#------------------------------------------------------------------------------ #$Date: 2021-08-03 05:37:33 +0300 (Tue, 03 Aug 2021) $ #$Revision: 267906 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/79/7707946.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_7707946 loop_ _publ_author_name 'Dhara, Suman' 'Panda, Sanjib' 'Lahiri, Goutam Kumar' _publ_section_title ; Redox induced S-S bond cleavage of 2,2′-dithiobisbenzothiazole - leading to a [2Ru-2S] core analogous to [2Fe-2S] Cluster ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02211C _journal_year 2021 _chemical_formula_moiety 'C44 H34 Cl N O P2 Ru S2, 2(C H2 Cl2)' _chemical_formula_sum 'C46 H38 Cl5 N O P2 Ru S2' _chemical_formula_weight 1025.15 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2021-04-14 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-05-10 deposited with the CCDC. 2021-07-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.332(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.6447(4) _cell_length_b 16.6071(5) _cell_length_c 11.6908(3) _cell_measurement_reflns_used 16233 _cell_measurement_temperature 152(3) _cell_measurement_theta_max 32.3790 _cell_measurement_theta_min 2.2360 _cell_volume 2236.96(12) _computing_cell_refinement 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 152(3) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \f -10.56 149.94 0.50 6.00 81.02 -9.84 31.50 -- 321 2 \w -81.21 26.29 0.50 6.00 -- 9.90 -30.17 -6.99 215 3 \w -100.87 13.63 0.50 6.00 -- -9.90 -56.72 89.28 229 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'Saxi-CrysAlisPro-abstract goniometer imported SAXI images' _diffrn_measurement_method '\w and \f scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0074509000 _diffrn_orient_matrix_UB_12 -0.0268492000 _diffrn_orient_matrix_UB_13 -0.0455378000 _diffrn_orient_matrix_UB_21 0.0376891000 _diffrn_orient_matrix_UB_22 -0.0240089000 _diffrn_orient_matrix_UB_23 0.0391854000 _diffrn_orient_matrix_UB_31 -0.0480645000 _diffrn_orient_matrix_UB_32 -0.0229934000 _diffrn_orient_matrix_UB_33 0.0122821000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0361 _diffrn_reflns_av_unetI/netI 0.0345 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 22467 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 1.760 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.851 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.69487 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic light yellow' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.522 _exptl_crystal_description block _exptl_crystal_F_000 1040 _exptl_crystal_size_max 0.86 _exptl_crystal_size_mid 0.68 _exptl_crystal_size_min 0.54 _refine_diff_density_max 1.571 _refine_diff_density_min -1.002 _refine_diff_density_rms 0.141 _refine_ls_abs_structure_details ; Flack x determined using 3424 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.01(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 523 _refine_ls_number_reflns 7771 _refine_ls_number_restraints 846 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0659 _refine_ls_R_factor_gt 0.0651 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+10.1723P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1796 _refine_ls_wR_factor_ref 0.1805 _reflns_Friedel_coverage 0.911 _reflns_Friedel_fraction_full 0.978 _reflns_Friedel_fraction_max 0.978 _reflns_number_gt 7638 _reflns_number_total 7771 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02211c2.cif _cod_data_source_block 3 _cod_database_code 7707946 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C30H30O1Cl1Ru1P2S2 _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_max 0.656 _shelx_estimated_absorpt_t_min 0.528 _reflns_odcompleteness_completeness 86.17 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 33.66 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 4. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5.a Secondary CH2 refined with riding coordinates: C45(H45A,H45B), C46(H46A,H46B) 5.b Aromatic/amide H refined with riding coordinates: C26(H26), C22(H22), C43(H43), C40(H40), C42(H42), C23(H23), C24(H24), C25(H25), C38(H38), C14(H14), C16(H16), C10(H10), C18(H18), C19(H19), C41(H41), C44(H44), C20(H20), C34(H34), C3(H3), C36(H36), C6(H6), C35(H35), C28(H28), C32(H32), C37(H37), C4(H4), C30(H30), C29(H29), C17(H17), C12(H12), C11(H11), C5(H5), C13(H13), C31(H31) ; _shelx_res_file ; TITL gkl_sdj_pph3_ss_re2_autored_a.res in P2(1) gkl_sdj_pph3_ss_re2_autored.res created by SHELXL-2018/3 at 09:19:56 on 14-Apr-2021 REM Old TITL GKL_SDJ_PPH3_SS_RE2_autored in P2(1) REM SHELXT solution in P2(1): R1 0.114, Rweak 0.053, Alpha 0.018 REM 2.749 for 9 systematic absences, Orientation as input REM Flack x = 0.011 ( 0.021 ) from 4086 Parsons' quotients REM Formula found by SHELXT: C47 O3 S Cl7 Ru CELL 0.71073 11.6447 16.6071 11.6908 90 98.332 90 ZERR 2 0.0004 0.0005 0.0003 0 0.003 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H Cl N O P Ru S UNIT 92 76 10 2 2 4 2 4 DELU SIMU 0.04 0.08 1.7 SIMU 0.04 0.08 1.7 RIGU L.S. 20 0 0 PLAN 10 SIZE 0.54 0.68 0.86 TEMP -123(2) BOND list 4 MORE -1 CONF BOND $H fmap 2 53 acta OMIT -3 50 OMIT 4 0 1 OMIT 2 0 0 OMIT 0 2 0 OMIT 0 1 1 OMIT 1 -1 0 OMIT 1 0 1 OMIT 0 -1 1 REM REM REM WGHT 0.103500 10.172300 FVAR 0.69234 RU1 7 0.705242 0.545002 0.787539 11.00000 0.02264 0.02642 = 0.01729 0.00154 -0.00402 -0.00159 P1 6 0.588493 0.464349 0.893020 11.00000 0.02143 0.02724 = 0.01834 -0.00165 -0.00103 0.00129 CL1 3 0.709647 0.649028 0.930953 11.00000 0.03417 0.03594 = 0.03691 -0.01118 0.00548 -0.00072 S1 8 0.635699 0.464000 0.618057 11.00000 0.04246 0.03872 = 0.01970 -0.00318 -0.00114 -0.01028 P2 6 0.821650 0.624379 0.678528 11.00000 0.02707 0.02862 = 0.01879 0.00191 -0.00153 -0.00170 S2 8 0.414405 0.562256 0.500811 11.00000 0.04392 0.07144 = 0.04490 0.00625 -0.00736 -0.00272 CL2 3 1.226431 0.345295 1.065526 11.00000 0.05677 0.07784 = 0.06909 0.00349 0.00298 -0.00661 CL3 3 1.221054 0.487542 1.203506 11.00000 0.08561 0.10546 = 0.10715 -0.03013 0.03656 -0.01427 CL4 3 0.989089 0.615681 0.167183 11.00000 0.08129 0.09043 = 0.07937 0.01075 0.00064 -0.00951 CL5 3 0.983839 0.774541 0.260551 11.00000 0.21621 0.10271 = 0.14707 -0.05947 0.00938 -0.01195 O1 5 0.919987 0.458292 0.895052 11.00000 0.02639 0.04115 = 0.04245 0.00344 -0.00340 0.00171 C21 1 0.600095 0.354302 0.877557 11.00000 0.02764 0.02415 = 0.02239 0.00189 -0.00615 0.00289 C26 1 0.522464 0.304780 0.921170 11.00000 0.03558 0.03256 = 0.03139 0.00025 0.00476 0.00163 AFIX 43 H26 2 0.465001 0.327693 0.961215 11.00000 -1.20000 AFIX 0 C39 1 0.927643 0.694108 0.757213 11.00000 0.03254 0.03365 = 0.02682 -0.00591 -0.00027 -0.00556 C22 1 0.689326 0.319474 0.827111 11.00000 0.02770 0.03338 = 0.02615 -0.00061 -0.00077 0.00701 AFIX 43 H22 2 0.746196 0.352437 0.799693 11.00000 -1.20000 AFIX 0 C43 1 1.040177 0.815031 0.767330 11.00000 0.04759 0.05354 = 0.06760 -0.00276 0.00632 -0.02636 AFIX 43 H43 2 1.058380 0.864806 0.734152 11.00000 -1.20000 AFIX 0 C40 1 0.980579 0.673277 0.867975 11.00000 0.02240 0.03702 = 0.02911 -0.00453 0.00441 -0.00019 AFIX 43 H40 2 0.959995 0.624684 0.902779 11.00000 -1.20000 AFIX 0 C9 1 0.432895 0.484306 0.851954 11.00000 0.02243 0.03181 = 0.03063 0.00093 0.00348 0.00392 C42 1 1.095511 0.794281 0.877122 11.00000 0.03644 0.05232 = 0.05804 -0.02354 -0.00200 -0.01486 AFIX 43 H42 2 1.154168 0.827964 0.916765 11.00000 -1.20000 AFIX 0 C23 1 0.694651 0.236755 0.817181 11.00000 0.03933 0.03589 = 0.02974 -0.00213 0.00095 0.00923 AFIX 43 H23 2 0.755240 0.213288 0.782036 11.00000 -1.20000 AFIX 0 C24 1 0.614374 0.187839 0.856960 11.00000 0.05582 0.02653 = 0.02805 0.00383 -0.00088 0.00596 AFIX 43 H24 2 0.619670 0.131054 0.849405 11.00000 -1.20000 AFIX 0 C25 1 0.526602 0.220816 0.907558 11.00000 0.04756 0.03143 = 0.03952 0.01340 0.00760 -0.00291 AFIX 43 H25 2 0.469187 0.187405 0.933166 11.00000 -1.20000 AFIX 0 C38 1 0.700622 0.662717 0.462163 11.00000 0.05523 0.05405 = 0.04059 0.01679 -0.01620 -0.01041 AFIX 43 H38 2 0.733125 0.614564 0.436883 11.00000 -1.20000 AFIX 0 C14 1 0.365227 0.436325 0.772815 11.00000 0.02798 0.05431 = 0.04102 -0.01062 -0.00707 0.00748 AFIX 43 H14 2 0.395540 0.388415 0.744343 11.00000 -1.20000 AFIX 0 C16 1 0.721564 0.490528 1.109403 11.00000 0.03458 0.03928 = 0.02321 -0.00294 -0.00406 0.00232 AFIX 43 H16 2 0.784325 0.499242 1.067235 11.00000 -1.20000 AFIX 0 C10 1 0.388381 0.555924 0.889469 11.00000 0.03522 0.03176 = 0.04292 -0.00248 0.00505 0.00456 AFIX 43 H10 2 0.435927 0.589639 0.942309 11.00000 -1.20000 AFIX 0 C18 1 0.652523 0.483075 1.292696 11.00000 0.07489 0.04884 = 0.02357 -0.00429 -0.00182 0.00210 AFIX 43 H18 2 0.667294 0.485142 1.374720 11.00000 -1.20000 AFIX 0 C19 1 0.540445 0.470288 1.236371 11.00000 0.07197 0.05834 = 0.02315 0.00071 0.01321 -0.00510 AFIX 43 H19 2 0.477805 0.464590 1.279546 11.00000 -1.20000 AFIX 0 C41 1 1.063895 0.724240 0.927266 11.00000 0.02251 0.05434 = 0.03549 -0.01872 -0.00378 -0.00084 AFIX 43 H41 2 1.099250 0.710478 1.003129 11.00000 -1.20000 AFIX 0 C44 1 0.959408 0.764627 0.705856 11.00000 0.05317 0.04701 = 0.03124 -0.00495 0.00316 -0.01988 AFIX 43 H44 2 0.925873 0.777989 0.629248 11.00000 -1.20000 AFIX 0 N1 4 0.548068 0.598981 0.695234 11.00000 0.02967 0.05265 = 0.03687 0.01813 0.00650 0.00364 C15 1 0.611667 0.475894 1.050208 11.00000 0.03430 0.02879 = 0.02284 -0.00415 0.00172 0.00070 C20 1 0.520464 0.465841 1.114566 11.00000 0.03754 0.04518 = 0.02661 -0.00246 0.00583 -0.00377 AFIX 43 H20 2 0.444260 0.455914 1.075924 11.00000 -1.20000 AFIX 0 C34 1 0.684033 0.758764 0.612515 11.00000 0.06166 0.04615 = 0.05294 0.02250 0.00829 0.00861 AFIX 43 H34 2 0.703938 0.776367 0.690176 11.00000 -1.20000 AFIX 0 C2 1 0.384381 0.648234 0.573835 11.00000 0.03350 0.06652 = 0.05308 0.03023 0.00494 -0.00442 C3 1 0.296753 0.704862 0.543380 11.00000 0.03171 0.05863 = 0.09416 0.02867 0.00832 0.00233 AFIX 43 H3 2 0.243093 0.701243 0.474152 11.00000 -1.20000 AFIX 0 C36 1 0.571557 0.771736 0.419541 11.00000 0.04822 0.08075 = 0.07945 0.05421 -0.00312 -0.00350 AFIX 43 H36 2 0.515236 0.799519 0.367088 11.00000 -1.20000 AFIX 0 C6 1 0.468134 0.734029 0.770931 11.00000 0.03567 0.07325 = 0.06277 0.04603 0.03547 0.03386 AFIX 43 H6 2 0.522799 0.745037 0.837611 11.00000 -1.20000 AFIX 0 C33 1 0.734288 0.689482 0.574342 11.00000 0.02666 0.04130 = 0.03732 0.01873 -0.00290 -0.00280 C35 1 0.604283 0.802010 0.535711 11.00000 0.05021 0.05980 = 0.09093 0.03662 0.00741 0.01191 AFIX 43 H35 2 0.571870 0.850691 0.559330 11.00000 -1.20000 AFIX 0 C28 1 0.979208 0.607595 0.518782 11.00000 0.05884 0.04665 = 0.05614 -0.00421 0.02891 -0.01448 AFIX 43 H28 2 0.977207 0.664739 0.515321 11.00000 -1.20000 AFIX 0 C7 1 0.466178 0.655070 0.672718 11.00000 0.02020 0.05359 = 0.05432 0.02708 0.00799 -0.00097 C32 1 0.915568 0.483709 0.591919 11.00000 0.03484 0.04020 = 0.03241 -0.00091 -0.00045 -0.00393 AFIX 43 H32 2 0.869521 0.454975 0.638916 11.00000 -1.20000 AFIX 0 C37 1 0.620167 0.705285 0.386403 11.00000 0.05609 0.07725 = 0.06548 0.02780 -0.03389 -0.01604 AFIX 43 H37 2 0.599579 0.686454 0.309431 11.00000 -1.20000 AFIX 0 C4 1 0.294514 0.764849 0.619922 11.00000 0.05097 0.06263 = 0.08904 0.02563 -0.00601 0.00083 AFIX 43 H4 2 0.235897 0.804366 0.600740 11.00000 -1.20000 AFIX 0 C8 1 0.835396 0.491897 0.851870 11.00000 0.02480 0.03282 = 0.02152 0.00547 0.00482 -0.00117 C30 1 1.052653 0.481826 0.457756 11.00000 0.04422 0.06642 = 0.04168 -0.01171 0.01015 -0.00198 AFIX 43 H30 2 1.101828 0.452462 0.414709 11.00000 -1.20000 AFIX 0 C45 1 1.165645 0.440347 1.071922 11.00000 0.06461 0.07837 = 0.08079 0.00333 0.00783 -0.00437 AFIX 23 H45A 2 1.080211 0.435631 1.065650 11.00000 -1.20000 H45B 2 1.183823 0.473395 1.006383 11.00000 -1.20000 AFIX 0 C29 1 1.048656 0.564345 0.452476 11.00000 0.06827 0.06906 = 0.05754 -0.01414 0.03484 -0.01267 AFIX 43 H29 2 1.093418 0.592261 0.403398 11.00000 -1.20000 AFIX 0 C27 1 0.912967 0.566538 0.589935 11.00000 0.03270 0.04015 = 0.01404 0.00299 0.00599 0.00242 C1 1 0.532350 0.543079 0.605579 11.00000 0.03986 0.05418 = 0.03628 0.01231 0.00045 -0.01044 C17 1 0.741414 0.492661 1.229068 11.00000 0.06198 0.03967 = 0.02618 -0.00266 -0.01033 0.00060 AFIX 43 H17 2 0.818071 0.500923 1.267663 11.00000 -1.20000 AFIX 0 C12 1 0.205938 0.528846 0.773342 11.00000 0.03094 0.06103 = 0.06253 0.01734 -0.00140 0.01441 AFIX 43 H12 2 0.127577 0.543474 0.747633 11.00000 -1.20000 AFIX 0 C11 1 0.276772 0.577652 0.850466 11.00000 0.03721 0.04989 = 0.06401 0.00544 0.00972 0.01366 AFIX 43 H11 2 0.247012 0.626633 0.876200 11.00000 -1.20000 AFIX 0 C5 1 0.369397 0.776641 0.726718 11.00000 0.04537 0.05599 = 0.09063 0.01585 0.00497 0.01484 AFIX 43 H5 2 0.348677 0.819425 0.773652 11.00000 -1.20000 AFIX 0 C13 1 0.250481 0.460196 0.735543 11.00000 0.02834 0.07099 = 0.07457 -0.01369 -0.02642 0.00379 AFIX 43 H13 2 0.202494 0.427161 0.682092 11.00000 -1.20000 AFIX 0 C46 1 0.894268 0.701197 0.183473 11.00000 0.12093 0.10368 = 0.06276 -0.02056 -0.01500 0.00190 AFIX 23 H46A 2 0.859663 0.722153 0.106911 11.00000 -1.20000 H46B 2 0.830923 0.685254 0.226872 11.00000 -1.20000 AFIX 0 C31 1 0.984631 0.442474 0.526063 11.00000 0.04132 0.05074 = 0.04263 -0.00815 0.00312 0.00127 AFIX 43 H31 2 0.985210 0.385285 0.527958 11.00000 -1.20000 AFIX 0 HKLF 4 REM gkl_sdj_pph3_ss_re2_autored_a.res in P2(1) REM wR2 = 0.1805, GooF = S = 1.089, Restrained GooF = 1.043 for all data REM R1 = 0.0651 for 7638 Fo > 4sig(Fo) and 0.0659 for all 7771 data REM 523 parameters refined using 846 restraints END WGHT 0.1035 10.1714 REM Highest difference peak 1.571, deepest hole -1.002, 1-sigma level 0.141 Q1 1 0.7973 0.7428 0.2422 11.00000 0.05 1.57 Q2 1 0.4910 0.7633 0.8035 11.00000 0.05 1.38 Q3 1 0.7376 0.5107 0.7461 11.00000 0.05 1.28 Q4 1 0.7429 0.5736 0.7444 11.00000 0.05 1.18 Q5 1 0.4526 0.7196 0.7285 11.00000 0.05 1.00 Q6 1 1.0646 0.7802 0.3075 11.00000 0.05 0.87 Q7 1 1.0733 0.5432 0.1337 11.00000 0.05 0.86 Q8 1 0.3398 0.6292 0.4734 11.00000 0.05 0.76 Q9 1 0.5883 0.6761 0.8094 11.00000 0.05 0.76 Q10 1 0.2098 0.8557 0.7654 11.00000 0.05 0.66 ; _shelx_res_checksum 74106 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.231 _oxdiff_exptl_absorpt_empirical_full_min 0.805 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.70524(6) 0.54500(5) 0.78754(6) 0.0228(2) Uani 1 1 d . U . . . P1 P 0.5885(2) 0.46435(17) 0.8930(2) 0.0227(6) Uani 1 1 d . U . . . Cl1 Cl 0.7096(3) 0.64903(17) 0.9310(3) 0.0356(6) Uani 1 1 d . U . . . S1 S 0.6357(3) 0.46400(19) 0.6181(2) 0.0342(6) Uani 1 1 d . U . . . P2 P 0.8217(2) 0.62438(17) 0.6785(2) 0.0253(6) Uani 1 1 d . U . . . S2 S 0.4144(3) 0.5623(3) 0.5008(3) 0.0548(10) Uani 1 1 d . U . . . Cl2 Cl 1.2264(4) 0.3453(3) 1.0655(4) 0.0685(11) Uani 1 1 d . U . . . Cl3 Cl 1.2211(5) 0.4875(4) 1.2035(6) 0.0972(18) Uani 1 1 d . U . . . Cl4 Cl 0.9891(5) 0.6157(4) 0.1672(5) 0.0848(14) Uani 1 1 d . U . . . Cl5 Cl 0.9838(11) 0.7745(6) 0.2606(9) 0.157(4) Uani 1 1 d . U . . . O1 O 0.9200(7) 0.4583(5) 0.8951(8) 0.0375(19) Uani 1 1 d . U . . . C21 C 0.6001(9) 0.3543(6) 0.8776(9) 0.0257(19) Uani 1 1 d . U . . . C26 C 0.5225(11) 0.3048(7) 0.9212(10) 0.033(2) Uani 1 1 d . U . . . H26 H 0.465001 0.327693 0.961215 0.040 Uiso 1 1 calc R . . . . C39 C 0.9276(10) 0.6941(7) 0.7572(10) 0.031(2) Uani 1 1 d . U . . . C22 C 0.6893(10) 0.3195(7) 0.8271(10) 0.030(2) Uani 1 1 d . U . . . H22 H 0.746196 0.352437 0.799693 0.035 Uiso 1 1 calc R . . . . C43 C 1.0402(14) 0.8150(10) 0.7673(16) 0.056(4) Uani 1 1 d . U . . . H43 H 1.058380 0.864806 0.734152 0.068 Uiso 1 1 calc R . . . . C40 C 0.9806(9) 0.6733(7) 0.8680(10) 0.029(2) Uani 1 1 d . U . . . H40 H 0.959995 0.624684 0.902779 0.035 Uiso 1 1 calc R . . . . C9 C 0.4329(9) 0.4843(7) 0.8520(10) 0.028(2) Uani 1 1 d . U . . . C42 C 1.0955(12) 0.7943(9) 0.8771(13) 0.050(3) Uani 1 1 d . U . . . H42 H 1.154168 0.827964 0.916765 0.060 Uiso 1 1 calc R . . . . C23 C 0.6947(11) 0.2368(8) 0.8172(10) 0.035(2) Uani 1 1 d . U . . . H23 H 0.755240 0.213288 0.782036 0.042 Uiso 1 1 calc R . . . . C24 C 0.6144(12) 0.1878(7) 0.8570(10) 0.037(2) Uani 1 1 d . U . . . H24 H 0.619670 0.131054 0.849405 0.045 Uiso 1 1 calc R . . . . C25 C 0.5266(12) 0.2208(7) 0.9076(11) 0.039(3) Uani 1 1 d . U . . . H25 H 0.469187 0.187405 0.933166 0.047 Uiso 1 1 calc R . . . . C38 C 0.7006(14) 0.6627(10) 0.4622(12) 0.052(3) Uani 1 1 d . U . . . H38 H 0.733125 0.614564 0.436883 0.063 Uiso 1 1 calc R . . . . C14 C 0.3652(11) 0.4363(9) 0.7728(12) 0.042(3) Uani 1 1 d . U . . . H14 H 0.395540 0.388415 0.744343 0.051 Uiso 1 1 calc R . . . . C16 C 0.7216(11) 0.4905(7) 1.1094(10) 0.033(2) Uani 1 1 d . U . . . H16 H 0.784325 0.499242 1.067235 0.040 Uiso 1 1 calc R . . . . C10 C 0.3884(10) 0.5559(8) 0.8895(11) 0.037(2) Uani 1 1 d . U . . . H10 H 0.435927 0.589639 0.942309 0.044 Uiso 1 1 calc R . . . . C18 C 0.6525(15) 0.4831(9) 1.2927(11) 0.050(3) Uani 1 1 d . U . . . H18 H 0.667294 0.485142 1.374720 0.060 Uiso 1 1 calc R . . . . C19 C 0.5404(15) 0.4703(10) 1.2364(11) 0.051(3) Uani 1 1 d . U . . . H19 H 0.477805 0.464590 1.279546 0.061 Uiso 1 1 calc R . . . . C41 C 1.0639(10) 0.7242(8) 0.9273(11) 0.038(2) Uani 1 1 d . U . . . H41 H 1.099250 0.710478 1.003129 0.046 Uiso 1 1 calc R . . . . C44 C 0.9594(13) 0.7646(9) 0.7059(12) 0.044(3) Uani 1 1 d . U . . . H44 H 0.925873 0.777989 0.629248 0.053 Uiso 1 1 calc R . . . . N1 N 0.5481(9) 0.5990(7) 0.6952(9) 0.040(2) Uani 1 1 d . U . . . C15 C 0.6117(10) 0.4759(7) 1.0502(9) 0.029(2) Uani 1 1 d . U . . . C20 C 0.5205(11) 0.4658(8) 1.1146(10) 0.036(2) Uani 1 1 d . U . . . H20 H 0.444260 0.455914 1.075924 0.044 Uiso 1 1 calc R . . . . C34 C 0.6840(15) 0.7588(9) 0.6125(14) 0.054(3) Uani 1 1 d . U . . . H34 H 0.703938 0.776367 0.690176 0.064 Uiso 1 1 calc R . . . . C2 C 0.3844(12) 0.6482(10) 0.5738(13) 0.051(3) Uani 1 1 d . U . . . C3 C 0.2968(13) 0.7049(10) 0.5434(18) 0.062(3) Uani 1 1 d . U . . . H3 H 0.243093 0.701243 0.474152 0.074 Uiso 1 1 calc R . . . . C36 C 0.5716(15) 0.7717(12) 0.4195(17) 0.071(4) Uani 1 1 d . U . . . H36 H 0.515236 0.799519 0.367088 0.085 Uiso 1 1 calc R . . . . C6 C 0.4681(12) 0.7340(10) 0.7709(14) 0.054(3) Uani 1 1 d . U . . . H6 H 0.522799 0.745037 0.837611 0.065 Uiso 1 1 calc R . . . . C33 C 0.7343(10) 0.6895(8) 0.5743(11) 0.036(2) Uani 1 1 d . U . . . C35 C 0.6043(14) 0.8020(11) 0.5357(18) 0.067(4) Uani 1 1 d . U . . . H35 H 0.571870 0.850691 0.559330 0.081 Uiso 1 1 calc R . . . . C28 C 0.9792(14) 0.6076(10) 0.5188(14) 0.052(4) Uani 1 1 d . U . . . H28 H 0.977207 0.664739 0.515321 0.062 Uiso 1 1 calc R . . . . C7 C 0.4662(10) 0.6551(9) 0.6727(12) 0.042(2) Uani 1 1 d . U . . . C32 C 0.9156(11) 0.4837(8) 0.5919(11) 0.036(2) Uani 1 1 d . U . . . H32 H 0.869521 0.454975 0.638916 0.044 Uiso 1 1 calc R . . . . C37 C 0.6202(15) 0.7053(12) 0.3864(16) 0.070(4) Uani 1 1 d . U . . . H37 H 0.599579 0.686454 0.309431 0.085 Uiso 1 1 calc R . . . . C4 C 0.2945(16) 0.7648(11) 0.6199(18) 0.069(4) Uani 1 1 d . U . . . H4 H 0.235897 0.804366 0.600740 0.083 Uiso 1 1 calc R . . . . C8 C 0.8354(9) 0.4919(7) 0.8519(9) 0.026(2) Uani 1 1 d . U . . . C30 C 1.0527(13) 0.4818(10) 0.4578(13) 0.050(3) Uani 1 1 d . U . . . H30 H 1.101828 0.452462 0.414709 0.060 Uiso 1 1 calc R . . . . C45 C 1.1656(17) 0.4403(13) 1.0719(19) 0.075(5) Uani 1 1 d . U . . . H45A H 1.080211 0.435631 1.065650 0.090 Uiso 1 1 calc R . . . . H45B H 1.183823 0.473395 1.006383 0.090 Uiso 1 1 calc R . . . . C29 C 1.0487(15) 0.5643(11) 0.4525(14) 0.062(4) Uani 1 1 d . U . . . H29 H 1.093418 0.592261 0.403398 0.075 Uiso 1 1 calc R . . . . C27 C 0.9130(10) 0.5665(7) 0.5899(9) 0.029(2) Uani 1 1 d . U . . . C1 C 0.5323(10) 0.5431(11) 0.6056(10) 0.044(2) Uani 1 1 d . U . . . C17 C 0.7414(14) 0.4927(8) 1.2291(11) 0.044(3) Uani 1 1 d . U . . . H17 H 0.818071 0.500923 1.267663 0.053 Uiso 1 1 calc R . . . . C12 C 0.2059(11) 0.5288(9) 0.7733(13) 0.052(3) Uani 1 1 d . U . . . H12 H 0.127577 0.543474 0.747633 0.063 Uiso 1 1 calc R . . . . C11 C 0.2768(12) 0.5777(9) 0.8505(14) 0.050(3) Uani 1 1 d . U . . . H11 H 0.247012 0.626633 0.876200 0.060 Uiso 1 1 calc R . . . . C5 C 0.3694(14) 0.7766(11) 0.7267(18) 0.064(4) Uani 1 1 d . U . . . H5 H 0.348677 0.819425 0.773652 0.077 Uiso 1 1 calc R . . . . C13 C 0.2505(12) 0.4602(11) 0.7355(15) 0.061(4) Uani 1 1 d . U . . . H13 H 0.202494 0.427161 0.682092 0.074 Uiso 1 1 calc R . . . . C46 C 0.894(2) 0.7012(16) 0.183(2) 0.099(7) Uani 1 1 d . U . . . H46A H 0.859663 0.722153 0.106911 0.118 Uiso 1 1 calc R . . . . H46B H 0.830923 0.685254 0.226872 0.118 Uiso 1 1 calc R . . . . C31 C 0.9846(12) 0.4425(10) 0.5261(12) 0.045(3) Uani 1 1 d . U . . . H31 H 0.985210 0.385285 0.527958 0.054 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0226(4) 0.0264(4) 0.0173(4) 0.0015(3) -0.0040(3) -0.0016(4) P1 0.0214(12) 0.0272(13) 0.0183(12) -0.0017(10) -0.0010(9) 0.0013(10) Cl1 0.0342(14) 0.0359(15) 0.0369(15) -0.0112(12) 0.0055(12) -0.0007(11) S1 0.0425(16) 0.0387(15) 0.0197(13) -0.0032(11) -0.0011(11) -0.0103(12) P2 0.0271(13) 0.0286(14) 0.0188(13) 0.0019(11) -0.0015(10) -0.0017(11) S2 0.0439(18) 0.071(3) 0.0449(18) 0.0063(17) -0.0074(14) -0.0027(17) Cl2 0.057(2) 0.078(3) 0.069(3) 0.003(2) 0.003(2) -0.007(2) Cl3 0.086(4) 0.105(4) 0.107(4) -0.030(3) 0.037(3) -0.014(3) Cl4 0.081(3) 0.090(3) 0.079(3) 0.011(3) 0.001(3) -0.010(3) Cl5 0.216(11) 0.103(5) 0.147(8) -0.059(5) 0.009(7) -0.012(6) O1 0.026(4) 0.041(5) 0.042(5) 0.003(4) -0.003(3) 0.002(3) C21 0.028(5) 0.024(4) 0.022(5) 0.002(4) -0.006(4) 0.003(3) C26 0.036(6) 0.033(5) 0.031(6) 0.000(4) 0.005(4) 0.002(4) C39 0.033(6) 0.034(5) 0.027(5) -0.006(4) 0.000(4) -0.006(4) C22 0.028(5) 0.033(5) 0.026(5) -0.001(4) -0.001(4) 0.007(4) C43 0.048(8) 0.054(8) 0.068(8) -0.003(6) 0.006(6) -0.026(6) C40 0.022(5) 0.037(6) 0.029(5) -0.005(4) 0.004(4) 0.000(4) C9 0.022(4) 0.032(5) 0.031(5) 0.001(4) 0.003(4) 0.004(4) C42 0.036(7) 0.052(7) 0.058(7) -0.024(6) -0.002(5) -0.015(5) C23 0.039(6) 0.036(5) 0.030(6) -0.002(5) 0.001(4) 0.009(4) C24 0.056(7) 0.027(5) 0.028(6) 0.004(4) -0.001(5) 0.006(4) C25 0.048(7) 0.031(5) 0.040(7) 0.013(5) 0.008(5) -0.003(5) C38 0.055(8) 0.054(8) 0.041(6) 0.017(5) -0.016(6) -0.010(6) C14 0.028(5) 0.054(7) 0.041(7) -0.011(5) -0.007(5) 0.007(5) C16 0.035(5) 0.039(6) 0.023(5) -0.003(5) -0.004(4) 0.002(5) C10 0.035(5) 0.032(6) 0.043(6) -0.002(5) 0.005(4) 0.005(5) C18 0.075(8) 0.049(8) 0.024(5) -0.004(5) -0.002(4) 0.002(7) C19 0.072(7) 0.058(8) 0.023(5) 0.001(6) 0.013(5) -0.005(7) C41 0.023(5) 0.054(6) 0.035(6) -0.019(5) -0.004(4) -0.001(5) C44 0.053(8) 0.047(6) 0.031(6) -0.005(5) 0.003(5) -0.020(6) N1 0.030(5) 0.053(5) 0.037(5) 0.018(4) 0.006(4) 0.004(4) C15 0.034(5) 0.029(5) 0.023(4) -0.004(4) 0.002(3) 0.001(4) C20 0.038(5) 0.045(7) 0.027(5) -0.002(5) 0.006(4) -0.004(5) C34 0.062(9) 0.046(7) 0.053(7) 0.023(5) 0.008(6) 0.009(6) C2 0.034(6) 0.067(7) 0.053(7) 0.030(5) 0.005(5) -0.004(5) C3 0.032(6) 0.059(8) 0.094(10) 0.029(6) 0.008(6) 0.002(6) C36 0.048(8) 0.081(9) 0.079(8) 0.054(8) -0.003(7) -0.003(7) C6 0.036(6) 0.073(8) 0.063(7) 0.046(5) 0.035(5) 0.034(6) C33 0.027(5) 0.041(6) 0.037(5) 0.019(4) -0.003(4) -0.003(4) C35 0.050(8) 0.060(9) 0.091(9) 0.037(7) 0.007(7) 0.012(7) C28 0.059(9) 0.047(7) 0.056(9) -0.004(6) 0.029(7) -0.014(6) C7 0.020(5) 0.054(6) 0.054(6) 0.027(5) 0.008(4) -0.001(4) C32 0.035(6) 0.040(5) 0.032(6) -0.001(5) 0.000(4) -0.004(5) C37 0.056(9) 0.077(9) 0.065(9) 0.028(7) -0.034(7) -0.016(7) C4 0.051(9) 0.063(8) 0.089(10) 0.026(7) -0.006(7) 0.001(7) C8 0.025(4) 0.033(5) 0.022(5) 0.005(4) 0.005(4) -0.001(4) C30 0.044(7) 0.066(7) 0.042(7) -0.012(6) 0.010(5) -0.002(6) C45 0.065(11) 0.078(10) 0.081(11) 0.003(9) 0.008(9) -0.004(9) C29 0.068(9) 0.069(8) 0.058(8) -0.014(7) 0.035(7) -0.013(7) C27 0.033(5) 0.040(5) 0.014(4) 0.003(4) 0.006(4) 0.002(4) C1 0.040(6) 0.054(6) 0.036(5) 0.012(5) 0.000(4) -0.010(6) C17 0.062(7) 0.040(7) 0.026(5) -0.003(5) -0.010(4) 0.001(6) C12 0.031(6) 0.061(9) 0.063(8) 0.017(6) -0.001(5) 0.014(5) C11 0.037(6) 0.050(7) 0.064(8) 0.005(6) 0.010(5) 0.014(5) C5 0.045(7) 0.056(8) 0.091(10) 0.016(7) 0.005(7) 0.015(6) C13 0.028(6) 0.071(9) 0.075(10) -0.014(7) -0.026(6) 0.004(6) C46 0.121(18) 0.104(15) 0.063(12) -0.021(11) -0.015(12) 0.002(11) C31 0.041(7) 0.051(7) 0.043(7) -0.008(5) 0.003(5) 0.001(5) 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Ru1 Cl1 89.95(10) . . ? P1 Ru1 S1 87.88(9) . . ? P1 Ru1 P2 178.92(10) . . ? Cl1 Ru1 S1 159.42(11) . . ? P2 Ru1 Cl1 91.10(10) . . ? P2 Ru1 S1 91.05(10) . . ? N1 Ru1 P1 89.2(3) . . ? N1 Ru1 Cl1 88.9(3) . . ? N1 Ru1 S1 70.6(3) . . ? N1 Ru1 P2 90.6(3) . . ? C8 Ru1 P1 91.0(3) . . ? C8 Ru1 Cl1 97.3(4) . . ? C8 Ru1 S1 103.2(4) . . ? C8 Ru1 P2 89.1(3) . . ? C8 Ru1 N1 173.7(5) . . ? C21 P1 Ru1 116.9(4) . . ? C9 P1 Ru1 112.3(4) . . ? C9 P1 C21 103.7(5) . . ? C15 P1 Ru1 116.8(4) . . ? C15 P1 C21 101.6(5) . . ? C15 P1 C9 103.9(5) . . ? C1 S1 Ru1 78.4(4) . . ? C39 P2 Ru1 118.2(4) . . ? C39 P2 C27 102.0(5) . . ? C33 P2 Ru1 112.3(4) . . ? C33 P2 C39 103.3(6) . . ? C33 P2 C27 104.1(6) . . ? C27 P2 Ru1 115.3(4) . . ? C2 S2 C1 89.9(8) . . ? C26 C21 P1 119.7(9) . . ? C26 C21 C22 118.7(10) . . ? C22 C21 P1 121.5(9) . . ? C21 C26 H26 119.4 . . ? C21 C26 C25 121.1(11) . . ? C25 C26 H26 119.4 . . ? C40 C39 P2 118.9(9) . . ? C44 C39 P2 121.0(9) . . ? C44 C39 C40 120.0(11) . . ? C21 C22 H22 120.2 . . ? C23 C22 C21 119.6(11) . . ? C23 C22 H22 120.2 . . ? C42 C43 H43 119.4 . . ? C44 C43 H43 119.4 . . ? C44 C43 C42 121.3(15) . . ? C39 C40 H40 120.2 . . ? C39 C40 C41 119.6(12) . . ? C41 C40 H40 120.2 . . ? C14 C9 P1 121.2(9) . . ? C14 C9 C10 120.1(11) . . ? C10 C9 P1 118.0(9) . . ? C43 C42 H42 120.5 . . ? C41 C42 C43 119.0(12) . . ? C41 C42 H42 120.5 . . ? C22 C23 H23 119.3 . . ? C24 C23 C22 121.4(12) . . ? C24 C23 H23 119.3 . . ? C23 C24 H24 120.0 . . ? C25 C24 C23 119.9(11) . . ? C25 C24 H24 120.0 . . ? C26 C25 H25 120.4 . . ? C24 C25 C26 119.1(12) . . ? C24 C25 H25 120.4 . . ? C33 C38 H38 119.6 . . ? C33 C38 C37 120.9(17) . . ? C37 C38 H38 119.6 . . ? C9 C14 H14 120.9 . . ? C9 C14 C13 118.1(13) . . ? C13 C14 H14 120.9 . . ? C15 C16 H16 119.5 . . ? C15 C16 C17 121.1(12) . . ? C17 C16 H16 119.5 . . ? C9 C10 H10 120.0 . . ? C11 C10 C9 120.1(12) . . ? C11 C10 H10 120.0 . . ? C19 C18 H18 120.3 . . ? C17 C18 H18 120.3 . . ? C17 C18 C19 119.5(12) . . ? C18 C19 H19 120.3 . . ? C18 C19 C20 119.5(13) . . ? C20 C19 H19 120.3 . . ? C40 C41 H41 119.6 . . ? C42 C41 C40 120.7(12) . . ? C42 C41 H41 119.6 . . ? C39 C44 H44 120.3 . . ? C43 C44 C39 119.3(14) . . ? C43 C44 H44 120.3 . . ? C7 N1 Ru1 155.8(11) . . ? C7 N1 C1 107.8(12) . . ? C1 N1 Ru1 96.2(8) . . ? C16 C15 P1 120.8(9) . . ? C16 C15 C20 118.1(10) . . ? C20 C15 P1 121.0(9) . . ? C19 C20 H20 119.7 . . ? C15 C20 C19 120.7(12) . . ? C15 C20 H20 119.7 . . ? C33 C34 H34 120.3 . . ? C35 C34 H34 120.3 . . ? C35 C34 C33 119.4(16) . . ? C3 C2 S2 128.7(14) . . ? C7 C2 S2 108.4(11) . . ? C7 C2 C3 123.0(17) . . ? C2 C3 H3 122.8 . . ? C4 C3 C2 114.5(17) . . ? C4 C3 H3 122.8 . . ? C35 C36 H36 120.0 . . ? C37 C36 H36 120.0 . . ? C37 C36 C35 119.9(15) . . ? C7 C6 H6 129.0 . . ? C5 C6 H6 129.0 . . ? C5 C6 C7 102.0(15) . . ? C38 C33 P2 119.7(11) . . ? C38 C33 C34 119.6(13) . . ? C34 C33 P2 119.7(11) . . ? C34 C35 C36 119.1(17) . . ? C34 C35 H35 120.5 . . ? C36 C35 H35 120.5 . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? C27 C28 C29 119.7(14) . . ? N1 C7 C2 119.4(15) . . ? N1 C7 C6 117.1(11) . . ? C2 C7 C6 123.4(12) . . ? C27 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C31 C32 C27 120.1(13) . . ? C38 C37 H37 119.5 . . ? C36 C37 C38 121.1(18) . . ? C36 C37 H37 119.5 . . ? C3 C4 H4 116.0 . . ? C3 C4 C5 128.0(17) . . ? C5 C4 H4 116.0 . . ? O1 C8 Ru1 178.9(10) . . ? C29 C30 H30 120.5 . . ? C31 C30 H30 120.5 . . ? C31 C30 C29 119.0(14) . . ? Cl2 C45 Cl3 110.0(11) . . ? Cl2 C45 H45A 109.7 . . ? Cl2 C45 H45B 109.7 . . ? Cl3 C45 H45A 109.7 . . ? Cl3 C45 H45B 109.7 . . ? H45A C45 H45B 108.2 . . ? C28 C29 H29 119.8 . . ? C30 C29 C28 120.5(15) . . ? C30 C29 H29 119.8 . . ? C28 C27 P2 119.5(10) . . ? C32 C27 P2 121.4(9) . . ? C32 C27 C28 119.1(12) . . ? S2 C1 S1 130.8(10) . . ? N1 C1 S1 114.7(8) . . ? N1 C1 S2 114.5(11) . . ? C16 C17 H17 119.4 . . ? C18 C17 C16 121.2(13) . . ? C18 C17 H17 119.4 . . ? C11 C12 H12 120.5 . . ? C13 C12 H12 120.5 . . ? C13 C12 C11 118.9(12) . . ? C10 C11 C12 120.7(13) . . ? C10 C11 H11 119.7 . . ? C12 C11 H11 119.7 . . ? C6 C5 C4 128.7(19) . . ? C6 C5 H5 115.7 . . ? C4 C5 H5 115.7 . . ? C14 C13 H13 119.0 . . ? C12 C13 C14 122.0(14) . . ? C12 C13 H13 119.0 . . ? Cl4 C46 H46A 110.6 . . ? Cl4 C46 H46B 110.6 . . ? Cl5 C46 Cl4 105.6(14) . . ? Cl5 C46 H46A 110.6 . . ? Cl5 C46 H46B 110.6 . . ? H46A C46 H46B 108.8 . . ? C32 C31 H31 119.2 . . ? C30 C31 C32 121.6(14) . . ? C30 C31 H31 119.2 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 P1 2.377(3) . ? Ru1 Cl1 2.403(3) . ? Ru1 S1 2.434(3) . ? Ru1 P2 2.387(3) . ? Ru1 N1 2.178(11) . ? Ru1 C8 1.819(11) . ? P1 C21 1.843(11) . ? P1 C9 1.836(11) . ? P1 C15 1.828(11) . ? S1 C1 1.773(16) . ? P2 C39 1.839(11) . ? P2 C33 1.824(12) . ? P2 C27 1.856(11) . ? S2 C2 1.725(18) . ? S2 C1 1.732(12) . ? Cl2 C45 1.74(2) . ? Cl3 C45 1.76(2) . ? Cl4 C46 1.83(3) . ? Cl5 C46 1.76(3) . ? O1 C8 1.180(14) . ? C21 C26 1.374(17) . ? C21 C22 1.393(16) . ? C26 H26 0.9500 . ? C26 C25 1.405(18) . ? C39 C40 1.395(17) . ? C39 C44 1.390(18) . ? C22 H22 0.9500 . ? C22 C23 1.381(17) . ? C43 H43 0.9500 . ? C43 C42 1.39(2) . ? C43 C44 1.38(2) . ? C40 H40 0.9500 . ? C40 C41 1.394(17) . ? C9 C14 1.379(17) . ? C9 C10 1.393(17) . ? C42 H42 0.9500 . ? C42 C41 1.38(2) . ? C23 H23 0.9500 . ? C23 C24 1.370(19) . ? C24 H24 0.9500 . ? C24 C25 1.367(19) . ? C25 H25 0.9500 . ? C38 H38 0.9500 . ? C38 C33 1.39(2) . ? C38 C37 1.39(2) . ? C14 H14 0.9500 . ? C14 C13 1.401(18) . ? C16 H16 0.9500 . ? C16 C15 1.385(16) . ? C16 C17 1.385(17) . ? C10 H10 0.9500 . ? C10 C11 1.362(18) . ? C18 H18 0.9500 . ? C18 C19 1.39(2) . ? C18 C17 1.37(2) . ? C19 H19 0.9500 . ? C19 C20 1.411(17) . ? C41 H41 0.9500 . ? C44 H44 0.9500 . ? N1 C7 1.332(17) . ? N1 C1 1.39(2) . ? C15 C20 1.398(16) . ? C20 H20 0.9500 . ? C34 H34 0.9500 . ? C34 C33 1.39(2) . ? C34 C35 1.39(2) . ? C2 C3 1.40(2) . ? C2 C7 1.39(2) . ? C3 H3 0.9500 . ? C3 C4 1.34(3) . ? C36 H36 0.9500 . ? C36 C35 1.45(3) . ? C36 C37 1.32(3) . ? C6 H6 0.9500 . ? C6 C7 1.74(2) . ? C6 C5 1.38(2) . ? C35 H35 0.9500 . ? C28 H28 0.9500 . ? C28 C29 1.40(2) . ? C28 C27 1.392(18) . ? C32 H32 0.9500 . ? C32 C27 1.376(19) . ? C32 C31 1.37(2) . ? C37 H37 0.9500 . ? C4 H4 0.9500 . ? C4 C5 1.43(3) . ? C30 H30 0.9500 . ? C30 C29 1.37(3) . ? C30 C31 1.37(2) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C29 H29 0.9500 . ? C17 H17 0.9500 . ? C12 H12 0.9500 . ? C12 C11 1.39(2) . ? C12 C13 1.35(2) . ? C11 H11 0.9500 . ? C5 H5 0.9500 . ? C13 H13 0.9500 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C31 H31 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru1 P1 C21 C26 -169.8(8) . . . . ? Ru1 P1 C21 C22 13.2(10) . . . . ? Ru1 P1 C9 C14 96.9(11) . . . . ? Ru1 P1 C9 C10 -73.7(9) . . . . ? Ru1 P1 C15 C16 -35.3(11) . . . . ? Ru1 P1 C15 C20 148.3(9) . . . . ? Ru1 S1 C1 S2 178.3(10) . . . . ? Ru1 S1 C1 N1 -2.1(8) . . . . ? Ru1 P2 C39 C40 32.4(11) . . . . ? Ru1 P2 C39 C44 -150.8(10) . . . . ? Ru1 P2 C33 C38 -92.5(11) . . . . ? Ru1 P2 C33 C34 75.6(11) . . . . ? Ru1 P2 C27 C28 176.7(10) . . . . ? Ru1 P2 C27 C32 -2.5(11) . . . . ? Ru1 N1 C7 C2 172.6(15) . . . . ? Ru1 N1 C7 C6 -7(3) . . . . ? Ru1 N1 C1 S1 2.3(9) . . . . ? Ru1 N1 C1 S2 -178.0(7) . . . . ? P1 C21 C26 C25 177.9(9) . . . . ? P1 C21 C22 C23 -179.9(9) . . . . ? P1 C9 C14 C13 -172.9(13) . . . . ? P1 C9 C10 C11 172.5(11) . . . . ? P1 C15 C20 C19 176.3(11) . . . . ? P2 C39 C40 C41 177.9(9) . . . . ? P2 C39 C44 C43 -179.3(12) . . . . ? S2 C2 C3 C4 178.7(13) . . . . ? S2 C2 C7 N1 -0.4(15) . . . . ? S2 C2 C7 C6 179.6(8) . . . . ? C21 P1 C9 C14 -30.2(12) . . . . ? C21 P1 C9 C10 159.2(9) . . . . ? C21 P1 C15 C16 93.1(10) . . . . ? C21 P1 C15 C20 -83.4(11) . . . . ? C21 C26 C25 C24 4.5(19) . . . . ? C21 C22 C23 C24 -0.6(18) . . . . ? C26 C21 C22 C23 3.0(16) . . . . ? C39 P2 C33 C38 139.1(11) . . . . ? C39 P2 C33 C34 -52.8(12) . . . . ? C39 P2 C27 C28 -53.9(12) . . . . ? C39 P2 C27 C32 126.9(10) . . . . ? C39 C40 C41 C42 -0.9(18) . . . . ? C22 C21 C26 C25 -5.0(17) . . . . ? C22 C23 C24 C25 0.1(19) . . . . ? C43 C42 C41 C40 2(2) . . . . ? C40 C39 C44 C43 -3(2) . . . . ? C9 P1 C21 C26 -45.7(10) . . . . ? C9 P1 C21 C22 137.3(9) . . . . ? C9 P1 C15 C16 -159.5(10) . . . . ? C9 P1 C15 C20 24.1(12) . . . . ? C9 C14 C13 C12 1(3) . . . . ? C9 C10 C11 C12 0(2) . . . . ? C42 C43 C44 C39 4(2) . . . . ? C23 C24 C25 C26 -2.0(19) . . . . ? C14 C9 C10 C11 1.8(19) . . . . ? C16 C15 C20 C19 0(2) . . . . ? C10 C9 C14 C13 -2(2) . . . . ? C18 C19 C20 C15 -1(2) . . . . ? C19 C18 C17 C16 1(2) . . . . ? C44 C39 C40 C41 1.1(18) . . . . ? C44 C43 C42 C41 -4(2) . . . . ? C15 P1 C21 C26 61.9(10) . . . . ? C15 P1 C21 C22 -115.1(9) . . . . ? C15 P1 C9 C14 -136.0(11) . . . . ? C15 P1 C9 C10 53.4(10) . . . . ? C15 C16 C17 C18 -2(2) . . . . ? C2 S2 C1 S1 -179.2(10) . . . . ? C2 S2 C1 N1 1.2(10) . . . . ? C2 C3 C4 C5 0(3) . . . . ? C3 C2 C7 N1 -179.2(13) . . . . ? C3 C2 C7 C6 1(2) . . . . ? C3 C4 C5 C6 7(3) . . . . ? C33 P2 C39 C40 157.0(10) . . . . ? C33 P2 C39 C44 -26.2(12) . . . . ? C33 P2 C27 C28 53.3(12) . . . . ? C33 P2 C27 C32 -125.9(10) . . . . ? C33 C38 C37 C36 -1(3) . . . . ? C33 C34 C35 C36 3(2) . . . . ? C35 C34 C33 P2 -170.9(12) . . . . ? C35 C34 C33 C38 -3(2) . . . . ? C35 C36 C37 C38 1(3) . . . . ? C7 N1 C1 S1 178.7(9) . . . . ? C7 N1 C1 S2 -1.6(13) . . . . ? C7 C2 C3 C4 -3(2) . . . . ? C7 C6 C5 C4 -7(2) . . . . ? C37 C38 C33 P2 170.1(12) . . . . ? C37 C38 C33 C34 2(2) . . . . ? C37 C36 C35 C34 -2(3) . . . . ? C29 C28 C27 P2 179.6(13) . . . . ? C29 C28 C27 C32 -1(2) . . . . ? C29 C30 C31 C32 -2(2) . . . . ? C27 P2 C39 C40 -95.2(10) . . . . ? C27 P2 C39 C44 81.6(12) . . . . ? C27 P2 C33 C38 32.8(12) . . . . ? C27 P2 C33 C34 -159.0(11) . . . . ? C27 C28 C29 C30 -1(3) . . . . ? C27 C32 C31 C30 0(2) . . . . ? C1 S2 C2 C3 178.2(14) . . . . ? C1 S2 C2 C7 -0.5(10) . . . . ? C1 N1 C7 C2 1.3(15) . . . . ? C1 N1 C7 C6 -178.7(9) . . . . ? C17 C16 C15 P1 -174.6(10) . . . . ? C17 C16 C15 C20 2.0(19) . . . . ? C17 C18 C19 C20 1(2) . . . . ? C11 C12 C13 C14 1(3) . . . . ? C5 C6 C7 N1 -176.0(12) . . . . ? C5 C6 C7 C2 4.0(16) . . . . ? C13 C12 C11 C10 -1(2) . . . . ? C31 C32 C27 P2 -179.5(10) . . . . ? C31 C32 C27 C28 1(2) . . . . ? C31 C30 C29 C28 2(3) . . . . ?