#------------------------------------------------------------------------------ #$Date: 2026-05-07 23:59:01 +0100 (Thu, 07 May 2026) $ #$Revision: 305893 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/09/7720999.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_7720999 loop_ _publ_author_name 'Bera, Jitendra K.' 'Yadav, Sudhir' 'Chourasia, Vishal' 'Ranjan, Prabodh' 'De, Subhabrata' 'Saptal, Vitthal Bhimrao' _publ_section_title ; Cooperative Ruthenium Catalyst for Deaminative Coupling of Primary Amines to Symmetrical Secondary Amines ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00770H _journal_year 2026 _chemical_formula_moiety 'C52 H47 N4 O P2 Ru, Cl, C H2 Cl2' _chemical_formula_sum 'C53 H49 Cl3 N4 O P2 Ru' _chemical_formula_weight 1027.32 _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' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2019-06-13 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2022-03-23 deposited with the CCDC. 2026-05-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.038(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.990(2) _cell_length_b 20.087(3) _cell_length_c 19.489(3) _cell_measurement_reflns_used 9846 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.36 _cell_measurement_theta_min 2.25 _cell_volume 5356.3(14) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _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 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 100.15 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0843 _diffrn_reflns_av_unetI/netI 0.0794 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 50434 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.358 _diffrn_reflns_theta_min 2.137 _exptl_absorpt_coefficient_mu 0.541 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.382 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.274 _exptl_crystal_description needle _exptl_crystal_F_000 2112 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.18 _refine_diff_density_max 3.143 _refine_diff_density_min -1.391 _refine_diff_density_rms 0.131 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 584 _refine_ls_number_reflns 13290 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0892 _refine_ls_R_factor_gt 0.0678 _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^)+(0.0936P)^2^+7.7081P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1675 _refine_ls_wR_factor_ref 0.1784 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10072 _reflns_number_total 13290 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00770h2.cif _cod_data_source_block 1 _cod_original_cell_volume 5356.3(15) _cod_database_code 7720999 _shelx_shelxl_version_number 2018/3 _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 0.909 _shelx_estimated_absorpt_t_min 0.900 _exptl_absorpt_special_details SADABS _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C1S(H1SA,H1SB) 2.b Aromatic/amide H refined with riding coordinates: N4(H4), C42(H42), C22(H22), C7(H7), C18(H18), C6(H6), C40(H40), C28(H28), C1(H1), C37(H37), C10(H10), C27(H27), C34(H34), C24(H24), C19(H19), C38(H38), C52(H52), C36(H36), C26(H26), C39(H39), C3(H3), C2(H2), C48(H48), C30(H30), C46(H46), C45(H45), C25(H25), C49(H49), C32(H32), C21(H21), C44(H44), C31(H31), C43(H43), C33(H33), C20(H20), C51(H51), C50(H50) 2.c Idealised Me refined as rotating group: C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C) ; _shelx_res_file ; TITL 3_a.res in P2(1)/n 1.res created by SHELXL-2018/3 at 11:02:25 on 12-Jun-2019 REM Old TITL 21jana_0m in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.132, Rweak 0.015, Alpha 0.033 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C53 Cl5 N4 O Ru REM 3_a.res in P2(1)/n REM wR2 = 0.1800, GooF = S = 1.034, Restrained GooF = 1.034 for all data REM 580 parameters refined using 0 restraints REM Highest difference peak 3.125, deepest hole -1.420, 1-sigma level 0.132 REM wR2 = 0.1799, GooF = S = 1.034, Restrained GooF = 1.034 for all data REM wR2 = 0.1780, GooF = S = 1.046, Restrained GooF = 1.046 for all data REM 584 parameters refined using 0 restraints REM Highest difference peak 3.138, deepest hole -1.390, 1-sigma level 0.130 CELL 0.71073 13.9901 20.0867 19.4892 90 102.038 90 ZERR 4 0.0023 0.0033 0.0033 0 0.003 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl N O P Ru UNIT 212 196 12 16 4 8 4 L.S. 4 PLAN 20 0 0 SIZE 0.2 0.18 0.19 TEMP -173 GRID BOND $H ABIN fmap 2 acta MERG 2 REM REM REM WGHT 0.093600 7.708100 FVAR 0.28056 RU1 7 0.795780 0.662443 0.776288 11.00000 0.01074 0.02133 = 0.00746 0.00107 0.00022 -0.00128 P1 6 0.744798 0.617012 0.663585 11.00000 0.01131 0.02324 = 0.00957 -0.00054 0.00181 -0.00022 P2 6 0.872389 0.698994 0.888722 11.00000 0.01391 0.02418 = 0.00976 0.00160 -0.00090 -0.00274 CL1 3 0.529773 0.568847 0.858890 11.00000 0.04494 0.05337 = 0.02070 0.00411 0.00690 -0.02335 CL2S 3 0.651124 0.442804 1.002274 11.00000 0.04050 0.05698 = 0.05763 -0.01946 0.00405 0.00774 CL1S 3 0.718523 0.554260 1.097048 11.00000 0.04070 0.06525 = 0.08164 -0.03009 -0.00047 0.00983 O1 5 0.787975 0.526695 0.836642 11.00000 0.03114 0.03491 = 0.02535 0.00310 -0.00501 -0.00899 N2 4 0.816262 0.760669 0.731929 11.00000 0.01154 0.02092 = 0.00768 -0.00144 -0.00007 0.00063 N1 4 0.974459 0.739675 0.718215 11.00000 0.01053 0.02780 = 0.01380 -0.00132 0.00282 0.00091 N3 4 0.658100 0.714635 0.772181 11.00000 0.01233 0.03062 = 0.01121 -0.00215 0.00531 0.00065 N4 4 0.568182 0.701462 0.783992 11.00000 0.01407 0.03164 = 0.01293 0.00004 0.00356 -0.00402 AFIX 43 H4 2 0.551962 0.664289 0.802571 11.00000 -1.20000 AFIX 0 C5 1 0.899294 0.783394 0.711914 11.00000 0.01406 0.02651 = 0.00969 0.00084 0.00443 0.00176 C23 1 0.613724 0.597323 0.636118 11.00000 0.01455 0.02234 = 0.01117 -0.00251 -0.00109 0.00127 C8 1 0.740555 0.802818 0.726099 11.00000 0.01299 0.03014 = 0.00483 -0.00111 0.00238 0.00066 C4 1 0.905723 0.849582 0.687430 11.00000 0.01861 0.02864 = 0.01202 0.00263 0.00357 -0.00211 C17 1 0.770674 0.672091 0.595261 11.00000 0.01794 0.02675 = 0.00968 -0.00219 0.00191 -0.00046 C35 1 0.948243 0.772619 0.887031 11.00000 0.01624 0.02630 = 0.00686 -0.00186 -0.00167 -0.00665 C29 1 0.801579 0.537943 0.647064 11.00000 0.01745 0.02080 = 0.01904 0.00123 0.00934 0.00286 C42 1 0.814823 0.773269 0.997542 11.00000 0.02558 0.02707 = 0.01590 0.00143 0.00264 -0.00325 AFIX 43 H42 2 0.875078 0.796388 1.002218 11.00000 -1.20000 AFIX 0 C22 1 0.853975 0.663871 0.567633 11.00000 0.01920 0.03444 = 0.01801 0.00163 0.00269 0.00350 AFIX 43 H22 2 0.892660 0.624946 0.578805 11.00000 -1.20000 AFIX 0 C7 1 0.744066 0.869317 0.703875 11.00000 0.02040 0.03251 = 0.01370 0.00199 0.00383 0.00609 AFIX 43 H7 2 0.689707 0.897925 0.702825 11.00000 -1.20000 AFIX 0 C18 1 0.713154 0.728803 0.577458 11.00000 0.01828 0.02899 = 0.01012 -0.00224 -0.00242 0.00096 AFIX 43 H18 2 0.655135 0.734469 0.594903 11.00000 -1.20000 AFIX 0 C9 1 0.652799 0.775978 0.745503 11.00000 0.01616 0.02610 = 0.01069 0.00003 0.00389 0.00102 C6 1 0.825306 0.892431 0.683958 11.00000 0.02434 0.02467 = 0.01688 0.00520 0.00516 0.00147 AFIX 43 H6 2 0.827835 0.936922 0.667898 11.00000 -1.20000 AFIX 0 C11 1 0.505799 0.753349 0.763337 11.00000 0.01038 0.03764 = 0.01768 -0.00773 0.00249 -0.00047 C40 1 1.050007 0.768619 0.895611 11.00000 0.01886 0.02975 = 0.02177 -0.00151 -0.00030 -0.00088 AFIX 43 H40 2 1.081857 0.727121 0.907217 11.00000 -1.20000 AFIX 0 C28 1 0.566138 0.574069 0.687130 11.00000 0.01378 0.02650 = 0.01436 -0.00312 0.00139 -0.00166 AFIX 43 H28 2 0.600306 0.570981 0.734560 11.00000 -1.20000 AFIX 0 C1 1 1.054499 0.761175 0.698407 11.00000 0.01411 0.03435 = 0.02402 0.00204 0.00561 0.00161 AFIX 43 H1 2 1.107244 0.730764 0.701562 11.00000 -1.20000 AFIX 0 C37 1 0.959009 0.890197 0.863352 11.00000 0.02613 0.02940 = 0.01512 -0.00097 0.00543 -0.00238 AFIX 43 H37 2 0.928137 0.932114 0.852417 11.00000 -1.20000 AFIX 0 C10 1 0.558664 0.801722 0.738605 11.00000 0.01722 0.03540 = 0.01473 -0.00258 0.00365 0.00375 AFIX 43 H10 2 0.535961 0.844074 0.720485 11.00000 -1.20000 AFIX 0 C27 1 0.468244 0.555244 0.668803 11.00000 0.01016 0.03050 = 0.02343 -0.00265 0.00660 -0.00319 AFIX 43 H27 2 0.435662 0.539249 0.703687 11.00000 -1.20000 AFIX 0 C34 1 0.895178 0.521267 0.683576 11.00000 0.02072 0.03569 = 0.02053 -0.00297 -0.00385 0.00762 AFIX 43 H34 2 0.929280 0.550713 0.718376 11.00000 -1.20000 AFIX 0 C24 1 0.563654 0.601372 0.566318 11.00000 0.01468 0.03097 = 0.01363 0.00070 0.00273 -0.00122 AFIX 43 H24 2 0.595940 0.617233 0.531213 11.00000 -1.20000 AFIX 0 C19 1 0.741136 0.777592 0.533657 11.00000 0.02944 0.02642 = 0.01515 -0.00004 -0.00305 0.00057 AFIX 43 H19 2 0.702720 0.816567 0.521980 11.00000 -1.20000 AFIX 0 C38 1 1.059691 0.884444 0.871257 11.00000 0.02881 0.02919 = 0.01959 -0.00214 0.00754 -0.00907 AFIX 43 H38 2 1.097932 0.922311 0.865489 11.00000 -1.20000 AFIX 0 C52 1 0.965845 0.634413 1.013239 11.00000 0.02372 0.03623 = 0.01701 0.00538 -0.00371 -0.00438 AFIX 43 H52 2 0.924978 0.659713 1.036667 11.00000 -1.20000 AFIX 0 C36 1 0.903667 0.834504 0.871482 11.00000 0.02106 0.03091 = 0.01027 0.00022 0.00265 -0.00159 AFIX 43 H36 2 0.834894 0.838557 0.866420 11.00000 -1.20000 AFIX 0 C26 1 0.418610 0.559892 0.599732 11.00000 0.01394 0.02637 = 0.02871 -0.00090 -0.00056 -0.00168 AFIX 43 H26 2 0.351553 0.547820 0.587460 11.00000 -1.20000 AFIX 0 C39 1 1.103810 0.823337 0.887549 11.00000 0.02158 0.03665 = 0.02190 -0.00066 0.00319 -0.00363 AFIX 43 H39 2 1.172691 0.819475 0.893202 11.00000 -1.20000 AFIX 0 C41 1 0.791547 0.722468 0.947727 11.00000 0.01750 0.03131 = 0.00954 0.00345 0.00354 -0.00022 C3 1 0.992327 0.869614 0.668134 11.00000 0.02602 0.03089 = 0.01629 0.00281 0.00762 -0.00386 AFIX 43 H3 2 0.998981 0.913547 0.651696 11.00000 -1.20000 AFIX 0 C47 1 0.956867 0.639944 0.940892 11.00000 0.01720 0.02471 = 0.01719 0.00571 -0.00761 -0.00457 C2 1 1.066881 0.825011 0.673341 11.00000 0.01832 0.03928 = 0.02190 0.00158 0.00953 -0.00602 AFIX 43 H2 2 1.126181 0.837136 0.660158 11.00000 -1.20000 AFIX 0 C48 1 1.017111 0.602173 0.907639 11.00000 0.02374 0.03114 = 0.02016 0.00097 -0.00372 -0.00057 AFIX 43 H48 2 1.010813 0.605063 0.858243 11.00000 -1.20000 AFIX 0 C30 1 0.753523 0.493697 0.596174 11.00000 0.01816 0.03400 = 0.02432 -0.00627 0.00368 0.00015 AFIX 43 H30 2 0.690334 0.504615 0.569936 11.00000 -1.20000 AFIX 0 C46 1 0.703945 0.688069 0.943249 11.00000 0.02202 0.04210 = 0.01622 0.00008 0.00218 -0.00675 AFIX 43 H46 2 0.687424 0.653218 0.909932 11.00000 -1.20000 AFIX 0 C45 1 0.640867 0.703986 0.986604 11.00000 0.02714 0.04683 = 0.02379 0.00157 0.00999 -0.00900 AFIX 43 H45 2 0.582119 0.679442 0.983735 11.00000 -1.20000 AFIX 0 C25 1 0.465858 0.581947 0.548534 11.00000 0.01820 0.03186 = 0.01456 0.00182 -0.00713 -0.00184 AFIX 43 H25 2 0.431692 0.583912 0.501032 11.00000 -1.20000 AFIX 0 C49 1 1.086599 0.560164 0.946943 11.00000 0.02353 0.03515 = 0.03634 0.00029 -0.00529 0.00408 AFIX 43 H49 2 1.128075 0.534760 0.924124 11.00000 -1.20000 AFIX 0 C12 1 0.401152 0.752247 0.772100 11.00000 0.01182 0.04404 = 0.03246 -0.01098 0.00781 -0.00211 C32 1 0.889829 0.418557 0.620330 11.00000 0.03558 0.02971 = 0.03614 0.00691 0.02081 0.00976 AFIX 43 H32 2 0.919597 0.377806 0.611548 11.00000 -1.20000 AFIX 0 C21 1 0.881424 0.711602 0.524045 11.00000 0.02611 0.04399 = 0.02239 0.00238 0.00866 -0.00268 AFIX 43 H21 2 0.938447 0.705463 0.505501 11.00000 -1.20000 AFIX 0 C44 1 0.663146 0.755725 1.034308 11.00000 0.03083 0.04847 = 0.02332 0.00390 0.01583 0.00533 AFIX 43 H44 2 0.618660 0.767657 1.062994 11.00000 -1.20000 AFIX 0 C31 1 0.796431 0.434143 0.583296 11.00000 0.03034 0.03229 = 0.03484 -0.00815 0.01298 -0.00445 AFIX 43 H31 2 0.762171 0.404038 0.549274 11.00000 -1.20000 AFIX 0 C43 1 0.750583 0.790100 1.040115 11.00000 0.03950 0.03003 = 0.01715 -0.00016 0.00618 -0.00218 AFIX 43 H43 2 0.766377 0.825154 1.073267 11.00000 -1.20000 AFIX 0 C33 1 0.939193 0.462263 0.669784 11.00000 0.02855 0.04522 = 0.02875 0.00155 0.00426 0.01623 AFIX 43 H33 2 1.003474 0.451977 0.694477 11.00000 -1.20000 AFIX 0 C20 1 0.824820 0.768352 0.507814 11.00000 0.03626 0.04006 = 0.01646 0.00327 0.00834 -0.00932 AFIX 43 H20 2 0.843925 0.801376 0.478461 11.00000 -1.20000 AFIX 0 C51 1 1.035485 0.591327 1.050625 11.00000 0.03411 0.04772 = 0.02033 0.01387 -0.00911 -0.00850 AFIX 43 H51 2 1.041190 0.587042 1.099858 11.00000 -1.20000 AFIX 0 C50 1 1.096073 0.554904 1.018201 11.00000 0.02556 0.03733 = 0.03338 0.01685 -0.01070 -0.00295 AFIX 43 H50 2 1.144063 0.526353 1.044751 11.00000 -1.20000 AFIX 0 C15 1 0.352772 0.687176 0.744268 11.00000 0.01692 0.05385 = 0.06166 -0.02142 0.00585 -0.00329 AFIX 137 H15A 2 0.353387 0.682984 0.694264 11.00000 -1.50000 H15B 2 0.285094 0.686721 0.750591 11.00000 -1.50000 H15C 2 0.388623 0.649843 0.769995 11.00000 -1.50000 AFIX 0 C14 1 0.400153 0.758321 0.850475 11.00000 0.02836 0.09243 = 0.04224 -0.01769 0.02434 -0.00748 AFIX 137 H14A 2 0.437533 0.721541 0.876143 11.00000 -1.50000 H14B 2 0.332565 0.756519 0.856895 11.00000 -1.50000 H14C 2 0.429723 0.800779 0.868414 11.00000 -1.50000 AFIX 0 C1S 1 0.618586 0.517354 1.038597 11.00000 0.02759 0.04915 = 0.04753 -0.00108 0.00683 0.00536 AFIX 23 H1SA 2 0.565667 0.508244 1.064020 11.00000 -1.20000 H1SB 2 0.593061 0.549082 1.000281 11.00000 -1.20000 AFIX 0 C13 1 0.347112 0.810966 0.732497 11.00000 0.01685 0.05706 = 0.06264 -0.00386 0.00662 0.00543 AFIX 137 H13A 2 0.376988 0.852619 0.752640 11.00000 -1.50000 H13B 2 0.278411 0.809765 0.736378 11.00000 -1.50000 H13C 2 0.351130 0.808334 0.682967 11.00000 -1.50000 AFIX 0 H 2 0.905154 0.638612 0.769323 11.00000 0.03772 C16 1 0.786700 0.579613 0.813751 11.00000 0.01709 0.01756 = 0.02000 0.00188 0.00051 -0.00406 HKLF 4 REM 3_a.res in P2(1)/n REM wR2 = 0.1784, GooF = S = 1.045, Restrained GooF = 1.045 for all data REM R1 = 0.0678 for 10072 Fo > 4sig(Fo) and 0.0892 for all 13290 data REM 584 parameters refined using 0 restraints END WGHT 0.0936 7.7081 REM Highest difference peak 3.143, deepest hole -1.391, 1-sigma level 0.131 Q1 1 0.7967 0.6180 0.7785 11.00000 0.05 3.14 Q2 1 0.7958 0.7066 0.7787 11.00000 0.05 3.07 Q3 1 0.7558 0.6639 0.7409 11.00000 0.05 1.18 Q4 1 0.7964 0.7464 0.7759 11.00000 0.05 1.13 Q5 1 0.8807 0.7412 0.8883 11.00000 0.05 1.07 Q6 1 0.8814 0.6546 0.8942 11.00000 0.05 1.06 Q7 1 0.7460 0.5732 0.6589 11.00000 0.05 1.00 Q8 1 0.7974 0.5811 0.7760 11.00000 0.05 0.95 Q9 1 0.8413 0.6591 0.8167 11.00000 0.05 0.88 Q10 1 0.5250 0.5216 0.8581 11.00000 0.05 0.81 Q11 1 0.7520 0.6586 0.6595 11.00000 0.05 0.79 Q12 1 0.6443 0.4905 0.9996 11.00000 0.05 0.77 Q13 1 0.5262 0.6162 0.8561 11.00000 0.05 0.76 Q14 1 0.7424 0.5735 1.0555 11.00000 0.05 0.65 Q15 1 0.7983 0.5414 0.7801 11.00000 0.05 0.64 Q16 1 0.8992 0.7923 0.8741 11.00000 0.05 0.61 Q17 1 0.7202 0.6072 1.0999 11.00000 0.05 0.57 Q18 1 0.7183 0.5000 1.0999 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1.4662 0.0051 8 7 15 -0.2671 -0.0044 8 7 16 -0.3911 -0.0143 8 7 17 0.4700 0.0236 8 7 18 0.6999 0.0102 8 7 19 -0.7901 -0.0128 8 8 8 0.3745 0.0150 8 8 9 1.0711 0.0090 8 8 10 1.0132 -0.0230 8 8 11 0.6517 0.0371 8 8 12 -0.6435 0.0128 8 8 13 1.4902 0.0090 8 8 14 -0.1762 -0.0090 8 8 15 3.2760 -0.0037 8 8 16 -1.6903 -0.0764 8 8 17 0.6627 0.0193 8 8 18 0.1167 0.0518 8 8 19 -0.3104 -0.0536 8 9 8 -0.3479 0.0022 8 9 9 0.8174 0.0325 8 9 10 1.6035 -0.0541 8 9 11 -0.2899 -0.0286 8 9 12 0.5622 0.0722 8 9 13 0.2680 -0.0487 8 9 14 3.7706 0.0265 8 9 15 -1.3298 0.0033 8 9 16 0.3510 -0.0264 8 9 17 0.9597 -0.0830 8 9 18 0.5668 -0.0485 8 10 8 0.6437 -0.0298 8 10 9 -0.5288 0.0119 8 10 10 0.3063 -0.0121 8 10 11 1.6562 -0.0348 8 10 12 0.0416 0.0371 8 10 13 0.9659 0.0083 8 10 14 -1.2482 -0.0533 8 10 15 2.8213 0.0028 8 10 16 -0.6885 -0.0895 8 10 17 0.6310 -0.0137 8 10 18 0.9488 0.0446 8 11 8 0.0904 -0.0466 8 11 9 0.6710 0.0166 8 11 10 -0.4339 -0.0053 8 11 11 0.4724 -0.0210 8 11 12 -1.3463 0.0099 8 11 13 0.7778 -0.0630 8 11 14 3.6257 0.0073 8 11 15 -1.6224 0.0686 8 11 16 -0.7544 0.0239 8 11 17 0.2951 -0.0649 8 11 18 1.1046 -0.1025 8 12 8 0.3667 -0.0141 8 12 9 -0.7986 -0.0085 8 12 10 -1.2558 0.0277 8 12 11 -0.1917 -0.0264 8 12 12 2.2714 0.0443 8 12 13 -0.2622 -0.0402 8 12 14 0.4509 -0.0014 8 12 15 -0.7311 -0.0067 8 12 16 -0.6384 -0.0701 8 12 17 -0.2228 0.0331 8 13 8 -0.1822 -0.0107 8 13 9 0.2324 -0.0132 8 13 10 -1.1459 -0.0050 8 13 11 1.6443 0.0386 8 13 12 -0.3854 0.0077 8 13 13 -0.1980 -0.0444 8 13 14 0.6440 -0.0581 8 13 15 0.7648 0.1049 8 13 16 -1.7826 -0.0398 8 13 17 -0.0913 -0.0435 8 14 8 0.6662 0.0019 8 14 9 0.3837 0.0101 8 14 10 -0.7329 -0.0170 8 14 11 -1.6051 -0.0175 8 14 12 1.2112 0.0806 8 14 13 0.5000 -0.0204 8 14 14 2.7671 -0.0003 8 14 15 0.1807 0.0109 8 14 16 -0.8446 -0.0358 8 15 8 0.3911 -0.0102 8 15 9 -0.5311 0.0010 8 15 10 -0.2442 -0.0022 8 15 11 1.1270 0.0272 8 15 12 1.1706 -0.0086 8 15 13 0.5445 0.0436 8 15 14 0.7988 0.0237 8 15 15 1.7024 0.0114 8 16 8 0.4895 -0.0023 8 16 9 0.5432 0.0076 8 16 10 -0.7302 -0.0225 8 16 11 1.3493 -0.0180 8 16 12 1.1994 0.0058 8 16 13 2.2886 0.0597 8 16 14 1.5813 0.0087 8 17 8 0.4225 -0.0336 8 17 9 1.4264 -0.0363 8 17 10 1.1124 0.0330 8 17 11 1.8566 0.0098 8 17 12 0.9672 -0.0906 8 17 13 -0.9738 -0.0267 8 17 14 2.3748 0.2096 8 18 8 0.6117 0.0116 8 18 9 -1.1628 -0.0202 8 18 10 -1.6135 -0.0286 8 18 11 0.3134 0.0599 8 18 12 3.7089 -0.0061 8 18 13 3.4972 -0.0005 8 19 8 -2.9709 0.0436 8 19 9 0.0928 0.0377 8 19 10 2.1970 0.0628 8 19 11 2.8431 -0.0245 8 20 8 3.4459 0.0694 8 20 9 -1.1810 -0.0363 8 20 10 -1.7153 -0.0691 8 21 8 -3.4976 0.0246 8 21 9 -2.1710 0.1716 9 0 9 -0.4320 -0.1381 9 0 11 -0.3207 -0.0190 9 0 13 4.6367 -0.0151 9 0 15 0.3429 -0.0795 9 0 17 3.5360 -0.0702 9 0 19 4.3293 -0.0691 9 1 9 0.2470 -0.0448 9 1 10 0.2288 -0.1175 9 1 11 2.4111 0.0291 9 1 12 0.6482 -0.0444 9 1 13 0.3255 -0.0144 9 1 14 2.5126 0.0161 9 1 15 0.5878 0.0411 9 1 16 2.9120 -0.0081 9 1 17 1.6646 0.0338 9 1 18 2.9331 -0.0686 9 1 19 0.4690 -0.0844 9 2 9 0.5794 0.0009 9 2 10 1.1400 -0.0770 9 2 11 -0.4112 0.0566 9 2 12 0.1139 -0.0067 9 2 13 0.8838 -0.0317 9 2 14 4.5293 0.0227 9 2 15 2.4151 -0.0265 9 2 16 0.3120 -0.0265 9 2 17 2.2865 -0.0471 9 2 18 -0.1313 0.0458 9 2 19 2.6910 -0.0117 9 3 9 0.6083 0.0343 9 3 10 -1.3542 -0.0830 9 3 11 1.6042 -0.0033 9 3 12 0.9516 -0.0097 9 3 13 1.4447 -0.0712 9 3 14 1.6477 0.0451 9 3 15 1.6596 -0.0106 9 3 16 0.8751 0.0048 9 3 17 1.6124 0.0387 9 3 18 2.0203 -0.0273 9 3 19 1.1472 -0.0201 9 4 9 -0.0700 0.0361 9 4 10 0.6224 -0.0422 9 4 11 -0.2776 -0.0105 9 4 12 1.2104 0.0575 9 4 13 -1.6905 -0.0386 9 4 14 2.4694 -0.0042 9 4 15 2.8754 -0.0054 9 4 16 0.6147 -0.0334 9 4 17 -0.0133 0.0343 9 4 18 -1.6143 0.0057 9 4 19 0.1340 0.0143 9 5 9 -0.4643 0.0415 9 5 10 -0.4426 -0.0041 9 5 11 -0.0579 -0.0045 9 5 12 -0.2204 -0.0128 9 5 13 0.9034 -0.0259 9 5 14 -0.4646 0.0189 9 5 15 1.3274 0.0136 9 5 16 0.1008 -0.0256 9 5 17 -1.0709 0.0025 9 5 18 0.2564 0.0037 9 5 19 0.7564 0.0009 9 6 9 -0.3166 -0.0199 9 6 10 -0.7492 0.0066 9 6 11 -0.2556 -0.0280 9 6 12 0.0324 0.0366 9 6 13 -0.6954 0.0171 9 6 14 -0.2207 0.0063 9 6 15 0.9512 -0.0353 9 6 16 0.4937 -0.0211 9 6 17 -0.6030 -0.0094 9 6 18 -1.7809 -0.0214 9 7 9 -1.6212 0.0208 9 7 10 -0.3924 0.0262 9 7 11 0.6683 -0.0219 9 7 12 0.4135 -0.0299 9 7 13 -1.6914 -0.0007 9 7 14 -1.6930 -0.0074 9 7 15 0.1190 0.0280 9 7 16 0.8784 0.0138 9 7 17 -0.9727 -0.0429 9 7 18 -0.2737 -0.0658 9 8 9 -0.2822 0.0054 9 8 10 -0.2270 0.0092 9 8 11 0.7246 -0.0215 9 8 12 -1.8142 -0.0155 9 8 13 0.1949 0.0203 9 8 14 -3.5390 0.0124 9 8 15 0.1795 -0.0069 9 8 16 0.4755 0.0620 9 8 17 -1.9861 -0.0335 9 8 18 0.3334 -0.0113 9 9 9 -0.6114 -0.0005 9 9 10 -0.4318 0.0548 9 9 11 0.0857 -0.0530 9 9 12 0.4939 -0.0223 9 9 13 -3.7338 0.0247 9 9 14 -0.8287 0.0240 9 9 15 -2.1576 0.0257 9 9 16 0.4014 0.1065 9 9 17 0.4223 0.0492 9 10 9 -0.2878 -0.0183 9 10 10 -1.5936 0.0339 9 10 11 0.4289 0.0309 9 10 12 -0.6194 -0.0218 9 10 13 1.1528 0.0559 9 10 14 -4.0593 -0.0168 9 10 15 -1.1228 -0.0245 9 10 16 0.6483 0.0622 9 10 17 -2.6542 0.0048 9 11 9 0.9815 -0.0423 9 11 10 0.1137 0.0174 9 11 11 -0.6058 0.0097 9 11 12 1.2102 0.0003 9 11 13 -2.6379 0.0141 9 11 14 -0.4327 0.0039 9 11 15 -1.5307 -0.0038 9 11 16 -1.6045 0.1250 9 11 17 0.3628 0.1426 9 12 9 0.4902 -0.0189 9 12 10 -0.4641 0.0064 9 12 11 -2.9286 0.0188 9 12 12 0.7402 0.0100 9 12 13 1.5128 0.0655 9 12 14 -1.4395 -0.0083 9 12 15 -0.9093 0.0247 9 12 16 0.6424 0.0164 9 13 9 -0.5108 -0.0300 9 13 10 1.0230 -0.0141 9 13 11 -0.5003 0.0051 9 13 12 0.0144 -0.0201 9 13 13 0.9031 0.0734 9 13 14 -1.6740 -0.0165 9 13 15 0.5715 -0.0344 9 14 9 0.8242 -0.0182 9 14 10 0.5181 0.0332 9 14 11 -1.7917 -0.0487 9 14 12 -0.6846 -0.0445 9 14 13 -0.1697 0.0348 9 14 14 0.2291 -0.0055 9 14 15 0.3064 0.0332 9 15 9 -0.3163 -0.0037 9 15 10 0.5952 0.0124 9 15 11 -0.7196 -0.0235 9 15 12 -1.7613 -0.1031 9 15 13 -0.2681 -0.0083 9 15 14 -0.9930 0.0776 9 16 9 0.4947 -0.0314 9 16 10 -2.5043 0.0055 9 16 11 -1.8093 -0.0171 9 16 12 -0.0813 -0.0642 9 16 13 -0.1624 0.0150 9 17 9 0.3417 0.0229 9 17 10 0.4392 0.0408 9 17 11 -1.4573 -0.0191 9 17 12 -0.5994 -0.0003 9 18 9 -0.8624 0.0384 9 18 10 -2.0239 -0.0367 9 18 11 -4.4396 0.0073 9 19 9 -1.0195 0.0350 9 19 10 -1.4188 0.1006 10 0 10 -0.0579 0.0267 10 0 12 -4.3380 0.0764 10 0 14 0.5060 0.0519 10 0 16 -2.2957 0.0179 10 0 18 -2.1792 0.0196 10 1 10 -1.8025 -0.0568 10 1 11 -0.2352 0.0648 10 1 12 0.5081 -0.0073 10 1 13 -2.7743 -0.0281 10 1 14 -1.4289 -0.0086 10 1 15 -2.1900 0.0562 10 1 16 -1.3843 0.0483 10 1 17 -0.1876 0.0218 10 1 18 0.8110 0.0298 10 2 10 1.1617 -0.0012 10 2 11 -0.0250 -0.0141 10 2 12 -2.4005 0.0865 10 2 13 -3.5574 0.0109 10 2 14 -1.7688 0.0200 10 2 15 0.1017 -0.0221 10 2 16 -0.8891 0.0876 10 2 17 -0.5963 -0.0354 10 2 18 -1.2830 -0.0406 10 3 10 -1.2480 0.0390 10 3 11 -1.7501 -0.0113 10 3 12 -1.1292 -0.0001 10 3 13 -0.5067 -0.0408 10 3 14 -1.7985 -0.0261 10 3 15 -1.3721 0.0783 10 3 16 -1.4769 -0.0108 10 3 17 0.1886 0.0207 10 3 18 1.3440 -0.0330 10 4 10 -0.3188 0.0029 10 4 11 0.4245 -0.0479 10 4 12 0.2949 0.0299 10 4 13 -1.4892 0.0076 10 4 14 -2.1361 -0.0451 10 4 15 -0.0727 -0.0292 10 4 16 0.7980 0.0495 10 4 17 0.4518 -0.0279 10 4 18 -0.4405 -0.0227 10 5 10 0.3627 0.0133 10 5 11 0.0922 0.0016 10 5 12 -1.0225 -0.0468 10 5 13 0.3743 -0.0420 10 5 14 -0.6134 -0.0463 10 5 15 -0.8150 0.0658 10 5 16 0.4392 0.0330 10 5 17 0.6058 -0.0234 10 5 18 0.7285 -0.0246 10 6 10 -1.1133 -0.0429 10 6 11 -0.3490 -0.0295 10 6 12 0.7400 0.0149 10 6 13 0.9943 0.0224 10 6 14 -0.3101 0.0255 10 6 15 -0.2822 -0.0396 10 6 16 0.1386 0.0145 10 6 17 1.3629 0.0590 10 7 10 -1.0258 -0.0048 10 7 11 0.6318 0.0454 10 7 12 1.9870 -0.0110 10 7 13 0.7312 -0.0219 10 7 14 0.1218 -0.0108 10 7 15 -1.4513 0.0305 10 7 16 0.9576 0.0300 10 7 17 1.0239 0.0516 10 8 10 -0.7415 0.0065 10 8 11 0.8154 -0.0017 10 8 12 0.0075 0.0522 10 8 13 3.1085 -0.0183 10 8 14 1.7086 0.0151 10 8 15 -0.8316 -0.0540 10 8 16 0.0593 -0.0011 10 8 17 -0.1196 0.1418 10 9 10 -0.3623 -0.0058 10 9 11 -0.7736 0.0251 10 9 12 4.1529 -0.0335 10 9 13 0.5162 -0.0163 10 9 14 1.9593 0.0305 10 9 15 -0.4630 0.0806 10 9 16 -1.5671 -0.0428 10 10 10 -0.3963 -0.0154 10 10 11 0.2261 0.0212 10 10 12 -1.0155 0.0857 10 10 13 3.3181 -0.0029 10 10 14 3.3913 0.0004 10 10 15 0.1327 -0.0503 10 10 16 1.7284 -0.0084 10 11 10 2.0222 -0.0242 10 11 11 -1.2575 -0.0231 10 11 12 1.8806 -0.0083 10 11 13 2.0333 -0.0445 10 11 14 1.9277 -0.0105 10 11 15 2.4564 0.0492 10 12 10 1.1304 -0.0398 10 12 11 0.5410 -0.0069 10 12 12 -1.9761 0.0138 10 12 13 1.1912 -0.0216 10 12 14 2.9621 -0.0395 10 12 15 -0.4630 -0.0099 10 13 10 0.4013 -0.0373 10 13 11 1.5872 0.0039 10 13 12 -1.5476 0.0009 10 13 13 1.2224 -0.0896 10 13 14 0.3331 0.0360 10 14 10 -0.5448 -0.0280 10 14 11 0.9460 0.0618 10 14 12 0.4511 0.0043 10 14 13 -0.6901 -0.0639 10 15 10 1.2968 0.0191 10 15 11 2.0895 0.0746 10 15 12 -0.4783 0.0277 10 15 13 -1.1120 -0.1954 10 16 10 -0.1090 -0.0594 10 16 11 -1.4679 0.0643 10 16 12 0.1247 0.0006 10 17 10 3.1771 0.0994 10 17 11 1.8321 0.0401 10 18 10 1.8938 -0.0600 11 0 11 0.3284 -0.0658 11 0 13 -1.3674 0.0671 11 0 15 0.0959 0.0399 11 0 17 -1.3563 0.1290 11 1 11 -0.7079 -0.0190 11 1 12 1.5297 0.0544 11 1 13 1.6518 -0.1026 11 1 14 -1.0390 -0.0113 11 1 15 0.8576 0.0090 11 1 16 -1.7959 0.1077 11 1 17 -1.2536 0.0330 11 2 11 1.3630 -0.0764 11 2 12 2.2628 0.0301 11 2 13 0.0423 0.0389 11 2 14 0.4471 0.0270 11 2 15 -0.7140 -0.0389 11 2 16 0.2342 -0.0720 11 2 17 -1.3656 0.1625 11 3 11 -0.2922 0.0345 11 3 12 0.0946 0.0431 11 3 13 1.4151 0.0001 11 3 14 -0.3931 -0.0621 11 3 15 0.7455 0.0472 11 3 16 -1.1689 0.0314 11 3 17 -1.5642 0.0276 11 4 11 0.1688 -0.0027 11 4 12 1.1688 0.0613 11 4 13 0.8351 0.0558 11 4 14 0.4045 0.0505 11 4 15 -0.8645 -0.0826 11 4 16 0.3675 -0.0573 11 4 17 -0.5020 0.0751 11 5 11 0.1181 0.0445 11 5 12 0.2722 -0.0028 11 5 13 0.0189 -0.0132 11 5 14 0.2380 -0.0265 11 5 15 -0.7241 -0.0032 11 5 16 -0.4757 0.0431 11 6 11 -1.0544 -0.0462 11 6 12 -1.1164 -0.0065 11 6 13 0.6902 0.0094 11 6 14 0.3526 0.0457 11 6 15 0.3103 0.0043 11 6 16 -0.5064 -0.1214 11 7 11 -1.2530 -0.0010 11 7 12 1.0776 -0.0230 11 7 13 -0.6164 -0.0513 11 7 14 0.6336 -0.0185 11 7 15 -0.9164 0.0110 11 7 16 0.0608 0.0300 11 8 11 -0.6308 -0.0448 11 8 12 -2.4947 -0.0135 11 8 13 -0.3419 0.0352 11 8 14 0.6087 -0.0514 11 8 15 1.7555 -0.0580 11 9 11 -3.0893 0.0098 11 9 12 1.0957 -0.0900 11 9 13 -0.5748 -0.0691 11 9 14 -1.4667 -0.0908 11 9 15 0.8674 0.0326 11 10 11 0.6937 -0.0650 11 10 12 -3.1116 0.0149 11 10 13 -2.3340 0.0964 11 10 14 -1.1433 0.0007 11 10 15 -0.3061 -0.1447 11 11 11 -1.2265 0.0291 11 11 12 -2.0392 -0.0540 11 11 13 -0.6380 0.0348 11 11 14 -2.5958 -0.0858 11 12 11 0.6423 -0.0216 11 12 12 0.0707 0.0192 11 12 13 -2.7731 0.0726 11 13 11 0.6925 -0.0227 11 13 12 -1.1045 0.0470 11 13 13 -0.9010 0.0946 11 14 11 -2.5794 -0.0109 11 14 12 1.8157 0.0647 11 15 11 1.4175 -0.0294 12 0 12 0.3560 -0.1005 12 0 14 1.3088 -0.1569 12 1 12 -1.3175 0.0948 12 1 13 1.2589 -0.1411 12 1 14 -0.6137 -0.1299 12 1 15 1.2133 -0.1834 12 2 12 0.0928 -0.0872 12 2 13 -0.6411 0.0620 12 2 14 2.0485 -0.0833 12 2 15 0.3236 0.0392 12 3 12 -1.1279 -0.0276 12 3 13 1.2966 -0.0034 12 3 14 -0.6958 -0.0496 12 3 15 0.1710 -0.0668 12 4 12 -0.1141 0.0022 12 4 13 -1.2396 0.0402 12 4 14 1.4557 -0.0013 12 4 15 0.1663 0.0850 12 5 12 0.1268 -0.0082 12 5 13 0.5316 -0.0608 12 5 14 0.6325 -0.0151 12 5 15 0.1288 -0.0365 12 6 12 -0.4469 0.0069 12 6 13 -0.5792 0.0400 12 6 14 -0.0518 -0.1097 12 6 15 0.4778 0.0950 12 7 12 0.7858 0.0471 12 7 13 -0.2008 -0.0827 12 7 14 0.3448 -0.0073 12 8 12 -2.1851 -0.0220 12 8 13 0.0475 0.1096 12 8 14 -0.7576 0.0006 12 9 12 -0.2105 0.0631 12 9 13 1.5546 -0.1020 12 9 14 0.3999 0.0004 12 10 12 -0.7192 -0.0703 12 10 13 0.2681 0.0273 12 11 12 -0.3420 0.0358 12 12 12 1.2570 -0.0180 13 0 13 0.7914 0.4094 13 1 13 0.0068 0.1362 13 1 14 -0.5012 0.1658 13 2 13 -0.8158 0.2206 13 2 14 -0.2952 0.0537 13 3 13 0.8798 -0.0425 13 3 14 0.2919 0.0808 13 4 13 -1.0896 0.1426 13 4 14 -1.2227 -0.0656 13 5 13 0.7036 -0.0579 13 6 13 0.7999 0.2375 13 7 13 0.2814 -0.0431 0 0 0 0.0 0.0 ; _shelx_fab_checksum 46738 _olex2_submission_special_instructions 'No special instructions were received' 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 0.79578(2) 0.66244(2) 0.77629(2) 0.01343(10) Uani 1 1 d . . . . . P1 P 0.74480(7) 0.61701(5) 0.66358(5) 0.01476(19) Uani 1 1 d . . . . . P2 P 0.87239(7) 0.69899(5) 0.88872(5) 0.0164(2) Uani 1 1 d . . . . . Cl1 Cl 0.52977(10) 0.56885(6) 0.85889(6) 0.0397(3) Uani 1 1 d . . . . . Cl2S Cl 0.65112(10) 0.44280(7) 1.00227(8) 0.0526(4) Uani 1 1 d . . . . . Cl1S Cl 0.71852(11) 0.55426(8) 1.09705(10) 0.0645(5) Uani 1 1 d . . . . . O1 O 0.7880(2) 0.52669(15) 0.83664(17) 0.0321(7) Uani 1 1 d . . . . . N2 N 0.8163(2) 0.76067(15) 0.73193(15) 0.0137(6) Uani 1 1 d . . . . . N1 N 0.9745(2) 0.73968(16) 0.71821(17) 0.0173(6) Uani 1 1 d . . . . . N3 N 0.6581(2) 0.71464(16) 0.77218(16) 0.0176(6) Uani 1 1 d . . . . . N4 N 0.5682(2) 0.70146(17) 0.78399(17) 0.0194(7) Uani 1 1 d . . . . . H4 H 0.551962 0.664289 0.802571 0.023 Uiso 1 1 calc R . . . . C5 C 0.8993(3) 0.78339(19) 0.71191(19) 0.0165(7) Uani 1 1 d . . . . . C23 C 0.6137(3) 0.59732(18) 0.63612(19) 0.0166(7) Uani 1 1 d . . . . . C8 C 0.7406(3) 0.80282(19) 0.72610(18) 0.0159(7) Uani 1 1 d . . . . . C4 C 0.9057(3) 0.8496(2) 0.6874(2) 0.0197(8) Uani 1 1 d . . . . . C17 C 0.7707(3) 0.67209(19) 0.5953(2) 0.0183(8) Uani 1 1 d . . . . . C35 C 0.9482(3) 0.77262(19) 0.88703(19) 0.0171(7) Uani 1 1 d . . . . . C29 C 0.8016(3) 0.53794(18) 0.6471(2) 0.0183(7) Uani 1 1 d . . . . . C42 C 0.8148(3) 0.7733(2) 0.9975(2) 0.0231(8) Uani 1 1 d . . . . . H42 H 0.875078 0.796388 1.002218 0.028 Uiso 1 1 calc R . . . . C22 C 0.8540(3) 0.6639(2) 0.5676(2) 0.0241(8) Uani 1 1 d . . . . . H22 H 0.892660 0.624946 0.578805 0.029 Uiso 1 1 calc R . . . . C7 C 0.7441(3) 0.8693(2) 0.7039(2) 0.0222(8) Uani 1 1 d . . . . . H7 H 0.689707 0.897925 0.702825 0.027 Uiso 1 1 calc R . . . . C18 C 0.7132(3) 0.72880(19) 0.5775(2) 0.0199(8) Uani 1 1 d . . . . . H18 H 0.655135 0.734469 0.594903 0.024 Uiso 1 1 calc R . . . . C9 C 0.6528(3) 0.77598(19) 0.74550(19) 0.0175(7) Uani 1 1 d . . . . . C6 C 0.8253(3) 0.8924(2) 0.6840(2) 0.0218(8) Uani 1 1 d . . . . . H6 H 0.827835 0.936922 0.667898 0.026 Uiso 1 1 calc R . . . . C11 C 0.5058(3) 0.7533(2) 0.7633(2) 0.0220(8) Uani 1 1 d . . . . . C40 C 1.0500(3) 0.7686(2) 0.8956(2) 0.0241(9) Uani 1 1 d . . . . . H40 H 1.081857 0.727121 0.907217 0.029 Uiso 1 1 calc R . . . . C28 C 0.5661(3) 0.57407(19) 0.6871(2) 0.0184(7) Uani 1 1 d . . . . . H28 H 0.600306 0.570981 0.734560 0.022 Uiso 1 1 calc R . . . . C1 C 1.0545(3) 0.7612(2) 0.6984(2) 0.0239(8) Uani 1 1 d . . . . . H1 H 1.107244 0.730764 0.701562 0.029 Uiso 1 1 calc R . . . . C37 C 0.9590(3) 0.8902(2) 0.8634(2) 0.0234(8) Uani 1 1 d . . . . . H37 H 0.928137 0.932114 0.852417 0.028 Uiso 1 1 calc R . . . . C10 C 0.5587(3) 0.8017(2) 0.7386(2) 0.0224(8) Uani 1 1 d . . . . . H10 H 0.535961 0.844074 0.720485 0.027 Uiso 1 1 calc R . . . . C27 C 0.4682(3) 0.5552(2) 0.6688(2) 0.0209(8) Uani 1 1 d . . . . . H27 H 0.435662 0.539249 0.703687 0.025 Uiso 1 1 calc R . . . . C34 C 0.8952(3) 0.5213(2) 0.6836(2) 0.0268(9) Uani 1 1 d . . . . . H34 H 0.929280 0.550713 0.718376 0.032 Uiso 1 1 calc R . . . . C24 C 0.5637(3) 0.6014(2) 0.5663(2) 0.0198(8) Uani 1 1 d . . . . . H24 H 0.595940 0.617233 0.531213 0.024 Uiso 1 1 calc R . . . . C19 C 0.7411(3) 0.7776(2) 0.5337(2) 0.0248(9) Uani 1 1 d . . . . . H19 H 0.702720 0.816567 0.521980 0.030 Uiso 1 1 calc R . . . . C38 C 1.0597(3) 0.8844(2) 0.8713(2) 0.0255(9) Uani 1 1 d . . . . . H38 H 1.097932 0.922311 0.865489 0.031 Uiso 1 1 calc R . . . . C52 C 0.9658(3) 0.6344(2) 1.0132(2) 0.0268(9) Uani 1 1 d . . . . . H52 H 0.924978 0.659713 1.036667 0.032 Uiso 1 1 calc R . . . . C36 C 0.9037(3) 0.83450(19) 0.8715(2) 0.0208(8) Uani 1 1 d . . . . . H36 H 0.834894 0.838557 0.866420 0.025 Uiso 1 1 calc R . . . . C26 C 0.4186(3) 0.5599(2) 0.5997(2) 0.0237(9) Uani 1 1 d . . . . . H26 H 0.351553 0.547820 0.587460 0.028 Uiso 1 1 calc R . . . . C39 C 1.1038(3) 0.8233(2) 0.8875(2) 0.0269(9) Uani 1 1 d . . . . . H39 H 1.172691 0.819475 0.893202 0.032 Uiso 1 1 calc R . . . . C41 C 0.7915(3) 0.7225(2) 0.9477(2) 0.0193(8) Uani 1 1 d . . . . . C3 C 0.9923(3) 0.8696(2) 0.6681(2) 0.0239(8) Uani 1 1 d . . . . . H3 H 0.998981 0.913547 0.651696 0.029 Uiso 1 1 calc R . . . . C47 C 0.9569(3) 0.6399(2) 0.9409(2) 0.0213(8) Uani 1 1 d . . . . . C2 C 1.0669(3) 0.8250(2) 0.6733(2) 0.0257(9) Uani 1 1 d . . . . . H2 H 1.126181 0.837136 0.660158 0.031 Uiso 1 1 calc R . . . . C48 C 1.0171(3) 0.6022(2) 0.9076(2) 0.0262(9) Uani 1 1 d . . . . . H48 H 1.010813 0.605063 0.858243 0.031 Uiso 1 1 calc R . . . . C30 C 0.7535(3) 0.4937(2) 0.5962(2) 0.0256(9) Uani 1 1 d . . . . . H30 H 0.690334 0.504615 0.569936 0.031 Uiso 1 1 calc R . . . . C46 C 0.7039(3) 0.6881(2) 0.9432(2) 0.0270(9) Uani 1 1 d . . . . . H46 H 0.687424 0.653218 0.909932 0.032 Uiso 1 1 calc R . . . . C45 C 0.6409(3) 0.7040(2) 0.9866(2) 0.0319(10) Uani 1 1 d . . . . . H45 H 0.582119 0.679442 0.983735 0.038 Uiso 1 1 calc R . . . . C25 C 0.4659(3) 0.5819(2) 0.5485(2) 0.0231(8) Uani 1 1 d . . . . . H25 H 0.431692 0.583912 0.501032 0.028 Uiso 1 1 calc R . . . . C49 C 1.0866(3) 0.5602(2) 0.9469(3) 0.0334(10) Uani 1 1 d . . . . . H49 H 1.128075 0.534760 0.924124 0.040 Uiso 1 1 calc R . . . . C12 C 0.4012(3) 0.7522(2) 0.7721(2) 0.0290(10) Uani 1 1 d . . . . . C32 C 0.8898(4) 0.4186(2) 0.6203(3) 0.0319(10) Uani 1 1 d . . . . . H32 H 0.919597 0.377806 0.611548 0.038 Uiso 1 1 calc R . . . . C21 C 0.8814(3) 0.7116(2) 0.5240(2) 0.0303(10) Uani 1 1 d . . . . . H21 H 0.938447 0.705463 0.505501 0.036 Uiso 1 1 calc R . . . . C44 C 0.6631(3) 0.7557(2) 1.0343(2) 0.0327(10) Uani 1 1 d . . . . . H44 H 0.618660 0.767657 1.062994 0.039 Uiso 1 1 calc R . . . . C31 C 0.7964(3) 0.4341(2) 0.5833(3) 0.0316(10) Uani 1 1 d . . . . . H31 H 0.762171 0.404038 0.549274 0.038 Uiso 1 1 calc R . . . . C43 C 0.7506(4) 0.7901(2) 1.0401(2) 0.0289(9) Uani 1 1 d . . . . . H43 H 0.766377 0.825154 1.073267 0.035 Uiso 1 1 calc R . . . . C33 C 0.9392(4) 0.4623(2) 0.6698(3) 0.0344(11) Uani 1 1 d . . . . . H33 H 1.003474 0.451977 0.694477 0.041 Uiso 1 1 calc R . . . . C20 C 0.8248(3) 0.7684(2) 0.5078(2) 0.0305(10) Uani 1 1 d . . . . . H20 H 0.843925 0.801376 0.478461 0.037 Uiso 1 1 calc R . . . . C51 C 1.0355(4) 0.5913(2) 1.0506(2) 0.0362(11) Uani 1 1 d . . . . . H51 H 1.041190 0.587042 1.099858 0.043 Uiso 1 1 calc R . . . . C50 C 1.0961(3) 0.5549(2) 1.0182(3) 0.0345(11) Uani 1 1 d . . . . . H50 H 1.144063 0.526353 1.044751 0.041 Uiso 1 1 calc R . . . . C15 C 0.3528(3) 0.6872(3) 0.7443(3) 0.0445(13) Uani 1 1 d . . . . . H15A H 0.353387 0.682984 0.694264 0.067 Uiso 1 1 calc GR . . . . H15B H 0.285094 0.686721 0.750591 0.067 Uiso 1 1 calc GR . . . . H15C H 0.388623 0.649843 0.769995 0.067 Uiso 1 1 calc GR . . . . C14 C 0.4002(4) 0.7583(3) 0.8505(3) 0.0519(15) Uani 1 1 d . . . . . H14A H 0.437533 0.721541 0.876143 0.078 Uiso 1 1 calc GR . . . . H14B H 0.332565 0.756519 0.856895 0.078 Uiso 1 1 calc GR . . . . H14C H 0.429723 0.800779 0.868414 0.078 Uiso 1 1 calc GR . . . . C1S C 0.6186(4) 0.5174(3) 1.0386(3) 0.0416(12) Uani 1 1 d . . . . . H1SA H 0.565667 0.508244 1.064020 0.050 Uiso 1 1 calc R . . . . H1SB H 0.593061 0.549082 1.000281 0.050 Uiso 1 1 calc R . . . . C13 C 0.3471(4) 0.8110(3) 0.7325(3) 0.0458(13) Uani 1 1 d . . . . . H13A H 0.376988 0.852619 0.752640 0.069 Uiso 1 1 calc GR . . . . H13B H 0.278411 0.809765 0.736378 0.069 Uiso 1 1 calc GR . . . . H13C H 0.351130 0.808334 0.682967 0.069 Uiso 1 1 calc GR . . . . H H 0.905(4) 0.639(2) 0.769(3) 0.038(14) Uiso 1 1 d . . . . . C16 C 0.7867(3) 0.57961(18) 0.8138(2) 0.0187(8) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01074(14) 0.02133(16) 0.00746(15) 0.00107(11) 0.00022(10) -0.00128(11) P1 0.0113(4) 0.0232(5) 0.0096(4) -0.0005(3) 0.0018(3) -0.0002(3) P2 0.0139(4) 0.0242(5) 0.0098(4) 0.0016(4) -0.0009(4) -0.0027(4) Cl1 0.0449(7) 0.0534(7) 0.0207(5) 0.0041(5) 0.0069(5) -0.0233(6) Cl2S 0.0405(7) 0.0570(8) 0.0576(9) -0.0195(7) 0.0041(7) 0.0077(6) Cl1S 0.0407(8) 0.0653(9) 0.0816(12) -0.0301(8) -0.0005(8) 0.0098(7) O1 0.0311(17) 0.0349(17) 0.0254(17) 0.0031(13) -0.0050(14) -0.0090(13) N2 0.0115(14) 0.0209(15) 0.0077(14) -0.0014(11) -0.0001(11) 0.0006(11) N1 0.0105(14) 0.0278(16) 0.0138(16) -0.0013(12) 0.0028(12) 0.0009(12) N3 0.0123(15) 0.0306(17) 0.0112(15) -0.0022(13) 0.0053(12) 0.0007(12) N4 0.0141(15) 0.0316(18) 0.0129(16) 0.0000(13) 0.0036(13) -0.0040(13) C5 0.0141(17) 0.0265(19) 0.0097(17) 0.0008(14) 0.0044(14) 0.0018(14) C23 0.0146(17) 0.0223(18) 0.0112(17) -0.0025(14) -0.0011(14) 0.0013(14) C8 0.0130(16) 0.0301(19) 0.0048(16) -0.0011(14) 0.0024(13) 0.0007(14) C4 0.0186(19) 0.029(2) 0.0120(18) 0.0026(14) 0.0036(15) -0.0021(15) C17 0.0179(18) 0.0268(19) 0.0097(17) -0.0022(14) 0.0019(14) -0.0005(14) C35 0.0162(17) 0.0263(19) 0.0069(17) -0.0019(14) -0.0017(14) -0.0067(14) C29 0.0174(18) 0.0208(18) 0.0190(19) 0.0012(14) 0.0093(15) 0.0029(14) C42 0.026(2) 0.027(2) 0.016(2) 0.0014(15) 0.0026(16) -0.0032(16) C22 0.0192(19) 0.034(2) 0.018(2) 0.0016(16) 0.0027(16) 0.0035(16) C7 0.0204(19) 0.033(2) 0.0137(19) 0.0020(15) 0.0038(15) 0.0061(16) C18 0.0183(18) 0.029(2) 0.0101(18) -0.0022(14) -0.0024(14) 0.0010(15) C9 0.0162(18) 0.0261(19) 0.0107(18) 0.0000(14) 0.0039(14) 0.0010(14) C6 0.024(2) 0.0247(19) 0.017(2) 0.0052(15) 0.0052(16) 0.0015(15) C11 0.0104(17) 0.038(2) 0.018(2) -0.0077(16) 0.0025(15) -0.0005(15) C40 0.0189(19) 0.030(2) 0.022(2) -0.0015(16) -0.0003(16) -0.0009(16) C28 0.0138(17) 0.0265(19) 0.0144(18) -0.0031(14) 0.0014(14) -0.0017(14) C1 0.0141(18) 0.034(2) 0.024(2) 0.0020(17) 0.0056(16) 0.0016(16) C37 0.026(2) 0.029(2) 0.0151(19) -0.0010(15) 0.0054(16) -0.0024(16) C10 0.0172(19) 0.035(2) 0.0147(19) -0.0026(16) 0.0037(15) 0.0038(16) C27 0.0102(17) 0.030(2) 0.023(2) -0.0026(16) 0.0066(15) -0.0032(14) C34 0.021(2) 0.036(2) 0.021(2) -0.0030(17) -0.0038(17) 0.0076(17) C24 0.0147(18) 0.031(2) 0.0136(19) 0.0007(15) 0.0027(15) -0.0012(15) C19 0.029(2) 0.026(2) 0.015(2) 0.0000(15) -0.0030(17) 0.0006(17) C38 0.029(2) 0.029(2) 0.020(2) -0.0021(16) 0.0075(17) -0.0091(17) C52 0.024(2) 0.036(2) 0.017(2) 0.0054(17) -0.0037(17) -0.0044(18) C36 0.0211(19) 0.031(2) 0.0103(18) 0.0002(15) 0.0027(15) -0.0016(16) C26 0.0139(18) 0.026(2) 0.029(2) -0.0009(16) -0.0006(16) -0.0017(15) C39 0.022(2) 0.037(2) 0.022(2) -0.0007(17) 0.0032(17) -0.0036(17) C41 0.0175(18) 0.031(2) 0.0095(17) 0.0035(15) 0.0035(14) -0.0002(15) C3 0.026(2) 0.031(2) 0.016(2) 0.0028(16) 0.0076(17) -0.0039(17) C47 0.0172(18) 0.0247(19) 0.0172(19) 0.0057(15) -0.0076(15) -0.0046(15) C2 0.0183(19) 0.039(2) 0.022(2) 0.0016(17) 0.0095(17) -0.0060(17) C48 0.024(2) 0.031(2) 0.020(2) 0.0010(16) -0.0037(17) -0.0006(17) C30 0.0182(19) 0.034(2) 0.024(2) -0.0063(17) 0.0037(17) 0.0002(16) C46 0.022(2) 0.042(2) 0.016(2) 0.0001(17) 0.0022(17) -0.0067(18) C45 0.027(2) 0.047(3) 0.024(2) 0.0016(19) 0.0100(19) -0.009(2) C25 0.0182(19) 0.032(2) 0.0146(19) 0.0018(16) -0.0071(15) -0.0018(16) C49 0.024(2) 0.035(2) 0.036(3) 0.000(2) -0.0053(19) 0.0041(18) C12 0.0118(18) 0.044(3) 0.032(3) -0.0110(19) 0.0078(17) -0.0021(17) C32 0.036(2) 0.030(2) 0.036(3) 0.0069(19) 0.021(2) 0.0098(19) C21 0.026(2) 0.044(3) 0.022(2) 0.0024(19) 0.0087(18) -0.0027(19) C44 0.031(2) 0.048(3) 0.023(2) 0.0039(19) 0.0158(19) 0.005(2) C31 0.030(2) 0.032(2) 0.035(3) -0.0082(19) 0.013(2) -0.0044(18) C43 0.039(3) 0.030(2) 0.017(2) -0.0002(17) 0.0062(19) -0.0022(19) C33 0.029(2) 0.045(3) 0.029(2) 0.002(2) 0.004(2) 0.016(2) C20 0.036(2) 0.040(2) 0.016(2) 0.0033(17) 0.0083(19) -0.009(2) C51 0.034(3) 0.048(3) 0.020(2) 0.014(2) -0.009(2) -0.008(2) C50 0.026(2) 0.037(2) 0.033(3) 0.017(2) -0.011(2) -0.0030(19) C15 0.017(2) 0.054(3) 0.062(4) -0.021(3) 0.006(2) -0.003(2) C14 0.028(3) 0.092(5) 0.042(3) -0.018(3) 0.024(2) -0.007(3) C1S 0.028(2) 0.049(3) 0.048(3) -0.001(2) 0.007(2) 0.005(2) C13 0.017(2) 0.057(3) 0.063(4) -0.004(3) 0.007(2) 0.005(2) C16 0.0171(18) 0.0176(17) 0.020(2) 0.0019(14) 0.0005(15) -0.0041(14) 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' 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 H 85.2(18) . . ? P2 Ru1 P1 170.19(4) . . ? P2 Ru1 H 85.2(18) . . ? N2 Ru1 P1 91.15(8) . . ? N2 Ru1 P2 90.85(8) . . ? N2 Ru1 H 91.7(18) . . ? N3 Ru1 P1 93.38(9) . . ? N3 Ru1 P2 96.42(9) . . ? N3 Ru1 N2 74.95(12) . . ? N3 Ru1 H 166.5(18) . . ? C16 Ru1 P1 89.26(12) . . ? C16 Ru1 P2 88.17(12) . . ? C16 Ru1 N2 176.50(14) . . ? C16 Ru1 N3 108.50(15) . . ? C16 Ru1 H 84.9(18) . . ? C23 P1 Ru1 116.42(12) . . ? C17 P1 Ru1 112.29(12) . . ? C17 P1 C23 104.77(17) . . ? C17 P1 C29 103.76(17) . . ? C29 P1 Ru1 116.27(13) . . ? C29 P1 C23 101.79(17) . . ? C35 P2 Ru1 113.00(12) . . ? C35 P2 C41 103.88(18) . . ? C35 P2 C47 103.01(17) . . ? C41 P2 Ru1 116.38(13) . . ? C47 P2 Ru1 115.66(14) . . ? C47 P2 C41 103.29(19) . . ? C5 N2 Ru1 126.6(2) . . ? C8 N2 Ru1 115.8(2) . . ? C8 N2 C5 117.6(3) . . ? C1 N1 C5 116.6(3) . . ? N4 N3 Ru1 138.3(3) . . ? C9 N3 Ru1 115.8(2) . . ? C9 N3 N4 105.6(3) . . ? N3 N4 H4 124.4 . . ? N3 N4 C11 111.2(3) . . ? C11 N4 H4 124.4 . . ? N2 C5 C4 121.4(3) . . ? N1 C5 N2 116.3(3) . . ? N1 C5 C4 122.3(3) . . ? C28 C23 P1 117.5(3) . . ? C28 C23 C24 120.0(3) . . ? C24 C23 P1 122.5(3) . . ? N2 C8 C7 123.2(3) . . ? N2 C8 C9 115.9(3) . . ? C7 C8 C9 121.0(3) . . ? C6 C4 C5 118.8(4) . . ? C3 C4 C5 118.5(4) . . ? C3 C4 C6 122.6(4) . . ? C22 C17 P1 121.3(3) . . ? C22 C17 C18 119.1(4) . . ? C18 C17 P1 119.0(3) . . ? C40 C35 P2 122.1(3) . . ? C36 C35 P2 119.4(3) . . ? C36 C35 C40 118.3(4) . . ? C34 C29 P1 120.9(3) . . ? C34 C29 C30 118.1(4) . . ? C30 C29 P1 120.9(3) . . ? C41 C42 H42 119.8 . . ? C43 C42 H42 119.8 . . ? C43 C42 C41 120.5(4) . . ? C17 C22 H22 119.5 . . ? C21 C22 C17 121.1(4) . . ? C21 C22 H22 119.5 . . ? C8 C7 H7 120.1 . . ? C6 C7 C8 119.8(4) . . ? C6 C7 H7 120.1 . . ? C17 C18 H18 120.0 . . ? C17 C18 C19 120.0(4) . . ? C19 C18 H18 120.0 . . ? N3 C9 C8 117.4(3) . . ? N3 C9 C10 110.8(3) . . ? C10 C9 C8 131.7(4) . . ? C4 C6 H6 120.5 . . ? C7 C6 C4 119.1(4) . . ? C7 C6 H6 120.5 . . ? N4 C11 C10 106.7(3) . . ? N4 C11 C12 122.1(4) . . ? C10 C11 C12 131.2(4) . . ? C35 C40 H40 119.6 . . ? C39 C40 C35 120.9(4) . . ? C39 C40 H40 119.6 . . ? C23 C28 H28 120.0 . . ? C23 C28 C27 120.0(4) . . ? C27 C28 H28 120.0 . . ? N1 C1 H1 117.5 . . ? N1 C1 C2 125.0(4) . . ? C2 C1 H1 117.5 . . ? C38 C37 H37 120.1 . . ? C36 C37 H37 120.1 . . ? C36 C37 C38 119.8(4) . . ? C9 C10 H10 127.1 . . ? C11 C10 C9 105.8(4) . . ? C11 C10 H10 127.1 . . ? C28 C27 H27 120.1 . . ? C26 C27 C28 119.9(4) . . ? C26 C27 H27 120.1 . . ? C29 C34 H34 119.5 . . ? C33 C34 C29 120.9(4) . . ? C33 C34 H34 119.5 . . ? C23 C24 H24 120.3 . . ? C25 C24 C23 119.5(4) . . ? C25 C24 H24 120.3 . . ? C18 C19 H19 120.3 . . ? C20 C19 C18 119.5(4) . . ? C20 C19 H19 120.3 . . ? C37 C38 H38 120.2 . . ? C39 C38 C37 119.6(4) . . ? C39 C38 H38 120.2 . . ? C47 C52 H52 120.5 . . ? C51 C52 H52 120.5 . . ? C51 C52 C47 119.0(4) . . ? C35 C36 H36 119.7 . . ? C37 C36 C35 120.5(4) . . ? C37 C36 H36 119.7 . . ? C27 C26 H26 119.8 . . ? C25 C26 C27 120.4(4) . . ? C25 C26 H26 119.8 . . ? C40 C39 C38 120.9(4) . . ? C40 C39 H39 119.6 . . ? C38 C39 H39 119.6 . . ? C42 C41 P2 122.5(3) . . ? C46 C41 P2 118.8(3) . . ? C46 C41 C42 118.6(4) . . ? C4 C3 H3 120.6 . . ? C2 C3 C4 118.9(4) . . ? C2 C3 H3 120.6 . . ? C52 C47 P2 121.8(3) . . ? C48 C47 P2 118.7(3) . . ? C48 C47 C52 119.5(4) . . ? C1 C2 H2 120.6 . . ? C3 C2 C1 118.8(4) . . ? C3 C2 H2 120.6 . . ? C47 C48 H48 120.1 . . ? C49 C48 C47 119.8(4) . . ? C49 C48 H48 120.1 . . ? C29 C30 H30 119.5 . . ? C31 C30 C29 121.1(4) . . ? C31 C30 H30 119.5 . . ? C41 C46 H46 119.6 . . ? C45 C46 C41 120.9(4) . . ? C45 C46 H46 119.6 . . ? C46 C45 H45 120.0 . . ? C46 C45 C44 120.1(4) . . ? C44 C45 H45 120.0 . . ? C24 C25 H25 119.9 . . ? C26 C25 C24 120.2(4) . . ? C26 C25 H25 119.9 . . ? C48 C49 H49 119.6 . . ? C50 C49 C48 120.9(5) . . ? C50 C49 H49 119.6 . . ? C11 C12 C15 110.0(4) . . ? C11 C12 C14 108.8(4) . . ? C11 C12 C13 108.8(4) . . ? C15 C12 C14 109.1(4) . . ? C15 C12 C13 110.4(4) . . ? C13 C12 C14 109.7(4) . . ? C31 C32 H32 120.0 . . ? C33 C32 H32 120.0 . . ? C33 C32 C31 120.0(4) . . ? C22 C21 H21 120.3 . . ? C20 C21 C22 119.3(4) . . ? C20 C21 H21 120.3 . . ? C45 C44 H44 120.0 . . ? C45 C44 C43 119.9(4) . . ? C43 C44 H44 120.0 . . ? C30 C31 C32 119.8(4) . . ? C30 C31 H31 120.1 . . ? C32 C31 H31 120.1 . . ? C42 C43 C44 120.0(4) . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C34 C33 H33 119.9 . . ? C32 C33 C34 120.1(4) . . ? C32 C33 H33 119.9 . . ? C19 C20 C21 121.0(4) . . ? C19 C20 H20 119.5 . . ? C21 C20 H20 119.5 . . ? C52 C51 H51 119.2 . . ? C50 C51 C52 121.6(4) . . ? C50 C51 H51 119.2 . . ? C49 C50 H50 120.4 . . ? C51 C50 C49 119.2(4) . . ? C51 C50 H50 120.4 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Cl2S C1S Cl1S 112.3(3) . . ? Cl2S C1S H1SA 109.1 . . ? Cl2S C1S H1SB 109.1 . . ? Cl1S C1S H1SA 109.1 . . ? Cl1S C1S H1SB 109.1 . . ? H1SA C1S H1SB 107.9 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? O1 C16 Ru1 174.9(4) . . ? 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 2.3479(10) . ? Ru1 P2 2.3473(10) . ? Ru1 N2 2.197(3) . ? Ru1 N3 2.180(3) . ? Ru1 H 1.64(5) . ? Ru1 C16 1.832(4) . ? P1 C23 1.843(4) . ? P1 C17 1.825(4) . ? P1 C29 1.834(4) . ? P2 C35 1.825(4) . ? P2 C41 1.835(4) . ? P2 C47 1.827(4) . ? Cl2S C1S 1.756(5) . ? Cl1S C1S 1.771(5) . ? O1 C16 1.151(5) . ? N2 C5 1.378(5) . ? N2 C8 1.342(5) . ? N1 C5 1.356(5) . ? N1 C1 1.330(5) . ? N3 N4 1.351(4) . ? N3 C9 1.333(5) . ? N4 H4 0.8800 . ? N4 C11 1.365(5) . ? C5 C4 1.422(5) . ? C23 C28 1.388(5) . ? C23 C24 1.397(5) . ? C8 C7 1.408(6) . ? C8 C9 1.461(5) . ? C4 C6 1.407(6) . ? C4 C3 1.400(6) . ? C17 C22 1.392(6) . ? C17 C18 1.396(5) . ? C35 C40 1.401(5) . ? C35 C36 1.395(5) . ? C29 C34 1.394(5) . ? C29 C30 1.396(6) . ? C42 H42 0.9500 . ? C42 C41 1.399(6) . ? C42 C43 1.386(6) . ? C22 H22 0.9500 . ? C22 C21 1.387(6) . ? C7 H7 0.9500 . ? C7 C6 1.357(6) . ? C18 H18 0.9500 . ? C18 C19 1.408(6) . ? C9 C10 1.395(5) . ? C6 H6 0.9500 . ? C11 C10 1.368(6) . ? C11 C12 1.509(5) . ? C40 H40 0.9500 . ? C40 C39 1.360(6) . ? C28 H28 0.9500 . ? C28 C27 1.394(5) . ? C1 H1 0.9500 . ? C1 C2 1.396(6) . ? C37 H37 0.9500 . ? C37 C38 1.389(6) . ? C37 C36 1.388(6) . ? C10 H10 0.9500 . ? C27 H27 0.9500 . ? C27 C26 1.383(6) . ? C34 H34 0.9500 . ? C34 C33 1.387(6) . ? C24 H24 0.9500 . ? C24 C25 1.395(5) . ? C19 H19 0.9500 . ? C19 C20 1.380(6) . ? C38 H38 0.9500 . ? C38 C39 1.381(6) . ? C52 H52 0.9500 . ? C52 C47 1.394(6) . ? C52 C51 1.390(6) . ? C36 H36 0.9500 . ? C26 H26 0.9500 . ? C26 C25 1.380(6) . ? C39 H39 0.9500 . ? C41 C46 1.394(6) . ? C3 H3 0.9500 . ? C3 C2 1.363(6) . ? C47 C48 1.391(6) . ? C2 H2 0.9500 . ? C48 H48 0.9500 . ? C48 C49 1.390(6) . ? C30 H30 0.9500 . ? C30 C31 1.385(6) . ? C46 H46 0.9500 . ? C46 C45 1.381(6) . ? C45 H45 0.9500 . ? C45 C44 1.386(7) . ? C25 H25 0.9500 . ? C49 H49 0.9500 . ? C49 C50 1.371(7) . ? C12 C15 1.519(6) . ? C12 C14 1.535(7) . ? C12 C13 1.522(7) . ? C32 H32 0.9500 . ? C32 C31 1.390(7) . ? C32 C33 1.378(7) . ? C21 H21 0.9500 . ? C21 C20 1.386(7) . ? C44 H44 0.9500 . ? C44 C43 1.389(7) . ? C31 H31 0.9500 . ? C43 H43 0.9500 . ? C33 H33 0.9500 . ? C20 H20 0.9500 . ? C51 H51 0.9500 . ? C51 C50 1.370(8) . ? C50 H50 0.9500 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ?