#------------------------------------------------------------------------------ #$Date: 2017-09-09 04:01:54 +0300 (Sat, 09 Sep 2017) $ #$Revision: 200389 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/69/1546980.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_1546980 loop_ _publ_author_name 'Mutoh, Yuichiro' 'Mohara, Yusei' 'Saito, Shinichi' _publ_section_title ; (Z)-Selective Hydrosilylation of Terminal Alkynes with HSiMe(OSiMe3)2 Catalyzed by a Ruthenium Complex Containing an N-Heterocyclic Carbene ; _journal_name_full 'Organic Letters' _journal_paper_doi 10.1021/acs.orglett.7b02477 _journal_year 2017 _chemical_formula_sum 'C40 H60 Cl N2 O P Ru' _chemical_formula_weight 752.39 _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_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 103.2350(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.1942(14) _cell_length_b 17.651(2) _cell_length_c 18.374(2) _cell_measurement_reflns_used 7158 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.25 _cell_measurement_theta_min 2.16 _cell_volume 3849.8(7) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)' _computing_publication_material 'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.975 _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 0.0357 _diffrn_reflns_av_unetI/netI 0.0486 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 20970 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.499 _diffrn_reflns_theta_min 1.621 _exptl_absorpt_coefficient_mu 0.550 _exptl_absorpt_correction_T_max 0.947 _exptl_absorpt_correction_T_min 0.679 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2015/4' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.298 _exptl_crystal_description prism _exptl_crystal_F_000 1592 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.505 _refine_diff_density_min -0.498 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 454 _refine_ls_number_reflns 8621 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.0415 _refine_ls_R_factor_gt 0.0324 _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^)+(0.0362P)^2^+0.5811P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0742 _refine_ls_wR_factor_ref 0.0782 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7284 _reflns_number_total 8621 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ol7b02477_si_002.cif _cod_data_source_block RuHCl(CO)(H2IMes)(Pcy3) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_original_cell_volume 3849.7(8) _cod_original_sg_symbol_H-M P2(1)/n _cod_database_code 1546980 _shelx_shelxl_version_number 2014/7 _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 0.888 _shelx_estimated_absorpt_t_max 0.947 _shelx_res_file ; ydkr.res created by SHELXL-2014/7 TITL ydkr_a.res in P2(1)/n REM Yadorkari-X generated CELL 0.71073 12.1942 17.6507 18.3741 90.0000 103.2350 90.0000 ZERR 4.0 0.0014 0.0020 0.0021 0.0000 0.0010 0.0000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z REM SPGR P21/n monoclinic SFAC C H N O P Cl Ru UNIT 160 240 8 4 4 4 4 SIZE 0.10 0.10 0.22 TEMP -173.0 L.S. 10 FMAP 2 PLAN -20 ACTA CONF LIST 4 BOND $H MERG 2 OMIT -10.000000 55.000000 OMIT 0 2 0 OMIT 4 1 2 OMIT 0 3 7 OMIT 4 4 6 OMIT 3 4 5 OMIT -6 0 4 OMIT 5 1 0 OMIT 7 0 1 OMIT -3 6 4 OMIT -2 4 8 OMIT 0 1 7 OMIT 3 8 4 OMIT 1 2 8 OMIT -1 4 7 WGHT 0.036200 0.581100 FVAR 0.09749 0.34414 RU1 7 0.458066 0.261834 0.537094 11.00000 0.00785 0.01270 = 0.01452 -0.00059 0.00220 -0.00006 H1 2 0.414315 0.193711 0.473898 11.00000 0.02985 PART 1 CL1A 6 0.495833 0.167752 0.636416 -21.00000 0.01444 0.02177 = 0.02006 0.00351 0.00382 0.00132 C1A 1 0.427871 0.326949 0.459366 -21.00000 0.01655 0.03200 = 0.03109 0.00208 0.00920 0.00489 O1A 4 0.408279 0.365040 0.409200 -21.00000 0.02915 0.04273 = 0.03672 0.01825 0.01443 0.00936 PART 2 CL1B 6 0.419872 0.352084 0.436224 21.00000 0.01363 0.02938 = 0.03191 0.01845 0.01000 0.00539 C1B 1 0.485193 0.193617 0.610510 21.00000 0.00875 0.02350 = 0.02087 -0.00766 0.00643 -0.00407 O1B 4 0.497821 0.145699 0.656617 21.00000 0.02615 0.02424 = 0.02335 0.00963 0.00524 0.00065 PART 0 C2 1 0.625029 0.255568 0.528281 11.00000 0.01218 0.01524 = 0.01758 0.00144 0.00278 -0.00017 P1 5 0.274499 0.278598 0.557736 11.00000 0.00909 0.01283 = 0.01577 -0.00140 0.00276 0.00004 N1 3 0.709720 0.288751 0.578376 11.00000 0.00868 0.02540 = 0.02064 -0.00671 0.00372 -0.00090 C3 1 0.817756 0.286327 0.555358 11.00000 0.00970 0.03245 = 0.02882 -0.01037 0.00772 -0.00394 AFIX 23 H3 2 0.879897 0.269433 0.596863 11.00000 -1.20000 H3A 2 0.836851 0.336379 0.537305 11.00000 -1.20000 AFIX 0 C4 1 0.793451 0.228248 0.492226 11.00000 0.01085 0.03459 = 0.02492 -0.00601 0.00604 -0.00091 AFIX 23 H4 2 0.820160 0.246044 0.448190 11.00000 -1.20000 H4A 2 0.828598 0.178729 0.508730 11.00000 -1.20000 AFIX 0 N2 3 0.669542 0.223636 0.475929 11.00000 0.00966 0.02129 = 0.01774 -0.00363 0.00369 -0.00066 C5 1 0.699974 0.338510 0.638291 11.00000 0.00869 0.02446 = 0.02165 -0.00835 0.00434 -0.00294 C6 1 0.732693 0.311150 0.711854 11.00000 0.01373 0.02642 = 0.02222 -0.00281 0.00404 -0.00446 C7 1 0.732086 0.361972 0.769415 11.00000 0.02383 0.03779 = 0.02078 -0.00227 0.00504 -0.00931 AFIX 43 H7 2 0.753656 0.344545 0.819583 11.00000 -1.20000 AFIX 0 C8 1 0.701168 0.437224 0.756405 11.00000 0.02295 0.03327 = 0.03130 -0.01382 0.01032 -0.00724 C9 1 0.669869 0.462335 0.683285 11.00000 0.01842 0.02308 = 0.03922 -0.00905 0.00336 0.00087 AFIX 43 H9 2 0.646811 0.513499 0.673815 11.00000 -1.20000 AFIX 0 C10 1 0.671267 0.414563 0.623139 11.00000 0.01165 0.02504 = 0.02635 -0.00449 0.00167 -0.00094 C11 1 0.770756 0.230225 0.727822 11.00000 0.02292 0.02931 = 0.03124 0.00219 0.00354 -0.00437 AFIX 137 H11 2 0.708311 0.195845 0.707086 11.00000 -1.50000 H11A 2 0.794581 0.222624 0.781984 11.00000 -1.50000 H11B 2 0.834085 0.219678 0.704760 11.00000 -1.50000 AFIX 0 C12 1 0.707109 0.491650 0.821124 11.00000 0.04570 0.04874 = 0.04032 -0.02545 0.01593 -0.01039 AFIX 137 H12 2 0.688888 0.464555 0.863396 11.00000 -1.50000 H12A 2 0.652955 0.532859 0.805576 11.00000 -1.50000 H12B 2 0.783323 0.512684 0.836196 11.00000 -1.50000 AFIX 0 C13 1 0.649370 0.446356 0.545054 11.00000 0.03170 0.02818 = 0.03331 0.00132 -0.00141 0.00581 AFIX 137 H13 2 0.610788 0.495227 0.543590 11.00000 -1.50000 H13A 2 0.601956 0.411087 0.510307 11.00000 -1.50000 H13B 2 0.721122 0.453435 0.530466 11.00000 -1.50000 AFIX 0 C14 1 0.612316 0.178925 0.413049 11.00000 0.01067 0.02034 = 0.01569 -0.00493 0.00360 0.00078 C15 1 0.587162 0.212292 0.342664 11.00000 0.01279 0.02483 = 0.02183 0.00152 0.00737 0.00436 C16 1 0.539689 0.166474 0.281697 11.00000 0.01537 0.03881 = 0.01742 -0.00169 0.00245 0.00654 AFIX 43 H16 2 0.520531 0.188358 0.233199 11.00000 -1.20000 AFIX 0 C17 1 0.519570 0.089672 0.289822 11.00000 0.01218 0.03425 = 0.02498 -0.01357 0.00295 0.00169 C18 1 0.545938 0.058793 0.361145 11.00000 0.01708 0.01867 = 0.03705 -0.00812 0.00571 -0.00039 AFIX 43 H18 2 0.531469 0.006572 0.367274 11.00000 -1.20000 AFIX 0 C19 1 0.592692 0.101670 0.423714 11.00000 0.01398 0.02107 = 0.02299 -0.00100 0.00520 0.00441 C20 1 0.612347 0.294235 0.330666 11.00000 0.02883 0.02763 = 0.02794 0.00466 0.01098 0.00175 AFIX 137 H20 2 0.691813 0.299624 0.329237 11.00000 -1.50000 H20A 2 0.596864 0.324737 0.371743 11.00000 -1.50000 H20B 2 0.564759 0.311691 0.283206 11.00000 -1.50000 AFIX 0 C21 1 0.473797 0.041967 0.221907 11.00000 0.02360 0.05227 = 0.03439 -0.02344 -0.00010 0.00417 AFIX 137 H21 2 0.459615 -0.009509 0.237515 11.00000 -1.50000 H21A 2 0.528707 0.040208 0.190458 11.00000 -1.50000 H21B 2 0.403221 0.064097 0.193465 11.00000 -1.50000 AFIX 0 C22 1 0.621478 0.067202 0.500567 11.00000 0.03103 0.02047 = 0.02850 0.00450 0.00909 0.00361 AFIX 137 H22 2 0.612353 0.012087 0.496576 11.00000 -1.50000 H22A 2 0.571143 0.087700 0.530329 11.00000 -1.50000 H22B 2 0.699702 0.079352 0.524889 11.00000 -1.50000 AFIX 0 C23 1 0.278935 0.341850 0.638536 11.00000 0.01308 0.01623 = 0.02097 -0.00469 0.00604 -0.00200 AFIX 13 H23 2 0.199666 0.350429 0.642969 11.00000 -1.20000 AFIX 0 C24 1 0.328629 0.418963 0.624366 11.00000 0.04796 0.02105 = 0.03629 -0.00940 0.01793 -0.01495 AFIX 23 H24 2 0.406847 0.411921 0.618819 11.00000 -1.20000 H24A 2 0.283878 0.440763 0.577209 11.00000 -1.20000 AFIX 0 C25 1 0.328231 0.473652 0.688685 11.00000 0.07598 0.02440 = 0.05612 -0.02070 0.02738 -0.01979 AFIX 23 H25 2 0.362936 0.522260 0.679123 11.00000 -1.20000 H25A 2 0.249562 0.483932 0.691650 11.00000 -1.20000 AFIX 0 C26 1 0.392847 0.440859 0.762278 11.00000 0.04143 0.05237 = 0.04845 -0.03438 0.01831 -0.02243 AFIX 23 H26 2 0.388093 0.476111 0.803352 11.00000 -1.20000 H26A 2 0.473213 0.435520 0.761031 11.00000 -1.20000 AFIX 0 C27 1 0.346536 0.363999 0.777571 11.00000 0.02696 0.04602 = 0.02482 -0.01665 0.00433 -0.00185 AFIX 23 H27 2 0.269009 0.370199 0.784742 11.00000 -1.20000 H27A 2 0.393645 0.342695 0.824200 11.00000 -1.20000 AFIX 0 C28 1 0.345180 0.309190 0.713010 11.00000 0.02634 0.03101 = 0.02112 -0.00860 -0.00066 0.00359 AFIX 23 H28 2 0.310538 0.260727 0.723071 11.00000 -1.20000 H28A 2 0.423519 0.298615 0.709468 11.00000 -1.20000 AFIX 0 C29 1 0.208467 0.190954 0.583336 11.00000 0.00994 0.01406 = 0.01455 0.00028 0.00278 -0.00133 AFIX 13 H29 2 0.256641 0.175056 0.632610 11.00000 0.01089 AFIX 0 C30 1 0.090036 0.200853 0.596952 11.00000 0.01306 0.01399 = 0.02151 -0.00125 0.00571 -0.00003 AFIX 23 H30 2 0.091379 0.241298 0.634477 11.00000 -1.20000 H30A 2 0.037938 0.216838 0.549863 11.00000 -1.20000 AFIX 0 C31 1 0.046602 0.127519 0.624656 11.00000 0.01745 0.01846 = 0.02186 0.00121 0.00603 -0.00367 AFIX 23 H31 2 0.094600 0.113702 0.673966 11.00000 -1.20000 H31A 2 -0.031223 0.135189 0.630746 11.00000 -1.20000 AFIX 0 C32 1 0.048107 0.063956 0.569311 11.00000 0.01791 0.01561 = 0.02275 0.00003 0.00304 -0.00398 AFIX 23 H32 2 -0.003394 0.076555 0.520871 11.00000 -1.20000 H32A 2 0.021025 0.016592 0.588148 11.00000 -1.20000 AFIX 0 C33 1 0.166885 0.051915 0.557834 11.00000 0.01831 0.01410 = 0.03127 -0.00430 0.00348 -0.00059 AFIX 23 H33 2 0.165854 0.010916 0.520915 11.00000 -1.20000 H33A 2 0.217303 0.036103 0.605638 11.00000 -1.20000 AFIX 0 C34 1 0.212277 0.124430 0.530142 11.00000 0.01577 0.01711 = 0.02476 -0.00592 0.00652 -0.00262 AFIX 23 H34 2 0.166779 0.137028 0.479724 11.00000 -1.20000 H34A 2 0.290973 0.116110 0.526148 11.00000 -1.20000 AFIX 0 C35 1 0.173186 0.328117 0.481049 11.00000 0.01271 0.01997 = 0.01916 0.00276 0.00488 0.00131 AFIX 13 H35 2 0.217912 0.370111 0.465490 11.00000 -1.20000 AFIX 0 C36 1 0.069997 0.367595 0.499308 11.00000 0.01741 0.02581 = 0.02853 0.01033 0.00997 0.00838 AFIX 23 H36 2 0.019942 0.329211 0.514015 11.00000 -1.20000 H36A 2 0.095078 0.402711 0.541882 11.00000 -1.20000 AFIX 0 C37 1 0.004767 0.411926 0.430959 11.00000 0.01850 0.03331 = 0.03855 0.01796 0.00686 0.00954 AFIX 23 H37 2 -0.063781 0.434120 0.442621 11.00000 -1.20000 H37A 2 0.052234 0.454064 0.420164 11.00000 -1.20000 AFIX 0 C38 1 -0.028859 0.362018 0.362318 11.00000 0.01769 0.03633 = 0.03831 0.01867 -0.00432 -0.00052 AFIX 23 H38 2 -0.067300 0.393097 0.319127 11.00000 -1.20000 H38A 2 -0.082382 0.322789 0.371136 11.00000 -1.20000 AFIX 0 C39 1 0.073805 0.324035 0.344433 11.00000 0.02505 0.03487 = 0.02201 0.00551 -0.00266 -0.00359 AFIX 23 H39 2 0.124133 0.363059 0.331089 11.00000 -1.20000 H39A 2 0.049598 0.289917 0.300951 11.00000 -1.20000 AFIX 0 C40 1 0.137728 0.278605 0.411439 11.00000 0.01648 0.02727 = 0.02214 0.00274 0.00063 0.00015 AFIX 23 H40 2 0.205553 0.255832 0.399283 11.00000 -1.20000 H40A 2 0.089286 0.236882 0.421891 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM ydkr_a.res in P2(1)/n REM R1 = 0.0324 for 7284 Fo > 4sig(Fo) and 0.0415 for all 8621 data REM 454 parameters refined using 0 restraints END WGHT 0.0361 0.6001 REM Highest difference peak 0.505, deepest hole -0.498, 1-sigma level 0.071 Q1 1 0.5182 0.2615 0.5741 11.00000 0.05 0.51 Q2 1 0.3994 0.2614 0.4968 11.00000 0.05 0.49 Q3 1 0.3717 0.1411 0.4240 11.00000 0.05 0.48 Q4 1 0.4388 0.2963 0.5683 11.00000 0.05 0.45 Q5 1 0.2226 0.2223 0.5597 11.00000 0.05 0.43 Q6 1 0.2612 0.3063 0.5967 11.00000 0.05 0.39 Q7 1 0.4864 0.2362 0.4994 11.00000 0.05 0.38 Q8 1 0.4778 0.2737 0.4913 11.00000 0.05 0.36 Q9 1 0.6598 0.4214 0.5862 11.00000 0.05 0.36 Q10 1 0.7010 0.3231 0.6788 11.00000 0.05 0.35 Q11 1 0.4398 0.2205 0.4873 11.00000 0.05 0.35 Q12 1 0.3934 0.4551 0.7118 11.00000 0.05 0.35 Q13 1 0.5002 0.3202 0.5371 11.00000 0.05 0.34 Q14 1 0.0683 0.1592 0.6052 11.00000 0.05 0.34 Q15 1 0.3953 0.1978 0.5293 11.00000 0.05 0.33 Q16 1 0.3426 0.2677 0.5219 11.00000 0.05 0.33 Q17 1 0.6985 0.3110 0.6069 11.00000 0.05 0.33 Q18 1 0.6779 0.4973 0.5496 11.00000 0.05 0.33 Q19 1 0.6375 0.2030 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0.48 -3 5 3 34.30 1.25 -3 5 3 33.33 1.36 3 5 -3 36.31 1.35 -2 5 3 9.63 0.53 -2 5 3 8.38 0.47 2 5 -3 8.73 0.50 -1 -5 3 51.20 2.69 -1 5 3 51.36 1.81 -1 5 3 51.17 1.81 0 -5 3 12.05 1.38 0 5 3 13.97 0.64 0 5 3 14.62 0.70 1 -5 3 131.25 5.17 1 5 3 142.97 4.54 2 -5 3 31.49 1.79 2 5 3 35.19 1.40 -2 5 -3 34.15 1.28 3 -5 3 20.47 1.26 -3 5 -3 18.67 0.82 3 5 3 17.76 0.94 4 -5 3 21.29 1.21 -4 5 -3 20.11 0.92 4 5 3 21.20 1.06 5 -5 3 141.33 4.73 -5 -5 -3 137.19 4.46 5 5 3 132.92 4.67 -5 5 -3 133.44 4.49 -6 -5 -3 7.37 0.53 6 5 3 8.15 0.67 -6 5 -3 7.44 0.55 -6 5 -3 9.66 0.62 -7 -5 -3 79.07 2.89 7 5 3 86.98 3.19 -7 5 -3 80.36 3.01 -7 5 -3 86.84 2.98 -8 -5 -3 4.44 0.47 8 5 3 6.11 0.75 -8 5 -3 5.23 0.55 -8 5 -3 4.75 0.59 -9 -5 -3 35.40 1.49 9 5 3 35.14 1.76 -9 5 -3 33.81 1.63 -9 5 -3 35.10 1.56 -10 -5 -3 0.25 0.22 -10 5 -3 0.52 0.29 10 5 3 0.44 0.33 -11 -5 -3 51.22 2.13 -11 5 -3 54.32 2.21 -12 -5 -3 10.33 0.89 -12 5 -3 9.63 0.89 -13 -5 -3 0.11 0.29 -13 5 -3 0.67 0.35 -14 5 -3 0.04 0.31 -15 6 3 -0.14 0.46 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27.46 1.51 -11 8 3 24.10 1.56 -10 8 3 1.93 0.55 10 8 -3 1.29 0.42 9 8 -3 60.89 2.51 -9 8 3 60.10 2.59 -8 8 3 0.40 0.28 8 8 -3 0.27 0.26 -7 8 3 21.97 1.23 7 8 -3 22.78 1.19 -6 8 3 17.19 1.02 6 8 -3 17.06 0.99 5 8 -3 0.28 0.20 -5 8 3 -0.07 0.19 4 8 -3 26.98 1.22 -4 8 3 24.40 1.22 -4 8 3 26.56 1.02 -3 8 3 3.95 0.34 -3 8 3 3.92 0.47 3 8 -3 3.56 0.41 2 8 -3 6.42 0.48 -2 8 3 5.33 0.40 -2 8 3 4.55 0.50 -1 8 3 136.37 4.56 -1 8 3 140.06 4.60 1 8 -3 138.64 4.55 0 8 -3 265.85 8.25 0 8 3 255.88 8.33 1 8 3 130.17 4.30 -1 8 -3 123.40 4.13 -2 8 -3 13.59 0.65 2 8 3 14.10 0.83 -3 8 -3 38.83 1.60 3 8 3 42.03 1.74 -4 8 -3 7.40 0.55 4 8 3 8.38 0.68 5 8 3 102.08 3.77 -5 8 -3 102.58 3.59 6 8 3 42.61 1.98 -6 8 -3 46.11 1.86 -7 8 -3 26.73 1.33 7 8 3 25.74 1.45 -8 8 -3 36.46 1.65 8 8 3 39.59 1.93 -8 8 -3 37.72 1.75 -9 8 -3 0.45 0.26 9 8 3 0.43 0.36 -9 8 -3 0.26 0.27 10 8 3 24.46 1.56 -10 8 -3 25.87 1.34 -11 8 -3 15.55 1.03 11 8 3 16.46 1.29 -12 8 -3 0.50 0.36 -13 8 -3 21.30 1.32 -14 9 3 3.44 0.55 -14 9 3 3.97 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4 7 5 50.31 2.21 5 -7 5 1.39 0.63 -5 7 -5 1.59 0.30 5 7 5 1.15 0.37 -6 7 -5 12.27 0.77 -6 7 -5 13.68 0.80 6 7 5 14.09 1.02 -7 7 -5 21.27 1.13 7 7 5 22.48 1.37 -7 7 -5 21.53 1.12 8 7 5 0.03 0.27 -8 7 -5 0.06 0.22 9 7 5 10.79 1.11 -9 7 -5 10.77 0.80 10 7 5 0.30 0.42 -10 7 -5 0.11 0.24 -11 7 -5 26.66 1.45 11 7 5 28.88 1.81 -12 7 -5 13.30 1.13 -13 7 -5 10.00 1.01 -15 8 5 0.24 0.55 -14 8 5 5.02 0.95 -13 8 5 6.98 1.02 -12 -8 5 25.56 1.96 -12 8 5 22.53 1.19 -12 8 5 23.66 1.60 12 8 -5 26.46 1.49 -11 -8 5 9.72 1.31 -11 8 5 8.70 1.01 11 8 -5 10.21 0.98 10 8 -5 13.21 0.96 -10 8 5 12.88 1.06 -9 8 5 38.76 1.93 9 8 -5 38.65 1.79 -8 8 5 1.98 0.46 8 8 -5 2.23 0.44 -7 8 5 19.73 1.16 7 8 -5 19.57 1.08 -6 8 5 7.55 0.76 6 8 -5 8.40 0.65 5 8 -5 17.91 0.98 -5 8 5 18.33 0.97 -5 8 5 15.93 0.97 -4 8 5 7.40 0.62 -4 8 5 6.53 0.49 4 8 -5 7.93 0.58 -3 8 5 12.44 0.71 -3 8 5 13.21 0.78 3 8 -5 12.46 0.73 -2 8 5 2.45 0.36 -2 8 5 1.45 0.31 2 8 -5 2.25 0.34 -1 8 5 2.35 0.35 -1 8 5 3.19 0.43 0 -8 5 74.28 3.92 0 8 5 77.46 2.68 0 8 5 74.43 2.78 1 -8 5 24.27 2.06 1 8 5 24.41 1.21 2 -8 5 46.13 2.79 2 8 5 48.51 2.00 3 -8 5 48.37 2.80 3 8 5 54.22 2.18 -3 8 -5 50.22 1.95 4 -8 5 1.40 0.71 -4 8 -5 0.95 0.26 4 8 5 0.62 0.31 5 8 5 48.42 2.18 -5 8 -5 49.21 1.93 -6 8 -5 17.64 0.94 6 8 5 13.71 1.05 -7 8 -5 83.96 3.05 -7 8 -5 79.00 3.04 7 8 5 83.25 3.36 8 8 5 73.88 3.25 -8 8 -5 80.37 2.96 9 8 5 0.51 0.41 -9 8 -5 0.57 0.30 -10 8 -5 4.08 0.61 10 8 5 3.22 0.68 -11 8 -5 0.71 0.34 11 8 5 0.51 0.47 -12 8 -5 16.75 1.17 -13 8 -5 20.58 1.49 -14 9 5 3.35 0.86 -13 9 5 28.06 1.88 -13 9 5 29.74 1.45 -12 9 5 1.14 0.54 12 9 -5 1.98 0.52 -11 9 5 14.06 1.37 11 9 -5 18.16 1.19 10 9 -5 28.40 1.53 -10 9 5 28.28 1.67 9 9 -5 13.08 0.94 -9 9 5 12.15 1.03 -8 9 5 0.93 0.36 8 9 -5 0.90 0.31 7 9 -5 1.77 0.38 -7 9 5 2.24 0.46 -6 9 5 103.44 3.82 6 9 -5 104.97 3.76 -5 9 5 31.79 1.47 5 9 -5 28.77 1.39 -4 9 5 20.72 0.99 4 9 -5 21.98 1.09 -4 9 5 20.90 1.11 -3 9 5 24.70 1.11 -3 9 5 23.09 1.17 3 9 -5 23.14 1.12 2 9 -5 6.74 0.53 -2 9 5 6.03 0.52 -2 9 5 7.42 0.56 -1 9 5 58.25 2.18 1 9 -5 54.06 2.12 -1 9 5 59.45 2.23 0 9 5 15.26 0.84 0 9 5 16.46 0.94 0 9 -5 15.39 0.80 1 -9 5 23.53 2.38 1 9 5 24.00 1.22 2 -9 5 64.22 3.51 2 9 5 66.93 2.61 3 -9 5 11.76 1.55 3 9 5 9.40 0.78 -3 9 -5 10.12 0.67 4 -9 5 2.92 0.90 -4 9 -5 3.19 0.44 4 9 5 2.70 0.53 5 9 5 21.94 1.32 -5 9 -5 21.64 1.10 -6 9 -5 10.78 0.78 6 9 5 11.54 0.94 7 9 5 6.66 0.87 -7 9 -5 7.61 0.76 -7 9 -5 7.75 0.72 -8 9 -5 2.99 0.50 8 9 5 1.85 0.56 9 9 5 39.11 2.16 -9 9 -5 40.77 1.85 10 9 5 1.46 0.57 -10 9 -5 2.69 0.52 11 9 5 36.75 2.18 -11 9 -5 36.70 1.83 -12 9 -5 17.45 1.19 12 9 5 19.54 1.57 -14 10 5 24.64 1.83 -13 10 5 4.81 0.61 -13 10 5 5.99 0.99 13 10 -5 5.82 0.83 -12 10 5 27.82 1.81 12 10 -5 28.87 1.68 11 10 -5 10.83 1.07 -11 10 5 8.12 1.05 10 10 -5 29.13 1.55 -10 10 5 25.39 1.61 -9 10 5 29.36 1.63 9 10 -5 27.85 1.52 8 10 -5 8.84 0.87 -8 10 5 7.52 0.87 7 10 -5 36.05 1.65 -7 10 5 30.73 1.67 6 10 -5 2.38 0.43 -6 10 5 3.07 0.53 5 10 -5 8.56 0.66 -5 10 5 7.44 0.75 -4 10 5 12.19 0.72 -4 10 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1.24 -8 13 5 17.84 1.30 7 13 -5 3.37 0.59 -7 13 5 4.32 0.68 6 13 -5 48.12 2.17 -6 13 5 48.13 2.23 -5 13 5 1.78 0.46 5 13 -5 0.91 0.36 4 13 -5 15.96 1.01 -4 13 5 15.34 1.04 -3 13 5 48.56 2.08 -3 13 5 52.34 2.20 3 13 -5 48.99 2.10 -2 13 5 3.73 0.58 -2 13 5 3.70 0.55 2 13 -5 4.38 0.58 -1 13 5 12.18 0.87 1 13 -5 11.55 0.80 -1 13 5 11.95 0.85 0 13 -5 40.41 1.74 0 13 5 40.14 1.86 0 13 5 40.70 1.83 1 13 5 5.75 0.72 -1 13 -5 5.71 0.58 1 13 5 4.80 0.61 -2 13 -5 57.39 2.23 2 13 5 58.76 2.51 3 13 5 0.01 0.29 -3 13 -5 0.13 0.26 -4 13 -5 45.57 1.99 4 13 5 41.54 2.11 5 13 5 0.09 0.34 -5 13 -5 -0.07 0.23 6 13 5 27.29 1.70 -6 13 -5 30.85 1.58 7 13 5 0.12 0.36 -7 13 -5 0.24 0.29 -8 13 -5 7.49 1.23 8 13 5 7.01 1.02 -9 13 -5 28.05 1.51 9 13 5 28.50 1.88 10 13 5 0.87 0.53 -10 13 -5 0.88 0.42 -11 13 -5 1.90 0.60 11 13 5 1.72 0.69 12 14 -5 10.29 1.19 -12 14 5 11.35 1.38 11 14 -5 10.78 1.21 -11 14 5 10.24 1.21 -10 14 5 15.42 1.47 10 14 -5 13.63 1.33 9 14 -5 0.75 0.42 -9 14 5 1.24 0.48 8 14 -5 0.83 0.44 -8 14 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1.34 -5 15 5 0.74 0.37 5 15 -5 0.69 0.37 -4 15 5 9.23 1.00 4 15 -5 8.61 0.89 3 15 -5 15.07 1.02 -3 15 5 15.31 1.11 -2 15 5 0.15 0.29 -2 15 5 0.29 0.30 2 15 -5 0.48 0.29 1 15 -5 16.80 1.05 -1 15 5 19.79 1.22 -1 15 5 18.14 1.16 0 15 5 6.82 0.79 0 15 5 7.47 0.83 0 15 -5 5.61 0.63 -1 15 -5 6.64 0.67 1 15 5 4.89 0.74 1 15 5 7.27 0.81 2 15 5 12.84 1.25 -2 15 -5 15.85 1.07 3 15 5 0.78 0.40 -3 15 -5 1.35 0.44 -4 15 -5 6.33 0.81 4 15 5 6.98 0.91 5 15 5 0.29 0.38 -5 15 -5 -0.21 0.25 6 15 5 45.32 2.37 -6 15 -5 43.61 2.13 -7 15 -5 0.38 0.35 7 15 5 0.30 0.40 8 15 5 9.75 1.26 9 15 5 24.05 1.83 10 15 5 3.55 0.91 11 16 -5 6.56 1.47 -10 16 5 6.17 1.00 10 16 -5 5.39 0.91 -9 16 5 0.01 0.36 9 16 -5 -0.30 0.29 8 16 -5 0.51 0.36 -8 16 5 0.62 0.48 -7 16 5 15.56 1.25 7 16 -5 15.21 1.18 6 16 -5 4.07 0.68 -6 16 5 4.08 0.72 5 16 -5 -0.01 0.29 -5 16 5 0.38 0.34 4 16 -5 55.66 2.50 -4 16 5 57.84 2.58 -3 16 5 10.14 1.03 3 16 -5 9.73 0.97 -2 16 5 61.38 2.71 2 16 -5 62.98 2.61 -1 16 5 1.86 0.49 -1 16 5 2.88 0.58 1 16 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21.86 1.47 -6 5 -9 22.86 1.14 -7 -5 -9 1.55 0.37 -7 5 -9 2.07 0.40 7 5 9 1.69 0.55 -8 -5 -9 17.09 1.06 -8 5 -9 17.68 1.04 8 5 9 17.31 1.37 -9 -5 -9 2.52 0.50 9 5 9 3.20 0.75 -9 5 -9 3.41 0.55 -10 -5 -9 2.54 0.50 10 5 9 1.44 0.59 -10 5 -9 1.28 0.41 -11 -5 -9 19.02 1.26 -11 5 -9 18.60 1.22 -12 -5 -9 0.45 0.40 -12 5 -9 1.30 0.47 -14 -6 9 9.22 1.40 -14 6 9 7.06 1.09 -13 -6 9 16.81 1.85 -13 6 9 15.58 1.60 -12 -6 9 6.53 1.13 -12 6 9 5.51 0.94 -11 -6 9 29.41 2.02 -11 6 9 31.88 1.87 11 6 -9 29.74 1.53 -10 -6 9 39.36 2.31 10 6 -9 39.60 1.82 -10 6 9 41.24 2.11 -9 -6 9 11.44 1.28 -9 6 9 9.30 0.98 9 6 -9 11.83 0.83 -8 -6 9 2.53 0.63 -8 6 9 2.65 0.55 8 6 -9 1.78 0.37 -7 -6 9 17.63 1.34 -7 6 9 16.32 1.09 7 6 -9 16.65 0.96 -6 -6 9 39.70 2.08 -6 -6 9 40.17 3.26 -6 6 9 43.36 1.87 -6 6 9 35.63 1.90 -5 -6 9 37.63 3.17 -5 -6 9 39.32 2.01 -5 6 9 37.98 1.71 -5 6 9 38.51 1.84 -4 -6 9 3.34 1.24 -4 6 9 5.61 0.59 -4 6 9 4.96 0.65 -3 -6 9 90.73 4.82 -3 6 9 91.03 3.15 3 6 -9 81.56 2.79 -3 6 9 93.46 3.38 -2 -6 9 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0 4 20 2.65 1.03 1 -4 20 3.07 1.32 1 4 20 2.26 0.94 2 -4 20 5.92 1.61 2 4 20 10.19 1.72 3 -4 20 0.95 1.05 3 4 20 2.02 1.05 4 -4 20 14.23 2.24 4 4 20 14.56 2.00 5 -4 20 -0.54 0.83 -11 -5 20 2.49 0.83 -11 -5 20 1.75 1.72 -11 5 20 2.47 0.73 -10 -5 20 17.41 1.93 -10 -5 20 15.35 3.10 -10 5 20 16.19 1.71 -9 -5 20 0.07 0.54 -9 -5 20 -0.37 1.22 -8 -5 20 1.01 1.34 -7 -5 20 3.86 1.86 -7 5 20 5.14 1.41 -6 -5 20 0.38 1.16 -6 5 20 1.69 0.94 -5 -5 20 5.64 1.87 -5 5 20 4.34 1.25 -4 -5 20 2.05 1.41 -4 5 20 0.65 0.81 -3 -5 20 1.46 1.35 -3 5 20 0.78 0.78 -2 -5 20 19.62 2.81 -2 5 20 14.42 1.88 -1 -5 20 0.02 1.00 -1 5 20 0.10 0.63 0 -5 20 2.37 1.20 0 5 20 3.46 1.11 1 -5 20 1.86 1.14 1 5 20 1.80 0.95 2 -5 20 14.45 2.39 2 5 20 16.76 2.12 3 -5 20 3.00 1.36 3 5 20 2.89 1.05 4 -5 20 0.53 1.04 4 5 20 0.36 0.69 -11 6 20 8.07 1.28 -10 -6 20 0.62 0.59 -10 -6 20 1.83 1.66 -10 6 20 1.20 0.83 -9 -6 20 4.57 1.92 -8 -6 20 31.30 4.12 -7 -6 20 6.63 2.06 -6 -6 20 29.79 3.92 -6 6 20 30.76 2.63 -5 -6 20 1.72 1.30 -5 6 20 0.71 0.74 -4 -6 20 23.10 3.45 -4 6 20 25.42 2.59 -3 -6 20 5.65 1.81 -3 6 20 5.39 1.26 -2 -6 20 0.84 1.17 -2 6 20 2.74 0.98 -1 -6 20 3.98 1.45 -1 6 20 2.00 0.94 0 -6 20 0.60 1.02 0 6 20 0.21 0.60 1 -6 20 9.41 2.08 1 6 20 8.04 1.54 2 -6 20 5.63 1.62 2 6 20 10.42 1.62 3 -6 20 1.95 1.21 3 6 20 2.45 0.95 4 -6 20 10.54 2.18 -10 -7 20 17.27 3.32 -9 -7 20 1.52 1.46 -8 -7 20 0.90 1.50 -7 -7 20 6.05 2.25 -6 -7 20 1.05 1.54 -6 7 20 -0.02 0.70 -5 -7 20 8.36 2.19 -5 7 20 6.85 1.43 -4 -7 20 2.09 1.57 -4 7 20 1.31 0.83 -3 -7 20 3.66 1.60 -3 7 20 2.87 0.94 -2 -7 20 8.73 2.19 -2 7 20 11.48 1.71 -1 -7 20 0.42 1.11 -1 7 20 1.16 0.79 0 -7 20 10.86 2.33 0 7 20 11.35 1.71 1 -7 20 2.21 1.47 1 7 20 0.73 0.75 2 -7 20 16.64 2.61 2 7 20 17.08 2.09 3 -7 20 4.68 1.65 3 7 20 6.60 1.54 -9 -8 20 9.01 2.50 -8 -8 20 7.68 2.40 -7 -8 20 3.15 1.64 -6 -8 20 17.08 3.09 -5 -8 20 0.22 1.15 -5 8 20 -0.56 0.57 -4 -8 20 10.49 2.54 -4 8 20 17.09 2.08 -3 -8 20 13.71 2.83 -3 8 20 20.49 2.27 -2 -8 20 9.08 2.27 -2 8 20 14.39 1.91 -1 -8 20 4.80 1.91 -1 8 20 5.20 1.19 0 -8 20 2.43 1.42 0 8 20 3.78 1.10 1 -8 20 8.46 2.13 1 8 20 7.79 1.41 2 -8 20 3.90 1.59 2 8 20 6.18 1.35 3 -8 20 2.93 1.57 -8 -9 20 3.86 2.16 -7 -9 20 9.35 2.68 -6 -9 20 0.38 1.37 -5 -9 20 1.57 1.63 -5 9 20 1.34 0.78 -4 -9 20 1.67 1.55 -4 9 20 1.16 0.78 -3 -9 20 10.68 2.63 -3 9 20 16.31 1.97 -2 -9 20 3.33 1.85 -2 9 20 2.41 0.96 -1 -9 20 -1.31 0.99 -1 9 20 1.77 0.82 0 -9 20 15.18 2.80 0 9 20 27.10 2.27 1 -9 20 -0.66 1.10 1 9 20 0.31 0.67 2 -9 20 4.45 1.77 3 -9 20 6.42 2.42 -6 -10 20 18.33 3.42 -5 -10 20 -2.78 1.19 -4 -10 20 4.37 2.04 -4 10 20 5.23 1.22 -3 -10 20 11.09 2.64 -3 10 20 13.99 1.91 -2 -10 20 2.76 1.65 -2 10 20 3.31 1.07 -1 -10 20 10.59 2.54 -1 10 20 13.03 1.76 0 -10 20 0.23 1.26 0 10 20 -0.31 0.63 1 -10 20 36.34 4.27 1 10 20 35.15 3.54 2 -10 20 3.86 1.80 -5 -11 20 14.85 3.80 -4 -11 20 0.32 1.52 -4 11 20 1.03 0.82 -3 -11 20 2.80 1.99 -3 11 20 4.49 1.12 -2 -11 20 10.35 2.70 -2 11 20 11.75 1.67 -1 -11 20 -1.20 1.24 -1 11 20 -0.72 0.53 0 -11 20 13.63 2.84 0 11 20 17.34 2.28 1 -11 20 1.33 1.60 2 -11 20 2.82 1.84 -3 12 20 7.76 1.46 -2 -12 20 5.12 2.61 -2 12 20 6.77 1.34 -1 -12 20 10.85 3.09 -1 12 20 11.70 1.75 0 -12 20 2.37 1.71 1 -12 20 10.64 3.18 -3 13 20 9.74 1.65 -2 13 20 1.60 0.84 -11 0 21 1.06 0.69 -9 0 21 3.29 1.52 -8 0 21 0.63 1.05 -7 0 21 47.10 3.94 -6 0 21 1.72 1.25 -5 0 21 27.83 3.20 -4 0 21 -0.72 0.74 -3 0 21 72.30 4.51 -2 0 21 0.67 0.85 -1 0 21 -0.40 0.75 0 0 21 0.71 0.86 1 0 21 -0.37 0.73 2 0 21 -0.15 0.82 3 0 21 13.29 2.09 4 0 21 -0.42 0.84 -11 -1 21 6.03 1.13 -11 1 21 6.29 1.17 -9 -1 21 37.27 4.22 -8 -1 21 3.10 1.48 -8 1 21 2.60 1.42 -7 -1 21 2.52 1.44 -7 1 21 1.20 1.19 -6 -1 21 -0.59 0.82 -6 1 21 -0.12 0.92 -5 -1 21 2.67 1.32 -5 1 21 2.29 1.22 -4 -1 21 0.61 1.06 -4 1 21 0.98 1.03 -3 -1 21 8.82 1.93 -3 1 21 9.32 1.80 -2 -1 21 -0.52 0.77 -2 1 21 0.77 0.90 -1 -1 21 14.56 2.32 -1 1 21 12.84 2.01 0 -1 21 1.00 0.88 0 1 21 0.50 0.85 1 -1 21 43.91 3.43 1 1 21 41.76 3.25 2 -1 21 1.90 1.06 2 1 21 0.82 0.93 3 -1 21 19.55 2.54 3 1 21 20.02 2.55 4 -1 21 -0.16 0.95 -11 -2 21 0.86 0.64 -11 2 21 -0.60 0.49 -10 -2 21 4.96 2.00 -9 -2 21 10.03 2.52 -8 -2 21 -0.14 0.93 -8 2 21 0.09 0.98 -7 -2 21 31.05 3.71 -7 2 21 36.62 3.76 -6 -2 21 0.38 1.19 -6 2 21 1.06 1.10 -5 -2 21 19.14 2.77 -5 2 21 20.11 2.71 -4 -2 21 0.04 0.95 -4 2 21 -0.35 0.84 -3 -2 21 41.19 3.51 -3 2 21 47.58 3.39 -2 -2 21 0.48 1.07 -2 2 21 0.40 0.75 -1 -2 21 1.38 1.18 -1 2 21 0.45 0.77 0 -2 21 2.07 1.20 0 2 21 1.47 0.92 1 -2 21 0.20 0.93 1 2 21 -0.16 0.66 2 -2 21 0.15 0.80 2 2 21 0.33 0.83 3 -2 21 8.08 1.73 3 2 21 6.33 1.54 4 -2 21 2.84 1.28 -11 -3 21 16.30 1.89 -11 3 21 12.37 2.27 -10 -3 21 1.86 1.41 -9 -3 21 28.02 3.81 -8 -3 21 0.03 1.18 -8 3 21 -0.18 1.01 -7 -3 21 0.14 1.08 -7 3 21 -0.13 0.92 -6 -3 21 -0.24 1.12 -6 3 21 -0.54 0.78 -5 -3 21 4.96 1.75 -5 3 21 0.87 0.98 -4 -3 21 1.17 1.12 -4 3 21 2.29 1.10 -3 -3 21 9.67 2.07 -3 3 21 11.84 1.87 -2 -3 21 1.56 1.15 -2 3 21 0.58 0.74 -1 -3 21 10.78 2.18 -1 3 21 11.23 1.88 0 -3 21 0.23 0.84 0 3 21 -0.90 0.51 1 -3 21 35.83 3.66 1 3 21 33.87 2.83 2 -3 21 0.04 0.90 2 3 21 -0.07 0.67 3 -3 21 27.69 3.14 3 3 21 32.13 2.75 4 -3 21 -0.48 0.87 -10 -4 21 3.22 1.89 -9 -4 21 0.60 1.41 -8 -4 21 0.02 1.17 -7 -4 21 13.42 2.77 -7 4 21 17.35 2.37 -6 -4 21 1.89 1.40 -6 4 21 1.37 0.98 -5 -4 21 8.88 2.24 -5 4 21 13.32 2.18 -4 -4 21 1.62 1.27 -4 4 21 1.34 1.04 -3 -4 21 18.14 2.78 -3 4 21 31.82 2.69 -2 -4 21 1.22 1.19 -2 4 21 2.35 0.98 -1 -4 21 0.88 1.12 -1 4 21 2.16 1.04 0 -4 21 0.45 1.02 0 4 21 1.14 0.82 1 -4 21 3.25 1.36 1 4 21 1.24 0.92 2 -4 21 4.81 1.61 2 4 21 6.30 1.39 3 -4 21 3.86 1.48 4 -4 21 -0.73 0.83 -10 -5 21 1.35 1.65 -9 -5 21 25.17 3.70 -8 -5 21 4.69 1.82 -7 -5 21 2.91 1.74 -7 5 21 2.25 1.17 -6 -5 21 1.39 1.37 -6 5 21 2.19 1.09 -5 -5 21 0.71 1.25 -5 5 21 -0.37 0.71 -4 -5 21 9.57 2.21 -4 5 21 11.04 1.88 -3 -5 21 3.54 1.50 -3 5 21 5.80 1.31 -2 -5 21 1.00 1.32 -2 5 21 -0.21 0.61 -1 -5 21 16.23 2.75 -1 5 21 22.97 2.51 0 -5 21 1.76 1.30 0 5 21 0.47 0.69 1 -5 21 22.14 3.06 1 5 21 24.59 2.55 2 -5 21 0.25 0.92 2 5 21 0.13 0.80 3 -5 21 6.15 1.72 4 -5 21 6.76 2.10 -9 -6 21 1.51 1.54 -8 -6 21 0.29 1.45 -7 -6 21 9.74 2.40 -6 -6 21 0.16 1.33 -6 6 21 -0.88 0.72 -5 -6 21 4.33 1.80 -5 6 21 5.92 1.44 -4 -6 21 -0.55 1.23 -4 6 21 1.11 0.78 -3 -6 21 23.01 3.32 -3 6 21 30.29 2.59 -2 -6 21 11.72 2.46 -2 6 21 14.62 2.00 -1 -6 21 1.89 1.30 -1 6 21 -0.24 0.53 0 -6 21 0.41 1.14 0 6 21 0.40 0.78 1 -6 21 -0.15 0.89 1 6 21 0.98 0.91 2 -6 21 21.44 3.04 3 -6 21 1.61 1.25 -8 -7 21 10.56 2.77 -7 -7 21 2.79 1.81 -6 -7 21 2.06 1.51 -6 7 21 4.16 1.24 -5 -7 21 0.67 1.39 -5 7 21 1.07 0.85 -4 -7 21 16.63 3.10 -4 7 21 14.44 2.08 -3 -7 21 2.56 1.47 -3 7 21 0.85 0.75 -2 -7 21 -0.22 1.10 -2 7 21 1.82 0.83 -1 -7 21 9.48 2.45 -1 7 21 12.68 1.84 0 -7 21 1.53 1.35 0 7 21 2.18 0.91 1 -7 21 35.56 4.06 1 7 21 32.48 2.74 2 -7 21 -0.18 1.12 3 -7 21 15.76 2.82 -7 -8 21 12.27 3.30 -6 -8 21 0.18 1.50 -5 -8 21 14.57 3.02 -5 8 21 15.72 2.16 -4 -8 21 -0.11 1.33 -4 8 21 0.03 0.77 -3 -8 21 6.82 2.28 -3 8 21 12.91 1.88 -2 -8 21 15.99 3.00 -2 8 21 16.44 2.08 -1 -8 21 0.51 1.22 -1 8 21 -0.63 0.64 0 -8 21 -0.07 1.24 0 8 21 1.45 0.81 1 -8 21 -2.06 1.01 2 -8 21 19.03 3.00 3 -8 21 13.10 3.87 -5 -9 21 1.12 1.43 -5 9 21 0.29 0.75 -4 -9 21 18.08 3.41 -4 9 21 22.14 2.46 -3 -9 21 1.84 1.67 -3 9 21 0.54 0.69 -2 -9 21 11.01 2.59 -2 9 21 10.67 1.66 -1 -9 21 11.68 2.72 -1 9 21 13.88 1.90 0 -9 21 3.52 1.77 1 -9 21 12.13 2.63 -4 10 21 0.42 0.75 -3 -10 21 3.76 3.32 -3 10 21 3.83 1.12 -2 -10 21 12.80 3.32 -2 10 21 15.43 2.06 -1 -10 21 4.97 2.41 -1 10 21 5.86 1.55 -4 11 21 27.45 2.41 -3 11 21 10.71 1.75 -2 11 21 1.34 0.93 -3 12 21 8.62 2.38 -9 0 22 0.77 1.31 -8 0 22 27.19 3.47 -7 0 22 0.46 1.01 -6 0 22 4.16 1.65 -5 0 22 -0.32 0.86 -4 0 22 64.03 4.51 -3 0 22 -0.28 0.86 -2 0 22 11.93 2.08 -1 0 22 0.28 0.90 0 0 22 17.88 2.56 1 0 22 0.03 0.93 -9 -1 22 0.31 1.24 -8 -1 22 26.17 3.53 -8 1 22 28.10 3.54 -7 -1 22 1.33 1.19 -7 1 22 1.77 1.25 -6 -1 22 4.24 1.64 -6 1 22 3.90 1.57 -5 -1 22 0.55 1.12 -5 1 22 1.00 1.00 -4 -1 22 -0.60 0.86 -4 1 22 0.56 0.96 -3 -1 22 0.45 0.98 -3 1 22 0.43 1.00 -2 1 22 6.39 1.59 -1 -1 22 2.99 1.33 -1 1 22 1.58 1.08 0 -1 22 11.99 2.09 0 1 22 15.16 2.23 1 -1 22 -0.34 0.79 1 1 22 0.07 0.73 2 -1 22 26.71 3.72 -10 -2 22 1.72 1.53 -9 -2 22 0.75 1.29 -8 -2 22 17.10 3.02 -8 2 22 20.52 2.98 -7 -2 22 -0.84 0.96 -7 2 22 0.20 1.07 -6 -2 22 5.85 2.00 -6 2 22 7.50 1.83 -5 -2 22 -0.59 1.01 -5 2 22 0.33 0.89 -4 -2 22 61.85 4.55 -4 2 22 56.44 4.03 -3 -2 22 0.49 1.12 -3 2 22 -0.58 0.70 -2 -2 22 11.62 2.20 -2 2 22 17.43 2.39 -1 -2 22 2.44 1.25 -1 2 22 4.24 1.42 0 -2 22 3.08 1.35 0 2 22 1.83 1.01 1 -2 22 1.74 1.26 1 2 22 3.43 1.20 2 -2 22 0.62 1.25 -9 -3 22 0.80 1.44 -8 -3 22 10.87 2.50 -7 -3 22 0.73 1.19 -7 3 22 0.34 1.01 -6 -3 22 3.43 1.55 -6 3 22 0.07 0.94 -5 -3 22 0.68 1.25 -5 3 22 0.04 0.82 -4 -3 22 -0.37 1.02 -4 3 22 -0.92 0.74 -3 -3 22 1.37 1.14 -3 3 22 1.89 0.99 -2 -3 22 10.01 2.09 -2 3 22 9.20 1.86 -1 -3 22 1.21 1.08 -1 3 22 1.77 1.09 0 -3 22 10.30 2.19 0 3 22 6.30 1.52 1 -3 22 -0.16 0.91 1 3 22 1.53 0.97 2 -3 22 26.98 4.81 -9 -4 22 7.94 3.43 -8 -4 22 9.69 2.53 -7 -4 22 -0.41 1.29 -7 4 22 -0.74 0.86 -6 -4 22 15.83 2.97 -6 4 22 17.96 2.52 -5 -4 22 1.65 1.43 -5 4 22 0.20 0.88 -4 -4 22 23.64 3.44 -4 4 22 22.22 2.75 -3 -4 22 1.55 1.23 -3 4 22 0.33 0.86 -2 -4 22 15.75 2.79 -2 4 22 15.10 2.25 -1 -4 22 0.91 1.11 -1 4 22 2.95 1.19 0 -4 22 1.60 1.41 0 4 22 0.29 0.77 1 -4 22 -0.14 0.91 -8 -5 22 5.94 3.37 -7 -5 22 0.05 1.39 -7 5 22 -0.30 0.91 -6 -5 22 1.24 1.54 -6 5 22 3.14 1.35 -5 -5 22 0.58 1.32 -5 5 22 0.84 0.82 -4 -5 22 0.98 1.31 -4 5 22 0.53 0.80 -3 -5 22 10.08 2.38 -3 5 22 4.30 1.31 -2 -5 22 13.55 2.66 -2 5 22 14.75 2.12 -1 -5 22 -0.10 1.08 -1 5 22 0.25 0.65 0 -5 22 15.75 2.79 0 5 22 11.59 1.94 1 -5 22 -0.69 0.86 -6 -6 22 5.57 2.02 -6 6 22 6.53 1.58 -5 -6 22 -0.59 1.12 -5 6 22 0.60 0.89 -4 -6 22 4.52 1.78 -4 6 22 5.58 1.45 -3 -6 22 -1.03 1.11 -3 6 22 -0.27 0.72 -2 -6 22 9.16 2.45 -2 6 22 6.81 1.55 -1 -6 22 -0.36 1.10 -1 6 22 0.91 0.89 0 -6 22 0.63 1.21 -6 7 22 0.66 0.83 -5 -7 22 -1.52 1.71 -5 7 22 0.04 0.77 -4 -7 22 -0.29 1.32 -4 7 22 0.30 0.78 -3 -7 22 23.14 3.69 -3 7 22 32.48 2.70 -2 -7 22 1.56 1.63 -2 7 22 2.07 1.01 -1 -7 22 -0.22 1.45 -1 7 22 0.12 0.84 -5 8 22 1.57 1.03 -4 8 22 15.14 2.15 -3 8 22 -0.37 0.60 -2 8 22 2.82 1.13 -5 9 22 5.99 1.47 -4 9 22 -0.67 0.71 -3 9 22 24.23 2.65 -4 10 22 10.66 1.77 -9 0 23 0.07 1.45 -8 0 23 -0.22 1.21 -7 0 23 28.25 3.69 -6 0 23 -0.14 1.07 -5 0 23 17.98 2.88 -4 0 23 0.25 0.95 -3 0 23 38.36 3.94 -2 0 23 0.54 1.01 -8 -1 23 0.14 1.36 -8 1 23 -0.52 0.97 -7 -1 23 5.18 1.89 -7 1 23 9.61 2.14 -6 -1 23 -0.17 1.09 -6 1 23 2.28 1.36 -5 -1 23 6.72 2.01 -5 1 23 9.01 2.12 -4 -1 23 -0.05 1.11 -4 1 23 -0.03 0.96 -3 -1 23 0.60 1.04 -3 1 23 -0.11 0.95 -2 -1 23 0.55 1.08 -2 1 23 0.02 0.79 -8 2 23 -0.68 1.17 -7 -2 23 10.56 2.90 -7 2 23 15.56 2.62 -6 -2 23 0.60 1.38 -6 2 23 -0.33 0.93 -5 -2 23 7.50 1.98 -5 2 23 6.08 1.70 -4 -2 23 2.73 1.51 -4 2 23 2.94 1.29 -3 -2 23 37.27 3.98 -3 2 23 41.98 3.47 -2 -2 23 0.43 1.19 -2 2 23 1.11 0.99 -7 3 23 24.02 3.20 -6 -3 23 -0.66 1.71 -6 3 23 0.65 1.04 -5 -3 23 1.89 1.43 -5 3 23 3.58 1.32 -4 -3 23 0.62 1.10 -4 3 23 0.13 0.84 -3 -3 23 1.27 1.33 -3 3 23 0.04 0.83 -2 3 23 0.71 1.08 -7 4 23 14.56 2.52 -6 4 23 0.52 1.07 -5 4 23 0.89 1.07 -4 4 23 0.19 0.77 -3 4 23 37.29 3.13 -7 5 23 6.45 2.76 -6 5 23 0.13 0.94 -5 5 23 0.82 0.92 -4 5 23 1.26 0.98 -3 5 23 0.14 1.04 -6 6 23 1.63 1.11 -5 6 23 17.01 2.41 -4 6 23 1.84 1.18 -6 7 23 0.31 1.04 -5 7 23 0.36 0.94 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 7675 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 0.45807(2) 0.26183(2) 0.53709(2) 0.01175(6) Uani 1 1 d . . . . . H1 H 0.4143(18) 0.1937(13) 0.4739(13) 0.030(6) Uiso 1 1 d . . . . . Cl1A Cl 0.49583(12) 0.16775(9) 0.63642(10) 0.0188(7) Uani 0.656(10) 1 d . . P A 1 C1A C 0.4279(5) 0.3269(4) 0.4594(4) 0.0259(13) Uani 0.656(10) 1 d . . P A 1 O1A O 0.4083(5) 0.3650(4) 0.4092(4) 0.0351(14) Uani 0.656(10) 1 d . . P A 1 Cl1B Cl 0.4199(2) 0.3521(2) 0.4362(2) 0.0242(12) Uani 0.344(10) 1 d . . P A 2 C1B C 0.4852(8) 0.1936(7) 0.6105(8) 0.017(2) Uani 0.344(10) 1 d . . P A 2 O1B O 0.4978(9) 0.1457(7) 0.6566(7) 0.025(2) Uani 0.344(10) 1 d . . P A 2 C2 C 0.62503(15) 0.25557(11) 0.52828(12) 0.0151(4) Uani 1 1 d . . . . . P1 P 0.27450(4) 0.27860(3) 0.55774(3) 0.01258(11) Uani 1 1 d . . . . . N1 N 0.70972(12) 0.28875(10) 0.57838(10) 0.0182(4) Uani 1 1 d . . . . . C3 C 0.81776(15) 0.28633(13) 0.55536(13) 0.0231(5) Uani 1 1 d . . . . . H3 H 0.8799 0.2694 0.5969 0.028 Uiso 1 1 calc R U . . . H3A H 0.8369 0.3364 0.5373 0.028 Uiso 1 1 calc R U . . . C4 C 0.79345(15) 0.22825(13) 0.49223(13) 0.0231(5) Uani 1 1 d . . . . . H4 H 0.8202 0.2460 0.4482 0.028 Uiso 1 1 calc R U . . . H4A H 0.8286 0.1787 0.5087 0.028 Uiso 1 1 calc R U . . . N2 N 0.66954(12) 0.22364(9) 0.47593(10) 0.0161(4) Uani 1 1 d . . . . . C5 C 0.69997(15) 0.33851(12) 0.63829(12) 0.0181(4) Uani 1 1 d . . . . . C6 C 0.73269(15) 0.31115(12) 0.71185(12) 0.0208(5) Uani 1 1 d . . . . . C7 C 0.73209(17) 0.36197(14) 0.76942(13) 0.0275(5) Uani 1 1 d . . . . . H7 H 0.7537 0.3445 0.8196 0.033 Uiso 1 1 calc R U . . . C8 C 0.70117(17) 0.43722(14) 0.75641(14) 0.0285(5) Uani 1 1 d . . . . . C9 C 0.66987(16) 0.46233(13) 0.68328(14) 0.0274(5) Uani 1 1 d . . . . . H9 H 0.6468 0.5135 0.6738 0.033 Uiso 1 1 calc R U . . . C10 C 0.67127(15) 0.41456(12) 0.62314(12) 0.0214(5) Uani 1 1 d . . . . . C11 C 0.77076(18) 0.23023(13) 0.72782(14) 0.0283(5) Uani 1 1 d . . . . . H11 H 0.7083 0.1958 0.7071 0.042 Uiso 1 1 calc R U . . . H11A H 0.7946 0.2226 0.7820 0.042 Uiso 1 1 calc R U . . . H11B H 0.8341 0.2197 0.7048 0.042 Uiso 1 1 calc R U . . . C12 C 0.7071(2) 0.49165(16) 0.82112(16) 0.0439(7) Uani 1 1 d . . . . . H12 H 0.6889 0.4646 0.8634 0.066 Uiso 1 1 calc R U . . . H12A H 0.6530 0.5329 0.8056 0.066 Uiso 1 1 calc R U . . . H12B H 0.7833 0.5127 0.8362 0.066 Uiso 1 1 calc R U . . . C13 C 0.64937(19) 0.44636(14) 0.54505(13) 0.0325(6) Uani 1 1 d . . . . . H13 H 0.6108 0.4952 0.5436 0.049 Uiso 1 1 calc R U . . . H13A H 0.6020 0.4111 0.5103 0.049 Uiso 1 1 calc R U . . . H13B H 0.7211 0.4534 0.5305 0.049 Uiso 1 1 calc R U . . . C14 C 0.61232(14) 0.17892(11) 0.41305(11) 0.0155(4) Uani 1 1 d . . . . . C15 C 0.58716(15) 0.21229(12) 0.34266(12) 0.0193(4) Uani 1 1 d . . . . . C16 C 0.53969(16) 0.16647(13) 0.28170(12) 0.0241(5) Uani 1 1 d . . . . . H16 H 0.5205 0.1884 0.2332 0.029 Uiso 1 1 calc R U . . . C17 C 0.51957(16) 0.08967(13) 0.28982(13) 0.0240(5) Uani 1 1 d . . . . . C18 C 0.54594(16) 0.05879(12) 0.36114(13) 0.0243(5) Uani 1 1 d . . . . . H18 H 0.5315 0.0066 0.3673 0.029 Uiso 1 1 calc R U . . . C19 C 0.59269(15) 0.10167(12) 0.42371(12) 0.0192(4) Uani 1 1 d . . . . . C20 C 0.61235(18) 0.29423(13) 0.33067(14) 0.0274(5) Uani 1 1 d . . . . . H20 H 0.6918 0.2996 0.3292 0.041 Uiso 1 1 calc R U . . . H20A H 0.5969 0.3247 0.3717 0.041 Uiso 1 1 calc R U . . . H20B H 0.5648 0.3117 0.2832 0.041 Uiso 1 1 calc R U . . . C21 C 0.47380(19) 0.04197(16) 0.22191(14) 0.0378(7) Uani 1 1 d . . . . . H21 H 0.4596 -0.0095 0.2375 0.057 Uiso 1 1 calc R U . . . H21A H 0.5287 0.0402 0.1905 0.057 Uiso 1 1 calc R U . . . H21B H 0.4032 0.0641 0.1935 0.057 Uiso 1 1 calc R U . . . C22 C 0.62148(18) 0.06720(12) 0.50057(13) 0.0263(5) Uani 1 1 d . . . . . H22 H 0.6124 0.0121 0.4966 0.039 Uiso 1 1 calc R U . . . H22A H 0.5711 0.0877 0.5303 0.039 Uiso 1 1 calc R U . . . H22B H 0.6997 0.0794 0.5249 0.039 Uiso 1 1 calc R U . . . C23 C 0.27894(15) 0.34185(11) 0.63854(11) 0.0164(4) Uani 1 1 d . . . . . H23 H 0.1997 0.3504 0.6430 0.020 Uiso 1 1 calc R U . . . C24 C 0.3286(2) 0.41896(13) 0.62437(15) 0.0338(6) Uani 1 1 d . . . . . H24 H 0.4068 0.4119 0.6188 0.041 Uiso 1 1 calc R U . . . H24A H 0.2839 0.4408 0.5772 0.041 Uiso 1 1 calc R U . . . C25 C 0.3282(3) 0.47365(15) 0.68868(17) 0.0502(8) Uani 1 1 d . . . . . H25 H 0.3629 0.5223 0.6791 0.060 Uiso 1 1 calc R U . . . H25A H 0.2496 0.4839 0.6917 0.060 Uiso 1 1 calc R U . . . C26 C 0.3928(2) 0.44086(16) 0.76228(16) 0.0461(8) Uani 1 1 d . . . . . H26 H 0.3881 0.4761 0.8034 0.055 Uiso 1 1 calc R U . . . H26A H 0.4732 0.4355 0.7610 0.055 Uiso 1 1 calc R U . . . C27 C 0.34654(19) 0.36400(15) 0.77757(14) 0.0329(6) Uani 1 1 d . . . . . H27 H 0.2690 0.3702 0.7847 0.039 Uiso 1 1 calc R U . . . H27A H 0.3936 0.3427 0.8242 0.039 Uiso 1 1 calc R U . . . C28 C 0.34518(18) 0.30919(13) 0.71301(12) 0.0271(5) Uani 1 1 d . . . . . H28 H 0.3105 0.2607 0.7231 0.033 Uiso 1 1 calc R U . . . H28A H 0.4235 0.2986 0.7095 0.033 Uiso 1 1 calc R U . . . C29 C 0.20847(14) 0.19095(10) 0.58334(11) 0.0129(4) Uani 1 1 d . . . . . H29 H 0.2566 0.1751 0.6326 0.011(5) Uiso 1 1 calc R . . . . C30 C 0.09004(15) 0.20085(11) 0.59695(12) 0.0159(4) Uani 1 1 d . . . . . H30 H 0.0914 0.2413 0.6345 0.019 Uiso 1 1 calc R U . . . H30A H 0.0379 0.2168 0.5499 0.019 Uiso 1 1 calc R U . . . C31 C 0.04660(16) 0.12752(11) 0.62466(12) 0.0190(4) Uani 1 1 d . . . . . H31 H 0.0946 0.1137 0.6740 0.023 Uiso 1 1 calc R U . . . H31A H -0.0312 0.1352 0.6307 0.023 Uiso 1 1 calc R U . . . C32 C 0.04811(16) 0.06396(11) 0.56931(12) 0.0190(4) Uani 1 1 d . . . . . H32 H -0.0034 0.0766 0.5209 0.023 Uiso 1 1 calc R U . . . H32A H 0.0210 0.0166 0.5881 0.023 Uiso 1 1 calc R U . . . C33 C 0.16689(16) 0.05191(11) 0.55783(13) 0.0216(5) Uani 1 1 d . . . . . H33 H 0.1659 0.0109 0.5209 0.026 Uiso 1 1 calc R U . . . H33A H 0.2173 0.0361 0.6056 0.026 Uiso 1 1 calc R U . . . C34 C 0.21228(16) 0.12443(11) 0.53014(12) 0.0189(4) Uani 1 1 d . . . . . H34 H 0.1668 0.1370 0.4797 0.023 Uiso 1 1 calc R U . . . H34A H 0.2910 0.1161 0.5261 0.023 Uiso 1 1 calc R U . . . C35 C 0.17319(15) 0.32812(11) 0.48105(11) 0.0171(4) Uani 1 1 d . . . . . H35 H 0.2179 0.3701 0.4655 0.020 Uiso 1 1 calc R U . . . C36 C 0.07000(16) 0.36759(13) 0.49931(13) 0.0232(5) Uani 1 1 d . . . . . H36 H 0.0199 0.3292 0.5140 0.028 Uiso 1 1 calc R U . . . H36A H 0.0951 0.4027 0.5419 0.028 Uiso 1 1 calc R U . . . C37 C 0.00477(17) 0.41193(14) 0.43096(13) 0.0301(6) Uani 1 1 d . . . . . H37 H -0.0638 0.4341 0.4426 0.036 Uiso 1 1 calc R U . . . H37A H 0.0522 0.4541 0.4202 0.036 Uiso 1 1 calc R U . . . C38 C -0.02886(17) 0.36202(14) 0.36232(14) 0.0325(6) Uani 1 1 d . . . . . H38 H -0.0673 0.3931 0.3191 0.039 Uiso 1 1 calc R U . . . H38A H -0.0824 0.3228 0.3711 0.039 Uiso 1 1 calc R U . . . C39 C 0.07380(17) 0.32404(14) 0.34443(13) 0.0286(5) Uani 1 1 d . . . . . H39 H 0.1241 0.3631 0.3311 0.034 Uiso 1 1 calc R U . . . H39A H 0.0496 0.2899 0.3010 0.034 Uiso 1 1 calc R U . . . C40 C 0.13773(16) 0.27860(12) 0.41144(12) 0.0226(5) Uani 1 1 d . . . . . H40 H 0.2056 0.2558 0.3993 0.027 Uiso 1 1 calc R U . . . H40A H 0.0893 0.2369 0.4219 0.027 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.00785(8) 0.01270(8) 0.01452(10) -0.00059(6) 0.00220(6) -0.00006(5) Cl1A 0.0144(5) 0.0218(14) 0.0201(15) 0.0035(9) 0.0038(7) 0.0013(7) C1A 0.0165(19) 0.032(4) 0.031(4) 0.002(2) 0.009(2) 0.005(2) O1A 0.029(2) 0.043(3) 0.037(4) 0.018(2) 0.014(2) 0.0094(16) Cl1B 0.0136(12) 0.029(2) 0.032(3) 0.0184(17) 0.0100(16) 0.0054(12) C1B 0.009(3) 0.023(6) 0.021(6) -0.008(4) 0.006(4) -0.004(4) O1B 0.026(3) 0.024(5) 0.023(5) 0.010(3) 0.005(3) 0.001(3) C2 0.0122(9) 0.0152(9) 0.0176(11) 0.0014(8) 0.0028(7) -0.0002(7) P1 0.0091(2) 0.0128(2) 0.0158(3) -0.0014(2) 0.00276(18) 0.00004(17) N1 0.0087(7) 0.0254(9) 0.0206(10) -0.0067(8) 0.0037(6) -0.0009(7) C3 0.0097(9) 0.0325(12) 0.0288(13) -0.0104(10) 0.0077(8) -0.0039(8) C4 0.0109(9) 0.0346(13) 0.0249(13) -0.0060(10) 0.0060(8) -0.0009(8) N2 0.0097(7) 0.0213(9) 0.0177(10) -0.0036(7) 0.0037(6) -0.0007(6) C5 0.0087(8) 0.0245(11) 0.0217(12) -0.0084(9) 0.0043(7) -0.0029(8) C6 0.0137(9) 0.0264(11) 0.0222(12) -0.0028(9) 0.0040(8) -0.0045(8) C7 0.0238(11) 0.0378(13) 0.0208(13) -0.0023(10) 0.0050(9) -0.0093(10) C8 0.0230(11) 0.0333(13) 0.0313(14) -0.0138(11) 0.0103(9) -0.0072(9) C9 0.0184(10) 0.0231(11) 0.0392(15) -0.0091(11) 0.0034(9) 0.0009(9) C10 0.0117(9) 0.0250(11) 0.0263(13) -0.0045(10) 0.0017(8) -0.0009(8) C11 0.0229(11) 0.0293(12) 0.0312(14) 0.0022(10) 0.0035(9) -0.0044(9) C12 0.0457(15) 0.0487(17) 0.0403(17) -0.0255(14) 0.0159(12) -0.0104(13) C13 0.0317(12) 0.0282(12) 0.0333(15) 0.0013(11) -0.0014(10) 0.0058(10) C14 0.0107(8) 0.0203(10) 0.0157(11) -0.0049(8) 0.0036(7) 0.0008(7) C15 0.0128(9) 0.0248(11) 0.0218(12) 0.0015(9) 0.0074(8) 0.0044(8) C16 0.0154(9) 0.0388(13) 0.0174(12) -0.0017(10) 0.0024(8) 0.0065(9) C17 0.0122(9) 0.0343(12) 0.0250(13) -0.0136(10) 0.0030(8) 0.0017(9) C18 0.0171(10) 0.0187(10) 0.0371(14) -0.0081(10) 0.0057(9) -0.0004(8) C19 0.0140(9) 0.0211(10) 0.0230(12) -0.0010(9) 0.0052(8) 0.0044(8) C20 0.0288(11) 0.0276(12) 0.0279(14) 0.0047(10) 0.0110(10) 0.0018(10) C21 0.0236(11) 0.0523(16) 0.0344(15) -0.0234(13) -0.0001(10) 0.0042(11) C22 0.0310(11) 0.0205(11) 0.0285(14) 0.0045(10) 0.0091(10) 0.0036(9) C23 0.0131(9) 0.0162(10) 0.0210(12) -0.0047(8) 0.0060(8) -0.0020(7) C24 0.0480(14) 0.0211(12) 0.0363(15) -0.0094(11) 0.0179(11) -0.0150(11) C25 0.076(2) 0.0244(13) 0.056(2) -0.0207(14) 0.0274(16) -0.0198(14) C26 0.0414(14) 0.0524(18) 0.0484(19) -0.0344(15) 0.0183(13) -0.0224(13) C27 0.0270(11) 0.0460(15) 0.0248(14) -0.0167(12) 0.0043(10) -0.0018(11) C28 0.0263(11) 0.0310(12) 0.0211(13) -0.0086(10) -0.0007(9) 0.0036(9) C29 0.0099(8) 0.0141(9) 0.0145(11) 0.0003(8) 0.0028(7) -0.0013(7) C30 0.0131(9) 0.0140(10) 0.0215(12) -0.0013(8) 0.0057(8) 0.0000(7) C31 0.0174(9) 0.0185(10) 0.0219(12) 0.0012(9) 0.0060(8) -0.0037(8) C32 0.0179(9) 0.0156(10) 0.0227(12) 0.0000(9) 0.0030(8) -0.0040(8) C33 0.0183(9) 0.0141(10) 0.0313(13) -0.0043(9) 0.0035(9) -0.0006(8) C34 0.0158(9) 0.0171(10) 0.0248(12) -0.0059(9) 0.0065(8) -0.0026(8) C35 0.0127(9) 0.0200(10) 0.0192(12) 0.0028(9) 0.0049(8) 0.0013(7) C36 0.0174(9) 0.0258(11) 0.0285(13) 0.0103(10) 0.0100(9) 0.0084(8) C37 0.0185(10) 0.0333(13) 0.0385(15) 0.0180(11) 0.0069(10) 0.0095(9) C38 0.0177(10) 0.0363(14) 0.0383(15) 0.0187(12) -0.0043(10) -0.0005(9) C39 0.0251(11) 0.0349(13) 0.0220(13) 0.0055(10) -0.0027(9) -0.0036(10) C40 0.0165(10) 0.0273(12) 0.0221(13) 0.0027(9) 0.0006(8) 0.0002(8) 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' 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' 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 C1B Ru1 C2 90.4(3) C1A Ru1 C2 89.9(2) C1B Ru1 P1 89.0(3) C1A Ru1 P1 91.0(2) C2 Ru1 P1 173.79(6) C1B Ru1 Cl1B 178.9(4) C2 Ru1 Cl1B 89.74(9) P1 Ru1 Cl1B 90.99(8) C1A Ru1 Cl1A 176.5(2) C2 Ru1 Cl1A 90.09(6) P1 Ru1 Cl1A 89.35(4) C1B Ru1 H1 90.8(9) C1A Ru1 H1 86.2(8) C2 Ru1 H1 94.0(7) P1 Ru1 H1 92.2(7) Cl1B Ru1 H1 88.1(8) Cl1A Ru1 H1 90.3(8) O1A C1A Ru1 177.3(8) O1B C1B Ru1 175.8(12) N2 C2 N1 107.53(16) N2 C2 Ru1 130.21(14) N1 C2 Ru1 122.22(15) C23 P1 C29 103.58(9) C23 P1 C35 102.49(9) C29 P1 C35 109.37(9) C23 P1 Ru1 110.39(6) C29 P1 Ru1 114.64(6) C35 P1 Ru1 115.06(7) C2 N1 C5 127.17(16) C2 N1 C3 112.73(17) C5 N1 C3 118.34(15) N1 C3 C4 101.94(15) N1 C3 H3 111.4 C4 C3 H3 111.4 N1 C3 H3A 111.4 C4 C3 H3A 111.4 H3 C3 H3A 109.2 N2 C4 C3 101.73(16) N2 C4 H4 111.4 C3 C4 H4 111.4 N2 C4 H4A 111.4 C3 C4 H4A 111.4 H4 C4 H4A 109.3 C2 N2 C14 127.44(15) C2 N2 C4 113.45(16) C14 N2 C4 118.62(16) C10 C5 C6 121.6(2) C10 C5 N1 119.72(19) C6 C5 N1 118.22(19) C7 C6 C5 117.5(2) C7 C6 C11 121.2(2) C5 C6 C11 121.3(2) C8 C7 C6 122.4(2) C8 C7 H7 118.8 C6 C7 H7 118.8 C9 C8 C7 118.6(2) C9 C8 C12 120.8(2) C7 C8 C12 120.6(2) C8 C9 C10 121.7(2) C8 C9 H9 119.1 C10 C9 H9 119.1 C9 C10 C5 118.1(2) C9 C10 C13 119.9(2) C5 C10 C13 121.9(2) C6 C11 H11 109.5 C6 C11 H11A 109.5 H11 C11 H11A 109.5 C6 C11 H11B 109.5 H11 C11 H11B 109.5 H11A C11 H11B 109.5 C8 C12 H12 109.5 C8 C12 H12A 109.5 H12 C12 H12A 109.5 C8 C12 H12B 109.5 H12 C12 H12B 109.5 H12A C12 H12B 109.5 C10 C13 H13 109.5 C10 C13 H13A 109.5 H13 C13 H13A 109.5 C10 C13 H13B 109.5 H13 C13 H13B 109.5 H13A C13 H13B 109.5 C15 C14 C19 122.16(19) C15 C14 N2 118.51(18) C19 C14 N2 119.09(18) C14 C15 C16 117.6(2) C14 C15 C20 122.3(2) C16 C15 C20 120.0(2) C17 C16 C15 122.0(2) C17 C16 H16 119.0 C15 C16 H16 119.0 C18 C17 C16 118.4(2) C18 C17 C21 121.7(2) C16 C17 C21 119.8(2) C19 C18 C17 122.1(2) C19 C18 H18 118.9 C17 C18 H18 118.9 C18 C19 C14 117.7(2) C18 C19 C22 121.4(2) C14 C19 C22 120.85(19) C15 C20 H20 109.5 C15 C20 H20A 109.5 H20 C20 H20A 109.5 C15 C20 H20B 109.5 H20 C20 H20B 109.5 H20A C20 H20B 109.5 C17 C21 H21 109.5 C17 C21 H21A 109.5 H21 C21 H21A 109.5 C17 C21 H21B 109.5 H21 C21 H21B 109.5 H21A C21 H21B 109.5 C19 C22 H22 109.5 C19 C22 H22A 109.5 H22 C22 H22A 109.5 C19 C22 H22B 109.5 H22 C22 H22B 109.5 H22A C22 H22B 109.5 C28 C23 C24 109.68(18) C28 C23 P1 113.72(14) C24 C23 P1 109.83(15) C28 C23 H23 107.8 C24 C23 H23 107.8 P1 C23 H23 107.8 C25 C24 C23 111.0(2) C25 C24 H24 109.4 C23 C24 H24 109.4 C25 C24 H24A 109.4 C23 C24 H24A 109.4 H24 C24 H24A 108.0 C26 C25 C24 110.9(2) C26 C25 H25 109.5 C24 C25 H25 109.5 C26 C25 H25A 109.5 C24 C25 H25A 109.5 H25 C25 H25A 108.1 C25 C26 C27 111.5(2) C25 C26 H26 109.3 C27 C26 H26 109.3 C25 C26 H26A 109.3 C27 C26 H26A 109.3 H26 C26 H26A 108.0 C26 C27 C28 111.1(2) C26 C27 H27 109.4 C28 C27 H27 109.4 C26 C27 H27A 109.4 C28 C27 H27A 109.4 H27 C27 H27A 108.0 C27 C28 C23 111.39(19) C27 C28 H28 109.4 C23 C28 H28 109.4 C27 C28 H28A 109.4 C23 C28 H28A 109.4 H28 C28 H28A 108.0 C30 C29 C34 111.01(15) C30 C29 P1 115.28(13) C34 C29 P1 113.49(14) C30 C29 H29 105.3 C34 C29 H29 105.3 P1 C29 H29 105.3 C31 C30 C29 111.67(16) C31 C30 H30 109.3 C29 C30 H30 109.3 C31 C30 H30A 109.3 C29 C30 H30A 109.3 H30 C30 H30A 107.9 C32 C31 C30 110.16(17) C32 C31 H31 109.6 C30 C31 H31 109.6 C32 C31 H31A 109.6 C30 C31 H31A 109.6 H31 C31 H31A 108.1 C31 C32 C33 110.69(16) C31 C32 H32 109.5 C33 C32 H32 109.5 C31 C32 H32A 109.5 C33 C32 H32A 109.5 H32 C32 H32A 108.1 C32 C33 C34 110.93(16) C32 C33 H33 109.5 C34 C33 H33 109.5 C32 C33 H33A 109.5 C34 C33 H33A 109.5 H33 C33 H33A 108.0 C33 C34 C29 111.27(17) C33 C34 H34 109.4 C29 C34 H34 109.4 C33 C34 H34A 109.4 C29 C34 H34A 109.4 H34 C34 H34A 108.0 C40 C35 C36 110.63(16) C40 C35 P1 112.09(14) C36 C35 P1 118.69(15) C40 C35 H35 104.7 C36 C35 H35 104.7 P1 C35 H35 104.7 C37 C36 C35 110.35(18) C37 C36 H36 109.6 C35 C36 H36 109.6 C37 C36 H36A 109.6 C35 C36 H36A 109.6 H36 C36 H36A 108.1 C38 C37 C36 112.00(19) C38 C37 H37 109.2 C36 C37 H37 109.2 C38 C37 H37A 109.2 C36 C37 H37A 109.2 H37 C37 H37A 107.9 C37 C38 C39 110.90(17) C37 C38 H38 109.5 C39 C38 H38 109.5 C37 C38 H38A 109.5 C39 C38 H38A 109.5 H38 C38 H38A 108.0 C38 C39 C40 110.56(19) C38 C39 H39 109.5 C40 C39 H39 109.5 C38 C39 H39A 109.5 C40 C39 H39A 109.5 H39 C39 H39A 108.1 C39 C40 C35 111.68(18) C39 C40 H40 109.3 C35 C40 H40 109.3 C39 C40 H40A 109.3 C35 C40 H40A 109.3 H40 C40 H40A 107.9 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ru1 C1B 1.782(15) Ru1 C1A 1.804(8) Ru1 C2 2.0820(19) Ru1 P1 2.3729(5) Ru1 Cl1B 2.407(3) Ru1 Cl1A 2.4321(17) Ru1 H1 1.67(2) C1A O1A 1.122(14) C1B O1B 1.18(2) C2 N2 1.333(3) C2 N1 1.350(2) P1 C23 1.848(2) P1 C29 1.8537(19) P1 C35 1.8651(19) N1 C5 1.434(3) N1 C3 1.474(2) C3 C4 1.525(3) C3 H3 0.9900 C3 H3A 0.9900 C4 N2 1.474(2) C4 H4 0.9900 C4 H4A 0.9900 N2 C14 1.441(2) C5 C10 1.399(3) C5 C6 1.404(3) C6 C7 1.388(3) C6 C11 1.510(3) C7 C8 1.386(3) C7 H7 0.9500 C8 C9 1.383(3) C8 C12 1.517(3) C9 C10 1.393(3) C9 H9 0.9500 C10 C13 1.506(3) C11 H11 0.9800 C11 H11A 0.9800 C11 H11B 0.9800 C12 H12 0.9800 C12 H12A 0.9800 C12 H12B 0.9800 C13 H13 0.9800 C13 H13A 0.9800 C13 H13B 0.9800 C14 C15 1.390(3) C14 C19 1.406(3) C15 C16 1.395(3) C15 C20 1.505(3) C16 C17 1.392(3) C16 H16 0.9500 C17 C18 1.387(3) C17 C21 1.503(3) C18 C19 1.385(3) C18 H18 0.9500 C19 C22 1.503(3) C20 H20 0.9800 C20 H20A 0.9800 C20 H20B 0.9800 C21 H21 0.9800 C21 H21A 0.9800 C21 H21B 0.9800 C22 H22 0.9800 C22 H22A 0.9800 C22 H22B 0.9800 C23 C28 1.533(3) C23 C24 1.536(3) C23 H23 1.0000 C24 C25 1.527(3) C24 H24 0.9900 C24 H24A 0.9900 C25 C26 1.515(4) C25 H25 0.9900 C25 H25A 0.9900 C26 C27 1.520(4) C26 H26 0.9900 C26 H26A 0.9900 C27 C28 1.528(3) C27 H27 0.9900 C27 H27A 0.9900 C28 H28 0.9900 C28 H28A 0.9900 C29 C30 1.531(2) C29 C34 1.535(3) C29 H29 1.0000 C30 C31 1.529(3) C30 H30 0.9900 C30 H30A 0.9900 C31 C32 1.517(3) C31 H31 0.9900 C31 H31A 0.9900 C32 C33 1.526(3) C32 H32 0.9900 C32 H32A 0.9900 C33 C34 1.527(3) C33 H33 0.9900 C33 H33A 0.9900 C34 H34 0.9900 C34 H34A 0.9900 C35 C40 1.528(3) C35 C36 1.541(3) C35 H35 1.0000 C36 C37 1.538(3) C36 H36 0.9900 C36 H36A 0.9900 C37 C38 1.516(4) C37 H37 0.9900 C37 H37A 0.9900 C38 C39 1.521(3) C38 H38 0.9900 C38 H38A 0.9900 C39 C40 1.525(3) C39 H39 0.9900 C39 H39A 0.9900 C40 H40 0.9900 C40 H40A 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 N2 C2 N1 C5 170.69(19) Ru1 C2 N1 C5 -7.3(3) N2 C2 N1 C3 6.2(2) Ru1 C2 N1 C3 -171.78(15) C2 N1 C3 C4 -14.1(2) C5 N1 C3 C4 179.94(18) N1 C3 C4 N2 15.2(2) N1 C2 N2 C14 176.95(18) Ru1 C2 N2 C14 -5.3(3) N1 C2 N2 C4 5.2(2) Ru1 C2 N2 C4 -177.07(15) C3 C4 N2 C2 -13.5(2) C3 C4 N2 C14 173.97(18) C2 N1 C5 C10 -78.6(3) C3 N1 C5 C10 85.1(2) C2 N1 C5 C6 108.8(2) C3 N1 C5 C6 -87.5(2) C10 C5 C6 C7 2.0(3) N1 C5 C6 C7 174.49(17) C10 C5 C6 C11 -175.99(18) N1 C5 C6 C11 -3.5(3) C5 C6 C7 C8 -0.2(3) C11 C6 C7 C8 177.79(19) C6 C7 C8 C9 0.0(3) C6 C7 C8 C12 -177.1(2) C7 C8 C9 C10 -1.5(3) C12 C8 C9 C10 175.5(2) C8 C9 C10 C5 3.2(3) C8 C9 C10 C13 -173.02(19) C6 C5 C10 C9 -3.5(3) N1 C5 C10 C9 -175.83(17) C6 C5 C10 C13 172.67(18) N1 C5 C10 C13 0.3(3) C2 N2 C14 C15 103.5(2) C4 N2 C14 C15 -85.1(2) C2 N2 C14 C19 -82.0(3) C4 N2 C14 C19 89.4(2) C19 C14 C15 C16 0.8(3) N2 C14 C15 C16 175.12(16) C19 C14 C15 C20 -177.49(18) N2 C14 C15 C20 -3.1(3) C14 C15 C16 C17 -1.2(3) C20 C15 C16 C17 177.14(18) C15 C16 C17 C18 1.2(3) C15 C16 C17 C21 -176.86(18) C16 C17 C18 C19 -0.9(3) C21 C17 C18 C19 177.16(19) C17 C18 C19 C14 0.5(3) C17 C18 C19 C22 -179.59(18) C15 C14 C19 C18 -0.5(3) N2 C14 C19 C18 -174.77(16) C15 C14 C19 C22 179.64(18) N2 C14 C19 C22 5.3(3) C29 P1 C23 C28 58.58(16) C35 P1 C23 C28 172.35(15) Ru1 P1 C23 C28 -64.61(15) C29 P1 C23 C24 -178.10(15) C35 P1 C23 C24 -64.33(16) Ru1 P1 C23 C24 58.71(16) C28 C23 C24 C25 -57.0(3) P1 C23 C24 C25 177.35(18) C23 C24 C25 C26 57.2(3) C24 C25 C26 C27 -56.1(3) C25 C26 C27 C28 55.3(3) C26 C27 C28 C23 -55.7(3) C24 C23 C28 C27 56.3(2) P1 C23 C28 C27 179.68(15) C23 P1 C29 C30 59.57(16) C35 P1 C29 C30 -49.14(17) Ru1 P1 C29 C30 179.92(12) C23 P1 C29 C34 -170.83(13) C35 P1 C29 C34 80.46(15) Ru1 P1 C29 C34 -50.48(14) C34 C29 C30 C31 54.4(2) P1 C29 C30 C31 -174.77(14) C29 C30 C31 C32 -56.8(2) C30 C31 C32 C33 58.3(2) C31 C32 C33 C34 -58.1(2) C32 C33 C34 C29 55.6(2) C30 C29 C34 C33 -53.6(2) P1 C29 C34 C33 174.67(13) C23 P1 C35 C40 -168.77(14) C29 P1 C35 C40 -59.33(16) Ru1 P1 C35 C40 71.39(15) C23 P1 C35 C36 -37.82(17) C29 P1 C35 C36 71.62(17) Ru1 P1 C35 C36 -157.66(13) C40 C35 C36 C37 -54.5(2) P1 C35 C36 C37 173.89(15) C35 C36 C37 C38 55.3(2) C36 C37 C38 C39 -56.4(2) C37 C38 C39 C40 56.6(2) C38 C39 C40 C35 -57.0(2) C36 C35 C40 C39 56.2(2) P1 C35 C40 C39 -168.87(14)