#------------------------------------------------------------------------------ #$Date: 2017-09-09 04:01:39 +0300 (Sat, 09 Sep 2017) $ #$Revision: 200388 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/69/1546979.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_1546979 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 'C46 H70 Cl N2 O P Ru' _chemical_formula_weight 834.53 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 95.7600(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.5268(11) _cell_length_b 14.1611(15) _cell_length_c 15.3518(16) _cell_measurement_reflns_used 9913 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.15 _cell_measurement_theta_min 2.42 _cell_volume 2277.0(4) _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 0.999 _diffrn_measured_fraction_theta_max 0.990 _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 0.0253 _diffrn_reflns_av_unetI/netI 0.0344 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 25455 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.971 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.500 _diffrn_reflns_theta_min 2.245 _exptl_absorpt_coefficient_mu 0.472 _exptl_absorpt_correction_T_max 0.968 _exptl_absorpt_correction_T_min 0.901 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2015/4' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.217 _exptl_crystal_description prism _exptl_crystal_F_000 888 _exptl_crystal_size_max 0.170 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.070 _refine_diff_density_max 0.276 _refine_diff_density_min -0.174 _refine_diff_density_rms 0.041 _refine_ls_abs_structure_details ; Flack x determined using 4443 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.010(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 509 _refine_ls_number_reflns 10139 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.020 _refine_ls_R_factor_all 0.0227 _refine_ls_R_factor_gt 0.0216 _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^)+(0.0237P)^2^+0.0722P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0488 _refine_ls_wR_factor_ref 0.0493 _reflns_Friedel_coverage 0.884 _reflns_Friedel_fraction_full 0.995 _reflns_Friedel_fraction_max 0.950 _reflns_number_gt 9844 _reflns_number_total 10139 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ol7b02477_si_003.cif _cod_data_source_block '[RuHClCO(IPr)(PCy3)]_ymo-5-33' _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_sg_symbol_H-M P2(1) _cod_database_code 1546979 _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 0.924 _shelx_estimated_absorpt_t_max 0.968 _shelx_res_file ; ydkr.res created by SHELXL-2014/7 TITL ydkr_b.res in P2(1) REM Yadorkari-X generated CELL 0.71073 10.5268 14.1611 15.3518 90.0000 95.7600 90.0000 ZERR 2.0 0.0011 0.0015 0.0016 0.0000 0.0010 0.0000 LATT -1 SYMM -X, 1/2+Y, -Z REM SPGR P21 monoclinic SFAC C H N O P Cl Ru UNIT 92 140 4 2 2 2 2 SIZE 0.07 0.09 0.17 TEMP -173.0 L.S. 10 FMAP 2 PLAN -20 ACTA CONF LIST 4 BOND $H MERG 2 OMIT -10.000000 55.000000 OMIT 1 0 0 OMIT 0 1 1 OMIT 0 -1 1 WGHT 0.023700 0.072200 FVAR 0.15607 0.59317 RU1 7 0.469875 0.511608 0.255335 11.00000 0.01189 0.01224 = 0.01307 -0.00289 0.00003 0.00013 H1 2 0.595402 0.540983 0.263572 11.00000 0.06814 PART 1 CL1A 6 0.506507 0.398248 0.376428 21.00000 0.03826 0.01509 = 0.01616 0.00332 0.00419 0.00835 C1A 1 0.442968 0.593836 0.168910 21.00000 0.01664 0.01577 = 0.01153 -0.00286 0.00518 0.00048 O1A 4 0.433556 0.648038 0.110898 21.00000 0.02872 0.02009 = 0.01610 0.00824 0.00508 0.00440 PART 0 C2 1 0.422047 0.611660 0.346160 11.00000 0.01233 0.01424 = 0.01853 -0.00320 -0.00296 -0.00065 P1 5 0.508490 0.395561 0.150255 11.00000 0.01416 0.01714 = 0.01871 -0.00691 0.00135 -0.00033 PART 2 CL1B 6 0.430867 0.629303 0.135911 -21.00000 0.02691 0.02008 = 0.01268 0.00224 0.00289 0.00654 PART 0 N1 3 0.301746 0.635553 0.363348 11.00000 0.01193 0.02074 = 0.02463 -0.01054 -0.00117 0.00149 C3 1 0.303816 0.703060 0.429209 11.00000 0.01613 0.02957 = 0.03852 -0.02220 0.00069 0.00380 AFIX 43 H3 2 0.231833 0.730200 0.452377 11.00000 -1.20000 AFIX 0 C4 1 0.426734 0.722523 0.453756 11.00000 0.01789 0.02716 = 0.03327 -0.01969 0.00117 0.00219 AFIX 43 H4 2 0.458796 0.766326 0.497415 11.00000 -1.20000 AFIX 0 N2 3 0.498440 0.665945 0.402723 11.00000 0.00995 0.01789 = 0.02099 -0.00734 -0.00156 0.00087 C5 1 0.184052 0.593525 0.323976 11.00000 0.01174 0.01730 = 0.01961 -0.00740 -0.00144 0.00161 C6 1 0.136780 0.513744 0.364810 11.00000 0.02157 0.01501 = 0.02111 -0.00304 -0.00467 0.00386 PART 2 C7B 1 0.495823 0.427206 0.337508 -21.00000 0.03237 0.01092 = 0.02369 0.00210 0.00749 0.00054 O1B 4 0.519550 0.369877 0.391865 -21.00000 0.06357 0.02167 = 0.02477 0.01164 0.00450 0.01522 PART 0 C8 1 0.017926 0.479512 0.331502 11.00000 0.02654 0.01663 = 0.02669 0.00146 0.00020 -0.00586 AFIX 43 H8 2 -0.016545 0.425799 0.357790 11.00000 -1.20000 AFIX 0 C9 1 -0.050903 0.522157 0.260924 11.00000 0.02038 0.02228 = 0.02354 -0.00352 -0.00597 -0.00752 AFIX 43 H9 2 -0.132660 0.498440 0.239819 11.00000 -1.20000 AFIX 0 C10 1 -0.001159 0.599155 0.220992 11.00000 0.01714 0.02452 = 0.01611 0.00146 -0.00321 -0.00245 AFIX 43 H10 2 -0.048702 0.626873 0.171638 11.00000 -1.20000 AFIX 0 C11 1 0.117193 0.637275 0.251313 11.00000 0.01560 0.01663 = 0.01835 -0.00373 0.00429 -0.00126 C12 1 0.206377 0.467874 0.445608 11.00000 0.02850 0.02800 = 0.02405 0.00081 -0.00445 0.01117 AFIX 13 H12 2 0.296176 0.491836 0.452829 11.00000 -1.20000 AFIX 0 C13 1 0.141452 0.495345 0.526747 11.00000 0.06286 0.06373 = 0.02055 0.00103 -0.00626 0.03886 AFIX 137 H13 2 0.146736 0.563903 0.535028 11.00000 -1.50000 H13A 2 0.184415 0.463653 0.578296 11.00000 -1.50000 H13B 2 0.051618 0.476076 0.518887 11.00000 -1.50000 AFIX 0 C14 1 0.209660 0.360397 0.435848 11.00000 0.04291 0.02985 = 0.03488 0.00998 0.00044 0.01244 AFIX 137 H14 2 0.263710 0.333128 0.485202 11.00000 -1.50000 H14A 2 0.244506 0.344045 0.380955 11.00000 -1.50000 H14B 2 0.122866 0.335182 0.435137 11.00000 -1.50000 AFIX 0 C15 1 0.166834 0.724527 0.208582 11.00000 0.01901 0.02250 = 0.02344 0.00029 0.00711 -0.00527 AFIX 13 H15 2 0.261651 0.726572 0.222523 11.00000 -1.20000 AFIX 0 C16 1 0.110779 0.814634 0.244586 11.00000 0.04218 0.01853 = 0.04569 0.00229 0.02188 -0.00559 AFIX 137 H16 2 0.018053 0.815212 0.229676 11.00000 -1.50000 H16A 2 0.148502 0.869954 0.218744 11.00000 -1.50000 H16B 2 0.129928 0.816372 0.308369 11.00000 -1.50000 AFIX 0 C17 1 0.137401 0.721873 0.108274 11.00000 0.02624 0.03897 = 0.02549 0.00799 0.00561 -0.00435 AFIX 137 H17 2 0.170200 0.662971 0.085588 11.00000 -1.50000 H17A 2 0.178421 0.775743 0.082417 11.00000 -1.50000 H17B 2 0.044858 0.725217 0.093004 11.00000 -1.50000 AFIX 0 C18 1 0.636172 0.670000 0.409694 11.00000 0.01124 0.01472 = 0.02039 -0.00926 -0.00111 0.00023 C19 1 0.694145 0.725948 0.350183 11.00000 0.01802 0.01932 = 0.01498 -0.00712 -0.00083 0.00065 C20 1 0.826776 0.731901 0.360590 11.00000 0.01944 0.03088 = 0.01883 -0.00063 0.00589 -0.00168 AFIX 43 H20 2 0.869365 0.769186 0.321069 11.00000 -1.20000 AFIX 0 C21 1 0.897280 0.684473 0.427424 11.00000 0.01037 0.02893 = 0.03245 -0.00289 0.00244 0.00193 AFIX 43 H21 2 0.987769 0.689069 0.433255 11.00000 -1.20000 AFIX 0 C22 1 0.837634 0.630663 0.485595 11.00000 0.01375 0.02032 = 0.02703 0.00135 -0.00200 0.00386 AFIX 43 H22 2 0.887724 0.599100 0.531632 11.00000 -1.20000 AFIX 0 C23 1 0.705029 0.621323 0.478568 11.00000 0.01707 0.01192 = 0.02178 -0.00372 0.00024 -0.00023 C24 1 0.616317 0.782489 0.279149 11.00000 0.02503 0.03136 = 0.02162 0.00282 -0.00730 -0.00460 AFIX 13 H24 2 0.532331 0.749941 0.265720 11.00000 -1.20000 AFIX 0 C25 1 0.589922 0.881913 0.312941 11.00000 0.05450 0.02907 = 0.05088 0.00559 -0.02935 0.00344 AFIX 137 H25 2 0.553433 0.877100 0.369044 11.00000 -1.50000 H25A 2 0.529510 0.914461 0.270379 11.00000 -1.50000 H25B 2 0.669975 0.917636 0.320968 11.00000 -1.50000 AFIX 0 C26 1 0.680705 0.787846 0.194446 11.00000 0.04226 0.08271 = 0.02434 0.01476 -0.00609 -0.01252 AFIX 137 H26 2 0.754134 0.830605 0.202624 11.00000 -1.50000 H26A 2 0.619596 0.811616 0.147158 11.00000 -1.50000 H26B 2 0.709698 0.724756 0.179211 11.00000 -1.50000 AFIX 0 C27 1 0.642211 0.563051 0.545017 11.00000 0.02114 0.02098 = 0.03195 0.00383 0.00086 -0.00431 AFIX 13 H27 2 0.552759 0.548882 0.520210 11.00000 -1.20000 AFIX 0 C28 1 0.636380 0.618094 0.630031 11.00000 0.04669 0.03637 = 0.03178 0.00573 0.01389 -0.00568 AFIX 137 H28 2 0.723210 0.633415 0.655139 11.00000 -1.50000 H28A 2 0.594103 0.579611 0.671653 11.00000 -1.50000 H28B 2 0.588084 0.676587 0.617874 11.00000 -1.50000 AFIX 0 C29 1 0.711630 0.468645 0.564690 11.00000 0.03879 0.02175 = 0.04713 0.00995 -0.00277 -0.00191 AFIX 137 H29 2 0.718205 0.434476 0.509812 11.00000 -1.50000 H29A 2 0.663484 0.430502 0.603307 11.00000 -1.50000 H29B 2 0.797408 0.480839 0.593480 11.00000 -1.50000 AFIX 0 C30 1 0.352865 0.346157 0.102764 11.00000 0.01443 0.02353 = 0.02471 -0.01140 0.00251 -0.00344 AFIX 13 H30 2 0.370126 0.289584 0.066789 11.00000 -1.20000 AFIX 0 C31 1 0.276198 0.314267 0.177666 11.00000 0.02006 0.05200 = 0.03352 0.00125 0.00136 -0.00683 AFIX 23 H31 2 0.325047 0.264990 0.212361 11.00000 -1.20000 H31A 2 0.265503 0.368614 0.216833 11.00000 -1.20000 AFIX 0 C32 1 0.145376 0.275429 0.145170 11.00000 0.01998 0.05810 = 0.04649 -0.00274 0.00760 -0.01188 AFIX 23 H32 2 0.098012 0.260295 0.195944 11.00000 -1.20000 H32A 2 0.155725 0.216276 0.112246 11.00000 -1.20000 AFIX 0 C33 1 0.069010 0.345894 0.086411 11.00000 0.01622 0.05847 = 0.03920 -0.02686 0.00080 -0.00249 AFIX 23 H33 2 -0.013024 0.317033 0.062944 11.00000 -1.20000 H33A 2 0.049891 0.402243 0.120966 11.00000 -1.20000 AFIX 0 C34 1 0.143554 0.375283 0.011198 11.00000 0.02306 0.05137 = 0.03871 -0.00907 -0.00778 -0.00513 AFIX 23 H34 2 0.093970 0.423016 -0.025011 11.00000 -1.20000 H34A 2 0.155741 0.319737 -0.026229 11.00000 -1.20000 AFIX 0 C35 1 0.274316 0.416565 0.044280 11.00000 0.02146 0.03809 = 0.03363 -0.00416 -0.00637 -0.00416 AFIX 23 H35 2 0.321265 0.433110 -0.006339 11.00000 -1.20000 H35A 2 0.262163 0.475106 0.077705 11.00000 -1.20000 AFIX 0 C36 1 0.597228 0.289252 0.193803 11.00000 0.01857 0.01548 = 0.02696 -0.00419 0.00258 -0.00076 AFIX 13 H36 2 0.551425 0.268359 0.244458 11.00000 -1.20000 AFIX 0 C37 1 0.732343 0.313612 0.233893 11.00000 0.01975 0.01900 = 0.03608 0.00190 0.00061 0.00010 AFIX 23 H37 2 0.728856 0.368588 0.273418 11.00000 -1.20000 H37A 2 0.785558 0.331086 0.186755 11.00000 -1.20000 AFIX 0 C38 1 0.793359 0.229350 0.285563 11.00000 0.03028 0.02437 = 0.05206 0.00633 -0.00638 0.00378 AFIX 23 H38 2 0.881761 0.245737 0.308752 11.00000 -1.20000 H38A 2 0.744432 0.215562 0.335886 11.00000 -1.20000 AFIX 0 C39 1 0.795301 0.142194 0.227922 11.00000 0.03407 0.02522 = 0.05847 0.00864 0.00700 0.00983 AFIX 23 H39 2 0.852030 0.153647 0.181337 11.00000 -1.20000 H39A 2 0.830172 0.088137 0.263581 11.00000 -1.20000 AFIX 0 C40 1 0.662650 0.117960 0.186548 11.00000 0.03869 0.01656 = 0.05350 -0.00525 0.00903 0.00093 AFIX 23 H40 2 0.608741 0.099315 0.232939 11.00000 -1.20000 H40A 2 0.667882 0.063433 0.146709 11.00000 -1.20000 AFIX 0 C41 1 0.600377 0.201123 0.135161 11.00000 0.03424 0.02077 = 0.04277 -0.01442 -0.00117 0.00500 AFIX 23 H41 2 0.512195 0.183944 0.112117 11.00000 -1.20000 H41A 2 0.648897 0.215470 0.084763 11.00000 -1.20000 AFIX 0 C42 1 0.579962 0.444095 0.054759 11.00000 0.01510 0.02214 = 0.01820 -0.00637 0.00081 0.00162 AFIX 13 H42 2 0.516343 0.491212 0.028696 11.00000 -1.20000 AFIX 0 C43 1 0.703125 0.501664 0.078918 11.00000 0.01640 0.02376 = 0.01626 -0.00215 -0.00015 -0.00290 AFIX 23 H43 2 0.690318 0.544905 0.127950 11.00000 -1.20000 H43A 2 0.774026 0.458237 0.098429 11.00000 -1.20000 AFIX 0 C44 1 0.738018 0.558686 0.000665 11.00000 0.02997 0.02649 = 0.02052 0.00046 0.00209 -0.00126 AFIX 23 H44 2 0.819094 0.592759 0.016793 11.00000 -1.20000 H44A 2 0.670655 0.606182 -0.015238 11.00000 -1.20000 AFIX 0 C45 1 0.752732 0.495286 -0.078119 11.00000 0.02882 0.03707 = 0.01958 -0.00048 0.00507 0.00197 AFIX 23 H45 2 0.828646 0.454441 -0.065361 11.00000 -1.20000 H45A 2 0.766597 0.534976 -0.129403 11.00000 -1.20000 AFIX 0 C46 1 0.634150 0.433180 -0.100186 11.00000 0.02517 0.04604 = 0.01698 -0.00962 0.00057 0.00480 AFIX 23 H46 2 0.560771 0.473629 -0.121368 11.00000 -1.20000 H46A 2 0.650102 0.388898 -0.147788 11.00000 -1.20000 AFIX 0 C47 1 0.601013 0.376917 -0.020221 11.00000 0.01876 0.03446 = 0.02290 -0.01357 0.00173 -0.00217 AFIX 23 H47 2 0.522686 0.339377 -0.035809 11.00000 -1.20000 H47A 2 0.671412 0.332742 -0.001544 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM ydkr_b.res in P2(1) REM R1 = 0.0216 for 9844 Fo > 4sig(Fo) and 0.0227 for all 10139 data REM 509 parameters refined using 1 restraints END WGHT 0.0238 0.0724 REM Highest difference peak 0.276, deepest hole -0.174, 1-sigma level 0.041 Q1 1 0.4023 0.5597 0.2330 11.00000 0.05 0.28 Q2 1 0.3947 0.5119 0.2831 11.00000 0.05 0.27 Q3 1 0.4151 0.4564 0.2324 11.00000 0.05 0.25 Q4 1 0.4310 0.5836 0.3028 11.00000 0.05 0.25 Q5 1 0.4286 0.5600 0.3141 11.00000 0.05 0.25 Q6 1 0.5003 0.4368 0.2044 11.00000 0.05 0.24 Q7 1 0.3799 0.5464 0.2526 11.00000 0.05 0.24 Q8 1 0.5563 0.5112 0.2317 11.00000 0.05 0.24 Q9 1 0.5256 0.4607 0.2712 11.00000 0.05 0.23 Q10 1 0.7243 0.5187 0.0343 11.00000 0.05 0.23 Q11 1 0.4571 0.5164 0.1917 11.00000 0.05 0.23 Q12 1 0.5348 0.5604 0.2810 11.00000 0.05 0.22 Q13 1 0.6348 0.1576 0.1585 11.00000 0.05 0.21 Q14 1 0.5022 0.5161 0.3166 11.00000 0.05 0.20 Q15 1 0.6844 0.5952 0.5117 11.00000 0.05 0.20 Q16 1 0.1385 0.7747 0.2213 11.00000 0.05 0.20 Q17 1 0.1548 0.6185 0.2847 11.00000 0.05 0.20 Q18 1 0.5731 0.3402 0.1708 11.00000 0.05 0.20 Q19 1 0.7542 0.5091 -0.0288 11.00000 0.05 0.20 Q20 1 0.1633 0.5067 0.4060 11.00000 0.05 0.19 ; _shelx_res_checksum 94117 _shelx_hkl_file ; -1 0 0 579.42 17.10 -1 0 0 567.75 16.40 -2 0 0 19.49 0.66 -2 0 0 20.25 0.66 2 0 0 19.46 0.66 2 0 0 19.72 0.59 -3 0 0 228.70 6.26 -3 0 0 245.97 6.26 3 0 0 226.75 6.26 3 0 0 233.25 6.14 -4 0 0 26.92 1.01 -4 0 0 28.11 1.01 4 0 0 27.86 1.02 4 0 0 30.12 0.89 -5 0 0 81.97 2.52 -5 0 0 82.54 2.50 5 0 0 82.44 2.52 5 0 0 83.81 2.33 6 0 0 82.19 2.30 -6 0 0 79.46 2.50 -6 0 0 77.72 2.51 6 0 0 80.49 2.53 -7 0 0 3.40 0.42 -7 0 0 3.52 0.46 7 0 0 2.88 0.25 7 0 0 2.34 0.37 -8 0 0 9.51 0.69 8 0 0 9.39 0.69 -8 0 0 9.18 0.67 -9 0 0 13.54 0.86 9 0 0 13.42 0.89 -9 0 0 12.23 0.84 -10 0 0 4.85 0.64 10 0 0 4.60 0.62 -11 0 0 0.24 0.27 11 0 0 0.24 0.30 -12 0 0 2.04 0.48 12 0 0 1.71 0.48 -13 0 0 0.17 0.35 13 0 0 0.21 0.40 1 -1 0 23.60 0.70 -1 -1 0 22.13 0.72 -1 -1 0 23.02 0.69 -1 1 0 22.46 0.69 -1 1 0 23.43 0.71 1 1 0 24.73 0.69 2 -1 0 26.11 0.85 -2 -1 0 26.99 0.88 -2 -1 0 27.83 0.93 -2 1 0 29.00 0.91 -2 1 0 27.48 0.83 -2 1 0 28.79 0.89 2 1 0 29.27 0.89 -3 -1 0 93.14 2.67 3 -1 0 95.70 2.57 -3 -1 0 90.78 2.47 -3 -1 0 91.99 2.63 -3 1 0 91.50 2.63 -3 1 0 94.32 2.57 -3 1 0 93.08 2.65 3 1 0 92.22 2.62 4 -1 0 272.46 7.22 -4 -1 0 269.94 7.36 -4 -1 0 261.60 7.32 -4 1 0 275.21 7.33 4 1 0 277.76 7.13 -4 1 0 272.03 7.35 4 1 0 268.51 7.31 -4 1 0 277.24 7.26 5 -1 0 63.72 2.06 -5 -1 0 58.95 2.04 5 -1 0 63.61 1.89 -5 -1 0 61.44 2.03 -5 1 0 65.90 1.98 5 1 0 68.37 1.82 -5 1 0 62.89 2.03 5 1 0 70.07 2.06 -6 -1 0 69.79 2.39 -6 -1 0 72.73 2.37 6 -1 0 74.91 2.20 6 -1 0 76.00 2.42 6 1 0 77.04 2.38 -6 1 0 75.11 2.39 6 1 0 74.83 2.10 -6 1 0 75.38 2.31 -7 -1 0 71.48 2.37 7 -1 0 73.24 2.41 7 -1 0 71.98 2.15 -7 -1 0 70.98 2.39 7 1 0 67.65 2.34 -7 1 0 72.28 2.30 -7 1 0 70.02 2.36 8 -1 0 31.59 1.42 -8 -1 0 35.72 1.45 -8 -1 0 34.27 1.46 -8 1 0 34.66 1.38 8 1 0 32.91 1.42 -8 1 0 34.45 1.43 9 -1 0 16.79 1.02 -9 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-1 -3 0 98.53 2.86 1 -3 0 102.36 2.84 1 3 0 102.28 2.79 -1 3 0 102.35 2.78 -1 3 0 101.18 2.82 1 3 0 103.27 2.78 2 -3 0 40.36 1.29 -2 -3 0 40.18 1.36 -2 -3 0 40.64 1.18 -2 3 0 41.59 1.31 -2 3 0 42.00 1.27 2 3 0 44.82 1.27 2 3 0 42.90 1.28 3 -3 0 64.14 1.92 -3 -3 0 63.13 1.92 3 -3 0 65.73 1.75 -3 -3 0 62.25 2.02 -3 -3 0 64.59 1.75 -3 3 0 66.10 1.92 3 3 0 63.15 1.90 -3 3 0 67.09 1.98 4 -3 0 54.23 1.72 -4 -3 0 54.82 1.51 -4 -3 0 55.91 1.87 -4 -3 0 54.29 1.75 -4 3 0 53.70 1.74 -4 3 0 55.95 1.81 -4 3 0 57.33 1.58 4 3 0 57.82 1.74 -5 -3 0 12.73 0.41 -5 -3 0 12.81 0.65 5 -3 0 12.85 0.60 -5 -3 0 11.92 0.72 5 3 0 11.77 0.61 -5 3 0 11.42 0.49 -5 3 0 12.08 0.63 -5 3 0 11.69 0.66 6 -3 0 58.13 1.88 -6 -3 0 53.42 2.04 -6 -3 0 57.95 1.98 -6 3 0 60.67 1.79 -6 3 0 58.58 2.02 6 3 0 59.40 1.95 -6 3 0 60.88 1.99 -7 -3 0 53.52 1.90 7 -3 0 50.09 1.74 -7 -3 0 49.84 1.97 7 3 0 55.11 1.87 -7 3 0 53.16 1.89 -8 -3 0 66.54 2.42 8 -3 0 63.72 2.12 8 -3 0 64.39 2.37 -8 -3 0 66.38 2.32 -8 3 0 63.51 2.29 8 3 0 67.38 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69.56 2.09 4 1 4 74.68 2.00 -4 1 -4 74.77 2.26 4 1 4 71.86 2.27 -4 1 -4 75.00 2.17 -5 -1 -4 9.90 0.59 5 -1 4 9.49 0.47 -5 -1 -4 9.39 0.60 5 -1 4 9.47 0.61 5 1 4 10.32 0.40 -5 1 -4 10.64 0.56 -5 1 -4 10.22 0.60 5 1 4 9.54 0.62 -6 -1 -4 32.37 1.32 6 -1 4 33.21 1.36 -6 -1 -4 32.49 1.31 6 -1 4 33.39 1.11 -6 1 -4 31.87 1.22 6 1 4 30.97 1.32 -6 1 -4 30.85 1.30 7 -1 4 76.04 2.61 -7 -1 -4 76.39 2.57 -7 -1 -4 75.29 2.56 7 1 4 79.04 2.63 -7 1 -4 75.50 2.59 -7 1 -4 75.97 2.46 8 -1 4 125.72 4.08 -8 -1 -4 130.67 4.06 -8 -1 -4 131.85 4.05 8 1 4 127.49 4.07 -8 1 -4 129.65 4.07 9 -1 4 60.42 2.33 -9 -1 -4 60.44 2.28 -9 1 -4 59.49 2.30 9 1 4 57.19 2.28 -10 -1 -4 54.04 2.20 10 -1 4 52.41 2.23 10 1 4 55.04 2.24 -10 1 -4 53.88 2.21 11 -1 4 47.14 2.13 -11 -1 -4 43.29 2.00 11 1 4 44.41 2.06 -11 1 -4 47.77 2.08 12 -1 4 25.42 1.52 -12 -1 -4 23.23 1.43 -12 1 -4 23.22 1.46 12 1 4 22.59 1.43 13 -2 -4 18.80 1.29 -13 2 4 17.99 1.22 12 -2 -4 14.38 1.09 -12 2 4 14.48 1.04 -11 -2 4 5.37 0.77 11 -2 -4 5.44 0.72 -11 -2 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2.33 0.53 3 3 -17 2.25 0.59 2 -3 -17 6.48 0.89 -2 -3 17 8.39 0.96 -2 3 17 7.65 0.90 2 3 -17 8.49 1.01 -1 -3 17 30.95 1.65 1 -3 -17 29.95 1.74 1 3 -17 30.92 1.68 -1 3 17 33.73 1.65 0 -3 17 15.98 1.13 0 -3 -17 17.31 1.26 0 3 17 16.52 1.11 0 3 -17 16.06 1.17 -1 -3 -17 19.70 1.37 1 -3 17 20.02 1.26 -1 3 -17 20.00 1.30 1 3 17 20.74 1.22 2 -3 17 31.47 1.63 -2 -3 -17 31.07 1.79 3 -3 17 12.81 0.99 -3 -3 -17 12.95 1.16 -4 -3 -17 20.91 1.47 4 3 17 21.29 1.31 -5 -3 -17 20.94 1.51 5 3 17 23.04 1.42 6 3 17 14.06 1.45 -7 -4 17 2.26 0.57 7 -4 -17 3.21 0.68 -6 -4 17 7.04 0.93 6 -4 -17 6.17 0.90 -6 4 17 5.52 0.81 6 4 -17 6.12 0.94 5 -4 -17 8.12 1.03 -5 -4 17 8.27 0.96 5 4 -17 7.08 0.94 -5 4 17 6.71 0.87 4 -4 -17 9.46 1.12 -4 -4 17 8.99 1.00 -4 4 17 7.74 0.92 4 4 -17 7.41 0.97 3 -4 -17 0.38 0.39 -3 -4 17 1.27 0.48 3 4 -17 0.78 0.45 -3 4 17 1.95 0.53 -2 -4 17 4.67 0.76 2 -4 -17 4.95 0.83 -2 4 17 6.29 0.81 2 4 -17 5.09 0.80 1 -4 -17 0.98 0.50 -1 -4 17 1.35 0.47 -1 4 17 2.42 0.52 1 4 -17 1.28 0.47 0 -4 -17 0.99 0.46 0 -4 17 1.08 0.45 0 4 17 0.97 0.37 0 4 -17 1.96 0.52 -1 -4 -17 1.09 0.49 1 -4 17 1.39 0.44 2 -4 17 0.83 0.41 -2 -4 -17 1.34 0.51 -3 -4 -17 3.30 0.74 3 -4 17 1.78 0.50 3 4 17 2.61 0.59 -4 -4 -17 7.49 1.00 4 4 17 6.52 0.85 -5 -4 -17 7.19 1.02 5 4 17 7.15 0.90 -6 -4 -17 7.27 1.16 -7 -5 17 4.16 0.87 7 -5 -17 3.09 0.71 6 -5 -17 0.95 0.48 -6 -5 17 0.18 0.39 6 5 -17 1.05 0.50 -6 5 17 1.08 0.49 -5 -5 17 0.04 0.33 5 -5 -17 0.49 0.46 -5 5 17 0.03 0.32 5 5 -17 -0.46 0.32 4 -5 -17 2.79 0.68 -4 -5 17 3.33 0.67 -4 5 17 3.28 0.63 4 5 -17 3.73 0.73 -3 -5 17 2.69 0.66 3 -5 -17 2.94 0.67 -3 5 17 3.42 0.62 3 5 -17 3.16 0.66 2 -5 -17 4.04 0.74 -2 -5 17 4.61 0.75 -2 5 17 4.41 0.70 2 5 -17 4.82 0.75 -1 -5 17 7.20 0.88 1 -5 -17 7.85 1.00 -1 5 17 8.73 0.92 1 5 -17 8.60 0.97 0 -5 17 10.75 0.95 0 -5 -17 11.48 1.06 0 5 17 10.63 0.90 -1 -5 -17 16.09 1.27 1 -5 17 17.06 1.20 1 5 17 15.88 1.21 -2 -5 -17 26.71 1.68 2 -5 17 28.15 1.56 2 5 17 26.66 1.49 3 -5 17 17.89 1.22 -3 -5 -17 16.48 1.34 3 5 17 15.17 1.15 -4 -5 -17 20.61 1.51 4 -5 17 20.00 1.31 4 5 17 19.89 1.30 -5 -5 -17 8.76 1.29 5 5 17 9.44 1.06 -6 -6 17 6.97 0.90 6 -6 -17 5.59 0.90 6 6 -17 7.86 1.04 5 -6 -17 11.64 1.14 -5 -6 17 13.39 1.17 5 6 -17 12.69 1.17 -5 6 17 15.73 1.19 4 -6 -17 20.17 1.46 -4 -6 17 22.05 1.46 -4 6 17 21.84 1.39 4 6 -17 20.19 1.41 3 -6 -17 4.76 0.82 -3 -6 17 5.10 0.78 3 6 -17 5.71 0.84 -3 6 17 5.42 0.79 2 -6 -17 10.66 1.06 -2 -6 17 13.11 1.07 -2 6 17 14.73 1.08 2 6 -17 12.74 1.08 1 -6 -17 11.90 1.11 -1 -6 17 11.62 1.04 1 6 -17 11.13 1.00 -1 6 17 9.54 0.88 0 -6 17 7.21 0.89 0 -6 -17 6.02 0.93 0 6 17 7.38 0.86 0 6 17 6.81 0.83 -1 -6 -17 4.89 0.85 1 -6 17 5.78 0.83 1 6 17 5.57 0.75 -2 -6 -17 3.93 0.80 2 -6 17 4.97 0.75 2 6 17 4.90 0.74 -2 6 -17 5.23 0.87 -3 -6 -17 4.16 0.81 3 -6 17 4.30 0.71 3 6 17 3.76 0.67 -3 6 -17 5.27 0.75 4 -6 17 2.61 0.59 -4 -6 -17 1.06 0.57 4 6 17 2.75 0.61 -4 6 -17 2.01 0.52 -5 6 -17 3.32 0.66 6 -7 -17 0.10 0.44 -5 -7 17 1.80 0.57 5 -7 -17 1.81 0.59 5 7 -17 0.58 0.48 -5 7 17 1.32 0.50 4 -7 -17 2.44 0.66 -4 -7 17 1.10 0.49 4 7 -17 1.66 0.55 -4 7 17 1.98 0.55 -3 -7 17 2.91 0.65 3 -7 -17 4.28 0.78 3 7 -17 3.47 0.69 -3 7 17 2.91 0.59 -2 -7 17 3.04 0.67 2 -7 -17 2.71 0.68 2 7 -17 3.07 0.64 -2 7 17 2.43 0.55 1 -7 -17 9.48 1.11 -1 -7 17 7.92 0.95 -1 7 17 6.62 0.84 -1 7 17 7.00 0.84 0 -7 17 20.10 1.33 0 -7 -17 15.76 1.33 0 7 -17 17.57 1.15 0 7 17 20.21 1.27 -1 -7 -17 0.99 0.53 1 -7 17 1.30 0.50 1 7 17 0.63 0.40 -1 7 -17 0.80 0.38 2 -7 17 21.52 1.41 -2 7 -17 19.07 1.25 2 7 17 21.24 1.36 3 -7 17 23.59 1.49 3 7 17 24.23 1.49 -3 7 -17 23.71 1.43 4 -7 17 14.86 1.17 -4 7 -17 13.93 1.13 5 8 -17 17.49 1.36 -4 -8 17 32.02 2.08 4 -8 -17 34.00 1.89 -4 8 17 33.20 1.79 4 8 -17 28.88 1.74 -3 -8 17 35.61 1.87 3 -8 -17 30.53 1.83 3 8 -17 32.84 2.06 -3 8 17 34.06 1.78 3 8 -17 30.47 1.74 2 -8 -17 24.30 1.64 -2 -8 17 26.36 1.62 2 8 -17 25.46 1.40 -2 8 17 24.60 1.47 -2 8 17 25.48 1.49 -1 -8 17 32.53 1.77 1 -8 -17 30.25 1.83 -1 8 17 29.85 1.60 -1 8 17 30.92 1.66 1 8 -17 29.62 1.55 0 -8 17 16.78 1.24 0 -8 -17 13.45 1.23 0 8 -17 15.48 1.10 0 8 17 15.29 1.15 1 -8 17 7.73 0.98 -1 -8 -17 5.89 1.07 1 8 17 7.57 0.94 -1 8 -17 6.92 0.86 2 -8 17 6.27 0.88 -2 8 -17 5.94 0.80 2 8 17 7.36 0.95 -3 8 -17 0.35 0.34 4 9 -17 0.73 0.48 4 9 -17 0.77 0.38 -3 9 17 6.79 0.88 -3 9 17 7.81 0.97 3 9 -17 7.36 0.84 -2 9 17 6.81 0.86 2 9 -17 8.27 0.91 -2 9 17 6.60 0.87 -1 9 17 15.83 1.20 1 9 -17 17.47 1.19 0 9 -17 25.32 1.44 0 9 17 23.64 1.50 1 9 17 11.85 1.06 -1 9 -17 10.47 0.94 -2 9 -17 15.59 1.32 -3 10 17 12.01 1.34 -2 10 17 14.56 1.33 -2 10 17 15.27 1.17 2 10 -17 15.14 1.30 1 10 -17 12.20 1.31 -1 10 17 12.22 1.74 6 0 -18 0.33 0.47 -6 0 18 0.22 0.41 -5 0 18 14.52 1.21 5 0 -18 14.11 1.23 4 0 -18 0.02 0.35 -4 0 18 0.08 0.35 3 0 -18 9.67 1.10 -3 0 18 9.27 1.02 2 0 -18 2.15 0.62 -2 0 18 2.25 0.56 -1 0 18 5.41 0.78 1 0 -18 4.01 0.75 0 0 -18 21.37 1.44 0 0 18 21.19 1.33 1 0 18 25.31 1.44 -1 0 -18 24.11 1.52 2 0 18 11.30 1.19 -2 0 -18 13.85 1.15 -3 0 -18 4.20 0.77 -6 -1 18 35.48 1.96 6 -1 -18 36.24 2.09 6 1 -18 35.08 2.04 -6 1 18 36.90 2.01 -5 -1 18 23.87 1.53 5 -1 -18 22.70 1.56 5 1 -18 22.69 1.57 -5 1 18 23.41 1.51 4 -1 -18 31.31 1.81 -4 -1 18 29.91 1.73 -4 1 18 32.13 1.75 4 1 -18 31.12 1.83 3 -1 -18 39.97 2.12 -3 -1 18 42.83 2.06 3 1 -18 40.40 2.10 -3 1 18 42.14 2.04 -2 -1 18 21.21 1.36 2 -1 -18 20.97 1.46 2 1 -18 20.75 1.42 -2 1 18 18.86 1.29 -1 -1 18 16.14 1.15 1 -1 -18 14.71 1.23 1 1 -18 14.58 1.17 -1 1 18 15.62 1.14 0 -1 -18 17.13 1.31 0 -1 18 19.54 1.26 0 1 -18 18.17 1.31 0 1 18 18.29 1.23 1 -1 18 9.21 0.97 -1 -1 -18 7.95 0.99 -1 1 -18 9.64 1.07 1 1 18 8.22 0.90 2 -1 18 13.22 1.03 -2 -1 -18 11.64 1.10 -2 1 -18 12.06 1.08 -3 -1 -18 1.36 0.49 6 -2 -18 1.28 0.66 -6 -2 18 1.66 0.63 -6 2 18 1.44 0.78 6 2 -18 1.21 0.64 5 -2 -18 0.97 0.51 -5 -2 18 1.52 0.52 5 2 -18 1.47 0.54 -5 2 18 1.15 0.51 -4 -2 18 2.27 0.62 4 -2 -18 2.95 0.69 -4 2 18 1.99 0.58 4 2 -18 1.98 0.60 3 -2 -18 3.64 0.74 -3 -2 18 4.06 0.70 -3 2 18 4.38 0.74 3 2 -18 3.63 0.72 2 -2 -18 4.60 0.80 -2 -2 18 4.50 0.74 -2 2 18 4.15 0.69 2 2 -18 4.41 0.75 -1 -2 18 12.31 1.06 1 -2 -18 13.47 1.16 -1 2 18 13.37 1.05 1 2 -18 15.02 1.19 0 -2 18 10.41 1.05 0 -2 -18 8.99 1.07 0 2 -18 10.30 1.01 0 2 18 9.55 1.01 1 -2 18 10.75 0.97 -1 -2 -18 9.52 1.11 -1 2 -18 11.12 1.02 1 2 18 8.85 0.95 -2 -2 -18 12.92 1.16 2 -2 18 16.52 1.16 -3 -2 -18 21.53 1.51 -4 -2 -18 10.62 1.05 -5 -3 18 4.93 0.83 5 -3 -18 4.23 0.79 -5 3 18 3.16 0.65 5 3 -18 3.04 0.70 4 -3 -18 22.88 1.53 -4 -3 18 21.00 1.42 -4 3 18 23.38 1.45 4 3 -18 22.01 1.52 -3 -3 18 15.86 1.23 3 -3 -18 19.45 1.43 -3 3 18 17.63 1.26 3 3 -18 17.25 1.33 -2 -3 18 18.95 1.32 2 -3 -18 19.79 1.41 2 3 -18 17.61 1.31 -2 3 18 18.85 1.26 1 -3 -18 11.19 1.07 -1 -3 18 12.03 1.05 1 3 -18 11.49 1.02 -1 3 18 12.69 1.02 0 -3 -18 3.88 0.79 0 -3 18 4.51 0.73 0 3 -18 3.95 0.71 0 3 18 4.68 0.72 1 -3 18 8.06 0.95 -1 -3 -18 7.03 0.99 -1 3 -18 7.09 0.99 -2 -3 -18 2.02 0.59 2 -3 18 1.94 0.51 -3 -3 -18 3.25 0.71 3 -3 18 2.82 0.62 -4 -3 -18 4.47 0.82 -5 -3 -18 2.83 0.79 5 -4 -18 0.45 0.49 -5 -4 18 -0.06 0.38 -5 4 18 0.35 0.38 5 4 -18 0.42 0.46 4 -4 -18 0.48 0.47 -4 -4 18 0.79 0.40 4 4 -18 0.82 0.51 -4 4 18 0.60 0.42 3 -4 -18 2.16 0.63 -3 -4 18 1.77 0.52 -3 4 18 2.86 0.63 3 4 -18 2.80 0.68 2 -4 -18 3.25 0.71 -2 -4 18 5.81 0.87 -2 4 18 4.64 0.76 2 4 -18 6.24 0.90 -1 -4 18 4.35 0.74 1 -4 -18 2.87 0.69 -1 4 18 3.56 0.64 1 4 -18 3.99 0.73 0 -4 -18 9.75 1.13 0 -4 18 12.45 1.06 0 4 18 11.98 0.99 0 4 -18 11.10 1.02 1 -4 18 11.97 1.05 -1 -4 -18 11.71 1.12 -2 -4 -18 9.23 1.12 2 -4 18 11.22 1.00 -3 -4 -18 26.66 1.72 3 -4 18 25.27 1.50 -4 -4 -18 23.74 1.90 5 5 -18 2.07 0.60 4 -5 -18 1.31 0.53 -4 -5 18 1.53 0.54 -4 5 18 1.34 0.51 4 5 -18 0.79 0.48 3 -5 -18 5.19 0.89 -3 -5 18 5.36 0.82 3 5 -18 4.95 0.83 -3 5 18 5.66 0.85 2 -5 -18 9.56 1.16 -2 -5 18 8.93 1.04 -2 5 18 7.97 0.93 2 5 -18 9.57 1.08 1 -5 -18 1.11 0.50 -1 -5 18 1.81 0.55 -1 5 18 1.89 0.49 1 5 -18 2.24 0.58 0 -5 -18 2.33 0.64 0 -5 18 3.06 0.65 0 5 18 3.28 0.60 1 -5 18 3.22 0.65 -1 -5 -18 2.66 0.70 -2 -5 -18 1.62 0.59 2 -5 18 1.71 0.51 3 -5 18 1.17 0.46 3 5 18 1.71 0.58 4 5 18 9.51 1.06 4 -6 -18 -0.05 0.61 -4 6 18 0.36 0.42 4 6 -18 -0.04 0.35 3 -6 -18 2.67 0.67 -3 -6 18 3.95 0.76 3 6 -18 2.19 0.61 -3 6 18 3.23 0.63 -2 -6 18 4.02 0.74 2 -6 -18 3.98 0.80 2 6 -18 5.39 0.82 -2 6 18 6.20 0.85 -1 -6 18 8.81 1.05 1 -6 -18 5.11 0.85 -1 6 18 6.91 0.85 0 -6 -18 22.61 1.57 0 -6 18 23.22 1.47 1 -6 18 7.55 0.96 -1 -6 -18 6.68 1.14 2 -6 18 20.82 1.39 2 6 18 18.66 1.29 3 -6 18 15.88 1.24 3 6 18 14.99 1.18 4 7 -18 28.33 1.74 3 7 -18 13.33 1.17 -2 7 18 6.32 0.87 -1 7 18 18.02 1.24 1 7 18 5.74 0.84 2 7 18 9.45 1.07 -2 8 18 3.42 0.65 0 8 18 32.89 1.78 1 8 18 9.82 1.07 -1 8 -18 11.49 1.35 -2 8 -18 14.57 1.87 1 9 -18 8.98 1.09 -1 9 18 8.99 1.47 -4 0 19 7.51 1.13 4 0 -19 9.39 1.26 -3 0 19 34.45 1.86 3 0 -19 31.59 1.87 2 0 -19 12.82 1.20 -2 0 19 13.18 1.13 -1 0 19 6.10 0.87 1 0 -19 6.06 0.93 0 0 -19 12.02 1.14 0 0 19 12.23 1.05 1 0 19 2.38 0.57 -1 0 -19 2.66 0.65 -2 0 -19 3.84 0.72 -4 -1 19 1.01 0.61 4 -1 -19 1.76 0.94 4 1 -19 0.50 0.44 -4 1 19 1.23 0.58 -3 -1 19 7.47 0.99 3 -1 -19 5.51 0.91 3 1 -19 7.25 1.01 -3 1 19 6.30 0.89 -2 -1 19 9.02 1.06 2 -1 -19 8.23 1.09 2 1 -19 9.47 1.12 -2 1 19 7.41 0.94 1 -1 -19 11.78 1.15 -1 -1 19 9.23 1.03 -1 1 19 11.76 1.05 1 1 -19 11.37 1.25 0 -1 -19 9.45 1.16 0 -1 19 9.73 1.04 0 1 -19 8.73 1.10 0 1 19 8.69 1.00 1 -1 19 20.09 1.31 -1 -1 -19 16.77 1.37 1 1 19 18.57 1.26 -1 1 -19 20.02 1.43 2 -1 19 8.86 1.41 -2 -1 -19 10.12 1.20 -2 1 -19 10.04 1.13 -3 -1 -19 9.90 1.21 -4 2 19 11.83 1.44 4 2 -19 11.36 1.42 3 -2 -19 9.12 1.14 -3 -2 19 9.98 1.12 -3 2 19 9.12 1.03 3 2 -19 8.60 1.08 2 -2 -19 27.14 1.74 -2 -2 19 27.86 1.65 2 2 -19 28.08 1.72 -2 2 19 25.64 1.55 1 -2 -19 15.66 1.29 -1 -2 19 16.51 1.22 1 2 -19 17.86 1.33 -1 2 19 17.30 1.24 0 -2 -19 10.26 1.20 0 -2 19 9.39 1.02 0 2 -19 8.04 1.00 0 2 19 10.03 1.05 1 -2 19 7.89 0.96 -1 -2 -19 8.13 1.06 -1 2 -19 7.96 0.99 -2 -2 -19 2.22 0.62 2 -2 19 2.40 0.56 -3 -2 -19 0.60 0.43 4 3 -19 2.80 0.99 -3 -3 19 2.88 0.75 -3 3 19 2.36 0.60 3 3 -19 2.10 0.59 2 -3 -19 2.51 0.67 -2 -3 19 2.20 0.58 -2 3 19 4.54 0.77 2 3 -19 2.32 0.64 1 -3 -19 3.12 0.76 -1 -3 19 2.81 0.66 1 3 -19 2.87 0.67 -1 3 19 2.90 0.63 0 -3 19 5.75 0.85 0 -3 -19 6.05 0.96 0 3 -19 5.61 0.89 0 3 19 5.16 0.76 1 -3 19 9.73 1.08 -1 -3 -19 9.24 1.16 -2 -3 -19 8.35 1.29 2 -3 19 8.03 1.00 -3 4 19 17.05 1.31 3 4 -19 17.83 1.39 -2 4 19 13.78 1.10 2 4 -19 12.96 1.17 -1 -4 19 1.18 0.51 1 4 -19 0.48 0.36 -1 4 19 0.77 0.42 0 -4 19 1.63 0.52 0 4 19 1.06 0.45 1 -4 19 0.78 0.46 2 -4 19 1.13 0.46 3 -4 19 -0.15 0.49 3 5 -19 2.69 0.67 -2 5 19 1.81 0.51 2 5 -19 1.95 0.57 1 5 -19 1.30 0.55 -1 5 19 0.53 0.40 3 6 -19 13.63 1.57 2 6 -19 8.95 1.11 -2 6 19 8.78 1.03 -1 6 19 2.76 0.61 0 0 20 9.77 1.09 1 0 20 23.49 1.48 0 -1 20 5.82 1.28 0 1 20 8.34 1.00 0 1 -20 5.43 0.99 1 -1 20 1.22 0.52 -1 1 -20 1.37 0.62 -1 2 20 12.72 1.84 0 2 20 2.91 0.65 0 2 -20 2.41 0.68 1 3 -20 7.42 1.48 0 3 20 4.99 0.80 0 3 -20 4.28 0.84 1 4 -20 3.48 1.08 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 8591 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.46988(2) 0.51161(2) 0.25533(2) 0.01248(5) Uani 1 1 d . . . . . H1 H 0.595(4) 0.541(2) 0.264(2) 0.068(12) Uiso 1 1 d . . . . . Cl1A Cl 0.5065(2) 0.39825(16) 0.37643(17) 0.0231(10) Uani 0.593(13) 1 d . . P A 1 C1A C 0.4430(6) 0.5938(6) 0.1689(6) 0.0144(12) Uani 0.593(13) 1 d . . P A 1 O1A O 0.4336(10) 0.6480(6) 0.1109(6) 0.0214(18) Uani 0.593(13) 1 d . . P A 1 C2 C 0.4220(2) 0.61166(17) 0.34616(16) 0.0153(5) Uani 1 1 d . . . . . P1 P 0.50849(6) 0.39556(4) 0.15025(4) 0.01669(13) Uani 1 1 d . . . . . Cl1B Cl 0.4309(4) 0.6293(3) 0.1359(2) 0.0198(14) Uani 0.407(13) 1 d . . P A 2 N1 N 0.30175(18) 0.63555(14) 0.36335(13) 0.0193(4) Uani 1 1 d . . . . . C3 C 0.3038(2) 0.70306(19) 0.42921(18) 0.0282(6) Uani 1 1 d . . . . . H3 H 0.2318 0.7302 0.4524 0.034 Uiso 1 1 calc R U . . . C4 C 0.4267(2) 0.72252(19) 0.45376(18) 0.0262(6) Uani 1 1 d . . . . . H4 H 0.4588 0.7663 0.4974 0.031 Uiso 1 1 calc R U . . . N2 N 0.4984(2) 0.66594(16) 0.40272(15) 0.0165(5) Uani 1 1 d . . . . . C5 C 0.1841(2) 0.59353(16) 0.32398(15) 0.0164(5) Uani 1 1 d . . . . . C6 C 0.1368(2) 0.5137(2) 0.36481(13) 0.0197(4) Uani 1 1 d . . . . . C7B C 0.4958(9) 0.4272(7) 0.3375(10) 0.0220(19) Uani 0.407(13) 1 d . . P A 2 O1B O 0.5195(13) 0.3699(9) 0.3919(8) 0.037(3) Uani 0.407(13) 1 d . . P A 2 C8 C 0.0179(3) 0.47951(17) 0.33150(17) 0.0235(6) Uani 1 1 d . . . . . H8 H -0.0165 0.4258 0.3578 0.028 Uiso 1 1 calc R U . . . C9 C -0.0509(2) 0.5222(3) 0.26092(14) 0.0226(6) Uani 1 1 d . . . . . H9 H -0.1327 0.4984 0.2398 0.027 Uiso 1 1 calc R U . . . C10 C -0.0012(2) 0.59915(18) 0.22099(16) 0.0196(5) Uani 1 1 d . . . . . H10 H -0.0487 0.6269 0.1716 0.024 Uiso 1 1 calc R U . . . C11 C 0.1172(2) 0.63727(16) 0.25131(15) 0.0167(5) Uani 1 1 d . . . . . C12 C 0.2064(3) 0.46787(19) 0.44561(17) 0.0273(6) Uani 1 1 d . . . . . H12 H 0.2962 0.4918 0.4528 0.033 Uiso 1 1 calc R U . . . C13 C 0.1415(3) 0.4953(3) 0.52675(17) 0.0497(10) Uani 1 1 d . . . . . H13 H 0.1467 0.5639 0.5350 0.075 Uiso 1 1 calc R U . . . H13A H 0.1844 0.4637 0.5783 0.075 Uiso 1 1 calc R U . . . H13B H 0.0516 0.4761 0.5189 0.075 Uiso 1 1 calc R U . . . C14 C 0.2097(3) 0.3604(2) 0.4358(2) 0.0361(7) Uani 1 1 d . . . . . H14 H 0.2637 0.3331 0.4852 0.054 Uiso 1 1 calc R U . . . H14A H 0.2445 0.3440 0.3810 0.054 Uiso 1 1 calc R U . . . H14B H 0.1229 0.3352 0.4351 0.054 Uiso 1 1 calc R U . . . C15 C 0.1668(2) 0.72453(18) 0.20858(17) 0.0213(5) Uani 1 1 d . . . . . H15 H 0.2617 0.7266 0.2225 0.026 Uiso 1 1 calc R U . . . C16 C 0.1108(3) 0.81463(19) 0.2446(2) 0.0343(7) Uani 1 1 d . . . . . H16 H 0.0181 0.8152 0.2297 0.051 Uiso 1 1 calc R U . . . H16A H 0.1485 0.8700 0.2187 0.051 Uiso 1 1 calc R U . . . H16B H 0.1299 0.8164 0.3084 0.051 Uiso 1 1 calc R U . . . C17 C 0.1374(3) 0.7219(2) 0.10827(18) 0.0300(7) Uani 1 1 d . . . . . H17 H 0.1702 0.6630 0.0856 0.045 Uiso 1 1 calc R U . . . H17A H 0.1784 0.7757 0.0824 0.045 Uiso 1 1 calc R U . . . H17B H 0.0449 0.7252 0.0930 0.045 Uiso 1 1 calc R U . . . C18 C 0.6362(2) 0.67000(16) 0.40969(16) 0.0156(5) Uani 1 1 d . . . . . C19 C 0.6941(2) 0.72595(17) 0.35018(15) 0.0176(5) Uani 1 1 d . . . . . C20 C 0.8268(2) 0.73190(19) 0.36059(17) 0.0228(5) Uani 1 1 d . . . . . H20 H 0.8694 0.7692 0.3211 0.027 Uiso 1 1 calc R U . . . C21 C 0.8973(2) 0.68447(19) 0.42742(18) 0.0239(6) Uani 1 1 d . . . . . H21 H 0.9878 0.6891 0.4333 0.029 Uiso 1 1 calc R U . . . C22 C 0.8376(2) 0.63066(18) 0.48560(17) 0.0206(5) Uani 1 1 d . . . . . H22 H 0.8877 0.5991 0.5316 0.025 Uiso 1 1 calc R U . . . C23 C 0.7050(2) 0.62132(16) 0.47857(16) 0.0170(5) Uani 1 1 d . . . . . C24 C 0.6163(3) 0.7825(2) 0.27915(17) 0.0267(6) Uani 1 1 d . . . . . H24 H 0.5323 0.7499 0.2657 0.032 Uiso 1 1 calc R U . . . C25 C 0.5899(3) 0.8819(2) 0.3129(2) 0.0472(9) Uani 1 1 d . . . . . H25 H 0.5534 0.8771 0.3690 0.071 Uiso 1 1 calc R U . . . H25A H 0.5295 0.9145 0.2704 0.071 Uiso 1 1 calc R U . . . H25B H 0.6700 0.9176 0.3210 0.071 Uiso 1 1 calc R U . . . C26 C 0.6807(3) 0.7878(3) 0.19445(19) 0.0504(9) Uani 1 1 d . . . . . H26 H 0.7541 0.8306 0.2026 0.076 Uiso 1 1 calc R U . . . H26A H 0.6196 0.8116 0.1472 0.076 Uiso 1 1 calc R U . . . H26B H 0.7097 0.7248 0.1792 0.076 Uiso 1 1 calc R U . . . C27 C 0.6422(3) 0.56305(18) 0.54502(18) 0.0248(6) Uani 1 1 d . . . . . H27 H 0.5528 0.5489 0.5202 0.030 Uiso 1 1 calc R U . . . C28 C 0.6364(3) 0.6181(2) 0.63003(19) 0.0376(7) Uani 1 1 d . . . . . H28 H 0.7232 0.6334 0.6551 0.056 Uiso 1 1 calc R U . . . H28A H 0.5941 0.5796 0.6717 0.056 Uiso 1 1 calc R U . . . H28B H 0.5881 0.6766 0.6179 0.056 Uiso 1 1 calc R U . . . C29 C 0.7116(3) 0.4686(2) 0.5647(2) 0.0364(7) Uani 1 1 d . . . . . H29 H 0.7182 0.4345 0.5098 0.055 Uiso 1 1 calc R U . . . H29A H 0.6635 0.4305 0.6033 0.055 Uiso 1 1 calc R U . . . H29B H 0.7974 0.4808 0.5935 0.055 Uiso 1 1 calc R U . . . C30 C 0.3529(2) 0.34616(19) 0.10276(17) 0.0209(5) Uani 1 1 d . . . . . H30 H 0.3701 0.2896 0.0668 0.025 Uiso 1 1 calc R U . . . C31 C 0.2762(3) 0.3143(2) 0.17767(19) 0.0353(7) Uani 1 1 d . . . . . H31 H 0.3250 0.2650 0.2124 0.042 Uiso 1 1 calc R U . . . H31A H 0.2655 0.3686 0.2168 0.042 Uiso 1 1 calc R U . . . C32 C 0.1454(3) 0.2754(3) 0.1452(2) 0.0412(8) Uani 1 1 d . . . . . H32 H 0.0980 0.2603 0.1959 0.049 Uiso 1 1 calc R U . . . H32A H 0.1557 0.2163 0.1122 0.049 Uiso 1 1 calc R U . . . C33 C 0.0690(3) 0.3459(2) 0.08641(19) 0.0381(8) Uani 1 1 d . . . . . H33 H -0.0130 0.3170 0.0629 0.046 Uiso 1 1 calc R U . . . H33A H 0.0499 0.4022 0.1210 0.046 Uiso 1 1 calc R U . . . C34 C 0.1436(3) 0.3753(2) 0.0112(2) 0.0384(7) Uani 1 1 d . . . . . H34 H 0.0940 0.4230 -0.0250 0.046 Uiso 1 1 calc R U . . . H34A H 0.1557 0.3197 -0.0262 0.046 Uiso 1 1 calc R U . . . C35 C 0.2743(3) 0.4166(2) 0.04428(19) 0.0317(7) Uani 1 1 d . . . . . H35 H 0.3213 0.4331 -0.0063 0.038 Uiso 1 1 calc R U . . . H35A H 0.2622 0.4751 0.0777 0.038 Uiso 1 1 calc R U . . . C36 C 0.5972(2) 0.28925(17) 0.19380(17) 0.0203(5) Uani 1 1 d . . . . . H36 H 0.5514 0.2684 0.2445 0.024 Uiso 1 1 calc R U . . . C37 C 0.7323(2) 0.31361(18) 0.23389(18) 0.0251(6) Uani 1 1 d . . . . . H37 H 0.7289 0.3686 0.2734 0.030 Uiso 1 1 calc R U . . . H37A H 0.7856 0.3311 0.1868 0.030 Uiso 1 1 calc R U . . . C38 C 0.7934(3) 0.2294(2) 0.2856(2) 0.0363(7) Uani 1 1 d . . . . . H38 H 0.8818 0.2457 0.3088 0.044 Uiso 1 1 calc R U . . . H38A H 0.7444 0.2156 0.3359 0.044 Uiso 1 1 calc R U . . . C39 C 0.7953(3) 0.1422(2) 0.2279(2) 0.0391(7) Uani 1 1 d . . . . . H39 H 0.8520 0.1536 0.1813 0.047 Uiso 1 1 calc R U . . . H39A H 0.8302 0.0881 0.2636 0.047 Uiso 1 1 calc R U . . . C40 C 0.6627(3) 0.1180(2) 0.1865(2) 0.0360(7) Uani 1 1 d . . . . . H40 H 0.6087 0.0993 0.2329 0.043 Uiso 1 1 calc R U . . . H40A H 0.6679 0.0634 0.1467 0.043 Uiso 1 1 calc R U . . . C41 C 0.6004(3) 0.20112(19) 0.1352(2) 0.0329(7) Uani 1 1 d . . . . . H41 H 0.5122 0.1839 0.1121 0.040 Uiso 1 1 calc R U . . . H41A H 0.6489 0.2155 0.0848 0.040 Uiso 1 1 calc R U . . . C42 C 0.5800(2) 0.44410(17) 0.05476(15) 0.0185(5) Uani 1 1 d . . . . . H42 H 0.5163 0.4912 0.0287 0.022 Uiso 1 1 calc R U . . . C43 C 0.7031(2) 0.5017(2) 0.07892(14) 0.0189(5) Uani 1 1 d . . . . . H43 H 0.6903 0.5449 0.1279 0.023 Uiso 1 1 calc R U . . . H43A H 0.7740 0.4582 0.0984 0.023 Uiso 1 1 calc R U . . . C44 C 0.7380(3) 0.55869(19) 0.00066(17) 0.0257(6) Uani 1 1 d . . . . . H44 H 0.8191 0.5928 0.0168 0.031 Uiso 1 1 calc R U . . . H44A H 0.6707 0.6062 -0.0152 0.031 Uiso 1 1 calc R U . . . C45 C 0.7527(2) 0.4953(2) -0.07812(16) 0.0283(7) Uani 1 1 d . . . . . H45 H 0.8286 0.4544 -0.0654 0.034 Uiso 1 1 calc R U . . . H45A H 0.7666 0.5350 -0.1294 0.034 Uiso 1 1 calc R U . . . C46 C 0.6342(3) 0.4332(2) -0.10019(16) 0.0295(6) Uani 1 1 d . . . . . H46 H 0.5608 0.4736 -0.1214 0.035 Uiso 1 1 calc R U . . . H46A H 0.6501 0.3889 -0.1478 0.035 Uiso 1 1 calc R U . . . C47 C 0.6010(2) 0.37692(19) -0.02022(16) 0.0254(6) Uani 1 1 d . . . . . H47 H 0.5227 0.3394 -0.0358 0.030 Uiso 1 1 calc R U . . . H47A H 0.6714 0.3327 -0.0015 0.030 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 0.01189(8) 0.01224(8) 0.01307(8) -0.00289(9) 0.00003(5) 0.00013(9) Cl1A 0.0383(10) 0.0151(17) 0.0162(16) 0.0033(12) 0.0042(9) 0.0084(9) C1A 0.017(2) 0.016(3) 0.012(3) -0.003(2) 0.005(2) 0.000(2) O1A 0.029(3) 0.020(3) 0.016(4) 0.008(2) 0.005(3) 0.004(2) C2 0.0123(11) 0.0142(12) 0.0185(12) -0.0032(9) -0.0030(10) -0.0007(10) P1 0.0142(3) 0.0171(3) 0.0187(3) -0.0069(3) 0.0014(3) -0.0003(3) Cl1B 0.0269(12) 0.020(3) 0.013(3) 0.0022(19) 0.0029(16) 0.0065(14) N1 0.0119(10) 0.0207(11) 0.0246(11) -0.0105(9) -0.0012(8) 0.0015(8) C3 0.0161(13) 0.0296(15) 0.0385(16) -0.0222(12) 0.0007(11) 0.0038(11) C4 0.0179(13) 0.0272(14) 0.0333(15) -0.0197(12) 0.0012(11) 0.0022(11) N2 0.0099(10) 0.0179(11) 0.0210(12) -0.0073(9) -0.0016(8) 0.0009(8) C5 0.0117(11) 0.0173(12) 0.0196(12) -0.0074(9) -0.0014(9) 0.0016(9) C6 0.0216(10) 0.0150(10) 0.0211(10) -0.0030(14) -0.0047(8) 0.0039(14) C7B 0.032(4) 0.011(4) 0.024(5) 0.002(4) 0.007(4) 0.001(3) O1B 0.064(6) 0.022(6) 0.025(5) 0.012(4) 0.004(4) 0.015(5) C8 0.0265(14) 0.0166(12) 0.0267(14) 0.0015(10) 0.0002(11) -0.0059(10) C9 0.0204(11) 0.0223(17) 0.0235(11) -0.0035(12) -0.0060(9) -0.0075(12) C10 0.0171(12) 0.0245(13) 0.0161(12) 0.0015(10) -0.0032(9) -0.0025(10) C11 0.0156(11) 0.0166(12) 0.0184(12) -0.0037(9) 0.0043(9) -0.0013(9) C12 0.0285(15) 0.0280(13) 0.0240(14) 0.0008(11) -0.0045(11) 0.0112(12) C13 0.063(2) 0.064(3) 0.0205(13) 0.0010(15) -0.0063(13) 0.039(2) C14 0.0429(18) 0.0298(16) 0.0349(17) 0.0100(13) 0.0004(14) 0.0124(14) C15 0.0190(12) 0.0225(13) 0.0234(13) 0.0003(10) 0.0071(10) -0.0053(10) C16 0.0422(18) 0.0185(14) 0.0457(18) 0.0023(12) 0.0219(14) -0.0056(12) C17 0.0262(15) 0.0390(17) 0.0255(15) 0.0080(13) 0.0056(12) -0.0044(13) C18 0.0112(11) 0.0147(11) 0.0204(12) -0.0093(9) -0.0011(9) 0.0002(9) C19 0.0180(12) 0.0193(12) 0.0150(12) -0.0071(9) -0.0008(9) 0.0007(10) C20 0.0194(13) 0.0309(14) 0.0188(13) -0.0006(11) 0.0059(10) -0.0017(11) C21 0.0104(11) 0.0289(14) 0.0325(15) -0.0029(11) 0.0024(10) 0.0019(10) C22 0.0137(12) 0.0203(12) 0.0270(13) 0.0013(10) -0.0020(10) 0.0039(10) C23 0.0171(12) 0.0119(11) 0.0218(12) -0.0037(9) 0.0002(10) -0.0002(9) C24 0.0250(14) 0.0314(15) 0.0216(13) 0.0028(11) -0.0073(11) -0.0046(11) C25 0.054(2) 0.0291(16) 0.051(2) 0.0056(15) -0.0294(16) 0.0034(15) C26 0.0423(19) 0.083(3) 0.0243(16) 0.0148(17) -0.0061(14) -0.0125(19) C27 0.0211(13) 0.0210(14) 0.0320(15) 0.0038(11) 0.0009(12) -0.0043(11) C28 0.0467(18) 0.0364(17) 0.0318(16) 0.0057(13) 0.0139(14) -0.0057(15) C29 0.0388(18) 0.0217(14) 0.0471(19) 0.0100(13) -0.0028(15) -0.0019(13) C30 0.0144(12) 0.0235(13) 0.0247(14) -0.0114(11) 0.0025(10) -0.0034(10) C31 0.0201(14) 0.0520(19) 0.0335(17) 0.0012(14) 0.0014(12) -0.0068(13) C32 0.0200(15) 0.058(2) 0.046(2) -0.0027(18) 0.0076(14) -0.0119(15) C33 0.0162(14) 0.058(2) 0.0392(18) -0.0269(16) 0.0008(12) -0.0025(14) C34 0.0231(15) 0.051(2) 0.0387(17) -0.0091(15) -0.0078(13) -0.0051(14) C35 0.0215(14) 0.0381(17) 0.0336(16) -0.0042(13) -0.0064(12) -0.0042(12) C36 0.0186(12) 0.0155(12) 0.0270(13) -0.0042(10) 0.0026(10) -0.0008(10) C37 0.0198(13) 0.0190(13) 0.0361(15) 0.0019(11) 0.0006(11) 0.0001(10) C38 0.0303(16) 0.0244(15) 0.0521(19) 0.0063(14) -0.0064(14) 0.0038(12) C39 0.0341(17) 0.0252(16) 0.058(2) 0.0086(14) 0.0070(15) 0.0098(13) C40 0.0387(17) 0.0166(13) 0.053(2) -0.0052(13) 0.0090(14) 0.0009(12) C41 0.0342(16) 0.0208(14) 0.0428(17) -0.0144(12) -0.0012(13) 0.0050(12) C42 0.0151(12) 0.0221(12) 0.0182(12) -0.0064(10) 0.0008(9) 0.0016(10) C43 0.0164(10) 0.0238(14) 0.0163(10) -0.0022(11) -0.0002(8) -0.0029(12) C44 0.0300(15) 0.0265(14) 0.0205(13) 0.0005(11) 0.0021(11) -0.0013(11) C45 0.0288(13) 0.037(2) 0.0196(12) -0.0005(11) 0.0051(10) 0.0020(12) C46 0.0252(14) 0.0460(17) 0.0170(13) -0.0096(12) 0.0006(11) 0.0048(12) C47 0.0188(12) 0.0345(15) 0.0229(13) -0.0136(11) 0.0017(10) -0.0022(11) 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 C7B Ru1 C2 90.7(3) C1A Ru1 C2 91.32(18) C7B Ru1 P1 89.5(3) C1A Ru1 P1 88.36(17) C2 Ru1 P1 175.92(7) C1A Ru1 Cl1A 179.49(18) C2 Ru1 Cl1A 88.17(9) P1 Ru1 Cl1A 92.14(6) C7B Ru1 Cl1B 178.8(3) C2 Ru1 Cl1B 90.26(12) P1 Ru1 Cl1B 89.41(9) C7B Ru1 H1 93.5(15) C1A Ru1 H1 87.1(14) C2 Ru1 H1 91.6(14) P1 Ru1 H1 92.5(14) Cl1A Ru1 H1 93.0(14) Cl1B Ru1 H1 87.2(14) O1A C1A Ru1 175.6(8) N2 C2 N1 103.7(2) N2 C2 Ru1 130.08(18) N1 C2 Ru1 126.16(17) C42 P1 C36 110.90(12) C42 P1 C30 103.98(11) C36 P1 C30 103.12(11) C42 P1 Ru1 113.22(8) C36 P1 Ru1 115.56(8) C30 P1 Ru1 108.87(8) C2 N1 C3 111.4(2) C2 N1 C5 126.10(19) C3 N1 C5 122.39(19) C4 C3 N1 106.9(2) C4 C3 H3 126.6 N1 C3 H3 126.6 C3 C4 N2 106.6(2) C3 C4 H4 126.7 N2 C4 H4 126.7 C2 N2 C4 111.4(2) C2 N2 C18 126.5(2) C4 N2 C18 122.1(2) C11 C5 C6 122.5(2) C11 C5 N1 119.3(2) C6 C5 N1 118.0(2) C8 C6 C5 117.5(2) C8 C6 C12 119.5(3) C5 C6 C12 122.9(2) O1B C7B Ru1 176.6(11) C9 C8 C6 121.2(3) C9 C8 H8 119.4 C6 C8 H8 119.4 C10 C9 C8 120.1(2) C10 C9 H9 119.9 C8 C9 H9 119.9 C9 C10 C11 121.6(2) C9 C10 H10 119.2 C11 C10 H10 119.2 C10 C11 C5 117.1(2) C10 C11 C15 120.4(2) C5 C11 C15 122.5(2) C6 C12 C14 111.0(2) C6 C12 C13 109.7(2) C14 C12 C13 110.4(3) C6 C12 H12 108.5 C14 C12 H12 108.5 C13 C12 H12 108.5 C12 C13 H13 109.5 C12 C13 H13A 109.5 H13 C13 H13A 109.5 C12 C13 H13B 109.5 H13 C13 H13B 109.5 H13A C13 H13B 109.5 C12 C14 H14 109.5 C12 C14 H14A 109.5 H14 C14 H14A 109.5 C12 C14 H14B 109.5 H14 C14 H14B 109.5 H14A C14 H14B 109.5 C11 C15 C16 111.14(19) C11 C15 C17 111.7(2) C16 C15 C17 109.6(2) C11 C15 H15 108.1 C16 C15 H15 108.1 C17 C15 H15 108.1 C15 C16 H16 109.5 C15 C16 H16A 109.5 H16 C16 H16A 109.5 C15 C16 H16B 109.5 H16 C16 H16B 109.5 H16A C16 H16B 109.5 C15 C17 H17 109.5 C15 C17 H17A 109.5 H17 C17 H17A 109.5 C15 C17 H17B 109.5 H17 C17 H17B 109.5 H17A C17 H17B 109.5 C19 C18 C23 123.1(2) C19 C18 N2 118.4(2) C23 C18 N2 118.4(2) C20 C19 C18 117.3(2) C20 C19 C24 120.8(2) C18 C19 C24 121.9(2) C21 C20 C19 121.0(2) C21 C20 H20 119.5 C19 C20 H20 119.5 C22 C21 C20 120.5(2) C22 C21 H21 119.8 C20 C21 H21 119.8 C21 C22 C23 121.4(2) C21 C22 H22 119.3 C23 C22 H22 119.3 C22 C23 C18 116.7(2) C22 C23 C27 120.0(2) C18 C23 C27 123.2(2) C19 C24 C26 112.5(2) C19 C24 C25 110.0(2) C26 C24 C25 110.7(3) C19 C24 H24 107.8 C26 C24 H24 107.8 C25 C24 H24 107.8 C24 C25 H25 109.5 C24 C25 H25A 109.5 H25 C25 H25A 109.5 C24 C25 H25B 109.5 H25 C25 H25B 109.5 H25A C25 H25B 109.5 C24 C26 H26 109.5 C24 C26 H26A 109.5 H26 C26 H26A 109.5 C24 C26 H26B 109.5 H26 C26 H26B 109.5 H26A C26 H26B 109.5 C23 C27 C28 110.8(2) C23 C27 C29 112.0(2) C28 C27 C29 109.6(2) C23 C27 H27 108.1 C28 C27 H27 108.1 C29 C27 H27 108.1 C27 C28 H28 109.5 C27 C28 H28A 109.5 H28 C28 H28A 109.5 C27 C28 H28B 109.5 H28 C28 H28B 109.5 H28A C28 H28B 109.5 C27 C29 H29 109.5 C27 C29 H29A 109.5 H29 C29 H29A 109.5 C27 C29 H29B 109.5 H29 C29 H29B 109.5 H29A C29 H29B 109.5 C35 C30 C31 109.7(2) C35 C30 P1 112.83(19) C31 C30 P1 108.96(18) C35 C30 H30 108.4 C31 C30 H30 108.4 P1 C30 H30 108.4 C32 C31 C30 112.8(2) C32 C31 H31 109.0 C30 C31 H31 109.0 C32 C31 H31A 109.0 C30 C31 H31A 109.0 H31 C31 H31A 107.8 C31 C32 C33 111.4(3) C31 C32 H32 109.3 C33 C32 H32 109.3 C31 C32 H32A 109.3 C33 C32 H32A 109.3 H32 C32 H32A 108.0 C34 C33 C32 110.4(2) C34 C33 H33 109.6 C32 C33 H33 109.6 C34 C33 H33A 109.6 C32 C33 H33A 109.6 H33 C33 H33A 108.1 C33 C34 C35 111.6(2) C33 C34 H34 109.3 C35 C34 H34 109.3 C33 C34 H34A 109.3 C35 C34 H34A 109.3 H34 C34 H34A 108.0 C30 C35 C34 111.1(2) C30 C35 H35 109.4 C34 C35 H35 109.4 C30 C35 H35A 109.4 C34 C35 H35A 109.4 H35 C35 H35A 108.0 C37 C36 C41 110.1(2) C37 C36 P1 112.01(16) C41 C36 P1 119.00(18) C37 C36 H36 104.8 C41 C36 H36 104.8 P1 C36 H36 104.8 C36 C37 C38 110.8(2) C36 C37 H37 109.5 C38 C37 H37 109.5 C36 C37 H37A 109.5 C38 C37 H37A 109.5 H37 C37 H37A 108.1 C39 C38 C37 111.1(2) C39 C38 H38 109.4 C37 C38 H38 109.4 C39 C38 H38A 109.4 C37 C38 H38A 109.4 H38 C38 H38A 108.0 C40 C39 C38 111.3(2) C40 C39 H39 109.4 C38 C39 H39 109.4 C40 C39 H39A 109.4 C38 C39 H39A 109.4 H39 C39 H39A 108.0 C39 C40 C41 111.8(2) C39 C40 H40 109.3 C41 C40 H40 109.3 C39 C40 H40A 109.3 C41 C40 H40A 109.3 H40 C40 H40A 107.9 C40 C41 C36 110.8(2) C40 C41 H41 109.5 C36 C41 H41 109.5 C40 C41 H41A 109.5 C36 C41 H41A 109.5 H41 C41 H41A 108.1 C47 C42 C43 109.15(19) C47 C42 P1 117.92(18) C43 C42 P1 113.88(16) C47 C42 H42 104.8 C43 C42 H42 104.8 P1 C42 H42 104.8 C44 C43 C42 110.70(19) C44 C43 H43 109.5 C42 C43 H43 109.5 C44 C43 H43A 109.5 C42 C43 H43A 109.5 H43 C43 H43A 108.1 C43 C44 C45 111.4(2) C43 C44 H44 109.3 C45 C44 H44 109.3 C43 C44 H44A 109.3 C45 C44 H44A 109.3 H44 C44 H44A 108.0 C44 C45 C46 111.5(2) C44 C45 H45 109.3 C46 C45 H45 109.3 C44 C45 H45A 109.3 C46 C45 H45A 109.3 H45 C45 H45A 108.0 C47 C46 C45 111.5(2) C47 C46 H46 109.3 C45 C46 H46 109.3 C47 C46 H46A 109.3 C45 C46 H46A 109.3 H46 C46 H46A 108.0 C42 C47 C46 110.0(2) C42 C47 H47 109.7 C46 C47 H47 109.7 C42 C47 H47A 109.7 C46 C47 H47A 109.7 H47 C47 H47A 108.2 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ru1 C7B 1.739(16) Ru1 C1A 1.767(11) Ru1 C2 2.085(3) Ru1 P1 2.3664(7) Ru1 Cl1A 2.457(3) Ru1 Cl1B 2.481(4) Ru1 H1 1.38(4) C1A O1A 1.172(16) C2 N2 1.361(3) C2 N1 1.362(3) P1 C42 1.846(3) P1 C36 1.860(3) P1 C30 1.861(3) N1 C3 1.390(3) N1 C5 1.451(3) C3 C4 1.340(3) C3 H3 0.9500 C4 N2 1.394(3) C4 H4 0.9500 N2 C18 1.444(3) C5 C11 1.402(3) C5 C6 1.407(4) C6 C8 1.390(3) C6 C12 1.521(3) C7B O1B 1.17(2) C8 C9 1.381(3) C8 H8 0.9500 C9 C10 1.380(4) C9 H9 0.9500 C10 C11 1.394(3) C10 H10 0.9500 C11 C15 1.516(3) C12 C14 1.530(4) C12 C13 1.530(4) C12 H12 1.0000 C13 H13 0.9800 C13 H13A 0.9800 C13 H13B 0.9800 C14 H14 0.9800 C14 H14A 0.9800 C14 H14B 0.9800 C15 C16 1.532(4) C15 C17 1.540(4) C15 H15 1.0000 C16 H16 0.9800 C16 H16A 0.9800 C16 H16B 0.9800 C17 H17 0.9800 C17 H17A 0.9800 C17 H17B 0.9800 C18 C19 1.395(3) C18 C23 1.402(3) C19 C20 1.392(3) C19 C24 1.524(4) C20 C21 1.379(4) C20 H20 0.9500 C21 C22 1.373(4) C21 H21 0.9500 C22 C23 1.396(3) C22 H22 0.9500 C23 C27 1.515(3) C24 C26 1.527(4) C24 C25 1.535(4) C24 H24 1.0000 C25 H25 0.9800 C25 H25A 0.9800 C25 H25B 0.9800 C26 H26 0.9800 C26 H26A 0.9800 C26 H26B 0.9800 C27 C28 1.527(4) C27 C29 1.539(4) C27 H27 1.0000 C28 H28 0.9800 C28 H28A 0.9800 C28 H28B 0.9800 C29 H29 0.9800 C29 H29A 0.9800 C29 H29B 0.9800 C30 C35 1.528(4) C30 C31 1.537(4) C30 H30 1.0000 C31 C32 1.520(4) C31 H31 0.9900 C31 H31A 0.9900 C32 C33 1.520(5) C32 H32 0.9900 C32 H32A 0.9900 C33 C34 1.518(4) C33 H33 0.9900 C33 H33A 0.9900 C34 C35 1.534(4) C34 H34 0.9900 C34 H34A 0.9900 C35 H35 0.9900 C35 H35A 0.9900 C36 C37 1.531(3) C36 C41 1.541(3) C36 H36 1.0000 C37 C38 1.537(4) C37 H37 0.9900 C37 H37A 0.9900 C38 C39 1.520(4) C38 H38 0.9900 C38 H38A 0.9900 C39 C40 1.514(4) C39 H39 0.9900 C39 H39A 0.9900 C40 C41 1.528(4) C40 H40 0.9900 C40 H40A 0.9900 C41 H41 0.9900 C41 H41A 0.9900 C42 C47 1.527(3) C42 C43 1.545(3) C42 H42 1.0000 C43 C44 1.523(3) C43 H43 0.9900 C43 H43A 0.9900 C44 C45 1.527(4) C44 H44 0.9900 C44 H44A 0.9900 C45 C46 1.537(4) C45 H45 0.9900 C45 H45A 0.9900 C46 C47 1.533(4) C46 H46 0.9900 C46 H46A 0.9900 C47 H47 0.9900 C47 H47A 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 C3 -0.1(3) Ru1 C2 N1 C3 178.49(19) N2 C2 N1 C5 -176.2(2) Ru1 C2 N1 C5 2.4(4) C2 N1 C3 C4 0.3(3) C5 N1 C3 C4 176.6(2) N1 C3 C4 N2 -0.4(3) N1 C2 N2 C4 -0.2(3) Ru1 C2 N2 C4 -178.65(19) N1 C2 N2 C18 -178.0(2) Ru1 C2 N2 C18 3.5(4) C3 C4 N2 C2 0.3(3) C3 C4 N2 C18 178.3(3) C2 N1 C5 C11 -95.6(3) C3 N1 C5 C11 88.6(3) C2 N1 C5 C6 89.0(3) C3 N1 C5 C6 -86.7(3) C11 C5 C6 C8 -1.2(4) N1 C5 C6 C8 174.0(2) C11 C5 C6 C12 -177.8(2) N1 C5 C6 C12 -2.6(3) C5 C6 C8 C9 0.1(4) C12 C6 C8 C9 176.8(2) C6 C8 C9 C10 1.2(4) C8 C9 C10 C11 -1.5(4) C9 C10 C11 C5 0.4(4) C9 C10 C11 C15 -177.3(2) C6 C5 C11 C10 1.0(4) N1 C5 C11 C10 -174.2(2) C6 C5 C11 C15 178.6(2) N1 C5 C11 C15 3.5(3) C8 C6 C12 C14 49.2(3) C5 C6 C12 C14 -134.3(3) C8 C6 C12 C13 -73.2(3) C5 C6 C12 C13 103.3(3) C10 C11 C15 C16 82.6(3) C5 C11 C15 C16 -95.0(3) C10 C11 C15 C17 -40.1(3) C5 C11 C15 C17 142.4(2) C2 N2 C18 C19 81.0(3) C4 N2 C18 C19 -96.6(3) C2 N2 C18 C23 -102.1(3) C4 N2 C18 C23 80.3(3) C23 C18 C19 C20 0.6(3) N2 C18 C19 C20 177.3(2) C23 C18 C19 C24 -176.4(2) N2 C18 C19 C24 0.3(3) C18 C19 C20 C21 -0.2(4) C24 C19 C20 C21 176.8(2) C19 C20 C21 C22 -0.4(4) C20 C21 C22 C23 0.7(4) C21 C22 C23 C18 -0.4(4) C21 C22 C23 C27 -178.7(2) C19 C18 C23 C22 -0.3(3) N2 C18 C23 C22 -177.0(2) C19 C18 C23 C27 178.0(2) N2 C18 C23 C27 1.3(3) C20 C19 C24 C26 37.9(3) C18 C19 C24 C26 -145.2(3) C20 C19 C24 C25 -86.0(3) C18 C19 C24 C25 90.9(3) C22 C23 C27 C28 78.1(3) C18 C23 C27 C28 -100.1(3) C22 C23 C27 C29 -44.6(3) C18 C23 C27 C29 137.2(2) C42 P1 C30 C35 -50.9(2) C36 P1 C30 C35 -166.75(19) Ru1 P1 C30 C35 70.0(2) C42 P1 C30 C31 -173.06(19) C36 P1 C30 C31 71.1(2) Ru1 P1 C30 C31 -52.1(2) C35 C30 C31 C32 54.3(3) P1 C30 C31 C32 178.3(2) C30 C31 C32 C33 -55.0(4) C31 C32 C33 C34 55.3(3) C32 C33 C34 C35 -56.7(4) C31 C30 C35 C34 -54.7(3) P1 C30 C35 C34 -176.44(19) C33 C34 C35 C30 57.4(3) C42 P1 C36 C37 67.3(2) C30 P1 C36 C37 178.05(18) Ru1 P1 C36 C37 -63.29(19) C42 P1 C36 C41 -63.1(2) C30 P1 C36 C41 47.7(2) Ru1 P1 C36 C41 166.33(18) C41 C36 C37 C38 -56.7(3) P1 C36 C37 C38 168.5(2) C36 C37 C38 C39 56.7(3) C37 C38 C39 C40 -55.7(3) C38 C39 C40 C41 55.5(3) C39 C40 C41 C36 -55.8(3) C37 C36 C41 C40 56.1(3) P1 C36 C41 C40 -172.6(2) C36 P1 C42 C47 52.2(2) C30 P1 C42 C47 -58.0(2) Ru1 P1 C42 C47 -176.02(16) C36 P1 C42 C43 -77.7(2) C30 P1 C42 C43 172.13(18) Ru1 P1 C42 C43 54.13(19) C47 C42 C43 C44 59.8(3) P1 C42 C43 C44 -166.15(18) C42 C43 C44 C45 -56.5(3) C43 C44 C45 C46 53.3(3) C44 C45 C46 C47 -53.7(3) C43 C42 C47 C46 -59.8(3) P1 C42 C47 C46 168.25(17) C45 C46 C47 C42 57.3(3)