#------------------------------------------------------------------------------ #$Date: 2020-08-28 04:45:36 +0300 (Fri, 28 Aug 2020) $ #$Revision: 255704 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705293.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_7705293 loop_ _publ_author_name 'Kumar, Priyaranjan' 'Mondal, Indranil' 'Kulshreshtha, Ritu' 'Patra, Ashis Kumar' _publ_section_title ; Development of Novel Ruthenium(II)-Arene Complexes Displaying Potent Anticancer Effects in Glioblastoma ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02167A _journal_year 2020 _chemical_formula_moiety 'C30 H27 Cl N2 O Ru' _chemical_formula_sum 'C30 H27 Cl N2 O Ru' _chemical_formula_weight 568.05 _chemical_name_systematic RuAQNA _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2020-02-07 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-05-27 deposited with the CCDC. 2020-08-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.273(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.1972(12) _cell_length_b 17.0661(9) _cell_length_c 7.6153(4) _cell_measurement_reflns_used 7210 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 28.29 _cell_measurement_theta_min 2.37 _cell_volume 2590.6(2) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 273.15 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'Bruker SMART CCD 1K area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART CCD 1K area detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0804 _diffrn_reflns_av_unetI/netI 0.0918 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 25590 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.363 _diffrn_reflns_theta_min 2.387 _diffrn_source 'sealed X-ray tube' _diffrn_source_target Mo _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.734 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6546 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1063 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8778. The \l/2 correction factor is 0.00150.' _exptl_crystal_colour 'metallic orangish red' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier orangish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.456 _exptl_crystal_description needle _exptl_crystal_F_000 1160 _exptl_crystal_preparation 'Slow Diffusion of Diethyl Ether to CHCl3 solution' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _refine_diff_density_max 1.100 _refine_diff_density_min -0.535 _refine_diff_density_rms 0.126 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 319 _refine_ls_number_reflns 6456 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.013 _refine_ls_R_factor_all 0.0932 _refine_ls_R_factor_gt 0.0536 _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^)+(0.0540P)^2^+0.5337P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1025 _refine_ls_wR_factor_ref 0.1136 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4427 _reflns_number_total 6456 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02167a2.cif _cod_data_source_block 12junc_a_sq _cod_database_code 7705293 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.898 _shelx_estimated_absorpt_t_min 0.867 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C28(H28) 2.b Aromatic/amide H refined with riding coordinates: C27(H27), C11(H11), C26(H26), C20(H20), C23(H23), C2(H2), C24(H24), C13(H13), C15(H15), C3(H3), C16(H16), C18(H18), C8(H8), C17(H17), C6(H6), C5(H5), C7(H7) 2.c Idealised Me refined as rotating group: C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C) ; _shelx_res_file ; TITL 12junc_a.res in P2(1)/c 12junc_a_sq.res created by SHELXL-2017/1 at 02:52:34 on 07-Feb-2020 REM Old TITL 12junc in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.106, Rweak 0.010, Alpha 0.043, Orientation as input REM Formula found by SHELXT: C32 Cl N2 O Ru CELL 0.71073 20.1972 17.0661 7.6153 90 99.273 90 ZERR 4 0.0012 0.0009 0.0004 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl N O Ru UNIT 120 108 4 8 4 4 L.S. 10 0 0 PLAN 5 SIZE 0.2 0.15 0.2 TEMP 0 BOND $H ABIN fmap 2 acta OMIT 2 0 0 OMIT 2 1 0 REM REM REM WGHT 0.054000 0.533700 FVAR 0.35378 RU1 6 0.379339 0.441740 0.576991 11.00000 0.01298 0.01271 = 0.00973 0.00104 0.00169 -0.00103 CL1 3 0.393679 0.398320 0.282346 11.00000 0.02567 0.02369 = 0.01095 0.00009 0.00487 0.00122 O1 5 0.370526 0.551800 0.464927 11.00000 0.01693 0.01652 = 0.01414 0.00210 0.00050 -0.00129 N1 4 0.276472 0.428848 0.483888 11.00000 0.01678 0.01345 = 0.01446 -0.00016 0.00221 -0.00403 N2 4 0.252153 0.215069 0.475606 11.00000 0.02129 0.02310 = 0.02011 0.00081 -0.00503 0.00079 C27 1 0.484989 0.427151 0.695862 11.00000 0.01184 0.02044 = 0.01416 0.00678 -0.00117 -0.00114 AFIX 43 H27 2 0.523955 0.433548 0.646900 11.00000 -1.20000 AFIX 0 C1 1 0.318307 0.590025 0.390290 11.00000 0.01662 0.01244 = 0.01210 -0.00146 0.00181 -0.00009 C11 1 0.236987 0.483081 0.405908 11.00000 0.01100 0.01745 = 0.01110 0.00025 -0.00092 0.00020 AFIX 43 H11 2 0.192251 0.468600 0.374585 11.00000 -1.20000 AFIX 0 C26 1 0.457520 0.490961 0.775357 11.00000 0.01450 0.01128 = 0.01677 0.00128 -0.00295 -0.00371 AFIX 43 H26 2 0.478994 0.539243 0.777680 11.00000 -1.20000 AFIX 0 C10 1 0.252252 0.561454 0.361444 11.00000 0.02069 0.01154 = 0.01253 -0.00071 0.00267 0.00212 C22 1 0.453172 0.352748 0.690295 11.00000 0.01833 0.01522 = 0.01253 0.00516 -0.00069 0.00402 C9 1 0.197767 0.612280 0.278637 11.00000 0.01919 0.01635 = 0.01390 0.00021 0.00611 0.00070 C20 1 0.276747 0.285779 0.464641 11.00000 0.01362 0.02373 = 0.01905 -0.00181 -0.00103 -0.00379 AFIX 43 H20 2 0.317720 0.290509 0.424709 11.00000 -1.20000 AFIX 0 C23 1 0.394689 0.344932 0.768701 11.00000 0.02302 0.01009 = 0.01122 0.00375 -0.00343 -0.00345 AFIX 43 H23 2 0.374059 0.296240 0.769398 11.00000 -1.20000 AFIX 0 C25 1 0.398145 0.484720 0.852507 11.00000 0.02007 0.01668 = 0.00922 0.00109 -0.00098 -0.00058 C2 1 0.330504 0.668027 0.335462 11.00000 0.02093 0.01482 = 0.01838 0.00310 0.00247 -0.00196 AFIX 43 H2 2 0.373991 0.687716 0.357256 11.00000 -1.20000 AFIX 0 C12 1 0.244917 0.355712 0.509766 11.00000 0.01537 0.01468 = 0.01215 0.00185 -0.00586 -0.00451 C19 1 0.192174 0.209183 0.535333 11.00000 0.02107 0.02737 = 0.01128 0.00410 -0.00776 -0.00268 C24 1 0.367045 0.410096 0.846180 11.00000 0.01506 0.01574 = 0.00875 0.00260 0.00161 -0.00047 AFIX 43 H24 2 0.327768 0.403843 0.893799 11.00000 -1.20000 AFIX 0 C21 1 0.479868 0.284194 0.602264 11.00000 0.02503 0.01949 = 0.01983 -0.00100 0.00325 0.00291 AFIX 137 H21A 2 0.445353 0.245306 0.575890 11.00000 -1.50000 H21B 2 0.517335 0.262255 0.680374 11.00000 -1.50000 H21C 2 0.494095 0.300904 0.493877 11.00000 -1.50000 AFIX 0 C14 1 0.156503 0.274637 0.583436 11.00000 0.01896 0.01935 = 0.01447 0.00208 -0.00340 -0.00064 C28 1 0.368520 0.553318 0.939871 11.00000 0.02388 0.01799 = 0.01452 -0.00349 0.00058 0.00252 AFIX 13 H28 2 0.376489 0.543205 1.068225 11.00000 -1.20000 AFIX 0 C4 1 0.212722 0.688575 0.222328 11.00000 0.02451 0.01626 = 0.01185 -0.00043 0.00319 0.00460 C13 1 0.186153 0.349771 0.571025 11.00000 0.02056 0.01882 = 0.01576 0.00271 -0.00159 -0.00066 AFIX 43 H13 2 0.165070 0.394439 0.605003 11.00000 -1.20000 AFIX 0 C30 1 0.402306 0.630275 0.911845 11.00000 0.03092 0.01633 = 0.02105 0.00084 0.00084 0.00243 AFIX 137 H30A 2 0.449327 0.626533 0.957873 11.00000 -1.50000 H30B 2 0.382664 0.671239 0.972881 11.00000 -1.50000 H30C 2 0.396392 0.641946 0.786974 11.00000 -1.50000 AFIX 0 C29 1 0.292610 0.559737 0.883565 11.00000 0.02608 0.02963 = 0.02078 -0.00662 0.00581 0.00478 AFIX 137 H29A 2 0.282553 0.569076 0.757773 11.00000 -1.50000 H29B 2 0.275850 0.602370 0.945965 11.00000 -1.50000 H29C 2 0.271733 0.511800 0.911578 11.00000 -1.50000 AFIX 0 C15 1 0.094335 0.264494 0.639080 11.00000 0.02432 0.03179 = 0.01923 -0.00113 0.00277 -0.00458 AFIX 43 H15 2 0.071026 0.307576 0.672358 11.00000 -1.20000 AFIX 0 C3 1 0.280666 0.713811 0.253019 11.00000 0.02797 0.01349 = 0.02053 0.00451 0.00632 -0.00228 AFIX 43 H3 2 0.291032 0.763454 0.215016 11.00000 -1.20000 AFIX 0 C16 1 0.068062 0.190837 0.644227 11.00000 0.02323 0.03457 = 0.02468 0.00650 -0.00104 -0.00930 AFIX 43 H16 2 0.026799 0.184187 0.681602 11.00000 -1.20000 AFIX 0 C18 1 0.163225 0.133313 0.542048 11.00000 0.03235 0.02319 = 0.02448 0.00435 -0.00693 -0.00365 AFIX 43 H18 2 0.185947 0.089353 0.510873 11.00000 -1.20000 AFIX 0 C8 1 0.128928 0.591804 0.254226 11.00000 0.02082 0.02370 = 0.02581 0.00047 0.00049 0.00011 AFIX 43 H8 2 0.116856 0.542975 0.293131 11.00000 -1.20000 AFIX 0 C17 1 0.102222 0.125393 0.594227 11.00000 0.03063 0.02155 = 0.02656 0.00830 -0.00717 -0.01111 AFIX 43 H17 2 0.083071 0.075927 0.596637 11.00000 -1.20000 AFIX 0 C6 1 0.095683 0.715073 0.117375 11.00000 0.02887 0.02238 = 0.03056 0.00394 -0.00468 0.00808 AFIX 43 H6 2 0.062107 0.748469 0.063167 11.00000 -1.20000 AFIX 0 C5 1 0.161307 0.738141 0.140586 11.00000 0.03282 0.01947 = 0.02127 0.00214 0.00314 0.00521 AFIX 43 H5 2 0.172102 0.787462 0.101626 11.00000 -1.20000 AFIX 0 C7 1 0.079456 0.641270 0.175414 11.00000 0.01922 0.03204 = 0.03306 0.00314 -0.00566 0.00390 AFIX 43 H7 2 0.034843 0.625440 0.160660 11.00000 -1.20000 AFIX 0 HKLF 4 REM 12junc_a.res in P2(1)/c REM R1 = 0.0536 for 4427 Fo > 4sig(Fo) and 0.0932 for all 6456 data REM 319 parameters refined using 0 restraints END WGHT 0.0540 0.5427 REM Highest difference peak 1.100, deepest hole -0.535, 1-sigma level 0.126 Q1 1 0.4181 0.4497 0.5306 11.00000 0.05 1.10 Q2 1 0.3398 0.4414 0.6302 11.00000 0.05 1.06 Q3 1 0.3390 0.4786 0.5882 11.00000 0.05 0.91 Q4 1 0.4195 0.4059 0.5794 11.00000 0.05 0.88 Q5 1 0.3391 0.4020 0.5706 11.00000 0.05 0.85 ; _shelx_res_checksum 27121 _shelx_fab_file ; -26 0 2 -0.0640 0.1277 -26 0 4 -1.6795 0.1530 -26 1 1 -1.9293 0.0955 -26 1 2 -1.0716 0.1354 -26 1 3 1.2801 0.1228 -26 1 4 1.6061 -0.1809 -26 2 1 -1.3247 0.2016 -26 2 2 -1.2041 0.2056 -26 2 3 0.0616 0.0602 -26 2 4 -2.5668 0.1878 -26 3 1 1.4592 0.0511 -26 3 2 -0.7211 0.2370 -26 3 3 -1.2164 0.1220 -26 4 1 0.0647 0.2574 -26 4 2 -2.1025 -0.0036 -26 4 3 -0.8094 0.0462 -26 5 1 0.8376 -0.1050 -26 5 2 1.8091 0.1571 -26 5 3 -2.6571 0.0655 -25 0 2 1.6741 0.0911 -25 0 4 -3.4720 0.0943 -25 1 1 -1.5871 0.1216 -25 1 2 -0.1755 0.0336 -25 1 3 0.3802 0.1049 -25 1 4 2.5161 -0.1629 -25 1 5 -1.8188 -0.1456 -25 2 1 -2.6652 0.1308 -25 2 2 -0.9178 0.1672 -25 2 3 0.9858 -0.0352 -25 2 4 -3.6593 0.0857 -25 2 5 0.0529 0.1338 -25 3 1 -0.5992 0.0585 -25 3 2 -0.2708 0.1402 -25 3 3 -2.5829 0.0909 -25 3 4 3.7074 -0.0942 -25 3 5 0.2807 -0.2034 -25 4 1 -0.6662 0.2201 -25 4 2 -3.5637 0.0289 -25 4 3 -1.1145 -0.0446 -25 4 4 -3.9380 0.0442 -25 5 1 -0.7066 -0.0863 -25 5 2 0.3898 0.0427 -25 5 3 -4.9195 0.0898 -25 5 4 1.6273 -0.0944 -25 6 1 0.0491 0.1398 -25 6 2 -2.1490 -0.0221 -25 6 3 -2.3159 -0.1047 -25 6 4 -3.3498 0.0454 -25 7 1 -0.2915 0.0289 -25 7 2 1.7708 -0.1557 -25 7 3 -4.5613 0.1424 -25 8 1 -1.2843 0.0098 -25 8 2 -0.2963 0.0867 -24 0 2 2.4807 0.0321 -24 0 4 -4.0517 0.0237 -24 0 6 -1.4348 0.1627 -24 1 1 0.4030 0.1030 -24 1 2 0.9885 -0.0322 -24 1 3 -0.8265 0.0689 -24 1 4 2.6814 -0.0586 -24 1 5 -0.7121 -0.0985 -24 1 6 0.6326 -0.0630 -24 2 1 -2.5974 0.0369 -24 2 2 -0.3986 0.0897 -24 2 3 2.0522 -0.0438 -24 2 4 -3.5375 -0.0201 -24 2 5 -0.6460 0.1100 -24 3 1 -1.9175 0.0371 -24 3 2 0.4479 0.0418 -24 3 3 -3.1913 0.0272 -24 3 4 3.8264 0.0006 -24 3 5 0.9255 -0.1866 -24 4 1 -1.6131 0.1190 -24 4 2 -3.9103 0.0196 -24 4 3 -0.3634 -0.0730 -24 4 4 -3.0403 -0.0257 -24 4 5 -3.5775 0.1554 -24 5 1 -2.4924 -0.0620 -24 5 2 -1.3728 -0.0295 -24 5 3 -5.6543 0.0510 -24 5 4 1.7048 0.0271 -24 5 5 -0.7836 -0.0780 -24 6 1 -1.1066 0.0237 -24 6 2 -3.8544 0.0016 -24 6 3 -2.5211 -0.0891 -24 6 4 -2.0296 -0.0620 -24 6 5 -5.2984 0.2090 -24 7 1 -1.4139 0.0579 -24 7 2 -0.4072 -0.1600 -24 7 3 -5.8793 0.1036 -24 7 4 0.4094 0.1365 -24 8 1 -0.8415 -0.0374 -24 8 2 -2.5114 0.0502 -24 8 3 -3.3495 -0.0066 -24 8 4 0.1436 -0.1657 -24 9 1 -1.5559 0.1446 -24 9 2 1.5446 -0.0790 -24 9 3 -3.7275 -0.0263 -24 10 1 0.6323 0.0077 -24 10 2 -0.9469 0.0377 -23 0 2 1.7383 -0.0086 -23 0 4 -3.4572 -0.0096 -23 0 6 -1.5998 0.1144 -23 1 1 2.8850 0.0535 -23 1 2 1.7326 -0.0167 -23 1 3 -1.3567 0.0301 -23 1 4 2.1718 0.0218 -23 1 5 0.2452 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5 -4.1671 0.0211 0 16 6 -2.5677 -0.0176 0 16 7 -1.0457 0.0069 0 17 1 1.3915 0.0153 0 17 2 -1.8846 0.0023 0 17 3 -0.5779 0.0115 0 17 4 -0.6573 -0.0024 0 17 5 -2.3561 0.0130 0 17 6 1.9879 0.0077 0 18 0 0.5448 0.0037 0 18 1 2.4874 0.0134 0 18 2 1.1294 -0.0102 0 18 3 0.0039 -0.0029 0 18 4 2.4261 -0.0086 0 18 5 -2.7125 0.0279 0 18 6 -3.6682 -0.0220 0 19 1 2.6998 0.0080 0 19 2 -3.0090 0.0002 0 19 3 1.1980 0.0043 0 19 4 1.8611 0.0135 0 19 5 0.1622 0.0035 0 20 0 1.8562 0.0141 0 20 1 -1.3120 0.0154 0 20 2 1.4538 -0.0040 0 20 3 1.6635 -0.0212 0 20 4 1.6363 -0.0154 0 21 1 5.1667 0.0004 0 21 2 -1.7379 -0.0101 0 21 3 -0.1284 -0.0012 0 22 0 5.2514 -0.0046 0 22 1 -1.5536 0.0096 0 22 2 -2.1823 0.0150 1 0 2 -10.2937 -0.0046 1 0 4 5.6495 0.0058 1 0 6 -2.6524 0.0018 1 0 8 -0.2637 0.0021 1 1 1 22.3520 0.0477 1 1 2 1.2786 0.0064 1 1 3 5.3407 0.0105 1 1 4 -0.0761 0.0167 1 1 5 1.7484 0.0020 1 1 6 -0.3949 -0.0067 1 1 7 -0.8270 -0.0061 1 1 8 0.8573 0.0059 1 1 9 0.5882 0.0528 1 2 0 59.2573 0.0804 1 2 1 15.8946 0.0247 1 2 2 -6.6059 0.0041 1 2 3 -5.3681 0.0219 1 2 4 4.9941 -0.0040 1 2 5 0.5847 -0.0045 1 2 6 -0.5432 0.0085 1 2 7 -2.7373 0.0112 1 2 8 -0.1598 -0.0074 1 2 9 0.0902 0.0608 1 3 0 6.9413 -0.0244 1 3 1 12.5841 0.0084 1 3 2 1.1209 0.0069 1 3 3 4.3197 0.0077 1 3 4 -1.2532 -0.0004 1 3 5 1.8818 -0.0091 1 3 6 -0.2413 0.0065 1 3 7 -1.2035 0.0074 1 3 8 1.0707 0.0063 1 3 9 2.1412 0.0443 1 4 0 29.0937 0.0003 1 4 1 21.6207 0.0068 1 4 2 1.7828 -0.0056 1 4 3 -7.4507 0.0140 1 4 4 4.6319 -0.0120 1 4 5 -0.0274 0.0120 1 4 6 0.6533 0.0047 1 4 7 -0.6720 0.0258 1 4 8 -0.8478 -0.0136 1 4 9 0.3101 0.0846 1 5 0 9.6548 0.0050 1 5 1 8.7936 -0.0116 1 5 2 -1.6588 0.0107 1 5 3 4.1692 0.0024 1 5 4 -3.0101 0.0057 1 5 5 0.6684 -0.0046 1 5 6 0.5522 -0.0064 1 5 7 -1.3522 0.0083 1 5 8 -1.0474 -0.0129 1 5 9 0.6238 -0.0055 1 6 0 4.8661 -0.0066 1 6 1 14.1890 -0.0140 1 6 2 8.3994 -0.0145 1 6 3 -8.0181 -0.0007 1 6 4 3.4043 -0.0075 1 6 5 1.0707 0.0067 1 6 6 0.1115 -0.0011 1 6 7 0.6402 0.0086 1 6 8 -1.9593 0.0170 1 6 9 -1.6789 -0.0403 1 7 0 3.9006 -0.0034 1 7 1 8.5436 -0.0080 1 7 2 -3.1153 0.0016 1 7 3 4.2420 -0.0065 1 7 4 -2.4991 0.0031 1 7 5 -0.6003 0.0113 1 7 6 -0.3204 -0.0148 1 7 7 -0.2411 -0.0072 1 7 8 -1.7590 -0.0206 1 7 9 -2.1205 -0.0493 1 8 0 -2.5979 0.0109 1 8 1 3.6864 -0.0085 1 8 2 9.7093 -0.0042 1 8 3 -5.8546 -0.0057 1 8 4 0.2503 0.0078 1 8 5 0.9814 -0.0052 1 8 6 2.5071 -0.0035 1 8 7 0.0055 0.0150 1 8 8 -2.0623 0.0490 1 8 9 -3.1427 -0.0247 1 9 0 -1.1363 -0.0075 1 9 1 5.4836 0.0051 1 9 2 -2.7043 -0.0041 1 9 3 3.6146 -0.0065 1 9 4 -0.2310 -0.0059 1 9 5 0.0570 0.0090 1 9 6 -1.5299 -0.0069 1 9 7 -0.0616 -0.0033 1 9 8 0.5896 0.0117 1 9 9 -1.9400 -0.0733 1 10 0 -3.0217 0.0012 1 10 1 -1.3521 0.0052 1 10 2 7.3417 -0.0028 1 10 3 -0.8648 0.0105 1 10 4 0.3206 0.0003 1 10 5 -1.7383 0.0030 1 10 6 1.9892 0.0029 1 10 7 0.4206 0.0262 1 10 8 -1.9146 0.0111 1 11 0 -1.5544 -0.0029 1 11 1 3.7698 0.0049 1 11 2 -1.8388 0.0038 1 11 3 2.8045 -0.0062 1 11 4 1.0372 0.0023 1 11 5 0.5489 -0.0001 1 11 6 -0.3693 -0.0016 1 11 7 -0.3641 -0.0110 1 11 8 2.3959 -0.0139 1 12 0 -3.6282 -0.0102 1 12 1 -3.5658 0.0126 1 12 2 3.2961 -0.0053 1 12 3 0.8354 0.0173 1 12 4 2.0300 -0.0112 1 12 5 -1.0743 0.0046 1 12 6 -2.4862 0.0104 1 12 7 -0.6186 0.0153 1 12 8 -1.5114 -0.0124 1 13 0 -2.3619 0.0010 1 13 1 3.3059 -0.0073 1 13 2 -1.8693 -0.0016 1 13 3 0.6045 -0.0030 1 13 4 -0.0432 -0.0011 1 13 5 -0.3919 0.0036 1 13 6 1.7363 0.0092 1 13 7 1.1360 -0.0269 1 13 8 2.9921 -0.0963 1 14 0 -0.6103 -0.0081 1 14 1 -3.6617 0.0105 1 14 2 -0.2068 0.0059 1 14 3 -0.8272 -0.0002 1 14 4 -0.3203 0.0062 1 14 5 -0.0562 0.0027 1 14 6 -2.1760 0.0027 1 14 7 -1.8675 -0.0118 1 15 0 -1.8260 0.0102 1 15 1 1.5183 0.0019 1 15 2 -2.1637 -0.0048 1 15 3 -1.4994 0.0084 1 15 4 -3.4198 -0.0016 1 15 5 -2.1599 0.0108 1 15 6 3.0552 0.0064 1 15 7 1.6493 -0.0256 1 16 0 2.2678 -0.0044 1 16 1 -0.0467 0.0084 1 16 2 -1.1657 0.0005 1 16 3 -0.5318 -0.0074 1 16 4 -1.4731 0.0088 1 16 5 -3.9281 0.0127 1 16 6 -0.4786 -0.0199 1 16 7 0.0773 -0.0289 1 17 0 1.0064 -0.0008 1 17 1 0.6767 0.0015 1 17 2 -1.9218 0.0025 1 17 3 0.2034 0.0101 1 17 4 -4.1724 0.0162 1 17 5 -4.1266 0.0158 1 17 6 2.7561 -0.0092 1 18 0 0.6932 0.0051 1 18 1 1.5529 0.0127 1 18 2 -0.3868 -0.0158 1 18 3 1.3915 -0.0031 1 18 4 1.7521 -0.0106 1 18 5 -4.7057 0.0162 1 18 6 -2.3948 -0.0377 1 19 0 1.2118 -0.0084 1 19 1 2.5783 -0.0185 1 19 2 -1.1524 -0.0180 1 19 3 2.4659 0.0036 1 19 4 -0.3807 0.0161 1 19 5 -2.8866 0.0175 1 20 0 1.8869 0.0088 1 20 1 -0.7630 0.0141 1 20 2 -1.1842 -0.0033 1 20 3 2.2730 -0.0073 1 20 4 2.6855 -0.0131 1 21 0 -0.3221 0.0072 1 21 1 3.5655 -0.0113 1 21 2 0.5920 -0.0342 1 21 3 1.9298 -0.0026 1 22 0 4.6558 -0.0051 1 22 1 -0.1644 0.0077 1 22 2 -3.7614 0.0108 2 0 2 -7.9081 0.0071 2 0 4 3.8727 0.0105 2 0 6 -2.6488 -0.0060 2 0 8 -1.4832 0.0108 2 1 1 5.4631 -0.0103 2 1 2 -2.1568 0.0121 2 1 3 7.8338 0.0045 2 1 4 0.3811 -0.0090 2 1 5 -0.4935 -0.0044 2 1 6 -0.7034 -0.0153 2 1 7 -1.1146 -0.0190 2 1 8 0.5332 0.0198 2 1 9 -0.8408 0.0308 2 2 0 48.4012 0.0782 2 2 1 12.8458 0.0234 2 2 2 -4.8124 0.0086 2 2 3 -3.5600 0.0112 2 2 4 3.7629 0.0097 2 2 5 0.8575 -0.0103 2 2 6 -0.6593 0.0062 2 2 7 -1.0421 -0.0032 2 2 8 0.7268 0.0077 2 2 9 -0.6405 0.0218 2 3 0 13.2423 0.0242 2 3 1 3.0593 -0.0098 2 3 2 -5.7617 0.0162 2 3 3 4.9626 0.0048 2 3 4 -0.0109 -0.0031 2 3 5 0.1222 -0.0087 2 3 6 -0.6328 0.0103 2 3 7 -0.8813 -0.0124 2 3 8 0.7835 0.0241 2 3 9 0.9432 0.0329 2 4 0 22.6556 -0.0064 2 4 1 14.5933 0.0018 2 4 2 1.7493 -0.0015 2 4 3 -5.6386 -0.0003 2 4 4 3.6983 -0.0058 2 4 5 0.3351 0.0081 2 4 6 0.5105 0.0093 2 4 7 -0.3751 0.0081 2 4 8 1.4926 -0.0062 2 4 9 0.3776 0.0752 2 5 0 15.6915 0.0063 2 5 1 7.1140 -0.0141 2 5 2 -7.6745 0.0209 2 5 3 3.3392 -0.0001 2 5 4 -0.4000 0.0027 2 5 5 -0.9917 -0.0036 2 5 6 0.7238 -0.0044 2 5 7 -1.3684 -0.0003 2 5 8 -0.9307 -0.0261 2 5 9 0.3897 0.0125 2 6 0 6.7246 -0.0011 2 6 1 7.5222 -0.0080 2 6 2 6.5094 0.0000 2 6 3 -6.6441 -0.0039 2 6 4 2.2211 0.0026 2 6 5 1.1578 -0.0059 2 6 6 0.1224 -0.0067 2 6 7 0.5099 -0.0014 2 6 8 -1.9540 0.0066 2 6 9 -1.0001 -0.0100 2 7 0 5.9058 -0.0052 2 7 1 10.7766 -0.0161 2 7 2 -7.3276 0.0119 2 7 3 1.9830 -0.0060 2 7 4 0.8373 -0.0048 2 7 5 -0.8694 0.0020 2 7 6 0.1288 -0.0109 2 7 7 -0.6909 -0.0059 2 7 8 -2.1402 -0.0505 2 7 9 -1.4060 -0.0864 2 8 0 1.6776 0.0115 2 8 1 0.9092 0.0013 2 8 2 7.4752 0.0067 2 8 3 -5.0456 -0.0032 2 8 4 -0.3840 0.0243 2 8 5 0.5031 -0.0135 2 8 6 2.3095 -0.0122 2 8 7 0.9644 0.0079 2 8 8 -3.0110 0.0209 2 8 9 -3.6514 0.0054 2 9 0 -1.6530 0.0023 2 9 1 8.2560 -0.0082 2 9 2 -4.2536 0.0067 2 9 3 0.7571 -0.0096 2 9 4 0.8249 -0.0075 2 9 5 1.3090 -0.0037 2 9 6 -0.9994 0.0053 2 9 7 -0.3113 -0.0038 2 9 8 -0.1958 0.0030 2 9 9 -1.1566 -0.1416 2 10 0 -0.5492 -0.0042 2 10 1 -1.9486 0.0087 2 10 2 5.8369 0.0033 2 10 3 -1.0857 0.0067 2 10 4 -0.0444 0.0121 2 10 5 -2.4297 -0.0047 2 10 6 1.8457 -0.0021 2 10 7 0.7002 0.0192 2 10 8 -2.1110 -0.0059 2 11 0 -2.4799 -0.0027 2 11 1 5.3567 -0.0062 2 11 2 -1.1243 0.0025 2 11 3 1.6925 -0.0082 2 11 4 0.2146 -0.0041 2 11 5 0.3486 -0.0019 2 11 6 0.0781 0.0080 2 11 7 -0.8905 -0.0156 2 11 8 2.0123 -0.0348 2 12 0 -1.6464 -0.0145 2 12 1 -3.2055 0.0051 2 12 2 2.7897 0.0036 2 12 3 0.6538 0.0155 2 12 4 1.5916 -0.0068 2 12 5 -1.2973 0.0045 2 12 6 -1.7086 -0.0070 2 12 7 -0.4878 -0.0048 2 12 8 -2.9880 -0.0007 2 13 0 -4.0080 -0.0034 2 13 1 3.4252 -0.0046 2 13 2 -1.2710 -0.0117 2 13 3 0.9757 0.0031 2 13 4 0.1599 -0.0082 2 13 5 -1.5234 0.0065 2 13 6 1.2106 0.0067 2 13 7 -0.0931 -0.0189 2 13 8 2.3842 -0.1368 2 14 0 -0.0082 -0.0067 2 14 1 -2.9320 -0.0030 2 14 2 0.2092 0.0039 2 14 3 -0.5177 0.0065 2 14 4 -0.0045 -0.0019 2 14 5 1.0096 0.0051 2 14 6 -0.8008 -0.0152 2 14 7 -0.2238 -0.0523 2 15 0 -3.0972 0.0063 2 15 1 0.8698 0.0013 2 15 2 -2.0051 -0.0085 2 15 3 -1.3587 0.0111 2 15 4 -3.8670 0.0009 2 15 5 -1.2603 0.0114 2 15 6 2.4178 -0.0068 2 15 7 0.3404 -0.0147 2 16 0 1.4827 0.0031 2 16 1 -0.4652 0.0050 2 16 2 -0.7546 -0.0072 2 16 3 -0.8103 -0.0007 2 16 4 -1.7750 0.0036 2 16 5 -1.9977 -0.0147 2 16 6 1.1576 -0.0322 2 17 0 1.6001 -0.0084 2 17 1 -0.1936 -0.0187 2 17 2 -0.7847 -0.0017 2 17 3 0.8187 0.0016 2 17 4 -7.4605 0.0108 2 17 5 -3.3710 0.0078 2 17 6 3.5423 -0.0190 2 18 0 0.8932 0.0020 2 18 1 1.2993 0.0100 2 18 2 -0.8043 -0.0061 2 18 3 0.5600 0.0025 2 18 4 -0.1256 0.0047 2 18 5 -4.1114 -0.0165 2 19 0 2.1925 -0.0137 2 19 1 0.9999 -0.0351 2 19 2 0.8968 -0.0205 2 19 3 4.6933 -0.0042 2 19 4 -3.5856 -0.0016 2 19 5 -4.6242 -0.0042 2 20 0 1.9461 -0.0038 2 20 1 1.0320 -0.0066 2 20 2 -1.1405 0.0105 2 20 3 1.1084 0.0046 2 20 4 1.3932 0.0028 2 21 0 -0.4948 0.0059 2 21 1 0.7886 -0.0139 2 21 2 1.6190 -0.0244 2 21 3 4.8180 0.0043 2 22 0 3.2670 -0.0049 2 22 1 1.3191 -0.0148 2 22 2 -1.9821 0.0080 3 0 0 43.3542 0.0844 3 0 2 -2.0395 0.0179 3 0 4 1.4366 0.0040 3 0 6 -2.0314 -0.0117 3 0 8 -2.0921 0.0100 3 1 0 6.2102 0.0490 3 1 1 -6.6249 -0.0333 3 1 2 -3.6413 0.0055 3 1 3 7.2827 0.0063 3 1 4 0.6515 -0.0222 3 1 5 -2.3400 -0.0099 3 1 6 -0.4448 -0.0167 3 1 7 -2.0938 -0.0130 3 1 8 -0.4022 0.0080 3 1 9 -2.8597 -0.0027 3 2 0 32.0515 0.0298 3 2 1 6.2593 -0.0021 3 2 2 -0.9880 0.0091 3 2 3 -1.3907 -0.0098 3 2 4 1.5276 0.0086 3 2 5 0.8670 -0.0045 3 2 6 -0.4414 -0.0024 3 2 7 -0.0049 -0.0047 3 2 8 0.9537 0.0121 3 2 9 -1.0957 -0.0373 3 3 0 16.3275 0.0463 3 3 1 -2.5346 -0.0150 3 3 2 -8.2477 0.0078 3 3 3 4.4580 0.0053 3 3 4 0.9978 0.0007 3 3 5 -1.2059 -0.0061 3 3 6 -0.4270 0.0052 3 3 7 0.2150 -0.0170 3 3 8 0.0793 0.0350 3 3 9 -1.2116 -0.0087 3 4 0 14.9618 -0.0063 3 4 1 4.7907 -0.0093 3 4 2 1.8346 0.0009 3 4 3 -2.8300 -0.0164 3 4 4 1.5266 0.0003 3 4 5 0.1734 0.0099 3 4 6 0.2293 0.0104 3 4 7 -0.5314 -0.0092 3 4 8 2.6099 0.0117 3 4 9 -0.4049 0.0212 3 5 0 15.7417 0.0009 3 5 1 5.6029 -0.0073 3 5 2 -9.1703 0.0097 3 5 3 2.4220 -0.0051 3 5 4 1.5669 -0.0009 3 5 5 -1.9339 -0.0054 3 5 6 0.8842 -0.0064 3 5 7 -0.8565 -0.0121 3 5 8 0.0320 -0.0093 3 5 9 -0.6112 -0.0145 3 6 0 8.5923 0.0059 3 6 1 -0.2529 0.0029 3 6 2 4.0098 0.0133 3 6 3 -3.5565 -0.0101 3 6 4 0.8458 0.0094 3 6 5 0.4486 -0.0023 3 6 6 0.0189 -0.0073 3 6 7 -0.4642 -0.0176 3 6 8 -1.4005 0.0053 3 6 9 -1.0133 0.0121 3 7 0 5.0669 -0.0014 3 7 1 10.0624 -0.0074 3 7 2 -8.3410 0.0100 3 7 3 0.4755 -0.0047 3 7 4 2.8361 -0.0124 3 7 5 -0.8567 -0.0161 3 7 6 1.1036 -0.0053 3 7 7 -1.5869 -0.0126 3 7 8 -1.9634 -0.0356 3 7 9 -0.8249 -0.1107 3 8 0 5.8438 0.0074 3 8 1 -2.5233 0.0119 3 8 2 3.9498 0.0158 3 8 3 -3.2373 -0.0024 3 8 4 0.3076 0.0233 3 8 5 -0.4726 -0.0069 3 8 6 2.1290 -0.0109 3 8 7 0.8365 -0.0080 3 8 8 -2.8488 -0.0116 3 8 9 -3.1005 0.0454 3 9 0 -1.7157 0.0132 3 9 1 8.4642 -0.0077 3 9 2 -4.8762 0.0085 3 9 3 -0.7901 -0.0075 3 9 4 1.1333 -0.0067 3 9 5 2.1161 -0.0224 3 9 6 0.3302 0.0152 3 9 7 -0.6991 -0.0086 3 9 8 -1.2314 0.0177 3 10 0 2.2704 -0.0035 3 10 1 -2.5018 0.0069 3 10 2 3.3831 0.0101 3 10 3 -1.9341 0.0004 3 10 4 0.6660 0.0147 3 10 5 -2.6469 -0.0114 3 10 6 1.3003 0.0045 3 10 7 0.7148 -0.0092 3 10 8 -1.4814 -0.0265 3 11 0 -2.7634 -0.0038 3 11 1 5.6140 -0.0064 3 11 2 -1.1070 -0.0009 3 11 3 0.6192 -0.0113 3 11 4 -0.7372 -0.0038 3 11 5 -0.0353 -0.0139 3 11 6 0.7208 0.0166 3 11 7 -1.9522 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7 2 0.6855 0.0091 13 7 3 -1.6615 0.0032 13 7 4 1.6171 0.0058 13 7 5 1.9624 -0.0375 13 7 6 5.5709 -0.0071 13 7 7 -3.4144 -0.1191 13 8 0 0.3192 0.0223 13 8 1 -0.0482 0.0118 13 8 2 -1.3914 0.0201 13 8 3 1.5455 0.0211 13 8 4 -1.9207 0.0043 13 8 5 3.0357 -0.0310 13 8 6 -2.0602 0.0677 13 8 7 2.1458 0.0178 13 9 0 -0.6962 0.0177 13 9 1 -1.0343 0.0327 13 9 2 3.1151 0.0260 13 9 3 -1.3736 0.0055 13 9 4 3.3764 0.0133 13 9 5 -1.6535 -0.0388 13 9 6 5.3410 0.0380 13 9 7 1.9234 -0.1065 13 10 0 1.9264 0.0101 13 10 1 1.9972 0.0141 13 10 2 -0.2166 0.0267 13 10 3 4.0372 -0.0106 13 10 4 -2.6521 0.0180 13 10 5 -0.4245 -0.0291 13 10 6 -0.5702 -0.0154 13 11 0 -1.2173 0.0068 13 11 1 -3.8951 0.0302 13 11 2 2.1973 -0.0027 13 11 3 -0.8421 -0.0007 13 11 4 1.3356 -0.0256 13 11 5 -1.4720 -0.0046 13 11 6 -2.4145 0.0272 13 12 0 0.8926 0.0012 13 12 1 -0.3671 -0.0129 13 12 2 -1.1904 0.0034 13 12 3 2.4944 -0.0235 13 12 4 -0.5457 -0.0208 13 12 5 -3.3836 0.0651 13 12 6 0.5863 -0.0481 13 13 0 -1.9501 -0.0123 13 13 1 -4.6880 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-0.0242 20 3 2 -0.7589 -0.0183 20 3 3 0.0334 -0.0416 20 3 4 -5.6428 -0.0515 20 3 5 1.3854 -0.0287 20 4 0 -0.1903 0.0027 20 4 1 -2.0999 -0.0167 20 4 2 -4.5262 0.0052 20 4 3 -2.9174 0.0318 20 4 4 -4.2706 0.0132 20 4 5 0.0985 -0.1443 20 5 0 2.3815 0.0014 20 5 1 0.5601 -0.0108 20 5 2 2.4951 0.0220 20 5 3 0.3264 -0.0429 20 5 4 -3.0676 -0.0368 20 5 5 0.1373 -0.0896 20 6 0 -1.4426 0.0047 20 6 1 1.0712 0.0051 20 6 2 -6.0386 0.0340 20 6 3 -0.6233 -0.0122 20 6 4 -1.3808 0.0055 20 7 0 0.3053 0.0218 20 7 1 -0.7359 -0.0067 20 7 2 2.2836 0.0186 20 7 3 1.1072 -0.0283 20 7 4 0.6597 0.0382 20 8 0 -3.6288 0.0001 20 8 1 -0.3870 -0.0480 20 8 2 -2.1471 -0.0182 20 8 3 -2.1546 -0.0734 20 8 4 1.4038 0.0061 20 9 0 -0.1336 0.0063 20 9 1 -1.9758 -0.0256 20 9 2 -0.7736 -0.0493 20 9 3 -0.1365 -0.0439 20 9 4 0.5232 0.0505 20 10 0 -0.6979 -0.0092 20 10 1 -4.1223 -0.0186 20 10 2 0.4145 -0.1013 20 10 3 -2.9747 -0.1693 20 11 0 1.8233 -0.0089 20 11 1 -2.0771 -0.0223 20 11 2 -2.1930 -0.0026 20 11 3 -1.3164 -0.0308 20 12 0 2.8324 -0.0188 20 12 1 -1.7638 0.1137 20 12 2 -0.0459 -0.0140 20 13 0 3.4346 0.0491 20 13 1 -1.5570 0.0087 20 13 2 -0.8388 0.1133 20 14 0 1.4643 -0.0026 20 14 1 1.7505 0.1270 20 15 0 2.8900 0.1176 21 0 0 1.4956 0.0107 21 0 2 -0.1602 0.0114 21 0 4 -0.2650 0.0984 21 1 0 0.3038 0.0296 21 1 1 -0.3508 0.0051 21 1 2 -1.0223 0.0085 21 1 3 0.8495 -0.0505 21 1 4 -2.2611 -0.0559 21 1 5 3.5966 0.0678 21 2 0 0.4591 -0.0071 21 2 1 -3.0416 0.0156 21 2 2 -0.9430 0.0243 21 2 3 -6.1834 0.0404 21 2 4 -2.0108 0.0260 21 3 0 0.7148 -0.0065 21 3 1 -0.1996 -0.0345 21 3 2 0.2771 0.0205 21 3 3 -0.4760 -0.0688 21 3 4 -4.2518 -0.1848 21 4 0 0.0284 -0.0221 21 4 1 -2.1357 0.0228 21 4 2 -4.3529 0.0015 21 4 3 -4.8470 0.0380 21 4 4 -3.8639 0.0243 21 5 0 1.3932 0.0207 21 5 1 -2.1316 -0.0062 21 5 2 2.7465 0.0423 21 5 3 -0.0064 -0.0219 21 5 4 -2.5695 -0.1417 21 6 0 -0.7800 -0.0124 21 6 1 1.9294 0.0408 21 6 2 -6.0026 0.0417 21 6 3 -2.0655 0.0001 21 6 4 -1.6523 0.0072 21 7 0 0.9927 0.0310 21 7 1 -2.2969 0.0304 21 7 2 1.2102 0.0340 21 7 3 0.7566 0.0099 21 7 4 -0.0605 0.0110 21 8 0 -3.3010 0.0176 21 8 1 1.0069 -0.0320 21 8 2 -1.9664 0.0043 21 8 3 -2.0419 -0.0481 21 9 0 -1.1012 -0.0105 21 9 1 -1.1850 -0.0463 21 9 2 -1.0704 -0.0513 21 9 3 -0.4663 -0.0092 21 10 0 -2.1693 -0.0150 21 10 1 -3.8953 -0.0185 21 10 2 0.9173 -0.1124 21 10 3 -2.0404 -0.1525 21 11 0 -0.1269 0.0105 21 11 1 -1.9358 -0.0916 21 11 2 -1.8400 -0.0683 21 12 0 0.7826 -0.0925 21 12 1 -3.6185 0.1121 21 12 2 0.3233 -0.0529 21 13 0 3.5697 0.0949 21 13 1 -1.4674 -0.0051 21 14 0 0.9129 -0.0881 22 0 0 -0.3753 0.0198 22 0 2 -0.6795 0.0084 22 0 4 -0.7759 0.1526 22 1 0 0.0556 0.0752 22 1 1 -0.0246 0.0029 22 1 2 -1.0789 0.0197 22 1 3 -1.0085 -0.0089 22 1 4 -1.4179 -0.0811 22 2 0 -0.4555 0.0081 22 2 1 -1.9033 0.0482 22 2 2 -0.8752 0.0304 22 2 3 -6.0709 0.0141 22 2 4 -1.7936 0.1278 22 3 0 -0.6319 0.0093 22 3 1 -0.6529 -0.0371 22 3 2 -0.0559 0.0414 22 3 3 -1.7193 -0.0602 22 3 4 -2.2394 -0.2563 22 4 0 -0.4277 -0.0301 22 4 1 -0.4758 0.0423 22 4 2 -3.0258 0.0119 22 4 3 -5.3462 -0.0325 22 4 4 -2.5951 0.0505 22 5 0 0.2426 0.0343 22 5 1 -4.3245 0.0034 22 5 2 1.3120 0.0496 22 5 3 -1.0704 -0.0016 22 5 4 -1.0408 -0.2149 22 6 0 -0.8724 0.0049 22 6 1 2.5198 0.0684 22 6 2 -4.5568 0.0582 22 6 3 -2.6884 -0.0277 22 7 0 1.7040 0.0418 22 7 1 -3.4173 0.0796 22 7 2 -0.7420 0.0435 22 7 3 -0.3988 0.0383 22 8 0 -2.0588 0.0638 22 8 1 1.6199 0.0170 22 8 2 -1.6822 0.0503 22 8 3 -1.6192 -0.0192 22 9 0 -0.7994 0.0083 22 9 1 0.3026 -0.0295 22 9 2 -1.2241 -0.0276 22 10 0 -2.4204 -0.0256 22 10 1 -2.7234 -0.0100 22 10 2 0.8020 -0.0678 22 11 0 -1.5505 0.0575 22 11 1 -0.5253 -0.1237 22 12 0 -1.3629 -0.1574 22 12 1 -4.0616 0.0547 23 0 0 -2.2806 0.0202 23 0 2 -1.6748 0.0414 23 1 0 -0.0673 0.0690 23 1 1 -0.0408 -0.0081 23 1 2 -1.4807 0.0029 23 1 3 -3.1535 0.0747 23 2 0 -1.1376 0.0357 23 2 1 -0.6549 0.0319 23 2 2 -1.1582 0.0573 23 2 3 -4.5803 -0.0237 23 3 0 -1.2648 -0.0074 23 3 1 -0.4478 -0.0329 23 3 2 -1.3305 0.0233 23 3 3 -3.0077 -0.0164 23 4 0 -0.7972 -0.0191 23 4 1 1.0202 0.0254 23 4 2 -1.6792 0.0344 23 4 3 -4.0043 -0.1200 23 5 0 -0.6141 0.0166 23 5 1 -4.5301 -0.0014 23 5 2 -0.7300 0.0319 23 5 3 -1.9097 -0.0058 23 6 0 -1.4943 0.0363 23 6 1 1.9087 0.0660 23 6 2 -3.0373 0.0699 23 6 3 -2.0926 -0.0748 23 7 0 1.9100 0.0479 23 7 1 -3.4570 0.1050 23 7 2 -2.4169 0.0353 23 8 0 -0.7109 0.1113 23 8 1 0.7728 0.0624 23 8 2 -1.8719 0.0831 23 9 0 0.2926 0.0558 23 9 1 1.4190 0.0205 23 9 2 -1.0989 0.0053 23 10 0 -1.1317 -0.0179 23 10 1 -1.4257 0.0064 23 11 0 -1.7625 0.1024 24 0 0 -3.4804 0.0061 24 0 2 -2.8735 0.1039 24 1 0 -0.4272 -0.0068 24 1 1 0.1182 -0.0116 24 1 2 -1.6808 -0.0251 24 1 3 -4.1164 0.1325 24 2 0 -1.1350 0.0531 24 2 1 -0.2643 -0.0217 24 2 2 -1.9184 0.1029 24 2 3 -2.4656 -0.0246 24 3 0 -1.6164 -0.0578 24 3 1 0.4936 -0.0236 24 3 2 -2.1477 -0.0114 24 4 0 -0.4956 -0.0146 24 4 1 1.3865 -0.0071 24 4 2 -1.1737 0.0543 24 5 0 -1.0579 -0.0202 24 5 1 -2.8444 -0.0215 24 5 2 -1.8055 0.0066 24 6 0 -2.1583 0.0393 24 6 1 0.5193 0.0371 24 6 2 -2.1923 0.0630 24 7 0 1.3010 0.0474 24 7 1 -2.4924 0.0882 24 8 0 -0.1387 0.1244 24 8 1 -0.7538 0.0691 24 9 0 0.9029 0.0955 25 0 0 -3.2326 -0.0228 25 0 2 -3.6610 0.1514 25 1 0 -1.1386 -0.1033 25 1 1 0.4695 0.0054 25 1 2 -1.3383 -0.0367 25 2 0 -0.3914 0.0365 25 2 1 -0.4149 -0.0683 25 2 2 -2.6275 0.1366 25 3 0 -2.0218 -0.0991 25 3 1 1.4371 -0.0082 25 3 2 -1.7808 -0.0240 25 4 0 0.2477 -0.0373 25 4 1 1.0933 -0.0224 25 5 0 -1.0098 -0.0380 25 5 1 -0.5819 -0.0355 25 6 0 -2.3666 0.0016 25 6 1 -0.4608 0.0073 25 7 0 0.2523 0.0445 26 0 0 -1.8140 -0.0565 26 1 0 -1.7360 -0.1534 26 1 1 0.5950 0.0385 26 2 0 0.4652 -0.0123 26 3 0 -2.1591 -0.0960 26 4 0 0.7080 -0.0754 0 0 0 0.0 0.0 ; _shelx_fab_checksum 3314 _olex2_submission_original_sample_id RuAQNA _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.37934(2) 0.44174(2) 0.57699(4) 0.01182(9) Uani 1 1 d . . . . . Cl1 Cl 0.39368(5) 0.39832(6) 0.28235(11) 0.0199(2) Uani 1 1 d . . . . . O1 O 0.37053(12) 0.55180(14) 0.4649(3) 0.0161(5) Uani 1 1 d . . . . . N1 N 0.27647(15) 0.42885(16) 0.4839(4) 0.0149(7) Uani 1 1 d . . . . . N2 N 0.25215(16) 0.21507(19) 0.4756(4) 0.0224(8) Uani 1 1 d . . . . . C27 C 0.48499(18) 0.4272(2) 0.6959(5) 0.0158(8) Uani 1 1 d . . . . . H27 H 0.523955 0.433548 0.646900 0.019 Uiso 1 1 calc R . . . . C1 C 0.31831(18) 0.5900(2) 0.3903(5) 0.0138(8) Uani 1 1 d . . . . . C11 C 0.23699(18) 0.4831(2) 0.4059(4) 0.0135(8) Uani 1 1 d . . . . . H11 H 0.192251 0.468600 0.374585 0.016 Uiso 1 1 calc R . . . . C26 C 0.45752(17) 0.4910(2) 0.7754(4) 0.0148(8) Uani 1 1 d . . . . . H26 H 0.478994 0.539243 0.777680 0.018 Uiso 1 1 calc R . . . . C10 C 0.25225(18) 0.5615(2) 0.3614(5) 0.0149(8) Uani 1 1 d . . . . . C22 C 0.45317(18) 0.3527(2) 0.6903(5) 0.0157(8) Uani 1 1 d . . . . . C9 C 0.19777(18) 0.6123(2) 0.2786(5) 0.0161(8) Uani 1 1 d . . . . . C20 C 0.27675(19) 0.2858(2) 0.4646(5) 0.0192(8) Uani 1 1 d . . . . . H20 H 0.317720 0.290509 0.424709 0.023 Uiso 1 1 calc R . . . . C23 C 0.39469(18) 0.3449(2) 0.7687(4) 0.0155(8) Uani 1 1 d . . . . . H23 H 0.374059 0.296240 0.769398 0.019 Uiso 1 1 calc R . . . . C25 C 0.39815(18) 0.4847(2) 0.8525(4) 0.0157(8) Uani 1 1 d . . . . . C2 C 0.33050(19) 0.6680(2) 0.3355(5) 0.0181(8) Uani 1 1 d . . . . . H2 H 0.373991 0.687716 0.357256 0.022 Uiso 1 1 calc R . . . . C12 C 0.24492(18) 0.3557(2) 0.5098(5) 0.0150(8) Uani 1 1 d . . . . . C19 C 0.19217(19) 0.2092(2) 0.5353(5) 0.0210(9) Uani 1 1 d . . . . . C24 C 0.36705(18) 0.4101(2) 0.8462(4) 0.0132(8) Uani 1 1 d . . . . . H24 H 0.327768 0.403843 0.893799 0.016 Uiso 1 1 calc R . . . . C21 C 0.47987(19) 0.2842(2) 0.6023(5) 0.0215(9) Uani 1 1 d . . . . . H21A H 0.445353 0.245306 0.575890 0.032 Uiso 1 1 calc GR . . . . H21B H 0.517335 0.262255 0.680374 0.032 Uiso 1 1 calc GR . . . . H21C H 0.494095 0.300904 0.493877 0.032 Uiso 1 1 calc GR . . . . C14 C 0.15650(19) 0.2746(2) 0.5834(5) 0.0183(8) Uani 1 1 d . . . . . C28 C 0.36852(19) 0.5533(2) 0.9399(5) 0.0191(8) Uani 1 1 d . . . . . H28 H 0.376489 0.543205 1.068225 0.023 Uiso 1 1 calc R . . . . C4 C 0.21272(19) 0.6886(2) 0.2223(5) 0.0175(8) Uani 1 1 d . . . . . C13 C 0.18615(18) 0.3498(2) 0.5710(5) 0.0189(8) Uani 1 1 d . . . . . H13 H 0.165070 0.394439 0.605003 0.023 Uiso 1 1 calc R . . . . C30 C 0.4023(2) 0.6303(2) 0.9118(5) 0.0231(9) Uani 1 1 d . . . . . H30A H 0.449327 0.626533 0.957873 0.035 Uiso 1 1 calc GR . . . . H30B H 0.382664 0.671239 0.972881 0.035 Uiso 1 1 calc GR . . . . H30C H 0.396392 0.641946 0.786974 0.035 Uiso 1 1 calc GR . . . . C29 C 0.29261(19) 0.5597(2) 0.8836(5) 0.0253(9) Uani 1 1 d . . . . . H29A H 0.282553 0.569076 0.757773 0.038 Uiso 1 1 calc GR . . . . H29B H 0.275850 0.602370 0.945965 0.038 Uiso 1 1 calc GR . . . . H29C H 0.271733 0.511800 0.911578 0.038 Uiso 1 1 calc GR . . . . C15 C 0.0943(2) 0.2645(2) 0.6391(5) 0.0252(9) Uani 1 1 d . . . . . H15 H 0.071026 0.307576 0.672358 0.030 Uiso 1 1 calc R . . . . C3 C 0.28067(19) 0.7138(2) 0.2530(5) 0.0204(9) Uani 1 1 d . . . . . H3 H 0.291032 0.763454 0.215016 0.024 Uiso 1 1 calc R . . . . C16 C 0.0681(2) 0.1908(2) 0.6442(5) 0.0280(10) Uani 1 1 d . . . . . H16 H 0.026799 0.184187 0.681602 0.034 Uiso 1 1 calc R . . . . C18 C 0.1632(2) 0.1333(2) 0.5420(5) 0.0279(10) Uani 1 1 d . . . . . H18 H 0.185947 0.089353 0.510873 0.034 Uiso 1 1 calc R . . . . C8 C 0.12893(19) 0.5918(2) 0.2542(5) 0.0238(9) Uani 1 1 d . . . . . H8 H 0.116856 0.542975 0.293131 0.029 Uiso 1 1 calc R . . . . C17 C 0.1022(2) 0.1254(2) 0.5942(5) 0.0275(10) Uani 1 1 d . . . . . H17 H 0.083071 0.075927 0.596637 0.033 Uiso 1 1 calc R . . . . C6 C 0.0957(2) 0.7151(2) 0.1174(5) 0.0283(10) Uani 1 1 d . . . . . H6 H 0.062107 0.748469 0.063167 0.034 Uiso 1 1 calc R . . . . C5 C 0.1613(2) 0.7381(2) 0.1406(5) 0.0247(9) Uani 1 1 d . . . . . H5 H 0.172102 0.787462 0.101626 0.030 Uiso 1 1 calc R . . . . C7 C 0.0795(2) 0.6413(2) 0.1754(5) 0.0292(10) Uani 1 1 d . . . . . H7 H 0.034843 0.625440 0.160660 0.035 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01298(15) 0.01271(16) 0.00973(14) 0.00104(13) 0.00169(10) -0.00103(13) Cl1 0.0257(5) 0.0237(5) 0.0109(4) 0.0001(4) 0.0049(4) 0.0012(4) O1 0.0169(13) 0.0165(14) 0.0141(12) 0.0021(11) 0.0005(10) -0.0013(11) N1 0.0168(16) 0.0134(17) 0.0145(15) -0.0002(13) 0.0022(13) -0.0040(13) N2 0.0213(18) 0.0231(19) 0.0201(17) 0.0008(15) -0.0050(14) 0.0008(15) C27 0.0118(19) 0.020(2) 0.0142(18) 0.0068(16) -0.0012(15) -0.0011(15) C1 0.0166(19) 0.0124(18) 0.0121(17) -0.0015(15) 0.0018(15) -0.0001(15) C11 0.0110(18) 0.017(2) 0.0111(17) 0.0003(16) -0.0009(14) 0.0002(15) C26 0.0145(19) 0.0113(19) 0.0168(18) 0.0013(16) -0.0029(15) -0.0037(15) C10 0.0207(19) 0.0115(18) 0.0125(17) -0.0007(16) 0.0027(15) 0.0021(16) C22 0.018(2) 0.015(2) 0.0125(18) 0.0052(16) -0.0007(15) 0.0040(16) C9 0.019(2) 0.016(2) 0.0139(18) 0.0002(16) 0.0061(15) 0.0007(16) C20 0.014(2) 0.024(2) 0.0190(19) -0.0018(18) -0.0010(16) -0.0038(17) C23 0.023(2) 0.0101(19) 0.0112(17) 0.0037(15) -0.0034(15) -0.0034(16) C25 0.020(2) 0.017(2) 0.0092(17) 0.0011(16) -0.0010(15) -0.0006(16) C2 0.021(2) 0.015(2) 0.0184(19) 0.0031(17) 0.0025(16) -0.0020(17) C12 0.0154(19) 0.0147(19) 0.0121(17) 0.0019(15) -0.0059(15) -0.0045(15) C19 0.021(2) 0.027(2) 0.0113(18) 0.0041(17) -0.0078(16) -0.0027(18) C24 0.0151(19) 0.0157(19) 0.0087(17) 0.0026(15) 0.0016(15) -0.0005(15) C21 0.025(2) 0.019(2) 0.020(2) -0.0010(17) 0.0032(17) 0.0029(18) C14 0.019(2) 0.019(2) 0.0145(19) 0.0021(16) -0.0034(16) -0.0006(17) C28 0.024(2) 0.018(2) 0.0145(18) -0.0035(17) 0.0006(16) 0.0025(18) C4 0.025(2) 0.016(2) 0.0118(18) -0.0004(16) 0.0032(16) 0.0046(17) C13 0.021(2) 0.019(2) 0.0158(19) 0.0027(16) -0.0016(16) -0.0007(17) C30 0.031(2) 0.016(2) 0.021(2) 0.0008(17) 0.0008(18) 0.0024(18) C29 0.026(2) 0.030(2) 0.021(2) -0.0066(19) 0.0058(17) 0.005(2) C15 0.024(2) 0.032(3) 0.019(2) -0.0011(19) 0.0028(18) -0.0046(19) C3 0.028(2) 0.013(2) 0.021(2) 0.0045(17) 0.0063(18) -0.0023(17) C16 0.023(2) 0.035(3) 0.025(2) 0.006(2) -0.0010(18) -0.009(2) C18 0.032(3) 0.023(2) 0.024(2) 0.0043(19) -0.0069(19) -0.004(2) C8 0.021(2) 0.024(2) 0.026(2) 0.0005(19) 0.0005(18) 0.0001(18) C17 0.031(2) 0.022(2) 0.027(2) 0.0083(19) -0.0072(19) -0.0111(19) C6 0.029(2) 0.022(2) 0.031(2) 0.004(2) -0.0047(19) 0.0081(19) C5 0.033(3) 0.019(2) 0.021(2) 0.0021(18) 0.0031(19) 0.0052(19) C7 0.019(2) 0.032(3) 0.033(2) 0.003(2) -0.0057(19) 0.0039(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ru1 Cl1 84.86(7) . . ? O1 Ru1 N1 86.60(10) . . ? O1 Ru1 C27 106.74(12) . . ? O1 Ru1 C26 86.56(11) . . ? O1 Ru1 C22 142.99(12) . . ? O1 Ru1 C23 163.05(11) . . ? O1 Ru1 C25 94.67(11) . . ? O1 Ru1 C24 127.05(12) . . ? N1 Ru1 Cl1 85.10(8) . . ? N1 Ru1 C27 166.65(12) . . ? N1 Ru1 C26 147.81(12) . . ? N1 Ru1 C22 129.14(12) . . ? N1 Ru1 C23 99.91(12) . . ? N1 Ru1 C25 111.56(12) . . ? N1 Ru1 C24 92.02(12) . . ? C27 Ru1 Cl1 95.39(10) . . ? C27 Ru1 C22 37.69(13) . . ? C27 Ru1 C25 68.71(14) . . ? C26 Ru1 Cl1 125.48(10) . . ? C26 Ru1 C27 37.50(13) . . ? C26 Ru1 C22 67.91(13) . . ? C26 Ru1 C23 79.59(13) . . ? C26 Ru1 C25 37.99(13) . . ? C26 Ru1 C24 67.70(13) . . ? C22 Ru1 Cl1 88.71(9) . . ? C23 Ru1 Cl1 111.14(9) . . ? C23 Ru1 C27 67.42(13) . . ? C23 Ru1 C22 37.48(13) . . ? C23 Ru1 C25 68.39(13) . . ? C25 Ru1 Cl1 163.30(10) . . ? C25 Ru1 C22 81.62(13) . . ? C24 Ru1 Cl1 147.81(10) . . ? C24 Ru1 C27 80.44(13) . . ? C24 Ru1 C22 68.43(13) . . ? C24 Ru1 C23 37.82(13) . . ? C24 Ru1 C25 37.85(13) . . ? C1 O1 Ru1 130.8(2) . . ? C11 N1 Ru1 125.5(2) . . ? C11 N1 C12 115.5(3) . . ? C12 N1 Ru1 119.0(2) . . ? C20 N2 C19 117.0(3) . . ? Ru1 C27 H27 130.6 . . ? C26 C27 Ru1 70.4(2) . . ? C26 C27 H27 120.1 . . ? C26 C27 C22 119.9(3) . . ? C22 C27 Ru1 71.6(2) . . ? C22 C27 H27 120.1 . . ? O1 C1 C10 125.6(3) . . ? O1 C1 C2 115.6(3) . . ? C10 C1 C2 118.8(3) . . ? N1 C11 H11 115.3 . . ? N1 C11 C10 129.5(3) . . ? C10 C11 H11 115.3 . . ? Ru1 C26 H26 129.9 . . ? C27 C26 Ru1 72.1(2) . . ? C27 C26 H26 118.7 . . ? C27 C26 C25 122.6(3) . . ? C25 C26 Ru1 72.0(2) . . ? C25 C26 H26 118.7 . . ? C1 C10 C11 121.7(3) . . ? C1 C10 C9 119.4(3) . . ? C11 C10 C9 118.9(3) . . ? C27 C22 Ru1 70.7(2) . . ? C27 C22 C21 121.3(3) . . ? C23 C22 Ru1 70.8(2) . . ? C23 C22 C27 118.5(3) . . ? C23 C22 C21 120.2(3) . . ? C21 C22 Ru1 129.4(3) . . ? C4 C9 C10 119.5(3) . . ? C8 C9 C10 124.4(3) . . ? C8 C9 C4 116.0(3) . . ? N2 C20 H20 117.8 . . ? N2 C20 C12 124.4(3) . . ? C12 C20 H20 117.8 . . ? Ru1 C23 H23 131.4 . . ? C22 C23 Ru1 71.7(2) . . ? C22 C23 H23 119.5 . . ? C22 C23 C24 121.0(3) . . ? C24 C23 Ru1 70.3(2) . . ? C24 C23 H23 119.5 . . ? C26 C25 Ru1 70.00(19) . . ? C26 C25 C28 122.8(3) . . ? C24 C25 Ru1 70.13(19) . . ? C24 C25 C26 116.9(3) . . ? C24 C25 C28 120.3(3) . . ? C28 C25 Ru1 131.1(3) . . ? C1 C2 H2 119.1 . . ? C3 C2 C1 121.7(4) . . ? C3 C2 H2 119.1 . . ? C20 C12 N1 118.0(3) . . ? C13 C12 N1 123.4(3) . . ? C13 C12 C20 118.5(3) . . ? N2 C19 C14 123.1(4) . . ? N2 C19 C18 118.1(4) . . ? C14 C19 C18 118.8(4) . . ? Ru1 C24 H24 129.1 . . ? C23 C24 Ru1 71.89(19) . . ? C23 C24 C25 121.2(3) . . ? C23 C24 H24 119.4 . . ? C25 C24 Ru1 72.02(19) . . ? C25 C24 H24 119.4 . . ? C22 C21 H21A 109.5 . . ? C22 C21 H21B 109.5 . . ? C22 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C14 C13 117.3(3) . . ? C15 C14 C19 120.1(4) . . ? C15 C14 C13 122.6(4) . . ? C25 C28 H28 106.8 . . ? C25 C28 C29 112.4(3) . . ? C30 C28 C25 113.0(3) . . ? C30 C28 H28 106.8 . . ? C30 C28 C29 110.7(3) . . ? C29 C28 H28 106.8 . . ? C9 C4 C3 118.4(3) . . ? C5 C4 C9 120.6(4) . . ? C5 C4 C3 121.0(4) . . ? C12 C13 C14 119.6(4) . . ? C12 C13 H13 120.2 . . ? C14 C13 H13 120.2 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C14 C15 H15 120.2 . . ? C16 C15 C14 119.6(4) . . ? C16 C15 H15 120.2 . . ? C2 C3 C4 122.0(4) . . ? C2 C3 H3 119.0 . . ? C4 C3 H3 119.0 . . ? C15 C16 H16 119.5 . . ? C15 C16 C17 121.1(4) . . ? C17 C16 H16 119.5 . . ? C19 C18 H18 120.1 . . ? C17 C18 C19 119.8(4) . . ? C17 C18 H18 120.1 . . ? C9 C8 H8 118.8 . . ? C7 C8 C9 122.4(4) . . ? C7 C8 H8 118.8 . . ? C16 C17 H17 119.7 . . ? C18 C17 C16 120.7(4) . . ? C18 C17 H17 119.7 . . ? C5 C6 H6 120.2 . . ? C5 C6 C7 119.5(4) . . ? C7 C6 H6 120.2 . . ? C4 C5 H5 119.5 . . ? C6 C5 C4 121.1(4) . . ? C6 C5 H5 119.5 . . ? C8 C7 C6 120.3(4) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 Cl1 2.4243(9) . ? Ru1 O1 2.059(2) . ? Ru1 N1 2.096(3) . ? Ru1 C27 2.194(4) . ? Ru1 C26 2.171(3) . ? Ru1 C22 2.205(3) . ? Ru1 C23 2.193(3) . ? Ru1 C25 2.197(3) . ? Ru1 C24 2.172(3) . ? O1 C1 1.291(4) . ? N1 C11 1.301(4) . ? N1 C12 1.429(4) . ? N2 C20 1.313(5) . ? N2 C19 1.365(5) . ? C27 H27 0.9300 . ? C27 C26 1.403(5) . ? C27 C22 1.421(5) . ? C1 C10 1.404(5) . ? C1 C2 1.428(5) . ? C11 H11 0.9300 . ? C11 C10 1.426(5) . ? C26 H26 0.9300 . ? C26 C25 1.422(5) . ? C10 C9 1.462(5) . ? C22 C23 1.413(5) . ? C22 C21 1.492(5) . ? C9 C4 1.419(5) . ? C9 C8 1.417(5) . ? C20 H20 0.9300 . ? C20 C12 1.424(5) . ? C23 H23 0.9300 . ? C23 C24 1.415(5) . ? C25 C24 1.417(5) . ? C25 C28 1.516(5) . ? C2 H2 0.9300 . ? C2 C3 1.347(5) . ? C12 C13 1.347(5) . ? C19 C14 1.409(5) . ? C19 C18 1.425(5) . ? C24 H24 0.9300 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C14 C13 1.425(5) . ? C14 C15 1.399(5) . ? C28 H28 0.9800 . ? C28 C30 1.511(5) . ? C28 C29 1.528(5) . ? C4 C3 1.421(5) . ? C4 C5 1.405(5) . ? C13 H13 0.9300 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C15 H15 0.9300 . ? C15 C16 1.367(5) . ? C3 H3 0.9300 . ? C16 H16 0.9300 . ? C16 C17 1.398(6) . ? C18 H18 0.9300 . ? C18 C17 1.361(6) . ? C8 H8 0.9300 . ? C8 C7 1.370(5) . ? C17 H17 0.9300 . ? C6 H6 0.9300 . ? C6 C5 1.367(6) . ? C6 C7 1.391(6) . ? C5 H5 0.9300 . ? C7 H7 0.9300 . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.443 180.3 44.0 ? 2 0.000 0.500 -0.377 180.3 44.0 ?