#------------------------------------------------------------------------------ #$Date: 2020-08-29 04:44:17 +0300 (Sat, 29 Aug 2020) $ #$Revision: 255728 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705310.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_7705310 loop_ _publ_author_name 'Gallardo-Villagr\'an, Manuel' 'Rivada-Wheelaghan, Orestes' 'Rahaman, Wahidur' 'Fayzullin, Robert R.' 'Khusnutdinova, Julia R.' _publ_section_title ; Proton-responsive naphthyridinone-based RuII complexes and their reactivity with water and alcohols ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02505D _journal_year 2020 _chemical_formula_moiety 'C30 H44 N4 O4 P2 Ru, 2(H2 O)' _chemical_formula_sum 'C30 H48 N4 O6 P2 Ru' _chemical_formula_weight 723.73 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-06-14 deposited with the CCDC. 2020-08-25 downloaded from the CCDC. ; _cell_angle_alpha 80.8486(4) _cell_angle_beta 83.2392(4) _cell_angle_gamma 85.1904(4) _cell_formula_units_Z 4 _cell_length_a 11.47028(6) _cell_length_b 16.11962(8) _cell_length_c 17.90744(9) _cell_measurement_reflns_used 215831 _cell_measurement_temperature 94(2) _cell_measurement_theta_max 32.4960 _cell_measurement_theta_min 2.4800 _cell_volume 3238.98(3) _computing_cell_refinement 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)' _computing_molecular_graphics ; WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009); ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009); enCIFer (Allen, 2004) ; _computing_publication_material ; WinGX (Farrugia, 2012); PLATON (Spek, 2009); ORTEP-3 (Farrugia, 2012); Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004) ; _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick, 2015)' _diffrn_ambient_temperature 94(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.957 _diffrn_measurement_device_type 'XtaLAB Pro: Kappa dual offset/far' _diffrn_measurement_method '\w scans' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0369 _diffrn_reflns_av_unetI/netI 0.0140 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.957 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 395133 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.957 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.380 _diffrn_reflns_theta_min 2.235 _diffrn_source 'microfocus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.631 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.241 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015). Numerical absorption correction based on gaussian integration over a multifaceted crystal model. Empirical absorption correction using spherical harmonics, frame scaling and detector area scaling, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.484 _exptl_crystal_description prism _exptl_crystal_F_000 1512 _exptl_crystal_recrystallization_method 'from a concentrated aqueous toluene solution at -20 \%C' _exptl_crystal_size_max 0.294 _exptl_crystal_size_mid 0.238 _exptl_crystal_size_min 0.213 _refine_diff_density_max 0.756 _refine_diff_density_min -0.689 _refine_diff_density_rms 0.062 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 855 _refine_ls_number_reflns 22203 _refine_ls_number_restraints 120 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0226 _refine_ls_R_factor_gt 0.0206 _refine_ls_shift/su_max 0.013 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+2.0903P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0512 _refine_ls_wR_factor_ref 0.0518 _reflns_Friedel_coverage 0.000 _reflns_number_gt 20928 _reflns_number_total 22203 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02505d2.cif _cod_data_source_block jk421 _cod_database_code 7705310 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.836 _shelx_estimated_absorpt_t_max 0.877 _shelx_res_file ; TITL jk421 in P-1 shelx.res created by SHELXL-2018/3 at 17:06:15 on 10-Apr-2020 CELL 0.71073 11.470281 16.119613 17.907441 80.8486 83.2392 85.1904 ZERR 4.00 0.000060 0.000078 0.000090 0.0004 0.0004 0.0004 LATT 1 SFAC C H N O P RU UNIT 120 192 16 24 8 4 MERG 2 MORE -1 SADI O1 H11 O1 H12 O2 H21 O2 H22 O3 H31 O3 H32 O4 H41 O4 H42 = O3A H3A1 O3A H3A2 O4A H4A1 O4A H4A2 O3B H3B1 O3B H3B2 O4B H4B1 O4B H4B2 HTAB O1 O2A HTAB O1 O1B HTAB O3 O1A HTAB O3 O1 HTAB O2 O2A HTAB O2 O1B HTAB O4 O2 HTAB O4 O2B HTAB O3A N12A HTAB O3A O3 HTAB O4A N22A HTAB O4A O3 HTAB O3B N22B HTAB O3B O4 HTAB O4B N12B HTAB O4B N22B FMAP 2 PLAN 60 SIZE 0.213 0.238 0.294 ACTA BOND $H CONF LIST 4 L.S. 20 TEMP -179.15 WGHT 0.020200 2.090300 FVAR 0.28379 RU1A 6 0.345485 0.477645 0.253016 11.00000 0.00575 0.00728 = 0.00755 -0.00157 -0.00092 -0.00034 P1A 5 0.431895 0.367258 0.323907 11.00000 0.00837 0.00822 = 0.00836 -0.00152 -0.00138 -0.00006 P2A 5 0.284580 0.400492 0.171860 11.00000 0.00897 0.01026 = 0.00851 -0.00214 -0.00149 -0.00145 O1A 4 0.444607 0.769610 0.118560 11.00000 0.02282 0.01329 = 0.01551 0.00158 -0.00551 -0.00171 O2A 4 0.210501 0.640533 0.480342 11.00000 0.01986 0.01634 = 0.01517 -0.00689 -0.00189 -0.00074 O3A 4 0.268836 0.595051 0.189108 11.00000 0.01142 0.01130 = 0.01533 -0.00084 -0.00332 -0.00028 H3A1 2 0.334830 0.613311 0.172918 11.00000 0.04394 H3A2 2 0.243158 0.625196 0.221038 11.00000 0.02676 O4A 4 0.392728 0.565930 0.323913 11.00000 0.01025 0.01042 = 0.01251 -0.00346 -0.00088 -0.00002 H4A1 2 0.329088 0.567721 0.351504 11.00000 0.03471 H4A2 2 0.392754 0.612312 0.297411 11.00000 0.02911 N11A 3 0.523615 0.487794 0.201687 11.00000 0.00816 0.01113 = 0.00890 -0.00262 -0.00084 -0.00110 N12A 3 0.485246 0.629311 0.153814 11.00000 0.01217 0.01172 = 0.01089 -0.00095 -0.00187 -0.00250 N21A 3 0.163540 0.472117 0.302685 11.00000 0.00758 0.00983 = 0.01072 -0.00132 -0.00086 -0.00062 N22A 3 0.183899 0.560183 0.391354 11.00000 0.01055 0.01147 = 0.01211 -0.00354 -0.00005 0.00000 C11A 1 0.562979 0.340831 0.260111 11.00000 0.00990 0.01117 = 0.01264 -0.00299 -0.00118 0.00162 AFIX 23 H11A 2 0.626391 0.313369 0.290319 11.00000 -1.20000 H11B 2 0.543673 0.301388 0.226969 11.00000 -1.20000 AFIX 0 C12A 1 0.603051 0.420926 0.212443 11.00000 0.00943 0.01322 = 0.00919 -0.00375 -0.00139 -0.00009 C13A 1 0.722021 0.423732 0.183827 11.00000 0.00835 0.01912 = 0.01358 -0.00527 -0.00113 0.00118 AFIX 43 H13A 2 0.773591 0.374459 0.190411 11.00000 -1.20000 AFIX 0 C14A 1 0.763496 0.498368 0.146152 11.00000 0.00865 0.02337 = 0.01416 -0.00539 0.00094 -0.00295 AFIX 43 H14A 2 0.844172 0.501385 0.127163 11.00000 -1.20000 AFIX 0 C15A 1 0.685834 0.569529 0.136142 11.00000 0.01065 0.01830 = 0.01042 -0.00389 0.00032 -0.00489 C16A 1 0.720393 0.649975 0.097679 11.00000 0.01578 0.02108 = 0.01241 -0.00418 0.00195 -0.00936 AFIX 43 H16A 2 0.800147 0.656717 0.077870 11.00000 -1.20000 AFIX 0 C17A 1 0.640530 0.716262 0.089365 11.00000 0.02083 0.01686 = 0.01027 -0.00239 0.00036 -0.00966 AFIX 43 H17A 2 0.664059 0.769123 0.062993 11.00000 -1.20000 AFIX 0 C18A 1 0.518455 0.707135 0.120631 11.00000 0.01838 0.01432 = 0.00741 -0.00080 -0.00341 -0.00522 C19A 1 0.564927 0.562916 0.163168 11.00000 0.01014 0.01319 = 0.00766 -0.00251 -0.00127 -0.00321 C21A 1 0.146603 0.364110 0.222968 11.00000 0.01083 0.01222 = 0.01195 -0.00273 -0.00142 -0.00345 AFIX 23 H21A 2 0.091790 0.356850 0.186078 11.00000 -1.20000 H21B 2 0.161740 0.308829 0.254498 11.00000 -1.20000 AFIX 0 C22A 1 0.091764 0.426266 0.272788 11.00000 0.00982 0.01139 = 0.01140 -0.00064 -0.00196 -0.00228 C23A 1 -0.030762 0.431043 0.289160 11.00000 0.00899 0.01614 = 0.02078 -0.00267 -0.00255 -0.00305 AFIX 43 H23A 2 -0.077395 0.398946 0.265515 11.00000 -1.20000 AFIX 0 C24A 1 -0.083339 0.482365 0.339589 11.00000 0.00789 0.01765 = 0.02627 -0.00380 0.00024 -0.00166 AFIX 43 H24A 2 -0.166546 0.487360 0.350123 11.00000 -1.20000 AFIX 0 C25A 1 -0.012572 0.526935 0.374995 11.00000 0.00913 0.01240 = 0.01817 -0.00191 0.00179 0.00034 C26A 1 -0.058767 0.576583 0.432614 11.00000 0.01185 0.01314 = 0.02282 -0.00260 0.00506 0.00091 AFIX 43 H26A 2 -0.141354 0.582840 0.445861 11.00000 -1.20000 AFIX 0 C27A 1 0.014360 0.614544 0.468216 11.00000 0.01691 0.01163 = 0.01814 -0.00302 0.00572 0.00098 AFIX 43 H27A 2 -0.016669 0.646864 0.506857 11.00000 -1.20000 AFIX 0 C28A 1 0.140788 0.605927 0.447365 11.00000 0.01533 0.00976 = 0.01179 -0.00137 0.00097 0.00109 C29A 1 0.111477 0.520604 0.356481 11.00000 0.00861 0.00923 = 0.01179 -0.00062 0.00031 0.00032 C31A 1 0.362625 0.265732 0.353611 11.00000 0.01499 0.00948 = 0.01269 -0.00088 -0.00205 -0.00185 AFIX 13 H31A 2 0.343406 0.247844 0.305752 11.00000 -1.20000 AFIX 0 C32A 1 0.244591 0.274618 0.403151 11.00000 0.01591 0.01660 = 0.01512 0.00085 -0.00003 -0.00499 AFIX 137 H32A 2 0.259175 0.273779 0.456109 11.00000 -1.50000 H32B 2 0.197115 0.227746 0.400000 11.00000 -1.50000 H32C 2 0.202274 0.327991 0.384911 11.00000 -1.50000 AFIX 0 C33A 1 0.443433 0.193876 0.390395 11.00000 0.02264 0.01076 = 0.02502 0.00175 -0.00345 0.00100 AFIX 137 H33A 2 0.516012 0.187445 0.356414 11.00000 -1.50000 H33B 2 0.403248 0.141335 0.399305 11.00000 -1.50000 H33C 2 0.462635 0.206968 0.438952 11.00000 -1.50000 AFIX 0 C41A 1 0.500490 0.384741 0.408251 11.00000 0.01298 0.01207 = 0.01047 -0.00235 -0.00392 0.00037 AFIX 13 H41A 2 0.536178 0.328826 0.430408 11.00000 -1.20000 AFIX 0 C42A 1 0.412131 0.414763 0.470873 11.00000 0.02060 0.01873 = 0.01149 -0.00466 0.00056 -0.00265 AFIX 137 H42A 2 0.383909 0.473169 0.454527 11.00000 -1.50000 H42B 2 0.450450 0.411452 0.517465 11.00000 -1.50000 H42C 2 0.345448 0.378894 0.480731 11.00000 -1.50000 AFIX 0 C43A 1 0.601304 0.443778 0.387446 11.00000 0.01168 0.01703 = 0.01619 -0.00514 -0.00457 -0.00094 AFIX 137 H43A 2 0.658971 0.422083 0.349168 11.00000 -1.50000 H43B 2 0.639431 0.446849 0.433025 11.00000 -1.50000 H43C 2 0.569933 0.500126 0.366853 11.00000 -1.50000 AFIX 0 C51A 1 0.243696 0.457370 0.078501 11.00000 0.01436 0.01574 = 0.01060 -0.00078 -0.00380 -0.00305 AFIX 13 H51A 2 0.242632 0.413752 0.044678 11.00000 -1.20000 AFIX 0 C52A 1 0.336421 0.518334 0.039853 11.00000 0.02083 0.02096 = 0.01148 0.00067 -0.00191 -0.00660 AFIX 137 H52A 2 0.326416 0.569736 0.063353 11.00000 -1.50000 H52B 2 0.326681 0.532643 -0.014426 11.00000 -1.50000 H52C 2 0.415299 0.491501 0.045986 11.00000 -1.50000 AFIX 0 C53A 1 0.120318 0.502274 0.083319 11.00000 0.01670 0.02167 = 0.02082 0.00205 -0.00770 -0.00011 AFIX 137 H53A 2 0.061885 0.460970 0.102851 11.00000 -1.50000 H53B 2 0.103822 0.530181 0.032564 11.00000 -1.50000 H53C 2 0.116430 0.544355 0.117619 11.00000 -1.50000 AFIX 0 C61A 1 0.358300 0.301393 0.142502 11.00000 0.01505 0.01386 = 0.01284 -0.00564 -0.00188 0.00033 AFIX 13 H61A 2 0.390718 0.268642 0.188630 11.00000 -1.20000 AFIX 0 C62A 1 0.463682 0.318262 0.082071 11.00000 0.01602 0.02454 = 0.01599 -0.00923 0.00054 0.00016 AFIX 137 H62A 2 0.435427 0.345797 0.034091 11.00000 -1.50000 H62B 2 0.507168 0.264800 0.074322 11.00000 -1.50000 H62C 2 0.515683 0.354953 0.099248 11.00000 -1.50000 AFIX 0 C63A 1 0.273493 0.244872 0.117168 11.00000 0.02284 0.01633 = 0.01861 -0.00818 -0.00205 -0.00374 AFIX 137 H63A 2 0.214090 0.227798 0.159599 11.00000 -1.50000 H63B 2 0.317719 0.194717 0.101433 11.00000 -1.50000 H63C 2 0.234641 0.276092 0.074330 11.00000 -1.50000 AFIX 0 RU1B 6 0.159861 1.018215 0.740862 11.00000 0.00711 0.00678 = 0.00653 -0.00097 -0.00159 0.00008 P1B 5 0.025236 1.112938 0.787154 11.00000 0.00889 0.00892 = 0.00940 -0.00192 -0.00078 0.00048 P2B 5 0.312799 1.099378 0.726936 11.00000 0.00867 0.00969 = 0.00819 -0.00133 -0.00132 -0.00127 O1B 4 0.303308 0.865525 0.512199 11.00000 0.01497 0.01462 = 0.01491 -0.00555 -0.00021 0.00094 O2B 4 0.059380 0.720685 0.852133 11.00000 0.01846 0.01219 = 0.01846 -0.00066 -0.00328 -0.00347 O3B 4 0.019445 0.930923 0.752973 11.00000 0.01245 0.00994 = 0.01325 -0.00091 -0.00365 -0.00096 H3B1 2 0.048286 0.898098 0.787066 11.00000 0.04719 H3B2 2 0.024061 0.901953 0.718624 11.00000 0.03543 O4B 4 0.268352 0.912226 0.699289 11.00000 0.01277 0.01139 = 0.01032 -0.00198 -0.00177 0.00109 H4B1 2 0.245978 0.922663 0.655702 11.00000 0.04294 H4B2 2 0.236106 0.871098 0.723199 11.00000 0.03091 N11B 3 0.090819 1.068895 0.634745 11.00000 0.00843 0.00865 = 0.00887 -0.00106 -0.00226 -0.00052 N12B 3 0.195099 0.965368 0.571078 11.00000 0.01019 0.01053 = 0.00940 -0.00253 -0.00162 -0.00034 N21B 3 0.234843 0.968067 0.844525 11.00000 0.01021 0.01003 = 0.00849 -0.00095 -0.00185 0.00077 N22B 3 0.142612 0.843475 0.852927 11.00000 0.01338 0.01004 = 0.01147 0.00015 -0.00263 -0.00067 C11B 1 -0.015054 1.180776 0.700585 11.00000 0.01242 0.01019 = 0.01194 -0.00164 -0.00255 0.00208 AFIX 23 H11C 2 -0.100374 1.197160 0.706685 11.00000 -1.20000 H11D 2 0.027819 1.232773 0.693060 11.00000 -1.20000 AFIX 0 C12B 1 0.013312 1.137487 0.631660 11.00000 0.00936 0.00891 = 0.01171 -0.00053 -0.00184 -0.00110 C13B 1 -0.034372 1.175435 0.565143 11.00000 0.01152 0.01075 = 0.01422 0.00067 -0.00456 -0.00072 AFIX 43 H13B 2 -0.094120 1.219823 0.566908 11.00000 -1.20000 AFIX 0 C14B 1 0.005799 1.148072 0.497122 11.00000 0.01245 0.01300 = 0.01191 0.00200 -0.00531 -0.00322 AFIX 43 H14B 2 -0.021830 1.175637 0.450958 11.00000 -1.20000 AFIX 0 C15B 1 0.087797 1.079141 0.497271 11.00000 0.01110 0.01193 = 0.00881 0.00054 -0.00286 -0.00346 C16B 1 0.136681 1.047133 0.429277 11.00000 0.01450 0.01742 = 0.00848 -0.00011 -0.00231 -0.00532 AFIX 43 H16B 2 0.116488 1.074928 0.381199 11.00000 -1.20000 AFIX 0 C17B 1 0.211277 0.977663 0.433334 11.00000 0.01438 0.01814 = 0.00882 -0.00340 0.00004 -0.00514 AFIX 43 H17B 2 0.245691 0.957712 0.388072 11.00000 -1.20000 AFIX 0 C18B 1 0.238949 0.933376 0.506980 11.00000 0.01005 0.01345 = 0.01105 -0.00396 -0.00046 -0.00353 C19B 1 0.124312 1.037250 0.567362 11.00000 0.00873 0.00972 = 0.00892 -0.00118 -0.00184 -0.00243 C21B 1 0.341356 1.096514 0.826263 11.00000 0.01228 0.01217 = 0.01059 -0.00213 -0.00346 -0.00165 AFIX 23 H21C 2 0.424898 1.106318 0.828315 11.00000 -1.20000 H21D 2 0.291774 1.141403 0.848821 11.00000 -1.20000 AFIX 0 C22B 1 0.313582 1.011838 0.870418 11.00000 0.01111 0.01231 = 0.00931 -0.00203 -0.00223 0.00050 C23B 1 0.370823 0.981030 0.935178 11.00000 0.01582 0.01715 = 0.01223 -0.00156 -0.00652 -0.00117 AFIX 43 H23B 2 0.424049 1.014521 0.951832 11.00000 -1.20000 AFIX 0 C24B 1 0.349892 0.901996 0.974803 11.00000 0.01627 0.01845 = 0.01086 -0.00039 -0.00574 0.00134 AFIX 43 H24B 2 0.387375 0.880815 1.019181 11.00000 -1.20000 AFIX 0 C25B 1 0.272377 0.853886 0.948181 11.00000 0.01277 0.01376 = 0.00943 0.00002 -0.00203 0.00210 C26B 1 0.248198 0.769589 0.982639 11.00000 0.01682 0.01449 = 0.01104 0.00226 -0.00196 0.00325 AFIX 43 H26B 2 0.282765 0.744909 1.027314 11.00000 -1.20000 AFIX 0 C27B 1 0.176570 0.725261 0.951829 11.00000 0.01870 0.01182 = 0.01438 0.00268 -0.00129 0.00159 AFIX 43 H27B 2 0.161295 0.669418 0.974867 11.00000 -1.20000 AFIX 0 C28B 1 0.122449 0.762341 0.883507 11.00000 0.01286 0.01087 = 0.01232 0.00017 0.00062 0.00080 C29B 1 0.215598 0.887786 0.882619 11.00000 0.01100 0.01074 = 0.00870 -0.00100 -0.00037 0.00121 C31B 1 -0.116643 1.073808 0.836674 11.00000 0.01091 0.01435 = 0.01784 -0.00309 0.00212 -0.00085 AFIX 13 H31B 2 -0.157238 1.120887 0.862058 11.00000 -1.20000 AFIX 0 C32B 1 -0.098754 0.998924 0.900163 11.00000 0.02141 0.01943 = 0.01669 0.00017 0.00416 -0.00416 AFIX 137 H32D 2 -0.078073 0.947406 0.877594 11.00000 -1.50000 H32E 2 -0.171638 0.992378 0.934453 11.00000 -1.50000 H32F 2 -0.035162 1.009306 0.928867 11.00000 -1.50000 AFIX 0 C33B 1 -0.201045 1.052386 0.783193 11.00000 0.01222 0.01751 = 0.03121 -0.00430 -0.00465 -0.00141 AFIX 137 H33D 2 -0.215232 1.101452 0.744614 11.00000 -1.50000 H33E 2 -0.275755 1.037054 0.812585 11.00000 -1.50000 H33F 2 -0.166069 1.004967 0.758214 11.00000 -1.50000 AFIX 0 C41B 1 0.053976 1.192098 0.847456 11.00000 0.01303 0.01255 = 0.01218 -0.00448 -0.00090 0.00045 AFIX 13 H41B 2 0.132831 1.213108 0.827119 11.00000 -1.20000 AFIX 0 C42B 1 0.063091 1.153334 0.930884 11.00000 0.01950 0.01988 = 0.01261 -0.00479 -0.00223 0.00112 AFIX 137 H42D 2 -0.015120 1.139186 0.955506 11.00000 -1.50000 H42E 2 0.094314 1.193938 0.957403 11.00000 -1.50000 H42F 2 0.115891 1.102161 0.932938 11.00000 -1.50000 AFIX 0 C43B 1 -0.033949 1.269640 0.842626 11.00000 0.02029 0.01428 = 0.01852 -0.00667 -0.00164 0.00344 AFIX 137 H43D 2 -0.027279 1.300126 0.790561 11.00000 -1.50000 H43E 2 -0.016548 1.306726 0.877690 11.00000 -1.50000 H43F 2 -0.114089 1.251515 0.856547 11.00000 -1.50000 AFIX 0 C51B 1 0.297427 1.213395 0.690041 11.00000 0.01309 0.01082 = 0.01209 -0.00094 -0.00025 -0.00267 AFIX 13 H51B 2 0.221668 1.235411 0.715812 11.00000 -1.20000 AFIX 0 C52B 1 0.285321 1.230743 0.604654 11.00000 0.02139 0.01538 = 0.01464 0.00318 -0.00606 -0.00429 AFIX 137 H52D 2 0.362720 1.222662 0.576172 11.00000 -1.50000 H52E 2 0.253643 1.288843 0.590909 11.00000 -1.50000 H52F 2 0.231849 1.191831 0.592213 11.00000 -1.50000 AFIX 0 C53B 1 0.393084 1.265521 0.708244 11.00000 0.02367 0.01620 = 0.01565 -0.00261 -0.00254 -0.00882 AFIX 137 H53D 2 0.404557 1.251127 0.762264 11.00000 -1.50000 H53E 2 0.369034 1.325573 0.696863 11.00000 -1.50000 H53F 2 0.466917 1.253243 0.677261 11.00000 -1.50000 AFIX 0 C61B 1 0.457275 1.062434 0.680532 11.00000 0.00931 0.01602 = 0.01536 -0.00422 0.00021 -0.00185 AFIX 13 H61B 2 0.511010 1.109206 0.675586 11.00000 -1.20000 AFIX 0 C62B 1 0.450154 1.042744 0.599999 11.00000 0.01608 0.01906 = 0.01410 -0.00361 0.00288 -0.00124 AFIX 137 H62D 2 0.413949 0.989136 0.603402 11.00000 -1.50000 H62E 2 0.529551 1.038737 0.573241 11.00000 -1.50000 H62F 2 0.402425 1.087811 0.572034 11.00000 -1.50000 AFIX 0 C63B 1 0.513669 0.985708 0.729198 11.00000 0.01201 0.02277 = 0.02019 -0.00597 -0.00446 0.00349 AFIX 137 H63D 2 0.525602 1.000593 0.778598 11.00000 -1.50000 H63E 2 0.589671 0.968465 0.703100 11.00000 -1.50000 H63F 2 0.461685 0.939155 0.736919 11.00000 -1.50000 AFIX 0 O1 4 0.348152 0.766189 0.399237 11.00000 0.03223 0.02695 = 0.02010 -0.01259 0.00950 -0.01048 H11 2 0.317465 0.724305 0.421888 11.00000 0.03946 H12 2 0.334716 0.800820 0.429115 11.00000 0.03872 O2 4 0.217666 0.727368 0.605195 11.00000 0.02721 0.01600 = 0.01504 -0.00281 -0.00092 0.00142 H21 2 0.207368 0.697283 0.573813 11.00000 0.03241 H22 2 0.246726 0.769776 0.581921 11.00000 0.03263 O3 4 0.300879 0.736275 0.258503 11.00000 0.01956 0.01673 = 0.02165 -0.00494 -0.00120 -0.00221 H31 2 0.342205 0.753617 0.219460 11.00000 0.03012 H32 2 0.318927 0.754264 0.294450 11.00000 0.03240 O4 4 0.030904 0.784387 0.696625 11.00000 0.02709 0.01445 = 0.01633 -0.00242 -0.00114 -0.00013 H41 2 0.088980 0.763229 0.672589 11.00000 0.03830 H42 2 0.040800 0.763331 0.740951 11.00000 0.03135 HKLF 4 REM jk421 in P-1 REM wR2 = 0.0518, GooF = S = 1.050, Restrained GooF = 1.049 for all data REM R1 = 0.0206 for 20928 Fo > 4sig(Fo) and 0.0226 for all 22203 data REM 855 parameters refined using 120 restraints END WGHT 0.0202 2.0904 REM Highest difference peak 0.756, deepest hole -0.689, 1-sigma level 0.062 Q1 1 0.9440 0.6481 -0.0144 11.00000 0.05 0.76 Q2 1 0.0452 1.1127 0.4984 11.00000 0.05 0.54 Q3 1 0.1071 1.0608 0.5325 11.00000 0.05 0.52 Q4 1 0.7230 0.5314 0.1382 11.00000 0.05 0.49 Q5 1 -0.0110 1.1597 0.5309 11.00000 0.05 0.49 Q6 1 0.0801 0.6082 0.4585 11.00000 0.05 0.49 Q7 1 -0.0170 0.5932 0.4483 11.00000 0.05 0.48 Q8 1 0.6618 0.4263 0.1967 11.00000 0.05 0.48 Q9 1 0.2239 0.9567 0.4699 11.00000 0.05 0.48 Q10 1 0.1146 1.0637 0.4624 11.00000 0.05 0.46 Q11 1 0.5816 0.7142 0.1022 11.00000 0.05 0.45 Q12 1 0.3437 0.9920 0.9033 11.00000 0.05 0.45 Q13 1 0.5226 0.5961 0.1577 11.00000 0.05 0.45 Q14 1 0.0530 1.1037 0.6291 11.00000 0.05 0.45 Q15 1 0.6277 0.5693 0.1468 11.00000 0.05 0.44 Q16 1 0.5660 0.4530 0.2025 11.00000 0.05 0.44 Q17 1 0.3111 0.8755 0.9569 11.00000 0.05 0.44 Q18 1 0.2365 0.8673 0.9178 11.00000 0.05 0.43 Q19 1 0.1478 0.7451 0.9197 11.00000 0.05 0.43 Q20 1 -0.0021 1.1530 0.6684 11.00000 0.05 0.43 Q21 1 0.0492 0.5193 0.3667 11.00000 0.05 0.43 Q22 1 0.1632 1.0008 0.5694 11.00000 0.05 0.43 Q23 1 -0.0165 1.1543 0.5980 11.00000 0.05 0.42 Q24 1 0.3629 0.9399 0.9539 11.00000 0.05 0.42 Q25 1 0.5845 0.3829 0.2385 11.00000 0.05 0.42 Q26 1 0.1009 1.0555 0.6001 11.00000 0.05 0.42 Q27 1 0.2178 0.7479 0.9593 11.00000 0.05 0.42 Q28 1 -0.0529 0.4584 0.3131 11.00000 0.05 0.42 Q29 1 0.1764 1.0129 0.4346 11.00000 0.05 0.41 Q30 1 0.7007 0.6076 0.1155 11.00000 0.05 0.41 Q31 1 0.5459 0.4154 0.3985 11.00000 0.05 0.41 Q32 1 0.7421 0.4605 0.1617 11.00000 0.05 0.41 Q33 1 0.2622 0.4330 0.1182 11.00000 0.05 0.41 Q34 1 0.6825 0.6812 0.0985 11.00000 0.05 0.41 Q35 1 -0.0422 0.5078 0.3540 11.00000 0.05 0.40 Q36 1 0.3972 0.3150 0.3389 11.00000 0.05 0.40 Q37 1 0.0570 1.1752 0.8873 11.00000 0.05 0.40 Q38 1 0.0049 1.2286 0.8473 11.00000 0.05 0.40 Q39 1 0.3377 1.2400 0.6982 11.00000 0.05 0.40 Q40 1 0.2142 0.9518 0.5407 11.00000 0.05 0.40 Q41 1 0.1309 0.8062 0.8662 11.00000 0.05 0.39 Q42 1 0.1756 0.8612 0.8694 11.00000 0.05 0.39 Q43 1 0.1310 0.3934 0.2499 11.00000 0.05 0.39 Q44 1 0.4560 1.0508 0.6419 11.00000 0.05 0.38 Q45 1 0.1848 0.4786 0.0796 11.00000 0.05 0.38 Q46 1 -0.0028 1.1469 0.7372 11.00000 0.05 0.38 Q47 1 -0.0352 0.5545 0.3994 11.00000 0.05 0.38 Q48 1 0.3987 0.4399 0.2453 11.00000 0.05 0.37 Q49 1 0.5467 0.5259 0.1799 11.00000 0.05 0.37 Q50 1 0.2574 0.8135 0.9647 11.00000 0.05 0.37 Q51 1 0.1400 0.4960 0.3327 11.00000 0.05 0.37 Q52 1 0.3284 1.0560 0.8488 11.00000 0.05 0.37 Q53 1 0.5082 0.3499 0.2877 11.00000 0.05 0.36 Q54 1 0.1350 0.9910 0.7101 11.00000 0.05 0.36 Q55 1 0.2229 0.9287 0.8703 11.00000 0.05 0.36 Q56 1 0.5062 0.6626 0.1386 11.00000 0.05 0.36 Q57 1 0.2953 1.2195 0.6493 11.00000 0.05 0.36 Q58 1 0.2167 0.9549 0.6019 11.00000 0.05 0.36 Q59 1 0.1609 0.5808 0.4155 11.00000 0.05 0.36 Q60 1 0.0275 0.4337 0.2826 11.00000 0.05 0.35 ; _shelx_res_checksum 78396 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Ru1A Ru 0.34548(2) 0.47764(2) 0.25302(2) 0.00680(2) Uani 1 1 d . . . . . P1A P 0.43189(2) 0.36726(2) 0.32391(2) 0.00828(4) Uani 1 1 d . . . . . P2A P 0.28458(2) 0.40049(2) 0.17186(2) 0.00908(4) Uani 1 1 d . . . . . O1A O 0.44461(8) 0.76961(5) 0.11856(5) 0.01731(15) Uani 1 1 d . . . . . O2A O 0.21050(7) 0.64053(5) 0.48034(5) 0.01665(15) Uani 1 1 d . . . . . O3A O 0.26884(7) 0.59505(5) 0.18911(4) 0.01269(13) Uani 1 1 d D . . . . H3A1 H 0.3348(13) 0.6133(13) 0.1729(11) 0.044(6) Uiso 1 1 d D . . . . H3A2 H 0.2432(15) 0.6252(10) 0.2210(9) 0.027(4) Uiso 1 1 d D . . . . O4A O 0.39273(6) 0.56593(5) 0.32391(4) 0.01094(12) Uani 1 1 d D . . . . H4A1 H 0.3291(12) 0.5677(12) 0.3515(10) 0.035(5) Uiso 1 1 d D . . . . H4A2 H 0.3928(16) 0.6123(8) 0.2974(9) 0.029(4) Uiso 1 1 d D . . . . N11A N 0.52362(7) 0.48779(5) 0.20169(5) 0.00926(14) Uani 1 1 d . . . . . N12A N 0.48525(8) 0.62931(5) 0.15381(5) 0.01153(15) Uani 1 1 d . . . . . N21A N 0.16354(7) 0.47212(5) 0.30268(5) 0.00941(14) Uani 1 1 d . . . . . N22A N 0.18390(7) 0.56018(5) 0.39135(5) 0.01132(15) Uani 1 1 d . . . . . C11A C 0.56298(9) 0.34083(6) 0.26011(6) 0.01124(16) Uani 1 1 d . . . . . H11A H 0.626391 0.313369 0.290319 0.013 Uiso 1 1 calc R U . . . H11B H 0.543673 0.301388 0.226969 0.013 Uiso 1 1 calc R U . . . C12A C 0.60305(8) 0.42093(6) 0.21244(5) 0.01039(16) Uani 1 1 d . . . . . C13A C 0.72202(9) 0.42373(7) 0.18383(6) 0.01350(18) Uani 1 1 d . . . . . H13A H 0.773591 0.374459 0.190411 0.016 Uiso 1 1 calc R U . . . C14A C 0.76350(9) 0.49837(7) 0.14615(6) 0.01518(18) Uani 1 1 d . . . . . H14A H 0.844172 0.501385 0.127163 0.018 Uiso 1 1 calc R U . . . C15A C 0.68583(9) 0.56953(7) 0.13614(6) 0.01283(17) Uani 1 1 d . . . . . C16A C 0.72039(10) 0.64998(7) 0.09768(6) 0.01606(19) Uani 1 1 d . . . . . H16A H 0.800147 0.656717 0.077870 0.019 Uiso 1 1 calc R U . . . C17A C 0.64053(10) 0.71626(7) 0.08936(6) 0.01563(19) Uani 1 1 d . . . . . H17A H 0.664059 0.769123 0.062993 0.019 Uiso 1 1 calc R U . . . C18A C 0.51845(10) 0.70714(6) 0.12063(5) 0.01306(17) Uani 1 1 d . . . . . C19A C 0.56493(8) 0.56292(6) 0.16317(5) 0.01006(16) Uani 1 1 d . . . . . C21A C 0.14660(9) 0.36411(6) 0.22297(6) 0.01140(16) Uani 1 1 d . . . . . H21A H 0.091790 0.356850 0.186078 0.014 Uiso 1 1 calc R U . . . H21B H 0.161740 0.308829 0.254498 0.014 Uiso 1 1 calc R U . . . C22A C 0.09176(9) 0.42627(6) 0.27279(6) 0.01083(16) Uani 1 1 d . . . . . C23A C -0.03076(9) 0.43104(7) 0.28916(6) 0.01511(18) Uani 1 1 d . . . . . H23A H -0.077395 0.398946 0.265515 0.018 Uiso 1 1 calc R U . . . C24A C -0.08334(9) 0.48236(7) 0.33959(7) 0.0173(2) Uani 1 1 d . . . . . H24A H -0.166546 0.487360 0.350123 0.021 Uiso 1 1 calc R U . . . C25A C -0.01257(9) 0.52694(6) 0.37499(6) 0.01360(18) Uani 1 1 d . . . . . C26A C -0.05877(9) 0.57658(7) 0.43261(7) 0.01660(19) Uani 1 1 d . . . . . H26A H -0.141354 0.582840 0.445861 0.020 Uiso 1 1 calc R U . . . C27A C 0.01436(10) 0.61454(6) 0.46822(6) 0.01619(19) Uani 1 1 d . . . . . H27A H -0.016669 0.646864 0.506857 0.019 Uiso 1 1 calc R U . . . C28A C 0.14079(9) 0.60593(6) 0.44736(6) 0.01263(17) Uani 1 1 d . . . . . C29A C 0.11148(8) 0.52060(6) 0.35648(6) 0.01014(16) Uani 1 1 d . . . . . C31A C 0.36263(9) 0.26573(6) 0.35361(6) 0.01237(17) Uani 1 1 d . . . . . H31A H 0.343406 0.247844 0.305752 0.015 Uiso 1 1 calc R U . . . C32A C 0.24459(10) 0.27462(7) 0.40315(6) 0.01614(19) Uani 1 1 d . . . . . H32A H 0.259175 0.273779 0.456109 0.024 Uiso 1 1 calc R U . . . H32B H 0.197115 0.227746 0.400000 0.024 Uiso 1 1 calc R U . . . H32C H 0.202274 0.327991 0.384911 0.024 Uiso 1 1 calc R U . . . C33A C 0.44343(11) 0.19388(7) 0.39039(7) 0.0200(2) Uani 1 1 d . . . . . H33A H 0.516012 0.187445 0.356414 0.030 Uiso 1 1 calc R U . . . H33B H 0.403248 0.141335 0.399305 0.030 Uiso 1 1 calc R U . . . H33C H 0.462635 0.206968 0.438952 0.030 Uiso 1 1 calc R U . . . C41A C 0.50049(9) 0.38474(6) 0.40825(6) 0.01162(16) Uani 1 1 d . . . . . H41A H 0.536178 0.328826 0.430408 0.014 Uiso 1 1 calc R U . . . C42A C 0.41213(10) 0.41476(7) 0.47087(6) 0.01679(19) Uani 1 1 d . . . . . H42A H 0.383909 0.473169 0.454527 0.025 Uiso 1 1 calc R U . . . H42B H 0.450450 0.411452 0.517465 0.025 Uiso 1 1 calc R U . . . H42C H 0.345448 0.378894 0.480731 0.025 Uiso 1 1 calc R U . . . C43A C 0.60130(9) 0.44378(7) 0.38745(6) 0.01443(18) Uani 1 1 d . . . . . H43A H 0.658971 0.422083 0.349168 0.022 Uiso 1 1 calc R U . . . H43B H 0.639431 0.446849 0.433025 0.022 Uiso 1 1 calc R U . . . H43C H 0.569933 0.500126 0.366853 0.022 Uiso 1 1 calc R U . . . C51A C 0.24370(9) 0.45737(7) 0.07850(6) 0.01338(17) Uani 1 1 d . . . . . H51A H 0.242632 0.413752 0.044678 0.016 Uiso 1 1 calc R U . . . C52A C 0.33642(10) 0.51833(7) 0.03985(6) 0.0178(2) Uani 1 1 d . . . . . H52A H 0.326416 0.569736 0.063353 0.027 Uiso 1 1 calc R U . . . H52B H 0.326681 0.532643 -0.014426 0.027 Uiso 1 1 calc R U . . . H52C H 0.415299 0.491501 0.045986 0.027 Uiso 1 1 calc R U . . . C53A C 0.12032(10) 0.50227(8) 0.08332(7) 0.0199(2) Uani 1 1 d . . . . . H53A H 0.061885 0.460970 0.102851 0.030 Uiso 1 1 calc R U . . . H53B H 0.103822 0.530181 0.032564 0.030 Uiso 1 1 calc R U . . . H53C H 0.116430 0.544355 0.117619 0.030 Uiso 1 1 calc R U . . . C61A C 0.35830(9) 0.30139(6) 0.14250(6) 0.01356(18) Uani 1 1 d . . . . . H61A H 0.390718 0.268642 0.188630 0.016 Uiso 1 1 calc R U . . . C62A C 0.46368(10) 0.31826(8) 0.08207(6) 0.0184(2) Uani 1 1 d . . . . . H62A H 0.435427 0.345797 0.034091 0.028 Uiso 1 1 calc R U . . . H62B H 0.507168 0.264800 0.074322 0.028 Uiso 1 1 calc R U . . . H62C H 0.515683 0.354953 0.099248 0.028 Uiso 1 1 calc R U . . . C63A C 0.27349(11) 0.24487(7) 0.11717(7) 0.0185(2) Uani 1 1 d . . . . . H63A H 0.214090 0.227798 0.159599 0.028 Uiso 1 1 calc R U . . . H63B H 0.317719 0.194717 0.101433 0.028 Uiso 1 1 calc R U . . . H63C H 0.234641 0.276092 0.074330 0.028 Uiso 1 1 calc R U . . . Ru1B Ru 0.15986(2) 1.01822(2) 0.74086(2) 0.00677(2) Uani 1 1 d . . . . . P1B P 0.02524(2) 1.11294(2) 0.78715(2) 0.00909(4) Uani 1 1 d . . . . . P2B P 0.31280(2) 1.09938(2) 0.72694(2) 0.00878(4) Uani 1 1 d . . . . . O1B O 0.30331(7) 0.86552(5) 0.51220(4) 0.01469(14) Uani 1 1 d . . . . . O2B O 0.05938(7) 0.72068(5) 0.85213(5) 0.01631(14) Uani 1 1 d . . . . . O3B O 0.01945(7) 0.93092(5) 0.75297(4) 0.01178(13) Uani 1 1 d D . . . . H3B1 H 0.0483(18) 0.8981(12) 0.7871(10) 0.047(6) Uiso 1 1 d D . . . . H3B2 H 0.0241(17) 0.9020(11) 0.7186(9) 0.035(5) Uiso 1 1 d D . . . . O4B O 0.26835(7) 0.91223(5) 0.69929(4) 0.01152(13) Uani 1 1 d D . . . . H4B1 H 0.2460(18) 0.9227(13) 0.6557(8) 0.043(5) Uiso 1 1 d D . . . . H4B2 H 0.2361(15) 0.8711(9) 0.7232(10) 0.031(5) Uiso 1 1 d D . . . . N11B N 0.09082(7) 1.06890(5) 0.63474(5) 0.00857(14) Uani 1 1 d . . . . . N12B N 0.19510(7) 0.96537(5) 0.57108(5) 0.00990(14) Uani 1 1 d . . . . . N21B N 0.23484(7) 0.96807(5) 0.84453(5) 0.00964(14) Uani 1 1 d . . . . . N22B N 0.14261(8) 0.84347(5) 0.85293(5) 0.01172(15) Uani 1 1 d . . . . . C11B C -0.01505(9) 1.18078(6) 0.70059(6) 0.01158(16) Uani 1 1 d . . . . . H11C H -0.100374 1.197160 0.706685 0.014 Uiso 1 1 calc R U . . . H11D H 0.027819 1.232773 0.693060 0.014 Uiso 1 1 calc R U . . . C12B C 0.01331(8) 1.13749(6) 0.63166(6) 0.01002(16) Uani 1 1 d . . . . . C13B C -0.03437(9) 1.17543(6) 0.56514(6) 0.01219(17) Uani 1 1 d . . . . . H13B H -0.094120 1.219823 0.566908 0.015 Uiso 1 1 calc R U . . . C14B C 0.00580(9) 1.14807(6) 0.49712(6) 0.01242(17) Uani 1 1 d . . . . . H14B H -0.021830 1.175637 0.450958 0.015 Uiso 1 1 calc R U . . . C15B C 0.08780(9) 1.07914(6) 0.49727(5) 0.01054(16) Uani 1 1 d . . . . . C16B C 0.13668(9) 1.04713(7) 0.42928(6) 0.01334(17) Uani 1 1 d . . . . . H16B H 0.116488 1.074928 0.381199 0.016 Uiso 1 1 calc R U . . . C17B C 0.21128(9) 0.97766(7) 0.43333(6) 0.01350(18) Uani 1 1 d . . . . . H17B H 0.245691 0.957712 0.388072 0.016 Uiso 1 1 calc R U . . . C18B C 0.23895(9) 0.93338(6) 0.50698(6) 0.01118(16) Uani 1 1 d . . . . . C19B C 0.12431(8) 1.03725(6) 0.56736(5) 0.00897(15) Uani 1 1 d . . . . . C21B C 0.34136(9) 1.09651(6) 0.82626(6) 0.01141(16) Uani 1 1 d . . . . . H21C H 0.424898 1.106318 0.828315 0.014 Uiso 1 1 calc R U . . . H21D H 0.291774 1.141403 0.848821 0.014 Uiso 1 1 calc R U . . . C22B C 0.31358(9) 1.01184(6) 0.87042(5) 0.01085(16) Uani 1 1 d . . . . . C23B C 0.37082(10) 0.98103(7) 0.93518(6) 0.01473(18) Uani 1 1 d . . . . . H23B H 0.424049 1.014521 0.951832 0.018 Uiso 1 1 calc R U . . . C24B C 0.34989(10) 0.90200(7) 0.97480(6) 0.01519(18) Uani 1 1 d . . . . . H24B H 0.387375 0.880815 1.019181 0.018 Uiso 1 1 calc R U . . . C25B C 0.27238(9) 0.85389(6) 0.94818(6) 0.01228(17) Uani 1 1 d . . . . . C26B C 0.24820(10) 0.76959(7) 0.98264(6) 0.01478(18) Uani 1 1 d . . . . . H26B H 0.282765 0.744909 1.027314 0.018 Uiso 1 1 calc R U . . . C27B C 0.17657(10) 0.72526(7) 0.95183(6) 0.01566(19) Uani 1 1 d . . . . . H27B H 0.161295 0.669418 0.974867 0.019 Uiso 1 1 calc R U . . . C28B C 0.12245(9) 0.76234(6) 0.88351(6) 0.01248(17) Uani 1 1 d . . . . . C29B C 0.21560(9) 0.88779(6) 0.88262(5) 0.01036(16) Uani 1 1 d . . . . . C31B C -0.11664(9) 1.07381(7) 0.83667(6) 0.01459(18) Uani 1 1 d . . . . . H31B H -0.157238 1.120887 0.862058 0.018 Uiso 1 1 calc R U . . . C32B C -0.09875(11) 0.99892(7) 0.90016(7) 0.0198(2) Uani 1 1 d . . . . . H32D H -0.078073 0.947406 0.877594 0.030 Uiso 1 1 calc R U . . . H32E H -0.171638 0.992378 0.934453 0.030 Uiso 1 1 calc R U . . . H32F H -0.035162 1.009306 0.928867 0.030 Uiso 1 1 calc R U . . . C33B C -0.20105(10) 1.05239(7) 0.78319(7) 0.0200(2) Uani 1 1 d . . . . . H33D H -0.215232 1.101452 0.744614 0.030 Uiso 1 1 calc R U . . . H33E H -0.275755 1.037054 0.812585 0.030 Uiso 1 1 calc R U . . . H33F H -0.166069 1.004967 0.758214 0.030 Uiso 1 1 calc R U . . . C41B C 0.05398(9) 1.19210(6) 0.84746(6) 0.01241(17) Uani 1 1 d . . . . . H41B H 0.132831 1.213108 0.827119 0.015 Uiso 1 1 calc R U . . . C42B C 0.06309(10) 1.15333(7) 0.93088(6) 0.01717(19) Uani 1 1 d . . . . . H42D H -0.015120 1.139186 0.955506 0.026 Uiso 1 1 calc R U . . . H42E H 0.094314 1.193938 0.957403 0.026 Uiso 1 1 calc R U . . . H42F H 0.115891 1.102161 0.932938 0.026 Uiso 1 1 calc R U . . . C43B C -0.03395(10) 1.26964(7) 0.84263(6) 0.0175(2) Uani 1 1 d . . . . . H43D H -0.027279 1.300126 0.790561 0.026 Uiso 1 1 calc R U . . . H43E H -0.016548 1.306726 0.877690 0.026 Uiso 1 1 calc R U . . . H43F H -0.114089 1.251515 0.856547 0.026 Uiso 1 1 calc R U . . . C51B C 0.29743(9) 1.21340(6) 0.69004(6) 0.01207(17) Uani 1 1 d . . . . . H51B H 0.221668 1.235411 0.715812 0.014 Uiso 1 1 calc R U . . . C52B C 0.28532(10) 1.23074(7) 0.60465(6) 0.01722(19) Uani 1 1 d . . . . . H52D H 0.362720 1.222662 0.576172 0.026 Uiso 1 1 calc R U . . . H52E H 0.253643 1.288843 0.590909 0.026 Uiso 1 1 calc R U . . . H52F H 0.231849 1.191831 0.592213 0.026 Uiso 1 1 calc R U . . . C53B C 0.39308(11) 1.26552(7) 0.70824(6) 0.0180(2) Uani 1 1 d . . . . . H53D H 0.404557 1.251127 0.762264 0.027 Uiso 1 1 calc R U . . . H53E H 0.369034 1.325573 0.696863 0.027 Uiso 1 1 calc R U . . . H53F H 0.466917 1.253243 0.677261 0.027 Uiso 1 1 calc R U . . . C61B C 0.45728(9) 1.06243(7) 0.68053(6) 0.01342(17) Uani 1 1 d . . . . . H61B H 0.511010 1.109206 0.675586 0.016 Uiso 1 1 calc R U . . . C62B C 0.45015(10) 1.04274(7) 0.60000(6) 0.01665(19) Uani 1 1 d . . . . . H62D H 0.413949 0.989136 0.603402 0.025 Uiso 1 1 calc R U . . . H62E H 0.529551 1.038737 0.573241 0.025 Uiso 1 1 calc R U . . . H62F H 0.402425 1.087811 0.572034 0.025 Uiso 1 1 calc R U . . . C63B C 0.51367(10) 0.98571(7) 0.72920(7) 0.0181(2) Uani 1 1 d . . . . . H63D H 0.525602 1.000593 0.778598 0.027 Uiso 1 1 calc R U . . . H63E H 0.589671 0.968465 0.703100 0.027 Uiso 1 1 calc R U . . . H63F H 0.461685 0.939155 0.736919 0.027 Uiso 1 1 calc R U . . . O1 O 0.34815(9) 0.76619(6) 0.39924(5) 0.02594(19) Uani 1 1 d D . . . . H11 H 0.3175(17) 0.7243(10) 0.4219(11) 0.039(5) Uiso 1 1 d D . . . . H12 H 0.3347(17) 0.8008(11) 0.4291(10) 0.039(5) Uiso 1 1 d D . . . . O2 O 0.21767(8) 0.72737(5) 0.60519(5) 0.01964(16) Uani 1 1 d D . . . . H21 H 0.2074(16) 0.6973(11) 0.5738(9) 0.032(5) Uiso 1 1 d D . . . . H22 H 0.2467(16) 0.7698(9) 0.5819(10) 0.033(5) Uiso 1 1 d D . . . . O3 O 0.30088(8) 0.73628(5) 0.25850(5) 0.01911(16) Uani 1 1 d D . . . . H31 H 0.3422(14) 0.7536(11) 0.2195(8) 0.030(5) Uiso 1 1 d D . . . . H32 H 0.3189(16) 0.7543(11) 0.2945(9) 0.032(5) Uiso 1 1 d D . . . . O4 O 0.03090(8) 0.78439(5) 0.69663(5) 0.01944(16) Uani 1 1 d D . . . . H41 H 0.0890(14) 0.7632(12) 0.6726(10) 0.038(5) Uiso 1 1 d D . . . . H42 H 0.0408(16) 0.7633(11) 0.7410(7) 0.031(5) Uiso 1 1 d D . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1A 0.00575(3) 0.00728(3) 0.00755(3) -0.00157(2) -0.00092(2) -0.00034(2) P1A 0.00837(10) 0.00822(9) 0.00836(10) -0.00152(8) -0.00138(8) -0.00006(8) P2A 0.00897(10) 0.01026(10) 0.00851(10) -0.00214(8) -0.00149(8) -0.00145(8) O1A 0.0228(4) 0.0133(3) 0.0155(4) 0.0016(3) -0.0055(3) -0.0017(3) O2A 0.0199(4) 0.0163(3) 0.0152(3) -0.0069(3) -0.0019(3) -0.0007(3) O3A 0.0114(3) 0.0113(3) 0.0153(3) -0.0008(3) -0.0033(3) -0.0003(2) O4A 0.0103(3) 0.0104(3) 0.0125(3) -0.0035(2) -0.0009(2) 0.0000(2) N11A 0.0082(3) 0.0111(3) 0.0089(3) -0.0026(3) -0.0008(3) -0.0011(3) N12A 0.0122(4) 0.0117(4) 0.0109(4) -0.0010(3) -0.0019(3) -0.0025(3) N21A 0.0076(3) 0.0098(3) 0.0107(3) -0.0013(3) -0.0009(3) -0.0006(3) N22A 0.0106(4) 0.0115(3) 0.0121(4) -0.0035(3) -0.0001(3) 0.0000(3) C11A 0.0099(4) 0.0112(4) 0.0126(4) -0.0030(3) -0.0012(3) 0.0016(3) C12A 0.0094(4) 0.0132(4) 0.0092(4) -0.0037(3) -0.0014(3) -0.0001(3) C13A 0.0083(4) 0.0191(5) 0.0136(4) -0.0053(4) -0.0011(3) 0.0012(3) C14A 0.0087(4) 0.0234(5) 0.0142(4) -0.0054(4) 0.0009(3) -0.0030(4) C15A 0.0107(4) 0.0183(4) 0.0104(4) -0.0039(3) 0.0003(3) -0.0049(3) C16A 0.0158(5) 0.0211(5) 0.0124(4) -0.0042(4) 0.0020(4) -0.0094(4) C17A 0.0208(5) 0.0169(4) 0.0103(4) -0.0024(3) 0.0004(4) -0.0097(4) C18A 0.0184(5) 0.0143(4) 0.0074(4) -0.0008(3) -0.0034(3) -0.0052(3) C19A 0.0101(4) 0.0132(4) 0.0077(4) -0.0025(3) -0.0013(3) -0.0032(3) C21A 0.0108(4) 0.0122(4) 0.0120(4) -0.0027(3) -0.0014(3) -0.0035(3) C22A 0.0098(4) 0.0114(4) 0.0114(4) -0.0006(3) -0.0020(3) -0.0023(3) C23A 0.0090(4) 0.0161(4) 0.0208(5) -0.0027(4) -0.0025(4) -0.0031(3) C24A 0.0079(4) 0.0177(5) 0.0263(5) -0.0038(4) 0.0002(4) -0.0017(3) C25A 0.0091(4) 0.0124(4) 0.0182(5) -0.0019(3) 0.0018(3) 0.0003(3) C26A 0.0118(4) 0.0131(4) 0.0228(5) -0.0026(4) 0.0051(4) 0.0009(3) C27A 0.0169(5) 0.0116(4) 0.0181(5) -0.0030(3) 0.0057(4) 0.0010(3) C28A 0.0153(4) 0.0098(4) 0.0118(4) -0.0014(3) 0.0010(3) 0.0011(3) C29A 0.0086(4) 0.0092(4) 0.0118(4) -0.0006(3) 0.0003(3) 0.0003(3) C31A 0.0150(4) 0.0095(4) 0.0127(4) -0.0009(3) -0.0020(3) -0.0019(3) C32A 0.0159(5) 0.0166(4) 0.0151(4) 0.0008(4) 0.0000(4) -0.0050(4) C33A 0.0226(5) 0.0108(4) 0.0250(5) 0.0018(4) -0.0034(4) 0.0010(4) C41A 0.0130(4) 0.0121(4) 0.0105(4) -0.0023(3) -0.0039(3) 0.0004(3) C42A 0.0206(5) 0.0187(5) 0.0115(4) -0.0047(4) 0.0006(4) -0.0026(4) C43A 0.0117(4) 0.0170(4) 0.0162(4) -0.0051(4) -0.0046(3) -0.0009(3) C51A 0.0144(4) 0.0157(4) 0.0106(4) -0.0008(3) -0.0038(3) -0.0030(3) C52A 0.0208(5) 0.0210(5) 0.0115(4) 0.0007(4) -0.0019(4) -0.0066(4) C53A 0.0167(5) 0.0217(5) 0.0208(5) 0.0021(4) -0.0077(4) -0.0001(4) C61A 0.0151(4) 0.0139(4) 0.0128(4) -0.0056(3) -0.0019(3) 0.0003(3) C62A 0.0160(5) 0.0245(5) 0.0160(5) -0.0092(4) 0.0005(4) 0.0002(4) C63A 0.0228(5) 0.0163(5) 0.0186(5) -0.0082(4) -0.0020(4) -0.0037(4) Ru1B 0.00711(3) 0.00678(3) 0.00653(3) -0.00097(2) -0.00159(2) 0.00008(2) P1B 0.00889(10) 0.00892(10) 0.00940(10) -0.00192(8) -0.00078(8) 0.00048(8) P2B 0.00867(10) 0.00969(10) 0.00819(10) -0.00133(8) -0.00132(8) -0.00127(8) O1B 0.0150(3) 0.0146(3) 0.0149(3) -0.0055(3) -0.0002(3) 0.0009(3) O2B 0.0185(4) 0.0122(3) 0.0185(4) -0.0007(3) -0.0033(3) -0.0035(3) O3B 0.0124(3) 0.0099(3) 0.0133(3) -0.0009(2) -0.0037(3) -0.0010(2) O4B 0.0128(3) 0.0114(3) 0.0103(3) -0.0020(2) -0.0018(3) 0.0011(2) N11B 0.0084(3) 0.0086(3) 0.0089(3) -0.0011(3) -0.0023(3) -0.0005(3) N12B 0.0102(3) 0.0105(3) 0.0094(3) -0.0025(3) -0.0016(3) -0.0003(3) N21B 0.0102(3) 0.0100(3) 0.0085(3) -0.0010(3) -0.0018(3) 0.0008(3) N22B 0.0134(4) 0.0100(3) 0.0115(4) 0.0002(3) -0.0026(3) -0.0007(3) C11B 0.0124(4) 0.0102(4) 0.0119(4) -0.0016(3) -0.0026(3) 0.0021(3) C12B 0.0094(4) 0.0089(4) 0.0117(4) -0.0005(3) -0.0018(3) -0.0011(3) C13B 0.0115(4) 0.0108(4) 0.0142(4) 0.0007(3) -0.0046(3) -0.0007(3) C14B 0.0125(4) 0.0130(4) 0.0119(4) 0.0020(3) -0.0053(3) -0.0032(3) C15B 0.0111(4) 0.0119(4) 0.0088(4) 0.0005(3) -0.0029(3) -0.0035(3) C16B 0.0145(4) 0.0174(4) 0.0085(4) -0.0001(3) -0.0023(3) -0.0053(3) C17B 0.0144(4) 0.0181(4) 0.0088(4) -0.0034(3) 0.0000(3) -0.0051(4) C18B 0.0101(4) 0.0134(4) 0.0111(4) -0.0040(3) -0.0005(3) -0.0035(3) C19B 0.0087(4) 0.0097(4) 0.0089(4) -0.0012(3) -0.0018(3) -0.0024(3) C21B 0.0123(4) 0.0122(4) 0.0106(4) -0.0021(3) -0.0035(3) -0.0016(3) C22B 0.0111(4) 0.0123(4) 0.0093(4) -0.0020(3) -0.0022(3) 0.0005(3) C23B 0.0158(5) 0.0171(4) 0.0122(4) -0.0016(3) -0.0065(4) -0.0012(4) C24B 0.0163(5) 0.0184(5) 0.0109(4) -0.0004(3) -0.0057(4) 0.0013(4) C25B 0.0128(4) 0.0138(4) 0.0094(4) 0.0000(3) -0.0020(3) 0.0021(3) C26B 0.0168(5) 0.0145(4) 0.0110(4) 0.0023(3) -0.0020(3) 0.0032(3) C27B 0.0187(5) 0.0118(4) 0.0144(4) 0.0027(3) -0.0013(4) 0.0016(4) C28B 0.0129(4) 0.0109(4) 0.0123(4) 0.0002(3) 0.0006(3) 0.0008(3) C29B 0.0110(4) 0.0107(4) 0.0087(4) -0.0010(3) -0.0004(3) 0.0012(3) C31B 0.0109(4) 0.0144(4) 0.0178(5) -0.0031(4) 0.0021(4) -0.0009(3) C32B 0.0214(5) 0.0194(5) 0.0167(5) 0.0002(4) 0.0042(4) -0.0042(4) C33B 0.0122(5) 0.0175(5) 0.0312(6) -0.0043(4) -0.0047(4) -0.0014(4) C41B 0.0130(4) 0.0125(4) 0.0122(4) -0.0045(3) -0.0009(3) 0.0004(3) C42B 0.0195(5) 0.0199(5) 0.0126(4) -0.0048(4) -0.0022(4) 0.0011(4) C43B 0.0203(5) 0.0143(4) 0.0185(5) -0.0067(4) -0.0016(4) 0.0034(4) C51B 0.0131(4) 0.0108(4) 0.0121(4) -0.0009(3) -0.0003(3) -0.0027(3) C52B 0.0214(5) 0.0154(4) 0.0146(5) 0.0032(4) -0.0061(4) -0.0043(4) C53B 0.0237(5) 0.0162(5) 0.0157(5) -0.0026(4) -0.0025(4) -0.0088(4) C61B 0.0093(4) 0.0160(4) 0.0154(4) -0.0042(3) 0.0002(3) -0.0019(3) C62B 0.0161(5) 0.0191(5) 0.0141(4) -0.0036(4) 0.0029(4) -0.0012(4) C63B 0.0120(4) 0.0228(5) 0.0202(5) -0.0060(4) -0.0045(4) 0.0035(4) O1 0.0322(5) 0.0270(5) 0.0201(4) -0.0126(4) 0.0095(4) -0.0105(4) O2 0.0272(4) 0.0160(4) 0.0150(4) -0.0028(3) -0.0009(3) 0.0014(3) O3 0.0196(4) 0.0167(4) 0.0217(4) -0.0049(3) -0.0012(3) -0.0022(3) O4 0.0271(4) 0.0144(3) 0.0163(4) -0.0024(3) -0.0011(3) -0.0001(3) 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' 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 N11A Ru1A N21A 177.82(3) . . ? N11A Ru1A O4A 83.95(3) . . ? N21A Ru1A O4A 95.47(3) . . ? N11A Ru1A O3A 97.34(3) . . ? N21A Ru1A O3A 80.50(3) . . ? O4A Ru1A O3A 82.16(3) . . ? N11A Ru1A P1A 80.85(2) . . ? N21A Ru1A P1A 101.28(2) . . ? O4A Ru1A P1A 92.20(2) . . ? O3A Ru1A P1A 174.24(2) . . ? N11A Ru1A P2A 97.67(2) . . ? N21A Ru1A P2A 82.66(2) . . ? O4A Ru1A P2A 172.84(2) . . ? O3A Ru1A P2A 90.71(2) . . ? P1A Ru1A P2A 94.943(9) . . ? C11A P1A C41A 100.94(5) . . ? C11A P1A C31A 103.92(5) . . ? C41A P1A C31A 104.70(5) . . ? C11A P1A Ru1A 102.10(3) . . ? C41A P1A Ru1A 119.13(3) . . ? C31A P1A Ru1A 122.65(3) . . ? C21A P2A C61A 101.98(5) . . ? C21A P2A C51A 104.87(5) . . ? C61A P2A C51A 100.66(5) . . ? C21A P2A Ru1A 101.96(3) . . ? C61A P2A Ru1A 127.01(3) . . ? C51A P2A Ru1A 117.53(3) . . ? Ru1A O3A H3A1 93.4(14) . . ? Ru1A O3A H3A2 106.1(12) . . ? H3A1 O3A H3A2 103.2(18) . . ? Ru1A O4A H4A1 97.2(13) . . ? Ru1A O4A H4A2 106.5(13) . . ? H4A1 O4A H4A2 103.7(17) . . ? C12A N11A C19A 117.39(8) . . ? C12A N11A Ru1A 119.77(6) . . ? C19A N11A Ru1A 122.57(6) . . ? C19A N12A C18A 121.18(9) . . ? C22A N21A C29A 117.00(8) . . ? C22A N21A Ru1A 118.15(6) . . ? C29A N21A Ru1A 124.33(6) . . ? C29A N22A C28A 121.04(9) . . ? C12A C11A P1A 108.37(6) . . ? C12A C11A H11A 110.0 . . ? P1A C11A H11A 110.0 . . ? C12A C11A H11B 110.0 . . ? P1A C11A H11B 110.0 . . ? H11A C11A H11B 108.4 . . ? N11A C12A C13A 123.20(9) . . ? N11A C12A C11A 118.56(8) . . ? C13A C12A C11A 118.19(9) . . ? C14A C13A C12A 119.48(10) . . ? C14A C13A H13A 120.3 . . ? C12A C13A H13A 120.3 . . ? C13A C14A C15A 119.25(9) . . ? C13A C14A H14A 120.4 . . ? C15A C14A H14A 120.4 . . ? C14A C15A C19A 119.35(9) . . ? C14A C15A C16A 123.46(9) . . ? C19A C15A C16A 117.17(10) . . ? C17A C16A C15A 120.49(10) . . ? C17A C16A H16A 119.8 . . ? C15A C16A H16A 119.8 . . ? C16A C17A C18A 120.29(9) . . ? C16A C17A H17A 119.9 . . ? C18A C17A H17A 119.9 . . ? O1A C18A N12A 120.07(10) . . ? O1A C18A C17A 121.22(9) . . ? N12A C18A C17A 118.70(10) . . ? N12A C19A N11A 116.79(8) . . ? N12A C19A C15A 121.99(9) . . ? N11A C19A C15A 121.22(9) . . ? C22A C21A P2A 110.37(7) . . ? C22A C21A H21A 109.6 . . ? P2A C21A H21A 109.6 . . ? C22A C21A H21B 109.6 . . ? P2A C21A H21B 109.6 . . ? H21A C21A H21B 108.1 . . ? N21A C22A C23A 123.34(9) . . ? N21A C22A C21A 118.43(8) . . ? C23A C22A C21A 118.16(9) . . ? C24A C23A C22A 119.73(10) . . ? C24A C23A H23A 120.1 . . ? C22A C23A H23A 120.1 . . ? C23A C24A C25A 118.89(9) . . ? C23A C24A H24A 120.6 . . ? C25A C24A H24A 120.6 . . ? C24A C25A C29A 119.55(9) . . ? C24A C25A C26A 122.77(9) . . ? C29A C25A C26A 117.62(10) . . ? C27A C26A C25A 120.35(10) . . ? C27A C26A H26A 119.8 . . ? C25A C26A H26A 119.8 . . ? C26A C27A C28A 119.93(9) . . ? C26A C27A H27A 120.0 . . ? C28A C27A H27A 120.0 . . ? O2A C28A N22A 119.80(9) . . ? O2A C28A C27A 120.81(9) . . ? N22A C28A C27A 119.39(9) . . ? N22A C29A N21A 117.08(8) . . ? N22A C29A C25A 121.64(9) . . ? N21A C29A C25A 121.27(9) . . ? C33A C31A C32A 111.12(9) . . ? C33A C31A P1A 114.66(7) . . ? C32A C31A P1A 112.76(7) . . ? C33A C31A H31A 105.8 . . ? C32A C31A H31A 105.8 . . ? P1A C31A H31A 105.8 . . ? C31A C32A H32A 109.5 . . ? C31A C32A H32B 109.5 . . ? H32A C32A H32B 109.5 . . ? C31A C32A H32C 109.5 . . ? H32A C32A H32C 109.5 . . ? H32B C32A H32C 109.5 . . ? C31A C33A H33A 109.5 . . ? C31A C33A H33B 109.5 . . ? H33A C33A H33B 109.5 . . ? C31A C33A H33C 109.5 . . ? H33A C33A H33C 109.5 . . ? H33B C33A H33C 109.5 . . ? C42A C41A C43A 110.58(8) . . ? C42A C41A P1A 113.51(7) . . ? C43A C41A P1A 112.53(7) . . ? C42A C41A H41A 106.6 . . ? C43A C41A H41A 106.6 . . ? P1A C41A H41A 106.6 . . ? C41A C42A H42A 109.5 . . ? C41A C42A H42B 109.5 . . ? H42A C42A H42B 109.5 . . ? C41A C42A H42C 109.5 . . ? H42A C42A H42C 109.5 . . ? H42B C42A H42C 109.5 . . ? C41A C43A H43A 109.5 . . ? C41A C43A H43B 109.5 . . ? H43A C43A H43B 109.5 . . ? C41A C43A H43C 109.5 . . ? H43A C43A H43C 109.5 . . ? H43B C43A H43C 109.5 . . ? C53A C51A C52A 111.02(9) . . ? C53A C51A P2A 113.47(7) . . ? C52A C51A P2A 111.89(7) . . ? C53A C51A H51A 106.7 . . ? C52A C51A H51A 106.7 . . ? P2A C51A H51A 106.7 . . ? C51A C52A H52A 109.5 . . ? C51A C52A H52B 109.5 . . ? H52A C52A H52B 109.5 . . ? C51A C52A H52C 109.5 . . ? H52A C52A H52C 109.5 . . ? H52B C52A H52C 109.5 . . ? C51A C53A H53A 109.5 . . ? C51A C53A H53B 109.5 . . ? H53A C53A H53B 109.5 . . ? C51A C53A H53C 109.5 . . ? H53A C53A H53C 109.5 . . ? H53B C53A H53C 109.5 . . ? C62A C61A C63A 111.10(9) . . ? C62A C61A P2A 112.22(7) . . ? C63A C61A P2A 113.49(7) . . ? C62A C61A H61A 106.5 . . ? C63A C61A H61A 106.5 . . ? P2A C61A H61A 106.5 . . ? C61A C62A H62A 109.5 . . ? C61A C62A H62B 109.5 . . ? H62A C62A H62B 109.5 . . ? C61A C62A H62C 109.5 . . ? H62A C62A H62C 109.5 . . ? H62B C62A H62C 109.5 . . ? C61A C63A H63A 109.5 . . ? C61A C63A H63B 109.5 . . ? H63A C63A H63B 109.5 . . ? C61A C63A H63C 109.5 . . ? H63A C63A H63C 109.5 . . ? H63B C63A H63C 109.5 . . ? N21B Ru1B N11B 177.97(3) . . ? N21B Ru1B O3B 97.43(3) . . ? N11B Ru1B O3B 84.06(3) . . ? N21B Ru1B O4B 82.11(3) . . ? N11B Ru1B O4B 96.73(3) . . ? O3B Ru1B O4B 82.84(3) . . ? N21B Ru1B P2B 81.17(2) . . ? N11B Ru1B P2B 97.24(2) . . ? O3B Ru1B P2B 175.77(2) . . ? O4B Ru1B P2B 93.00(2) . . ? N21B Ru1B P1B 98.50(2) . . ? N11B Ru1B P1B 82.91(2) . . ? O3B Ru1B P1B 88.10(2) . . ? O4B Ru1B P1B 170.91(2) . . ? P2B Ru1B P1B 96.050(9) . . ? C11B P1B C31B 104.88(5) . . ? C11B P1B C41B 101.72(5) . . ? C31B P1B C41B 101.17(5) . . ? C11B P1B Ru1B 102.58(3) . . ? C31B P1B Ru1B 117.83(3) . . ? C41B P1B Ru1B 125.90(3) . . ? C21B P2B C51B 103.65(5) . . ? C21B P2B C61B 103.15(5) . . ? C51B P2B C61B 104.55(5) . . ? C21B P2B Ru1B 101.60(3) . . ? C51B P2B Ru1B 121.48(3) . . ? C61B P2B Ru1B 119.59(3) . . ? Ru1B O3B H3B1 93.6(15) . . ? Ru1B O3B H3B2 114.0(14) . . ? H3B1 O3B H3B2 101.9(19) . . ? Ru1B O4B H4B1 94.0(14) . . ? Ru1B O4B H4B2 102.6(13) . . ? H4B1 O4B H4B2 109.3(18) . . ? C12B N11B C19B 116.85(8) . . ? C12B N11B Ru1B 119.45(6) . . ? C19B N11B Ru1B 123.65(6) . . ? C19B N12B C18B 120.92(8) . . ? C22B N21B C29B 117.43(8) . . ? C22B N21B Ru1B 119.83(6) . . ? C29B N21B Ru1B 122.38(6) . . ? C29B N22B C28B 121.16(9) . . ? C12B C11B P1B 111.79(7) . . ? C12B C11B H11C 109.3 . . ? P1B C11B H11C 109.3 . . ? C12B C11B H11D 109.3 . . ? P1B C11B H11D 109.3 . . ? H11C C11B H11D 107.9 . . ? N11B C12B C13B 123.39(9) . . ? N11B C12B C11B 119.17(8) . . ? C13B C12B C11B 117.17(8) . . ? C14B C13B C12B 119.61(9) . . ? C14B C13B H13B 120.2 . . ? C12B C13B H13B 120.2 . . ? C13B C14B C15B 118.74(9) . . ? C13B C14B H14B 120.6 . . ? C15B C14B H14B 120.6 . . ? C14B C15B C19B 119.44(9) . . ? C14B C15B C16B 122.89(9) . . ? C19B C15B C16B 117.67(9) . . ? C17B C16B C15B 120.20(9) . . ? C17B C16B H16B 119.9 . . ? C15B C16B H16B 119.9 . . ? C16B C17B C18B 119.94(9) . . ? C16B C17B H17B 120.0 . . ? C18B C17B H17B 120.0 . . ? O1B C18B N12B 119.58(9) . . ? O1B C18B C17B 120.90(9) . . ? N12B C18B C17B 119.52(9) . . ? N12B C19B N11B 117.11(8) . . ? N12B C19B C15B 121.48(9) . . ? N11B C19B C15B 121.40(9) . . ? C22B C21B P2B 109.01(7) . . ? C22B C21B H21C 109.9 . . ? P2B C21B H21C 109.9 . . ? C22B C21B H21D 109.9 . . ? P2B C21B H21D 109.9 . . ? H21C C21B H21D 108.3 . . ? N21B C22B C23B 122.98(9) . . ? N21B C22B C21B 117.83(8) . . ? C23B C22B C21B 119.18(9) . . ? C24B C23B C22B 120.03(10) . . ? C24B C23B H23B 120.0 . . ? C22B C23B H23B 120.0 . . ? C23B C24B C25B 118.54(9) . . ? C23B C24B H24B 120.7 . . ? C25B C24B H24B 120.7 . . ? C24B C25B C29B 119.57(9) . . ? C24B C25B C26B 123.38(9) . . ? C29B C25B C26B 117.03(9) . . ? C27B C26B C25B 120.26(10) . . ? C27B C26B H26B 119.9 . . ? C25B C26B H26B 119.9 . . ? C26B C27B C28B 120.54(9) . . ? C26B C27B H27B 119.7 . . ? C28B C27B H27B 119.7 . . ? O2B C28B N22B 119.96(9) . . ? O2B C28B C27B 121.39(9) . . ? N22B C28B C27B 118.64(9) . . ? N22B C29B N21B 116.33(9) . . ? N22B C29B C25B 122.29(9) . . ? N21B C29B C25B 121.37(9) . . ? C33B C31B C32B 110.06(9) . . ? C33B C31B P1B 114.15(8) . . ? C32B C31B P1B 112.69(8) . . ? C33B C31B H31B 106.5 . . ? C32B C31B H31B 106.5 . . ? P1B C31B H31B 106.5 . . ? C31B C32B H32D 109.5 . . ? C31B C32B H32E 109.5 . . ? H32D C32B H32E 109.5 . . ? C31B C32B H32F 109.5 . . ? H32D C32B H32F 109.5 . . ? H32E C32B H32F 109.5 . . ? C31B C33B H33D 109.5 . . ? C31B C33B H33E 109.5 . . ? H33D C33B H33E 109.5 . . ? C31B C33B H33F 109.5 . . ? H33D C33B H33F 109.5 . . ? H33E C33B H33F 109.5 . . ? C43B C41B C42B 110.44(8) . . ? C43B C41B P1B 113.84(7) . . ? C42B C41B P1B 112.75(7) . . ? C43B C41B H41B 106.4 . . ? C42B C41B H41B 106.4 . . ? P1B C41B H41B 106.4 . . ? C41B C42B H42D 109.5 . . ? C41B C42B H42E 109.5 . . ? H42D C42B H42E 109.5 . . ? C41B C42B H42F 109.5 . . ? H42D C42B H42F 109.5 . . ? H42E C42B H42F 109.5 . . ? C41B C43B H43D 109.5 . . ? C41B C43B H43E 109.5 . . ? H43D C43B H43E 109.5 . . ? C41B C43B H43F 109.5 . . ? H43D C43B H43F 109.5 . . ? H43E C43B H43F 109.5 . . ? C53B C51B C52B 109.78(8) . . ? C53B C51B P2B 115.20(8) . . ? C52B C51B P2B 112.59(7) . . ? C53B C51B H51B 106.2 . . ? C52B C51B H51B 106.2 . . ? P2B C51B H51B 106.2 . . ? C51B C52B H52D 109.5 . . ? C51B C52B H52E 109.5 . . ? H52D C52B H52E 109.5 . . ? C51B C52B H52F 109.5 . . ? H52D C52B H52F 109.5 . . ? H52E C52B H52F 109.5 . . ? C51B C53B H53D 109.5 . . ? C51B C53B H53E 109.5 . . ? H53D C53B H53E 109.5 . . ? C51B C53B H53F 109.5 . . ? H53D C53B H53F 109.5 . . ? H53E C53B H53F 109.5 . . ? C63B C61B C62B 109.89(9) . . ? C63B C61B P2B 111.93(7) . . ? C62B C61B P2B 112.99(7) . . ? C63B C61B H61B 107.2 . . ? C62B C61B H61B 107.2 . . ? P2B C61B H61B 107.2 . . ? C61B C62B H62D 109.5 . . ? C61B C62B H62E 109.5 . . ? H62D C62B H62E 109.5 . . ? C61B C62B H62F 109.5 . . ? H62D C62B H62F 109.5 . . ? H62E C62B H62F 109.5 . . ? C61B C63B H63D 109.5 . . ? C61B C63B H63E 109.5 . . ? H63D C63B H63E 109.5 . . ? C61B C63B H63F 109.5 . . ? H63D C63B H63F 109.5 . . ? H63E C63B H63F 109.5 . . ? H11 O1 H12 104.1(19) . . ? H21 O2 H22 107.5(18) . . ? H31 O3 H32 111.3(18) . . ? H41 O4 H42 101.4(18) . . ? 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 Ru1A N11A 2.1476(8) . ? Ru1A N21A 2.1733(8) . ? Ru1A O4A 2.1901(7) . ? Ru1A O3A 2.2211(7) . ? Ru1A P1A 2.2455(3) . ? Ru1A P2A 2.2598(3) . ? P1A C11A 1.8413(10) . ? P1A C41A 1.8526(10) . ? P1A C31A 1.8532(10) . ? P2A C21A 1.8249(10) . ? P2A C61A 1.8653(10) . ? P2A C51A 1.8656(10) . ? O1A C18A 1.2592(13) . ? O2A C28A 1.2610(13) . ? O3A H3A1 0.838(13) . ? O3A H3A2 0.821(12) . ? O4A H4A1 0.833(12) . ? O4A H4A2 0.819(12) . ? N11A C12A 1.3564(12) . ? N11A C19A 1.3857(12) . ? N12A C19A 1.3505(13) . ? N12A C18A 1.3644(13) . ? N21A C22A 1.3574(12) . ? N21A C29A 1.3861(12) . ? N22A C29A 1.3509(13) . ? N22A C28A 1.3607(12) . ? C11A C12A 1.5045(14) . ? C11A H11A 0.9900 . ? C11A H11B 0.9900 . ? C12A C13A 1.4018(13) . ? C13A C14A 1.3752(15) . ? C13A H13A 0.9500 . ? C14A C15A 1.3937(15) . ? C14A H14A 0.9500 . ? C15A C19A 1.4210(13) . ? C15A C16A 1.4321(15) . ? C16A C17A 1.3492(16) . ? C16A H16A 0.9500 . ? C17A C18A 1.4559(15) . ? C17A H17A 0.9500 . ? C21A C22A 1.4973(14) . ? C21A H21A 0.9900 . ? C21A H21B 0.9900 . ? C22A C23A 1.3997(14) . ? C23A C24A 1.3745(15) . ? C23A H23A 0.9500 . ? C24A C25A 1.3932(15) . ? C24A H24A 0.9500 . ? C25A C29A 1.4214(13) . ? C25A C26A 1.4313(14) . ? C26A C27A 1.3493(16) . ? C26A H26A 0.9500 . ? C27A C28A 1.4550(15) . ? C27A H27A 0.9500 . ? C31A C33A 1.5348(15) . ? C31A C32A 1.5381(15) . ? C31A H31A 1.0000 . ? C32A H32A 0.9800 . ? C32A H32B 0.9800 . ? C32A H32C 0.9800 . ? C33A H33A 0.9800 . ? C33A H33B 0.9800 . ? C33A H33C 0.9800 . ? C41A C42A 1.5303(14) . ? C41A C43A 1.5336(14) . ? C41A H41A 1.0000 . ? C42A H42A 0.9800 . ? C42A H42B 0.9800 . ? C42A H42C 0.9800 . ? C43A H43A 0.9800 . ? C43A H43B 0.9800 . ? C43A H43C 0.9800 . ? C51A C53A 1.5341(16) . ? C51A C52A 1.5367(15) . ? C51A H51A 1.0000 . ? C52A H52A 0.9800 . ? C52A H52B 0.9800 . ? C52A H52C 0.9800 . ? C53A H53A 0.9800 . ? C53A H53B 0.9800 . ? C53A H53C 0.9800 . ? C61A C62A 1.5361(15) . ? C61A C63A 1.5382(15) . ? C61A H61A 1.0000 . ? C62A H62A 0.9800 . ? C62A H62B 0.9800 . ? C62A H62C 0.9800 . ? C63A H63A 0.9800 . ? C63A H63B 0.9800 . ? C63A H63C 0.9800 . ? Ru1B N21B 2.1497(8) . ? Ru1B N11B 2.1582(8) . ? Ru1B O3B 2.1959(7) . ? Ru1B O4B 2.2027(7) . ? Ru1B P2B 2.2426(3) . ? Ru1B P1B 2.2603(3) . ? P1B C11B 1.8323(10) . ? P1B C31B 1.8674(10) . ? P1B C41B 1.8697(10) . ? P2B C21B 1.8390(10) . ? P2B C51B 1.8527(10) . ? P2B C61B 1.8599(10) . ? O1B C18B 1.2642(12) . ? O2B C28B 1.2598(13) . ? O3B H3B1 0.823(13) . ? O3B H3B2 0.824(12) . ? O4B H4B1 0.838(13) . ? O4B H4B2 0.820(12) . ? N11B C12B 1.3577(12) . ? N11B C19B 1.3848(12) . ? N12B C19B 1.3553(12) . ? N12B C18B 1.3584(12) . ? N21B C22B 1.3557(13) . ? N21B C29B 1.3858(12) . ? N22B C29B 1.3489(13) . ? N22B C28B 1.3627(12) . ? C11B C12B 1.5025(13) . ? C11B H11C 0.9900 . ? C11B H11D 0.9900 . ? C12B C13B 1.3992(14) . ? C13B C14B 1.3767(14) . ? C13B H13B 0.9500 . ? C14B C15B 1.3941(14) . ? C14B H14B 0.9500 . ? C15B C19B 1.4190(13) . ? C15B C16B 1.4331(14) . ? C16B C17B 1.3489(15) . ? C16B H16B 0.9500 . ? C17B C18B 1.4528(14) . ? C17B H17B 0.9500 . ? C21B C22B 1.5034(14) . ? C21B H21C 0.9900 . ? C21B H21D 0.9900 . ? C22B C23B 1.4014(14) . ? C23B C24B 1.3812(15) . ? C23B H23B 0.9500 . ? C24B C25B 1.3972(15) . ? C24B H24B 0.9500 . ? C25B C29B 1.4204(14) . ? C25B C26B 1.4354(14) . ? C26B C27B 1.3493(16) . ? C26B H26B 0.9500 . ? C27B C28B 1.4572(15) . ? C27B H27B 0.9500 . ? C31B C33B 1.5340(16) . ? C31B C32B 1.5390(16) . ? C31B H31B 1.0000 . ? C32B H32D 0.9800 . ? C32B H32E 0.9800 . ? C32B H32F 0.9800 . ? C33B H33D 0.9800 . ? C33B H33E 0.9800 . ? C33B H33F 0.9800 . ? C41B C43B 1.5368(14) . ? C41B C42B 1.5370(15) . ? C41B H41B 1.0000 . ? C42B H42D 0.9800 . ? C42B H42E 0.9800 . ? C42B H42F 0.9800 . ? C43B H43D 0.9800 . ? C43B H43E 0.9800 . ? C43B H43F 0.9800 . ? C51B C53B 1.5304(15) . ? C51B C52B 1.5307(15) . ? C51B H51B 1.0000 . ? C52B H52D 0.9800 . ? C52B H52E 0.9800 . ? C52B H52F 0.9800 . ? C53B H53D 0.9800 . ? C53B H53E 0.9800 . ? C53B H53F 0.9800 . ? C61B C63B 1.5373(16) . ? C61B C62B 1.5378(15) . ? C61B H61B 1.0000 . ? C62B H62D 0.9800 . ? C62B H62E 0.9800 . ? C62B H62F 0.9800 . ? C63B H63D 0.9800 . ? C63B H63E 0.9800 . ? C63B H63F 0.9800 . ? O1 H11 0.814(12) . ? O1 H12 0.826(12) . ? O2 H21 0.823(12) . ? O2 H22 0.817(12) . ? O3 H31 0.821(12) . ? O3 H32 0.801(12) . ? O4 H41 0.829(12) . ? O4 H42 0.829(12) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O1 H11 O2A 0.814(12) 1.988(13) 2.7867(13) 167(2) . yes O1 H12 O1B 0.826(12) 1.933(13) 2.7510(11) 170(2) . yes O3 H31 O1A 0.821(12) 2.028(13) 2.8345(12) 167.2(18) . yes O3 H32 O1 0.801(12) 1.986(13) 2.7622(13) 163.0(19) . yes O2 H21 O2A 0.823(12) 2.027(13) 2.8325(11) 166.2(18) . yes O2 H22 O1B 0.817(12) 1.930(13) 2.7386(12) 170.1(19) . yes O4 H41 O2 0.829(12) 1.905(13) 2.7271(12) 172(2) . yes O4 H42 O2B 0.829(12) 2.030(12) 2.8573(12) 175.4(18) . yes O3A H3A1 N12A 0.838(13) 1.752(13) 2.5721(11) 166(2) . yes O3A H3A2 O3 0.821(12) 2.186(15) 2.8301(11) 135.3(16) . yes O4A H4A1 N22A 0.833(12) 1.739(13) 2.5545(11) 165.7(19) . yes O4A H4A2 O3 0.819(12) 2.228(14) 2.9672(11) 150.1(17) . yes O3B H3B1 N22B 0.823(13) 1.774(14) 2.5779(11) 165(2) . yes O3B H3B2 O4 0.824(12) 1.989(15) 2.7000(11) 144.0(18) . yes O4B H4B1 N12B 0.838(13) 1.709(13) 2.5336(11) 168(2) . yes O4B H4B2 N22B 0.820(12) 2.431(16) 3.0400(11) 131.8(16) . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C41A P1A C11A C12A -90.59(7) . . . . ? C31A P1A C11A C12A 161.11(7) . . . . ? Ru1A P1A C11A C12A 32.68(7) . . . . ? C19A N11A C12A C13A -2.82(14) . . . . ? Ru1A N11A C12A C13A -176.98(7) . . . . ? C19A N11A C12A C11A 174.55(8) . . . . ? Ru1A N11A C12A C11A 0.39(11) . . . . ? P1A C11A C12A N11A -23.36(11) . . . . ? P1A C11A C12A C13A 154.14(8) . . . . ? N11A C12A C13A C14A 3.43(15) . . . . ? C11A C12A C13A C14A -173.95(9) . . . . ? C12A C13A C14A C15A -0.99(15) . . . . ? C13A C14A C15A C19A -1.75(15) . . . . ? C13A C14A C15A C16A -179.92(10) . . . . ? C14A C15A C16A C17A 179.45(10) . . . . ? C19A C15A C16A C17A 1.24(15) . . . . ? C15A C16A C17A C18A 1.09(15) . . . . ? C19A N12A C18A O1A -173.69(9) . . . . ? C19A N12A C18A C17A 5.15(14) . . . . ? C16A C17A C18A O1A 174.54(10) . . . . ? C16A C17A C18A N12A -4.29(15) . . . . ? C18A N12A C19A N11A 176.11(9) . . . . ? C18A N12A C19A C15A -2.86(14) . . . . ? C12A N11A C19A N12A -179.06(8) . . . . ? Ru1A N11A C19A N12A -5.08(12) . . . . ? C12A N11A C19A C15A -0.09(13) . . . . ? Ru1A N11A C19A C15A 173.90(7) . . . . ? C14A C15A C19A N12A -178.73(9) . . . . ? C16A C15A C19A N12A -0.44(14) . . . . ? C14A C15A C19A N11A 2.35(14) . . . . ? C16A C15A C19A N11A -179.36(9) . . . . ? C61A P2A C21A C22A 161.37(7) . . . . ? C51A P2A C21A C22A -94.03(8) . . . . ? Ru1A P2A C21A C22A 29.00(7) . . . . ? C29A N21A C22A C23A 5.16(14) . . . . ? Ru1A N21A C22A C23A -166.94(8) . . . . ? C29A N21A C22A C21A -171.54(8) . . . . ? Ru1A N21A C22A C21A 16.36(11) . . . . ? P2A C21A C22A N21A -31.09(11) . . . . ? P2A C21A C22A C23A 152.03(8) . . . . ? N21A C22A C23A C24A -1.99(16) . . . . ? C21A C22A C23A C24A 174.72(10) . . . . ? C22A C23A C24A C25A -1.74(17) . . . . ? C23A C24A C25A C29A 2.04(16) . . . . ? C23A C24A C25A C26A -174.95(11) . . . . ? C24A C25A C26A C27A 176.12(11) . . . . ? C29A C25A C26A C27A -0.93(16) . . . . ? C25A C26A C27A C28A 0.77(16) . . . . ? C29A N22A C28A O2A 178.23(9) . . . . ? C29A N22A C28A C27A -2.03(14) . . . . ? C26A C27A C28A O2A -179.57(10) . . . . ? C26A C27A C28A N22A 0.70(15) . . . . ? C28A N22A C29A N21A -176.95(9) . . . . ? C28A N22A C29A C25A 1.89(15) . . . . ? C22A N21A C29A N22A 174.11(9) . . . . ? Ru1A N21A C29A N22A -14.33(12) . . . . ? C22A N21A C29A C25A -4.73(14) . . . . ? Ru1A N21A C29A C25A 166.83(7) . . . . ? C24A C25A C29A N22A -177.54(10) . . . . ? C26A C25A C29A N22A -0.39(15) . . . . ? C24A C25A C29A N21A 1.25(15) . . . . ? C26A C25A C29A N21A 178.40(9) . . . . ? C11A P1A C31A C33A 55.92(9) . . . . ? C41A P1A C31A C33A -49.56(9) . . . . ? Ru1A P1A C31A C33A 170.47(6) . . . . ? C11A P1A C31A C32A -175.58(7) . . . . ? C41A P1A C31A C32A 78.93(8) . . . . ? Ru1A P1A C31A C32A -61.04(8) . . . . ? C11A P1A C41A C42A 175.74(7) . . . . ? C31A P1A C41A C42A -76.57(8) . . . . ? Ru1A P1A C41A C42A 65.12(8) . . . . ? C11A P1A C41A C43A 49.19(8) . . . . ? C31A P1A C41A C43A 156.89(7) . . . . ? Ru1A P1A C41A C43A -61.43(8) . . . . ? C21A P2A C51A C53A 32.95(9) . . . . ? C61A P2A C51A C53A 138.53(8) . . . . ? Ru1A P2A C51A C53A -79.39(8) . . . . ? C21A P2A C51A C52A 159.53(7) . . . . ? C61A P2A C51A C52A -94.89(8) . . . . ? Ru1A P2A C51A C52A 47.19(8) . . . . ? C21A P2A C61A C62A 166.27(8) . . . . ? C51A P2A C61A C62A 58.40(8) . . . . ? Ru1A P2A C61A C62A -78.56(8) . . . . ? C21A P2A C61A C63A 39.29(9) . . . . ? C51A P2A C61A C63A -68.58(8) . . . . ? Ru1A P2A C61A C63A 154.45(6) . . . . ? C31B P1B C11B C12B -102.44(7) . . . . ? C41B P1B C11B C12B 152.50(7) . . . . ? Ru1B P1B C11B C12B 21.21(7) . . . . ? C19B N11B C12B C13B 1.19(14) . . . . ? Ru1B N11B C12B C13B 178.87(7) . . . . ? C19B N11B C12B C11B -172.73(8) . . . . ? Ru1B N11B C12B C11B 4.95(11) . . . . ? P1B C11B C12B N11B -18.35(11) . . . . ? P1B C11B C12B C13B 167.35(7) . . . . ? N11B C12B C13B C14B -6.26(15) . . . . ? C11B C12B C13B C14B 167.77(9) . . . . ? C12B C13B C14B C15B 4.25(14) . . . . ? C13B C14B C15B C19B 2.30(14) . . . . ? C13B C14B C15B C16B -178.63(9) . . . . ? C14B C15B C16B C17B -176.69(10) . . . . ? C19B C15B C16B C17B 2.40(14) . . . . ? C15B C16B C17B C18B 2.19(15) . . . . ? C19B N12B C18B O1B -178.92(9) . . . . ? C19B N12B C18B C17B 1.12(14) . . . . ? C16B C17B C18B O1B 175.95(9) . . . . ? C16B C17B C18B N12B -4.09(14) . . . . ? C18B N12B C19B N11B -175.21(8) . . . . ? C18B N12B C19B C15B 3.68(14) . . . . ? C12B N11B C19B N12B -175.47(8) . . . . ? Ru1B N11B C19B N12B 6.96(12) . . . . ? C12B N11B C19B C15B 5.64(13) . . . . ? Ru1B N11B C19B C15B -171.93(7) . . . . ? C14B C15B C19B N12B 173.67(9) . . . . ? C16B C15B C19B N12B -5.45(14) . . . . ? C14B C15B C19B N11B -7.49(14) . . . . ? C16B C15B C19B N11B 173.39(9) . . . . ? C51B P2B C21B C22B 160.14(7) . . . . ? C61B P2B C21B C22B -91.06(7) . . . . ? Ru1B P2B C21B C22B 33.39(7) . . . . ? C29B N21B C22B C23B -3.09(14) . . . . ? Ru1B N21B C22B C23B -176.41(8) . . . . ? C29B N21B C22B C21B 175.83(8) . . . . ? Ru1B N21B C22B C21B 2.51(11) . . . . ? P2B C21B C22B N21B -25.18(11) . . . . ? P2B C21B C22B C23B 153.78(8) . . . . ? N21B C22B C23B C24B 1.41(16) . . . . ? C21B C22B C23B C24B -177.50(10) . . . . ? C22B C23B C24B C25B 0.89(16) . . . . ? C23B C24B C25B C29B -1.34(15) . . . . ? C23B C24B C25B C26B 177.03(10) . . . . ? C24B C25B C26B C27B -176.87(10) . . . . ? C29B C25B C26B C27B 1.54(15) . . . . ? C25B C26B C27B C28B -0.27(16) . . . . ? C29B N22B C28B O2B -175.86(9) . . . . ? C29B N22B C28B C27B 3.22(14) . . . . ? C26B C27B C28B O2B 176.95(10) . . . . ? C26B C27B C28B N22B -2.12(15) . . . . ? C28B N22B C29B N21B 176.51(9) . . . . ? C28B N22B C29B C25B -1.96(15) . . . . ? C22B N21B C29B N22B -175.92(9) . . . . ? Ru1B N21B C29B N22B -2.78(12) . . . . ? C22B N21B C29B C25B 2.56(13) . . . . ? Ru1B N21B C29B C25B 175.70(7) . . . . ? C24B C25B C29B N22B 177.99(9) . . . . ? C26B C25B C29B N22B -0.47(14) . . . . ? C24B C25B C29B N21B -0.40(14) . . . . ? C26B C25B C29B N21B -178.87(9) . . . . ? C11B P1B C31B C33B 39.17(9) . . . . ? C41B P1B C31B C33B 144.63(8) . . . . ? Ru1B P1B C31B C33B -74.10(8) . . . . ? C11B P1B C31B C32B 165.68(8) . . . . ? C41B P1B C31B C32B -88.85(8) . . . . ? Ru1B P1B C31B C32B 52.41(9) . . . . ? C11B P1B C41B C43B 40.32(8) . . . . ? C31B P1B C41B C43B -67.64(8) . . . . ? Ru1B P1B C41B C43B 155.45(6) . . . . ? C11B P1B C41B C42B 167.14(7) . . . . ? C31B P1B C41B C42B 59.18(8) . . . . ? Ru1B P1B C41B C42B -77.73(8) . . . . ? C21B P2B C51B C53B 47.25(8) . . . . ? C61B P2B C51B C53B -60.50(8) . . . . ? Ru1B P2B C51B C53B 160.29(6) . . . . ? C21B P2B C51B C52B 174.17(7) . . . . ? C61B P2B C51B C52B 66.42(8) . . . . ? Ru1B P2B C51B C52B -72.78(8) . . . . ? C21B P2B C61B C63B 44.05(8) . . . . ? C51B P2B C61B C63B 152.17(7) . . . . ? Ru1B P2B C61B C63B -67.68(8) . . . . ? C21B P2B C61B C62B 168.75(7) . . . . ? C51B P2B C61B C62B -83.13(8) . . . . ? Ru1B P2B C61B C62B 57.02(8) . . . . ?