#------------------------------------------------------------------------------ #$Date: 2020-08-29 04:44:17 +0300 (Sat, 29 Aug 2020) $ #$Revision: 255728 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705309.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_7705309 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 'C60 H80 N8 O4 P4 Ru2, C6 H6' _chemical_formula_sum 'C66 H86 N8 O4 P4 Ru2' _chemical_formula_weight 1381.44 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 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 90 _cell_angle_beta 98.7499(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 23.71159(19) _cell_length_b 16.43485(11) _cell_length_c 16.96510(14) _cell_measurement_reflns_used 86972 _cell_measurement_temperature 93(2) _cell_measurement_theta_max 32.2720 _cell_measurement_theta_min 2.4750 _cell_volume 6534.30(9) _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 93(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.956 _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 0.0303 _diffrn_reflns_av_unetI/netI 0.0119 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.956 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 149422 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.956 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.107 _diffrn_reflns_theta_min 2.429 _diffrn_source 'microfocus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.613 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.745 _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 orange _exptl_crystal_density_diffrn 1.404 _exptl_crystal_description prism _exptl_crystal_F_000 2872 _exptl_crystal_recrystallization_method 'from a concentrated benzene solution at -20 \%C' _exptl_crystal_size_max 0.195 _exptl_crystal_size_mid 0.089 _exptl_crystal_size_min 0.062 _refine_diff_density_max 1.308 _refine_diff_density_min -0.799 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 396 _refine_ls_number_reflns 10971 _refine_ls_number_restraints 20 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0264 _refine_ls_R_factor_gt 0.0237 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+10.2947P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0639 _refine_ls_wR_factor_ref 0.0654 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10150 _reflns_number_total 10971 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02505d2.cif _cod_data_source_block jk408 _cod_original_cell_volume 6534.29(9) _cod_original_sg_symbol_Hall '-C 2yn' _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7705309 _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 0.890 _shelx_estimated_absorpt_t_max 0.963 _shelx_res_file ; TITL jk408 in C2/c shelx.res created by SHELXL-2018/3 at 16:52:32 on 10-Apr-2020 CELL 0.71073 23.711591 16.434850 16.965101 90.0000 98.7499 90.0000 ZERR 4.00 0.000186 0.000111 0.000137 0.0000 0.0008 0.0000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O P RU UNIT 264 344 32 16 16 8 MERG 2 OMIT 2 6 1 OMIT 2 2 0 OMIT 3 3 1 SIMU 0.02 C1 > c4 EQIV $1 -x+1, y, -z+3/2 HTAB N12 O2_$1 MORE -1 FMAP 2 PLAN 20 SIZE 0.062 0.089 0.195 ACTA BOND $H CONF LIST 4 L.S. 20 TEMP -180.15 WGHT 0.031200 10.294700 FVAR 0.16285 RU1 6 0.383582 0.290456 0.762749 11.00000 0.01132 0.00885 = 0.01083 -0.00132 0.00124 0.00070 P1 5 0.376653 0.212437 0.869205 11.00000 0.01249 0.01273 = 0.01144 -0.00053 0.00159 -0.00057 P2 5 0.293733 0.327356 0.744847 11.00000 0.01285 0.01398 = 0.01383 -0.00197 -0.00014 0.00275 O1 4 0.415842 0.272496 0.467807 11.00000 0.05163 0.01681 = 0.01765 0.00468 0.00978 0.00116 O2 4 0.586957 0.355212 0.835833 11.00000 0.01698 0.01468 = 0.01420 -0.00027 0.00183 0.00326 N11 3 0.368620 0.173840 0.702385 11.00000 0.01263 0.01006 = 0.01295 -0.00152 0.00164 -0.00039 H11 2 0.337461 0.074974 0.856114 11.00000 0.02946 N12 3 0.389085 0.218595 0.579539 11.00000 0.01878 0.01073 = 0.01291 -0.00070 0.00190 0.00159 N21 3 0.394629 0.397944 0.826202 11.00000 0.01608 0.01009 = 0.01319 -0.00197 0.00085 0.00126 N22 3 0.490758 0.374945 0.832607 11.00000 0.01651 0.00968 = 0.01294 -0.00107 0.00149 0.00111 C11 1 0.347505 0.121181 0.827670 11.00000 0.01411 0.01336 = 0.01520 0.00032 0.00243 -0.00242 C12 1 0.351410 0.109903 0.748090 11.00000 0.01073 0.01186 = 0.01575 -0.00058 0.00189 -0.00085 H12 2 0.398315 0.261026 0.601702 11.00000 0.02683 C13 1 0.338160 0.031225 0.712103 11.00000 0.01915 0.01253 = 0.02059 -0.00212 0.00564 -0.00433 AFIX 43 H13 2 0.327895 -0.012252 0.743990 11.00000 -1.20000 AFIX 0 C14 1 0.340097 0.018305 0.633844 11.00000 0.02145 0.01358 = 0.02247 -0.00573 0.00555 -0.00528 AFIX 43 H14 2 0.330358 -0.033442 0.610755 11.00000 -1.20000 AFIX 0 C15 1 0.356768 0.082525 0.586398 11.00000 0.01437 0.01356 = 0.01667 -0.00388 0.00231 -0.00137 C16 1 0.362281 0.074523 0.504913 11.00000 0.01669 0.01802 = 0.01699 -0.00654 0.00100 -0.00023 AFIX 43 H16 2 0.352432 0.024143 0.478972 11.00000 -1.20000 AFIX 0 C17 1 0.381187 0.136354 0.462198 11.00000 0.02043 0.02001 = 0.01239 -0.00239 0.00063 0.00334 AFIX 43 H17 2 0.384228 0.128723 0.407497 11.00000 -1.20000 AFIX 0 C18 1 0.396523 0.213163 0.500086 11.00000 0.02321 0.01569 = 0.01267 0.00148 0.00167 0.00510 C19 1 0.371010 0.157883 0.624313 11.00000 0.01092 0.01176 = 0.01315 -0.00104 0.00066 0.00147 C21 1 0.292134 0.405454 0.822875 11.00000 0.01586 0.01668 = 0.01822 -0.00343 0.00181 0.00388 AFIX 23 H21A 2 0.264295 0.448449 0.803113 11.00000 -1.20000 H21B 2 0.280052 0.380427 0.870694 11.00000 -1.20000 AFIX 0 C22 1 0.350400 0.442015 0.844323 11.00000 0.01756 0.01344 = 0.01491 -0.00181 0.00054 0.00353 C23 1 0.357981 0.517156 0.883512 11.00000 0.02244 0.01457 = 0.02125 -0.00538 0.00202 0.00618 AFIX 43 H23 2 0.325956 0.546236 0.896323 11.00000 -1.20000 AFIX 0 C24 1 0.412053 0.548603 0.903344 11.00000 0.02466 0.01340 = 0.02606 -0.00825 0.00204 0.00326 AFIX 43 H24 2 0.417707 0.600230 0.928493 11.00000 -1.20000 AFIX 0 C25 1 0.458779 0.503155 0.885812 11.00000 0.02080 0.01141 = 0.02054 -0.00625 0.00113 0.00050 C26 1 0.516607 0.528192 0.905050 11.00000 0.02301 0.01571 = 0.03158 -0.01219 0.00273 -0.00335 AFIX 43 H26 2 0.525749 0.579248 0.930012 11.00000 -1.20000 AFIX 0 C27 1 0.558600 0.478502 0.887431 11.00000 0.01982 0.01697 = 0.02647 -0.00828 0.00167 -0.00336 AFIX 43 H27 2 0.597315 0.495086 0.899837 11.00000 -1.20000 AFIX 0 C28 1 0.544950 0.400377 0.849870 11.00000 0.01803 0.01152 = 0.01139 0.00004 0.00118 0.00077 C29 1 0.449320 0.426167 0.848714 11.00000 0.01673 0.00953 = 0.01196 -0.00145 0.00085 0.00064 C31 1 0.450623 0.186804 0.916392 11.00000 0.01428 0.01808 = 0.01908 0.00257 -0.00112 -0.00171 AFIX 13 H31 2 0.469188 0.237231 0.941084 11.00000 -1.20000 AFIX 0 C32 1 0.482793 0.159369 0.848981 11.00000 0.01410 0.02239 = 0.03079 -0.00365 0.00323 0.00008 AFIX 137 H32A 2 0.459789 0.119256 0.815506 11.00000 -1.50000 H32B 2 0.519280 0.134826 0.871940 11.00000 -1.50000 H32C 2 0.489838 0.206517 0.816479 11.00000 -1.50000 AFIX 0 C33 1 0.454049 0.120675 0.980488 11.00000 0.02056 0.03270 = 0.03268 0.01543 -0.00325 0.00015 AFIX 137 H33A 2 0.436510 0.140613 1.025512 11.00000 -1.50000 H33B 2 0.494118 0.107035 0.998934 11.00000 -1.50000 H33C 2 0.433712 0.072043 0.958052 11.00000 -1.50000 AFIX 0 C41 1 0.337154 0.242362 0.951308 11.00000 0.02215 0.01939 = 0.01474 -0.00011 0.00540 0.00223 AFIX 13 H41 2 0.302895 0.273107 0.925377 11.00000 -1.20000 AFIX 0 C42 1 0.371142 0.302117 1.009560 11.00000 0.04027 0.02582 = 0.01657 -0.00551 0.00576 -0.00236 AFIX 137 H42A 2 0.403852 0.273951 1.039978 11.00000 -1.50000 H42B 2 0.346564 0.323390 1.046281 11.00000 -1.50000 H42C 2 0.384744 0.347224 0.979675 11.00000 -1.50000 AFIX 0 C43 1 0.313988 0.171066 0.995007 11.00000 0.03001 0.02677 = 0.02338 0.00319 0.01337 -0.00052 AFIX 137 H43A 2 0.291049 0.135575 0.956209 11.00000 -1.50000 H43B 2 0.290186 0.192007 1.032891 11.00000 -1.50000 H43C 2 0.345914 0.140020 1.023870 11.00000 -1.50000 AFIX 0 C51 1 0.234728 0.257249 0.758170 11.00000 0.01402 0.01836 = 0.02087 -0.00146 0.00011 0.00045 AFIX 13 H51 2 0.248779 0.222805 0.805703 11.00000 -1.20000 AFIX 0 C52 1 0.218921 0.198706 0.687646 11.00000 0.01714 0.02616 = 0.03392 -0.01208 -0.00045 -0.00131 AFIX 137 H52A 2 0.199993 0.229056 0.641327 11.00000 -1.50000 H52B 2 0.193074 0.156646 0.702197 11.00000 -1.50000 H52C 2 0.253613 0.173079 0.674436 11.00000 -1.50000 AFIX 0 C53 1 0.180467 0.300328 0.776285 11.00000 0.01670 0.02596 = 0.02363 -0.00210 0.00368 0.00233 AFIX 137 H53A 2 0.190189 0.335936 0.822698 11.00000 -1.50000 H53B 2 0.152622 0.259572 0.787643 11.00000 -1.50000 H53C 2 0.164057 0.332891 0.730042 11.00000 -1.50000 AFIX 0 C61 1 0.266049 0.384189 0.651792 11.00000 0.01731 0.02273 = 0.01727 0.00158 0.00006 0.00723 AFIX 13 H61 2 0.223579 0.386385 0.648049 11.00000 -1.20000 AFIX 0 C62 1 0.279135 0.342130 0.575795 11.00000 0.02396 0.03413 = 0.01608 -0.00074 -0.00092 0.01013 AFIX 137 H62A 2 0.319341 0.350575 0.570733 11.00000 -1.50000 H62B 2 0.254904 0.365270 0.529244 11.00000 -1.50000 H62C 2 0.271513 0.283703 0.578908 11.00000 -1.50000 AFIX 0 C63 1 0.287486 0.472645 0.654133 11.00000 0.02834 0.02153 = 0.02822 0.00635 0.00645 0.00785 AFIX 137 H63A 2 0.269473 0.503695 0.692881 11.00000 -1.50000 H63B 2 0.277639 0.497176 0.601176 11.00000 -1.50000 H63C 2 0.329003 0.473405 0.669834 11.00000 -1.50000 AFIX 0 SAME 0.02 0.02 C4 < C1 C1 1 0.500000 0.063115 0.250000 10.50000 0.06669 0.08524 = 0.05698 0.00000 0.02515 0.00000 AFIX 43 H1 2 0.500000 0.005311 0.250001 10.50000 -1.20000 AFIX 0 C2 1 0.481911 0.106559 0.311314 11.00000 0.06078 0.09432 = 0.04450 -0.00907 0.01768 0.00023 AFIX 43 H2 2 0.469401 0.077357 0.353785 11.00000 -1.20000 AFIX 0 C3 1 0.481232 0.190647 0.313522 11.00000 0.03960 0.09744 = 0.03803 -0.00049 0.01381 -0.00364 AFIX 43 H3 2 0.468530 0.218833 0.356454 11.00000 -1.20000 AFIX 0 C4 1 0.500000 0.233493 0.250000 10.50000 0.05222 0.10772 = 0.06257 0.00000 0.00504 0.00000 AFIX 43 H4 2 0.500000 0.291297 0.249999 10.50000 -1.20000 AFIX 0 HKLF 4 REM jk408 in C2/c REM wR2 = 0.0654, GooF = S = 1.045, Restrained GooF = 1.044 for all data REM R1 = 0.0237 for 10150 Fo > 4sig(Fo) and 0.0264 for all 10971 data REM 396 parameters refined using 20 restraints END WGHT 0.0312 10.2950 REM Highest difference peak 1.308, deepest hole -0.799, 1-sigma level 0.071 Q1 1 0.5087 0.2803 0.2149 11.00000 0.05 1.31 Q2 1 0.5014 0.1379 0.2814 11.00000 0.05 0.86 Q3 1 0.3646 0.1202 0.6056 11.00000 0.05 0.52 Q4 1 0.3565 0.4775 0.8674 11.00000 0.05 0.52 Q5 1 0.5508 0.4399 0.8684 11.00000 0.05 0.51 Q6 1 0.4873 0.5154 0.8927 11.00000 0.05 0.50 Q7 1 0.3473 0.1168 0.7884 11.00000 0.05 0.49 Q8 1 0.4527 0.4620 0.8690 11.00000 0.05 0.48 Q9 1 0.3774 0.1028 0.4861 11.00000 0.05 0.48 Q10 1 0.5379 0.4986 0.8993 11.00000 0.05 0.48 Q11 1 0.3594 0.0809 0.5491 11.00000 0.05 0.46 Q12 1 0.3597 0.1387 0.7225 11.00000 0.05 0.45 Q13 1 0.3468 0.0679 0.7292 11.00000 0.05 0.44 Q14 1 0.3696 0.1610 0.6635 11.00000 0.05 0.44 Q15 1 0.4368 0.5246 0.8949 11.00000 0.05 0.43 Q16 1 0.3880 0.1754 0.4796 11.00000 0.05 0.43 Q17 1 0.3214 0.4222 0.8322 11.00000 0.05 0.43 Q18 1 0.3493 0.0482 0.6059 11.00000 0.05 0.43 Q19 1 0.3373 0.0268 0.6725 11.00000 0.05 0.41 Q20 1 0.3815 0.1832 0.5991 11.00000 0.05 0.41 ; _shelx_res_checksum 23783 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.38358(2) 0.29046(2) 0.76275(2) 0.01038(3) Uani 1 1 d . . . . . P1 P 0.37665(2) 0.21244(2) 0.86921(2) 0.01225(5) Uani 1 1 d . . . . . P2 P 0.29373(2) 0.32736(2) 0.74485(2) 0.01378(6) Uani 1 1 d . . . . . O1 O 0.41584(6) 0.27250(6) 0.46781(6) 0.0282(2) Uani 1 1 d . . . . . O2 O 0.58696(4) 0.35521(5) 0.83583(5) 0.01534(15) Uani 1 1 d . . . . . N11 N 0.36862(4) 0.17384(6) 0.70239(6) 0.01191(16) Uani 1 1 d . . . . . H11 H 0.3375(8) 0.0750(12) 0.8561(12) 0.029(5) Uiso 1 1 d . . . . . N12 N 0.38909(5) 0.21859(6) 0.57954(6) 0.01419(18) Uani 1 1 d . . . . . N21 N 0.39463(4) 0.39794(6) 0.82620(6) 0.01327(17) Uani 1 1 d . . . . . N22 N 0.49076(4) 0.37494(6) 0.83261(6) 0.01312(17) Uani 1 1 d . . . . . C11 C 0.34751(5) 0.12118(7) 0.82767(7) 0.01420(19) Uani 1 1 d . . . . . C12 C 0.35141(5) 0.10990(7) 0.74809(7) 0.01279(19) Uani 1 1 d . . . . . H12 H 0.3983(8) 0.2610(13) 0.6017(12) 0.027(5) Uiso 1 1 d . . . . . C13 C 0.33816(5) 0.03122(7) 0.71210(8) 0.0171(2) Uani 1 1 d . . . . . H13 H 0.327895 -0.012252 0.743990 0.021 Uiso 1 1 calc R U . . . C14 C 0.34010(6) 0.01830(7) 0.63384(8) 0.0189(2) Uani 1 1 d . . . . . H14 H 0.330358 -0.033442 0.610755 0.023 Uiso 1 1 calc R U . . . C15 C 0.35677(5) 0.08252(7) 0.58640(7) 0.0149(2) Uani 1 1 d . . . . . C16 C 0.36228(5) 0.07452(8) 0.50491(7) 0.0174(2) Uani 1 1 d . . . . . H16 H 0.352432 0.024143 0.478972 0.021 Uiso 1 1 calc R U . . . C17 C 0.38119(5) 0.13635(8) 0.46220(7) 0.0178(2) Uani 1 1 d . . . . . H17 H 0.384228 0.128723 0.407497 0.021 Uiso 1 1 calc R U . . . C18 C 0.39652(6) 0.21316(7) 0.50009(7) 0.0173(2) Uani 1 1 d . . . . . C19 C 0.37101(5) 0.15788(7) 0.62431(7) 0.01207(18) Uani 1 1 d . . . . . C21 C 0.29213(5) 0.40545(7) 0.82287(7) 0.0170(2) Uani 1 1 d . . . . . H21A H 0.264295 0.448449 0.803113 0.020 Uiso 1 1 calc R U . . . H21B H 0.280052 0.380427 0.870694 0.020 Uiso 1 1 calc R U . . . C22 C 0.35040(5) 0.44201(7) 0.84432(7) 0.0155(2) Uani 1 1 d . . . . . C23 C 0.35798(6) 0.51716(8) 0.88351(8) 0.0196(2) Uani 1 1 d . . . . . H23 H 0.325956 0.546236 0.896323 0.023 Uiso 1 1 calc R U . . . C24 C 0.41205(6) 0.54860(8) 0.90334(8) 0.0216(2) Uani 1 1 d . . . . . H24 H 0.417707 0.600230 0.928493 0.026 Uiso 1 1 calc R U . . . C25 C 0.45878(5) 0.50316(7) 0.88581(8) 0.0178(2) Uani 1 1 d . . . . . C26 C 0.51661(6) 0.52819(8) 0.90505(9) 0.0236(3) Uani 1 1 d . . . . . H26 H 0.525749 0.579248 0.930012 0.028 Uiso 1 1 calc R U . . . C27 C 0.55860(6) 0.47850(8) 0.88743(8) 0.0213(2) Uani 1 1 d . . . . . H27 H 0.597315 0.495086 0.899837 0.026 Uiso 1 1 calc R U . . . C28 C 0.54495(5) 0.40038(7) 0.84987(7) 0.01376(19) Uani 1 1 d . . . . . C29 C 0.44932(5) 0.42617(7) 0.84871(7) 0.01288(19) Uani 1 1 d . . . . . C31 C 0.45062(5) 0.18680(8) 0.91639(8) 0.0175(2) Uani 1 1 d . . . . . H31 H 0.469188 0.237231 0.941084 0.021 Uiso 1 1 calc R U . . . C32 C 0.48279(5) 0.15937(9) 0.84898(9) 0.0224(2) Uani 1 1 d . . . . . H32A H 0.459789 0.119256 0.815506 0.034 Uiso 1 1 calc R U . . . H32B H 0.519280 0.134826 0.871940 0.034 Uiso 1 1 calc R U . . . H32C H 0.489838 0.206517 0.816479 0.034 Uiso 1 1 calc R U . . . C33 C 0.45405(6) 0.12068(10) 0.98049(10) 0.0294(3) Uani 1 1 d . . . . . H33A H 0.436510 0.140613 1.025512 0.044 Uiso 1 1 calc R U . . . H33B H 0.494118 0.107035 0.998934 0.044 Uiso 1 1 calc R U . . . H33C H 0.433712 0.072043 0.958052 0.044 Uiso 1 1 calc R U . . . C41 C 0.33715(6) 0.24236(8) 0.95131(7) 0.0185(2) Uani 1 1 d . . . . . H41 H 0.302895 0.273107 0.925377 0.022 Uiso 1 1 calc R U . . . C42 C 0.37114(7) 0.30212(9) 1.00956(8) 0.0274(3) Uani 1 1 d . . . . . H42A H 0.403852 0.273951 1.039978 0.041 Uiso 1 1 calc R U . . . H42B H 0.346564 0.323390 1.046281 0.041 Uiso 1 1 calc R U . . . H42C H 0.384744 0.347224 0.979675 0.041 Uiso 1 1 calc R U . . . C43 C 0.31399(7) 0.17107(9) 0.99501(9) 0.0258(3) Uani 1 1 d . . . . . H43A H 0.291049 0.135575 0.956209 0.039 Uiso 1 1 calc R U . . . H43B H 0.290186 0.192007 1.032891 0.039 Uiso 1 1 calc R U . . . H43C H 0.345914 0.140020 1.023870 0.039 Uiso 1 1 calc R U . . . C51 C 0.23473(5) 0.25725(8) 0.75817(8) 0.0180(2) Uani 1 1 d . . . . . H51 H 0.248779 0.222805 0.805703 0.022 Uiso 1 1 calc R U . . . C52 C 0.21892(6) 0.19871(9) 0.68765(10) 0.0262(3) Uani 1 1 d . . . . . H52A H 0.199993 0.229056 0.641327 0.039 Uiso 1 1 calc R U . . . H52B H 0.193074 0.156646 0.702197 0.039 Uiso 1 1 calc R U . . . H52C H 0.253613 0.173079 0.674436 0.039 Uiso 1 1 calc R U . . . C53 C 0.18047(6) 0.30033(9) 0.77628(9) 0.0220(2) Uani 1 1 d . . . . . H53A H 0.190189 0.335936 0.822698 0.033 Uiso 1 1 calc R U . . . H53B H 0.152622 0.259572 0.787643 0.033 Uiso 1 1 calc R U . . . H53C H 0.164057 0.332891 0.730042 0.033 Uiso 1 1 calc R U . . . C61 C 0.26605(5) 0.38419(8) 0.65179(8) 0.0194(2) Uani 1 1 d . . . . . H61 H 0.223579 0.386385 0.648049 0.023 Uiso 1 1 calc R U . . . C62 C 0.27914(6) 0.34213(10) 0.57579(8) 0.0251(3) Uani 1 1 d . . . . . H62A H 0.319341 0.350575 0.570733 0.038 Uiso 1 1 calc R U . . . H62B H 0.254904 0.365270 0.529244 0.038 Uiso 1 1 calc R U . . . H62C H 0.271513 0.283703 0.578908 0.038 Uiso 1 1 calc R U . . . C63 C 0.28749(6) 0.47264(9) 0.65413(9) 0.0258(3) Uani 1 1 d . . . . . H63A H 0.269473 0.503695 0.692881 0.039 Uiso 1 1 calc R U . . . H63B H 0.277639 0.497176 0.601176 0.039 Uiso 1 1 calc R U . . . H63C H 0.329003 0.473405 0.669834 0.039 Uiso 1 1 calc R U . . . C1 C 0.500000 0.0631(3) 0.250000 0.0680(10) Uani 1 2 d DS TU P . . H1 H 0.500000 0.005311 0.250001 0.082 Uiso 1 2 calc R U P . . C2 C 0.48191(12) 0.1066(2) 0.31131(15) 0.0655(7) Uani 1 1 d D U . . . H2 H 0.469401 0.077357 0.353785 0.079 Uiso 1 1 calc R U . . . C3 C 0.48123(10) 0.19065(19) 0.31352(14) 0.0575(6) Uani 1 1 d D U . . . H3 H 0.468530 0.218833 0.356454 0.069 Uiso 1 1 calc R U . . . C4 C 0.500000 0.2335(3) 0.250000 0.0746(12) Uani 1 2 d DS TU P . . H4 H 0.500000 0.291297 0.249999 0.089 Uiso 1 2 calc R U P . . 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 0.01132(4) 0.00885(4) 0.01083(4) -0.00132(3) 0.00124(3) 0.00070(3) P1 0.01249(12) 0.01273(12) 0.01144(12) -0.00053(9) 0.00159(10) -0.00057(9) P2 0.01285(12) 0.01398(12) 0.01383(13) -0.00197(10) -0.00014(10) 0.00275(10) O1 0.0516(7) 0.0168(4) 0.0177(4) 0.0047(4) 0.0098(4) 0.0012(4) O2 0.0170(4) 0.0147(4) 0.0142(4) -0.0003(3) 0.0018(3) 0.0033(3) N11 0.0126(4) 0.0101(4) 0.0129(4) -0.0015(3) 0.0016(3) -0.0004(3) N12 0.0188(5) 0.0107(4) 0.0129(4) -0.0007(3) 0.0019(3) 0.0016(3) N21 0.0161(4) 0.0101(4) 0.0132(4) -0.0020(3) 0.0009(3) 0.0013(3) N22 0.0165(4) 0.0097(4) 0.0129(4) -0.0011(3) 0.0015(3) 0.0011(3) C11 0.0141(5) 0.0134(5) 0.0152(5) 0.0003(4) 0.0024(4) -0.0024(4) C12 0.0107(4) 0.0119(4) 0.0157(5) -0.0006(4) 0.0019(4) -0.0008(3) C13 0.0191(5) 0.0125(5) 0.0206(5) -0.0021(4) 0.0056(4) -0.0043(4) C14 0.0214(5) 0.0136(5) 0.0225(6) -0.0057(4) 0.0056(4) -0.0053(4) C15 0.0144(5) 0.0136(5) 0.0167(5) -0.0039(4) 0.0023(4) -0.0014(4) C16 0.0167(5) 0.0180(5) 0.0170(5) -0.0065(4) 0.0010(4) -0.0002(4) C17 0.0204(5) 0.0200(5) 0.0124(5) -0.0024(4) 0.0006(4) 0.0033(4) C18 0.0232(6) 0.0157(5) 0.0127(5) 0.0015(4) 0.0017(4) 0.0051(4) C19 0.0109(4) 0.0118(4) 0.0132(5) -0.0010(4) 0.0007(4) 0.0015(3) C21 0.0159(5) 0.0167(5) 0.0182(5) -0.0034(4) 0.0018(4) 0.0039(4) C22 0.0176(5) 0.0134(5) 0.0149(5) -0.0018(4) 0.0005(4) 0.0035(4) C23 0.0224(6) 0.0146(5) 0.0213(6) -0.0054(4) 0.0020(4) 0.0062(4) C24 0.0247(6) 0.0134(5) 0.0261(6) -0.0083(4) 0.0020(5) 0.0033(4) C25 0.0208(5) 0.0114(5) 0.0205(5) -0.0063(4) 0.0011(4) 0.0005(4) C26 0.0230(6) 0.0157(5) 0.0316(7) -0.0122(5) 0.0027(5) -0.0034(4) C27 0.0198(5) 0.0170(5) 0.0265(6) -0.0083(5) 0.0017(5) -0.0034(4) C28 0.0180(5) 0.0115(4) 0.0114(4) 0.0000(4) 0.0012(4) 0.0008(4) C29 0.0167(5) 0.0095(4) 0.0120(4) -0.0014(3) 0.0008(4) 0.0006(4) C31 0.0143(5) 0.0181(5) 0.0191(5) 0.0026(4) -0.0011(4) -0.0017(4) C32 0.0141(5) 0.0224(6) 0.0308(7) -0.0037(5) 0.0032(5) 0.0001(4) C33 0.0206(6) 0.0327(7) 0.0327(7) 0.0154(6) -0.0032(5) 0.0002(5) C41 0.0222(5) 0.0194(5) 0.0147(5) -0.0001(4) 0.0054(4) 0.0022(4) C42 0.0403(8) 0.0258(6) 0.0166(6) -0.0055(5) 0.0058(5) -0.0024(6) C43 0.0300(7) 0.0268(6) 0.0234(6) 0.0032(5) 0.0134(5) -0.0005(5) C51 0.0140(5) 0.0184(5) 0.0209(6) -0.0015(4) 0.0001(4) 0.0004(4) C52 0.0171(6) 0.0262(6) 0.0339(7) -0.0121(6) -0.0004(5) -0.0013(5) C53 0.0167(5) 0.0260(6) 0.0236(6) -0.0021(5) 0.0037(5) 0.0023(5) C61 0.0173(5) 0.0227(6) 0.0173(5) 0.0016(4) 0.0001(4) 0.0072(4) C62 0.0240(6) 0.0341(7) 0.0161(5) -0.0007(5) -0.0009(5) 0.0101(5) C63 0.0283(7) 0.0215(6) 0.0282(7) 0.0064(5) 0.0065(5) 0.0078(5) C1 0.067(2) 0.085(3) 0.057(2) 0.000 0.0252(18) 0.000 C2 0.0608(15) 0.094(2) 0.0445(12) -0.0091(13) 0.0177(11) 0.0002(14) C3 0.0396(11) 0.097(2) 0.0380(10) -0.0005(12) 0.0138(8) -0.0036(12) C4 0.052(2) 0.108(3) 0.063(2) 0.000 0.0050(18) 0.000 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 N21 Ru1 N11 175.92(4) . . ? N21 Ru1 O2 87.27(4) . 2_656 ? N11 Ru1 O2 96.72(3) . 2_656 ? N21 Ru1 P2 83.05(3) . . ? N11 Ru1 P2 95.34(3) . . ? O2 Ru1 P2 100.16(2) 2_656 . ? N21 Ru1 P1 95.07(3) . . ? N11 Ru1 P1 81.30(3) . . ? O2 Ru1 P1 165.18(3) 2_656 . ? P2 Ru1 P1 94.652(12) . . ? C11 P1 C41 108.34(6) . . ? C11 P1 C31 105.49(6) . . ? C41 P1 C31 106.66(6) . . ? C11 P1 Ru1 103.78(4) . . ? C41 P1 Ru1 124.02(4) . . ? C31 P1 Ru1 107.23(4) . . ? C21 P2 C51 104.26(6) . . ? C21 P2 C61 102.44(6) . . ? C51 P2 C61 103.86(6) . . ? C21 P2 Ru1 102.61(4) . . ? C51 P2 Ru1 123.18(4) . . ? C61 P2 Ru1 117.73(4) . . ? C28 O2 Ru1 139.96(8) . 2_656 ? C19 N11 C12 116.91(9) . . ? C19 N11 Ru1 126.88(8) . . ? C12 N11 Ru1 116.09(7) . . ? C19 N12 C18 126.26(10) . . ? C19 N12 H12 117.4(14) . . ? C18 N12 H12 116.3(14) . . ? C22 N21 C29 119.26(10) . . ? C22 N21 Ru1 122.50(8) . . ? C29 N21 Ru1 118.22(7) . . ? C28 N22 C29 117.60(10) . . ? C12 C11 P1 115.28(9) . . ? C12 C11 H11 116.7(12) . . ? P1 C11 H11 126.4(12) . . ? C11 C12 N11 120.57(10) . . ? C11 C12 C13 119.43(10) . . ? N11 C12 C13 120.00(10) . . ? C14 C13 C12 121.20(11) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C13 C14 C15 119.60(11) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C19 C15 C16 118.38(11) . . ? C19 C15 C14 117.49(11) . . ? C16 C15 C14 124.07(11) . . ? C17 C16 C15 122.49(11) . . ? C17 C16 H16 118.8 . . ? C15 C16 H16 118.8 . . ? C16 C17 C18 119.88(11) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? O1 C18 N12 119.22(11) . . ? O1 C18 C17 125.34(12) . . ? N12 C18 C17 115.44(11) . . ? N11 C19 N12 117.72(10) . . ? N11 C19 C15 124.76(10) . . ? N12 C19 C15 117.52(10) . . ? C22 C21 P2 109.48(8) . . ? C22 C21 H21A 109.8 . . ? P2 C21 H21A 109.8 . . ? C22 C21 H21B 109.8 . . ? P2 C21 H21B 109.8 . . ? H21A C21 H21B 108.2 . . ? N21 C22 C23 122.26(11) . . ? N21 C22 C21 116.70(10) . . ? C23 C22 C21 121.01(11) . . ? C24 C23 C22 119.65(11) . . ? C24 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? C23 C24 C25 118.95(11) . . ? C23 C24 H24 120.5 . . ? C25 C24 H24 120.5 . . ? C24 C25 C29 119.51(11) . . ? C24 C25 C26 124.18(11) . . ? C29 C25 C26 116.29(11) . . ? C27 C26 C25 119.36(11) . . ? C27 C26 H26 120.3 . . ? C25 C26 H26 120.3 . . ? C26 C27 C28 120.57(12) . . ? C26 C27 H27 119.7 . . ? C28 C27 H27 119.7 . . ? O2 C28 N22 121.36(10) . . ? O2 C28 C27 117.59(11) . . ? N22 C28 C27 121.02(11) . . ? N22 C29 N21 114.65(10) . . ? N22 C29 C25 125.10(11) . . ? N21 C29 C25 120.25(10) . . ? C33 C31 C32 109.99(12) . . ? C33 C31 P1 114.25(9) . . ? C32 C31 P1 106.76(9) . . ? C33 C31 H31 108.6 . . ? C32 C31 H31 108.6 . . ? P1 C31 H31 108.6 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C43 C41 C42 111.72(11) . . ? C43 C41 P1 114.75(9) . . ? C42 C41 P1 112.16(10) . . ? C43 C41 H41 105.8 . . ? C42 C41 H41 105.8 . . ? P1 C41 H41 105.8 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C52 C51 C53 109.33(10) . . ? C52 C51 P2 113.19(10) . . ? C53 C51 P2 114.07(9) . . ? C52 C51 H51 106.6 . . ? C53 C51 H51 106.6 . . ? P2 C51 H51 106.6 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C62 C61 C63 109.81(12) . . ? C62 C61 P2 113.27(9) . . ? C63 C61 P2 112.26(9) . . ? C62 C61 H61 107.0 . . ? C63 C61 H61 107.0 . . ? P2 C61 H61 107.0 . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C2 C1 C2 117.8(4) . 2_655 ? C2 C1 H1 121.1 . . ? C2 C1 H1 121.1 2_655 . ? C1 C2 C3 122.9(3) . . ? C1 C2 H2 118.6 . . ? C3 C2 H2 118.6 . . ? C2 C3 C4 118.1(3) . . ? C2 C3 H3 121.0 . . ? C4 C3 H3 121.0 . . ? C3 C4 C3 120.3(5) . 2_655 ? C3 C4 H4 119.9 . . ? C3 C4 H4 119.9 2_655 . ? 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 N21 2.0646(10) . ? Ru1 N11 2.1765(9) . ? Ru1 O2 2.1848(9) 2_656 ? Ru1 P2 2.1913(3) . ? Ru1 P1 2.2412(3) . ? P1 C11 1.7537(12) . ? P1 C41 1.8590(13) . ? P1 C31 1.8621(12) . ? P2 C21 1.8484(12) . ? P2 C51 1.8526(13) . ? P2 C61 1.8656(13) . ? O1 C18 1.2397(16) . ? O2 C28 1.2931(14) . ? N11 C19 1.3598(14) . ? N11 C12 1.4029(14) . ? N12 C19 1.3621(15) . ? N12 C18 1.3887(16) . ? N12 H12 0.81(2) . ? N21 C22 1.3480(15) . ? N21 C29 1.3755(15) . ? N22 C28 1.3406(15) . ? N22 C29 1.3530(14) . ? C11 C12 1.3797(16) . ? C11 H11 0.95(2) . ? C12 C13 1.4440(16) . ? C13 C14 1.3522(17) . ? C13 H13 0.9500 . ? C14 C15 1.4195(17) . ? C14 H14 0.9500 . ? C15 C19 1.4127(15) . ? C15 C16 1.4143(17) . ? C16 C17 1.3629(18) . ? C16 H16 0.9500 . ? C17 C18 1.4380(17) . ? C17 H17 0.9500 . ? C21 C22 1.4997(17) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.4011(16) . ? C23 C24 1.3758(19) . ? C23 H23 0.9500 . ? C24 C25 1.4050(17) . ? C24 H24 0.9500 . ? C25 C29 1.4158(15) . ? C25 C26 1.4212(18) . ? C26 C27 1.3558(18) . ? C26 H26 0.9500 . ? C27 C28 1.4480(16) . ? C27 H27 0.9500 . ? C31 C33 1.5308(19) . ? C31 C32 1.5357(19) . ? C31 H31 1.0000 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C41 C43 1.5324(19) . ? C41 C42 1.532(2) . ? C41 H41 1.0000 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C51 C52 1.5366(19) . ? C51 C53 1.5399(18) . ? C51 H51 1.0000 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C61 C62 1.5356(19) . ? C61 C63 1.539(2) . ? C61 H61 1.0000 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C1 C2 1.383(3) . ? C1 C2 1.383(3) 2_655 ? C1 H1 0.9500 . ? C2 C3 1.383(4) . ? C2 H2 0.9500 . ? C3 C4 1.415(4) . ? C3 H3 0.9500 . ? C4 H4 0.9500 . ? 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 N12 H12 O2 0.81(2) 1.88(2) 2.6790(13) 172(2) 2_656 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 C41 P1 C11 C12 151.01(9) . . . . ? C31 P1 C11 C12 -95.08(10) . . . . ? Ru1 P1 C11 C12 17.53(10) . . . . ? P1 C11 C12 N11 -10.41(14) . . . . ? P1 C11 C12 C13 168.97(9) . . . . ? C19 N11 C12 C11 -179.58(10) . . . . ? Ru1 N11 C12 C11 -3.25(14) . . . . ? C19 N11 C12 C13 1.04(15) . . . . ? Ru1 N11 C12 C13 177.38(8) . . . . ? C11 C12 C13 C14 178.33(12) . . . . ? N11 C12 C13 C14 -2.29(18) . . . . ? C12 C13 C14 C15 1.54(19) . . . . ? C13 C14 C15 C19 0.32(18) . . . . ? C13 C14 C15 C16 177.49(12) . . . . ? C19 C15 C16 C17 0.57(18) . . . . ? C14 C15 C16 C17 -176.58(12) . . . . ? C15 C16 C17 C18 0.17(19) . . . . ? C19 N12 C18 O1 -176.66(12) . . . . ? C19 N12 C18 C17 2.61(18) . . . . ? C16 C17 C18 O1 177.60(13) . . . . ? C16 C17 C18 N12 -1.62(18) . . . . ? C12 N11 C19 N12 -178.30(10) . . . . ? Ru1 N11 C19 N12 5.82(14) . . . . ? C12 N11 C19 C15 0.88(16) . . . . ? Ru1 N11 C19 C15 -175.00(8) . . . . ? C18 N12 C19 N11 177.31(11) . . . . ? C18 N12 C19 C15 -1.94(17) . . . . ? C16 C15 C19 N11 -178.95(11) . . . . ? C14 C15 C19 N11 -1.61(17) . . . . ? C16 C15 C19 N12 0.24(16) . . . . ? C14 C15 C19 N12 177.57(11) . . . . ? C51 P2 C21 C22 154.16(9) . . . . ? C61 P2 C21 C22 -97.83(9) . . . . ? Ru1 P2 C21 C22 24.70(9) . . . . ? C29 N21 C22 C23 1.87(18) . . . . ? Ru1 N21 C22 C23 -176.37(9) . . . . ? C29 N21 C22 C21 -176.17(10) . . . . ? Ru1 N21 C22 C21 5.60(15) . . . . ? P2 C21 C22 N21 -20.72(14) . . . . ? P2 C21 C22 C23 161.22(10) . . . . ? N21 C22 C23 C24 1.2(2) . . . . ? C21 C22 C23 C24 179.14(12) . . . . ? C22 C23 C24 C25 -1.9(2) . . . . ? C23 C24 C25 C29 -0.4(2) . . . . ? C23 C24 C25 C26 -178.42(14) . . . . ? C24 C25 C26 C27 178.11(14) . . . . ? C29 C25 C26 C27 0.0(2) . . . . ? C25 C26 C27 C28 -0.4(2) . . . . ? Ru1 O2 C28 N22 55.64(17) 2_656 . . . ? Ru1 O2 C28 C27 -126.37(12) 2_656 . . . ? C29 N22 C28 O2 -179.59(10) . . . . ? C29 N22 C28 C27 2.50(16) . . . . ? C26 C27 C28 O2 -178.85(13) . . . . ? C26 C27 C28 N22 -0.9(2) . . . . ? C28 N22 C29 N21 177.12(10) . . . . ? C28 N22 C29 C25 -3.08(17) . . . . ? C22 N21 C29 N22 175.68(10) . . . . ? Ru1 N21 C29 N22 -6.01(13) . . . . ? C22 N21 C29 C25 -4.12(17) . . . . ? Ru1 N21 C29 C25 174.18(9) . . . . ? C24 C25 C29 N22 -176.39(12) . . . . ? C26 C25 C29 N22 1.84(19) . . . . ? C24 C25 C29 N21 3.40(18) . . . . ? C26 C25 C29 N21 -178.38(12) . . . . ? C11 P1 C31 C33 -58.71(12) . . . . ? C41 P1 C31 C33 56.37(12) . . . . ? Ru1 P1 C31 C33 -168.87(10) . . . . ? C11 P1 C31 C32 63.11(10) . . . . ? C41 P1 C31 C32 178.18(9) . . . . ? Ru1 P1 C31 C32 -47.05(9) . . . . ? C11 P1 C41 C43 30.90(12) . . . . ? C31 P1 C41 C43 -82.24(11) . . . . ? Ru1 P1 C41 C43 152.67(8) . . . . ? C11 P1 C41 C42 159.79(10) . . . . ? C31 P1 C41 C42 46.66(11) . . . . ? Ru1 P1 C41 C42 -78.44(10) . . . . ? C21 P2 C51 C52 166.50(9) . . . . ? C61 P2 C51 C52 59.54(11) . . . . ? Ru1 P2 C51 C52 -77.69(10) . . . . ? C21 P2 C51 C53 40.65(11) . . . . ? C61 P2 C51 C53 -66.31(10) . . . . ? Ru1 P2 C51 C53 156.46(8) . . . . ? C21 P2 C61 C62 162.93(10) . . . . ? C51 P2 C61 C62 -88.76(11) . . . . ? Ru1 P2 C61 C62 51.30(11) . . . . ? C21 P2 C61 C63 37.85(10) . . . . ? C51 P2 C61 C63 146.17(9) . . . . ? Ru1 P2 C61 C63 -73.78(10) . . . . ? C2 C1 C2 C3 0.03(19) 2_655 . . . ? C1 C2 C3 C4 -0.1(4) . . . . ? C2 C3 C4 C3 0.03(18) . . . 2_655 ?