#------------------------------------------------------------------------------ #$Date: 2026-06-26 00:52:38 +0100 (Fri, 26 Jun 2026) $ #$Revision: 306653 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721164.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_7721164 loop_ _publ_author_name 'Marretta, Laura' 'Valcanover, Daniel' 'Buono, Maria Pia' 'Pirker, Christine' 'Amata, Sara' 'Keppler, Bernhard K.' 'Palumbo Piccionello, Antonio' 'Terenzi, Alessio' 'Berger, Walter' 'Barone, Giampaolo' _publ_section_title ; Novel Ruthenium(II) Complexes Bearing Polypyridyl and 1,2,4-Oxadiazole Ligands: From Synthesis to In Vitro and In Vivo Anticancer Evaluation ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00693K _journal_year 2026 _chemical_formula_moiety 'C34 H27 N7 O Ru, 2(F6 P), 1.5(C2 H3 N)' _chemical_formula_sum 'C37 H31.5 F12 N8.5 O P2 Ru' _chemical_formula_weight 1002.22 _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 geom _atom_sites_solution_primary direct _audit_creation_method ;FinalCif V137 by Daniel Kratzert, Freiburg 2026, https://dkratzert.de/finalcif.html ; _audit_update_record ; 2026-06-17 deposited with the CCDC. 2026-06-23 downloaded from the CCDC. ; _cell_angle_alpha 87.10(2) _cell_angle_beta 81.99(3) _cell_angle_gamma 88.08(3) _cell_formula_units_Z 2 _cell_length_a 9.433(5) _cell_length_b 14.141(6) _cell_length_c 14.988(5) _cell_measurement_reflns_used 31202 _cell_measurement_temperature 100.0(1) _cell_measurement_theta_max 77.089 _cell_measurement_theta_min 2.981 _cell_volume 1976.5(15) _computing_cell_refinement 'XDS (Kabsch, 2010)' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'XDS (Kabsch, 2010)' _computing_molecular_graphics 'SHELXLE (Huebschle, 2011)' _computing_publication_material 'FINALCIF (Kratzert)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick 2015)' _diffrn_ambient_temperature 100.0(1) _diffrn_detector 'EIGER2 500K' _diffrn_detector_area_resol_mean 13.33 _diffrn_detector_type 'hybrid pixel detector' _diffrn_measured_fraction_theta_full 0.955 _diffrn_measured_fraction_theta_max 0.921 _diffrn_measurement_device 'kappa goniometer' _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method '\f and \w scans' _diffrn_measurement_specimen_support 'Mitegen LD loop' _diffrn_radiation_monochromator 'multilayer optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0224 _diffrn_reflns_av_unetI/netI 0.0194 _diffrn_reflns_Laue_measured_fraction_full 0.955 _diffrn_reflns_Laue_measured_fraction_max 0.921 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 34346 _diffrn_reflns_point_group_measured_fraction_full 0.955 _diffrn_reflns_point_group_measured_fraction_max 0.921 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 77.089 _diffrn_reflns_theta_min 2.981 _diffrn_source_current 1.2 _diffrn_source_power 0.060 _diffrn_source_target Cu _diffrn_source_type 'Incoatec ImuS Diamond' _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 4.893 _exptl_absorpt_correction_T_max 0.5965 _exptl_absorpt_correction_T_min 0.4847 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.684 _exptl_crystal_description block _exptl_crystal_F_000 1006 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.798 _refine_diff_density_min -1.321 _refine_diff_density_rms 0.106 _refine_ls_extinction_coef 0.00093(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2025/1 (Sheldrick 2025)' _refine_ls_goodness_of_fit_ref 1.166 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 707 _refine_ls_number_reflns 7685 _refine_ls_number_restraints 876 _refine_ls_restrained_S_all 1.107 _refine_ls_R_factor_all 0.0511 _refine_ls_R_factor_gt 0.0506 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+11.0748P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1210 _refine_ls_wR_factor_ref 0.1216 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7605 _reflns_number_total 7685 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00693k2.cif _cod_data_source_block MB15_reviewer _cod_original_formula_sum 'C37 H31.50 F12 N8.50 O P2 Ru' _cod_database_code 7721164 _shelx_shelxl_version_number 2025/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.527 _shelx_estimated_absorpt_t_max 0.640 _diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800' _shelx_res_file ; TITL MB15_a.res in P-1 MB15_reviewer.res created by SHELXL-2025/1 at 09:20:36 on 17-Jun-2026 REM Old TITL MB15 in P-1 REM SHELXT solution in P-1: R1 0.145, Rweak 0.020, Alpha 0.059 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C81 N20 O2 F20 P4 I2 REM LIST 6 REM SIMU_ACN 0.01 0.02 3 CELL 1.54178 9.433 14.1414 14.9876 87.104 81.986 88.084 ZERR 2 0.0051 0.0056 0.0048 0.023 0.032 0.031 LATT 1 SFAC C H F N O P Ru UNIT 74 63 24 17 2 4 2 SADI_PF6 P F1 P F2 P F3 P F4 P F5 P F6 SADI_PF6 F1 F2 F2 F3 F3 F4 F4 F1 F5 F1 F5 F3 F6 F1 F6 F3 RIGU SADI N1_3 C1_3 N1A C1A SADI C1_3 C2_3 C1A C2A SADI 0.04 N1_3 C2_3 N1A C2A EADP N1_3 N1A EADP C1_3 C1A EADP C2_3 C2A ISOR 0.01 0.02 C2_3 C2A L.S. 25 PLAN 5 SIZE 0.1 0.14 0.15 TEMP -173.2 CONF LIST 4 BOND BOND $H MORE -1 fmap 2 ACTA TAGS OMIT -2 -5 17 REM REM REM WGHT 0.018700 11.074800 EXTI 0.000935 FVAR 0.41152 0.58301 0.79767 RU1 7 0.550249 0.263967 0.314464 11.00000 0.01959 0.01541 = 0.02154 -0.00022 -0.00191 -0.00060 O1 5 0.516696 0.227315 0.525115 11.00000 0.03123 0.01997 = 0.01899 -0.00126 0.00059 0.00108 N1 4 0.570465 0.204474 0.437000 11.00000 0.02987 0.01626 = 0.02015 -0.00171 -0.00145 0.00127 N2 4 0.624506 0.084372 0.531203 11.00000 0.02872 0.02062 = 0.02393 -0.00076 -0.00159 -0.00157 N3 4 0.721527 0.351078 0.313934 11.00000 0.02326 0.01893 = 0.02601 0.00151 -0.00319 0.00031 N4 4 0.448019 0.387179 0.361011 11.00000 0.02338 0.01802 = 0.02525 -0.00289 -0.00457 0.00396 N5 4 0.524785 0.304479 0.182783 11.00000 0.03066 0.02209 = 0.02295 -0.00224 -0.00515 0.00785 N6 4 0.366213 0.194011 0.300716 11.00000 0.02384 0.01897 = 0.03488 -0.00596 -0.00018 0.00059 N7 4 0.667305 0.136218 0.285756 11.00000 0.02117 0.01686 = 0.02369 -0.00187 -0.00147 0.00114 C1 1 0.510528 0.155772 0.674459 11.00000 0.03323 0.02385 = 0.02173 -0.00212 0.00176 -0.00570 C2 1 0.395111 0.215884 0.707743 11.00000 0.03451 0.02588 = 0.03485 -0.00347 0.00339 -0.00538 AFIX 43 H2 2 0.346018 0.254283 0.667426 11.00000 -1.20000 AFIX 0 C3 1 0.354419 0.218192 0.799648 11.00000 0.04054 0.03105 = 0.03646 -0.00898 0.00910 -0.00741 AFIX 43 H3 2 0.277290 0.258603 0.823318 11.00000 -1.20000 AFIX 0 C4 1 0.427443 0.160686 0.857630 11.00000 0.05152 0.03575 = 0.02552 -0.00612 0.00671 -0.01039 AFIX 43 H4 2 0.398535 0.162655 0.920830 11.00000 -1.20000 AFIX 0 C5 1 0.540526 0.100913 0.826124 11.00000 0.05271 0.03049 = 0.02244 -0.00174 -0.00166 -0.00734 C6 1 0.581555 0.099099 0.733216 11.00000 0.04308 0.02383 = 0.02583 -0.00258 0.00084 -0.00342 AFIX 43 H6 2 0.658898 0.058667 0.709903 11.00000 -1.20000 AFIX 0 C7 1 0.553973 0.151862 0.577574 11.00000 0.02680 0.02033 = 0.02394 0.00140 -0.00196 -0.00415 C8 1 0.632885 0.120233 0.444380 11.00000 0.02515 0.01602 = 0.02391 0.00097 -0.00306 0.00032 C9 1 0.618736 0.039144 0.889807 11.00000 0.08227 0.05271 = 0.02825 0.00372 -0.00618 0.00686 AFIX 137 H9A 2 0.603018 0.065090 0.949904 11.00000 -1.50000 H9B 2 0.721458 0.037567 0.867461 11.00000 -1.50000 H9C 2 0.582412 -0.025250 0.893321 11.00000 -1.50000 AFIX 0 C10 1 0.687487 0.443052 0.335128 11.00000 0.02787 0.01790 = 0.02396 -0.00049 -0.00290 -0.00146 C11 1 0.533177 0.461360 0.364747 11.00000 0.02839 0.01779 = 0.02495 -0.00080 -0.00331 -0.00105 C12 1 0.404343 0.274323 0.154472 11.00000 0.03162 0.02691 = 0.03263 -0.00808 -0.00870 0.00712 C13 1 0.315443 0.211411 0.220228 11.00000 0.02588 0.02793 = 0.03964 -0.01162 -0.00915 0.00470 C14 1 0.714888 0.105398 0.202962 11.00000 0.02536 0.02304 = 0.02070 -0.00492 -0.00020 0.00174 AFIX 43 H14 2 0.697475 0.143277 0.151239 11.00000 -1.20000 AFIX 0 C15 1 0.789351 0.018759 0.191823 11.00000 0.02614 0.02555 = 0.03232 -0.00969 -0.00105 -0.00155 AFIX 43 H15 2 0.821460 -0.001909 0.132906 11.00000 -1.20000 AFIX 0 C16 1 0.816280 -0.036732 0.266125 11.00000 0.02463 0.02068 = 0.03553 -0.00500 -0.00067 0.00127 AFIX 43 H16 2 0.868266 -0.095187 0.258956 11.00000 -1.20000 AFIX 0 C17 1 0.766104 -0.005847 0.352057 11.00000 0.02522 0.02090 = 0.03011 -0.00118 -0.00075 0.00067 AFIX 43 H17 2 0.782389 -0.043108 0.404374 11.00000 -1.20000 AFIX 0 C18 1 0.692505 0.079746 0.359460 11.00000 0.02368 0.01598 = 0.02474 0.00106 -0.00242 0.00105 C19 1 0.860946 0.328031 0.286145 11.00000 0.01989 0.02438 = 0.03501 -0.00368 -0.00363 0.00079 AFIX 43 H19 2 0.885942 0.264356 0.272004 11.00000 -1.20000 AFIX 0 C20 1 0.967410 0.393246 0.277665 11.00000 0.02580 0.02904 = 0.03718 -0.00155 -0.00310 -0.00115 AFIX 43 H20 2 1.063719 0.374826 0.257085 11.00000 -1.20000 AFIX 0 C21 1 0.932922 0.486383 0.299463 11.00000 0.02904 0.02737 = 0.03973 -0.00219 -0.00296 -0.00899 AFIX 43 H21 2 1.004898 0.532548 0.293923 11.00000 -1.20000 AFIX 0 C22 1 0.790702 0.510534 0.329573 11.00000 0.03414 0.02490 = 0.03882 -0.00245 -0.00572 -0.00223 AFIX 43 H22 2 0.764874 0.573375 0.346246 11.00000 -1.20000 AFIX 0 C23 1 0.477774 0.546749 0.397750 11.00000 0.03276 0.02151 = 0.03205 -0.00106 -0.00291 0.00181 AFIX 43 H23 2 0.538563 0.598793 0.398765 11.00000 -1.20000 AFIX 0 C24 1 0.332855 0.555486 0.429256 11.00000 0.03252 0.02256 = 0.03270 -0.00107 -0.00464 0.00664 AFIX 43 H24 2 0.293040 0.613583 0.451827 11.00000 -1.20000 AFIX 0 C25 1 0.247098 0.478405 0.427348 11.00000 0.02677 0.02648 = 0.02802 -0.00026 -0.00114 0.00392 AFIX 43 H25 2 0.147982 0.482460 0.449988 11.00000 -1.20000 AFIX 0 C26 1 0.307401 0.394863 0.391948 11.00000 0.02174 0.02356 = 0.02606 -0.00133 -0.00067 0.00381 AFIX 43 H26 2 0.248199 0.342259 0.389573 11.00000 -1.20000 AFIX 0 C27 1 0.612201 0.360127 0.126067 11.00000 0.04220 0.02287 = 0.02712 0.00293 -0.00147 0.00355 AFIX 43 H27 2 0.696789 0.381283 0.145653 11.00000 -1.20000 AFIX 0 C28 1 0.584298 0.387878 0.040499 11.00000 0.06515 0.03304 = 0.02527 -0.00061 -0.00084 0.01148 AFIX 43 H28 2 0.648583 0.427189 0.001983 11.00000 -1.20000 AFIX 0 C29 1 0.460715 0.357348 0.011738 11.00000 0.06589 0.04253 = 0.02734 -0.00932 -0.01091 0.02003 AFIX 43 H29 2 0.438637 0.375461 -0.046767 11.00000 -1.20000 AFIX 0 C30 1 0.369998 0.299853 0.070073 11.00000 0.04665 0.04470 = 0.03570 -0.01370 -0.01641 0.01428 AFIX 43 H30 2 0.284630 0.278207 0.051892 11.00000 -1.20000 AFIX 0 C31 1 0.191784 0.171277 0.202457 11.00000 0.02924 0.04903 = 0.06422 -0.02363 -0.01253 0.00421 AFIX 43 H31 2 0.157386 0.184779 0.146430 11.00000 -1.20000 AFIX 0 C32 1 0.118467 0.111180 0.267102 11.00000 0.02261 0.04727 = 0.08695 -0.02385 -0.00655 -0.00644 AFIX 43 H32 2 0.032759 0.083438 0.255786 11.00000 -1.20000 AFIX 0 C33 1 0.169307 0.091519 0.347633 11.00000 0.02842 0.02980 = 0.07158 -0.01490 0.00676 -0.00797 AFIX 43 H33 2 0.120730 0.049476 0.392208 11.00000 -1.20000 AFIX 0 C34 1 0.293820 0.134736 0.362326 11.00000 0.02584 0.02146 = 0.04047 -0.00491 0.00487 -0.00549 AFIX 43 H34 2 0.329092 0.121825 0.418162 11.00000 -1.20000 AFIX 0 PART -2 N1A 4 0.784715 0.545887 0.108368 10.25000 0.05122 0.03389 = 0.05047 0.00595 -0.01039 -0.01296 C1A 1 0.878506 0.537632 0.053651 10.25000 0.05292 0.03224 = 0.05308 0.00500 -0.00715 -0.01216 C2A 1 0.972994 0.523142 -0.029182 10.25000 0.06793 0.06562 = 0.05601 0.00106 -0.00442 0.00700 AFIX 137 H2AA 2 0.916234 0.510841 -0.077167 10.25000 -1.50000 H2AB 2 1.037729 0.468815 -0.020560 10.25000 -1.50000 H2AC 2 1.029184 0.579929 -0.046067 10.25000 -1.50000 AFIX 0 RESI PF6 1 PART 1 P 6 1.001872 0.237201 0.557607 31.00000 0.02352 0.03031 = 0.03267 0.00195 -0.00096 0.00501 F1 3 1.008284 0.259140 0.452242 31.00000 0.05226 0.04559 = 0.03453 0.00629 -0.00901 0.00614 F2 3 0.999414 0.348440 0.573368 31.00000 0.03793 0.03736 = 0.07219 -0.02353 -0.00983 -0.00012 F3 3 0.994940 0.215977 0.663567 31.00000 0.08632 0.11283 = 0.03547 0.01664 0.00629 0.05835 F4 3 1.002189 0.126070 0.542436 31.00000 0.04866 0.02305 = 0.08483 0.00778 0.01309 0.00720 F5 3 0.830899 0.242095 0.569009 31.00000 0.02367 0.02722 = 0.09576 0.00289 0.00443 -0.00299 F6 3 1.172758 0.232692 0.547032 31.00000 0.02785 0.06815 = 0.05468 -0.01027 -0.01027 0.01363 PART 2 P1 6 0.983248 0.238122 0.562192 -31.00000 0.01869 0.03197 = 0.04088 0.00182 -0.00296 0.01148 F1A 3 0.963791 0.225838 0.462671 -31.00000 0.04735 0.09567 = 0.04345 -0.01096 -0.01250 0.02712 F2A 3 0.994745 0.349735 0.539702 -31.00000 0.04177 0.03292 = 0.11614 0.01557 0.00326 0.00764 F3A 3 1.017790 0.252408 0.657422 -31.00000 0.02532 0.09713 = 0.04503 -0.00881 -0.00684 0.00303 F4A 3 0.983180 0.127933 0.584556 -31.00000 0.02117 0.03241 = 0.11607 0.01840 -0.01495 0.00862 F5A 3 0.815292 0.242042 0.585880 -31.00000 0.01929 0.05172 = 0.05734 0.02129 -0.00235 0.01528 F6A 3 1.157400 0.230964 0.529351 -31.00000 0.02035 0.06462 = 0.06265 0.00557 0.00669 0.01373 RESI PF6 2 PART 1 P 6 0.952302 0.201386 -0.014730 21.00000 0.02771 0.04468 = 0.02335 -0.00489 -0.00151 0.00078 F1 3 0.909497 0.300936 -0.059449 21.00000 0.05845 0.04929 = 0.06148 0.00623 -0.02420 0.00183 F2 3 0.926597 0.245929 0.083229 21.00000 0.03265 0.07054 = 0.03009 -0.01707 -0.00064 0.00164 F3 3 0.994052 0.102167 0.031528 21.00000 0.07735 0.04378 = 0.05455 0.00811 -0.00476 0.00007 F4 3 0.975795 0.156396 -0.111272 21.00000 0.04774 0.07030 = 0.03139 -0.01967 0.00380 -0.00509 F5 3 0.787140 0.172984 -0.001413 21.00000 0.03557 0.09033 = 0.04035 -0.01458 -0.00012 -0.01241 F6 3 1.114797 0.231075 -0.025509 21.00000 0.02511 0.08060 = 0.03756 -0.00018 -0.00087 -0.00779 PART 2 P2 6 0.978578 0.228799 -0.024278 -21.00000 0.03549 0.06181 = 0.02802 -0.00515 -0.00451 0.00482 F1A 3 0.868917 0.310273 -0.047892 -21.00000 0.04205 0.08473 = 0.04688 -0.01724 -0.01360 0.01825 F2A 3 0.965399 0.261404 0.077575 -21.00000 0.04719 0.08755 = 0.03289 -0.01334 -0.00752 0.00447 F3A 3 1.089942 0.146457 0.000120 -21.00000 0.06894 0.04907 = 0.05495 -0.01309 -0.02956 0.01468 F4A 3 0.996316 0.195460 -0.123772 -21.00000 0.04347 0.06374 = 0.03196 -0.00925 0.00022 -0.00129 F5A 3 0.847209 0.156256 0.003989 -21.00000 0.05551 0.09860 = 0.03776 -0.00798 0.01238 -0.02153 F6A 3 1.109768 0.299142 -0.050795 -21.00000 0.03811 0.05990 = 0.04319 -0.00494 0.00562 -0.00329 RESI ACN 3 PART -1 N1 4 0.778999 0.559333 0.111873 10.25000 0.05122 0.03389 = 0.05047 0.00595 -0.01039 -0.01296 C1 1 0.871646 0.537742 0.060260 10.25000 0.05292 0.03224 = 0.05308 0.00500 -0.00715 -0.01216 C2 1 10.998587 10.497367 10.009542 10.25000 0.06793 0.06562 = 0.05601 0.00106 -0.00442 0.00700 AFIX 137 H2A 2 0.971684 0.446304 -0.026110 10.25000 -1.50000 H2B 2 1.063264 0.471869 0.051180 10.25000 -1.50000 H2C 2 1.047028 0.546507 -0.030892 10.25000 -1.50000 AFIX 0 RESI ACN 4 PART 0 N1 4 0.711871 0.501248 -0.184874 11.00000 0.05992 0.03895 = 0.03810 -0.00105 0.00533 -0.00243 C1 1 0.714606 0.421823 -0.197083 11.00000 0.03389 0.03838 = 0.02695 0.00067 0.00074 -0.00351 C2 1 0.719133 0.320997 -0.211921 11.00000 0.04830 0.03708 = 0.03650 -0.00312 -0.00974 -0.00344 AFIX 137 H2A 2 0.649589 0.307342 -0.252088 11.00000 -1.50000 H2B 2 0.695410 0.285705 -0.154077 11.00000 -1.50000 H2C 2 0.815456 0.301913 -0.239608 11.00000 -1.50000 REM REM MB15_reviewer.hkl REM AFIX 0 HKLF 4 REM MB15_a.res in P-1 REM wR2 = 0.1216, GooF = S = 1.166, Restrained GooF = 1.107 for all data REM R1 = 0.0506 for 7605 Fo > 4sig(Fo) and 0.0511 for all 7685 data REM 707 parameters refined using 876 restraints END WGHT 0.0185 11.1020 REM Highest difference peak 0.798, deepest hole -1.321, 1-sigma level 0.106 Q1 1 0.5275 0.2980 0.3997 11.00000 0.05 0.80 Q2 1 0.5176 0.2706 0.2311 11.00000 0.05 0.71 Q3 1 0.4583 0.2244 0.2815 11.00000 0.05 0.67 Q4 1 0.5793 0.2266 0.2319 11.00000 0.05 0.63 Q5 1 0.6319 0.3221 0.3486 11.00000 0.05 0.62 ; _shelx_res_checksum 12845 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 Ru1 Ru 0.55025(3) 0.26397(2) 0.31446(2) 0.01895(11) Uani 1 1 d . . . . . O1 O 0.5167(3) 0.2273(2) 0.52511(19) 0.0238(6) Uani 1 1 d . . . . . N1 N 0.5705(4) 0.2045(2) 0.4370(2) 0.0223(7) Uani 1 1 d . . . . . N2 N 0.6245(4) 0.0844(3) 0.5312(2) 0.0246(8) Uani 1 1 d . . . . . N3 N 0.7215(4) 0.3511(3) 0.3139(2) 0.0229(7) Uani 1 1 d . . . . . N4 N 0.4480(4) 0.3872(2) 0.3610(2) 0.0221(7) Uani 1 1 d . . . . . N5 N 0.5248(4) 0.3045(3) 0.1828(2) 0.0252(8) Uani 1 1 d . . . . . N6 N 0.3662(4) 0.1940(3) 0.3007(3) 0.0261(8) Uani 1 1 d . . . . . N7 N 0.6673(4) 0.1362(2) 0.2858(2) 0.0207(7) Uani 1 1 d . . . . . C1 C 0.5105(5) 0.1558(3) 0.6745(3) 0.0267(9) Uani 1 1 d . . . . . C2 C 0.3951(5) 0.2159(3) 0.7077(3) 0.0323(10) Uani 1 1 d . . . . . H2 H 0.346018 0.254283 0.667426 0.039 Uiso 1 1 calc R U . . . C3 C 0.3544(6) 0.2182(4) 0.7996(4) 0.0370(11) Uani 1 1 d . . . . . H3 H 0.277290 0.258603 0.823318 0.044 Uiso 1 1 calc R U . . . C4 C 0.4274(6) 0.1607(4) 0.8576(3) 0.0384(12) Uani 1 1 d . . . . . H4 H 0.398535 0.162655 0.920830 0.046 Uiso 1 1 calc R U . . . C5 C 0.5405(6) 0.1009(4) 0.8261(3) 0.0354(11) Uani 1 1 d . . . . . C6 C 0.5816(6) 0.0991(3) 0.7332(3) 0.0313(10) Uani 1 1 d . . . . . H6 H 0.658898 0.058667 0.709903 0.038 Uiso 1 1 calc R U . . . C7 C 0.5540(5) 0.1519(3) 0.5776(3) 0.0238(9) Uani 1 1 d . . . . . C8 C 0.6329(5) 0.1202(3) 0.4444(3) 0.0218(8) Uani 1 1 d . . . . . C9 C 0.6187(8) 0.0391(5) 0.8898(4) 0.0549(17) Uani 1 1 d . . . . . H9A H 0.603018 0.065090 0.949904 0.082 Uiso 1 1 calc R U . . . H9B H 0.721458 0.037567 0.867461 0.082 Uiso 1 1 calc R U . . . H9C H 0.582412 -0.025250 0.893321 0.082 Uiso 1 1 calc R U . . . C10 C 0.6875(5) 0.4431(3) 0.3351(3) 0.0233(9) Uani 1 1 d . . . . . C11 C 0.5332(5) 0.4614(3) 0.3647(3) 0.0237(9) Uani 1 1 d . . . . . C12 C 0.4043(5) 0.2743(3) 0.1545(3) 0.0299(10) Uani 1 1 d . . . . . C13 C 0.3154(5) 0.2114(3) 0.2202(3) 0.0305(10) Uani 1 1 d . . . . . C14 C 0.7149(5) 0.1054(3) 0.2030(3) 0.0232(9) Uani 1 1 d . . . . . H14 H 0.697475 0.143277 0.151239 0.028 Uiso 1 1 calc R U . . . C15 C 0.7894(5) 0.0188(3) 0.1918(3) 0.0280(10) Uani 1 1 d . . . . . H15 H 0.821460 -0.001909 0.132906 0.034 Uiso 1 1 calc R U . . . C16 C 0.8163(5) -0.0367(3) 0.2661(3) 0.0272(9) Uani 1 1 d . . . . . H16 H 0.868266 -0.095187 0.258956 0.033 Uiso 1 1 calc R U . . . C17 C 0.7661(5) -0.0058(3) 0.3521(3) 0.0257(9) Uani 1 1 d . . . . . H17 H 0.782389 -0.043108 0.404374 0.031 Uiso 1 1 calc R U . . . C18 C 0.6925(5) 0.0797(3) 0.3595(3) 0.0217(8) Uani 1 1 d . . . . . C19 C 0.8609(5) 0.3280(3) 0.2861(3) 0.0264(9) Uani 1 1 d . . . . . H19 H 0.885942 0.264356 0.272004 0.032 Uiso 1 1 calc R U . . . C20 C 0.9674(5) 0.3932(3) 0.2777(3) 0.0308(10) Uani 1 1 d . . . . . H20 H 1.063719 0.374826 0.257085 0.037 Uiso 1 1 calc R U . . . C21 C 0.9329(5) 0.4864(3) 0.2995(3) 0.0320(10) Uani 1 1 d . . . . . H21 H 1.004898 0.532548 0.293923 0.038 Uiso 1 1 calc R U . . . C22 C 0.7907(5) 0.5105(3) 0.3296(3) 0.0325(10) Uani 1 1 d . . . . . H22 H 0.764874 0.573375 0.346246 0.039 Uiso 1 1 calc R U . . . C23 C 0.4778(5) 0.5467(3) 0.3978(3) 0.0290(10) Uani 1 1 d . . . . . H23 H 0.538563 0.598793 0.398765 0.035 Uiso 1 1 calc R U . . . C24 C 0.3329(5) 0.5555(3) 0.4293(3) 0.0294(10) Uani 1 1 d . . . . . H24 H 0.293040 0.613583 0.451827 0.035 Uiso 1 1 calc R U . . . C25 C 0.2471(5) 0.4784(3) 0.4273(3) 0.0275(9) Uani 1 1 d . . . . . H25 H 0.147982 0.482460 0.449988 0.033 Uiso 1 1 calc R U . . . C26 C 0.3074(5) 0.3949(3) 0.3919(3) 0.0241(9) Uani 1 1 d . . . . . H26 H 0.248199 0.342259 0.389573 0.029 Uiso 1 1 calc R U . . . C27 C 0.6122(6) 0.3601(3) 0.1261(3) 0.0313(10) Uani 1 1 d . . . . . H27 H 0.696789 0.381283 0.145653 0.038 Uiso 1 1 calc R U . . . C28 C 0.5843(7) 0.3879(4) 0.0405(3) 0.0420(12) Uani 1 1 d . . . . . H28 H 0.648583 0.427189 0.001983 0.050 Uiso 1 1 calc R U . . . C29 C 0.4607(7) 0.3573(4) 0.0117(4) 0.0451(13) Uani 1 1 d . . . . . H29 H 0.438637 0.375461 -0.046767 0.054 Uiso 1 1 calc R U . . . C30 C 0.3700(6) 0.2999(4) 0.0701(4) 0.0413(12) Uani 1 1 d . . . . . H30 H 0.284630 0.278207 0.051892 0.050 Uiso 1 1 calc R U . . . C31 C 0.1918(6) 0.1713(4) 0.2025(4) 0.0463(13) Uani 1 1 d . . . . . H31 H 0.157386 0.184779 0.146430 0.056 Uiso 1 1 calc R U . . . C32 C 0.1185(6) 0.1112(4) 0.2671(5) 0.0515(15) Uani 1 1 d . . . . . H32 H 0.032759 0.083438 0.255786 0.062 Uiso 1 1 calc R U . . . C33 C 0.1693(6) 0.0915(4) 0.3476(5) 0.0440(13) Uani 1 1 d . . . . . H33 H 0.120730 0.049476 0.392208 0.053 Uiso 1 1 calc R U . . . C34 C 0.2938(5) 0.1347(3) 0.3623(4) 0.0299(10) Uani 1 1 d . . . . . H34 H 0.329092 0.121825 0.418162 0.036 Uiso 1 1 calc R U . . . N1A^b N 0.785(16) 0.546(13) 0.108(10) 0.045(12) Uani 0.25 1 d D . P A -2 C1A^b C 0.879(16) 0.538(13) 0.054(10) 0.046(4) Uani 0.25 1 d D . P A -2 C2A^b C 0.973(5) 0.523(3) -0.029(2) 0.064(7) Uani 0.25 1 d D U P A -2 H2AA^b H 0.916234 0.510841 -0.077167 0.096 Uiso 0.25 1 calc R U P A -2 H2AB^b H 1.037729 0.468815 -0.020560 0.096 Uiso 0.25 1 calc R U P A -2 H2AC^b H 1.029184 0.579929 -0.046067 0.096 Uiso 0.25 1 calc R U P A -2 P_1^a P 1.0019(10) 0.2372(7) 0.5576(7) 0.0294(12) Uani 0.80(3) 1 d D . P B 1 F1_1^a F 1.0083(12) 0.2591(6) 0.4522(4) 0.0443(18) Uani 0.80(3) 1 d D . P B 1 F2_1^a F 0.9994(14) 0.3484(6) 0.5734(7) 0.048(2) Uani 0.80(3) 1 d D . P B 1 F3_1^a F 0.9949(15) 0.2160(11) 0.6636(5) 0.082(4) Uani 0.80(3) 1 d D . P B 1 F4_1^a F 1.0022(9) 0.1261(4) 0.5424(8) 0.055(2) Uani 0.80(3) 1 d D . P B 1 F5_1^a F 0.8309(10) 0.2421(9) 0.5690(10) 0.050(3) Uani 0.80(3) 1 d D . P B 1 F6_1^a F 1.1728(10) 0.2327(18) 0.5470(9) 0.050(2) Uani 0.80(3) 1 d D . P B 1 P1_1^b P 0.983(5) 0.238(3) 0.562(3) 0.031(4) Uani 0.20(3) 1 d . . P B 2 F1A_1^b F 0.964(4) 0.226(5) 0.463(2) 0.062(10) Uani 0.20(3) 1 d . . P B 2 F2A_1^b F 0.995(6) 0.350(3) 0.540(4) 0.066(10) Uani 0.20(3) 1 d . . P B 2 F3A_1^b F 1.018(4) 0.252(4) 0.657(3) 0.056(9) Uani 0.20(3) 1 d . . P B 2 F4A_1^b F 0.983(3) 0.1279(19) 0.585(4) 0.057(9) Uani 0.20(3) 1 d . . P B 2 F5A_1^b F 0.815(4) 0.242(4) 0.586(3) 0.044(7) Uani 0.20(3) 1 d . . P B 2 F6A_1^b F 1.157(5) 0.231(7) 0.529(3) 0.051(8) Uani 0.20(3) 1 d . . P B 2 P_2^a P 0.9523(7) 0.2014(4) -0.0147(5) 0.0320(11) Uani 0.583(13) 1 d D . P C 1 F1_2^a F 0.9095(11) 0.3009(7) -0.0594(9) 0.055(3) Uani 0.583(13) 1 d D . P C 1 F2_2^a F 0.9266(14) 0.2459(9) 0.0832(8) 0.044(3) Uani 0.583(13) 1 d D . P C 1 F3_2^a F 0.9941(9) 0.1022(5) 0.0315(4) 0.059(2) Uani 0.583(13) 1 d D . P C 1 F4_2^a F 0.9758(13) 0.1564(7) -0.1113(6) 0.050(3) Uani 0.583(13) 1 d D . P C 1 F5_2^a F 0.7871(8) 0.1730(7) -0.0014(7) 0.055(2) Uani 0.583(13) 1 d D . P C 1 F6_2^a F 1.1148(5) 0.2311(6) -0.0255(4) 0.048(2) Uani 0.583(13) 1 d D . P C 1 P2_2^b P 0.9786(11) 0.2288(8) -0.0243(8) 0.0418(19) Uani 0.417(13) 1 d . . P C 2 F1A_2^b F 0.8689(18) 0.3103(14) -0.0479(14) 0.057(4) Uani 0.417(13) 1 d . . P C 2 F2A_2^b F 0.965(2) 0.2614(17) 0.0776(13) 0.055(5) Uani 0.417(13) 1 d . . P C 2 F3A_2^b F 1.0899(12) 0.1465(7) 0.0001(6) 0.056(4) Uani 0.417(13) 1 d . . P C 2 F4A_2^b F 0.9963(18) 0.1955(11) -0.1238(9) 0.047(3) Uani 0.417(13) 1 d . . P C 2 F5A_2^b F 0.8472(16) 0.1563(12) 0.0040(10) 0.065(4) Uani 0.417(13) 1 d . . P C 2 F6A_2^b F 1.1098(9) 0.2991(9) -0.0508(6) 0.048(3) Uani 0.417(13) 1 d . . P C 2 N1_3^a N 0.779(16) 0.559(13) 0.112(10) 0.045(12) Uani 0.25 1 d D . P D -1 C1_3^a C 0.872(16) 0.538(13) 0.060(10) 0.046(4) Uani 0.25 1 d D . P D -1 C2_3^a C 0.998587 0.497367 0.009542 0.064(7) Uani 0.25 1 d D U P D -1 H2A_3^a H 0.971684 0.446304 -0.026110 0.096 Uiso 0.25 1 calc R U P D -1 H2B_3^a H 1.063264 0.471869 0.051180 0.096 Uiso 0.25 1 calc R U P D -1 H2C_3^a H 1.047028 0.546507 -0.030892 0.096 Uiso 0.25 1 calc R U P D -1 N1_4 N 0.7119(6) 0.5012(4) -0.1849(3) 0.0468(12) Uani 1 1 d . . . . . C1_4 C 0.7146(5) 0.4218(4) -0.1971(3) 0.0336(11) Uani 1 1 d . . . . . C2_4 C 0.7191(6) 0.3210(4) -0.2119(4) 0.0402(12) Uani 1 1 d . . . . . H2A_4 H 0.649589 0.307342 -0.252088 0.060 Uiso 1 1 calc R U . . . H2B_4 H 0.695410 0.285705 -0.154077 0.060 Uiso 1 1 calc R U . . . H2C_4 H 0.815456 0.301913 -0.239608 0.060 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01959(17) 0.01541(16) 0.02154(17) -0.00022(12) -0.00191(12) -0.00060(12) O1 0.0312(16) 0.0200(15) 0.0190(14) -0.0013(12) 0.0006(12) 0.0011(13) N1 0.0299(19) 0.0163(16) 0.0202(16) -0.0017(14) -0.0014(14) 0.0013(14) N2 0.0287(19) 0.0206(18) 0.0239(17) -0.0008(14) -0.0016(15) -0.0016(15) N3 0.0233(17) 0.0189(17) 0.0260(18) 0.0015(15) -0.0032(14) 0.0003(14) N4 0.0234(17) 0.0180(17) 0.0252(18) -0.0029(14) -0.0046(14) 0.0040(14) N5 0.0307(19) 0.0221(18) 0.0229(18) -0.0022(14) -0.0051(15) 0.0078(15) N6 0.0238(18) 0.0190(18) 0.035(2) -0.0060(15) -0.0002(15) 0.0006(15) N7 0.0212(17) 0.0169(16) 0.0237(17) -0.0019(14) -0.0015(14) 0.0011(14) C1 0.033(2) 0.024(2) 0.022(2) -0.0021(17) 0.0018(18) -0.0057(19) C2 0.035(3) 0.026(2) 0.035(2) -0.003(2) 0.003(2) -0.005(2) C3 0.041(3) 0.031(3) 0.036(3) -0.009(2) 0.009(2) -0.007(2) C4 0.052(3) 0.036(3) 0.026(2) -0.006(2) 0.007(2) -0.010(2) C5 0.053(3) 0.030(3) 0.022(2) -0.0017(19) -0.002(2) -0.007(2) C6 0.043(3) 0.024(2) 0.026(2) -0.0026(18) 0.001(2) -0.003(2) C7 0.027(2) 0.020(2) 0.024(2) 0.0014(16) -0.0020(17) -0.0041(17) C8 0.025(2) 0.0160(19) 0.0239(19) 0.0010(16) -0.0031(17) 0.0003(16) C9 0.082(5) 0.053(4) 0.028(3) 0.004(3) -0.006(3) 0.007(3) C10 0.028(2) 0.0179(19) 0.024(2) -0.0005(17) -0.0029(17) -0.0015(16) C11 0.028(2) 0.0178(19) 0.025(2) -0.0008(17) -0.0033(17) -0.0010(16) C12 0.032(2) 0.027(2) 0.033(2) -0.0081(18) -0.0087(19) 0.0071(18) C13 0.026(2) 0.028(2) 0.040(2) -0.0116(19) -0.0091(19) 0.0047(18) C14 0.025(2) 0.023(2) 0.0207(19) -0.0049(17) -0.0002(17) 0.0017(17) C15 0.026(2) 0.026(2) 0.032(2) -0.0097(19) -0.0011(19) -0.0015(18) C16 0.025(2) 0.021(2) 0.036(2) -0.0050(18) -0.0007(19) 0.0013(18) C17 0.025(2) 0.021(2) 0.030(2) -0.0012(18) -0.0008(18) 0.0007(18) C18 0.024(2) 0.0160(19) 0.025(2) 0.0011(16) -0.0024(17) 0.0011(16) C19 0.020(2) 0.024(2) 0.035(2) -0.0037(19) -0.0036(18) 0.0008(17) C20 0.026(2) 0.029(2) 0.037(3) -0.002(2) -0.003(2) -0.0012(18) C21 0.029(2) 0.027(2) 0.040(3) -0.002(2) -0.003(2) -0.0090(19) C22 0.034(2) 0.025(2) 0.039(3) -0.002(2) -0.006(2) -0.0022(19) C23 0.033(2) 0.022(2) 0.032(2) -0.0011(19) -0.0029(19) 0.0018(18) C24 0.033(2) 0.023(2) 0.033(2) -0.0011(19) -0.0046(19) 0.0066(18) C25 0.027(2) 0.026(2) 0.028(2) -0.0003(19) -0.0011(18) 0.0039(18) C26 0.022(2) 0.024(2) 0.026(2) -0.0013(18) -0.0007(17) 0.0038(17) C27 0.042(3) 0.023(2) 0.027(2) 0.0029(18) -0.001(2) 0.004(2) C28 0.065(3) 0.033(3) 0.025(2) -0.001(2) -0.001(2) 0.011(2) C29 0.066(4) 0.043(3) 0.027(2) -0.009(2) -0.011(2) 0.020(3) C30 0.047(3) 0.045(3) 0.036(3) -0.014(2) -0.016(2) 0.014(2) C31 0.029(3) 0.049(3) 0.064(4) -0.024(3) -0.013(2) 0.004(2) C32 0.023(2) 0.047(3) 0.087(4) -0.024(3) -0.007(3) -0.006(2) C33 0.028(2) 0.030(3) 0.072(4) -0.015(3) 0.007(2) -0.008(2) C34 0.026(2) 0.021(2) 0.040(3) -0.0049(19) 0.0049(19) -0.0055(18) N1A^b 0.051(9) 0.03(4) 0.050(9) 0.006(16) -0.010(4) -0.013(14) C1A^b 0.053(10) 0.032(6) 0.053(15) 0.005(9) -0.007(6) -0.012(7) C2A^b 0.068(10) 0.066(12) 0.056(13) 0.001(10) -0.004(9) 0.007(8) P_1^a 0.024(3) 0.0303(18) 0.0327(17) 0.0020(14) -0.0010(15) 0.0050(17) F1_1^a 0.052(4) 0.046(3) 0.035(2) 0.006(2) -0.009(2) 0.006(3) F2_1^a 0.038(3) 0.037(3) 0.072(5) -0.024(3) -0.010(4) 0.000(2) F3_1^a 0.086(7) 0.113(8) 0.035(3) 0.017(4) 0.006(3) 0.058(6) F4_1^a 0.049(3) 0.023(2) 0.085(5) 0.008(3) 0.013(4) 0.007(2) F5_1^a 0.024(3) 0.027(3) 0.096(7) 0.003(4) 0.004(3) -0.003(2) F6_1^a 0.028(3) 0.068(4) 0.055(5) -0.010(4) -0.010(2) 0.014(3) P1_1^b 0.019(7) 0.032(7) 0.041(7) 0.002(6) -0.003(5) 0.011(5) F1A_1^b 0.047(15) 0.10(3) 0.043(9) -0.011(12) -0.013(9) 0.027(15) F2A_1^b 0.042(13) 0.033(9) 0.12(3) 0.016(12) 0.00(2) 0.008(8) F3A_1^b 0.025(10) 0.10(2) 0.045(9) -0.009(11) -0.007(8) 0.003(13) F4A_1^b 0.021(10) 0.032(8) 0.12(3) 0.018(10) -0.015(13) 0.009(6) F5A_1^b 0.019(8) 0.052(15) 0.057(13) 0.021(11) -0.002(8) 0.015(8) F6A_1^b 0.020(9) 0.065(18) 0.063(17) 0.01(2) 0.007(9) 0.014(10) P_2^a 0.028(2) 0.045(3) 0.0234(19) -0.005(2) -0.0015(16) 0.0008(16) F1_2^a 0.058(7) 0.049(4) 0.061(6) 0.006(4) -0.024(5) 0.002(4) F2_2^a 0.033(6) 0.071(6) 0.030(3) -0.017(4) -0.001(3) 0.002(4) F3_2^a 0.077(6) 0.044(4) 0.055(4) 0.008(3) -0.005(4) 0.000(4) F4_2^a 0.048(4) 0.070(7) 0.031(4) -0.020(4) 0.004(3) -0.005(5) F5_2^a 0.036(4) 0.090(6) 0.040(4) -0.015(4) 0.000(4) -0.012(4) F6_2^a 0.025(3) 0.081(7) 0.038(3) 0.000(3) -0.001(2) -0.008(3) P2_2^b 0.035(3) 0.062(5) 0.028(3) -0.005(3) -0.005(3) 0.005(3) F1A_2^b 0.042(7) 0.085(7) 0.047(6) -0.017(5) -0.014(5) 0.018(5) F2A_2^b 0.047(11) 0.088(10) 0.033(5) -0.013(5) -0.008(5) 0.004(7) F3A_2^b 0.069(7) 0.049(6) 0.055(6) -0.013(5) -0.030(5) 0.015(5) F4A_2^b 0.043(6) 0.064(8) 0.032(4) -0.009(5) 0.000(4) -0.001(6) F5A_2^b 0.056(7) 0.099(8) 0.038(6) -0.008(5) 0.012(7) -0.022(7) F6A_2^b 0.038(4) 0.060(7) 0.043(5) -0.005(4) 0.006(3) -0.003(4) N1_3^a 0.051(9) 0.03(4) 0.050(9) 0.006(16) -0.010(4) -0.013(14) C1_3^a 0.053(10) 0.032(6) 0.053(15) 0.005(9) -0.007(6) -0.012(7) C2_3^a 0.068(10) 0.066(12) 0.056(13) 0.001(10) -0.004(9) 0.007(8) N1_4 0.060(3) 0.039(2) 0.038(3) -0.001(2) 0.005(2) -0.002(2) C1_4 0.034(3) 0.038(2) 0.027(2) 0.001(2) 0.001(2) -0.004(2) C2_4 0.048(3) 0.037(3) 0.037(3) -0.003(2) -0.010(2) -0.003(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 '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 N1 Ru1 N3 93.49(15) . . ? N1 Ru1 N6 95.07(16) . . ? N3 Ru1 N6 170.41(15) . . ? N1 Ru1 N4 95.89(14) . . ? N3 Ru1 N4 78.67(15) . . ? N6 Ru1 N4 96.14(14) . . ? N1 Ru1 N5 171.28(14) . . ? N3 Ru1 N5 92.86(15) . . ? N6 Ru1 N5 79.11(16) . . ? N4 Ru1 N5 91.22(14) . . ? N1 Ru1 N7 76.15(14) . . ? N3 Ru1 N7 98.09(14) . . ? N6 Ru1 N7 88.17(14) . . ? N4 Ru1 N7 171.29(14) . . ? N5 Ru1 N7 97.04(14) . . ? C7 O1 N1 104.9(3) . . ? C8 N1 O1 105.4(3) . . ? C8 N1 Ru1 120.2(3) . . ? O1 N1 Ru1 134.0(3) . . ? C7 N2 C8 102.8(4) . . ? C19 N3 C10 118.0(4) . . ? C19 N3 Ru1 125.9(3) . . ? C10 N3 Ru1 115.7(3) . . ? C26 N4 C11 119.8(4) . . ? C26 N4 Ru1 124.2(3) . . ? C11 N4 Ru1 115.9(3) . . ? C27 N5 C12 118.4(4) . . ? C27 N5 Ru1 126.1(3) . . ? C12 N5 Ru1 115.4(3) . . ? C34 N6 C13 118.3(4) . . ? C34 N6 Ru1 126.6(3) . . ? C13 N6 Ru1 115.2(3) . . ? C14 N7 C18 118.3(4) . . ? C14 N7 Ru1 126.0(3) . . ? C18 N7 Ru1 115.7(3) . . ? C6 C1 C2 120.5(4) . . ? C6 C1 C7 119.7(4) . . ? C2 C1 C7 119.8(4) . . ? C3 C2 C1 119.1(5) . . ? C3 C2 H2 120.5 . . ? C1 C2 H2 120.5 . . ? C2 C3 C4 119.5(5) . . ? C2 C3 H3 120.3 . . ? C4 C3 H3 120.3 . . ? C5 C4 C3 122.2(5) . . ? C5 C4 H4 118.9 . . ? C3 C4 H4 118.9 . . ? C4 C5 C6 118.1(5) . . ? C4 C5 C9 121.6(5) . . ? C6 C5 C9 120.3(5) . . ? C1 C6 C5 120.6(5) . . ? C1 C6 H6 119.7 . . ? C5 C6 H6 119.7 . . ? N2 C7 O1 113.4(4) . . ? N2 C7 C1 129.5(4) . . ? O1 C7 C1 117.2(4) . . ? N1 C8 N2 113.6(4) . . ? N1 C8 C18 115.2(4) . . ? N2 C8 C18 131.2(4) . . ? C5 C9 H9A 109.5 . . ? C5 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C5 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N3 C10 C22 121.6(4) . . ? N3 C10 C11 114.1(4) . . ? C22 C10 C11 124.3(4) . . ? N4 C11 C23 121.2(4) . . ? N4 C11 C10 115.3(4) . . ? C23 C11 C10 123.4(4) . . ? N5 C12 C30 121.7(5) . . ? N5 C12 C13 115.1(4) . . ? C30 C12 C13 123.2(5) . . ? N6 C13 C31 121.5(5) . . ? N6 C13 C12 115.0(4) . . ? C31 C13 C12 123.4(5) . . ? N7 C14 C15 121.2(4) . . ? N7 C14 H14 119.4 . . ? C15 C14 H14 119.4 . . ? C16 C15 C14 120.1(4) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C15 C16 C17 119.0(4) . . ? C15 C16 H16 120.5 . . ? C17 C16 H16 120.5 . . ? C18 C17 C16 118.6(4) . . ? C18 C17 H17 120.7 . . ? C16 C17 H17 120.7 . . ? N7 C18 C17 122.7(4) . . ? N7 C18 C8 112.7(3) . . ? C17 C18 C8 124.6(4) . . ? N3 C19 C20 122.6(4) . . ? N3 C19 H19 118.7 . . ? C20 C19 H19 118.7 . . ? C19 C20 C21 119.4(4) . . ? C19 C20 H20 120.3 . . ? C21 C20 H20 120.3 . . ? C20 C21 C22 118.6(5) . . ? C20 C21 H21 120.7 . . ? C22 C21 H21 120.7 . . ? C10 C22 C21 119.8(4) . . ? C10 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C24 C23 C11 119.4(5) . . ? C24 C23 H23 120.3 . . ? C11 C23 H23 120.3 . . ? C25 C24 C23 119.0(4) . . ? C25 C24 H24 120.5 . . ? C23 C24 H24 120.5 . . ? C24 C25 C26 119.3(4) . . ? C24 C25 H25 120.3 . . ? C26 C25 H25 120.3 . . ? N4 C26 C25 121.2(4) . . ? N4 C26 H26 119.4 . . ? C25 C26 H26 119.4 . . ? N5 C27 C28 122.7(5) . . ? N5 C27 H27 118.6 . . ? C28 C27 H27 118.6 . . ? C27 C28 C29 118.8(6) . . ? C27 C28 H28 120.6 . . ? C29 C28 H28 120.6 . . ? C28 C29 C30 118.7(5) . . ? C28 C29 H29 120.7 . . ? C30 C29 H29 120.7 . . ? C12 C30 C29 119.6(5) . . ? C12 C30 H30 120.2 . . ? C29 C30 H30 120.2 . . ? C13 C31 C32 119.2(6) . . ? C13 C31 H31 120.4 . . ? C32 C31 H31 120.4 . . ? C33 C32 C31 120.1(5) . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C32 C33 C34 118.3(6) . . ? C32 C33 H33 120.9 . . ? C34 C33 H33 120.9 . . ? N6 C34 C33 122.6(5) . . ? N6 C34 H34 118.7 . . ? C33 C34 H34 118.7 . . ? N1A^b C1A^b C2A^b 167(10) . . ? C1A^b C2A^b H2AA^b 109.5 . . ? C1A^b C2A^b H2AB^b 109.5 . . ? H2AA^b C2A^b H2AB^b 109.5 . . ? C1A^b C2A^b H2AC^b 109.5 . . ? H2AA^b C2A^b H2AC^b 109.5 . . ? H2AB^b C2A^b H2AC^b 109.5 . . ? F1_1^a P_1^a F3_1^a 179.6(8) . . ? F1_1^a P_1^a F6_1^a 90.2(6) . . ? F3_1^a P_1^a F6_1^a 90.0(7) . . ? F1_1^a P_1^a F5_1^a 90.2(6) . . ? F3_1^a P_1^a F5_1^a 89.6(6) . . ? F6_1^a P_1^a F5_1^a 179.5(10) . . ? F1_1^a P_1^a F4_1^a 90.3(5) . . ? F3_1^a P_1^a F4_1^a 90.1(6) . . ? F6_1^a P_1^a F4_1^a 89.6(10) . . ? F5_1^a P_1^a F4_1^a 90.7(7) . . ? F1_1^a P_1^a F2_1^a 90.0(6) . . ? F3_1^a P_1^a F2_1^a 89.6(6) . . ? F6_1^a P_1^a F2_1^a 91.1(11) . . ? F5_1^a P_1^a F2_1^a 88.6(8) . . ? F4_1^a P_1^a F2_1^a 179.3(9) . . ? F3A_1^b P1_1^b F1A_1^b 174(3) . . ? F3A_1^b P1_1^b F5A_1^b 97(3) . . ? F1A_1^b P1_1^b F5A_1^b 88(3) . . ? F3A_1^b P1_1^b F4A_1^b 89(3) . . ? F1A_1^b P1_1^b F4A_1^b 93(3) . . ? F5A_1^b P1_1^b F4A_1^b 90(3) . . ? F3A_1^b P1_1^b F2A_1^b 90(3) . . ? F1A_1^b P1_1^b F2A_1^b 88(3) . . ? F5A_1^b P1_1^b F2A_1^b 94(3) . . ? F4A_1^b P1_1^b F2A_1^b 176(3) . . ? F3A_1^b P1_1^b F6A_1^b 87(3) . . ? F1A_1^b P1_1^b F6A_1^b 87(3) . . ? F5A_1^b P1_1^b F6A_1^b 175(4) . . ? F4A_1^b P1_1^b F6A_1^b 90(4) . . ? F2A_1^b P1_1^b F6A_1^b 87(4) . . ? F6_2^a P_2^a F1_2^a 90.3(5) . . ? F6_2^a P_2^a F4_2^a 91.4(6) . . ? F1_2^a P_2^a F4_2^a 90.4(6) . . ? F6_2^a P_2^a F3_2^a 90.0(5) . . ? F1_2^a P_2^a F3_2^a 179.1(7) . . ? F4_2^a P_2^a F3_2^a 90.4(5) . . ? F6_2^a P_2^a F5_2^a 178.4(7) . . ? F1_2^a P_2^a F5_2^a 89.5(5) . . ? F4_2^a P_2^a F5_2^a 90.1(6) . . ? F3_2^a P_2^a F5_2^a 90.3(5) . . ? F6_2^a P_2^a F2_2^a 89.3(6) . . ? F1_2^a P_2^a F2_2^a 89.9(6) . . ? F4_2^a P_2^a F2_2^a 179.2(7) . . ? F3_2^a P_2^a F2_2^a 89.3(6) . . ? F5_2^a P_2^a F2_2^a 89.1(6) . . ? F4A_2^b P2_2^b F1A_2^b 90.9(10) . . ? F4A_2^b P2_2^b F2A_2^b 178.2(12) . . ? F1A_2^b P2_2^b F2A_2^b 90.8(11) . . ? F4A_2^b P2_2^b F3A_2^b 89.4(8) . . ? F1A_2^b P2_2^b F3A_2^b 179.7(12) . . ? F2A_2^b P2_2^b F3A_2^b 88.9(10) . . ? F4A_2^b P2_2^b F6A_2^b 90.3(8) . . ? F1A_2^b P2_2^b F6A_2^b 90.6(9) . . ? F2A_2^b P2_2^b F6A_2^b 88.9(9) . . ? F3A_2^b P2_2^b F6A_2^b 89.3(7) . . ? F4A_2^b P2_2^b F5A_2^b 90.2(8) . . ? F1A_2^b P2_2^b F5A_2^b 90.4(10) . . ? F2A_2^b P2_2^b F5A_2^b 90.6(10) . . ? F3A_2^b P2_2^b F5A_2^b 89.7(9) . . ? F6A_2^b P2_2^b F5A_2^b 178.9(10) . . ? N1_3^a C1_3^a C2_3^a 168(10) . . ? C1_3^a C2_3^a H2A_3^a 109.5 . . ? C1_3^a C2_3^a H2B_3^a 109.5 . . ? H2A_3^a C2_3^a H2B_3^a 109.5 . . ? C1_3^a C2_3^a H2C_3^a 109.5 . . ? H2A_3^a C2_3^a H2C_3^a 109.5 . . ? H2B_3^a C2_3^a H2C_3^a 109.5 . . ? N1_4 C1_4 C2_4 179.4(6) . . ? C1_4 C2_4 H2A_4 109.5 . . ? C1_4 C2_4 H2B_4 109.5 . . ? H2A_4 C2_4 H2B_4 109.5 . . ? C1_4 C2_4 H2C_4 109.5 . . ? H2A_4 C2_4 H2C_4 109.5 . . ? H2B_4 C2_4 H2C_4 109.5 . . ? 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 N1 2.012(4) . ? Ru1 N3 2.063(4) . ? Ru1 N6 2.066(4) . ? Ru1 N4 2.068(3) . ? Ru1 N5 2.071(4) . ? Ru1 N7 2.117(3) . ? O1 C7 1.359(5) . ? O1 N1 1.397(4) . ? N1 C8 1.318(5) . ? N2 C7 1.316(6) . ? N2 C8 1.365(6) . ? N3 C19 1.357(6) . ? N3 C10 1.372(5) . ? N4 C26 1.345(6) . ? N4 C11 1.350(6) . ? N5 C27 1.342(7) . ? N5 C12 1.356(6) . ? N6 C34 1.344(7) . ? N6 C13 1.367(6) . ? N7 C14 1.348(5) . ? N7 C18 1.373(5) . ? C1 C6 1.387(7) . ? C1 C2 1.409(7) . ? C1 C7 1.456(6) . ? C2 C3 1.379(7) . ? C2 H2 0.9500 . ? C3 C4 1.396(8) . ? C3 H3 0.9500 . ? C4 C5 1.384(8) . ? C4 H4 0.9500 . ? C5 C6 1.394(7) . ? C5 C9 1.512(8) . ? C6 H6 0.9500 . ? C8 C18 1.455(6) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C22 1.377(7) . ? C10 C11 1.480(6) . ? C11 C23 1.386(6) . ? C12 C30 1.377(7) . ? C12 C13 1.482(8) . ? C13 C31 1.378(7) . ? C14 C15 1.397(6) . ? C14 H14 0.9500 . ? C15 C16 1.378(7) . ? C15 H15 0.9500 . ? C16 C17 1.395(6) . ? C16 H16 0.9500 . ? C17 C18 1.377(6) . ? C17 H17 0.9500 . ? C19 C20 1.375(7) . ? C19 H19 0.9500 . ? C20 C21 1.390(7) . ? C20 H20 0.9500 . ? C21 C22 1.391(7) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C24 1.386(7) . ? C23 H23 0.9500 . ? C24 C25 1.383(7) . ? C24 H24 0.9500 . ? C25 C26 1.391(6) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.380(7) . ? C27 H27 0.9500 . ? C28 C29 1.387(9) . ? C28 H28 0.9500 . ? C29 C30 1.387(9) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.381(10) . ? C31 H31 0.9500 . ? C32 C33 1.372(9) . ? C32 H32 0.9500 . ? C33 C34 1.391(7) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? N1A^b C1A^b 1.13(2) . ? C1A^b C2A^b 1.44(5) . ? C2A^b H2AA^b 0.9800 . ? C2A^b H2AB^b 0.9800 . ? C2A^b H2AC^b 0.9800 . ? P_1^a F1_1^a 1.587(10) . ? P_1^a F3_1^a 1.594(11) . ? P_1^a F6_1^a 1.597(10) . ? P_1^a F5_1^a 1.597(9) . ? P_1^a F4_1^a 1.599(10) . ? P_1^a F2_1^a 1.601(10) . ? P1_1^b F3A_1^b 1.53(5) . ? P1_1^b F1A_1^b 1.55(5) . ? P1_1^b F5A_1^b 1.57(4) . ? P1_1^b F4A_1^b 1.58(4) . ? P1_1^b F2A_1^b 1.60(5) . ? P1_1^b F6A_1^b 1.65(4) . ? P_2^a F6_2^a 1.587(7) . ? P_2^a F1_2^a 1.593(9) . ? P_2^a F4_2^a 1.594(9) . ? P_2^a F3_2^a 1.595(7) . ? P_2^a F5_2^a 1.605(7) . ? P_2^a F2_2^a 1.611(10) . ? P2_2^b F4A_2^b 1.572(16) . ? P2_2^b F1A_2^b 1.582(17) . ? P2_2^b F2A_2^b 1.604(18) . ? P2_2^b F3A_2^b 1.605(13) . ? P2_2^b F6A_2^b 1.608(12) . ? P2_2^b F5A_2^b 1.632(14) . ? N1_3^a C1_3^a 1.13(2) . ? C1_3^a C2_3^a 1.44(5) . ? C2_3^a H2A_3^a 0.9800 . ? C2_3^a H2B_3^a 0.9800 . ? C2_3^a H2C_3^a 0.9800 . ? N1_4 C1_4 1.146(7) . ? C1_4 C2_4 1.452(7) . ? C2_4 H2A_4 0.9800 . ? C2_4 H2B_4 0.9800 . ? C2_4 H2C_4 0.9800 . ? 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 C7 O1 N1 C8 0.0(4) . . . . ? C7 O1 N1 Ru1 171.9(3) . . . . ? C6 C1 C2 C3 0.5(7) . . . . ? C7 C1 C2 C3 179.4(5) . . . . ? C1 C2 C3 C4 -0.4(8) . . . . ? C2 C3 C4 C5 0.1(8) . . . . ? C3 C4 C5 C6 0.1(8) . . . . ? C3 C4 C5 C9 179.9(6) . . . . ? C2 C1 C6 C5 -0.3(8) . . . . ? C7 C1 C6 C5 -179.2(5) . . . . ? C4 C5 C6 C1 0.0(8) . . . . ? C9 C5 C6 C1 -179.8(5) . . . . ? C8 N2 C7 O1 0.5(5) . . . . ? C8 N2 C7 C1 179.7(5) . . . . ? N1 O1 C7 N2 -0.4(5) . . . . ? N1 O1 C7 C1 -179.7(4) . . . . ? C6 C1 C7 N2 21.8(8) . . . . ? C2 C1 C7 N2 -157.1(5) . . . . ? C6 C1 C7 O1 -159.0(4) . . . . ? C2 C1 C7 O1 22.0(6) . . . . ? O1 N1 C8 N2 0.3(5) . . . . ? Ru1 N1 C8 N2 -173.0(3) . . . . ? O1 N1 C8 C18 177.6(4) . . . . ? Ru1 N1 C8 C18 4.3(5) . . . . ? C7 N2 C8 N1 -0.5(5) . . . . ? C7 N2 C8 C18 -177.3(5) . . . . ? C19 N3 C10 C22 -0.6(6) . . . . ? Ru1 N3 C10 C22 -174.2(4) . . . . ? C19 N3 C10 C11 -180.0(4) . . . . ? Ru1 N3 C10 C11 6.5(5) . . . . ? C26 N4 C11 C23 -1.8(6) . . . . ? Ru1 N4 C11 C23 -177.7(3) . . . . ? C26 N4 C11 C10 175.7(4) . . . . ? Ru1 N4 C11 C10 -0.2(5) . . . . ? N3 C10 C11 N4 -4.1(6) . . . . ? C22 C10 C11 N4 176.6(4) . . . . ? N3 C10 C11 C23 173.4(4) . . . . ? C22 C10 C11 C23 -5.9(7) . . . . ? C27 N5 C12 C30 -0.4(6) . . . . ? Ru1 N5 C12 C30 176.7(4) . . . . ? C27 N5 C12 C13 178.6(4) . . . . ? Ru1 N5 C12 C13 -4.2(5) . . . . ? C34 N6 C13 C31 1.3(6) . . . . ? Ru1 N6 C13 C31 -178.5(4) . . . . ? C34 N6 C13 C12 -177.6(4) . . . . ? Ru1 N6 C13 C12 2.6(5) . . . . ? N5 C12 C13 N6 1.1(6) . . . . ? C30 C12 C13 N6 -179.9(4) . . . . ? N5 C12 C13 C31 -177.8(4) . . . . ? C30 C12 C13 C31 1.2(7) . . . . ? C18 N7 C14 C15 -0.7(6) . . . . ? Ru1 N7 C14 C15 -178.9(3) . . . . ? N7 C14 C15 C16 -0.4(7) . . . . ? C14 C15 C16 C17 1.1(7) . . . . ? C15 C16 C17 C18 -0.7(7) . . . . ? C14 N7 C18 C17 1.1(6) . . . . ? Ru1 N7 C18 C17 179.5(3) . . . . ? C14 N7 C18 C8 -178.7(4) . . . . ? Ru1 N7 C18 C8 -0.3(5) . . . . ? C16 C17 C18 N7 -0.4(7) . . . . ? C16 C17 C18 C8 179.3(4) . . . . ? N1 C8 C18 N7 -2.4(6) . . . . ? N2 C8 C18 N7 174.3(4) . . . . ? N1 C8 C18 C17 177.8(4) . . . . ? N2 C8 C18 C17 -5.5(8) . . . . ? C10 N3 C19 C20 -0.8(7) . . . . ? Ru1 N3 C19 C20 172.1(4) . . . . ? N3 C19 C20 C21 1.0(7) . . . . ? C19 C20 C21 C22 0.2(8) . . . . ? N3 C10 C22 C21 1.8(7) . . . . ? C11 C10 C22 C21 -179.0(4) . . . . ? C20 C21 C22 C10 -1.5(8) . . . . ? N4 C11 C23 C24 1.4(7) . . . . ? C10 C11 C23 C24 -175.9(4) . . . . ? C11 C23 C24 C25 0.3(7) . . . . ? C23 C24 C25 C26 -1.5(7) . . . . ? C11 N4 C26 C25 0.5(6) . . . . ? Ru1 N4 C26 C25 176.1(3) . . . . ? C24 C25 C26 N4 1.2(7) . . . . ? C12 N5 C27 C28 0.1(7) . . . . ? Ru1 N5 C27 C28 -176.7(3) . . . . ? N5 C27 C28 C29 0.2(7) . . . . ? C27 C28 C29 C30 -0.1(7) . . . . ? N5 C12 C30 C29 0.5(7) . . . . ? C13 C12 C30 C29 -178.5(4) . . . . ? C28 C29 C30 C12 -0.2(8) . . . . ? N6 C13 C31 C32 -0.8(7) . . . . ? C12 C13 C31 C32 178.0(5) . . . . ? C13 C31 C32 C33 -0.4(8) . . . . ? C31 C32 C33 C34 1.1(8) . . . . ? C13 N6 C34 C33 -0.6(6) . . . . ? Ru1 N6 C34 C33 179.2(3) . . . . ? C32 C33 C34 N6 -0.5(7) . . . . ?