# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Sven Rau' _publ_contact_author_email SVEN.RAU@CHEMIE.UNI-ERLANGEN.DE _publ_section_title ; Rutheniumpolypyridine complexes of tris-(2-pyridyl)-1,3,5-triazine - unusual building blocks for the synthesis of photochemical molecular device's ; loop_ _publ_author_name 'Sven Rau' 'Daniel Chartrand' 'Benjamin Dietzek' 'Helmar Gorls' 'Garry Hanan' 'Michael Karnahl' ; F.Laverdiere ; 'J. Popp' 'Michael Schmitt' 'Matthias Schwalbe' 'Stefanie Tschierlei' 'Johannes Vos' # Attachment 'dalton.cif' data_FO3540 _database_code_depnum_ccdc_archive 'CCDC 711361' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H60 Cl N10 O Pt Ru, 2(C3 H6 O), 2(F6 P)' _chemical_formula_sum 'C60 H72 Cl F12 N10 O3 P2 Pt Ru' _chemical_formula_weight 1602.83 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3248(7) _cell_length_b 16.3993(9) _cell_length_c 19.4253(9) _cell_angle_alpha 76.158(4) _cell_angle_beta 83.589(4) _cell_angle_gamma 70.149(4) _cell_volume 3292.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 183(2) _cell_measurement_reflns_used 18901 _cell_measurement_theta_min 1.95 _cell_measurement_theta_max 27.50 _exptl_crystal_description prism _exptl_crystal_colour red-brown _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.617 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1606 _exptl_absorpt_coefficient_mu 2.526 _exptl_absorpt_correction_type NONE _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 183(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi- + omega-scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18901 _diffrn_reflns_av_R_equivalents 0.0403 _diffrn_reflns_av_sigmaI/netI 0.0469 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 27.50 _reflns_number_total 13361 _reflns_number_gt 11267 _reflns_threshold_expression >2sigma(I) _computing_data_collection COLLECT _computing_cell_refinement DENZO _computing_data_reduction DENZO _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL/PC _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+15.2151P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13361 _refine_ls_number_parameters 822 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0722 _refine_ls_R_factor_gt 0.0582 _refine_ls_wR_factor_ref 0.1725 _refine_ls_wR_factor_gt 0.1567 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.066 _refine_ls_shift/su_max 0.011 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.60300(2) 0.411593(18) -0.038080(13) 0.03658(10) Uani 1 1 d . . . Ru1 Ru 0.85698(5) 0.34672(3) 0.30792(3) 0.03074(13) Uani 1 1 d . . . Cl1 Cl 0.48075(15) 0.45929(11) -0.14062(8) 0.0385(3) Uani 1 1 d . . . O1 O 0.8697(5) 0.3936(4) 0.0909(3) 0.0448(11) Uani 1 1 d . . . N1 N 0.9904(5) 0.2558(4) 0.2571(3) 0.0343(11) Uani 1 1 d . . . N2 N 0.7532(5) 0.3326(4) 0.2344(3) 0.0356(11) Uani 1 1 d . . . N3 N 0.7487(6) 0.2509(4) 0.1512(3) 0.0416(13) Uani 1 1 d . . . N4 N 0.7055(5) 0.3698(4) 0.0468(3) 0.0379(12) Uani 1 1 d . . . N5 N 0.6766(5) 0.5089(4) -0.0556(3) 0.0374(12) Uani 1 1 d . . . N6 N 0.5635(6) 0.2989(4) 0.0009(3) 0.0418(13) Uani 1 1 d . . . N7 N 0.8801(5) 0.4581(4) 0.2433(3) 0.0327(11) Uani 1 1 d . . . N8 N 0.7031(5) 0.4438(4) 0.3364(3) 0.0358(11) Uani 1 1 d . . . N9 N 0.9660(6) 0.3469(4) 0.3864(3) 0.0386(12) Uani 1 1 d . . . N10 N 0.8354(5) 0.2439(4) 0.3862(3) 0.0383(12) Uani 1 1 d . . . C1 C 1.1146(7) 0.2186(5) 0.2690(4) 0.0406(15) Uani 1 1 d . . . H1A H 1.1485 0.2340 0.3047 0.049 Uiso 1 1 calc R . . C2 C 1.1940(7) 0.1589(5) 0.2310(4) 0.0468(17) Uani 1 1 d . . . H2A H 1.2811 0.1340 0.2402 0.056 Uiso 1 1 calc R . . C3 C 1.1444(8) 0.1366(5) 0.1798(5) 0.0516(18) Uani 1 1 d . . . H3A H 1.1982 0.0956 0.1534 0.062 Uiso 1 1 calc R . . C4 C 1.0201(8) 0.1716(5) 0.1660(4) 0.0477(17) Uani 1 1 d . . . H4A H 0.9859 0.1556 0.1308 0.057 Uiso 1 1 calc R . . C5 C 0.9452(6) 0.2317(4) 0.2055(4) 0.0370(13) Uani 1 1 d . . . C6 C 0.8091(6) 0.2782(5) 0.1946(3) 0.0363(13) Uani 1 1 d . . . C7 C 0.6983(6) 0.2923(5) 0.0925(3) 0.0357(13) Uani 1 1 d . . . C8 C 0.7846(6) 0.4157(5) 0.0510(3) 0.0350(13) Uani 1 1 d . . . C9 C 0.7596(6) 0.4987(4) -0.0074(3) 0.0352(13) Uani 1 1 d . . . C10 C 0.8230(7) 0.5578(5) -0.0109(4) 0.0441(16) Uani 1 1 d . . . H10A H 0.8811 0.5481 0.0243 0.053 Uiso 1 1 calc R . . C11 C 0.8012(8) 0.6319(5) -0.0664(4) 0.0480(17) Uani 1 1 d . . . H11A H 0.8447 0.6733 -0.0703 0.058 Uiso 1 1 calc R . . C12 C 0.7151(8) 0.6439(5) -0.1156(4) 0.0482(17) Uani 1 1 d . . . H12A H 0.6975 0.6947 -0.1535 0.058 Uiso 1 1 calc R . . C13 C 0.6543(7) 0.5831(5) -0.1105(4) 0.0431(15) Uani 1 1 d . . . H13A H 0.5959 0.5921 -0.1453 0.052 Uiso 1 1 calc R . . C14 C 0.6166(7) 0.2539(5) 0.0640(4) 0.0418(15) Uani 1 1 d . . . C15 C 0.5949(8) 0.1770(6) 0.1016(5) 0.055(2) Uani 1 1 d . . . H15A H 0.6280 0.1493 0.1473 0.065 Uiso 1 1 calc R . . C16 C 0.5241(9) 0.1409(6) 0.0717(6) 0.062(2) Uani 1 1 d . . . H16A H 0.5098 0.0873 0.0958 0.075 Uiso 1 1 calc R . . C17 C 0.4749(9) 0.1847(6) 0.0059(5) 0.058(2) Uani 1 1 d . . . H17A H 0.4280 0.1603 -0.0161 0.070 Uiso 1 1 calc R . . C18 C 0.4936(8) 0.2649(6) -0.0285(5) 0.0503(18) Uani 1 1 d . . . H18A H 0.4568 0.2956 -0.0729 0.060 Uiso 1 1 calc R . . C19 C 0.9838(6) 0.4617(5) 0.2020(4) 0.0415(15) Uani 1 1 d . . . H19A H 1.0489 0.4076 0.1993 0.050 Uiso 1 1 calc R . . C20 C 0.9992(7) 0.5400(5) 0.1639(4) 0.0404(15) Uani 1 1 d . . . H20A H 1.0744 0.5389 0.1364 0.048 Uiso 1 1 calc R . . C21 C 0.9062(6) 0.6200(4) 0.1654(4) 0.0367(13) Uani 1 1 d . . . C22 C 0.7989(7) 0.6171(4) 0.2074(3) 0.0361(13) Uani 1 1 d . . . H22A H 0.7329 0.6707 0.2103 0.043 Uiso 1 1 calc R . . C23 C 0.7875(6) 0.5366(4) 0.2450(3) 0.0321(12) Uani 1 1 d . . . C24 C 0.6811(6) 0.5260(4) 0.2941(3) 0.0335(13) Uani 1 1 d . . . C25 C 0.5654(7) 0.5926(5) 0.2955(4) 0.0396(14) Uani 1 1 d . . . H25A H 0.5524 0.6494 0.2651 0.048 Uiso 1 1 calc R . . C26 C 0.4689(7) 0.5759(5) 0.3417(5) 0.0495(18) Uani 1 1 d . A . C27 C 0.4938(8) 0.4948(5) 0.3868(5) 0.0507(18) Uani 1 1 d . . . H27A H 0.4316 0.4822 0.4207 0.061 Uiso 1 1 calc R . . C28 C 0.6120(8) 0.4298(5) 0.3831(4) 0.0473(17) Uani 1 1 d . . . H28A H 0.6278 0.3737 0.4149 0.057 Uiso 1 1 calc R . . C29 C 0.9160(7) 0.7103(5) 0.1242(4) 0.0437(16) Uani 1 1 d . . . C30 C 1.0328(10) 0.6966(6) 0.0754(6) 0.068(3) Uani 1 1 d . . . H30A H 1.1069 0.6596 0.1031 0.102 Uiso 1 1 calc R . . H30B H 1.0426 0.7543 0.0529 0.102 Uiso 1 1 calc R . . H30C H 1.0242 0.6672 0.0388 0.102 Uiso 1 1 calc R . . C31 C 0.9185(9) 0.7654(6) 0.1763(5) 0.058(2) Uani 1 1 d . . . H31A H 0.9872 0.7320 0.2089 0.087 Uiso 1 1 calc R . . H31B H 0.8384 0.7788 0.2034 0.087 Uiso 1 1 calc R . . H31C H 0.9315 0.8209 0.1503 0.087 Uiso 1 1 calc R . . C32 C 0.8020(8) 0.7575(5) 0.0774(4) 0.0490(17) Uani 1 1 d . . . H32A H 0.8061 0.8155 0.0513 0.074 Uiso 1 1 calc R . . H32B H 0.7249 0.7655 0.1073 0.074 Uiso 1 1 calc R . . H32C H 0.8019 0.7215 0.0438 0.074 Uiso 1 1 calc R . . C33 C 0.3345(10) 0.6437(7) 0.3375(8) 0.101(5) Uani 1 1 d D . . C34 C 0.259(2) 0.5969(18) 0.3089(15) 0.102(9) Uiso 0.54(2) 1 d PD A 1 H34A H 0.3176 0.5442 0.2937 0.153 Uiso 0.54(2) 1 calc PR A 1 H34B H 0.2113 0.6377 0.2683 0.153 Uiso 0.54(2) 1 calc PR A 1 H34C H 0.2019 0.5792 0.3463 0.153 Uiso 0.54(2) 1 calc PR A 1 C35 C 0.277(2) 0.6511(17) 0.4065(13) 0.081(7) Uiso 0.54(2) 1 d P A 1 H35A H 0.2278 0.6103 0.4208 0.122 Uiso 0.54(2) 1 calc PR A 1 H35B H 0.2209 0.7121 0.4048 0.122 Uiso 0.54(2) 1 calc PR A 1 H35C H 0.3419 0.6360 0.4409 0.122 Uiso 0.54(2) 1 calc PR A 1 C36 C 0.3194(19) 0.7235(14) 0.2833(11) 0.064(5) Uiso 0.54(2) 1 d P A 1 H36A H 0.2954 0.7151 0.2392 0.097 Uiso 0.54(2) 1 calc PR A 1 H36B H 0.3988 0.7364 0.2752 0.097 Uiso 0.54(2) 1 calc PR A 1 H36C H 0.2537 0.7731 0.2986 0.097 Uiso 0.54(2) 1 calc PR A 1 C34A C 0.251(3) 0.614(2) 0.3969(17) 0.091(9) Uiso 0.46(2) 1 d P A 2 H34D H 0.2221 0.5696 0.3850 0.137 Uiso 0.46(2) 1 calc PR A 2 H34E H 0.1782 0.6656 0.4038 0.137 Uiso 0.46(2) 1 calc PR A 2 H34F H 0.2979 0.5889 0.4406 0.137 Uiso 0.46(2) 1 calc PR A 2 C35A C 0.361(4) 0.708(2) 0.3743(19) 0.117(13) Uiso 0.46(2) 1 d PD A 2 H35D H 0.4521 0.6914 0.3800 0.176 Uiso 0.46(2) 1 calc PR A 2 H35E H 0.3184 0.7064 0.4210 0.176 Uiso 0.46(2) 1 calc PR A 2 H35F H 0.3309 0.7688 0.3454 0.176 Uiso 0.46(2) 1 calc PR A 2 C36A C 0.297(3) 0.689(2) 0.2713(15) 0.081(7) Uiso 0.46(2) 1 d P A 2 H36D H 0.2789 0.6489 0.2463 0.121 Uiso 0.46(2) 1 calc PR A 2 H36E H 0.3635 0.7100 0.2453 0.121 Uiso 0.46(2) 1 calc PR A 2 H36F H 0.2207 0.7391 0.2743 0.121 Uiso 0.46(2) 1 calc PR A 2 C37 C 1.0285(7) 0.4040(5) 0.3833(4) 0.0447(16) Uani 1 1 d . . . H37A H 1.0232 0.4491 0.3415 0.054 Uiso 1 1 calc R . . C38 C 1.0999(8) 0.4007(6) 0.4374(5) 0.0521(19) Uani 1 1 d . . . H38A H 1.1407 0.4439 0.4327 0.062 Uiso 1 1 calc R . . C39 C 1.1128(7) 0.3351(6) 0.4986(4) 0.0469(17) Uani 1 1 d . . . C40 C 1.0483(7) 0.2751(5) 0.5025(4) 0.0440(16) Uani 1 1 d . . . H40A H 1.0554 0.2284 0.5433 0.053 Uiso 1 1 calc R . . C41 C 0.9742(7) 0.2826(5) 0.4477(3) 0.0372(14) Uani 1 1 d . . . C42 C 0.8972(6) 0.2267(5) 0.4469(3) 0.0382(14) Uani 1 1 d . . . C43 C 0.8828(7) 0.1607(5) 0.5053(4) 0.0428(15) Uani 1 1 d . . . H43A H 0.9263 0.1497 0.5473 0.051 Uiso 1 1 calc R . . C44 C 0.8064(7) 0.1116(5) 0.5025(4) 0.0476(17) Uani 1 1 d . . . C45 C 0.7457(8) 0.1303(6) 0.4404(5) 0.053(2) Uani 1 1 d . . . H45A H 0.6916 0.0984 0.4363 0.064 Uiso 1 1 calc R . . C46 C 0.7630(8) 0.1963(5) 0.3829(4) 0.0489(17) Uani 1 1 d . . . H46A H 0.7213 0.2073 0.3401 0.059 Uiso 1 1 calc R . . C47 C 1.2012(9) 0.3210(7) 0.5576(4) 0.058(2) Uani 1 1 d . . . C48 C 1.2591(12) 0.3948(9) 0.5444(6) 0.083(4) Uani 1 1 d . . . H48A H 1.2842 0.4085 0.4942 0.125 Uiso 1 1 calc R . . H48B H 1.3331 0.3756 0.5735 0.125 Uiso 1 1 calc R . . H48C H 1.1974 0.4480 0.5572 0.125 Uiso 1 1 calc R . . C49 C 1.1244(11) 0.3229(9) 0.6281(5) 0.078(3) Uani 1 1 d . . . H49A H 1.0838 0.2771 0.6372 0.117 Uiso 1 1 calc R . . H49B H 1.0602 0.3813 0.6253 0.117 Uiso 1 1 calc R . . H49C H 1.1805 0.3114 0.6668 0.117 Uiso 1 1 calc R . . C50 C 1.3067(10) 0.2337(9) 0.5609(6) 0.081(3) Uani 1 1 d . . . H50A H 1.2713 0.1857 0.5658 0.121 Uiso 1 1 calc R . . H50B H 1.3580 0.2220 0.6019 0.121 Uiso 1 1 calc R . . H50C H 1.3592 0.2369 0.5173 0.121 Uiso 1 1 calc R . . C51 C 0.7840(10) 0.0409(7) 0.5660(5) 0.067(3) Uani 1 1 d . . . C52 C 0.8792(17) 0.0150(12) 0.6219(7) 0.124(7) Uani 1 1 d . . . H52A H 0.8708 0.0665 0.6415 0.185 Uiso 1 1 calc R . . H52B H 0.9638 -0.0060 0.6008 0.185 Uiso 1 1 calc R . . H52C H 0.8651 -0.0326 0.6599 0.185 Uiso 1 1 calc R . . C53 C 0.6464(14) 0.0753(11) 0.5929(9) 0.128(7) Uani 1 1 d . . . H53A H 0.6350 0.1258 0.6145 0.192 Uiso 1 1 calc R . . H53B H 0.6264 0.0277 0.6283 0.192 Uiso 1 1 calc R . . H53C H 0.5904 0.0942 0.5530 0.192 Uiso 1 1 calc R . . C54 C 0.7904(14) -0.0423(7) 0.5385(7) 0.092(4) Uani 1 1 d . . . H54A H 0.7964 -0.0925 0.5788 0.139 Uiso 1 1 calc R . . H54B H 0.8644 -0.0573 0.5067 0.139 Uiso 1 1 calc R . . H54C H 0.7144 -0.0296 0.5126 0.139 Uiso 1 1 calc R . . P1 P 0.4843(2) 0.90838(14) 0.18949(12) 0.0523(5) Uani 1 1 d . . . F11 F 0.5080(6) 0.8184(4) 0.1637(4) 0.0793(17) Uani 1 1 d . . . F12 F 0.3499(6) 0.9057(4) 0.2216(4) 0.088(2) Uani 1 1 d . . . F13 F 0.4202(8) 0.9643(5) 0.1160(4) 0.095(2) Uani 1 1 d . . . F14 F 0.4598(6) 0.9983(4) 0.2139(4) 0.0781(17) Uani 1 1 d . . . F15 F 0.5465(8) 0.8533(5) 0.2616(4) 0.097(2) Uani 1 1 d . . . F16 F 0.6150(6) 0.9149(4) 0.1556(4) 0.086(2) Uani 1 1 d . . . P2 P 0.3978(2) 0.2829(2) 0.32197(13) 0.0663(7) Uani 1 1 d . . . F21 F 0.4023(7) 0.2275(5) 0.2640(4) 0.097(2) Uani 1 1 d . . . F22 F 0.5107(8) 0.2007(7) 0.3580(6) 0.143(4) Uani 1 1 d . . . F23 F 0.2999(6) 0.2425(5) 0.3703(3) 0.0783(18) Uani 1 1 d . . . F24 F 0.3928(11) 0.3365(9) 0.3783(5) 0.157(5) Uani 1 1 d . . . F25 F 0.4920(6) 0.3271(6) 0.2740(4) 0.099(2) Uani 1 1 d . . . F26 F 0.2833(6) 0.3577(5) 0.2796(3) 0.0833(18) Uani 1 1 d . . . O1AC O 0.8811(9) 0.1070(7) 0.0262(6) 0.103(3) Uani 1 1 d . . . C1AC C 0.8142(15) 0.1250(11) -0.0896(8) 0.108(5) Uani 1 1 d . . . H1AA H 0.8292 0.1821 -0.0984 0.162 Uiso 1 1 calc R . . H1AB H 0.7268 0.1351 -0.0996 0.162 Uiso 1 1 calc R . . H1AC H 0.8706 0.0882 -0.1206 0.162 Uiso 1 1 calc R . . C2AC C 0.8386(11) 0.0788(8) -0.0142(8) 0.081(3) Uani 1 1 d . . . C3AC C 0.8073(14) -0.0049(9) 0.0107(10) 0.104(5) Uani 1 1 d . . . H3AA H 0.8262 -0.0287 0.0610 0.156 Uiso 1 1 calc R . . H3AB H 0.8574 -0.0484 -0.0170 0.156 Uiso 1 1 calc R . . H3AC H 0.7178 0.0074 0.0044 0.156 Uiso 1 1 calc R . . O1BC O 1.1052(11) 0.0998(8) 0.6447(6) 0.125(4) Uani 1 1 d . . . C1BC C 1.106(3) 0.0142(15) 0.7614(10) 0.181(11) Uani 1 1 d . . . H1BA H 1.0147 0.0442 0.7601 0.272 Uiso 1 1 calc R . . H1BB H 1.1394 0.0267 0.8005 0.272 Uiso 1 1 calc R . . H1BC H 1.1233 -0.0500 0.7684 0.272 Uiso 1 1 calc R . . C2BC C 1.164(2) 0.0462(10) 0.6948(8) 0.122(7) Uani 1 1 d . . . C3BC C 1.307(2) -0.0005(16) 0.6890(13) 0.180(11) Uani 1 1 d . . . H3BA H 1.3361 0.0137 0.6396 0.270 Uiso 1 1 calc R . . H3BB H 1.3250 -0.0648 0.7046 0.270 Uiso 1 1 calc R . . H3BC H 1.3496 0.0200 0.7192 0.270 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.03534(15) 0.04750(16) 0.03056(15) -0.01049(10) -0.00148(10) -0.01654(11) Ru1 0.0289(3) 0.0351(3) 0.0267(2) -0.00143(19) -0.00208(18) -0.01166(19) Cl1 0.0381(8) 0.0463(8) 0.0329(8) -0.0032(6) -0.0148(6) -0.0155(6) O1 0.044(3) 0.058(3) 0.036(3) -0.002(2) -0.006(2) -0.026(2) N1 0.027(3) 0.038(3) 0.033(3) 0.002(2) -0.002(2) -0.012(2) N2 0.034(3) 0.035(3) 0.036(3) -0.001(2) -0.005(2) -0.012(2) N3 0.042(3) 0.047(3) 0.041(3) -0.008(3) -0.003(2) -0.021(3) N4 0.037(3) 0.043(3) 0.035(3) -0.009(2) 0.002(2) -0.015(2) N5 0.036(3) 0.050(3) 0.028(3) -0.016(2) 0.003(2) -0.013(2) N6 0.039(3) 0.049(3) 0.043(3) -0.017(3) -0.001(2) -0.016(3) N7 0.031(3) 0.036(3) 0.032(3) -0.006(2) 0.001(2) -0.014(2) N8 0.032(3) 0.045(3) 0.031(3) -0.008(2) 0.003(2) -0.016(2) N9 0.039(3) 0.045(3) 0.028(3) -0.004(2) -0.002(2) -0.012(2) N10 0.038(3) 0.040(3) 0.033(3) -0.001(2) -0.001(2) -0.014(2) C1 0.040(4) 0.039(3) 0.036(3) 0.007(3) -0.001(3) -0.014(3) C2 0.036(4) 0.044(4) 0.053(4) 0.000(3) 0.004(3) -0.012(3) C3 0.049(4) 0.043(4) 0.055(5) -0.012(3) 0.005(3) -0.007(3) C4 0.057(5) 0.042(4) 0.045(4) -0.013(3) 0.004(3) -0.017(3) C5 0.039(4) 0.036(3) 0.036(3) -0.002(3) -0.003(3) -0.016(3) C6 0.037(3) 0.044(3) 0.029(3) -0.001(3) -0.004(2) -0.017(3) C7 0.036(3) 0.045(3) 0.029(3) -0.011(3) 0.002(2) -0.016(3) C8 0.034(3) 0.047(4) 0.031(3) -0.012(3) -0.001(2) -0.020(3) C9 0.039(3) 0.042(3) 0.030(3) -0.015(3) 0.001(2) -0.015(3) C10 0.047(4) 0.055(4) 0.033(3) -0.010(3) 0.002(3) -0.023(3) C11 0.058(5) 0.053(4) 0.037(4) -0.005(3) 0.002(3) -0.026(4) C12 0.053(5) 0.051(4) 0.038(4) -0.007(3) 0.009(3) -0.019(3) C13 0.046(4) 0.053(4) 0.029(3) -0.006(3) 0.001(3) -0.018(3) C14 0.037(4) 0.048(4) 0.047(4) -0.015(3) -0.001(3) -0.018(3) C15 0.056(5) 0.050(4) 0.061(5) -0.008(4) -0.013(4) -0.021(4) C16 0.061(5) 0.058(5) 0.079(6) -0.016(5) -0.006(5) -0.031(4) C17 0.059(5) 0.057(5) 0.071(6) -0.017(4) -0.010(4) -0.030(4) C18 0.048(4) 0.064(5) 0.048(4) -0.017(4) -0.003(3) -0.027(4) C19 0.031(3) 0.042(3) 0.047(4) -0.003(3) 0.008(3) -0.013(3) C20 0.035(3) 0.041(3) 0.043(4) -0.006(3) 0.007(3) -0.013(3) C21 0.035(3) 0.040(3) 0.035(3) -0.003(3) 0.000(3) -0.016(3) C22 0.040(4) 0.038(3) 0.033(3) -0.008(3) 0.002(3) -0.017(3) C23 0.026(3) 0.041(3) 0.033(3) -0.009(3) -0.004(2) -0.013(2) C24 0.033(3) 0.042(3) 0.030(3) -0.008(3) -0.002(2) -0.017(3) C25 0.039(4) 0.037(3) 0.042(4) -0.005(3) 0.002(3) -0.014(3) C26 0.039(4) 0.046(4) 0.061(5) -0.012(4) 0.012(3) -0.015(3) C27 0.046(4) 0.049(4) 0.057(5) -0.016(4) 0.022(3) -0.021(3) C28 0.050(4) 0.041(4) 0.046(4) 0.000(3) 0.001(3) -0.017(3) C29 0.044(4) 0.043(4) 0.045(4) -0.006(3) 0.011(3) -0.021(3) C30 0.071(6) 0.045(4) 0.079(7) 0.001(4) 0.031(5) -0.028(4) C31 0.067(6) 0.052(4) 0.066(5) -0.009(4) -0.002(4) -0.034(4) C32 0.062(5) 0.045(4) 0.041(4) -0.009(3) -0.002(3) -0.019(3) C33 0.055(6) 0.052(5) 0.156(13) 0.001(6) 0.061(7) -0.005(4) C37 0.044(4) 0.048(4) 0.045(4) -0.002(3) -0.012(3) -0.022(3) C38 0.051(5) 0.065(5) 0.051(5) -0.012(4) -0.007(3) -0.032(4) C39 0.040(4) 0.072(5) 0.037(4) -0.016(3) -0.001(3) -0.026(4) C40 0.047(4) 0.055(4) 0.029(3) -0.006(3) -0.002(3) -0.016(3) C41 0.041(4) 0.043(3) 0.026(3) -0.004(3) 0.001(2) -0.014(3) C42 0.038(3) 0.044(3) 0.028(3) -0.005(3) 0.004(2) -0.011(3) C43 0.043(4) 0.046(4) 0.035(3) 0.003(3) -0.002(3) -0.017(3) C44 0.041(4) 0.053(4) 0.041(4) 0.004(3) 0.001(3) -0.016(3) C45 0.050(5) 0.051(4) 0.059(5) 0.008(4) -0.005(4) -0.031(4) C46 0.050(4) 0.050(4) 0.044(4) 0.003(3) -0.008(3) -0.020(3) C47 0.058(5) 0.089(6) 0.033(4) -0.008(4) -0.009(3) -0.035(5) C48 0.092(8) 0.132(10) 0.054(6) -0.012(6) -0.014(5) -0.074(8) C49 0.083(7) 0.133(10) 0.044(5) -0.031(6) 0.004(5) -0.061(7) C50 0.060(6) 0.115(9) 0.065(6) 0.000(6) -0.027(5) -0.028(6) C51 0.067(6) 0.069(6) 0.059(6) 0.014(5) 0.002(4) -0.032(5) C52 0.155(14) 0.157(14) 0.065(8) 0.059(9) -0.039(8) -0.104(13) C53 0.099(10) 0.124(12) 0.106(11) 0.021(9) 0.055(9) -0.016(9) C54 0.119(10) 0.058(6) 0.096(9) 0.019(6) -0.014(8) -0.044(7) P1 0.0538(12) 0.0472(10) 0.0542(12) -0.0135(9) 0.0024(9) -0.0139(9) F11 0.094(4) 0.057(3) 0.095(5) -0.032(3) 0.023(3) -0.033(3) F12 0.061(4) 0.083(4) 0.121(6) -0.031(4) 0.026(4) -0.027(3) F13 0.136(6) 0.086(4) 0.073(4) 0.003(3) -0.038(4) -0.050(4) F14 0.081(4) 0.066(3) 0.093(4) -0.042(3) -0.002(3) -0.015(3) F15 0.114(6) 0.090(5) 0.073(4) 0.011(4) -0.029(4) -0.028(4) F16 0.067(4) 0.066(3) 0.122(6) -0.029(4) 0.035(4) -0.024(3) P2 0.0482(13) 0.104(2) 0.0488(12) 0.0065(12) -0.0103(10) -0.0412(13) F21 0.084(5) 0.104(5) 0.099(5) -0.027(4) 0.005(4) -0.022(4) F22 0.071(5) 0.167(9) 0.158(9) 0.053(7) -0.053(5) -0.041(5) F23 0.073(4) 0.115(5) 0.055(3) 0.011(3) -0.011(3) -0.059(4) F24 0.217(11) 0.276(13) 0.088(5) -0.085(7) 0.058(6) -0.210(11) F25 0.070(4) 0.158(7) 0.081(4) -0.005(4) 0.009(3) -0.070(5) F26 0.064(4) 0.102(5) 0.067(4) -0.001(3) 0.004(3) -0.018(3) O1AC 0.099(7) 0.114(7) 0.117(8) -0.042(6) 0.009(6) -0.052(6) C1AC 0.112(11) 0.128(12) 0.102(11) 0.001(9) -0.017(9) -0.074(10) C2AC 0.058(6) 0.073(7) 0.115(10) -0.030(7) 0.012(6) -0.023(5) C3AC 0.085(9) 0.069(7) 0.149(14) -0.009(8) -0.016(9) -0.020(6) O1BC 0.153(10) 0.131(8) 0.095(7) 0.046(6) -0.066(7) -0.080(8) C1BC 0.30(3) 0.155(18) 0.081(11) 0.042(12) -0.038(16) -0.11(2) C2BC 0.203(18) 0.098(9) 0.093(10) 0.026(8) -0.087(11) -0.090(12) C3BC 0.21(2) 0.161(19) 0.19(2) -0.008(16) -0.13(2) -0.067(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Pt1 N4 1.971(6) . ? Pt1 N5 1.985(6) . ? Pt1 N6 2.001(6) . ? Pt1 Cl1 2.3729(14) . ? Ru1 N7 2.034(5) . ? Ru1 N10 2.046(6) . ? Ru1 N2 2.047(6) . ? Ru1 N8 2.049(6) . ? Ru1 N9 2.067(6) . ? Ru1 N1 2.079(6) . ? O1 C8 1.207(8) . ? N1 C1 1.351(9) . ? N1 C5 1.366(9) . ? N2 C6 1.279(9) . ? N3 C7 1.265(9) . ? N3 C6 1.376(9) . ? N4 C8 1.371(8) . ? N4 C7 1.387(9) . ? N5 C9 1.343(8) . ? N5 C13 1.382(9) . ? N6 C18 1.348(9) . ? N6 C14 1.355(10) . ? N7 C19 1.356(8) . ? N7 C23 1.362(8) . ? N8 C28 1.339(9) . ? N8 C24 1.357(9) . ? N9 C37 1.340(9) . ? N9 C41 1.376(9) . ? N10 C46 1.325(10) . ? N10 C42 1.360(9) . ? C1 C2 1.383(11) . ? C1 H1A 0.9500 . ? C2 C3 1.370(12) . ? C2 H2A 0.9500 . ? C3 C4 1.358(12) . ? C3 H3A 0.9500 . ? C4 C5 1.388(10) . ? C4 H4A 0.9500 . ? C5 C6 1.482(10) . ? C7 C14 1.496(9) . ? C8 C9 1.513(10) . ? C9 C10 1.375(10) . ? C10 C11 1.389(11) . ? C10 H10A 0.9500 . ? C11 C12 1.375(12) . ? C11 H11A 0.9500 . ? C12 C13 1.371(11) . ? C12 H12A 0.9500 . ? C13 H13A 0.9500 . ? C14 C15 1.384(11) . ? C15 C16 1.386(12) . ? C15 H15A 0.9500 . ? C16 C17 1.381(14) . ? C16 H16A 0.9500 . ? C17 C18 1.399(12) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C20 1.377(10) . ? C19 H19A 0.9500 . ? C20 C21 1.381(10) . ? C20 H20A 0.9500 . ? C21 C22 1.395(9) . ? C21 C29 1.539(9) . ? C22 C23 1.387(9) . ? C22 H22A 0.9500 . ? C23 C24 1.482(9) . ? C24 C25 1.396(10) . ? C25 C26 1.393(10) . ? C25 H25A 0.9500 . ? C26 C27 1.364(11) . ? C26 C33 1.547(12) . ? C27 C28 1.407(11) . ? C27 H27A 0.9500 . ? C28 H28A 0.9500 . ? C29 C31 1.517(12) . ? C29 C30 1.523(11) . ? C29 C32 1.529(11) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C36A 1.35(3) . ? C33 C35 1.44(3) . ? C33 C36 1.44(2) . ? C33 C34A 1.50(3) . ? C33 C34 1.539(6) . ? C33 C35A 1.538(6) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C34A H34D 0.9800 . ? C34A H34E 0.9800 . ? C34A H34F 0.9800 . ? C35A H35D 0.9800 . ? C35A H35E 0.9800 . ? C35A H35F 0.9800 . ? C36A H36D 0.9800 . ? C36A H36E 0.9800 . ? C36A H36F 0.9800 . ? C37 C38 1.377(10) . ? C37 H37A 0.9500 . ? C38 C39 1.383(12) . ? C38 H38A 0.9500 . ? C39 C40 1.396(11) . ? C39 C47 1.530(10) . ? C40 C41 1.385(10) . ? C40 H40A 0.9500 . ? C41 C42 1.467(10) . ? C42 C43 1.405(9) . ? C43 C44 1.381(11) . ? C43 H43A 0.9500 . ? C44 C45 1.373(12) . ? C44 C51 1.541(11) . ? C45 C46 1.407(11) . ? C45 H45A 0.9500 . ? C46 H46A 0.9500 . ? C47 C50 1.515(16) . ? C47 C48 1.521(14) . ? C47 C49 1.540(13) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C52 1.500(17) . ? C51 C53 1.543(17) . ? C51 C54 1.558(17) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? P1 F15 1.568(7) . ? P1 F16 1.579(6) . ? P1 F14 1.583(6) . ? P1 F12 1.590(6) . ? P1 F11 1.597(6) . ? P1 F13 1.599(7) . ? P2 F24 1.544(9) . ? P2 F23 1.587(6) . ? P2 F25 1.585(6) . ? P2 F22 1.587(9) . ? P2 F26 1.593(7) . ? P2 F21 1.596(8) . ? O1AC C2AC 1.213(15) . ? C1AC C2AC 1.49(2) . ? C1AC H1AA 0.9800 . ? C1AC H1AB 0.9800 . ? C1AC H1AC 0.9800 . ? C2AC C3AC 1.488(17) . ? C3AC H3AA 0.9800 . ? C3AC H3AB 0.9800 . ? C3AC H3AC 0.9800 . ? O1BC C2BC 1.226(15) . ? C1BC C2BC 1.45(3) . ? C1BC H1BA 0.9800 . ? C1BC H1BB 0.9800 . ? C1BC H1BC 0.9800 . ? C2BC C3BC 1.54(3) . ? C3BC H3BA 0.9800 . ? C3BC H3BB 0.9800 . ? C3BC H3BC 0.9800 . ? 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 N4 Pt1 N5 82.0(2) . . ? N4 Pt1 N6 82.2(2) . . ? N5 Pt1 N6 164.0(2) . . ? N4 Pt1 Cl1 178.97(17) . . ? N5 Pt1 Cl1 98.70(17) . . ? N6 Pt1 Cl1 97.03(18) . . ? N7 Ru1 N10 170.6(2) . . ? N7 Ru1 N2 91.6(2) . . ? N10 Ru1 N2 96.5(2) . . ? N7 Ru1 N8 78.3(2) . . ? N10 Ru1 N8 96.9(2) . . ? N2 Ru1 N8 89.7(2) . . ? N7 Ru1 N9 93.9(2) . . ? N10 Ru1 N9 78.3(2) . . ? N2 Ru1 N9 174.0(2) . . ? N8 Ru1 N9 93.7(2) . . ? N7 Ru1 N1 96.9(2) . . ? N10 Ru1 N1 89.4(2) . . ? N2 Ru1 N1 77.7(2) . . ? N8 Ru1 N1 166.4(2) . . ? N9 Ru1 N1 99.3(2) . . ? C1 N1 C5 117.1(6) . . ? C1 N1 Ru1 127.9(5) . . ? C5 N1 Ru1 115.0(4) . . ? C6 N2 Ru1 117.8(5) . . ? C7 N3 C6 129.3(6) . . ? C8 N4 C7 127.0(6) . . ? C8 N4 Pt1 116.5(5) . . ? C7 N4 Pt1 116.3(4) . . ? C9 N5 C13 117.6(6) . . ? C9 N5 Pt1 113.9(5) . . ? C13 N5 Pt1 128.5(5) . . ? C18 N6 C14 119.0(7) . . ? C18 N6 Pt1 127.6(6) . . ? C14 N6 Pt1 113.3(5) . . ? C19 N7 C23 117.0(6) . . ? C19 N7 Ru1 125.4(5) . . ? C23 N7 Ru1 117.4(4) . . ? C28 N8 C24 117.7(6) . . ? C28 N8 Ru1 125.3(5) . . ? C24 N8 Ru1 115.6(4) . . ? C37 N9 C41 117.2(6) . . ? C37 N9 Ru1 126.1(5) . . ? C41 N9 Ru1 116.8(5) . . ? C46 N10 C42 118.7(6) . . ? C46 N10 Ru1 125.0(5) . . ? C42 N10 Ru1 116.2(5) . . ? N1 C1 C2 122.3(7) . . ? N1 C1 H1A 118.9 . . ? C2 C1 H1A 118.9 . . ? C3 C2 C1 118.6(7) . . ? C3 C2 H2A 120.7 . . ? C1 C2 H2A 120.7 . . ? C4 C3 C2 121.5(8) . . ? C4 C3 H3A 119.2 . . ? C2 C3 H3A 119.2 . . ? C3 C4 C5 117.3(8) . . ? C3 C4 H4A 121.3 . . ? C5 C4 H4A 121.3 . . ? N1 C5 C4 123.2(7) . . ? N1 C5 C6 113.1(6) . . ? C4 C5 C6 123.7(7) . . ? N2 C6 N3 124.3(6) . . ? N2 C6 C5 116.3(6) . . ? N3 C6 C5 118.6(6) . . ? N3 C7 N4 131.2(6) . . ? N3 C7 C14 117.6(6) . . ? N4 C7 C14 111.2(6) . . ? O1 C8 N4 127.5(7) . . ? O1 C8 C9 121.8(6) . . ? N4 C8 C9 110.5(5) . . ? N5 C9 C10 122.9(7) . . ? N5 C9 C8 116.5(6) . . ? C10 C9 C8 120.5(6) . . ? C9 C10 C11 119.3(7) . . ? C9 C10 H10A 120.3 . . ? C11 C10 H10A 120.3 . . ? C12 C11 C10 118.3(7) . . ? C12 C11 H11A 120.8 . . ? C10 C11 H11A 120.8 . . ? C13 C12 C11 120.6(8) . . ? C13 C12 H12A 119.7 . . ? C11 C12 H12A 119.7 . . ? C12 C13 N5 121.2(7) . . ? C12 C13 H13A 119.4 . . ? N5 C13 H13A 119.4 . . ? N6 C14 C15 122.2(7) . . ? N6 C14 C7 116.9(6) . . ? C15 C14 C7 120.9(7) . . ? C14 C15 C16 119.1(8) . . ? C14 C15 H15A 120.4 . . ? C16 C15 H15A 120.4 . . ? C17 C16 C15 118.4(8) . . ? C17 C16 H16A 120.8 . . ? C15 C16 H16A 120.8 . . ? C16 C17 C18 120.4(8) . . ? C16 C17 H17A 119.8 . . ? C18 C17 H17A 119.8 . . ? N6 C18 C17 120.5(8) . . ? N6 C18 H18A 119.7 . . ? C17 C18 H18A 119.7 . . ? N7 C19 C20 123.1(7) . . ? N7 C19 H19A 118.4 . . ? C20 C19 H19A 118.4 . . ? C19 C20 C21 120.4(6) . . ? C19 C20 H20A 119.8 . . ? C21 C20 H20A 119.8 . . ? C20 C21 C22 116.9(6) . . ? C20 C21 C29 123.6(6) . . ? C22 C21 C29 119.5(6) . . ? C23 C22 C21 120.7(6) . . ? C23 C22 H22A 119.7 . . ? C21 C22 H22A 119.7 . . ? N7 C23 C22 121.9(6) . . ? N7 C23 C24 112.8(6) . . ? C22 C23 C24 125.2(6) . . ? N8 C24 C25 121.8(6) . . ? N8 C24 C23 114.4(6) . . ? C25 C24 C23 123.8(6) . . ? C24 C25 C26 120.0(7) . . ? C24 C25 H25A 120.0 . . ? C26 C25 H25A 120.0 . . ? C27 C26 C25 117.9(7) . . ? C27 C26 C33 120.7(7) . . ? C25 C26 C33 121.2(7) . . ? C26 C27 C28 119.8(7) . . ? C26 C27 H27A 120.1 . . ? C28 C27 H27A 120.1 . . ? N8 C28 C27 122.6(7) . . ? N8 C28 H28A 118.7 . . ? C27 C28 H28A 118.7 . . ? C31 C29 C30 111.2(7) . . ? C31 C29 C32 110.3(7) . . ? C30 C29 C32 107.5(7) . . ? C31 C29 C21 109.4(6) . . ? C30 C29 C21 110.2(6) . . ? C32 C29 C21 108.4(6) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C36A C33 C35 132.2(18) . . ? C36A C33 C36 32.7(13) . . ? C35 C33 C36 118.7(15) . . ? C36A C33 C34A 125(2) . . ? C35 C33 C34A 32.2(13) . . ? C36 C33 C34A 133.9(16) . . ? C36A C33 C26 115.3(15) . . ? C35 C33 C26 112.3(14) . . ? C36 C33 C26 114.8(11) . . ? C34A C33 C26 111.0(15) . . ? C36A C33 C34 70.4(19) . . ? C35 C33 C34 103.0(16) . . ? C36 C33 C34 102.4(17) . . ? C34A C33 C34 71.9(17) . . ? C26 C33 C34 102.9(13) . . ? C36A C33 C35A 107(2) . . ? C35 C33 C35A 62.5(19) . . ? C36 C33 C35A 75.2(18) . . ? C34A C33 C35A 95(2) . . ? C26 C33 C35A 96.5(17) . . ? C34 C33 C35A 159(2) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C33 C34A H34D 109.5 . . ? C33 C34A H34E 109.5 . . ? H34D C34A H34E 109.5 . . ? C33 C34A H34F 109.5 . . ? H34D C34A H34F 109.5 . . ? H34E C34A H34F 109.5 . . ? C33 C35A H35D 109.5 . . ? C33 C35A H35E 109.5 . . ? H35D C35A H35E 109.5 . . ? C33 C35A H35F 109.5 . . ? H35D C35A H35F 109.5 . . ? H35E C35A H35F 109.5 . . ? C33 C36A H36D 109.5 . . ? C33 C36A H36E 109.5 . . ? H36D C36A H36E 109.5 . . ? C33 C36A H36F 109.5 . . ? H36D C36A H36F 109.5 . . ? H36E C36A H36F 109.5 . . ? N9 C37 C38 123.5(7) . . ? N9 C37 H37A 118.3 . . ? C38 C37 H37A 118.3 . . ? C37 C38 C39 120.4(7) . . ? C37 C38 H38A 119.8 . . ? C39 C38 H38A 119.8 . . ? C38 C39 C40 116.7(7) . . ? C38 C39 C47 123.5(7) . . ? C40 C39 C47 119.6(7) . . ? C41 C40 C39 120.9(7) . . ? C41 C40 H40A 119.5 . . ? C39 C40 H40A 119.5 . . ? N9 C41 C40 121.3(7) . . ? N9 C41 C42 112.6(6) . . ? C40 C41 C42 126.1(6) . . ? N10 C42 C43 120.6(7) . . ? N10 C42 C41 116.1(6) . . ? C43 C42 C41 123.3(6) . . ? C44 C43 C42 121.1(7) . . ? C44 C43 H43A 119.5 . . ? C42 C43 H43A 119.5 . . ? C45 C44 C43 117.0(7) . . ? C45 C44 C51 120.1(8) . . ? C43 C44 C51 122.9(8) . . ? C44 C45 C46 120.4(7) . . ? C44 C45 H45A 119.8 . . ? C46 C45 H45A 119.8 . . ? N10 C46 C45 122.2(7) . . ? N10 C46 H46A 118.9 . . ? C45 C46 H46A 118.9 . . ? C50 C47 C48 108.1(9) . . ? C50 C47 C39 109.8(8) . . ? C48 C47 C39 111.3(8) . . ? C50 C47 C49 111.4(9) . . ? C48 C47 C49 107.7(9) . . ? C39 C47 C49 108.5(7) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C52 C51 C44 111.9(8) . . ? C52 C51 C53 114.4(13) . . ? C44 C51 C53 108.2(9) . . ? C52 C51 C54 109.7(11) . . ? C44 C51 C54 108.5(9) . . ? C53 C51 C54 103.8(12) . . ? 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 . . ? C51 C54 H54A 109.5 . . ? C51 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C51 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? F15 P1 F16 91.1(4) . . ? F15 P1 F14 90.9(4) . . ? F16 P1 F14 89.0(4) . . ? F15 P1 F12 91.0(4) . . ? F16 P1 F12 177.6(4) . . ? F14 P1 F12 89.8(4) . . ? F15 P1 F11 90.0(4) . . ? F16 P1 F11 91.0(3) . . ? F14 P1 F11 179.2(4) . . ? F12 P1 F11 90.2(4) . . ? F15 P1 F13 179.7(5) . . ? F16 P1 F13 89.2(4) . . ? F14 P1 F13 89.3(4) . . ? F12 P1 F13 88.7(4) . . ? F11 P1 F13 89.9(4) . . ? F24 P2 F23 88.3(4) . . ? F24 P2 F25 90.2(4) . . ? F23 P2 F25 177.7(5) . . ? F24 P2 F22 93.2(7) . . ? F23 P2 F22 90.3(4) . . ? F25 P2 F22 91.5(5) . . ? F24 P2 F26 93.8(6) . . ? F23 P2 F26 88.8(3) . . ? F25 P2 F26 89.6(4) . . ? F22 P2 F26 172.9(6) . . ? F24 P2 F21 179.7(5) . . ? F23 P2 F21 91.4(4) . . ? F25 P2 F21 90.1(4) . . ? F22 P2 F21 86.9(6) . . ? F26 P2 F21 86.1(4) . . ? C2AC C1AC H1AA 109.5 . . ? C2AC C1AC H1AB 109.5 . . ? H1AA C1AC H1AB 109.5 . . ? C2AC C1AC H1AC 109.5 . . ? H1AA C1AC H1AC 109.5 . . ? H1AB C1AC H1AC 109.5 . . ? O1AC C2AC C1AC 122.6(12) . . ? O1AC C2AC C3AC 120.5(14) . . ? C1AC C2AC C3AC 116.9(13) . . ? C2AC C3AC H3AA 109.5 . . ? C2AC C3AC H3AB 109.5 . . ? H3AA C3AC H3AB 109.5 . . ? C2AC C3AC H3AC 109.5 . . ? H3AA C3AC H3AC 109.5 . . ? H3AB C3AC H3AC 109.5 . . ? C2BC C1BC H1BA 109.5 . . ? C2BC C1BC H1BB 109.5 . . ? H1BA C1BC H1BB 109.5 . . ? C2BC C1BC H1BC 109.5 . . ? H1BA C1BC H1BC 109.5 . . ? H1BB C1BC H1BC 109.5 . . ? O1BC C2BC C1BC 124(2) . . ? O1BC C2BC C3BC 122.0(19) . . ? C1BC C2BC C3BC 114.1(17) . . ? C2BC C3BC H3BA 109.5 . . ? C2BC C3BC H3BB 109.5 . . ? H3BA C3BC H3BB 109.5 . . ? C2BC C3BC H3BC 109.5 . . ? H3BA C3BC H3BC 109.5 . . ? H3BB C3BC H3BC 109.5 . . ? 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 N7 Ru1 N1 C1 87.9(5) . . . . ? N10 Ru1 N1 C1 -85.2(6) . . . . ? N2 Ru1 N1 C1 178.1(6) . . . . ? N8 Ru1 N1 C1 156.4(8) . . . . ? N9 Ru1 N1 C1 -7.2(6) . . . . ? N7 Ru1 N1 C5 -91.9(5) . . . . ? N10 Ru1 N1 C5 95.0(5) . . . . ? N2 Ru1 N1 C5 -1.8(4) . . . . ? N8 Ru1 N1 C5 -23.5(11) . . . . ? N9 Ru1 N1 C5 173.0(5) . . . . ? N7 Ru1 N2 C6 98.2(5) . . . . ? N10 Ru1 N2 C6 -86.5(5) . . . . ? N8 Ru1 N2 C6 176.5(5) . . . . ? N9 Ru1 N2 C6 -58(2) . . . . ? N1 Ru1 N2 C6 1.5(5) . . . . ? N5 Pt1 N4 C8 -6.8(5) . . . . ? N6 Pt1 N4 C8 170.7(5) . . . . ? Cl1 Pt1 N4 C8 130(9) . . . . ? N5 Pt1 N4 C7 178.9(5) . . . . ? N6 Pt1 N4 C7 -3.5(5) . . . . ? Cl1 Pt1 N4 C7 -45(10) . . . . ? N4 Pt1 N5 C9 3.1(5) . . . . ? N6 Pt1 N5 C9 -5.7(11) . . . . ? Cl1 Pt1 N5 C9 -176.2(4) . . . . ? N4 Pt1 N5 C13 -177.8(6) . . . . ? N6 Pt1 N5 C13 173.3(8) . . . . ? Cl1 Pt1 N5 C13 2.9(6) . . . . ? N4 Pt1 N6 C18 -176.2(7) . . . . ? N5 Pt1 N6 C18 -167.4(7) . . . . ? Cl1 Pt1 N6 C18 3.1(7) . . . . ? N4 Pt1 N6 C14 3.1(5) . . . . ? N5 Pt1 N6 C14 11.9(11) . . . . ? Cl1 Pt1 N6 C14 -177.6(5) . . . . ? N10 Ru1 N7 C19 110.6(14) . . . . ? N2 Ru1 N7 C19 -99.6(6) . . . . ? N8 Ru1 N7 C19 171.0(6) . . . . ? N9 Ru1 N7 C19 78.0(6) . . . . ? N1 Ru1 N7 C19 -21.8(6) . . . . ? N10 Ru1 N7 C23 -64.7(15) . . . . ? N2 Ru1 N7 C23 85.1(5) . . . . ? N8 Ru1 N7 C23 -4.3(4) . . . . ? N9 Ru1 N7 C23 -97.3(5) . . . . ? N1 Ru1 N7 C23 162.8(4) . . . . ? N7 Ru1 N8 C28 176.4(6) . . . . ? N10 Ru1 N8 C28 -11.8(6) . . . . ? N2 Ru1 N8 C28 84.6(6) . . . . ? N9 Ru1 N8 C28 -90.4(6) . . . . ? N1 Ru1 N8 C28 105.8(10) . . . . ? N7 Ru1 N8 C24 10.1(4) . . . . ? N10 Ru1 N8 C24 -178.1(5) . . . . ? N2 Ru1 N8 C24 -81.7(5) . . . . ? N9 Ru1 N8 C24 103.3(5) . . . . ? N1 Ru1 N8 C24 -60.5(11) . . . . ? N7 Ru1 N9 C37 -3.3(6) . . . . ? N10 Ru1 N9 C37 -178.2(7) . . . . ? N2 Ru1 N9 C37 153(2) . . . . ? N8 Ru1 N9 C37 -81.8(6) . . . . ? N1 Ru1 N9 C37 94.4(6) . . . . ? N7 Ru1 N9 C41 176.2(5) . . . . ? N10 Ru1 N9 C41 1.4(5) . . . . ? N2 Ru1 N9 C41 -27(2) . . . . ? N8 Ru1 N9 C41 97.7(5) . . . . ? N1 Ru1 N9 C41 -86.1(5) . . . . ? N7 Ru1 N10 C46 144.1(12) . . . . ? N2 Ru1 N10 C46 -5.4(7) . . . . ? N8 Ru1 N10 C46 85.0(6) . . . . ? N9 Ru1 N10 C46 177.4(7) . . . . ? N1 Ru1 N10 C46 -83.0(6) . . . . ? N7 Ru1 N10 C42 -33.1(16) . . . . ? N2 Ru1 N10 C42 177.3(5) . . . . ? N8 Ru1 N10 C42 -92.2(5) . . . . ? N9 Ru1 N10 C42 0.2(5) . . . . ? N1 Ru1 N10 C42 99.8(5) . . . . ? C5 N1 C1 C2 0.2(9) . . . . ? Ru1 N1 C1 C2 -179.6(5) . . . . ? N1 C1 C2 C3 -0.4(11) . . . . ? C1 C2 C3 C4 0.0(12) . . . . ? C2 C3 C4 C5 0.6(12) . . . . ? C1 N1 C5 C4 0.3(10) . . . . ? Ru1 N1 C5 C4 -179.8(5) . . . . ? C1 N1 C5 C6 -178.0(6) . . . . ? Ru1 N1 C5 C6 1.9(7) . . . . ? C3 C4 C5 N1 -0.7(11) . . . . ? C3 C4 C5 C6 177.5(7) . . . . ? Ru1 N2 C6 N3 168.9(5) . . . . ? Ru1 N2 C6 C5 -0.9(8) . . . . ? C7 N3 C6 N2 75.6(10) . . . . ? C7 N3 C6 C5 -114.8(8) . . . . ? N1 C5 C6 N2 -0.6(9) . . . . ? C4 C5 C6 N2 -179.0(7) . . . . ? N1 C5 C6 N3 -171.1(6) . . . . ? C4 C5 C6 N3 10.6(10) . . . . ? C6 N3 C7 N4 13.0(13) . . . . ? C6 N3 C7 C14 -167.8(7) . . . . ? C8 N4 C7 N3 8.8(12) . . . . ? Pt1 N4 C7 N3 -177.6(6) . . . . ? C8 N4 C7 C14 -170.4(6) . . . . ? Pt1 N4 C7 C14 3.2(7) . . . . ? C7 N4 C8 O1 7.2(12) . . . . ? Pt1 N4 C8 O1 -166.4(6) . . . . ? C7 N4 C8 C9 -177.8(6) . . . . ? Pt1 N4 C8 C9 8.6(7) . . . . ? C13 N5 C9 C10 -0.6(10) . . . . ? Pt1 N5 C9 C10 178.6(5) . . . . ? C13 N5 C9 C8 -178.4(6) . . . . ? Pt1 N5 C9 C8 0.7(7) . . . . ? O1 C8 C9 N5 169.3(6) . . . . ? N4 C8 C9 N5 -6.0(8) . . . . ? O1 C8 C9 C10 -8.6(10) . . . . ? N4 C8 C9 C10 176.1(6) . . . . ? N5 C9 C10 C11 0.1(11) . . . . ? C8 C9 C10 C11 177.8(7) . . . . ? C9 C10 C11 C12 0.8(12) . . . . ? C10 C11 C12 C13 -1.2(12) . . . . ? C11 C12 C13 N5 0.7(12) . . . . ? C9 N5 C13 C12 0.2(10) . . . . ? Pt1 N5 C13 C12 -178.8(5) . . . . ? C18 N6 C14 C15 -4.4(12) . . . . ? Pt1 N6 C14 C15 176.3(7) . . . . ? C18 N6 C14 C7 177.1(6) . . . . ? Pt1 N6 C14 C7 -2.2(8) . . . . ? N3 C7 C14 N6 -179.9(7) . . . . ? N4 C7 C14 N6 -0.6(9) . . . . ? N3 C7 C14 C15 1.6(11) . . . . ? N4 C7 C14 C15 -179.1(7) . . . . ? N6 C14 C15 C16 4.9(13) . . . . ? C7 C14 C15 C16 -176.6(8) . . . . ? C14 C15 C16 C17 -1.8(14) . . . . ? C15 C16 C17 C18 -1.7(15) . . . . ? C14 N6 C18 C17 0.7(12) . . . . ? Pt1 N6 C18 C17 180.0(6) . . . . ? C16 C17 C18 N6 2.3(14) . . . . ? C23 N7 C19 C20 1.2(11) . . . . ? Ru1 N7 C19 C20 -174.1(6) . . . . ? N7 C19 C20 C21 -1.1(12) . . . . ? C19 C20 C21 C22 0.7(11) . . . . ? C19 C20 C21 C29 -179.8(7) . . . . ? C20 C21 C22 C23 -0.6(10) . . . . ? C29 C21 C22 C23 179.9(6) . . . . ? C19 N7 C23 C22 -1.1(9) . . . . ? Ru1 N7 C23 C22 174.6(5) . . . . ? C19 N7 C23 C24 -177.3(6) . . . . ? Ru1 N7 C23 C24 -1.6(7) . . . . ? C21 C22 C23 N7 0.8(10) . . . . ? C21 C22 C23 C24 176.6(6) . . . . ? C28 N8 C24 C25 -3.8(10) . . . . ? Ru1 N8 C24 C25 163.6(5) . . . . ? C28 N8 C24 C23 178.7(6) . . . . ? Ru1 N8 C24 C23 -13.9(7) . . . . ? N7 C23 C24 N8 10.1(8) . . . . ? C22 C23 C24 N8 -166.0(6) . . . . ? N7 C23 C24 C25 -167.3(6) . . . . ? C22 C23 C24 C25 16.6(10) . . . . ? N8 C24 C25 C26 0.5(11) . . . . ? C23 C24 C25 C26 177.7(7) . . . . ? C24 C25 C26 C27 3.1(12) . . . . ? C24 C25 C26 C33 -171.5(9) . . . . ? C25 C26 C27 C28 -3.3(13) . . . . ? C33 C26 C27 C28 171.4(10) . . . . ? C24 N8 C28 C27 3.6(11) . . . . ? Ru1 N8 C28 C27 -162.4(6) . . . . ? C26 C27 C28 N8 0.0(13) . . . . ? C20 C21 C29 C31 -115.0(8) . . . . ? C22 C21 C29 C31 64.4(9) . . . . ? C20 C21 C29 C30 7.5(11) . . . . ? C22 C21 C29 C30 -173.1(8) . . . . ? C20 C21 C29 C32 124.8(8) . . . . ? C22 C21 C29 C32 -55.8(9) . . . . ? C27 C26 C33 C36A -138.7(18) . . . . ? C25 C26 C33 C36A 36(2) . . . . ? C27 C26 C33 C35 45.5(18) . . . . ? C25 C26 C33 C35 -140.0(14) . . . . ? C27 C26 C33 C36 -174.9(14) . . . . ? C25 C26 C33 C36 -0.4(19) . . . . ? C27 C26 C33 C34A 11(2) . . . . ? C25 C26 C33 C34A -174.7(16) . . . . ? C27 C26 C33 C34 -64.5(17) . . . . ? C25 C26 C33 C34 110.0(14) . . . . ? C27 C26 C33 C35A 108.4(17) . . . . ? C25 C26 C33 C35A -77.1(18) . . . . ? C41 N9 C37 C38 0.6(11) . . . . ? Ru1 N9 C37 C38 -179.9(6) . . . . ? N9 C37 C38 C39 1.5(13) . . . . ? C37 C38 C39 C40 -1.3(13) . . . . ? C37 C38 C39 C47 173.4(8) . . . . ? C38 C39 C40 C41 -0.9(12) . . . . ? C47 C39 C40 C41 -175.7(7) . . . . ? C37 N9 C41 C40 -2.7(10) . . . . ? Ru1 N9 C41 C40 177.7(5) . . . . ? C37 N9 C41 C42 177.0(6) . . . . ? Ru1 N9 C41 C42 -2.5(7) . . . . ? C39 C40 C41 N9 2.9(11) . . . . ? C39 C40 C41 C42 -176.8(7) . . . . ? C46 N10 C42 C43 -1.0(10) . . . . ? Ru1 N10 C42 C43 176.4(5) . . . . ? C46 N10 C42 C41 -179.0(7) . . . . ? Ru1 N10 C42 C41 -1.6(8) . . . . ? N9 C41 C42 N10 2.7(9) . . . . ? C40 C41 C42 N10 -177.6(7) . . . . ? N9 C41 C42 C43 -175.3(7) . . . . ? C40 C41 C42 C43 4.5(11) . . . . ? N10 C42 C43 C44 0.3(11) . . . . ? C41 C42 C43 C44 178.2(7) . . . . ? C42 C43 C44 C45 0.0(12) . . . . ? C42 C43 C44 C51 -177.7(8) . . . . ? C43 C44 C45 C46 0.5(13) . . . . ? C51 C44 C45 C46 178.3(9) . . . . ? C42 N10 C46 C45 1.5(12) . . . . ? Ru1 N10 C46 C45 -175.7(6) . . . . ? C44 C45 C46 N10 -1.3(14) . . . . ? C38 C39 C47 C50 -112.5(10) . . . . ? C40 C39 C47 C50 61.9(10) . . . . ? C38 C39 C47 C48 7.2(13) . . . . ? C40 C39 C47 C48 -178.4(9) . . . . ? C38 C39 C47 C49 125.5(10) . . . . ? C40 C39 C47 C49 -60.0(11) . . . . ? C45 C44 C51 C52 166.7(12) . . . . ? C43 C44 C51 C52 -15.6(16) . . . . ? C45 C44 C51 C53 -66.4(14) . . . . ? C43 C44 C51 C53 111.2(12) . . . . ? C45 C44 C51 C54 45.6(12) . . . . ? C43 C44 C51 C54 -136.8(10) . . . . ? _diffrn_measured_fraction_theta_max 0.883 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.915 _refine_diff_density_max 2.377 _refine_diff_density_min -1.999 _refine_diff_density_rms 0.146 # Attachment '[(tbbpy)2Ru(tpt) ](PF6)2_gar171.cif' data_gar171 _database_code_depnum_ccdc_archive 'CCDC 711878' _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis(4,4'-di-tert-butyl-2,2'-bipyridine)-tris(2-pyridyl)triazine Ruthenium(II) bishexafluorophosphate hema ethanol hema ethyl acetate solvate ; _chemical_name_common ; bis(4,4'-di-tert-butyl-2,2'-bipyridine)-tris(2- pyridyl)triazine Ruthenium(ii) bishexafluorophosphate hema ethanol hema ethyl acetate solvate ; _chemical_melting_point ? _chemical_formula_moiety 'C54 H60 N10 Ru, 0.5(C4 H10 O), 0.5(C2 H6 O), 2(F6 P)' _chemical_formula_sum 'C57 H68 F12 N10 O P2 Ru' _chemical_formula_weight 1300.22 _chemical_compound_source 'Synthesized by the authors. See text' 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' N N 0.0311 0.0180 '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' 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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.5169(5) _cell_length_b 29.5879(10) _cell_length_c 15.6987(6) _cell_angle_alpha 90.00 _cell_angle_beta 102.768(2) _cell_angle_gamma 90.00 _cell_volume 6123.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 63062 _cell_measurement_theta_min 3.25 _cell_measurement_theta_max 67.38 _exptl_crystal_description chunk _exptl_crystal_colour red _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.410 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2680 _exptl_absorpt_coefficient_mu 3.295 _exptl_absorpt_correction_Type multi-scan _exptl_absorpt_correction_T_min 0.5037 _exptl_absorpt_correction_T_max 0.64897 _exptl_absorpt_process_details 'Sadabs (Sheldrick,1996)' _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker microstar diffractometer equiped with a Platinum 135 CCD Detector, a Montel 200 optics and a Kappa goniometer. The crystal-to-detector distance was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 10.0 degree scan in 33 frames over three different parts of the reciprocal space (99 frames total). One complete sphere of data was collected. #============================================================================= Due to geometrical constraints of the instrument and the use of copper radiation, we obtain consistently a data completeness lower than 100% in dependence of the crystal system and the orientation of the mounted crystal, even with appropriate data collection routines. Typical values for data completeness range from 83-92% for triclinic, 85-97% for monoclinic and 85-98% for all other crystal systems. (Note: This comment is routinely included into the CIF-file and can be ignored if the data completeness is satisfactory.) #============================================================================= ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'Helios optics' _diffrn_measurement_device_type 'Bruker Microstar' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.2 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 96934 _diffrn_reflns_av_R_equivalents 0.036 _diffrn_reflns_av_sigmaI/netI 0.0142 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.25 _diffrn_reflns_theta_max 67.89 _reflns_number_total 10993 _reflns_number_gt 10086 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX II (Bruker, 2006)' _computing_cell_refinement 'APEX II (Bruker, 2006)' _computing_data_reduction 'SAINT (Bruker, 2004)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material 'UdMX (local program)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+15.6900P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10993 _refine_ls_number_parameters 893 _refine_ls_number_restraints 791 _refine_ls_R_factor_all 0.0627 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1455 _refine_ls_wR_factor_gt 0.1419 _refine_ls_goodness_of_fit_ref 1.219 _refine_ls_restrained_S_all 1.282 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.68712(2) 0.206432(11) 0.60408(2) 0.03976(11) Uani 1 1 d . . . N1 N 0.7067(3) 0.17549(12) 0.4909(2) 0.0423(8) Uani 1 1 d . . . N2 N 0.7726(3) 0.25399(12) 0.5552(2) 0.0415(8) Uani 1 1 d . . . N3 N 0.8066(3) 0.16671(12) 0.6630(2) 0.0426(8) Uani 1 1 d . . . N4 N 0.6134(3) 0.15230(12) 0.6432(2) 0.0414(8) Uani 1 1 d . . . N5 N 0.5652(3) 0.25053(12) 0.5584(2) 0.0421(8) Uani 1 1 d . . . N6 N 0.5012(3) 0.32050(13) 0.5979(3) 0.0469(9) Uani 1 1 d . . . N7 N 0.4483(3) 0.29273(13) 0.4540(3) 0.0457(9) Uani 1 1 d . . . N8 N 0.6793(3) 0.24078(13) 0.7168(2) 0.0425(8) Uani 1 1 d . . . N9 N 0.4549(3) 0.18216(14) 0.4287(3) 0.0534(10) Uani 1 1 d . . . N10 N 0.3048(3) 0.36265(13) 0.4294(3) 0.0491(9) Uani 1 1 d . . . C1 C 0.7707(3) 0.19660(15) 0.4480(3) 0.0445(10) Uani 1 1 d . . . C2 C 0.8025(4) 0.17623(17) 0.3797(3) 0.0542(12) Uani 1 1 d . . . H2 H 0.8460 0.1922 0.3503 0.065 Uiso 1 1 calc R . . C3 C 0.7719(4) 0.13242(18) 0.3532(4) 0.0589(13) Uani 1 1 d . A . C4 C 0.7060(4) 0.11200(17) 0.3980(4) 0.0561(13) Uani 1 1 d . . . H4 H 0.6820 0.0823 0.3822 0.067 Uiso 1 1 calc R . . C5 C 0.6754(4) 0.13361(16) 0.4635(3) 0.0491(11) Uani 1 1 d . . . H5 H 0.6295 0.1185 0.4918 0.059 Uiso 1 1 calc R . . C6 C 0.8037(3) 0.24207(15) 0.4821(3) 0.0416(10) Uani 1 1 d . . . C7 C 0.8620(4) 0.27045(16) 0.4438(3) 0.0478(11) Uani 1 1 d . . . H7 H 0.8825 0.2609 0.3926 0.057 Uiso 1 1 calc R . . C8 C 0.8914(3) 0.31295(16) 0.4789(3) 0.0464(10) Uani 1 1 d . B . C9 C 0.8548(4) 0.32525(16) 0.5516(3) 0.0487(11) Uani 1 1 d . . . H9 H 0.8693 0.3544 0.5764 0.058 Uiso 1 1 calc R . . C10 C 0.7976(4) 0.29544(15) 0.5877(3) 0.0453(10) Uani 1 1 d . . . H10 H 0.7747 0.3046 0.6381 0.054 Uiso 1 1 calc R . . C11 C 0.8078(5) 0.1083(2) 0.2798(5) 0.085(2) Uani 1 1 d D . . C12A C 0.7168(6) 0.0994(3) 0.2076(5) 0.086(3) Uani 0.770(7) 1 d PD A 1 H12A H 0.6914 0.1281 0.1797 0.129 Uiso 0.770(7) 1 calc PR A 1 H12B H 0.6636 0.0851 0.2316 0.129 Uiso 0.770(7) 1 calc PR A 1 H12C H 0.7359 0.0794 0.1641 0.129 Uiso 0.770(7) 1 calc PR A 1 C13A C 0.8506(7) 0.0602(3) 0.3163(7) 0.098(3) Uani 0.770(7) 1 d PD A 1 H13A H 0.8801 0.0449 0.2725 0.147 Uiso 0.770(7) 1 calc PR A 1 H13B H 0.7951 0.0419 0.3289 0.147 Uiso 0.770(7) 1 calc PR A 1 H13C H 0.9028 0.0644 0.3700 0.147 Uiso 0.770(7) 1 calc PR A 1 C14A C 0.8927(7) 0.1325(3) 0.2532(7) 0.096(3) Uani 0.770(7) 1 d PD A 1 H14A H 0.8686 0.1618 0.2277 0.145 Uiso 0.770(7) 1 calc PR A 1 H14B H 0.9174 0.1144 0.2099 0.145 Uiso 0.770(7) 1 calc PR A 1 H14C H 0.9479 0.1372 0.3045 0.145 Uiso 0.770(7) 1 calc PR A 1 C12B C 0.799(2) 0.1460(7) 0.2043(15) 0.096(3) Uani 0.230(7) 1 d PDU A 2 H12D H 0.8311 0.1347 0.1583 0.145 Uiso 0.230(7) 1 calc PR A 2 H12E H 0.8333 0.1737 0.2293 0.145 Uiso 0.230(7) 1 calc PR A 2 H12F H 0.7274 0.1525 0.1795 0.145 Uiso 0.230(7) 1 calc PR A 2 C13B C 0.9201(11) 0.0969(9) 0.304(2) 0.098(3) Uani 0.230(7) 1 d PDU A 2 H13D H 0.9597 0.1249 0.3164 0.118 Uiso 0.230(7) 1 calc PR A 2 H13E H 0.9394 0.0807 0.2560 0.147 Uiso 0.230(7) 1 calc PR A 2 H13F H 0.9338 0.0778 0.3567 0.147 Uiso 0.230(7) 1 calc PR A 2 C14B C 0.7461(19) 0.0685(7) 0.2350(18) 0.086(3) Uani 0.230(7) 1 d PDU A 2 H14D H 0.6783 0.0790 0.2058 0.129 Uiso 0.230(7) 1 calc PR A 2 H14E H 0.7401 0.0456 0.2786 0.129 Uiso 0.230(7) 1 calc PR A 2 H14F H 0.7801 0.0554 0.1918 0.129 Uiso 0.230(7) 1 calc PR A 2 C15 C 0.9582(4) 0.34400(18) 0.4394(4) 0.0603(13) Uani 1 1 d DU . . C16A C 1.0385(13) 0.3150(6) 0.4084(13) 0.088(4) Uani 0.482(15) 1 d PD B 1 H16A H 1.0810 0.2995 0.4586 0.132 Uiso 0.482(15) 1 calc PR B 1 H16B H 1.0810 0.3345 0.3808 0.132 Uiso 0.482(15) 1 calc PR B 1 H16C H 1.0044 0.2925 0.3661 0.132 Uiso 0.482(15) 1 calc PR B 1 C17A C 1.0101(14) 0.3811(6) 0.5004(10) 0.081(4) Uani 0.482(15) 1 d PD B 1 H17A H 0.9587 0.4013 0.5146 0.121 Uiso 0.482(15) 1 calc PR B 1 H17B H 1.0554 0.3983 0.4716 0.121 Uiso 0.482(15) 1 calc PR B 1 H17C H 1.0497 0.3675 0.5541 0.121 Uiso 0.482(15) 1 calc PR B 1 C18A C 0.8905(12) 0.3660(7) 0.3583(11) 0.098(4) Uani 0.482(15) 1 d PD B 1 H18A H 0.8610 0.3425 0.3164 0.146 Uiso 0.482(15) 1 calc PR B 1 H18B H 0.9313 0.3866 0.3311 0.146 Uiso 0.482(15) 1 calc PR B 1 H18C H 0.8360 0.3831 0.3757 0.146 Uiso 0.482(15) 1 calc PR B 1 C16B C 1.0451(11) 0.3602(6) 0.5150(8) 0.081(4) Uani 0.518(15) 1 d PDU B 2 H16D H 1.0164 0.3767 0.5580 0.121 Uiso 0.518(15) 1 calc PR B 2 H16E H 1.0907 0.3801 0.4917 0.121 Uiso 0.518(15) 1 calc PR B 2 H16F H 1.0831 0.3340 0.5431 0.121 Uiso 0.518(15) 1 calc PR B 2 C17B C 0.8944(11) 0.3845(5) 0.4004(13) 0.098(4) Uani 0.518(15) 1 d PDU B 2 H17D H 0.8336 0.3739 0.3589 0.146 Uiso 0.518(15) 1 calc PR B 2 H17E H 0.9342 0.4039 0.3700 0.146 Uiso 0.518(15) 1 calc PR B 2 H17F H 0.8743 0.4017 0.4472 0.146 Uiso 0.518(15) 1 calc PR B 2 C18B C 1.0058(13) 0.3223(6) 0.3689(10) 0.088(4) Uani 0.518(15) 1 d PDU B 2 H18D H 1.0478 0.2965 0.3939 0.132 Uiso 0.518(15) 1 calc PR B 2 H18E H 1.0479 0.3446 0.3473 0.132 Uiso 0.518(15) 1 calc PR B 2 H18F H 0.9518 0.3118 0.3204 0.132 Uiso 0.518(15) 1 calc PR B 2 C19 C 0.7834(3) 0.12537(15) 0.6899(3) 0.0424(10) Uani 1 1 d . . . C20 C 0.8582(3) 0.09559(16) 0.7296(3) 0.0473(11) Uani 1 1 d . . . H20 H 0.8397 0.0668 0.7480 0.057 Uiso 1 1 calc R . . C21 C 0.9604(4) 0.10723(17) 0.7431(3) 0.0516(12) Uani 1 1 d . . . C22 C 0.9817(3) 0.14990(17) 0.7143(3) 0.0507(11) Uani 1 1 d . . . H22 H 1.0502 0.1595 0.7217 0.061 Uiso 1 1 calc R . . C23 C 0.9051(3) 0.17810(16) 0.6753(3) 0.0479(11) Uani 1 1 d . . . H23 H 0.9220 0.2070 0.6562 0.057 Uiso 1 1 calc R . . C24 C 0.6725(3) 0.11658(15) 0.6756(3) 0.0418(10) Uani 1 1 d . . . C25 C 0.6310(3) 0.07584(16) 0.6925(3) 0.0450(10) Uani 1 1 d . . . H25 H 0.6743 0.0510 0.7127 0.054 Uiso 1 1 calc R . . C26 C 0.5260(4) 0.07075(16) 0.6803(3) 0.0500(11) Uani 1 1 d . . . C27 C 0.4678(3) 0.10871(17) 0.6506(3) 0.0485(11) Uani 1 1 d . . . H27 H 0.3961 0.1073 0.6426 0.058 Uiso 1 1 calc R . . C28 C 0.5126(3) 0.14814(17) 0.6328(3) 0.0483(11) Uani 1 1 d . . . H28 H 0.4707 0.1734 0.6124 0.058 Uiso 1 1 calc R . . C29 C 1.0466(4) 0.0764(2) 0.7881(4) 0.0656(15) Uani 1 1 d . . . C30 C 1.1192(5) 0.0687(2) 0.7276(6) 0.089(2) Uani 1 1 d . . . H30A H 1.1734 0.0481 0.7555 0.134 Uiso 1 1 calc R . . H30B H 1.1490 0.0977 0.7158 0.134 Uiso 1 1 calc R . . H30C H 1.0821 0.0556 0.6725 0.134 Uiso 1 1 calc R . . C31 C 1.1045(5) 0.1008(3) 0.8707(5) 0.096(2) Uani 1 1 d . . . H31A H 1.1616 0.0820 0.9001 0.144 Uiso 1 1 calc R . . H31B H 1.0588 0.1060 0.9103 0.144 Uiso 1 1 calc R . . H31C H 1.1300 0.1298 0.8545 0.144 Uiso 1 1 calc R . . C32 C 1.0077(5) 0.0310(2) 0.8112(6) 0.094(2) Uani 1 1 d . . . H32A H 0.9655 0.0173 0.7587 0.141 Uiso 1 1 calc R . . H32B H 0.9673 0.0351 0.8553 0.141 Uiso 1 1 calc R . . H32C H 1.0653 0.0111 0.8344 0.141 Uiso 1 1 calc R . . C33 C 0.4811(4) 0.02546(18) 0.6997(5) 0.0668(16) Uani 1 1 d . . . C34 C 0.3649(5) 0.0290(2) 0.6860(7) 0.107(3) Uani 1 1 d . . . H34A H 0.3379 0.0006 0.7036 0.160 Uiso 1 1 calc R . . H34B H 0.3350 0.0348 0.6242 0.160 Uiso 1 1 calc R . . H34C H 0.3477 0.0538 0.7215 0.160 Uiso 1 1 calc R . . C35 C 0.5109(5) -0.0110(2) 0.6431(5) 0.084(2) Uani 1 1 d . . . H35A H 0.5850 -0.0126 0.6533 0.126 Uiso 1 1 calc R . . H35B H 0.4825 -0.0041 0.5815 0.126 Uiso 1 1 calc R . . H35C H 0.4845 -0.0402 0.6577 0.126 Uiso 1 1 calc R . . C36 C 0.5224(5) 0.0133(2) 0.7964(5) 0.0814(19) Uani 1 1 d . . . H36A H 0.5957 0.0081 0.8068 0.122 Uiso 1 1 calc R . . H36B H 0.4888 -0.0141 0.8107 0.122 Uiso 1 1 calc R . . H36C H 0.5090 0.0383 0.8333 0.122 Uiso 1 1 calc R . . C37 C 0.5588(3) 0.28372(16) 0.6160(3) 0.0447(10) Uani 1 1 d . . . C38 C 0.6195(3) 0.27763(16) 0.7052(3) 0.0446(10) Uani 1 1 d . . . C39 C 0.6155(4) 0.30715(18) 0.7721(3) 0.0543(12) Uani 1 1 d . . . H39 H 0.5759 0.3339 0.7615 0.065 Uiso 1 1 calc R . . C40 C 0.6705(4) 0.29689(19) 0.8553(3) 0.0602(14) Uani 1 1 d . . . H40 H 0.6688 0.3165 0.9030 0.072 Uiso 1 1 calc R . . C41 C 0.7271(4) 0.25819(18) 0.8679(3) 0.0519(12) Uani 1 1 d . . . H41 H 0.7630 0.2500 0.9249 0.062 Uiso 1 1 calc R . . C42 C 0.7319(3) 0.23108(17) 0.7976(3) 0.0476(11) Uani 1 1 d . . . H42 H 0.7736 0.2049 0.8065 0.057 Uiso 1 1 calc R . . C43 C 0.5050(3) 0.25659(15) 0.4782(3) 0.0436(10) Uani 1 1 d . . . C44 C 0.4982(3) 0.22055(16) 0.4106(3) 0.0444(10) Uani 1 1 d . . . C45 C 0.5288(4) 0.22853(18) 0.3345(3) 0.0562(12) Uani 1 1 d . . . H45 H 0.5597 0.2564 0.3250 0.067 Uiso 1 1 calc R . . C46 C 0.5132(5) 0.1947(2) 0.2716(4) 0.0658(15) Uani 1 1 d . . . H46 H 0.5345 0.1986 0.2183 0.079 Uiso 1 1 calc R . . C47 C 0.4665(4) 0.1557(2) 0.2880(4) 0.0632(14) Uani 1 1 d . . . H47 H 0.4538 0.1322 0.2458 0.076 Uiso 1 1 calc R . . C48 C 0.4381(4) 0.15089(19) 0.3663(4) 0.0602(13) Uani 1 1 d . . . H48 H 0.4048 0.1238 0.3764 0.072 Uiso 1 1 calc R . . C49 C 0.4489(3) 0.32395(16) 0.5158(3) 0.0442(10) Uani 1 1 d . . . C50 C 0.3892(3) 0.36595(16) 0.4922(3) 0.0458(10) Uani 1 1 d . . . C51 C 0.4227(4) 0.40590(17) 0.5341(3) 0.0568(13) Uani 1 1 d . . . H51 H 0.4826 0.4067 0.5791 0.068 Uiso 1 1 calc R . . C52 C 0.3672(5) 0.44487(18) 0.5090(4) 0.0651(15) Uani 1 1 d . . . H52 H 0.3897 0.4732 0.5348 0.078 Uiso 1 1 calc R . . C53 C 0.2791(4) 0.44178(18) 0.4463(4) 0.0604(14) Uani 1 1 d . . . H53 H 0.2383 0.4678 0.4288 0.073 Uiso 1 1 calc R . . C54 C 0.2511(4) 0.40075(18) 0.4096(3) 0.0545(12) Uani 1 1 d . . . H54 H 0.1893 0.3990 0.3670 0.065 Uiso 1 1 calc R . . P1 P 0.2452(3) 0.23039(15) 0.6520(3) 0.0720(10) Uani 0.497(9) 1 d PD C 1 F1 F 0.1903(8) 0.2195(4) 0.7271(6) 0.133(4) Uani 0.497(9) 1 d PDU C 1 F2 F 0.2814(7) 0.1799(3) 0.6540(8) 0.121(3) Uani 0.497(9) 1 d PDU C 1 F3 F 0.3449(8) 0.2425(4) 0.7256(6) 0.119(3) Uani 0.497(9) 1 d PDU C 1 F4 F 0.1522(7) 0.2214(4) 0.5761(6) 0.119(3) Uani 0.497(9) 1 d PDU C 1 F5 F 0.2143(7) 0.2820(2) 0.6543(8) 0.121(3) Uani 0.497(9) 1 d PDU C 1 F6 F 0.3127(8) 0.2415(4) 0.5834(6) 0.133(4) Uani 0.497(9) 1 d PDU C 1 P1A P 0.2452(3) 0.23039(15) 0.6520(3) 0.0720(10) Uani 0.262(11) 1 d PDU D 2 F1A F 0.2275(16) 0.1869(6) 0.7073(13) 0.115(6) Uani 0.262(11) 1 d PDU D 2 F2A F 0.1237(8) 0.2249(6) 0.6217(13) 0.096(5) Uani 0.262(11) 1 d PDU D 2 F3A F 0.2241(16) 0.2618(7) 0.7241(12) 0.132(7) Uani 0.262(11) 1 d PDU D 2 F4A F 0.2625(19) 0.1969(8) 0.5770(14) 0.132(7) Uani 0.262(11) 1 d PDU D 2 F5A F 0.3607(8) 0.2299(8) 0.6933(13) 0.096(5) Uani 0.262(11) 1 d PDU D 2 F6A F 0.2508(16) 0.2709(6) 0.5904(13) 0.115(6) Uani 0.262(11) 1 d PDU D 2 P1B P 0.2285(8) 0.2125(4) 0.6389(7) 0.065(3) Uani 0.241(9) 1 d PDU E 3 F1B F 0.1565(15) 0.2350(7) 0.6925(13) 0.110(6) Uani 0.241(9) 1 d PDU E 3 F2B F 0.1280(11) 0.1919(6) 0.5807(10) 0.094(5) Uani 0.241(9) 1 d PDU E 3 F3B F 0.2157(16) 0.2552(6) 0.5773(11) 0.094(5) Uani 0.241(9) 1 d PDU E 3 F4B F 0.2454(15) 0.1685(5) 0.6949(11) 0.094(5) Uani 0.241(9) 1 d PDU E 3 F5B F 0.3277(14) 0.2340(7) 0.7002(13) 0.094(5) Uani 0.241(9) 1 d PDU E 3 F6B F 0.2915(15) 0.1918(8) 0.5750(13) 0.110(6) Uani 0.241(9) 1 d PDU E 3 P2 P 0.21159(12) 0.06767(5) 0.17740(11) 0.0638(4) Uani 1 1 d D . . F7 F 0.2716(4) 0.08709(17) 0.2676(4) 0.1326(19) Uani 1 1 d D . . F8 F 0.2325(3) 0.01786(11) 0.2168(2) 0.0738(9) Uani 1 1 d D . . F9 F 0.3136(3) 0.06533(15) 0.1439(4) 0.134(2) Uani 1 1 d D . . F10 F 0.1102(3) 0.07064(12) 0.2116(2) 0.0762(9) Uani 1 1 d D . . F11 F 0.1909(3) 0.11685(12) 0.1362(4) 0.1130(16) Uani 1 1 d D . . F12 F 0.1502(4) 0.04646(13) 0.0896(2) 0.1014(14) Uani 1 1 d D . . O1 O 0.1174(11) 0.0499(4) 0.4832(7) 0.129(4) Uani 0.50 1 d PDU F 1 C100 C 0.174(2) 0.0208(8) 0.4414(18) 0.145(5) Uani 0.50 1 d PDU F 1 H10A H 0.1889 0.0402 0.3946 0.174 Uiso 0.50 1 calc PR F 1 H10B H 0.1213 -0.0006 0.4110 0.174 Uiso 0.50 1 calc PR F 1 C101 C 0.2645(18) -0.0079(8) 0.4644(16) 0.161(6) Uani 0.50 1 d PDU F 1 H10C H 0.2554 -0.0302 0.5083 0.241 Uiso 0.50 1 calc PR F 1 H10D H 0.3238 0.0109 0.4881 0.241 Uiso 0.50 1 calc PR F 1 H10E H 0.2746 -0.0237 0.4121 0.241 Uiso 0.50 1 calc PR F 1 C102 C 0.1274(16) 0.0963(5) 0.4671(12) 0.124(4) Uani 0.50 1 d PDU F 1 H10K H 0.1144 0.1017 0.4034 0.149 Uiso 0.50 1 calc PR F 1 H10L H 0.1975 0.1062 0.4932 0.149 Uiso 0.50 1 calc PR F 1 C103 C 0.0548(15) 0.1228(6) 0.5051(12) 0.127(5) Uani 0.50 1 d PDU F 1 H10H H 0.0606 0.1549 0.4915 0.191 Uiso 0.50 1 calc PR F 1 H10I H 0.0701 0.1187 0.5686 0.191 Uiso 0.50 1 calc PR F 1 H10J H -0.0144 0.1124 0.4803 0.191 Uiso 0.50 1 calc PR F 1 O2 O 0.1331(19) -0.0173(9) 0.4581(12) 0.237(9) Uani 0.50 1 d PDU G 2 H2A H 0.0950 -0.0048 0.4867 0.355 Uiso 0.50 1 calc PR G 2 C110 C 0.204(3) 0.0141(11) 0.441(3) 0.231(9) Uani 0.50 1 d PDU G 2 H11A H 0.2011 0.0108 0.3781 0.277 Uiso 0.50 1 calc PR G 2 H11B H 0.2706 0.0011 0.4709 0.277 Uiso 0.50 1 calc PR G 2 C111 C 0.218(3) 0.0628(10) 0.4570(16) 0.223(10) Uani 0.50 1 d PDU G 2 H11C H 0.1881 0.0714 0.5064 0.334 Uiso 0.50 1 calc PR G 2 H11D H 0.1832 0.0793 0.4047 0.334 Uiso 0.50 1 calc PR G 2 H11E H 0.2900 0.0702 0.4703 0.334 Uiso 0.50 1 calc PR G 2 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 0.03702(18) 0.04071(19) 0.03903(19) 0.00332(14) 0.00296(13) -0.00102(13) N1 0.0407(19) 0.042(2) 0.041(2) 0.0000(16) 0.0025(16) 0.0000(16) N2 0.0401(19) 0.0410(19) 0.040(2) 0.0018(16) 0.0021(15) -0.0001(15) N3 0.0374(19) 0.045(2) 0.045(2) 0.0017(16) 0.0078(16) -0.0037(16) N4 0.0386(19) 0.046(2) 0.0379(19) 0.0030(16) 0.0053(15) -0.0004(16) N5 0.0423(19) 0.044(2) 0.0371(19) 0.0017(16) 0.0019(16) -0.0010(16) N6 0.045(2) 0.047(2) 0.045(2) 0.0028(17) 0.0018(17) 0.0040(17) N7 0.046(2) 0.046(2) 0.041(2) 0.0007(16) 0.0002(17) 0.0009(17) N8 0.0350(18) 0.048(2) 0.042(2) 0.0062(16) 0.0025(15) -0.0015(16) N9 0.052(2) 0.054(2) 0.051(2) -0.0051(19) 0.0024(19) -0.0040(19) N10 0.047(2) 0.050(2) 0.047(2) 0.0062(18) 0.0035(18) 0.0029(17) C1 0.039(2) 0.043(2) 0.050(3) 0.000(2) 0.008(2) -0.0014(19) C2 0.052(3) 0.051(3) 0.062(3) -0.009(2) 0.020(2) -0.007(2) C3 0.053(3) 0.055(3) 0.072(4) -0.014(3) 0.021(3) -0.006(2) C4 0.052(3) 0.046(3) 0.071(3) -0.013(2) 0.015(3) -0.006(2) C5 0.045(2) 0.043(2) 0.057(3) 0.003(2) 0.007(2) -0.006(2) C6 0.041(2) 0.042(2) 0.040(2) -0.0017(18) 0.0043(19) -0.0002(18) C7 0.050(3) 0.052(3) 0.043(3) 0.001(2) 0.011(2) -0.005(2) C8 0.045(2) 0.046(3) 0.048(3) 0.003(2) 0.008(2) -0.004(2) C9 0.051(3) 0.042(2) 0.051(3) -0.003(2) 0.006(2) -0.006(2) C10 0.050(3) 0.045(2) 0.041(2) -0.0029(19) 0.010(2) -0.002(2) C11 0.091(5) 0.071(4) 0.106(5) -0.040(4) 0.050(4) -0.019(3) C12A 0.090(5) 0.102(6) 0.069(5) -0.024(5) 0.025(4) -0.002(5) C13A 0.094(6) 0.079(5) 0.129(7) -0.024(5) 0.039(5) 0.007(4) C14A 0.094(5) 0.100(6) 0.110(6) -0.045(5) 0.054(5) -0.017(5) C12B 0.094(5) 0.100(6) 0.110(6) -0.045(5) 0.054(5) -0.017(5) C13B 0.094(6) 0.079(5) 0.129(7) -0.024(5) 0.039(5) 0.007(4) C14B 0.090(5) 0.102(6) 0.069(5) -0.024(5) 0.025(4) -0.002(5) C15 0.057(3) 0.058(3) 0.068(3) 0.000(3) 0.019(3) -0.017(2) C16A 0.085(8) 0.093(6) 0.098(9) -0.004(7) 0.047(7) -0.028(5) C17A 0.087(7) 0.086(8) 0.074(5) -0.012(6) 0.027(5) -0.041(6) C18A 0.102(6) 0.086(8) 0.105(9) 0.038(6) 0.023(7) -0.017(6) C16B 0.087(7) 0.086(8) 0.074(5) -0.012(6) 0.027(5) -0.041(6) C17B 0.102(6) 0.086(8) 0.105(9) 0.038(6) 0.023(7) -0.017(6) C18B 0.085(8) 0.093(6) 0.098(9) -0.004(7) 0.047(7) -0.028(5) C19 0.039(2) 0.045(2) 0.043(2) 0.0019(19) 0.0076(19) -0.0008(19) C20 0.044(2) 0.044(2) 0.057(3) 0.008(2) 0.016(2) 0.003(2) C21 0.042(2) 0.056(3) 0.058(3) 0.009(2) 0.013(2) 0.007(2) C22 0.035(2) 0.056(3) 0.060(3) 0.004(2) 0.009(2) -0.002(2) C23 0.042(2) 0.048(3) 0.051(3) 0.005(2) 0.006(2) -0.004(2) C24 0.038(2) 0.044(2) 0.043(2) -0.0020(19) 0.0089(19) -0.0019(18) C25 0.042(2) 0.044(2) 0.048(3) 0.001(2) 0.008(2) 0.0006(19) C26 0.045(3) 0.046(3) 0.059(3) -0.006(2) 0.012(2) -0.006(2) C27 0.037(2) 0.056(3) 0.053(3) -0.003(2) 0.011(2) -0.004(2) C28 0.041(2) 0.051(3) 0.049(3) 0.004(2) 0.004(2) 0.001(2) C29 0.046(3) 0.073(4) 0.081(4) 0.024(3) 0.020(3) 0.014(3) C30 0.068(4) 0.075(4) 0.140(7) 0.020(4) 0.056(4) 0.020(3) C31 0.059(4) 0.137(7) 0.083(5) 0.026(5) -0.003(3) 0.026(4) C32 0.061(4) 0.085(5) 0.141(7) 0.055(5) 0.032(4) 0.028(3) C33 0.050(3) 0.047(3) 0.104(5) -0.003(3) 0.018(3) -0.009(2) C34 0.055(4) 0.061(4) 0.206(10) 0.005(5) 0.032(5) -0.014(3) C35 0.083(4) 0.053(3) 0.111(6) -0.022(3) 0.012(4) -0.012(3) C36 0.090(5) 0.054(3) 0.112(6) 0.010(3) 0.048(4) -0.011(3) C37 0.043(2) 0.048(3) 0.040(2) 0.004(2) 0.0015(19) -0.001(2) C38 0.044(2) 0.046(2) 0.040(2) 0.0015(19) 0.0014(19) -0.001(2) C39 0.057(3) 0.059(3) 0.042(3) -0.001(2) 0.001(2) 0.010(2) C40 0.065(3) 0.070(4) 0.041(3) -0.011(2) 0.003(2) 0.006(3) C41 0.046(3) 0.069(3) 0.037(2) 0.006(2) 0.001(2) 0.002(2) C42 0.041(2) 0.053(3) 0.045(3) 0.005(2) 0.002(2) 0.001(2) C43 0.040(2) 0.048(3) 0.040(2) 0.0035(19) 0.0008(19) -0.0026(19) C44 0.041(2) 0.048(3) 0.040(2) 0.000(2) -0.0007(19) 0.0020(19) C45 0.058(3) 0.056(3) 0.052(3) 0.004(2) 0.008(2) 0.002(2) C46 0.078(4) 0.074(4) 0.044(3) -0.004(3) 0.010(3) 0.009(3) C47 0.071(4) 0.064(3) 0.047(3) -0.013(3) -0.001(3) 0.005(3) C48 0.056(3) 0.055(3) 0.063(3) -0.006(3) -0.002(3) -0.007(2) C49 0.040(2) 0.047(2) 0.043(2) 0.003(2) 0.0045(19) -0.0012(19) C50 0.046(2) 0.045(2) 0.045(3) 0.007(2) 0.008(2) 0.001(2) C51 0.063(3) 0.050(3) 0.051(3) 0.003(2) -0.001(2) 0.001(2) C52 0.079(4) 0.043(3) 0.069(4) 0.000(2) 0.008(3) 0.000(3) C53 0.067(3) 0.050(3) 0.061(3) 0.013(2) 0.008(3) 0.014(3) C54 0.047(3) 0.058(3) 0.055(3) 0.014(2) 0.005(2) 0.005(2) P1 0.0693(18) 0.078(2) 0.0661(17) -0.0002(16) 0.0098(13) 0.0087(16) F1 0.140(6) 0.158(7) 0.116(5) 0.003(4) 0.064(4) -0.003(5) F2 0.123(5) 0.086(4) 0.153(6) 0.006(4) 0.025(4) 0.025(4) F3 0.112(5) 0.130(6) 0.100(5) -0.001(4) -0.012(4) -0.006(4) F4 0.112(5) 0.130(6) 0.100(5) -0.001(4) -0.012(4) -0.006(4) F5 0.123(5) 0.086(4) 0.153(6) 0.006(4) 0.025(4) 0.025(4) F6 0.140(6) 0.158(7) 0.116(5) 0.003(4) 0.064(4) -0.003(5) P1A 0.0693(18) 0.078(2) 0.0661(17) -0.0002(16) 0.0098(13) 0.0087(16) F1A 0.119(8) 0.111(8) 0.108(8) 0.023(6) 0.011(6) -0.002(6) F2A 0.071(6) 0.112(8) 0.104(8) 0.006(6) 0.013(5) 0.003(5) F3A 0.136(9) 0.146(10) 0.119(9) -0.028(6) 0.042(6) 0.003(6) F4A 0.136(9) 0.146(10) 0.119(9) -0.028(6) 0.042(6) 0.003(6) F5A 0.071(6) 0.112(8) 0.104(8) 0.006(6) 0.013(5) 0.003(5) F6A 0.119(8) 0.111(8) 0.108(8) 0.023(6) 0.011(6) -0.002(6) P1B 0.066(5) 0.076(6) 0.054(5) 0.005(4) 0.016(4) 0.011(5) F1B 0.116(8) 0.128(9) 0.094(8) -0.002(6) 0.036(6) 0.025(6) F2B 0.092(7) 0.091(7) 0.095(7) 0.022(6) 0.009(5) -0.014(5) F3B 0.114(7) 0.088(7) 0.077(7) 0.019(5) 0.016(5) 0.002(5) F4B 0.114(7) 0.088(7) 0.077(7) 0.019(5) 0.016(5) 0.002(5) F5B 0.092(7) 0.091(7) 0.095(7) 0.022(6) 0.009(5) -0.014(5) F6B 0.116(8) 0.128(9) 0.094(8) -0.002(6) 0.036(6) 0.025(6) P2 0.0638(8) 0.0478(7) 0.0791(10) 0.0041(7) 0.0143(7) 0.0029(6) F7 0.104(3) 0.115(4) 0.153(5) -0.046(3) -0.029(3) -0.020(3) F8 0.071(2) 0.0624(19) 0.083(2) 0.0176(17) 0.0075(17) 0.0085(16) F9 0.105(3) 0.095(3) 0.228(6) 0.067(4) 0.097(4) 0.034(3) F10 0.072(2) 0.074(2) 0.084(2) 0.0042(18) 0.0199(18) 0.0114(17) F11 0.104(3) 0.050(2) 0.200(5) 0.030(3) 0.067(3) 0.0167(19) F12 0.149(4) 0.083(3) 0.064(2) -0.0063(19) 0.005(2) 0.031(3) O1 0.179(10) 0.135(8) 0.074(6) 0.010(6) 0.033(6) 0.017(8) C100 0.205(13) 0.156(11) 0.081(8) 0.021(8) 0.049(9) 0.009(10) C101 0.223(15) 0.174(13) 0.092(10) 0.028(10) 0.049(11) -0.002(12) C102 0.171(11) 0.123(9) 0.082(8) 0.016(7) 0.035(8) -0.004(9) C103 0.172(13) 0.125(11) 0.087(9) 0.007(8) 0.035(9) -0.009(10) O2 0.29(2) 0.30(2) 0.120(11) 0.000(14) 0.025(13) -0.100(18) C110 0.29(2) 0.30(3) 0.099(11) 0.012(15) 0.029(13) -0.095(19) C111 0.29(2) 0.29(3) 0.082(11) 0.013(16) 0.032(14) -0.10(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 N3 2.045(4) . Y Ru1 N4 2.051(4) . Y Ru1 N8 2.064(4) . Y Ru1 N1 2.067(4) . Y Ru1 N2 2.072(4) . Y Ru1 N5 2.101(4) . Y N1 C5 1.349(6) . n N1 C1 1.360(6) . n N2 C10 1.343(6) . n N2 C6 1.354(6) . n N3 C23 1.345(6) . n N3 C19 1.354(6) . n N4 C28 1.341(6) . n N4 C24 1.355(6) . n N5 C37 1.350(6) . n N5 C43 1.352(5) . n N6 C49 1.330(6) . n N6 C37 1.332(6) . n N7 C43 1.321(6) . n N7 C49 1.338(6) . n N8 C42 1.341(6) . n N8 C38 1.345(6) . n N9 C48 1.330(7) . n N9 C44 1.337(6) . n N10 C50 1.336(6) . n N10 C54 1.340(6) . n C1 C2 1.379(7) . n C1 C6 1.480(6) . n C2 C3 1.396(7) . n C2 H2 0.9500 . n C3 C4 1.389(7) . n C3 C11 1.523(8) . n C4 C5 1.352(7) . n C4 H4 0.9500 . n C5 H5 0.9500 . n C6 C7 1.376(6) . n C7 C8 1.395(7) . n C7 H7 0.9500 . n C8 C9 1.389(7) . n C8 C15 1.514(7) . n C9 C10 1.375(7) . n C9 H9 0.9500 . n C10 H10 0.9500 . n C11 C14A 1.488(9) . n C11 C12A 1.500(9) . n C11 C13B 1.520(13) . n C11 C14B 1.521(13) . n C11 C13A 1.593(9) . n C11 C12B 1.613(14) . n C12A H12A 0.9800 . n C12A H12B 0.9800 . n C12A H12C 0.9800 . n C13A H13A 0.9800 . n C13A H13B 0.9800 . n C13A H13C 0.9800 . n C14A H14A 0.9800 . n C14A H14B 0.9800 . n C14A H14C 0.9800 . n C12B H12D 0.9800 . n C12B H12E 0.9800 . n C12B H12F 0.9800 . n C13B H13D 0.9800 . n C13B H13E 0.9800 . n C13B H13F 0.9800 . n C14B H14D 0.9800 . n C14B H14E 0.9800 . n C14B H14F 0.9800 . n C15 C17A 1.521(10) . n C15 C17B 1.524(10) . n C15 C18B 1.539(11) . n C15 C18A 1.539(11) . n C15 C16A 1.544(11) . n C15 C16B 1.549(10) . n C16A H16A 0.9800 . n C16A H16B 0.9800 . n C16A H16C 0.9800 . n C17A H17A 0.9800 . n C17A H17B 0.9800 . n C17A H17C 0.9800 . n C18A H18A 0.9800 . n C18A H18B 0.9800 . n C18A H18C 0.9800 . n C16B H16D 0.9800 . n C16B H16E 0.9800 . n C16B H16F 0.9800 . n C17B H17D 0.9800 . n C17B H17E 0.9800 . n C17B H17F 0.9800 . n C18B H18D 0.9800 . n C18B H18E 0.9800 . n C18B H18F 0.9800 . n C19 C20 1.382(6) . n C19 C24 1.488(6) . n C20 C21 1.394(6) . n C20 H20 0.9500 . n C21 C22 1.393(7) . n C21 C29 1.524(7) . n C22 C23 1.365(6) . n C22 H22 0.9500 . n C23 H23 0.9500 . n C24 C25 1.380(6) . n C25 C26 1.398(6) . n C25 H25 0.9500 . n C26 C27 1.391(7) . n C26 C33 1.529(7) . n C27 C28 1.371(7) . n C27 H27 0.9500 . n C28 H28 0.9500 . n C29 C32 1.517(8) . n C29 C30 1.527(8) . n C29 C31 1.538(10) . n C30 H30A 0.9800 . n C30 H30B 0.9800 . n C30 H30C 0.9800 . n C31 H31A 0.9800 . n C31 H31B 0.9800 . n C31 H31C 0.9800 . n C32 H32A 0.9800 . n C32 H32B 0.9800 . n C32 H32C 0.9800 . n C33 C35 1.508(8) . n C33 C36 1.541(9) . n C33 C34 1.541(8) . n C34 H34A 0.9800 . n C34 H34B 0.9800 . n C34 H34C 0.9800 . n C35 H35A 0.9800 . n C35 H35B 0.9800 . n C35 H35C 0.9800 . n C36 H36A 0.9800 . n C36 H36B 0.9800 . n C36 H36C 0.9800 . n C37 C38 1.470(6) . n C38 C39 1.376(7) . n C39 C40 1.387(7) . n C39 H39 0.9500 . n C40 C41 1.367(7) . n C40 H40 0.9500 . n C41 C42 1.378(7) . n C41 H41 0.9500 . n C42 H42 0.9500 . n C43 C44 1.492(6) . n C44 C45 1.368(7) . n C45 C46 1.389(8) . n C45 H45 0.9500 . n C46 C47 1.367(8) . n C46 H46 0.9500 . n C47 C48 1.373(8) . n C47 H47 0.9500 . n C48 H48 0.9500 . n C49 C50 1.484(6) . n C50 C51 1.380(7) . n C51 C52 1.385(7) . n C51 H51 0.9500 . n C52 C53 1.371(8) . n C52 H52 0.9500 . n C53 C54 1.361(7) . n C53 H53 0.9500 . n C54 H54 0.9500 . n P1 F4 1.552(7) . n P1 F1 1.560(8) . n P1 F2 1.571(7) . n P1 F5 1.585(7) . n P1 F6 1.591(8) . n P1 F3 1.610(8) . n P1B F4B 1.559(12) . n P1B F1B 1.569(12) . n P1B F6B 1.577(12) . n P1B F3B 1.578(12) . n P1B F2B 1.582(12) . n P1B F5B 1.601(12) . n P2 F12 1.574(4) . n P2 F7 1.577(4) . n P2 F10 1.581(4) . n P2 F9 1.582(4) . n P2 F11 1.592(4) . n P2 F8 1.599(3) . n O1 C100 1.402(10) . n O1 C102 1.407(10) . n C100 C101 1.472(11) . n C100 H10A 0.9900 . n C100 H10B 0.9900 . n C101 H10C 0.9800 . n C101 H10D 0.9800 . n C101 H10E 0.9800 . n C102 C103 1.481(10) . n C102 H10K 0.9900 . n C102 H10L 0.9900 . n C103 H10H 0.9800 . n C103 H10I 0.9800 . n C103 H10J 0.9800 . n O2 C110 1.405(11) . n O2 H2A 0.8400 . n C110 C111 1.464(11) . n C110 H11A 0.9900 . n C110 H11B 0.9900 . n C111 H11C 0.9800 . n C111 H11D 0.9800 . n C111 H11E 0.9800 . n 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 N3 Ru1 N4 78.67(14) . . Y N3 Ru1 N8 94.62(14) . . Y N4 Ru1 N8 90.44(14) . . Y N3 Ru1 N1 84.02(14) . . Y N4 Ru1 N1 94.27(15) . . Y N8 Ru1 N1 174.74(14) . . Y N3 Ru1 N2 96.22(14) . . Y N4 Ru1 N2 171.34(15) . . Y N8 Ru1 N2 96.98(14) . . Y N1 Ru1 N2 78.15(15) . . Y N3 Ru1 N5 173.18(15) . . Y N4 Ru1 N5 100.99(14) . . Y N8 Ru1 N5 78.57(14) . . Y N1 Ru1 N5 102.78(14) . . Y N2 Ru1 N5 84.92(14) . . Y C5 N1 C1 117.0(4) . . n C5 N1 Ru1 126.1(3) . . n C1 N1 Ru1 116.0(3) . . n C10 N2 C6 117.4(4) . . n C10 N2 Ru1 126.4(3) . . n C6 N2 Ru1 116.1(3) . . n C23 N3 C19 118.2(4) . . n C23 N3 Ru1 125.4(3) . . n C19 N3 Ru1 116.5(3) . . n C28 N4 C24 118.2(4) . . n C28 N4 Ru1 125.7(3) . . n C24 N4 Ru1 115.9(3) . . n C37 N5 C43 114.4(4) . . n C37 N5 Ru1 112.6(3) . . n C43 N5 Ru1 131.7(3) . . n C49 N6 C37 115.5(4) . . n C43 N7 C49 116.1(4) . . n C42 N8 C38 118.6(4) . . n C42 N8 Ru1 126.0(3) . . n C38 N8 Ru1 115.2(3) . . n C48 N9 C44 116.5(5) . . n C50 N10 C54 116.1(4) . . n N1 C1 C2 121.7(4) . . n N1 C1 C6 114.4(4) . . n C2 C1 C6 123.9(4) . . n C1 C2 C3 121.0(5) . . n C1 C2 H2 119.5 . . n C3 C2 H2 119.5 . . n C4 C3 C2 115.7(5) . . n C4 C3 C11 121.7(5) . . n C2 C3 C11 122.6(5) . . n C5 C4 C3 121.2(5) . . n C5 C4 H4 119.4 . . n C3 C4 H4 119.4 . . n N1 C5 C4 123.3(5) . . n N1 C5 H5 118.3 . . n C4 C5 H5 118.3 . . n N2 C6 C7 121.7(4) . . n N2 C6 C1 114.7(4) . . n C7 C6 C1 123.5(4) . . n C6 C7 C8 121.2(4) . . n C6 C7 H7 119.4 . . n C8 C7 H7 119.4 . . n C9 C8 C7 116.0(4) . . n C9 C8 C15 122.0(4) . . n C7 C8 C15 122.0(4) . . n C10 C9 C8 120.4(4) . . n C10 C9 H9 119.8 . . n C8 C9 H9 119.8 . . n N2 C10 C9 123.1(4) . . n N2 C10 H10 118.4 . . n C9 C10 H10 118.4 . . n C14A C11 C12A 115.2(7) . . n C13B C11 C14B 111.2(11) . . n C14A C11 C3 112.4(5) . . n C12A C11 C3 108.0(6) . . n C13B C11 C3 112.3(13) . . n C14B C11 C3 118.6(12) . . n C14A C11 C13A 106.8(6) . . n C12A C11 C13A 106.8(6) . . n C3 C11 C13A 107.3(6) . . n C13B C11 C12B 104.3(11) . . n C14B C11 C12B 104.6(10) . . n C3 C11 C12B 104.3(11) . . n C13A C11 C12B 147.5(11) . . n C11 C12A H12A 109.5 . . n C11 C12A H12B 109.5 . . n C11 C12A H12C 109.5 . . n C11 C13A H13A 109.5 . . n C11 C13A H13B 109.5 . . n C11 C13A H13C 109.5 . . n C11 C14A H14A 109.5 . . n C11 C14A H14B 109.5 . . n C11 C14A H14C 109.5 . . n C11 C12B H12D 109.5 . . n C11 C12B H12E 109.5 . . n H12D C12B H12E 109.5 . . n C11 C12B H12F 109.5 . . n H12D C12B H12F 109.5 . . n H12E C12B H12F 109.5 . . n C11 C13B H13D 109.5 . . n C11 C13B H13E 109.5 . . n H13D C13B H13E 109.5 . . n C11 C13B H13F 109.5 . . n H13D C13B H13F 109.5 . . n H13E C13B H13F 109.5 . . n C11 C14B H14D 109.5 . . n C11 C14B H14E 109.5 . . n H14D C14B H14E 109.5 . . n C11 C14B H14F 109.5 . . n H14D C14B H14F 109.5 . . n H14E C14B H14F 109.5 . . n C8 C15 C17A 114.5(8) . . n C8 C15 C17B 107.8(7) . . n C8 C15 C18B 115.0(8) . . n C17B C15 C18B 109.2(8) . . n C8 C15 C18A 107.2(8) . . n C17A C15 C18A 108.8(8) . . n C8 C15 C16A 108.4(8) . . n C17A C15 C16A 109.9(8) . . n C18A C15 C16A 107.8(8) . . n C8 C15 C16B 107.1(7) . . n C17B C15 C16B 109.3(7) . . n C18B C15 C16B 108.3(8) . . n C15 C16A H16A 109.5 . . n C15 C16A H16B 109.5 . . n C15 C16A H16C 109.5 . . n C15 C17A H17A 109.5 . . n C15 C17A H17B 109.5 . . n C15 C17A H17C 109.5 . . n C15 C18A H18A 109.5 . . n C15 C18A H18B 109.5 . . n C15 C18A H18C 109.5 . . n C15 C16B H16D 109.5 . . n C15 C16B H16E 109.5 . . n H16D C16B H16E 109.5 . . n C15 C16B H16F 109.5 . . n H16D C16B H16F 109.5 . . n H16E C16B H16F 109.5 . . n C15 C17B H17D 109.5 . . n C15 C17B H17E 109.5 . . n H17D C17B H17E 109.5 . . n C15 C17B H17F 109.5 . . n H17D C17B H17F 109.5 . . n H17E C17B H17F 109.5 . . n C15 C18B H18D 109.5 . . n C15 C18B H18E 109.5 . . n H18D C18B H18E 109.5 . . n C15 C18B H18F 109.5 . . n H18D C18B H18F 109.5 . . n H18E C18B H18F 109.5 . . n N3 C19 C20 121.3(4) . . n N3 C19 C24 114.0(4) . . n C20 C19 C24 124.7(4) . . n C19 C20 C21 120.8(4) . . n C19 C20 H20 119.6 . . n C21 C20 H20 119.6 . . n C22 C21 C20 116.4(4) . . n C22 C21 C29 120.0(4) . . n C20 C21 C29 123.6(5) . . n C23 C22 C21 120.5(4) . . n C23 C22 H22 119.7 . . n C21 C22 H22 119.7 . . n N3 C23 C22 122.7(4) . . n N3 C23 H23 118.6 . . n C22 C23 H23 118.6 . . n N4 C24 C25 121.5(4) . . n N4 C24 C19 114.3(4) . . n C25 C24 C19 124.2(4) . . n C24 C25 C26 120.7(4) . . n C24 C25 H25 119.6 . . n C26 C25 H25 119.6 . . n C27 C26 C25 116.2(4) . . n C27 C26 C33 123.7(4) . . n C25 C26 C33 120.2(4) . . n C28 C27 C26 120.8(4) . . n C28 C27 H27 119.6 . . n C26 C27 H27 119.6 . . n N4 C28 C27 122.4(4) . . n N4 C28 H28 118.8 . . n C27 C28 H28 118.8 . . n C32 C29 C21 111.8(5) . . n C32 C29 C30 108.7(6) . . n C21 C29 C30 109.4(5) . . n C32 C29 C31 110.6(6) . . n C21 C29 C31 107.8(5) . . n C30 C29 C31 108.5(5) . . n C29 C30 H30A 109.5 . . n C29 C30 H30B 109.5 . . n H30A C30 H30B 109.5 . . n C29 C30 H30C 109.5 . . n H30A C30 H30C 109.5 . . n H30B C30 H30C 109.5 . . n C29 C31 H31A 109.5 . . n C29 C31 H31B 109.5 . . n H31A C31 H31B 109.5 . . n C29 C31 H31C 109.5 . . n H31A C31 H31C 109.5 . . n H31B C31 H31C 109.5 . . n C29 C32 H32A 109.5 . . n C29 C32 H32B 109.5 . . n H32A C32 H32B 109.5 . . n C29 C32 H32C 109.5 . . n H32A C32 H32C 109.5 . . n H32B C32 H32C 109.5 . . n C35 C33 C26 110.0(5) . . n C35 C33 C36 109.1(5) . . n C26 C33 C36 109.1(5) . . n C35 C33 C34 111.3(5) . . n C26 C33 C34 110.5(5) . . n C36 C33 C34 106.8(6) . . n C33 C34 H34A 109.5 . . n C33 C34 H34B 109.5 . . n H34A C34 H34B 109.5 . . n C33 C34 H34C 109.5 . . n H34A C34 H34C 109.5 . . n H34B C34 H34C 109.5 . . n C33 C35 H35A 109.5 . . n C33 C35 H35B 109.5 . . n H35A C35 H35B 109.5 . . n C33 C35 H35C 109.5 . . n H35A C35 H35C 109.5 . . n H35B C35 H35C 109.5 . . n C33 C36 H36A 109.5 . . n C33 C36 H36B 109.5 . . n H36A C36 H36B 109.5 . . n C33 C36 H36C 109.5 . . n H36A C36 H36C 109.5 . . n H36B C36 H36C 109.5 . . n N6 C37 N5 124.9(4) . . n N6 C37 C38 118.7(4) . . n N5 C37 C38 116.4(4) . . n N8 C38 C39 122.3(4) . . n N8 C38 C37 114.8(4) . . n C39 C38 C37 122.8(4) . . n C38 C39 C40 118.5(5) . . n C38 C39 H39 120.8 . . n C40 C39 H39 120.8 . . n C41 C40 C39 119.1(5) . . n C41 C40 H40 120.5 . . n C39 C40 H40 120.5 . . n C40 C41 C42 119.7(4) . . n C40 C41 H41 120.1 . . n C42 C41 H41 120.1 . . n N8 C42 C41 121.6(4) . . n N8 C42 H42 119.2 . . n C41 C42 H42 119.2 . . n N7 C43 N5 124.5(4) . . n N7 C43 C44 115.7(4) . . n N5 C43 C44 119.8(4) . . n N9 C44 C45 124.3(5) . . n N9 C44 C43 114.6(4) . . n C45 C44 C43 121.0(4) . . n C44 C45 C46 118.0(5) . . n C44 C45 H45 121.0 . . n C46 C45 H45 121.0 . . n C47 C46 C45 118.5(5) . . n C47 C46 H46 120.8 . . n C45 C46 H46 120.8 . . n C46 C47 C48 119.3(5) . . n C46 C47 H47 120.4 . . n C48 C47 H47 120.4 . . n N9 C48 C47 123.4(5) . . n N9 C48 H48 118.3 . . n C47 C48 H48 118.3 . . n N6 C49 N7 124.5(4) . . n N6 C49 C50 116.7(4) . . n N7 C49 C50 118.8(4) . . n N10 C50 C51 123.5(4) . . n N10 C50 C49 116.9(4) . . n C51 C50 C49 119.7(4) . . n C50 C51 C52 118.5(5) . . n C50 C51 H51 120.7 . . n C52 C51 H51 120.7 . . n C53 C52 C51 118.6(5) . . n C53 C52 H52 120.7 . . n C51 C52 H52 120.7 . . n C54 C53 C52 118.6(5) . . n C54 C53 H53 120.7 . . n C52 C53 H53 120.7 . . n N10 C54 C53 124.5(5) . . n N10 C54 H54 117.7 . . n C53 C54 H54 117.7 . . n F4 P1 F1 96.0(5) . . n F4 P1 F2 92.7(5) . . n F1 P1 F2 89.2(5) . . n F4 P1 F5 90.6(5) . . n F1 P1 F5 90.6(5) . . n F2 P1 F5 176.7(6) . . n F4 P1 F6 90.3(5) . . n F1 P1 F6 173.6(6) . . n F2 P1 F6 89.3(5) . . n F5 P1 F6 90.6(5) . . n F4 P1 F3 175.4(6) . . n F1 P1 F3 88.1(5) . . n F2 P1 F3 89.5(5) . . n F5 P1 F3 87.2(5) . . n F6 P1 F3 85.7(5) . . n F4B P1B F1B 94.8(11) . . n F4B P1B F6B 90.1(11) . . n F1B P1B F6B 173.2(12) . . n F4B P1B F3B 175.7(12) . . n F1B P1B F3B 89.5(11) . . n F6B P1B F3B 85.6(11) . . n F4B P1B F2B 90.2(10) . . n F1B P1B F2B 85.4(11) . . n F6B P1B F2B 89.9(11) . . n F3B P1B F2B 89.5(10) . . n F4B P1B F5B 89.7(10) . . n F1B P1B F5B 92.5(12) . . n F6B P1B F5B 92.2(11) . . n F3B P1B F5B 90.7(11) . . n F2B P1B F5B 177.9(12) . . n F12 P2 F7 177.5(3) . . n F12 P2 F10 89.5(2) . . n F7 P2 F10 89.3(3) . . n F12 P2 F9 91.2(3) . . n F7 P2 F9 90.0(3) . . n F10 P2 F9 179.2(3) . . n F12 P2 F11 89.8(3) . . n F7 P2 F11 92.4(3) . . n F10 P2 F11 90.0(2) . . n F9 P2 F11 89.6(2) . . n F12 P2 F8 89.1(2) . . n F7 P2 F8 88.7(2) . . n F10 P2 F8 90.71(19) . . n F9 P2 F8 89.7(2) . . n F11 P2 F8 178.7(3) . . n C100 O1 C102 115.6(16) . . n O1 C100 C101 138(2) . . n O1 C100 H10A 102.5 . . n C101 C100 H10A 102.5 . . n O1 C100 H10B 102.5 . . n C101 C100 H10B 102.5 . . n H10A C100 H10B 104.9 . . n O1 C102 C103 110.3(15) . . n O1 C102 H10K 109.6 . . n C103 C102 H10K 109.6 . . n O1 C102 H10L 109.6 . . n C103 C102 H10L 109.6 . . n H10K C102 H10L 108.1 . . n C110 O2 H2A 109.5 . . n O2 C110 C111 133(3) . . n O2 C110 H11A 103.9 . . n C111 C110 H11A 103.9 . . n O2 C110 H11B 103.9 . . n C111 C110 H11B 104.0 . . n H11A C110 H11B 105.4 . . n C110 C111 H11C 109.5 . . n C110 C111 H11D 109.5 . . n H11C C111 H11D 109.5 . . n C110 C111 H11E 109.5 . . n H11C C111 H11E 109.5 . . n H11D C111 H11E 109.5 . . n 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 N3 Ru1 N1 C5 78.4(4) . . . . n N4 Ru1 N1 C5 0.2(4) . . . . n N2 Ru1 N1 C5 176.0(4) . . . . n N5 Ru1 N1 C5 -102.0(4) . . . . n N3 Ru1 N1 C1 -90.5(3) . . . . n N4 Ru1 N1 C1 -168.6(3) . . . . n N2 Ru1 N1 C1 7.2(3) . . . . n N5 Ru1 N1 C1 89.1(3) . . . . n N3 Ru1 N2 C10 -103.1(4) . . . . n N8 Ru1 N2 C10 -7.7(4) . . . . n N1 Ru1 N2 C10 174.4(4) . . . . n N5 Ru1 N2 C10 70.1(4) . . . . n N3 Ru1 N2 C6 78.6(3) . . . . n N8 Ru1 N2 C6 174.1(3) . . . . n N1 Ru1 N2 C6 -3.9(3) . . . . n N5 Ru1 N2 C6 -108.2(3) . . . . n N4 Ru1 N3 C23 -175.5(4) . . . . n N8 Ru1 N3 C23 -85.9(4) . . . . n N1 Ru1 N3 C23 89.0(4) . . . . n N2 Ru1 N3 C23 11.6(4) . . . . n N4 Ru1 N3 C19 5.7(3) . . . . n N8 Ru1 N3 C19 95.2(3) . . . . n N1 Ru1 N3 C19 -89.9(3) . . . . n N2 Ru1 N3 C19 -167.2(3) . . . . n N3 Ru1 N4 C28 177.7(4) . . . . n N8 Ru1 N4 C28 83.1(4) . . . . n N1 Ru1 N4 C28 -99.3(4) . . . . n N5 Ru1 N4 C28 4.6(4) . . . . n N3 Ru1 N4 C24 -8.0(3) . . . . n N8 Ru1 N4 C24 -102.6(3) . . . . n N1 Ru1 N4 C24 75.0(3) . . . . n N5 Ru1 N4 C24 179.0(3) . . . . n N4 Ru1 N5 C37 101.9(3) . . . . n N8 Ru1 N5 C37 13.7(3) . . . . n N1 Ru1 N5 C37 -161.1(3) . . . . n N2 Ru1 N5 C37 -84.5(3) . . . . n N4 Ru1 N5 C43 -91.8(4) . . . . n N8 Ru1 N5 C43 180.0(4) . . . . n N1 Ru1 N5 C43 5.2(4) . . . . n N2 Ru1 N5 C43 81.8(4) . . . . n N3 Ru1 N8 C42 -7.7(4) . . . . n N4 Ru1 N8 C42 71.0(4) . . . . n N2 Ru1 N8 C42 -104.5(4) . . . . n N5 Ru1 N8 C42 172.1(4) . . . . n N3 Ru1 N8 C38 168.4(3) . . . . n N4 Ru1 N8 C38 -113.0(3) . . . . n N2 Ru1 N8 C38 71.5(3) . . . . n N5 Ru1 N8 C38 -11.8(3) . . . . n C5 N1 C1 C2 -0.1(7) . . . . n Ru1 N1 C1 C2 169.8(4) . . . . n C5 N1 C1 C6 -179.0(4) . . . . n Ru1 N1 C1 C6 -9.1(5) . . . . n N1 C1 C2 C3 -1.6(8) . . . . n C6 C1 C2 C3 177.2(5) . . . . n C1 C2 C3 C4 1.9(8) . . . . n C1 C2 C3 C11 -178.2(5) . . . . n C2 C3 C4 C5 -0.7(8) . . . . n C11 C3 C4 C5 179.4(6) . . . . n C1 N1 C5 C4 1.3(7) . . . . n Ru1 N1 C5 C4 -167.4(4) . . . . n C3 C4 C5 N1 -0.9(8) . . . . n C10 N2 C6 C7 2.4(6) . . . . n Ru1 N2 C6 C7 -179.2(3) . . . . n C10 N2 C6 C1 -178.1(4) . . . . n Ru1 N2 C6 C1 0.4(5) . . . . n N1 C1 C6 N2 5.7(6) . . . . y C2 C1 C6 N2 -173.2(4) . . . . n N1 C1 C6 C7 -174.8(4) . . . . n C2 C1 C6 C7 6.4(7) . . . . n N2 C6 C7 C8 -0.2(7) . . . . n C1 C6 C7 C8 -179.7(4) . . . . n C6 C7 C8 C9 -2.7(7) . . . . n C6 C7 C8 C15 178.0(4) . . . . n C7 C8 C9 C10 3.3(7) . . . . n C15 C8 C9 C10 -177.4(5) . . . . n C6 N2 C10 C9 -1.7(7) . . . . n Ru1 N2 C10 C9 -180.0(3) . . . . n C8 C9 C10 N2 -1.2(7) . . . . n C4 C3 C11 C14A -168.7(7) . . . . n C2 C3 C11 C14A 11.4(10) . . . . n C4 C3 C11 C12A 63.1(8) . . . . n C2 C3 C11 C12A -116.7(7) . . . . n C4 C3 C11 C13B -111.8(13) . . . . n C2 C3 C11 C13B 68.3(14) . . . . n C4 C3 C11 C14B 20.1(14) . . . . n C2 C3 C11 C14B -159.8(13) . . . . n C4 C3 C11 C13A -51.6(8) . . . . n C2 C3 C11 C13A 128.5(6) . . . . n C4 C3 C11 C12B 135.9(11) . . . . n C2 C3 C11 C12B -44.0(12) . . . . n C9 C8 C15 C17A 19.6(11) . . . . n C7 C8 C15 C17A -161.1(10) . . . . n C9 C8 C15 C17B -67.4(10) . . . . n C7 C8 C15 C17B 111.9(10) . . . . n C9 C8 C15 C18B 170.6(9) . . . . n C7 C8 C15 C18B -10.1(10) . . . . n C9 C8 C15 C18A -101.2(10) . . . . n C7 C8 C15 C18A 78.1(10) . . . . n C9 C8 C15 C16A 142.7(9) . . . . n C7 C8 C15 C16A -38.0(10) . . . . n C9 C8 C15 C16B 50.2(9) . . . . n C7 C8 C15 C16B -130.5(9) . . . . n C23 N3 C19 C20 0.4(7) . . . . n Ru1 N3 C19 C20 179.3(4) . . . . n C23 N3 C19 C24 178.3(4) . . . . n Ru1 N3 C19 C24 -2.8(5) . . . . n N3 C19 C20 C21 -0.1(7) . . . . n C24 C19 C20 C21 -177.8(5) . . . . n C19 C20 C21 C22 -0.2(8) . . . . n C19 C20 C21 C29 178.7(5) . . . . n C20 C21 C22 C23 0.2(8) . . . . n C29 C21 C22 C23 -178.8(5) . . . . n C19 N3 C23 C22 -0.4(7) . . . . n Ru1 N3 C23 C22 -179.2(4) . . . . n C21 C22 C23 N3 0.1(8) . . . . n C28 N4 C24 C25 4.1(7) . . . . n Ru1 N4 C24 C25 -170.6(4) . . . . n C28 N4 C24 C19 -176.4(4) . . . . n Ru1 N4 C24 C19 8.8(5) . . . . n N3 C19 C24 N4 -3.9(6) . . . . y C20 C19 C24 N4 173.9(4) . . . . n N3 C19 C24 C25 175.5(4) . . . . n C20 C19 C24 C25 -6.7(8) . . . . n N4 C24 C25 C26 -2.9(7) . . . . n C19 C24 C25 C26 177.7(4) . . . . n C24 C25 C26 C27 0.0(7) . . . . n C24 C25 C26 C33 -179.8(5) . . . . n C25 C26 C27 C28 1.5(7) . . . . n C33 C26 C27 C28 -178.7(5) . . . . n C24 N4 C28 C27 -2.6(7) . . . . n Ru1 N4 C28 C27 171.7(4) . . . . n C26 C27 C28 N4 -0.3(8) . . . . n C22 C21 C29 C32 -177.7(6) . . . . n C20 C21 C29 C32 3.4(9) . . . . n C22 C21 C29 C30 -57.3(7) . . . . n C20 C21 C29 C30 123.8(6) . . . . n C22 C21 C29 C31 60.5(7) . . . . n C20 C21 C29 C31 -118.4(6) . . . . n C27 C26 C33 C35 120.4(6) . . . . n C25 C26 C33 C35 -59.8(7) . . . . n C27 C26 C33 C36 -119.9(6) . . . . n C25 C26 C33 C36 59.9(7) . . . . n C27 C26 C33 C34 -2.8(9) . . . . n C25 C26 C33 C34 177.0(6) . . . . n C49 N6 C37 N5 -1.5(7) . . . . n C49 N6 C37 C38 179.6(4) . . . . n C43 N5 C37 N6 -1.6(7) . . . . n Ru1 N5 C37 N6 167.2(4) . . . . n C43 N5 C37 C38 177.4(4) . . . . n Ru1 N5 C37 C38 -13.9(5) . . . . n C42 N8 C38 C39 4.2(7) . . . . n Ru1 N8 C38 C39 -172.1(4) . . . . n C42 N8 C38 C37 -175.6(4) . . . . n Ru1 N8 C38 C37 8.1(5) . . . . n N6 C37 C38 N8 -176.8(4) . . . . y N5 C37 C38 N8 4.2(6) . . . . y N6 C37 C38 C39 3.4(7) . . . . n N5 C37 C38 C39 -175.6(5) . . . . n N8 C38 C39 C40 -4.0(8) . . . . n C37 C38 C39 C40 175.8(5) . . . . n C38 C39 C40 C41 0.5(8) . . . . n C39 C40 C41 C42 2.6(8) . . . . n C38 N8 C42 C41 -0.9(7) . . . . n Ru1 N8 C42 C41 175.0(4) . . . . n C40 C41 C42 N8 -2.5(8) . . . . n C49 N7 C43 N5 -3.0(7) . . . . n C49 N7 C43 C44 175.9(4) . . . . n C37 N5 C43 N7 3.9(7) . . . . n Ru1 N5 C43 N7 -162.1(3) . . . . n C37 N5 C43 C44 -174.9(4) . . . . n Ru1 N5 C43 C44 19.0(6) . . . . n C48 N9 C44 C45 -2.4(7) . . . . n C48 N9 C44 C43 173.5(4) . . . . n N7 C43 C44 N9 -112.6(5) . . . . y N5 C43 C44 N9 66.4(6) . . . . y N7 C43 C44 C45 63.4(6) . . . . n N5 C43 C44 C45 -117.6(5) . . . . n N9 C44 C45 C46 0.5(8) . . . . n C43 C44 C45 C46 -175.1(5) . . . . n C44 C45 C46 C47 1.3(8) . . . . n C45 C46 C47 C48 -1.1(8) . . . . n C44 N9 C48 C47 2.6(8) . . . . n C46 C47 C48 N9 -1.0(9) . . . . n C37 N6 C49 N7 2.6(7) . . . . n C37 N6 C49 C50 -176.2(4) . . . . n C43 N7 C49 N6 -0.5(7) . . . . n C43 N7 C49 C50 178.2(4) . . . . n C54 N10 C50 C51 -1.6(7) . . . . n C54 N10 C50 C49 179.2(4) . . . . n N6 C49 C50 N10 -150.1(4) . . . . y N7 C49 C50 N10 31.0(6) . . . . y N6 C49 C50 C51 30.7(7) . . . . n N7 C49 C50 C51 -148.2(5) . . . . n N10 C50 C51 C52 -1.0(8) . . . . n C49 C50 C51 C52 178.1(5) . . . . n C50 C51 C52 C53 2.6(9) . . . . n C51 C52 C53 C54 -1.7(9) . . . . n C50 N10 C54 C53 2.7(8) . . . . n C52 C53 C54 N10 -1.1(9) . . . . n C102 O1 C100 C101 107(4) . . . . n C100 O1 C102 C103 172.6(19) . . . . n _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 67.89 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.382 _refine_diff_density_min -0.934 _refine_diff_density_rms 0.070 # Attachment 'B822550H_fo3502.cif' data_FO3502 _database_code_depnum_ccdc_archive 'CCDC 721662' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C54 H61 Cl N10 O Pd Ru), C3 H6 O, 4(F6 P)' _chemical_formula_sum 'C55.50 H64 Cl F12 N10 O1.50 P2 Pd Ru' _chemical_formula_weight 1428.03 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.2435(18) _cell_length_b 16.388(2) _cell_length_c 19.131(3) _cell_angle_alpha 75.111(10) _cell_angle_beta 82.694(10) _cell_angle_gamma 72.580(10) _cell_volume 3245.5(8) _cell_formula_units_Z 2 _cell_measurement_temperature 183(2) _cell_measurement_reflns_used 19728 _cell_measurement_theta_min 1.90 _cell_measurement_theta_max 27.48 _exptl_crystal_description prism _exptl_crystal_colour red-brown _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.461 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1448 _exptl_absorpt_coefficient_mu 0.680 _exptl_absorpt_correction_type NONE _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 183(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi- + omega-scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19728 _diffrn_reflns_av_R_equivalents 0.0800 _diffrn_reflns_av_sigmaI/netI 0.1661 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 27.48 _reflns_number_total 13569 _reflns_number_gt 5543 _reflns_threshold_expression >2sigma(I) _computing_data_collection COLLECT _computing_cell_refinement DENZO _computing_data_reduction DENZO _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL/PC _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+10.8557P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13569 _refine_ls_number_parameters 768 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2441 _refine_ls_R_factor_gt 0.1055 _refine_ls_wR_factor_ref 0.3142 _refine_ls_wR_factor_gt 0.2351 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.005 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.09723(9) 0.42891(7) -0.05225(5) 0.0803(4) Uani 1 1 d . . . Ru1 Ru 0.35359(8) 0.34919(6) 0.29128(5) 0.0577(3) Uani 1 1 d . . . Cl1 Cl -0.0322(3) 0.4821(3) -0.14777(19) 0.1032(13) Uani 1 1 d . . . O1 O 0.3746(8) 0.4074(6) 0.0701(4) 0.087(3) Uani 1 1 d . . . N1 N 0.4902(8) 0.2613(6) 0.2424(5) 0.065(2) Uani 1 1 d . . . N2 N 0.2589(8) 0.3365(6) 0.2134(5) 0.068(3) Uani 1 1 d . . . N3 N 0.2664(11) 0.2529(7) 0.1266(6) 0.091(3) Uani 1 1 d . . . N4 N 0.0715(11) 0.3088(8) -0.0231(6) 0.094(3) Uani 1 1 d . . . N5 N 0.2069(9) 0.3805(8) 0.0303(5) 0.072(3) Uani 1 1 d . . . N6 N 0.1579(9) 0.5343(8) -0.0632(5) 0.083(3) Uani 1 1 d . . . N7 N 0.3835(8) 0.4645(6) 0.2288(5) 0.062(2) Uani 1 1 d . . . N8 N 0.2015(8) 0.4426(7) 0.3246(5) 0.063(2) Uani 1 1 d . . . N9 N 0.4540(8) 0.3474(7) 0.3750(5) 0.066(3) Uani 1 1 d . . . N10 N 0.3227(8) 0.2421(6) 0.3678(5) 0.063(2) Uani 1 1 d . . . C1 C 0.6078(10) 0.2230(8) 0.2600(6) 0.067(3) Uani 1 1 d . . . H1A H 0.6373 0.2397 0.2971 0.081 Uiso 1 1 calc R . . C2 C 0.6905(13) 0.1597(8) 0.2270(7) 0.084(4) Uani 1 1 d . . . H2A H 0.7740 0.1346 0.2414 0.101 Uiso 1 1 calc R . . C3 C 0.6502(15) 0.1348(9) 0.1747(8) 0.102(5) Uani 1 1 d . . . H3A H 0.7049 0.0914 0.1519 0.122 Uiso 1 1 calc R . . C4 C 0.5283(14) 0.1729(8) 0.1542(7) 0.086(4) Uani 1 1 d . . . H4A H 0.4991 0.1567 0.1167 0.103 Uiso 1 1 calc R . . C5 C 0.4478(12) 0.2364(8) 0.1898(6) 0.069(3) Uani 1 1 d . . . C6 C 0.3179(12) 0.2812(8) 0.1740(6) 0.072(3) Uani 1 1 d . . . C7 C 0.2118(13) 0.2977(10) 0.0694(8) 0.085(4) Uani 1 1 d . . . C8 C 0.1375(15) 0.2586(11) 0.0346(9) 0.099(5) Uani 1 1 d . . . C9 C 0.131(2) 0.1735(15) 0.0640(12) 0.170(10) Uani 1 1 d . . . H9A H 0.2176 0.1350 0.0631 0.205 Uiso 1 1 calc R . . H9B H 0.1035 0.1702 0.1157 0.205 Uiso 1 1 calc R . . C10 C 0.058(2) 0.1343(15) 0.0369(12) 0.149(7) Uiso 1 1 d . . . H10A H 0.0496 0.0772 0.0588 0.179 Uiso 1 1 calc R . . C11 C -0.0025(19) 0.1885(15) -0.0270(12) 0.142(7) Uiso 1 1 d . . . H11A H -0.0512 0.1661 -0.0505 0.170 Uiso 1 1 calc R . . C12 C 0.0083(17) 0.2746(12) -0.0563(10) 0.124(6) Uani 1 1 d . . . H12A H -0.0300 0.3083 -0.1000 0.148 Uiso 1 1 calc R . . C13 C 0.2830(12) 0.4319(10) 0.0326(6) 0.076(4) Uani 1 1 d . . . C14 C 0.2486(12) 0.5192(11) -0.0153(7) 0.078(4) Uani 1 1 d . . . C15 C 0.3054(16) 0.5816(13) -0.0163(8) 0.109(5) Uani 1 1 d . . . H15A H 0.3686 0.5704 0.0162 0.130 Uiso 1 1 calc R . . C16 C 0.2702(17) 0.6621(13) -0.0655(9) 0.115(5) Uani 1 1 d . . . H16A H 0.3074 0.7073 -0.0662 0.137 Uiso 1 1 calc R . . C17 C 0.1811(18) 0.6754(14) -0.1130(9) 0.125(6) Uani 1 1 d . . . H17A H 0.1577 0.7297 -0.1477 0.149 Uiso 1 1 calc R . . C18 C 0.1254(15) 0.6111(12) -0.1111(8) 0.101(5) Uani 1 1 d . . . H18A H 0.0632 0.6213 -0.1440 0.122 Uiso 1 1 calc R . . C19 C 0.4820(12) 0.4719(9) 0.1848(7) 0.076(3) Uani 1 1 d . . . H19A H 0.5402 0.4198 0.1756 0.092 Uiso 1 1 calc R . . C20 C 0.5047(12) 0.5509(10) 0.1519(7) 0.082(4) Uani 1 1 d . . . H20A H 0.5784 0.5515 0.1217 0.098 Uiso 1 1 calc R . . C21 C 0.4233(11) 0.6294(9) 0.1614(6) 0.069(3) Uani 1 1 d . . . C22 C 0.3176(10) 0.6210(8) 0.2052(6) 0.062(3) Uani 1 1 d . . . H22A H 0.2563 0.6728 0.2126 0.075 Uiso 1 1 calc R . . C23 C 0.2976(10) 0.5403(8) 0.2387(6) 0.059(3) Uani 1 1 d . . . C24 C 0.1907(9) 0.5280(8) 0.2892(6) 0.058(3) Uani 1 1 d . . . C25 C 0.0879(9) 0.5931(8) 0.3020(6) 0.067(3) Uani 1 1 d . . . H25A H 0.0823 0.6522 0.2771 0.080 Uiso 1 1 calc R . . C26 C -0.0086(11) 0.5749(9) 0.3506(8) 0.076(3) Uani 1 1 d . . . C27 C 0.0056(11) 0.4886(10) 0.3867(8) 0.089(4) Uani 1 1 d . . . H27A H -0.0562 0.4732 0.4221 0.106 Uiso 1 1 calc R . . C28 C 0.1116(11) 0.4237(9) 0.3711(8) 0.079(4) Uani 1 1 d . . . H28A H 0.1188 0.3640 0.3949 0.095 Uiso 1 1 calc R . . C29 C 0.4478(13) 0.7169(10) 0.1284(7) 0.087(4) Uani 1 1 d . . . C30 C 0.392(2) 0.7872(16) 0.1668(14) 0.183(9) Uiso 1 1 d . . . H30A H 0.3010 0.8058 0.1631 0.274 Uiso 1 1 calc R . . H30B H 0.4254 0.8373 0.1450 0.274 Uiso 1 1 calc R . . H30C H 0.4115 0.7656 0.2179 0.274 Uiso 1 1 calc R . . C31 C 0.577(2) 0.7131(15) 0.134(3) 0.41(4) Uani 1 1 d . . . H31A H 0.6320 0.6686 0.1097 0.611 Uiso 1 1 calc R . . H31B H 0.5959 0.6976 0.1851 0.611 Uiso 1 1 calc R . . H31C H 0.5905 0.7706 0.1108 0.611 Uiso 1 1 calc R . . C32 C 0.422(5) 0.745(2) 0.0576(15) 0.39(4) Uani 1 1 d . . . H32A H 0.3348 0.7489 0.0526 0.582 Uiso 1 1 calc R . . H32B H 0.4766 0.7025 0.0309 0.582 Uiso 1 1 calc R . . H32C H 0.4370 0.8024 0.0381 0.582 Uiso 1 1 calc R . . C33 C -0.1230(12) 0.6462(10) 0.3633(9) 0.095(4) Uani 1 1 d . . . C34 C -0.1821(19) 0.6894(13) 0.2899(11) 0.145(7) Uiso 1 1 d . . . H34A H -0.1214 0.7120 0.2548 0.218 Uiso 1 1 calc R . . H34B H -0.2559 0.7380 0.2955 0.218 Uiso 1 1 calc R . . H34C H -0.2066 0.6458 0.2726 0.218 Uiso 1 1 calc R . . C35 C -0.2170(14) 0.6109(12) 0.4191(11) 0.136(7) Uani 1 1 d . . . H35A H -0.1793 0.5855 0.4661 0.204 Uiso 1 1 calc R . . H35B H -0.2396 0.5655 0.4032 0.204 Uiso 1 1 calc R . . H35C H -0.2920 0.6591 0.4237 0.204 Uiso 1 1 calc R . . C36 C -0.0858(15) 0.7143(12) 0.3925(13) 0.149(8) Uani 1 1 d . . . H36A H -0.0486 0.6859 0.4394 0.224 Uiso 1 1 calc R . . H36B H -0.1601 0.7624 0.3985 0.224 Uiso 1 1 calc R . . H36C H -0.0250 0.7378 0.3581 0.224 Uiso 1 1 calc R . . C37 C 0.5163(11) 0.4045(9) 0.3750(7) 0.080(4) Uani 1 1 d . . . H37A H 0.5147 0.4511 0.3333 0.097 Uiso 1 1 calc R . . C38 C 0.5839(11) 0.4000(9) 0.4327(8) 0.081(4) Uani 1 1 d . . . H38A H 0.6305 0.4409 0.4285 0.097 Uiso 1 1 calc R . . C39 C 0.5835(11) 0.3376(9) 0.4944(7) 0.073(3) Uani 1 1 d . . . C40 C 0.5179(11) 0.2776(9) 0.4949(7) 0.075(3) Uani 1 1 d . . . H40A H 0.5190 0.2308 0.5365 0.090 Uiso 1 1 calc R . . C41 C 0.4519(10) 0.2839(8) 0.4376(6) 0.061(3) Uani 1 1 d . . . C42 C 0.3753(10) 0.2262(8) 0.4326(6) 0.065(3) Uani 1 1 d . . . C43 C 0.3550(11) 0.1577(9) 0.4884(7) 0.073(3) Uani 1 1 d . . . H43A H 0.3923 0.1468 0.5330 0.088 Uiso 1 1 calc R . . C44 C 0.2850(12) 0.1056(8) 0.4827(7) 0.075(3) Uani 1 1 d . . . C45 C 0.2376(13) 0.1226(9) 0.4165(9) 0.086(4) Uani 1 1 d . . . H45A H 0.1893 0.0871 0.4093 0.103 Uiso 1 1 calc R . . C46 C 0.2578(11) 0.1912(8) 0.3586(7) 0.072(3) Uani 1 1 d . . . H46A H 0.2246 0.2006 0.3131 0.087 Uiso 1 1 calc R . . C47 C 0.6561(14) 0.3280(11) 0.5591(8) 0.100(5) Uani 1 1 d . . . C48 C 0.7263(15) 0.4016(11) 0.5428(9) 0.118(6) Uani 1 1 d . . . H48A H 0.6649 0.4595 0.5373 0.177 Uiso 1 1 calc R . . H48B H 0.7788 0.3991 0.4980 0.177 Uiso 1 1 calc R . . H48C H 0.7786 0.3920 0.5831 0.177 Uiso 1 1 calc R . . C49 C 0.7581(16) 0.2361(11) 0.5705(9) 0.128(7) Uani 1 1 d . . . H49A H 0.7169 0.1890 0.5815 0.191 Uiso 1 1 calc R . . H49B H 0.8087 0.2293 0.6108 0.191 Uiso 1 1 calc R . . H49C H 0.8119 0.2329 0.5262 0.191 Uiso 1 1 calc R . . C50 C 0.5720(17) 0.3392(15) 0.6250(8) 0.144(8) Uani 1 1 d . . . H50A H 0.5281 0.2936 0.6380 0.216 Uiso 1 1 calc R . . H50B H 0.5111 0.3973 0.6150 0.216 Uiso 1 1 calc R . . H50C H 0.6217 0.3342 0.6652 0.216 Uiso 1 1 calc R . . C51 C 0.2541(15) 0.0301(10) 0.5408(9) 0.101(5) Uani 1 1 d . . . C52 C 0.292(2) -0.0534(11) 0.5158(12) 0.159(9) Uani 1 1 d . . . H52A H 0.2749 -0.1009 0.5551 0.239 Uiso 1 1 calc R . . H52B H 0.3812 -0.0678 0.5016 0.239 Uiso 1 1 calc R . . H52C H 0.2442 -0.0463 0.4741 0.239 Uiso 1 1 calc R . . C53 C 0.1181(16) 0.0550(12) 0.5644(10) 0.143(8) Uani 1 1 d . . . H53A H 0.0978 0.1089 0.5822 0.215 Uiso 1 1 calc R . . H53B H 0.1001 0.0074 0.6033 0.215 Uiso 1 1 calc R . . H53C H 0.0676 0.0651 0.5233 0.215 Uiso 1 1 calc R . . C54 C 0.330(2) 0.0155(15) 0.6098(13) 0.181(10) Uani 1 1 d . . . H54A H 0.3072 0.0701 0.6267 0.271 Uiso 1 1 calc R . . H54B H 0.4196 -0.0011 0.5967 0.271 Uiso 1 1 calc R . . H54C H 0.3094 -0.0314 0.6484 0.271 Uiso 1 1 calc R . . P1 P 1.0002(7) -0.0760(4) 0.1996(4) 0.138(2) Uani 0.88 1 d P . . F11 F 1.0369(14) -0.1766(7) 0.1971(7) 0.170(6) Uani 0.88 1 d P . . F12 F 0.9622(14) 0.0229(9) 0.2043(9) 0.184(6) Uani 0.88 1 d P . . F13 F 0.923(2) -0.0487(11) 0.1317(11) 0.254(10) Uani 0.88 1 d P . . F14 F 1.0725(17) -0.1030(13) 0.2670(9) 0.229(8) Uani 0.88 1 d P . . F15 F 0.8811(16) -0.0855(13) 0.2463(11) 0.224(8) Uani 0.88 1 d P . . F16 F 1.1134(17) -0.0592(10) 0.1500(12) 0.256(11) Uani 0.88 1 d P . . P2 P -0.1123(4) 0.2859(5) 0.3315(3) 0.1091(18) Uani 0.88 1 d P . . F21 F -0.0203(11) 0.2300(17) 0.3868(8) 0.286(14) Uani 0.88 1 d P . . F22 F -0.0055(9) 0.3205(10) 0.2834(5) 0.144(5) Uani 0.88 1 d P . . F23 F -0.2093(9) 0.3414(8) 0.2722(5) 0.120(3) Uani 0.88 1 d P . . F24 F -0.2212(7) 0.2476(7) 0.3786(4) 0.100(3) Uani 0.88 1 d P . . F25 F -0.0809(12) 0.2157(9) 0.2906(9) 0.179(6) Uani 0.88 1 d P . . F26 F -0.1484(16) 0.3632(15) 0.3702(9) 0.224(9) Uani 0.88 1 d P . . P3 P 1.5000 0.0000 0.0000 0.144(7) Uani 0.50 2 d SP . . F31 F 1.398(3) -0.004(2) 0.0585(18) 0.238(17) Uani 0.50 1 d P . . F32 F 1.559(5) 0.042(2) 0.0426(18) 0.29(2) Uani 0.50 1 d P . . F33 F 1.576(3) -0.0808(18) 0.0389(16) 0.197(12) Uani 0.50 1 d P . . O1D O 1.503(2) -0.1272(18) 0.3380(15) 0.140(8) Uiso 0.50 1 d P . . C3D C 1.591(3) -0.079(2) 0.2243(17) 0.107(9) Uiso 0.50 1 d P . . H3DA H 1.6646 -0.1237 0.2459 0.160 Uiso 0.50 1 calc PR . . H3DB H 1.6077 -0.0216 0.2097 0.160 Uiso 0.50 1 calc PR . . H3DC H 1.5712 -0.0945 0.1818 0.160 Uiso 0.50 1 calc PR . . C2D C 1.481(4) -0.075(3) 0.279(2) 0.127(12) Uiso 0.50 1 d P . . C1D C 1.354(4) -0.015(3) 0.258(2) 0.161(16) Uiso 0.50 1 d P . . H1DA H 1.2935 -0.0214 0.2992 0.242 Uiso 0.50 1 calc PR . . H1DB H 1.3281 -0.0303 0.2172 0.242 Uiso 0.50 1 calc PR . . H1DC H 1.3582 0.0461 0.2437 0.242 Uiso 0.50 1 calc PR . . 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 Pd1 0.0701(6) 0.1119(9) 0.0587(6) -0.0361(6) -0.0069(5) -0.0101(6) Ru1 0.0490(5) 0.0724(6) 0.0546(5) -0.0244(5) -0.0035(4) -0.0126(4) Cl1 0.094(2) 0.134(3) 0.077(2) -0.043(2) -0.0263(18) -0.001(2) O1 0.081(6) 0.126(7) 0.061(5) -0.024(5) -0.009(5) -0.033(5) N1 0.064(6) 0.072(6) 0.058(6) -0.017(5) 0.000(4) -0.016(5) N2 0.063(6) 0.076(6) 0.067(6) -0.029(5) -0.005(5) -0.008(5) N3 0.126(9) 0.089(8) 0.067(7) -0.027(6) -0.039(7) -0.023(7) N4 0.112(9) 0.105(9) 0.068(7) -0.028(7) -0.030(7) -0.019(7) N5 0.070(6) 0.100(8) 0.060(6) -0.039(6) -0.012(5) -0.020(6) N6 0.075(7) 0.120(9) 0.043(6) -0.011(6) 0.000(5) -0.019(6) N7 0.047(5) 0.075(6) 0.066(6) -0.026(5) 0.000(4) -0.013(5) N8 0.042(5) 0.088(7) 0.067(6) -0.036(6) -0.001(4) -0.015(5) N9 0.049(5) 0.095(7) 0.070(7) -0.042(6) 0.002(4) -0.027(5) N10 0.056(5) 0.079(6) 0.056(6) -0.023(5) -0.002(4) -0.016(5) C1 0.056(7) 0.070(8) 0.064(7) -0.001(6) 0.002(6) -0.015(6) C2 0.077(8) 0.077(9) 0.070(8) -0.003(7) 0.004(7) 0.005(7) C3 0.112(12) 0.080(10) 0.079(10) -0.014(8) 0.008(9) 0.014(9) C4 0.122(12) 0.063(8) 0.061(8) -0.010(6) -0.005(8) -0.013(8) C5 0.089(9) 0.064(7) 0.051(6) -0.014(6) 0.005(6) -0.020(7) C6 0.083(8) 0.069(8) 0.061(7) -0.010(6) -0.020(6) -0.015(7) C7 0.104(10) 0.076(9) 0.086(10) -0.046(8) -0.012(8) -0.016(8) C8 0.127(13) 0.088(10) 0.098(11) -0.048(9) -0.019(9) -0.026(9) C9 0.23(3) 0.152(19) 0.162(19) -0.082(17) -0.096(18) -0.026(17) C12 0.143(15) 0.130(14) 0.109(13) -0.047(11) -0.047(11) -0.023(12) C13 0.067(8) 0.111(11) 0.052(7) -0.040(8) 0.008(6) -0.012(8) C14 0.074(8) 0.111(11) 0.060(8) -0.021(8) 0.005(7) -0.042(8) C15 0.115(13) 0.135(15) 0.069(10) -0.013(10) -0.006(9) -0.035(12) C16 0.146(15) 0.136(15) 0.080(11) -0.011(11) 0.003(11) -0.083(12) C17 0.142(15) 0.159(17) 0.070(10) 0.015(10) -0.021(10) -0.068(14) C18 0.101(11) 0.139(14) 0.065(9) 0.001(10) -0.004(8) -0.054(11) C19 0.077(9) 0.067(8) 0.083(9) -0.035(7) 0.013(7) -0.010(7) C20 0.068(8) 0.104(11) 0.078(9) -0.050(8) 0.027(6) -0.018(8) C21 0.075(8) 0.085(9) 0.059(7) -0.028(7) 0.010(6) -0.035(7) C22 0.054(6) 0.073(8) 0.058(7) -0.025(6) -0.004(5) -0.006(6) C23 0.060(7) 0.069(8) 0.052(6) -0.018(6) -0.010(5) -0.019(6) C24 0.042(6) 0.075(8) 0.066(7) -0.031(6) -0.001(5) -0.021(6) C25 0.044(6) 0.093(9) 0.078(8) -0.046(7) -0.004(5) -0.019(6) C26 0.062(8) 0.081(9) 0.098(10) -0.044(8) 0.000(7) -0.024(7) C27 0.054(7) 0.106(11) 0.114(11) -0.052(10) 0.020(7) -0.022(8) C28 0.058(7) 0.092(9) 0.107(10) -0.049(8) 0.009(7) -0.034(7) C29 0.088(10) 0.099(11) 0.079(9) -0.049(8) 0.016(7) -0.019(8) C31 0.113(19) 0.112(18) 0.99(12) -0.17(4) 0.13(4) -0.055(15) C32 0.86(10) 0.27(4) 0.14(2) 0.12(2) -0.20(4) -0.40(6) C33 0.063(8) 0.102(11) 0.127(13) -0.053(10) 0.007(8) -0.014(8) C35 0.081(10) 0.157(16) 0.166(17) -0.075(14) 0.048(11) -0.018(11) C36 0.081(11) 0.140(15) 0.25(2) -0.109(17) 0.047(13) -0.028(10) C37 0.069(8) 0.097(10) 0.080(9) -0.026(8) -0.011(7) -0.022(7) C38 0.073(8) 0.094(10) 0.090(10) -0.022(8) -0.013(7) -0.040(7) C39 0.056(7) 0.099(10) 0.075(9) -0.040(8) -0.002(6) -0.021(7) C40 0.067(7) 0.088(9) 0.063(8) -0.022(7) 0.003(6) -0.011(7) C41 0.055(6) 0.073(8) 0.053(7) -0.021(6) -0.002(5) -0.009(6) C42 0.062(7) 0.068(8) 0.057(7) -0.022(6) 0.001(5) -0.003(6) C43 0.054(7) 0.075(9) 0.085(9) -0.022(8) -0.002(6) -0.008(6) C44 0.078(8) 0.055(7) 0.073(9) -0.009(6) 0.014(7) -0.002(7) C45 0.081(9) 0.081(9) 0.104(11) -0.036(9) 0.013(8) -0.030(7) C46 0.068(8) 0.080(9) 0.077(9) -0.025(7) -0.004(6) -0.028(7) C47 0.090(10) 0.137(13) 0.088(10) -0.048(10) -0.015(8) -0.033(10) C48 0.109(12) 0.158(15) 0.116(13) -0.054(12) -0.037(10) -0.048(11) C49 0.135(14) 0.131(13) 0.104(12) -0.030(10) -0.076(11) 0.013(11) C50 0.133(14) 0.27(2) 0.075(10) -0.075(13) -0.001(9) -0.101(16) C51 0.107(12) 0.073(9) 0.114(13) -0.025(9) 0.019(10) -0.019(8) C52 0.20(2) 0.079(11) 0.18(2) -0.021(12) 0.067(17) -0.050(13) C53 0.116(13) 0.127(14) 0.138(16) 0.012(12) 0.060(12) -0.025(11) C54 0.24(3) 0.157(19) 0.139(19) 0.026(16) -0.028(19) -0.092(19) P1 0.134(5) 0.135(5) 0.114(5) -0.047(4) 0.000(4) 0.020(4) F11 0.220(14) 0.102(8) 0.143(10) -0.036(7) 0.027(10) 0.016(8) F12 0.174(12) 0.145(11) 0.229(16) -0.105(11) -0.001(11) 0.008(9) F13 0.34(3) 0.187(15) 0.199(17) -0.069(13) -0.112(18) 0.041(16) F14 0.209(16) 0.28(2) 0.159(14) -0.043(14) -0.072(12) 0.009(14) F15 0.159(13) 0.248(19) 0.25(2) -0.106(16) 0.068(13) -0.025(13) F16 0.205(16) 0.147(12) 0.29(2) 0.011(13) 0.114(16) 0.033(11) P2 0.071(3) 0.183(6) 0.075(3) -0.020(3) -0.002(2) -0.046(3) F21 0.076(8) 0.54(3) 0.144(12) 0.115(17) -0.041(8) -0.090(14) F22 0.086(6) 0.272(15) 0.081(6) -0.014(8) 0.007(5) -0.088(8) F23 0.097(7) 0.176(10) 0.090(6) 0.003(6) -0.020(5) -0.067(7) F24 0.072(5) 0.147(8) 0.076(5) -0.005(5) 0.003(4) -0.043(5) F25 0.125(10) 0.169(12) 0.208(15) -0.054(11) 0.085(10) -0.021(9) F26 0.208(16) 0.40(3) 0.195(14) -0.180(17) 0.089(12) -0.221(18) P3 0.29(2) 0.077(9) 0.074(8) -0.008(7) 0.012(12) -0.084(12) F31 0.25(3) 0.18(3) 0.20(3) 0.03(2) 0.09(3) -0.04(2) F32 0.56(7) 0.23(3) 0.17(3) -0.08(3) -0.04(4) -0.23(4) F33 0.24(3) 0.14(2) 0.19(3) 0.001(19) 0.03(2) -0.07(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Pd1 N5 1.977(9) . ? Pd1 N6 1.994(12) . ? Pd1 N4 2.001(12) . ? Pd1 Cl1 2.305(3) . ? Ru1 N2 2.023(9) . ? Ru1 N7 2.057(10) . ? Ru1 N10 2.064(10) . ? Ru1 N9 2.063(9) . ? Ru1 N1 2.076(9) . ? Ru1 N8 2.080(8) . ? O1 C13 1.237(14) . ? N1 C1 1.327(13) . ? N1 C5 1.361(14) . ? N2 C6 1.301(14) . ? N3 C7 1.265(16) . ? N3 C6 1.373(14) . ? N4 C12 1.326(18) . ? N4 C8 1.349(18) . ? N5 C7 1.360(17) . ? N5 C13 1.379(16) . ? N6 C18 1.331(18) . ? N6 C14 1.382(16) . ? N7 C19 1.318(15) . ? N7 C23 1.367(13) . ? N8 C28 1.315(15) . ? N8 C24 1.365(14) . ? N9 C37 1.325(15) . ? N9 C41 1.373(14) . ? N10 C46 1.316(14) . ? N10 C42 1.372(14) . ? C1 C2 1.395(16) . ? C2 C3 1.35(2) . ? C3 C4 1.385(19) . ? C4 C5 1.418(16) . ? C5 C6 1.456(16) . ? C7 C8 1.496(19) . ? C8 C9 1.38(2) . ? C9 C10 1.39(3) . ? C10 C11 1.43(3) . ? C11 C12 1.41(2) . ? C13 C14 1.456(19) . ? C14 C15 1.35(2) . ? C15 C16 1.39(2) . ? C16 C17 1.37(2) . ? C17 C18 1.37(2) . ? C19 C20 1.369(17) . ? C20 C21 1.378(17) . ? C21 C22 1.385(15) . ? C21 C29 1.503(19) . ? C22 C23 1.383(15) . ? C23 C24 1.473(15) . ? C24 C25 1.363(14) . ? C25 C26 1.388(17) . ? C26 C27 1.376(18) . ? C26 C33 1.499(17) . ? C27 C28 1.398(17) . ? C29 C32 1.35(3) . ? C29 C30 1.47(2) . ? C29 C31 1.45(3) . ? C33 C34 1.54(2) . ? C33 C35 1.53(2) . ? C33 C36 1.55(2) . ? C37 C38 1.392(17) . ? C38 C39 1.349(18) . ? C39 C40 1.393(17) . ? C39 C47 1.519(17) . ? C40 C41 1.365(16) . ? C41 C42 1.484(16) . ? C42 C43 1.389(16) . ? C43 C44 1.354(17) . ? C44 C45 1.366(18) . ? C44 C51 1.529(19) . ? C45 C46 1.411(18) . ? C47 C50 1.49(2) . ? C47 C48 1.58(2) . ? C47 C49 1.58(2) . ? C51 C52 1.49(2) . ? C51 C53 1.50(2) . ? C51 C54 1.59(3) . ? P1 F14 1.507(16) . ? P1 F15 1.537(18) . ? P1 F16 1.538(17) . ? P1 F13 1.550(18) . ? P1 F12 1.570(14) . ? P1 F11 1.587(13) . ? P2 F25 1.486(15) . ? P2 F21 1.497(13) . ? P2 F26 1.555(17) . ? P2 F22 1.572(10) . ? P2 F23 1.579(10) . ? P2 F24 1.610(9) . ? P3 F33 1.42(3) 2_855 ? P3 F33 1.42(3) . ? P3 F31 1.50(3) . ? P3 F31 1.50(3) 2_855 ? P3 F32 1.51(3) . ? P3 F32 1.51(3) 2_855 ? O1D C2D 1.22(4) . ? C3D C2D 1.51(5) . ? C2D C1D 1.51(5) . ? 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 N5 Pd1 N6 83.2(5) . . ? N5 Pd1 N4 82.1(5) . . ? N6 Pd1 N4 165.1(4) . . ? N5 Pd1 Cl1 178.6(4) . . ? N6 Pd1 Cl1 98.2(3) . . ? N4 Pd1 Cl1 96.5(3) . . ? N2 Ru1 N7 92.1(4) . . ? N2 Ru1 N10 95.6(4) . . ? N7 Ru1 N10 170.9(3) . . ? N2 Ru1 N9 173.7(4) . . ? N7 Ru1 N9 93.7(4) . . ? N10 Ru1 N9 78.9(4) . . ? N2 Ru1 N1 78.2(4) . . ? N7 Ru1 N1 98.7(4) . . ? N10 Ru1 N1 87.7(3) . . ? N9 Ru1 N1 98.4(3) . . ? N2 Ru1 N8 92.9(3) . . ? N7 Ru1 N8 78.3(4) . . ? N10 Ru1 N8 96.4(4) . . ? N9 Ru1 N8 90.7(3) . . ? N1 Ru1 N8 170.6(3) . . ? C1 N1 C5 117.9(10) . . ? C1 N1 Ru1 128.0(8) . . ? C5 N1 Ru1 113.9(7) . . ? C6 N2 Ru1 117.5(7) . . ? C7 N3 C6 128.2(12) . . ? C12 N4 C8 120.2(14) . . ? C12 N4 Pd1 128.0(11) . . ? C8 N4 Pd1 111.6(10) . . ? C7 N5 C13 128.5(11) . . ? C7 N5 Pd1 117.4(8) . . ? C13 N5 Pd1 113.3(9) . . ? C18 N6 C14 120.0(14) . . ? C18 N6 Pd1 128.2(10) . . ? C14 N6 Pd1 111.8(10) . . ? C19 N7 C23 117.6(10) . . ? C19 N7 Ru1 126.0(8) . . ? C23 N7 Ru1 116.2(7) . . ? C28 N8 C24 119.3(10) . . ? C28 N8 Ru1 124.3(9) . . ? C24 N8 Ru1 116.1(7) . . ? C37 N9 C41 116.7(10) . . ? C37 N9 Ru1 125.9(9) . . ? C41 N9 Ru1 117.4(7) . . ? C46 N10 C42 120.1(11) . . ? C46 N10 Ru1 125.3(8) . . ? C42 N10 Ru1 114.6(8) . . ? N1 C1 C2 123.8(12) . . ? C3 C2 C1 119.0(13) . . ? C2 C3 C4 119.5(13) . . ? C3 C4 C5 119.2(13) . . ? N1 C5 C4 120.6(12) . . ? N1 C5 C6 114.5(10) . . ? C4 C5 C6 124.9(11) . . ? N2 C6 N3 126.6(11) . . ? N2 C6 C5 115.7(10) . . ? N3 C6 C5 117.1(11) . . ? N3 C7 N5 131.2(12) . . ? N3 C7 C8 119.3(14) . . ? N5 C7 C8 109.5(13) . . ? N4 C8 C9 120.6(14) . . ? N4 C8 C7 119.2(15) . . ? C9 C8 C7 120.0(15) . . ? C10 C9 C8 123.3(19) . . ? C9 C10 C11 113(2) . . ? C12 C11 C10 122(2) . . ? N4 C12 C11 120.5(17) . . ? O1 C13 N5 124.5(13) . . ? O1 C13 C14 121.5(13) . . ? N5 C13 C14 114.0(12) . . ? C15 C14 N6 120.8(14) . . ? C15 C14 C13 122.8(13) . . ? N6 C14 C13 116.3(13) . . ? C14 C15 C16 119.2(16) . . ? C17 C16 C15 119.0(17) . . ? C18 C17 C16 120.6(17) . . ? N6 C18 C17 120.4(15) . . ? N7 C19 C20 123.3(11) . . ? C19 C20 C21 121.7(11) . . ? C20 C21 C22 114.4(12) . . ? C20 C21 C29 123.1(11) . . ? C22 C21 C29 122.5(11) . . ? C21 C22 C23 122.8(11) . . ? N7 C23 C22 120.1(10) . . ? N7 C23 C24 115.2(10) . . ? C22 C23 C24 124.7(10) . . ? C25 C24 N8 120.5(10) . . ? C25 C24 C23 125.6(12) . . ? N8 C24 C23 113.9(9) . . ? C24 C25 C26 121.4(12) . . ? C27 C26 C25 117.1(12) . . ? C27 C26 C33 121.5(13) . . ? C25 C26 C33 121.4(13) . . ? C26 C27 C28 119.6(13) . . ? N8 C28 C27 122.1(13) . . ? C32 C29 C30 111(2) . . ? C32 C29 C21 111.5(15) . . ? C30 C29 C21 117.0(14) . . ? C32 C29 C31 108(3) . . ? C30 C29 C31 97(2) . . ? C21 C29 C31 111.5(16) . . ? C26 C33 C34 106.8(13) . . ? C26 C33 C35 112.3(13) . . ? C34 C33 C35 110.2(14) . . ? C26 C33 C36 109.6(11) . . ? C34 C33 C36 110.4(15) . . ? C35 C33 C36 107.5(14) . . ? N9 C37 C38 123.7(13) . . ? C39 C38 C37 120.1(12) . . ? C38 C39 C40 116.5(11) . . ? C38 C39 C47 123.1(13) . . ? C40 C39 C47 120.4(13) . . ? C41 C40 C39 122.0(12) . . ? C40 C41 N9 120.8(11) . . ? C40 C41 C42 127.1(12) . . ? N9 C41 C42 112.1(9) . . ? N10 C42 C43 118.7(11) . . ? N10 C42 C41 116.9(11) . . ? C43 C42 C41 124.4(11) . . ? C44 C43 C42 123.5(12) . . ? C43 C44 C45 115.4(12) . . ? C43 C44 C51 128.0(14) . . ? C45 C44 C51 116.6(14) . . ? C44 C45 C46 122.2(13) . . ? N10 C46 C45 120.0(12) . . ? C50 C47 C39 111.7(12) . . ? C50 C47 C48 106.7(13) . . ? C39 C47 C48 109.9(13) . . ? C50 C47 C49 112.9(16) . . ? C39 C47 C49 107.8(11) . . ? C48 C47 C49 107.8(13) . . ? C52 C51 C53 112.0(16) . . ? C52 C51 C44 111.7(13) . . ? C53 C51 C44 110.1(12) . . ? C52 C51 C54 108.2(16) . . ? C53 C51 C54 106.7(16) . . ? C44 C51 C54 108.0(14) . . ? F14 P1 F15 90.3(12) . . ? F14 P1 F16 92.6(13) . . ? F15 P1 F16 175.5(11) . . ? F14 P1 F13 178.4(14) . . ? F15 P1 F13 88.1(13) . . ? F16 P1 F13 89.0(13) . . ? F14 P1 F12 90.8(10) . . ? F15 P1 F12 88.2(9) . . ? F16 P1 F12 88.2(10) . . ? F13 P1 F12 89.2(9) . . ? F14 P1 F11 88.3(10) . . ? F15 P1 F11 90.4(10) . . ? F16 P1 F11 93.2(9) . . ? F13 P1 F11 91.6(9) . . ? F12 P1 F11 178.4(10) . . ? F25 P2 F21 91.1(13) . . ? F25 P2 F26 176.7(11) . . ? F21 P2 F26 92.0(13) . . ? F25 P2 F22 86.7(7) . . ? F21 P2 F22 89.9(7) . . ? F26 P2 F22 92.3(8) . . ? F25 P2 F23 86.7(8) . . ? F21 P2 F23 177.7(13) . . ? F26 P2 F23 90.2(10) . . ? F22 P2 F23 90.7(6) . . ? F25 P2 F24 90.9(7) . . ? F21 P2 F24 90.6(7) . . ? F26 P2 F24 90.1(6) . . ? F22 P2 F24 177.5(8) . . ? F23 P2 F24 88.7(5) . . ? F33 P3 F33 179.999(5) 2_855 . ? F33 P3 F31 89.8(16) 2_855 . ? F33 P3 F31 90.2(16) . . ? F33 P3 F31 90.2(16) 2_855 2_855 ? F33 P3 F31 89.8(16) . 2_855 ? F31 P3 F31 179.998(4) . 2_855 ? F33 P3 F32 94.7(19) 2_855 . ? F33 P3 F32 85.3(19) . . ? F31 P3 F32 90(2) . . ? F31 P3 F32 90(2) 2_855 . ? F33 P3 F32 85.3(19) 2_855 2_855 ? F33 P3 F32 94.7(19) . 2_855 ? F31 P3 F32 90(2) . 2_855 ? F31 P3 F32 90(2) 2_855 2_855 ? F32 P3 F32 180.0(18) . 2_855 ? O1D C2D C1D 125(4) . . ? O1D C2D C3D 115(3) . . ? C1D C2D C3D 120(4) . . ? _diffrn_measured_fraction_theta_max 0.911 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.911 _refine_diff_density_max 0.731 _refine_diff_density_min -0.577 _refine_diff_density_rms 0.112