Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2001 data_kism632 #(KM internal code 632.kismj4fr) _database_code_CSD 164452 # #========================================================================= #data_global #========================================================================= _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' # 1. SUBMISSION DETAILS _publ_contact_author ; Kurt Mereiter Institute of Mineralogy, Crystallography and Structural Chemistry Vienna University of Technology Getreidemarkt 9 A-1060 Vienna Austria ; _publ_contact_author_phone '++43 1 58801-17111' _publ_contact_author_fax '++43 1 58801-17199' _publ_contact_author_email 'Kurt.Mereiter+e171@tuwien.ac.at' loop_ _publ_author_name 'Standfest-Hauser, Christina' 'Christian Slugovc' 'Kurt Mereiter' 'Roland Schmid' 'Karl Kirchner' 'Li Xiao' 'Walter Weissensteiner' _publ_contact_letter ; The subsequent crystal structure data are to be deposited in context with the manuscript submission specified below. The paper contains two crystal structures with the following CIF-codes: Compound code in text: 2b.CHCl3 = kiqf514 Compound code in text: 4b'.1/2(CH3)2CO.1/2(C2H5)2O = kism632 = ** this file Journal Dalton Transactions Title Hydrogen-Transfer Catalysis with Halfsandwich Ru(II) Aminophosphine Complexes Authors Christina Standfest-Hauser, Christian Slugovc, Kurt Mereiter, Roland Schmid, Karl Kirchner, Li Xiao, Walter Weissensteiner Yours sincerely, Kurt Mereiter Vienna, 5.5.2001 ; #============================================================================== #data_kism632 _audit_creation_method SHELXL-97 _chemical_name_systematic ; [(SRu, RC, Spl)-chloro-(eta$6!-p-cymene)-(2-(1-N,N-dimethylaminoethyl)- 1-diphenylphosphino-ferrocene-N,P)-ruthenium(ii)] tetraphenylborate acetone diethylether solvate ; _chemical_formula_moiety '(C36 H42 Cl Fe N P Ru) 1+, (C24 H20 B) 1-, 1/2(C3 H6 O), 1/2(C4 H10 O)' _chemical_formula_sum 'C63.5 H70 B Cl Fe N O P Ru' _chemical_formula_weight 1097.36 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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.439(6) _cell_length_b 23.913(11) _cell_length_c 17.169(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.84(3) _cell_angle_gamma 90.00 _cell_volume 5517(4) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 7360 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 29.9 _exptl_crystal_description 'prism' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.321 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2292 _exptl_absorpt_coefficient_mu 0.656 _exptl_absorpt_correction_type 'semi-empirical from equivalents (prg. SADABS)' _exptl_absorpt_correction_T_min 0.836 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; The compound was crystallized by gas-phase diffusion of Et2O into acetone solutions at room temperature Bruker SMART platform 3-circle diffractometer with CCD area detector, sealed X-ray tube, graphite monochromator. A complete sphere of the reciprocal space up to theta(max) = 27 deg was collected by omega scan frames with delta(omega) = 0.30 deg and 15 sec per frame, 5 x 606 frames recorded using program SMART (Bruker). Frame data evaluation with program SAINT (Bruker); lattice parameters by least-squares refinement of the geometric parameters of the 7360 strongest reflections. Correction for area detector absorption and other effects by semi-empirical method from equivalents using program SADABS (G.M. Sheldrick, 2001, Univ. of Goettingen, Germany). Data reduction with program XPREP (Siemens/Bruker). ; _diffrn_ambient_temperature 223(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 'Bruker SMART 3-circle with CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_reflns_number 79805 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_sigmaI/netI 0.0344 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 27.00 _reflns_number_total 23774 _reflns_number_gt 22000 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT, SADABS and XPREP' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; 1) 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. 2) Pseudomerohedral twinning was taken into account applying instructions TWIN 1 0 0 0 -1 0 0 0 -1 (twin orientation matrix) BASF 0.1330(8) (refined twin component) of program SHELXL97 ; _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^)+(0.0445P)^2^+9.8139P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.033(17) _refine_ls_number_reflns 23774 _refine_ls_number_parameters 1271 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0536 _refine_ls_R_factor_gt 0.0451 _refine_ls_wR_factor_ref 0.1181 _refine_ls_wR_factor_gt 0.1080 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.001 _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 Ru Ru 0.41827(3) 0.250010(15) 0.49878(2) 0.03011(8) Uani 1 1 d . . . Fe Fe 0.59039(6) 0.18564(3) 0.74165(4) 0.03545(15) Uani 1 1 d . . . Cl Cl 0.35123(10) 0.27759(6) 0.62064(7) 0.0391(3) Uani 1 1 d . . . P P 0.47140(9) 0.16737(5) 0.56023(7) 0.0275(2) Uani 1 1 d . . . N N 0.5618(4) 0.29340(19) 0.5399(2) 0.0372(10) Uani 1 1 d . . . C1 C 0.5880(4) 0.2872(2) 0.6261(3) 0.0362(10) Uani 1 1 d . . . H1A H 0.5254 0.2923 0.6550 0.043 Uiso 1 1 calc R . . C2 C 0.6623(6) 0.3312(3) 0.6576(4) 0.0599(18) Uani 1 1 d . . . H2A H 0.6751 0.3245 0.7126 0.090 Uiso 1 1 calc R . . H2B H 0.6343 0.3683 0.6507 0.090 Uiso 1 1 calc R . . H2C H 0.7241 0.3285 0.6294 0.090 Uiso 1 1 calc R . . C3 C 0.6481(4) 0.2760(3) 0.4923(3) 0.0466(13) Uani 1 1 d . . . H3A H 0.7076 0.2950 0.5110 0.070 Uiso 1 1 calc R . . H3B H 0.6357 0.2858 0.4382 0.070 Uiso 1 1 calc R . . H3C H 0.6573 0.2359 0.4967 0.070 Uiso 1 1 calc R . . C4 C 0.5413(5) 0.3542(2) 0.5247(4) 0.0482(14) Uani 1 1 d . . . H4A H 0.5988 0.3762 0.5406 0.072 Uiso 1 1 calc R . . H4B H 0.4840 0.3659 0.5543 0.072 Uiso 1 1 calc R . . H4C H 0.5280 0.3598 0.4696 0.072 Uiso 1 1 calc R . . C11 C 0.5091(5) 0.2368(3) 0.8104(3) 0.0525(15) Uani 1 1 d . . . H11A H 0.4934 0.2743 0.7996 0.063 Uiso 1 1 calc R . . C12 C 0.4524(5) 0.1900(4) 0.7885(3) 0.0603(19) Uani 1 1 d . . . H12A H 0.3918 0.1904 0.7604 0.072 Uiso 1 1 calc R . . C13 C 0.5030(6) 0.1419(3) 0.8164(4) 0.066(2) Uani 1 1 d . . . H13A H 0.4816 0.1047 0.8101 0.079 Uiso 1 1 calc R . . C14 C 0.5900(7) 0.1591(3) 0.8548(3) 0.0617(18) Uani 1 1 d . . . H14A H 0.6376 0.1356 0.8786 0.074 Uiso 1 1 calc R . . C15 C 0.5937(5) 0.2176(3) 0.8513(3) 0.0498(13) Uani 1 1 d . . . H15A H 0.6444 0.2402 0.8727 0.060 Uiso 1 1 calc R . . C21 C 0.6241(4) 0.2289(2) 0.6437(3) 0.0352(11) Uani 1 1 d . . . C22 C 0.5766(4) 0.1767(2) 0.6247(3) 0.0331(10) Uani 1 1 d . . . C23 C 0.6383(4) 0.1324(2) 0.6571(3) 0.0395(12) Uani 1 1 d . . . H23A H 0.6257 0.0939 0.6532 0.047 Uiso 1 1 calc R . . C24 C 0.7197(4) 0.1572(3) 0.6952(4) 0.0524(15) Uani 1 1 d . . . H24A H 0.7701 0.1379 0.7225 0.063 Uiso 1 1 calc R . . C25 C 0.7144(4) 0.2150(3) 0.6863(3) 0.0464(13) Uani 1 1 d . . . H25A H 0.7617 0.2409 0.7051 0.056 Uiso 1 1 calc R . . C31 C 0.4316(4) 0.2239(2) 0.3735(3) 0.0391(11) Uani 1 1 d . . . C32 C 0.3478(4) 0.1982(2) 0.4088(3) 0.0395(12) Uani 1 1 d . . . H32A H 0.3429 0.1589 0.4094 0.047 Uiso 1 1 calc R . . C33 C 0.2731(4) 0.2302(2) 0.4425(3) 0.0380(12) Uani 1 1 d . . . H33A H 0.2188 0.2121 0.4654 0.046 Uiso 1 1 calc R . . C34 C 0.2769(4) 0.2904(3) 0.4430(3) 0.0421(12) Uani 1 1 d . . . C35 C 0.3605(4) 0.3156(3) 0.4107(3) 0.0406(12) Uani 1 1 d . . . H35A H 0.3660 0.3548 0.4099 0.049 Uiso 1 1 calc R . . C36 C 0.4371(4) 0.2820(3) 0.3789(3) 0.0432(13) Uani 1 1 d . . . H36A H 0.4945 0.2999 0.3606 0.052 Uiso 1 1 calc R . . C37 C 0.5059(5) 0.1906(3) 0.3288(3) 0.0486(13) Uani 1 1 d . . . H37A H 0.4849 0.1885 0.2745 0.073 Uiso 1 1 calc R . . H37B H 0.5104 0.1532 0.3503 0.073 Uiso 1 1 calc R . . H37C H 0.5705 0.2086 0.3325 0.073 Uiso 1 1 calc R . . C38 C 0.1925(4) 0.3225(3) 0.4776(4) 0.0487(14) Uani 1 1 d . . . H38A H 0.1712 0.3017 0.5244 0.058 Uiso 1 1 calc R . . C39 C 0.2180(6) 0.3811(3) 0.5035(5) 0.0657(19) Uani 1 1 d . . . H39A H 0.2733 0.3799 0.5404 0.099 Uiso 1 1 calc R . . H39B H 0.1607 0.3978 0.5281 0.099 Uiso 1 1 calc R . . H39C H 0.2363 0.4033 0.4586 0.099 Uiso 1 1 calc R . . C310 C 0.1038(5) 0.3212(4) 0.4180(5) 0.077(2) Uani 1 1 d . . . H31A H 0.0901 0.2828 0.4030 0.115 Uiso 1 1 calc R . . H31B H 0.1209 0.3427 0.3722 0.115 Uiso 1 1 calc R . . H31C H 0.0453 0.3372 0.4417 0.115 Uiso 1 1 calc R . . C41 C 0.3755(4) 0.12855(19) 0.6133(3) 0.0292(9) Uani 1 1 d . . . C42 C 0.4040(4) 0.0799(2) 0.6535(3) 0.0354(10) Uani 1 1 d . . . H42A H 0.4700 0.0670 0.6514 0.042 Uiso 1 1 calc R . . C43 C 0.3339(4) 0.0510(2) 0.6966(3) 0.0414(12) Uani 1 1 d . . . H43A H 0.3534 0.0192 0.7251 0.050 Uiso 1 1 calc R . . C44 C 0.2367(5) 0.0682(2) 0.6979(3) 0.0441(13) Uani 1 1 d . . . H44A H 0.1898 0.0481 0.7268 0.053 Uiso 1 1 calc R . . C45 C 0.2079(4) 0.1155(2) 0.6563(4) 0.0444(13) Uani 1 1 d . . . H45A H 0.1413 0.1274 0.6568 0.053 Uiso 1 1 calc R . . C46 C 0.2774(4) 0.1451(2) 0.6141(3) 0.0377(11) Uani 1 1 d . . . H46A H 0.2573 0.1768 0.5856 0.045 Uiso 1 1 calc R . . C51 C 0.5192(4) 0.1135(2) 0.4946(3) 0.0346(10) Uani 1 1 d . . . C52 C 0.6186(5) 0.1119(3) 0.4740(4) 0.0466(13) Uani 1 1 d . . . H52A H 0.6636 0.1374 0.4968 0.056 Uiso 1 1 calc R . . C53 C 0.6523(6) 0.0737(3) 0.4205(4) 0.0624(18) Uani 1 1 d . . . H53A H 0.7193 0.0742 0.4055 0.075 Uiso 1 1 calc R . . C54 C 0.5875(6) 0.0344(3) 0.3887(4) 0.069(2) Uani 1 1 d . . . H54A H 0.6111 0.0076 0.3533 0.083 Uiso 1 1 calc R . . C55 C 0.4886(6) 0.0345(3) 0.4089(4) 0.0572(16) Uani 1 1 d . . . H55A H 0.4444 0.0080 0.3875 0.069 Uiso 1 1 calc R . . C56 C 0.4547(4) 0.0746(2) 0.4616(3) 0.0427(12) Uani 1 1 d . . . H56A H 0.3871 0.0752 0.4748 0.051 Uiso 1 1 calc R . . Ru' Ru 0.91811(3) 0.217008(18) 1.04439(2) 0.03785(10) Uani 1 1 d . . . Fe' Fe 1.09777(6) 0.28612(4) 0.80699(5) 0.04286(18) Uani 1 1 d . . . Cl' Cl 0.84102(10) 0.19432(6) 0.92189(7) 0.0424(3) Uani 1 1 d . . . P' P 0.97524(10) 0.29955(6) 0.98644(8) 0.0368(3) Uani 1 1 d . . . N' N 1.0533(4) 0.1696(2) 0.9994(3) 0.0452(11) Uani 1 1 d . . . C1' C 1.0764(5) 0.1798(3) 0.9130(3) 0.0477(14) Uani 1 1 d . . . H1'A H 1.0118 0.1798 0.8844 0.057 Uiso 1 1 calc R . . C2' C 1.1415(6) 0.1340(4) 0.8756(4) 0.070(2) Uani 1 1 d . . . H2'A H 1.1527 0.1433 0.8214 0.105 Uiso 1 1 calc R . . H2'B H 1.1077 0.0983 0.8786 0.105 Uiso 1 1 calc R . . H2'C H 1.2048 0.1318 0.9032 0.105 Uiso 1 1 calc R . . C3' C 1.1434(5) 0.1800(4) 1.0480(4) 0.0616(19) Uani 1 1 d . . . H3'A H 1.1989 0.1592 1.0271 0.092 Uiso 1 1 calc R . . H3'B H 1.1314 0.1679 1.1010 0.092 Uiso 1 1 calc R . . H3'C H 1.1588 0.2196 1.0477 0.092 Uiso 1 1 calc R . . C4' C 1.0269(6) 0.1087(3) 1.0095(4) 0.0608(18) Uani 1 1 d . . . H4'A H 1.0812 0.0856 0.9915 0.091 Uiso 1 1 calc R . . H4'B H 0.9671 0.1003 0.9794 0.091 Uiso 1 1 calc R . . H4'C H 1.0153 0.1011 1.0641 0.091 Uiso 1 1 calc R . . C11' C 1.0118(6) 0.2419(3) 0.7293(4) 0.0625(18) Uani 1 1 d . . . H11B H 0.9879 0.2053 0.7355 0.075 Uiso 1 1 calc R . . C12' C 0.9635(5) 0.2914(4) 0.7523(4) 0.0614(18) Uani 1 1 d . . . H12B H 0.9018 0.2933 0.7773 0.074 Uiso 1 1 calc R . . C13' C 1.0235(6) 0.3378(3) 0.7316(4) 0.0634(18) Uani 1 1 d . . . H13B H 1.0086 0.3757 0.7397 0.076 Uiso 1 1 calc R . . C14' C 1.1091(6) 0.3162(3) 0.6966(4) 0.0610(18) Uani 1 1 d . . . H14B H 1.1621 0.3375 0.6774 0.073 Uiso 1 1 calc R . . C15' C 1.1024(6) 0.2574(3) 0.6952(3) 0.0587(17) Uani 1 1 d . . . H15B H 1.1501 0.2328 0.6750 0.070 Uiso 1 1 calc R . . C21' C 1.1216(4) 0.2362(2) 0.9020(3) 0.0410(12) Uani 1 1 d . . . C22' C 1.0812(4) 0.2896(2) 0.9243(3) 0.0386(11) Uani 1 1 d . . . C23' C 1.1477(5) 0.3328(3) 0.8991(4) 0.0534(15) Uani 1 1 d . . . H23B H 1.1385 0.3715 0.9052 0.064 Uiso 1 1 calc R . . C24' C 1.2294(5) 0.3066(3) 0.8634(4) 0.0585(17) Uani 1 1 d . . . H24B H 1.2845 0.3249 0.8421 0.070 Uiso 1 1 calc R . . C25' C 1.2149(4) 0.2494(3) 0.8652(4) 0.0547(15) Uani 1 1 d . . . H25B H 1.2594 0.2228 0.8453 0.066 Uiso 1 1 calc R . . C31' C 0.9403(5) 0.2393(3) 1.1719(3) 0.0560(18) Uani 1 1 d . . . C32' C 0.8575(5) 0.2682(3) 1.1385(3) 0.0521(16) Uani 1 1 d . . . H32B H 0.8563 0.3074 1.1406 0.063 Uiso 1 1 calc R . . C33' C 0.7790(4) 0.2403(3) 1.1030(3) 0.0490(15) Uani 1 1 d . . . H33B H 0.7264 0.2611 1.0808 0.059 Uiso 1 1 calc R . . C34' C 0.7763(5) 0.1807(3) 1.0994(3) 0.0509(15) Uani 1 1 d . . . C35' C 0.8580(5) 0.1519(3) 1.1299(3) 0.0491(15) Uani 1 1 d . . . H35B H 0.8582 0.1126 1.1287 0.059 Uiso 1 1 calc R . . C36' C 0.9408(6) 0.1805(3) 1.1627(3) 0.0577(18) Uani 1 1 d . . . H36B H 0.9972 0.1600 1.1786 0.069 Uiso 1 1 calc R . . C37' C 1.0220(6) 0.2673(4) 1.2172(4) 0.071(2) Uani 1 1 d . . . H37D H 1.0041 0.2694 1.2716 0.107 Uiso 1 1 calc R . . H37E H 1.0320 0.3048 1.1971 0.107 Uiso 1 1 calc R . . H37F H 1.0830 0.2460 1.2122 0.107 Uiso 1 1 calc R . . C38' C 0.6852(5) 0.1516(3) 1.0655(4) 0.0589(17) Uani 1 1 d . . . H38B H 0.6625 0.1737 1.0198 0.071 Uiso 1 1 calc R . . C39' C 0.7064(7) 0.0922(4) 1.0367(5) 0.075(2) Uani 1 1 d . . . H39D H 0.6456 0.0759 1.0158 0.113 Uiso 1 1 calc R . . H39E H 0.7310 0.0696 1.0798 0.113 Uiso 1 1 calc R . . H39F H 0.7561 0.0936 0.9963 0.113 Uiso 1 1 calc R . . C3X' C 0.6028(7) 0.1536(5) 1.1247(5) 0.092(3) Uani 1 1 d . . . H3XA H 0.5924 0.1920 1.1410 0.138 Uiso 1 1 calc R . . H3XB H 0.6214 0.1311 1.1696 0.138 Uiso 1 1 calc R . . H3XC H 0.5419 0.1390 1.1015 0.138 Uiso 1 1 calc R . . C41' C 0.8815(4) 0.3403(2) 0.9320(3) 0.0379(11) Uani 1 1 d . . . C42' C 0.9121(5) 0.3880(3) 0.8916(5) 0.0554(16) Uani 1 1 d . . . H42B H 0.9791 0.3993 0.8938 0.066 Uiso 1 1 calc R . . C43' C 0.8429(5) 0.4184(3) 0.8483(5) 0.0616(18) Uani 1 1 d . . . H43B H 0.8641 0.4495 0.8195 0.074 Uiso 1 1 calc R . . C44' C 0.7452(5) 0.4039(3) 0.8468(4) 0.0523(15) Uani 1 1 d . . . H44B H 0.6995 0.4243 0.8159 0.063 Uiso 1 1 calc R . . C45' C 0.7131(4) 0.3592(2) 0.8908(4) 0.0456(13) Uani 1 1 d . . . H45B H 0.6450 0.3504 0.8930 0.055 Uiso 1 1 calc R . . C46' C 0.7823(4) 0.3275(2) 0.9315(3) 0.0393(11) Uani 1 1 d . . . H46B H 0.7605 0.2961 0.9596 0.047 Uiso 1 1 calc R . . C51' C 1.0250(5) 0.3518(3) 1.0547(4) 0.0583(18) Uani 1 1 d . . . C52' C 1.1240(5) 0.3491(4) 1.0810(5) 0.072(2) Uani 1 1 d . . . H52B H 1.1667 0.3212 1.0623 0.086 Uiso 1 1 calc R . . C53' C 1.1588(7) 0.3881(6) 1.1349(7) 0.113(4) Uani 1 1 d . . . H53B H 1.2262 0.3877 1.1505 0.136 Uiso 1 1 calc R . . C54' C 1.0952(8) 0.4272(6) 1.1656(8) 0.136(6) Uani 1 1 d . . . H54B H 1.1188 0.4526 1.2034 0.163 Uiso 1 1 calc R . . C55' C 1.0002(8) 0.4293(5) 1.1421(7) 0.117(5) Uani 1 1 d . . . H55B H 0.9571 0.4555 1.1647 0.140 Uiso 1 1 calc R . . C56' C 0.9637(5) 0.3934(3) 1.0846(5) 0.073(2) Uani 1 1 d . . . H56B H 0.8979 0.3971 1.0660 0.087 Uiso 1 1 calc R . . B B 0.5694(4) 0.3969(3) 0.1914(4) 0.0391(12) Uani 1 1 d . . . C61 C 0.5060(4) 0.3502(2) 0.1401(3) 0.0381(11) Uani 1 1 d . . . C62 C 0.5379(5) 0.3337(3) 0.0660(4) 0.0496(14) Uani 1 1 d . . . H62A H 0.5934 0.3516 0.0446 0.060 Uiso 1 1 calc R . . C63 C 0.4904(6) 0.2920(3) 0.0232(4) 0.0637(18) Uani 1 1 d . . . H63A H 0.5138 0.2824 -0.0263 0.076 Uiso 1 1 calc R . . C64 C 0.4094(6) 0.2648(3) 0.0528(4) 0.0597(17) Uani 1 1 d . . . H64A H 0.3781 0.2360 0.0243 0.072 Uiso 1 1 calc R . . C65 C 0.3747(5) 0.2801(3) 0.1247(4) 0.0549(15) Uani 1 1 d . . . H65A H 0.3182 0.2624 0.1450 0.066 Uiso 1 1 calc R . . C66 C 0.4232(4) 0.3218(2) 0.1675(3) 0.0436(12) Uani 1 1 d . . . H66A H 0.3990 0.3312 0.2169 0.052 Uiso 1 1 calc R . . C71 C 0.4985(4) 0.4243(2) 0.2596(3) 0.0387(11) Uani 1 1 d . . . C72 C 0.5319(4) 0.4310(2) 0.3373(3) 0.0414(12) Uani 1 1 d . . . H72A H 0.5949 0.4172 0.3519 0.050 Uiso 1 1 calc R . . C73 C 0.4738(5) 0.4578(2) 0.3933(4) 0.0478(14) Uani 1 1 d . . . H73A H 0.4994 0.4631 0.4439 0.057 Uiso 1 1 calc R . . C74 C 0.3807(5) 0.4760(2) 0.3748(4) 0.0557(17) Uani 1 1 d . . . H74A H 0.3415 0.4929 0.4131 0.067 Uiso 1 1 calc R . . C75 C 0.3439(5) 0.4696(3) 0.3004(5) 0.0601(17) Uani 1 1 d . . . H75A H 0.2796 0.4825 0.2876 0.072 Uiso 1 1 calc R . . C76 C 0.4022(4) 0.4438(3) 0.2434(4) 0.0507(14) Uani 1 1 d . . . H76A H 0.3757 0.4395 0.1928 0.061 Uiso 1 1 calc R . . C81 C 0.6076(4) 0.4471(2) 0.1317(3) 0.0395(11) Uani 1 1 d . . . C82 C 0.5565(5) 0.4964(3) 0.1161(4) 0.0484(14) Uani 1 1 d . . . H82A H 0.4982 0.5041 0.1437 0.058 Uiso 1 1 calc R . . C83 C 0.5885(6) 0.5348(3) 0.0608(4) 0.0559(16) Uani 1 1 d . . . H83A H 0.5504 0.5671 0.0514 0.067 Uiso 1 1 calc R . . C84 C 0.6741(6) 0.5268(3) 0.0199(4) 0.0632(18) Uani 1 1 d . . . H84A H 0.6956 0.5533 -0.0167 0.076 Uiso 1 1 calc R . . C85 C 0.7280(6) 0.4786(3) 0.0341(5) 0.068(2) Uani 1 1 d . . . H85A H 0.7868 0.4717 0.0067 0.081 Uiso 1 1 calc R . . C86 C 0.6952(5) 0.4401(3) 0.0888(5) 0.0583(17) Uani 1 1 d . . . H86A H 0.7336 0.4078 0.0977 0.070 Uiso 1 1 calc R . . C91 C 0.6637(4) 0.3660(2) 0.2338(3) 0.0414(12) Uani 1 1 d . . . C92 C 0.6625(4) 0.3088(2) 0.2523(3) 0.0419(12) Uani 1 1 d . . . H92A H 0.6079 0.2873 0.2351 0.050 Uiso 1 1 calc R . . C93 C 0.7371(4) 0.2826(3) 0.2941(3) 0.0440(12) Uani 1 1 d . . . H93A H 0.7328 0.2440 0.3037 0.053 Uiso 1 1 calc R . . C94 C 0.8171(5) 0.3118(3) 0.3219(4) 0.0555(16) Uani 1 1 d . . . H94A H 0.8657 0.2942 0.3532 0.067 Uiso 1 1 calc R . . C95 C 0.8254(5) 0.3678(3) 0.3031(4) 0.0571(16) Uani 1 1 d . . . H95A H 0.8819 0.3880 0.3195 0.069 Uiso 1 1 calc R . . C96 C 0.7499(5) 0.3948(3) 0.2596(4) 0.0530(15) Uani 1 1 d . . . H96A H 0.7570 0.4329 0.2474 0.064 Uiso 1 1 calc R . . B' B 0.9364(5) 0.5562(3) 0.6479(4) 0.0401(13) Uani 1 1 d . . . C61' C 0.8902(4) 0.5065(2) 0.5923(3) 0.0415(12) Uani 1 1 d . . . C62' C 0.8067(5) 0.5169(3) 0.5449(4) 0.0556(16) Uani 1 1 d . . . H62B H 0.7783 0.5528 0.5460 0.067 Uiso 1 1 calc R . . C63' C 0.7637(6) 0.4767(3) 0.4962(5) 0.0649(19) Uani 1 1 d . . . H63B H 0.7089 0.4860 0.4642 0.078 Uiso 1 1 calc R . . C64' C 0.8020(6) 0.4228(3) 0.4953(5) 0.072(2) Uani 1 1 d . . . H64B H 0.7742 0.3954 0.4624 0.086 Uiso 1 1 calc R . . C65' C 0.8813(6) 0.4104(3) 0.5435(5) 0.067(2) Uani 1 1 d . . . H65B H 0.9067 0.3738 0.5445 0.081 Uiso 1 1 calc R . . C66' C 0.9250(5) 0.4517(3) 0.5915(4) 0.0549(15) Uani 1 1 d . . . H66B H 0.9793 0.4419 0.6238 0.066 Uiso 1 1 calc R . . C71' C 0.8454(4) 0.5844(3) 0.6964(3) 0.0453(13) Uani 1 1 d . . . C72' C 0.7715(5) 0.5500(4) 0.7307(5) 0.0648(18) Uani 1 1 d . . . H72B H 0.7730 0.5112 0.7219 0.078 Uiso 1 1 calc R . . C73' C 0.6969(6) 0.5725(5) 0.7769(5) 0.078(2) Uani 1 1 d . . . H73B H 0.6503 0.5485 0.7999 0.093 Uiso 1 1 calc R . . C74' C 0.6906(6) 0.6292(5) 0.7894(4) 0.075(2) Uani 1 1 d . . . H74B H 0.6404 0.6438 0.8211 0.090 Uiso 1 1 calc R . . C75' C 0.7585(5) 0.6644(4) 0.7552(4) 0.0637(19) Uani 1 1 d . . . H75B H 0.7539 0.7033 0.7622 0.076 Uiso 1 1 calc R . . C76' C 0.8335(4) 0.6418(3) 0.7105(3) 0.0491(14) Uani 1 1 d . . . H76B H 0.8793 0.6665 0.6882 0.059 Uiso 1 1 calc R . . C81' C 0.9900(4) 0.6066(2) 0.5958(3) 0.0414(12) Uani 1 1 d . . . C82' C 1.0783(5) 0.6338(3) 0.6204(4) 0.0503(14) Uani 1 1 d . . . H82B H 1.1094 0.6220 0.6669 0.060 Uiso 1 1 calc R . . C83' C 1.1212(5) 0.6771(3) 0.5790(4) 0.0577(16) Uani 1 1 d . . . H83B H 1.1806 0.6936 0.5973 0.069 Uiso 1 1 calc R . . C84' C 1.0768(5) 0.6961(3) 0.5109(4) 0.0590(17) Uani 1 1 d . . . H84B H 1.1053 0.7254 0.4822 0.071 Uiso 1 1 calc R . . C85' C 0.9903(6) 0.6714(3) 0.4861(4) 0.067(2) Uani 1 1 d . . . H85B H 0.9589 0.6838 0.4400 0.080 Uiso 1 1 calc R . . C86' C 0.9488(5) 0.6287(3) 0.5277(4) 0.0554(16) Uani 1 1 d . . . H86B H 0.8886 0.6133 0.5090 0.066 Uiso 1 1 calc R . . C91' C 1.0210(4) 0.5304(2) 0.7091(4) 0.0466(14) Uani 1 1 d . . . C92' C 1.1085(5) 0.5073(3) 0.6812(5) 0.0628(19) Uani 1 1 d . . . H92B H 1.1195 0.5083 0.6272 0.075 Uiso 1 1 calc R . . C93' C 1.1805(5) 0.4827(3) 0.7288(6) 0.078(3) Uani 1 1 d . . . H93B H 1.2386 0.4679 0.7071 0.093 Uiso 1 1 calc R . . C94' C 1.1666(6) 0.4802(3) 0.8076(6) 0.077(3) Uani 1 1 d . . . H94B H 1.2146 0.4633 0.8402 0.092 Uiso 1 1 calc R . . C95' C 1.0824(7) 0.5024(3) 0.8380(4) 0.068(2) Uani 1 1 d . . . H95B H 1.0726 0.5008 0.8921 0.081 Uiso 1 1 calc R . . C96' C 1.0099(5) 0.5278(3) 0.7898(4) 0.0513(15) Uani 1 1 d . . . H96B H 0.9528 0.5433 0.8124 0.062 Uiso 1 1 calc R . . O1S O 0.4033(8) 0.4205(4) 0.8694(5) 0.119(3) Uani 1 1 d . . . C1S C 0.4602(10) 0.4415(8) 0.8118(9) 0.138(6) Uani 1 1 d . . . H1SA H 0.5306 0.4409 0.8277 0.166 Uiso 1 1 calc R . . H1SB H 0.4411 0.4802 0.8005 0.166 Uiso 1 1 calc R . . C2S C 0.4436(15) 0.4049(6) 0.7397(11) 0.174(9) Uani 1 1 d . . . H2SA H 0.4838 0.4188 0.6975 0.262 Uiso 1 1 calc R . . H2SB H 0.3739 0.4060 0.7243 0.262 Uiso 1 1 calc R . . H2SC H 0.4625 0.3667 0.7517 0.262 Uiso 1 1 calc R . . C3S C 0.4202(12) 0.4433(6) 0.9384(8) 0.129(5) Uani 1 1 d . . . H3SA H 0.4220 0.4841 0.9325 0.155 Uiso 1 1 calc R . . H3SB H 0.4857 0.4312 0.9577 0.155 Uiso 1 1 calc R . . C4S C 0.3467(10) 0.4291(6) 0.9952(7) 0.114(4) Uani 1 1 d . . . H4SA H 0.3635 0.4470 1.0444 0.170 Uiso 1 1 calc R . . H4SB H 0.3454 0.3888 1.0023 0.170 Uiso 1 1 calc R . . H4SC H 0.2818 0.4419 0.9774 0.170 Uiso 1 1 calc R . . O2S O 0.0684(13) 0.5599(7) 0.2969(7) 0.244(9) Uani 1 1 d . . . C5S C 0.0608(8) 0.5383(5) 0.3576(7) 0.095(3) Uani 1 1 d . . . C6S C 0.0001(12) 0.4913(6) 0.3764(10) 0.146(5) Uani 1 1 d . . . H6SA H -0.0452 0.4835 0.3333 0.219 Uiso 1 1 calc R . . H6SB H -0.0378 0.4996 0.4227 0.219 Uiso 1 1 calc R . . H6SC H 0.0420 0.4590 0.3861 0.219 Uiso 1 1 calc R . . C7S C 0.1320(11) 0.5504(7) 0.4263(9) 0.142(6) Uani 1 1 d . . . H7SA H 0.1729 0.5826 0.4141 0.212 Uiso 1 1 calc R . . H7SB H 0.1743 0.5181 0.4356 0.212 Uiso 1 1 calc R . . H7SC H 0.0938 0.5581 0.4725 0.212 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 Ru 0.03249(18) 0.03219(17) 0.02561(16) 0.00177(15) -0.00109(14) -0.00337(17) Fe 0.0416(4) 0.0348(4) 0.0296(3) 0.0004(3) -0.0094(3) -0.0006(3) Cl 0.0431(7) 0.0420(7) 0.0322(6) -0.0024(5) 0.0045(5) 0.0016(5) P 0.0267(6) 0.0304(6) 0.0255(5) -0.0018(4) -0.0001(4) -0.0013(5) N 0.048(3) 0.035(2) 0.029(2) 0.0031(17) -0.0054(18) -0.0097(19) C1 0.048(3) 0.030(2) 0.030(2) 0.0007(19) -0.003(2) -0.010(2) C2 0.077(5) 0.049(3) 0.053(4) 0.000(3) -0.022(3) -0.028(3) C3 0.041(3) 0.056(3) 0.043(3) 0.002(3) 0.005(2) -0.012(3) C4 0.055(3) 0.035(3) 0.054(3) 0.016(2) -0.011(3) -0.020(2) C11 0.065(4) 0.060(4) 0.033(3) -0.003(2) 0.005(3) 0.010(3) C12 0.046(3) 0.109(6) 0.026(2) -0.008(3) 0.006(2) -0.015(4) C13 0.097(6) 0.061(4) 0.039(3) -0.005(3) 0.004(3) -0.029(4) C14 0.103(6) 0.051(3) 0.030(3) 0.010(2) -0.013(3) 0.003(4) C15 0.060(3) 0.053(3) 0.036(3) -0.012(3) -0.009(2) 0.001(3) C21 0.036(2) 0.038(3) 0.032(2) -0.0050(19) 0.0014(19) 0.000(2) C22 0.035(2) 0.040(3) 0.024(2) -0.0027(19) -0.0013(18) 0.003(2) C23 0.035(3) 0.040(3) 0.044(3) -0.004(2) -0.004(2) 0.011(2) C24 0.039(3) 0.058(4) 0.060(4) -0.005(3) -0.017(3) 0.011(3) C25 0.033(2) 0.054(3) 0.053(3) -0.005(3) -0.010(2) -0.007(3) C31 0.048(3) 0.044(3) 0.026(2) 0.002(2) 0.000(2) 0.005(2) C32 0.043(3) 0.045(3) 0.030(2) 0.004(2) -0.008(2) -0.012(2) C33 0.036(2) 0.047(3) 0.030(2) 0.002(2) -0.0042(19) -0.003(2) C34 0.045(3) 0.049(3) 0.032(3) 0.008(2) -0.005(2) -0.003(2) C35 0.039(3) 0.048(3) 0.035(3) 0.012(2) -0.001(2) -0.002(2) C36 0.048(3) 0.052(3) 0.029(2) 0.002(2) 0.000(2) -0.010(3) C37 0.053(3) 0.054(3) 0.039(3) -0.008(3) 0.011(2) -0.007(3) C38 0.042(3) 0.055(3) 0.049(3) 0.009(3) -0.003(2) 0.009(3) C39 0.069(5) 0.052(4) 0.077(5) 0.002(4) 0.016(4) 0.014(3) C310 0.049(4) 0.111(7) 0.070(5) 0.007(5) -0.014(3) 0.026(4) C41 0.038(2) 0.024(2) 0.026(2) -0.0024(17) 0.0010(18) -0.0076(18) C42 0.036(3) 0.029(2) 0.041(3) 0.005(2) -0.001(2) 0.000(2) C43 0.052(3) 0.030(2) 0.043(3) 0.004(2) 0.001(2) -0.004(2) C44 0.051(3) 0.039(3) 0.043(3) 0.000(2) 0.013(3) -0.008(2) C45 0.038(3) 0.044(3) 0.052(3) 0.005(3) 0.008(2) -0.003(2) C46 0.042(3) 0.036(3) 0.035(3) 0.006(2) -0.005(2) 0.000(2) C51 0.040(3) 0.035(2) 0.028(2) -0.007(2) 0.002(2) 0.002(2) C52 0.045(3) 0.049(3) 0.046(3) -0.011(3) 0.004(2) -0.002(2) C53 0.054(4) 0.080(5) 0.053(4) -0.018(3) 0.015(3) 0.007(3) C54 0.081(5) 0.068(4) 0.060(4) -0.029(4) 0.011(4) 0.008(4) C55 0.071(4) 0.052(4) 0.049(3) -0.020(3) -0.001(3) 0.001(3) C56 0.046(3) 0.044(3) 0.038(3) -0.007(2) -0.003(2) 0.000(2) Ru' 0.0362(2) 0.0479(2) 0.02945(18) 0.00034(18) 0.00167(15) 0.01118(19) Fe' 0.0378(4) 0.0485(4) 0.0425(4) 0.0029(4) 0.0093(3) 0.0016(3) Cl' 0.0475(7) 0.0449(7) 0.0348(6) -0.0032(5) -0.0017(5) 0.0044(6) P' 0.0288(6) 0.0426(7) 0.0389(7) -0.0082(6) -0.0003(5) 0.0029(5) N' 0.046(3) 0.049(3) 0.041(2) 0.005(2) 0.007(2) 0.016(2) C1' 0.054(3) 0.053(3) 0.037(3) 0.005(2) 0.008(2) 0.024(3) C2' 0.080(5) 0.077(5) 0.054(4) 0.008(4) 0.026(4) 0.030(4) C3' 0.054(4) 0.093(5) 0.039(3) 0.007(3) 0.002(3) 0.023(4) C4' 0.076(5) 0.050(3) 0.057(4) 0.016(3) 0.016(3) 0.029(3) C11' 0.082(5) 0.063(4) 0.042(3) -0.003(3) 0.000(3) -0.011(4) C12' 0.050(4) 0.088(5) 0.046(3) -0.003(4) -0.005(3) 0.008(4) C13' 0.075(5) 0.065(4) 0.050(4) 0.013(3) 0.000(3) 0.012(4) C14' 0.070(5) 0.070(4) 0.044(3) 0.014(3) 0.017(3) 0.001(3) C15' 0.078(5) 0.058(4) 0.040(3) 0.003(3) 0.014(3) 0.010(4) C21' 0.032(2) 0.053(3) 0.038(3) -0.003(2) 0.001(2) 0.012(2) C22' 0.028(2) 0.048(3) 0.040(2) -0.006(2) 0.007(2) 0.001(2) C23' 0.038(3) 0.062(4) 0.061(4) -0.003(3) 0.005(3) -0.012(3) C24' 0.036(3) 0.081(5) 0.059(4) 0.002(3) 0.011(3) 0.002(3) C25' 0.037(3) 0.074(4) 0.054(3) 0.005(4) 0.010(2) 0.013(3) C31' 0.057(4) 0.084(5) 0.027(2) -0.008(3) 0.004(2) 0.023(3) C32' 0.048(3) 0.071(4) 0.038(3) -0.009(3) 0.009(2) 0.019(3) C33' 0.044(3) 0.069(4) 0.033(3) 0.006(3) 0.009(2) 0.009(3) C34' 0.046(3) 0.070(4) 0.037(3) 0.007(3) 0.005(2) 0.020(3) C35' 0.046(3) 0.066(4) 0.035(3) 0.017(3) 0.002(2) 0.013(3) C36' 0.071(4) 0.078(5) 0.024(3) 0.009(3) 0.007(3) 0.018(4) C37' 0.063(4) 0.102(6) 0.048(4) -0.013(4) -0.005(3) 0.009(4) C38' 0.046(3) 0.077(5) 0.054(4) 0.018(3) 0.008(3) 0.000(3) C39' 0.068(5) 0.071(5) 0.087(6) 0.020(4) -0.010(4) -0.010(4) C3X' 0.069(5) 0.135(9) 0.072(5) 0.006(6) 0.015(4) -0.013(6) C41' 0.033(2) 0.042(3) 0.038(3) -0.008(2) -0.001(2) 0.003(2) C42' 0.037(3) 0.044(3) 0.085(5) 0.004(3) 0.010(3) -0.003(3) C43' 0.050(4) 0.050(4) 0.085(5) 0.015(3) 0.003(3) 0.006(3) C44' 0.048(3) 0.041(3) 0.068(4) 0.013(3) -0.004(3) 0.010(3) C45' 0.035(3) 0.041(3) 0.060(4) 0.000(3) -0.005(2) -0.001(2) C46' 0.042(3) 0.033(3) 0.043(3) -0.003(2) 0.002(2) 0.003(2) C51' 0.036(3) 0.073(4) 0.066(4) -0.029(4) 0.002(3) -0.003(3) C52' 0.040(3) 0.096(6) 0.080(5) -0.038(5) -0.002(3) 0.003(4) C53' 0.052(5) 0.173(11) 0.115(8) -0.071(8) -0.013(5) -0.011(6) C54' 0.069(6) 0.173(12) 0.165(11) -0.129(10) -0.005(7) -0.012(7) C55' 0.075(6) 0.135(9) 0.140(9) -0.104(8) 0.012(6) 0.003(6) C56' 0.042(3) 0.082(5) 0.093(6) -0.049(5) 0.005(4) 0.000(3) B 0.034(3) 0.039(3) 0.045(3) -0.005(2) 0.000(2) 0.001(2) C61 0.035(3) 0.040(3) 0.040(3) -0.001(2) 0.000(2) 0.005(2) C62 0.052(3) 0.046(3) 0.051(3) -0.010(3) 0.012(3) -0.007(3) C63 0.076(5) 0.065(4) 0.050(4) -0.019(3) 0.011(3) -0.004(4) C64 0.068(4) 0.048(4) 0.062(4) -0.021(3) -0.007(3) -0.006(3) C65 0.054(4) 0.051(3) 0.060(4) 0.006(3) -0.003(3) -0.016(3) C66 0.043(3) 0.050(3) 0.038(3) 0.002(2) -0.003(2) -0.005(2) C71 0.037(3) 0.037(3) 0.042(3) -0.008(2) 0.006(2) -0.007(2) C72 0.047(3) 0.031(2) 0.047(3) 0.001(2) 0.005(2) -0.002(2) C73 0.067(4) 0.029(3) 0.048(3) -0.001(2) 0.015(3) -0.004(3) C74 0.071(4) 0.031(3) 0.066(4) -0.007(3) 0.033(3) -0.005(3) C75 0.041(3) 0.055(4) 0.085(5) -0.009(3) 0.011(3) 0.007(3) C76 0.041(3) 0.053(3) 0.058(4) -0.006(3) -0.004(3) 0.004(3) C81 0.036(3) 0.038(3) 0.045(3) -0.009(2) 0.000(2) -0.003(2) C82 0.054(4) 0.050(3) 0.041(3) -0.003(2) 0.002(3) 0.009(3) C83 0.075(4) 0.043(3) 0.050(3) -0.002(3) -0.001(3) 0.005(3) C84 0.079(5) 0.050(4) 0.061(4) 0.002(3) 0.010(4) -0.016(3) C85 0.064(4) 0.056(4) 0.084(5) 0.005(4) 0.030(4) -0.006(3) C86 0.050(4) 0.045(3) 0.080(5) 0.006(3) 0.022(3) 0.002(3) C91 0.035(3) 0.050(3) 0.040(3) -0.012(2) 0.003(2) 0.002(2) C92 0.044(3) 0.048(3) 0.033(3) -0.005(2) 0.002(2) 0.003(2) C93 0.036(3) 0.053(3) 0.044(3) -0.003(3) 0.004(2) 0.010(2) C94 0.049(3) 0.078(5) 0.040(3) 0.001(3) 0.001(3) 0.013(3) C95 0.044(3) 0.068(4) 0.059(4) -0.015(3) -0.009(3) 0.000(3) C96 0.043(3) 0.047(3) 0.068(4) -0.011(3) -0.005(3) 0.001(3) B' 0.034(3) 0.042(3) 0.044(3) 0.001(3) -0.006(2) -0.001(2) C61' 0.037(3) 0.041(3) 0.047(3) 0.003(2) -0.001(2) -0.003(2) C62' 0.049(3) 0.045(3) 0.072(4) -0.003(3) -0.017(3) -0.005(3) C63' 0.061(4) 0.066(4) 0.067(4) 0.002(4) -0.016(4) -0.022(3) C64' 0.082(5) 0.068(5) 0.065(4) -0.019(4) 0.017(4) -0.036(4) C65' 0.085(5) 0.042(3) 0.075(5) -0.009(3) 0.019(4) -0.003(3) C66' 0.056(4) 0.050(3) 0.059(4) 0.004(3) 0.004(3) 0.004(3) C71' 0.037(3) 0.058(4) 0.041(3) -0.001(3) -0.007(2) 0.009(2) C72' 0.047(4) 0.077(5) 0.071(5) 0.009(4) -0.001(3) 0.001(3) C73' 0.046(4) 0.111(7) 0.076(5) 0.014(5) 0.013(4) -0.002(4) C74' 0.051(4) 0.128(8) 0.047(4) -0.008(4) -0.001(3) 0.022(5) C75' 0.053(4) 0.097(6) 0.040(3) -0.020(3) -0.007(3) 0.018(4) C76' 0.038(3) 0.069(4) 0.040(3) -0.009(3) -0.008(2) 0.005(3) C81' 0.038(3) 0.040(3) 0.046(3) -0.001(2) -0.005(2) 0.005(2) C82' 0.051(3) 0.053(3) 0.046(3) 0.001(3) -0.010(3) -0.006(3) C83' 0.055(4) 0.056(4) 0.062(4) 0.003(3) -0.009(3) -0.015(3) C84' 0.063(4) 0.047(3) 0.067(4) 0.007(3) 0.000(3) -0.010(3) C85' 0.069(4) 0.064(4) 0.066(4) 0.025(4) -0.019(4) -0.009(3) C86' 0.050(3) 0.053(4) 0.062(4) 0.015(3) -0.021(3) -0.011(3) C91' 0.042(3) 0.041(3) 0.057(3) 0.013(3) -0.011(3) -0.007(2) C92' 0.047(4) 0.066(4) 0.075(5) 0.031(4) -0.006(3) 0.000(3) C93' 0.032(3) 0.071(5) 0.130(8) 0.039(5) -0.006(4) -0.002(3) C94' 0.054(4) 0.059(4) 0.116(7) 0.039(5) -0.040(5) -0.015(3) C95' 0.083(5) 0.058(4) 0.061(4) 0.017(3) -0.031(4) -0.021(4) C96' 0.055(4) 0.039(3) 0.060(4) 0.003(3) -0.015(3) -0.011(3) O1S 0.155(8) 0.114(6) 0.088(5) 0.016(4) -0.007(5) -0.023(6) C1S 0.091(8) 0.188(16) 0.136(12) 0.036(12) 0.019(8) 0.018(9) C2S 0.25(2) 0.092(9) 0.185(16) 0.031(10) 0.106(15) 0.074(11) C3S 0.147(12) 0.131(11) 0.107(10) 0.008(8) -0.044(9) -0.016(9) C4S 0.116(9) 0.123(10) 0.101(8) 0.016(7) -0.027(7) -0.006(7) O2S 0.319(19) 0.296(18) 0.114(8) 0.071(10) -0.045(10) -0.186(16) C5S 0.086(7) 0.095(7) 0.106(8) -0.012(6) 0.035(6) 0.000(5) C6S 0.164(13) 0.098(9) 0.175(14) 0.016(10) -0.008(12) -0.026(9) C7S 0.116(10) 0.169(14) 0.140(12) -0.064(11) 0.017(9) -0.005(10) _geom_special_details ; 1) 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. 2) The compound contains two independent Ru complexes (unprimed and primed atom names), two independent BPh4 anions (unprimed and primed atom names), one acetone solvent molecule (O(2s) to C(7s)), and one diethylether solvent molecule (O(1s) to C(4s)) in the asymmetric unit. ; 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 Ru C32 2.186(5) . ? Ru C36 2.214(5) . ? Ru C33 2.216(5) . ? Ru C31 2.249(5) . ? Ru N 2.293(4) . ? Ru C35 2.306(5) . ? Ru C34 2.324(6) . ? Ru P 2.3465(15) . ? Ru Cl 2.3831(16) . ? Fe C22 2.025(5) . ? Fe C11 2.029(6) . ? Fe C21 2.031(5) . ? Fe C15 2.031(5) . ? Fe C12 2.035(6) . ? Fe C24 2.039(7) . ? Fe C13 2.041(7) . ? Fe C23 2.042(5) . ? Fe C14 2.043(6) . ? Fe C25 2.054(6) . ? P C22 1.797(5) . ? P C51 1.835(5) . ? P C41 1.840(5) . ? N C3 1.488(7) . ? N C4 1.502(7) . ? N C1 1.523(6) . ? C1 C21 1.506(7) . ? C1 C2 1.544(7) . ? C1 H1A 0.9900 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2 H2C 0.9700 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 H3C 0.9700 . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C4 H4C 0.9700 . ? C11 C12 1.403(10) . ? C11 C15 1.405(9) . ? C11 H11A 0.9400 . ? C12 C13 1.416(11) . ? C12 H12A 0.9400 . ? C13 C14 1.396(11) . ? C13 H13A 0.9400 . ? C14 C15 1.402(9) . ? C14 H14A 0.9400 . ? C15 H15A 0.9400 . ? C21 C22 1.437(7) . ? C21 C25 1.446(7) . ? C22 C23 1.449(7) . ? C23 C24 1.398(8) . ? C23 H23A 0.9400 . ? C24 C25 1.392(9) . ? C24 H24A 0.9400 . ? C25 H25A 0.9400 . ? C31 C36 1.395(8) . ? C31 C32 1.426(8) . ? C31 C37 1.498(8) . ? C32 C33 1.396(8) . ? C32 H32A 0.9400 . ? C33 C34 1.439(8) . ? C33 H33A 0.9400 . ? C34 C35 1.397(8) . ? C34 C38 1.500(8) . ? C35 C36 1.420(8) . ? C35 H35A 0.9400 . ? C36 H36A 0.9400 . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 H37C 0.9700 . ? C38 C39 1.508(10) . ? C38 C310 1.561(9) . ? C38 H38A 0.9900 . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 H39C 0.9700 . ? C310 H31A 0.9700 . ? C310 H31B 0.9700 . ? C310 H31C 0.9700 . ? C41 C46 1.377(7) . ? C41 C42 1.403(7) . ? C42 C43 1.391(7) . ? C42 H42A 0.9400 . ? C43 C44 1.370(8) . ? C43 H43A 0.9400 . ? C44 C45 1.390(8) . ? C44 H44A 0.9400 . ? C45 C46 1.384(8) . ? C45 H45A 0.9400 . ? C46 H46A 0.9400 . ? C51 C56 1.386(8) . ? C51 C52 1.387(8) . ? C52 C53 1.378(9) . ? C52 H52A 0.9400 . ? C53 C54 1.387(11) . ? C53 H53A 0.9400 . ? C54 C55 1.379(11) . ? C54 H54A 0.9400 . ? C55 C56 1.399(8) . ? C55 H55A 0.9400 . ? C56 H56A 0.9400 . ? Ru' C32' 2.192(6) . ? Ru' C33' 2.208(6) . ? Ru' C36' 2.228(6) . ? Ru' C31' 2.269(6) . ? Ru' N' 2.286(5) . ? Ru' C35' 2.295(6) . ? Ru' C34' 2.309(7) . ? Ru' P' 2.3446(17) . ? Ru' Cl' 2.3931(17) . ? Fe' C12' 2.025(7) . ? Fe' C22' 2.031(5) . ? Fe' C14' 2.034(6) . ? Fe' C23' 2.040(7) . ? Fe' C13' 2.040(7) . ? Fe' C15' 2.041(6) . ? Fe' C21' 2.043(6) . ? Fe' C11' 2.046(7) . ? Fe' C25' 2.050(6) . ? Fe' C24' 2.064(7) . ? P' C22' 1.808(5) . ? P' C51' 1.832(7) . ? P' C41' 1.838(6) . ? N' C3' 1.480(8) . ? N' C4' 1.509(9) . ? N' C1' 1.539(7) . ? C1' C21' 1.493(9) . ? C1' C2' 1.547(9) . ? C1' H1'A 0.9900 . ? C2' H2'A 0.9700 . ? C2' H2'B 0.9700 . ? C2' H2'C 0.9700 . ? C3' H3'A 0.9700 . ? C3' H3'B 0.9700 . ? C3' H3'C 0.9700 . ? C4' H4'A 0.9700 . ? C4' H4'B 0.9700 . ? C4' H4'C 0.9700 . ? C11' C12' 1.407(11) . ? C11' C15' 1.409(10) . ? C11' H11B 0.9400 . ? C12' C13' 1.420(11) . ? C12' H12B 0.9400 . ? C13' C14' 1.404(10) . ? C13' H13B 0.9400 . ? C14' C15' 1.409(10) . ? C14' H14B 0.9400 . ? C15' H15B 0.9400 . ? C21' C22' 1.442(7) . ? C21' C25' 1.447(8) . ? C22' C23' 1.437(8) . ? C23' C24' 1.412(9) . ? C23' H23B 0.9400 . ? C24' C25' 1.382(11) . ? C24' H24B 0.9400 . ? C25' H25B 0.9400 . ? C31' C36' 1.416(11) . ? C31' C32' 1.422(9) . ? C31' C37' 1.495(10) . ? C32' C33' 1.382(9) . ? C32' H32B 0.9400 . ? C33' C34' 1.427(10) . ? C33' H33B 0.9400 . ? C34' C35' 1.392(8) . ? C34' C38' 1.517(10) . ? C35' C36' 1.416(10) . ? C35' H35B 0.9400 . ? C36' H36B 0.9400 . ? C37' H37D 0.9700 . ? C37' H37E 0.9700 . ? C37' H37F 0.9700 . ? C38' C3X' 1.514(10) . ? C38' C39' 1.531(12) . ? C38' H38B 0.9900 . ? C39' H39D 0.9700 . ? C39' H39E 0.9700 . ? C39' H39F 0.9700 . ? C3X' H3XA 0.9700 . ? C3X' H3XB 0.9700 . ? C3X' H3XC 0.9700 . ? C41' C46' 1.368(8) . ? C41' C42' 1.399(9) . ? C42' C43' 1.388(10) . ? C42' H42B 0.9400 . ? C43' C44' 1.358(10) . ? C43' H43B 0.9400 . ? C44' C45' 1.383(9) . ? C44' H44B 0.9400 . ? C45' C46' 1.381(8) . ? C45' H45B 0.9400 . ? C46' H46B 0.9400 . ? C51' C56' 1.394(9) . ? C51' C52' 1.401(9) . ? C52' C53' 1.389(12) . ? C52' H52B 0.9400 . ? C53' C54' 1.378(14) . ? C53' H53B 0.9400 . ? C54' C55' 1.334(14) . ? C54' H54B 0.9400 . ? C55' C56' 1.393(11) . ? C55' H55B 0.9400 . ? C56' H56B 0.9400 . ? B C91 1.629(8) . ? B C61 1.652(8) . ? B C71 1.656(8) . ? B C81 1.665(9) . ? C61 C66 1.391(8) . ? C61 C62 1.404(8) . ? C62 C63 1.389(9) . ? C62 H62A 0.9400 . ? C63 C64 1.371(10) . ? C63 H63A 0.9400 . ? C64 C65 1.375(10) . ? C64 H64A 0.9400 . ? C65 C66 1.396(8) . ? C65 H65A 0.9400 . ? C66 H66A 0.9400 . ? C71 C76 1.399(8) . ? C71 C72 1.411(8) . ? C72 C73 1.402(8) . ? C72 H72A 0.9400 . ? C73 C74 1.357(10) . ? C73 H73A 0.9400 . ? C74 C75 1.372(11) . ? C74 H74A 0.9400 . ? C75 C76 1.406(9) . ? C75 H75A 0.9400 . ? C76 H76A 0.9400 . ? C81 C82 1.389(8) . ? C81 C86 1.407(8) . ? C82 C83 1.393(9) . ? C82 H82A 0.9400 . ? C83 C84 1.371(10) . ? C83 H83A 0.9400 . ? C84 C85 1.383(11) . ? C84 H84A 0.9400 . ? C85 C86 1.391(10) . ? C85 H85A 0.9400 . ? C86 H86A 0.9400 . ? C91 C92 1.403(8) . ? C91 C96 1.413(8) . ? C92 C93 1.376(8) . ? C92 H92A 0.9400 . ? C93 C94 1.361(9) . ? C93 H93A 0.9400 . ? C94 C95 1.382(11) . ? C94 H94A 0.9400 . ? C95 C96 1.408(9) . ? C95 H95A 0.9400 . ? C96 H96A 0.9400 . ? B' C71' 1.636(9) . ? B' C61' 1.641(8) . ? B' C91' 1.655(8) . ? B' C81' 1.671(9) . ? C61' C66' 1.391(9) . ? C61' C62' 1.398(8) . ? C62' C63' 1.395(9) . ? C62' H62B 0.9400 . ? C63' C64' 1.387(12) . ? C63' H63B 0.9400 . ? C64' C65' 1.371(12) . ? C64' H64B 0.9400 . ? C65' C66' 1.409(10) . ? C65' H65B 0.9400 . ? C66' H66B 0.9400 . ? C71' C76' 1.402(9) . ? C71' C72' 1.423(10) . ? C72' C73' 1.396(11) . ? C72' H72B 0.9400 . ? C73' C74' 1.375(13) . ? C73' H73B 0.9400 . ? C74' C75' 1.379(12) . ? C74' H74B 0.9400 . ? C75' C76' 1.386(9) . ? C75' H75B 0.9400 . ? C76' H76B 0.9400 . ? C81' C86' 1.391(8) . ? C81' C82' 1.412(8) . ? C82' C83' 1.386(9) . ? C82' H82B 0.9400 . ? C83' C84' 1.383(10) . ? C83' H83B 0.9400 . ? C84' C85' 1.366(10) . ? C84' H84B 0.9400 . ? C85' C86' 1.369(9) . ? C85' H85B 0.9400 . ? C86' H86B 0.9400 . ? C91' C92' 1.392(10) . ? C91' C96' 1.398(9) . ? C92' C93' 1.387(10) . ? C92' H92B 0.9400 . ? C93' C94' 1.369(14) . ? C93' H93B 0.9400 . ? C94' C95' 1.361(13) . ? C94' H94B 0.9400 . ? C95' C96' 1.407(9) . ? C95' H95B 0.9400 . ? C96' H96B 0.9400 . ? O1S C3S 1.321(14) . ? O1S C1S 1.355(15) . ? C1S C2S 1.53(2) . ? C1S H1SA 0.9800 . ? C1S H1SB 0.9800 . ? C2S H2SA 0.9700 . ? C2S H2SB 0.9700 . ? C2S H2SC 0.9700 . ? C3S C4S 1.439(18) . ? C3S H3SA 0.9800 . ? C3S H3SB 0.9800 . ? C4S H4SA 0.9700 . ? C4S H4SB 0.9700 . ? C4S H4SC 0.9700 . ? O2S C5S 1.169(14) . ? C5S C6S 1.427(16) . ? C5S C7S 1.535(17) . ? C6S H6SA 0.9700 . ? C6S H6SB 0.9700 . ? C6S H6SC 0.9700 . ? C7S H7SA 0.9700 . ? C7S H7SB 0.9700 . ? C7S H7SC 0.9700 . ? 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 C32 Ru C36 66.0(2) . . ? C32 Ru C33 37.0(2) . . ? C36 Ru C33 77.3(2) . . ? C32 Ru C31 37.5(2) . . ? C36 Ru C31 36.4(2) . . ? C33 Ru C31 66.8(2) . . ? C32 Ru N 145.90(19) . . ? C36 Ru N 91.29(19) . . ? C33 Ru N 164.25(18) . . ? C31 Ru N 109.97(19) . . ? C32 Ru C35 77.5(2) . . ? C36 Ru C35 36.6(2) . . ? C33 Ru C35 64.7(2) . . ? C31 Ru C35 65.9(2) . . ? N Ru C35 99.66(18) . . ? C32 Ru C34 66.5(2) . . ? C36 Ru C34 65.0(2) . . ? C33 Ru C34 36.9(2) . . ? C31 Ru C34 78.3(2) . . ? N Ru C34 128.15(19) . . ? C35 Ru C34 35.12(19) . . ? C32 Ru P 88.04(15) . . ? C36 Ru P 132.16(17) . . ? C33 Ru P 106.06(15) . . ? C31 Ru P 99.68(15) . . ? N Ru P 89.63(12) . . ? C35 Ru P 164.83(15) . . ? C34 Ru P 140.92(15) . . ? C32 Ru Cl 127.74(15) . . ? C36 Ru Cl 140.37(17) . . ? C33 Ru Cl 95.75(15) . . ? C31 Ru Cl 162.32(15) . . ? N Ru Cl 86.09(12) . . ? C35 Ru Cl 105.06(15) . . ? C34 Ru Cl 85.95(14) . . ? P Ru Cl 87.41(5) . . ? C22 Fe C11 126.7(2) . . ? C22 Fe C21 41.5(2) . . ? C11 Fe C21 107.7(2) . . ? C22 Fe C15 163.5(2) . . ? C11 Fe C15 40.5(2) . . ? C21 Fe C15 125.0(2) . . ? C22 Fe C12 109.1(2) . . ? C11 Fe C12 40.4(3) . . ? C21 Fe C12 121.1(3) . . ? C15 Fe C12 67.8(3) . . ? C22 Fe C24 69.1(2) . . ? C11 Fe C24 153.8(3) . . ? C21 Fe C24 69.1(2) . . ? C15 Fe C24 118.7(3) . . ? C12 Fe C24 163.4(3) . . ? C22 Fe C13 121.6(2) . . ? C11 Fe C13 67.9(3) . . ? C21 Fe C13 156.8(3) . . ? C15 Fe C13 67.4(3) . . ? C12 Fe C13 40.7(3) . . ? C24 Fe C13 125.2(3) . . ? C22 Fe C23 41.7(2) . . ? C11 Fe C23 165.2(2) . . ? C21 Fe C23 69.6(2) . . ? C15 Fe C23 152.9(2) . . ? C12 Fe C23 127.7(3) . . ? C24 Fe C23 40.1(2) . . ? C13 Fe C23 108.5(3) . . ? C22 Fe C14 155.2(2) . . ? C11 Fe C14 68.1(3) . . ? C21 Fe C14 161.6(3) . . ? C15 Fe C14 40.3(3) . . ? C12 Fe C14 68.0(3) . . ? C24 Fe C14 106.4(3) . . ? C13 Fe C14 40.0(3) . . ? C23 Fe C14 119.2(3) . . ? C22 Fe C25 69.0(2) . . ? C11 Fe C25 120.6(3) . . ? C21 Fe C25 41.4(2) . . ? C15 Fe C25 107.0(3) . . ? C12 Fe C25 156.3(3) . . ? C24 Fe C25 39.8(3) . . ? C13 Fe C25 160.8(3) . . ? C23 Fe C25 67.6(2) . . ? C14 Fe C25 124.0(3) . . ? C22 P C51 100.7(2) . . ? C22 P C41 107.9(2) . . ? C51 P C41 101.7(2) . . ? C22 P Ru 113.86(18) . . ? C51 P Ru 115.01(18) . . ? C41 P Ru 115.89(17) . . ? C3 N C4 108.5(5) . . ? C3 N C1 109.6(4) . . ? C4 N C1 107.6(4) . . ? C3 N Ru 111.3(3) . . ? C4 N Ru 103.5(3) . . ? C1 N Ru 115.8(3) . . ? C21 C1 N 110.8(4) . . ? C21 C1 C2 110.9(5) . . ? N C1 C2 114.4(4) . . ? C21 C1 H1A 106.8 . . ? N C1 H1A 106.8 . . ? C2 C1 H1A 106.8 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N C3 H3A 109.5 . . ? N C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? N C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N C4 H4A 109.5 . . ? N C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C12 C11 C15 107.8(6) . . ? C12 C11 Fe 70.0(4) . . ? C15 C11 Fe 69.8(3) . . ? C12 C11 H11A 126.1 . . ? C15 C11 H11A 126.1 . . ? Fe C11 H11A 125.6 . . ? C11 C12 C13 107.5(6) . . ? C11 C12 Fe 69.6(4) . . ? C13 C12 Fe 69.9(4) . . ? C11 C12 H12A 126.2 . . ? C13 C12 H12A 126.2 . . ? Fe C12 H12A 125.9 . . ? C14 C13 C12 108.4(6) . . ? C14 C13 Fe 70.1(4) . . ? C12 C13 Fe 69.5(4) . . ? C14 C13 H13A 125.8 . . ? C12 C13 H13A 125.8 . . ? Fe C13 H13A 126.2 . . ? C13 C14 C15 107.7(7) . . ? C13 C14 Fe 69.9(4) . . ? C15 C14 Fe 69.4(3) . . ? C13 C14 H14A 126.2 . . ? C15 C14 H14A 126.2 . . ? Fe C14 H14A 126.1 . . ? C14 C15 C11 108.6(6) . . ? C14 C15 Fe 70.3(3) . . ? C11 C15 Fe 69.7(3) . . ? C14 C15 H15A 125.7 . . ? C11 C15 H15A 125.7 . . ? Fe C15 H15A 125.9 . . ? C22 C21 C25 106.4(5) . . ? C22 C21 C1 128.1(5) . . ? C25 C21 C1 125.4(5) . . ? C22 C21 Fe 69.0(3) . . ? C25 C21 Fe 70.1(3) . . ? C1 C21 Fe 124.2(4) . . ? C21 C22 C23 107.3(4) . . ? C21 C22 P 126.2(4) . . ? C23 C22 P 125.9(4) . . ? C21 C22 Fe 69.5(3) . . ? C23 C22 Fe 69.7(3) . . ? P C22 Fe 133.1(3) . . ? C24 C23 C22 108.0(5) . . ? C24 C23 Fe 69.9(4) . . ? C22 C23 Fe 68.5(3) . . ? C24 C23 H23A 126.0 . . ? C22 C23 H23A 126.0 . . ? Fe C23 H23A 127.2 . . ? C25 C24 C23 109.4(5) . . ? C25 C24 Fe 70.7(4) . . ? C23 C24 Fe 70.1(3) . . ? C25 C24 H24A 125.3 . . ? C23 C24 H24A 125.3 . . ? Fe C24 H24A 125.5 . . ? C24 C25 C21 108.9(5) . . ? C24 C25 Fe 69.5(4) . . ? C21 C25 Fe 68.4(3) . . ? C24 C25 H25A 125.6 . . ? C21 C25 H25A 125.6 . . ? Fe C25 H25A 128.1 . . ? C36 C31 C32 116.3(5) . . ? C36 C31 C37 121.9(5) . . ? C32 C31 C37 121.7(5) . . ? C36 C31 Ru 70.4(3) . . ? C32 C31 Ru 68.8(3) . . ? C37 C31 Ru 134.5(4) . . ? C33 C32 C31 121.1(5) . . ? C33 C32 Ru 72.7(3) . . ? C31 C32 Ru 73.7(3) . . ? C33 C32 H32A 119.5 . . ? C31 C32 H32A 119.5 . . ? Ru C32 H32A 126.0 . . ? C32 C33 C34 121.7(5) . . ? C32 C33 Ru 70.3(3) . . ? C34 C33 Ru 75.7(3) . . ? C32 C33 H33A 119.1 . . ? C34 C33 H33A 119.1 . . ? Ru C33 H33A 126.9 . . ? C35 C34 C33 117.3(6) . . ? C35 C34 C38 123.6(6) . . ? C33 C34 C38 119.1(5) . . ? C35 C34 Ru 71.7(3) . . ? C33 C34 Ru 67.5(3) . . ? C38 C34 Ru 131.9(4) . . ? C34 C35 C36 120.0(6) . . ? C34 C35 Ru 73.2(3) . . ? C36 C35 Ru 68.2(3) . . ? C34 C35 H35A 120.0 . . ? C36 C35 H35A 120.0 . . ? Ru C35 H35A 131.4 . . ? C31 C36 C35 123.4(6) . . ? C31 C36 Ru 73.2(3) . . ? C35 C36 Ru 75.2(3) . . ? C31 C36 H36A 118.3 . . ? C35 C36 H36A 118.3 . . ? Ru C36 H36A 125.0 . . ? C31 C37 H37A 109.5 . . ? C31 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C31 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C34 C38 C39 115.0(6) . . ? C34 C38 C310 107.7(5) . . ? C39 C38 C310 112.3(6) . . ? C34 C38 H38A 107.1 . . ? C39 C38 H38A 107.1 . . ? C310 C38 H38A 107.1 . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C38 C310 H31A 109.5 . . ? C38 C310 H31B 109.5 . . ? H31A C310 H31B 109.5 . . ? C38 C310 H31C 109.5 . . ? H31A C310 H31C 109.5 . . ? H31B C310 H31C 109.5 . . ? C46 C41 C42 119.2(4) . . ? C46 C41 P 122.6(4) . . ? C42 C41 P 118.2(4) . . ? C43 C42 C41 119.4(5) . . ? C43 C42 H42A 120.3 . . ? C41 C42 H42A 120.3 . . ? C44 C43 C42 120.9(5) . . ? C44 C43 H43A 119.5 . . ? C42 C43 H43A 119.5 . . ? C43 C44 C45 119.6(5) . . ? C43 C44 H44A 120.2 . . ? C45 C44 H44A 120.2 . . ? C46 C45 C44 120.0(5) . . ? C46 C45 H45A 120.0 . . ? C44 C45 H45A 120.0 . . ? C41 C46 C45 120.8(5) . . ? C41 C46 H46A 119.6 . . ? C45 C46 H46A 119.6 . . ? C56 C51 C52 118.5(5) . . ? C56 C51 P 120.0(4) . . ? C52 C51 P 121.5(4) . . ? C53 C52 C51 121.0(6) . . ? C53 C52 H52A 119.5 . . ? C51 C52 H52A 119.5 . . ? C52 C53 C54 120.1(6) . . ? C52 C53 H53A 119.9 . . ? C54 C53 H53A 119.9 . . ? C55 C54 C53 120.1(6) . . ? C55 C54 H54A 120.0 . . ? C53 C54 H54A 120.0 . . ? C54 C55 C56 119.2(6) . . ? C54 C55 H55A 120.4 . . ? C56 C55 H55A 120.4 . . ? C51 C56 C55 121.1(6) . . ? C51 C56 H56A 119.4 . . ? C55 C56 H56A 119.4 . . ? C32' Ru' C33' 36.6(2) . . ? C32' Ru' C36' 66.1(3) . . ? C33' Ru' C36' 77.8(2) . . ? C32' Ru' C31' 37.1(2) . . ? C33' Ru' C31' 66.5(2) . . ? C36' Ru' C31' 36.7(3) . . ? C32' Ru' N' 146.2(2) . . ? C33' Ru' N' 164.2(2) . . ? C36' Ru' N' 90.8(2) . . ? C31' Ru' N' 110.4(2) . . ? C32' Ru' C35' 76.7(3) . . ? C33' Ru' C35' 64.6(2) . . ? C36' Ru' C35' 36.4(3) . . ? C31' Ru' C35' 65.5(3) . . ? N' Ru' C35' 99.7(2) . . ? C32' Ru' C34' 65.8(3) . . ? C33' Ru' C34' 36.8(2) . . ? C36' Ru' C34' 65.3(2) . . ? C31' Ru' C34' 77.9(2) . . ? N' Ru' C34' 128.1(2) . . ? C35' Ru' C34' 35.2(2) . . ? C32' Ru' P' 88.3(2) . . ? C33' Ru' P' 105.40(18) . . ? C36' Ru' P' 132.5(2) . . ? C31' Ru' P' 99.9(2) . . ? N' Ru' P' 90.42(14) . . ? C35' Ru' P' 164.39(18) . . ? C34' Ru' P' 140.13(16) . . ? C32' Ru' Cl' 127.84(17) . . ? C33' Ru' Cl' 95.70(17) . . ? C36' Ru' Cl' 139.8(2) . . ? C31' Ru' Cl' 161.87(17) . . ? N' Ru' Cl' 85.81(14) . . ? C35' Ru' Cl' 104.85(18) . . ? C34' Ru' Cl' 85.71(16) . . ? P' Ru' Cl' 87.60(5) . . ? C12' Fe' C22' 110.3(3) . . ? C12' Fe' C14' 67.9(3) . . ? C22' Fe' C14' 156.9(3) . . ? C12' Fe' C23' 127.3(3) . . ? C22' Fe' C23' 41.3(2) . . ? C14' Fe' C23' 120.0(3) . . ? C12' Fe' C13' 40.9(3) . . ? C22' Fe' C13' 123.0(3) . . ? C14' Fe' C13' 40.3(3) . . ? C23' Fe' C13' 108.2(3) . . ? C12' Fe' C15' 67.9(3) . . ? C22' Fe' C15' 162.1(3) . . ? C14' Fe' C15' 40.5(3) . . ? C23' Fe' C15' 154.0(3) . . ? C13' Fe' C15' 68.2(3) . . ? C12' Fe' C21' 122.3(3) . . ? C22' Fe' C21' 41.5(2) . . ? C14' Fe' C21' 159.6(3) . . ? C23' Fe' C21' 69.9(3) . . ? C13' Fe' C21' 158.5(3) . . ? C15' Fe' C21' 123.2(3) . . ? C12' Fe' C11' 40.4(3) . . ? C22' Fe' C11' 126.8(3) . . ? C14' Fe' C11' 67.9(3) . . ? C23' Fe' C11' 164.5(3) . . ? C13' Fe' C11' 68.4(3) . . ? C15' Fe' C11' 40.3(3) . . ? C21' Fe' C11' 107.4(3) . . ? C12' Fe' C25' 157.6(3) . . ? C22' Fe' C25' 68.2(2) . . ? C14' Fe' C25' 122.5(3) . . ? C23' Fe' C25' 67.4(3) . . ? C13' Fe' C25' 159.1(3) . . ? C15' Fe' C25' 106.3(3) . . ? C21' Fe' C25' 41.4(2) . . ? C11' Fe' C25' 121.2(3) . . ? C12' Fe' C24' 162.7(3) . . ? C22' Fe' C24' 68.3(2) . . ? C14' Fe' C24' 106.2(3) . . ? C23' Fe' C24' 40.2(3) . . ? C13' Fe' C24' 124.3(3) . . ? C15' Fe' C24' 118.9(3) . . ? C21' Fe' C24' 68.9(3) . . ? C11' Fe' C24' 154.2(3) . . ? C25' Fe' C24' 39.2(3) . . ? C22' P' C51' 100.6(3) . . ? C22' P' C41' 108.1(3) . . ? C51' P' C41' 101.8(3) . . ? C22' P' Ru' 113.9(2) . . ? C51' P' Ru' 114.9(3) . . ? C41' P' Ru' 115.84(19) . . ? C3' N' C4' 106.8(5) . . ? C3' N' C1' 110.0(5) . . ? C4' N' C1' 108.3(5) . . ? C3' N' Ru' 112.0(4) . . ? C4' N' Ru' 104.5(4) . . ? C1' N' Ru' 114.8(3) . . ? C21' C1' N' 110.7(5) . . ? C21' C1' C2' 110.6(5) . . ? N' C1' C2' 114.3(5) . . ? C21' C1' H1'A 106.9 . . ? N' C1' H1'A 106.9 . . ? C2' C1' H1'A 106.9 . . ? C1' C2' H2'A 109.5 . . ? C1' C2' H2'B 109.5 . . ? H2'A C2' H2'B 109.5 . . ? C1' C2' H2'C 109.5 . . ? H2'A C2' H2'C 109.5 . . ? H2'B C2' H2'C 109.5 . . ? N' C3' H3'A 109.5 . . ? N' C3' H3'B 109.5 . . ? H3'A C3' H3'B 109.5 . . ? N' C3' H3'C 109.5 . . ? H3'A C3' H3'C 109.5 . . ? H3'B C3' H3'C 109.5 . . ? N' C4' H4'A 109.5 . . ? N' C4' H4'B 109.5 . . ? H4'A C4' H4'B 109.5 . . ? N' C4' H4'C 109.5 . . ? H4'A C4' H4'C 109.5 . . ? H4'B C4' H4'C 109.5 . . ? C12' C11' C15' 107.5(7) . . ? C12' C11' Fe' 69.0(4) . . ? C15' C11' Fe' 69.6(4) . . ? C12' C11' H11B 126.2 . . ? C15' C11' H11B 126.2 . . ? Fe' C11' H11B 126.7 . . ? C11' C12' C13' 108.7(6) . . ? C11' C12' Fe' 70.6(4) . . ? C13' C12' Fe' 70.1(4) . . ? C11' C12' H12B 125.6 . . ? C13' C12' H12B 125.6 . . ? Fe' C12' H12B 125.2 . . ? C14' C13' C12' 106.9(7) . . ? C14' C13' Fe' 69.6(4) . . ? C12' C13' Fe' 69.0(4) . . ? C14' C13' H13B 126.6 . . ? C12' C13' H13B 126.6 . . ? Fe' C13' H13B 126.4 . . ? C13' C14' C15' 108.8(7) . . ? C13' C14' Fe' 70.1(4) . . ? C15' C14' Fe' 70.0(4) . . ? C13' C14' H14B 125.6 . . ? C15' C14' H14B 125.6 . . ? Fe' C14' H14B 125.9 . . ? C14' C15' C11' 108.0(6) . . ? C14' C15' Fe' 69.5(4) . . ? C11' C15' Fe' 70.1(4) . . ? C14' C15' H15B 126.0 . . ? C11' C15' H15B 126.0 . . ? Fe' C15' H15B 126.0 . . ? C22' C21' C25' 104.8(5) . . ? C22' C21' C1' 127.6(5) . . ? C25' C21' C1' 127.6(5) . . ? C22' C21' Fe' 68.8(3) . . ? C25' C21' Fe' 69.6(3) . . ? C1' C21' Fe' 124.8(4) . . ? C23' C22' C21' 108.6(5) . . ? C23' C22' P' 125.6(5) . . ? C21' C22' P' 125.2(4) . . ? C23' C22' Fe' 69.7(4) . . ? C21' C22' Fe' 69.7(3) . . ? P' C22' Fe' 133.6(3) . . ? C24' C23' C22' 107.6(6) . . ? C24' C23' Fe' 70.8(4) . . ? C22' C23' Fe' 69.0(3) . . ? C24' C23' H23B 126.2 . . ? C22' C23' H23B 126.2 . . ? Fe' C23' H23B 125.6 . . ? C25' C24' C23' 108.6(6) . . ? C25' C24' Fe' 69.9(4) . . ? C23' C24' Fe' 69.0(4) . . ? C25' C24' H24B 125.7 . . ? C23' C24' H24B 125.7 . . ? Fe' C24' H24B 127.1 . . ? C24' C25' C21' 110.4(6) . . ? C24' C25' Fe' 70.9(4) . . ? C21' C25' Fe' 69.0(3) . . ? C24' C25' H25B 124.8 . . ? C21' C25' H25B 124.8 . . ? Fe' C25' H25B 126.9 . . ? C36' C31' C32' 116.2(7) . . ? C36' C31' C37' 119.9(6) . . ? C32' C31' C37' 123.8(7) . . ? C36' C31' Ru' 70.1(3) . . ? C32' C31' Ru' 68.5(3) . . ? C37' C31' Ru' 133.8(5) . . ? C33' C32' C31' 122.1(7) . . ? C33' C32' Ru' 72.3(3) . . ? C31' C32' Ru' 74.4(3) . . ? C33' C32' H32B 118.9 . . ? C31' C32' H32B 118.9 . . ? Ru' C32' H32B 126.4 . . ? C32' C33' C34' 121.3(6) . . ? C32' C33' Ru' 71.1(3) . . ? C34' C33' Ru' 75.5(4) . . ? C32' C33' H33B 119.4 . . ? C34' C33' H33B 119.4 . . ? Ru' C33' H33B 125.9 . . ? C35' C34' C33' 117.3(7) . . ? C35' C34' C38' 123.0(7) . . ? C33' C34' C38' 119.6(6) . . ? C35' C34' Ru' 71.9(4) . . ? C33' C34' Ru' 67.8(4) . . ? C38' C34' Ru' 133.0(4) . . ? C34' C35' C36' 121.4(7) . . ? C34' C35' Ru' 72.9(4) . . ? C36' C35' Ru' 69.2(4) . . ? C34' C35' H35B 119.3 . . ? C36' C35' H35B 119.3 . . ? Ru' C35' H35B 131.5 . . ? C31' C36' C35' 121.3(7) . . ? C31' C36' Ru' 73.2(4) . . ? C35' C36' Ru' 74.4(3) . . ? C31' C36' H36B 119.4 . . ? C35' C36' H36B 119.4 . . ? Ru' C36' H36B 124.7 . . ? C31' C37' H37D 109.5 . . ? C31' C37' H37E 109.5 . . ? H37D C37' H37E 109.5 . . ? C31' C37' H37F 109.5 . . ? H37D C37' H37F 109.5 . . ? H37E C37' H37F 109.5 . . ? C3X' C38' C34' 108.8(6) . . ? C3X' C38' C39' 112.8(7) . . ? C34' C38' C39' 113.3(6) . . ? C3X' C38' H38B 107.2 . . ? C34' C38' H38B 107.2 . . ? C39' C38' H38B 107.2 . . ? C38' C39' H39D 109.5 . . ? C38' C39' H39E 109.5 . . ? H39D C39' H39E 109.5 . . ? C38' C39' H39F 109.5 . . ? H39D C39' H39F 109.5 . . ? H39E C39' H39F 109.5 . . ? C38' C3X' H3XA 109.5 . . ? C38' C3X' H3XB 109.5 . . ? H3XA C3X' H3XB 109.5 . . ? C38' C3X' H3XC 109.5 . . ? H3XA C3X' H3XC 109.5 . . ? H3XB C3X' H3XC 109.5 . . ? C46' C41' C42' 118.3(5) . . ? C46' C41' P' 123.0(4) . . ? C42' C41' P' 118.6(4) . . ? C43' C42' C41' 119.5(6) . . ? C43' C42' H42B 120.2 . . ? C41' C42' H42B 120.2 . . ? C44' C43' C42' 121.1(6) . . ? C44' C43' H43B 119.4 . . ? C42' C43' H43B 119.4 . . ? C43' C44' C45' 119.7(6) . . ? C43' C44' H44B 120.1 . . ? C45' C44' H44B 120.1 . . ? C46' C45' C44' 119.2(5) . . ? C46' C45' H45B 120.4 . . ? C44' C45' H45B 120.4 . . ? C41' C46' C45' 121.9(5) . . ? C41' C46' H46B 119.0 . . ? C45' C46' H46B 119.0 . . ? C56' C51' C52' 118.5(6) . . ? C56' C51' P' 120.7(5) . . ? C52' C51' P' 120.8(5) . . ? C53' C52' C51' 119.6(8) . . ? C53' C52' H52B 120.2 . . ? C51' C52' H52B 120.2 . . ? C54' C53' C52' 120.4(8) . . ? C54' C53' H53B 119.8 . . ? C52' C53' H53B 119.8 . . ? C55' C54' C53' 120.4(8) . . ? C55' C54' H54B 119.8 . . ? C53' C54' H54B 119.8 . . ? C54' C55' C56' 121.1(8) . . ? C54' C55' H55B 119.5 . . ? C56' C55' H55B 119.5 . . ? C55' C56' C51' 119.9(7) . . ? C55' C56' H56B 120.1 . . ? C51' C56' H56B 120.1 . . ? C91 B C61 108.9(4) . . ? C91 B C71 108.4(5) . . ? C61 B C71 110.2(4) . . ? C91 B C81 111.0(5) . . ? C61 B C81 108.7(4) . . ? C71 B C81 109.6(4) . . ? C66 C61 C62 115.2(5) . . ? C66 C61 B 124.0(5) . . ? C62 C61 B 120.7(5) . . ? C63 C62 C61 122.5(6) . . ? C63 C62 H62A 118.8 . . ? C61 C62 H62A 118.8 . . ? C64 C63 C62 120.4(6) . . ? C64 C63 H63A 119.8 . . ? C62 C63 H63A 119.8 . . ? C63 C64 C65 119.1(6) . . ? C63 C64 H64A 120.4 . . ? C65 C64 H64A 120.4 . . ? C64 C65 C66 120.1(6) . . ? C64 C65 H65A 120.0 . . ? C66 C65 H65A 120.0 . . ? C61 C66 C65 122.7(6) . . ? C61 C66 H66A 118.6 . . ? C65 C66 H66A 118.6 . . ? C76 C71 C72 115.5(5) . . ? C76 C71 B 122.1(5) . . ? C72 C71 B 122.3(5) . . ? C73 C72 C71 121.8(6) . . ? C73 C72 H72A 119.1 . . ? C71 C72 H72A 119.1 . . ? C74 C73 C72 120.5(6) . . ? C74 C73 H73A 119.8 . . ? C72 C73 H73A 119.8 . . ? C73 C74 C75 120.0(6) . . ? C73 C74 H74A 120.0 . . ? C75 C74 H74A 120.0 . . ? C74 C75 C76 120.0(6) . . ? C74 C75 H75A 120.0 . . ? C76 C75 H75A 120.0 . . ? C71 C76 C75 122.1(6) . . ? C71 C76 H76A 119.0 . . ? C75 C76 H76A 119.0 . . ? C82 C81 C86 114.6(5) . . ? C82 C81 B 125.1(5) . . ? C86 C81 B 120.2(5) . . ? C81 C82 C83 122.3(6) . . ? C81 C82 H82A 118.9 . . ? C83 C82 H82A 118.9 . . ? C84 C83 C82 121.9(6) . . ? C84 C83 H83A 119.1 . . ? C82 C83 H83A 119.1 . . ? C83 C84 C85 117.8(7) . . ? C83 C84 H84A 121.1 . . ? C85 C84 H84A 121.1 . . ? C84 C85 C86 120.1(7) . . ? C84 C85 H85A 120.0 . . ? C86 C85 H85A 120.0 . . ? C85 C86 C81 123.3(6) . . ? C85 C86 H86A 118.3 . . ? C81 C86 H86A 118.3 . . ? C92 C91 C96 114.6(5) . . ? C92 C91 B 122.1(5) . . ? C96 C91 B 123.2(5) . . ? C93 C92 C91 123.4(6) . . ? C93 C92 H92A 118.3 . . ? C91 C92 H92A 118.3 . . ? C94 C93 C92 121.0(6) . . ? C94 C93 H93A 119.5 . . ? C92 C93 H93A 119.5 . . ? C93 C94 C95 118.7(6) . . ? C93 C94 H94A 120.6 . . ? C95 C94 H94A 120.6 . . ? C94 C95 C96 120.6(6) . . ? C94 C95 H95A 119.7 . . ? C96 C95 H95A 119.7 . . ? C95 C96 C91 121.5(6) . . ? C95 C96 H96A 119.2 . . ? C91 C96 H96A 119.2 . . ? C71' B' C61' 108.4(5) . . ? C71' B' C91' 110.0(5) . . ? C61' B' C91' 110.5(5) . . ? C71' B' C81' 107.9(5) . . ? C61' B' C81' 111.9(5) . . ? C91' B' C81' 108.1(4) . . ? C66' C61' C62' 115.4(6) . . ? C66' C61' B' 124.3(5) . . ? C62' C61' B' 120.2(5) . . ? C63' C62' C61' 123.2(6) . . ? C63' C62' H62B 118.4 . . ? C61' C62' H62B 118.4 . . ? C64' C63' C62' 119.8(7) . . ? C64' C63' H63B 120.1 . . ? C62' C63' H63B 120.1 . . ? C65' C64' C63' 118.7(7) . . ? C65' C64' H64B 120.7 . . ? C63' C64' H64B 120.7 . . ? C64' C65' C66' 121.0(7) . . ? C64' C65' H65B 119.5 . . ? C66' C65' H65B 119.5 . . ? C61' C66' C65' 121.9(7) . . ? C61' C66' H66B 119.1 . . ? C65' C66' H66B 119.1 . . ? C76' C71' C72' 114.3(6) . . ? C76' C71' B' 125.4(6) . . ? C72' C71' B' 120.2(6) . . ? C73' C72' C71' 121.6(8) . . ? C73' C72' H72B 119.2 . . ? C71' C72' H72B 119.2 . . ? C74' C73' C72' 120.9(8) . . ? C74' C73' H73B 119.5 . . ? C72' C73' H73B 119.5 . . ? C73' C74' C75' 119.5(7) . . ? C73' C74' H74B 120.2 . . ? C75' C74' H74B 120.2 . . ? C74' C75' C76' 119.2(8) . . ? C74' C75' H75B 120.4 . . ? C76' C75' H75B 120.4 . . ? C75' C76' C71' 124.3(7) . . ? C75' C76' H76B 117.9 . . ? C71' C76' H76B 117.9 . . ? C86' C81' C82' 113.5(5) . . ? C86' C81' B' 123.7(5) . . ? C82' C81' B' 122.7(5) . . ? C83' C82' C81' 123.1(6) . . ? C83' C82' H82B 118.4 . . ? C81' C82' H82B 118.4 . . ? C84' C83' C82' 120.0(6) . . ? C84' C83' H83B 120.0 . . ? C82' C83' H83B 120.0 . . ? C85' C84' C83' 118.4(6) . . ? C85' C84' H84B 120.8 . . ? C83' C84' H84B 120.8 . . ? C84' C85' C86' 120.8(6) . . ? C84' C85' H85B 119.6 . . ? C86' C85' H85B 119.6 . . ? C85' C86' C81' 124.1(6) . . ? C85' C86' H86B 117.9 . . ? C81' C86' H86B 117.9 . . ? C92' C91' C96' 115.2(6) . . ? C92' C91' B' 120.4(6) . . ? C96' C91' B' 124.3(6) . . ? C93' C92' C91' 123.4(8) . . ? C93' C92' H92B 118.3 . . ? C91' C92' H92B 118.3 . . ? C94' C93' C92' 119.8(8) . . ? C94' C93' H93B 120.1 . . ? C92' C93' H93B 120.1 . . ? C95' C94' C93' 119.2(7) . . ? C95' C94' H94B 120.4 . . ? C93' C94' H94B 120.4 . . ? C94' C95' C96' 121.0(8) . . ? C94' C95' H95B 119.5 . . ? C96' C95' H95B 119.5 . . ? C91' C96' C95' 121.3(7) . . ? C91' C96' H96B 119.4 . . ? C95' C96' H96B 119.4 . . ? C3S O1S C1S 114.2(13) . . ? O1S C1S C2S 107.5(14) . . ? O1S C1S H1SA 110.2 . . ? C2S C1S H1SA 110.2 . . ? O1S C1S H1SB 110.2 . . ? C2S C1S H1SB 110.2 . . ? H1SA C1S H1SB 108.5 . . ? C1S C2S H2SA 109.5 . . ? C1S C2S H2SB 109.5 . . ? H2SA C2S H2SB 109.5 . . ? C1S C2S H2SC 109.5 . . ? H2SA C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? O1S C3S C4S 113.6(12) . . ? O1S C3S H3SA 108.8 . . ? C4S C3S H3SA 108.8 . . ? O1S C3S H3SB 108.8 . . ? C4S C3S H3SB 108.8 . . ? H3SA C3S H3SB 107.7 . . ? C3S C4S H4SA 109.5 . . ? C3S C4S H4SB 109.5 . . ? H4SA C4S H4SB 109.5 . . ? C3S C4S H4SC 109.5 . . ? H4SA C4S H4SC 109.5 . . ? H4SB C4S H4SC 109.5 . . ? O2S C5S C6S 127.4(14) . . ? O2S C5S C7S 122.6(13) . . ? C6S C5S C7S 109.1(13) . . ? C5S C6S H6SA 109.5 . . ? C5S C6S H6SB 109.5 . . ? H6SA C6S H6SB 109.5 . . ? C5S C6S H6SC 109.5 . . ? H6SA C6S H6SC 109.5 . . ? H6SB C6S H6SC 109.5 . . ? C5S C7S H7SA 109.5 . . ? C5S C7S H7SB 109.5 . . ? H7SA C7S H7SB 109.5 . . ? C5S C7S H7SC 109.5 . . ? H7SA C7S H7SC 109.5 . . ? H7SB C7S H7SC 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 C32 Ru P C22 158.1(2) . . . . ? C36 Ru P C22 103.5(3) . . . . ? C33 Ru P C22 -169.2(2) . . . . ? C31 Ru P C22 122.3(2) . . . . ? N Ru P C22 12.1(2) . . . . ? C35 Ru P C22 140.3(5) . . . . ? C34 Ru P C22 -154.3(3) . . . . ? Cl Ru P C22 -73.96(18) . . . . ? C32 Ru P C51 42.6(2) . . . . ? C36 Ru P C51 -11.9(3) . . . . ? C33 Ru P C51 75.3(2) . . . . ? C31 Ru P C51 6.9(2) . . . . ? N Ru P C51 -103.3(2) . . . . ? C35 Ru P C51 24.8(6) . . . . ? C34 Ru P C51 90.2(3) . . . . ? Cl Ru P C51 170.56(19) . . . . ? C32 Ru P C41 -75.8(2) . . . . ? C36 Ru P C41 -130.4(3) . . . . ? C33 Ru P C41 -43.1(2) . . . . ? C31 Ru P C41 -111.6(2) . . . . ? N Ru P C41 138.2(2) . . . . ? C35 Ru P C41 -93.6(6) . . . . ? C34 Ru P C41 -28.2(3) . . . . ? Cl Ru P C41 52.13(17) . . . . ? C32 Ru N C3 -9.6(5) . . . . ? C36 Ru N C3 -55.8(4) . . . . ? C33 Ru N C3 -98.9(7) . . . . ? C31 Ru N C3 -23.9(4) . . . . ? C35 Ru N C3 -91.6(4) . . . . ? C34 Ru N C3 -114.5(4) . . . . ? P Ru N C3 76.3(3) . . . . ? Cl Ru N C3 163.7(3) . . . . ? C32 Ru N C4 106.8(4) . . . . ? C36 Ru N C4 60.5(4) . . . . ? C33 Ru N C4 17.5(8) . . . . ? C31 Ru N C4 92.5(4) . . . . ? C35 Ru N C4 24.8(4) . . . . ? C34 Ru N C4 1.9(4) . . . . ? P Ru N C4 -167.3(3) . . . . ? Cl Ru N C4 -79.9(3) . . . . ? C32 Ru N C1 -135.8(4) . . . . ? C36 Ru N C1 178.0(4) . . . . ? C33 Ru N C1 134.9(6) . . . . ? C31 Ru N C1 -150.0(4) . . . . ? C35 Ru N C1 142.2(4) . . . . ? C34 Ru N C1 119.4(4) . . . . ? P Ru N C1 -49.8(3) . . . . ? Cl Ru N C1 37.6(3) . . . . ? C3 N C1 C21 -53.8(6) . . . . ? C4 N C1 C21 -171.7(4) . . . . ? Ru N C1 C21 73.1(5) . . . . ? C3 N C1 C2 72.3(6) . . . . ? C4 N C1 C2 -45.5(7) . . . . ? Ru N C1 C2 -160.7(4) . . . . ? C22 Fe C11 C12 75.6(5) . . . . ? C21 Fe C11 C12 117.6(4) . . . . ? C15 Fe C11 C12 -118.7(6) . . . . ? C24 Fe C11 C12 -164.0(6) . . . . ? C13 Fe C11 C12 -38.1(4) . . . . ? C23 Fe C11 C12 40.8(11) . . . . ? C14 Fe C11 C12 -81.4(4) . . . . ? C25 Fe C11 C12 161.1(4) . . . . ? C22 Fe C11 C15 -165.7(4) . . . . ? C21 Fe C11 C15 -123.7(4) . . . . ? C12 Fe C11 C15 118.7(6) . . . . ? C24 Fe C11 C15 -45.2(8) . . . . ? C13 Fe C11 C15 80.6(4) . . . . ? C23 Fe C11 C15 159.5(9) . . . . ? C14 Fe C11 C15 37.3(4) . . . . ? C25 Fe C11 C15 -80.2(4) . . . . ? C15 C11 C12 C13 0.0(7) . . . . ? Fe C11 C12 C13 59.9(4) . . . . ? C15 C11 C12 Fe -59.9(4) . . . . ? C22 Fe C12 C11 -124.8(4) . . . . ? C21 Fe C12 C11 -80.6(4) . . . . ? C15 Fe C12 C11 37.9(4) . . . . ? C24 Fe C12 C11 154.7(8) . . . . ? C13 Fe C12 C11 118.6(5) . . . . ? C23 Fe C12 C11 -167.9(3) . . . . ? C14 Fe C12 C11 81.5(4) . . . . ? C25 Fe C12 C11 -43.9(7) . . . . ? C22 Fe C12 C13 116.6(4) . . . . ? C11 Fe C12 C13 -118.6(5) . . . . ? C21 Fe C12 C13 160.8(3) . . . . ? C15 Fe C12 C13 -80.6(4) . . . . ? C24 Fe C12 C13 36.1(10) . . . . ? C23 Fe C12 C13 73.6(4) . . . . ? C14 Fe C12 C13 -37.0(4) . . . . ? C25 Fe C12 C13 -162.5(5) . . . . ? C11 C12 C13 C14 -0.2(7) . . . . ? Fe C12 C13 C14 59.5(5) . . . . ? C11 C12 C13 Fe -59.7(4) . . . . ? C22 Fe C13 C14 157.7(4) . . . . ? C11 Fe C13 C14 -81.7(5) . . . . ? C21 Fe C13 C14 -165.1(5) . . . . ? C15 Fe C13 C14 -37.8(4) . . . . ? C12 Fe C13 C14 -119.6(6) . . . . ? C24 Fe C13 C14 72.3(5) . . . . ? C23 Fe C13 C14 113.6(4) . . . . ? C25 Fe C13 C14 38.7(10) . . . . ? C22 Fe C13 C12 -82.7(4) . . . . ? C11 Fe C13 C12 37.9(4) . . . . ? C21 Fe C13 C12 -45.4(8) . . . . ? C15 Fe C13 C12 81.8(4) . . . . ? C24 Fe C13 C12 -168.1(4) . . . . ? C23 Fe C13 C12 -126.8(4) . . . . ? C14 Fe C13 C12 119.6(6) . . . . ? C25 Fe C13 C12 158.3(7) . . . . ? C12 C13 C14 C15 0.3(8) . . . . ? Fe C13 C14 C15 59.4(5) . . . . ? C12 C13 C14 Fe -59.1(5) . . . . ? C22 Fe C14 C13 -50.4(9) . . . . ? C11 Fe C14 C13 81.3(5) . . . . ? C21 Fe C14 C13 161.2(8) . . . . ? C15 Fe C14 C13 118.9(7) . . . . ? C12 Fe C14 C13 37.6(5) . . . . ? C24 Fe C14 C13 -125.8(5) . . . . ? C23 Fe C14 C13 -84.3(5) . . . . ? C25 Fe C14 C13 -165.7(5) . . . . ? C22 Fe C14 C15 -169.2(5) . . . . ? C11 Fe C14 C15 -37.5(4) . . . . ? C21 Fe C14 C15 42.4(11) . . . . ? C12 Fe C14 C15 -81.2(5) . . . . ? C24 Fe C14 C15 115.3(5) . . . . ? C13 Fe C14 C15 -118.9(7) . . . . ? C23 Fe C14 C15 156.8(4) . . . . ? C25 Fe C14 C15 75.5(5) . . . . ? C13 C14 C15 C11 -0.3(8) . . . . ? Fe C14 C15 C11 59.4(4) . . . . ? C13 C14 C15 Fe -59.7(5) . . . . ? C12 C11 C15 C14 0.2(7) . . . . ? Fe C11 C15 C14 -59.8(5) . . . . ? C12 C11 C15 Fe 60.0(4) . . . . ? C22 Fe C15 C14 164.0(8) . . . . ? C11 Fe C15 C14 119.5(6) . . . . ? C21 Fe C15 C14 -165.0(4) . . . . ? C12 Fe C15 C14 81.7(5) . . . . ? C24 Fe C15 C14 -81.4(5) . . . . ? C13 Fe C15 C14 37.6(5) . . . . ? C23 Fe C15 C14 -49.1(8) . . . . ? C25 Fe C15 C14 -122.9(5) . . . . ? C22 Fe C15 C11 44.4(10) . . . . ? C21 Fe C15 C11 75.5(5) . . . . ? C12 Fe C15 C11 -37.8(4) . . . . ? C24 Fe C15 C11 159.0(4) . . . . ? C13 Fe C15 C11 -82.0(5) . . . . ? C23 Fe C15 C11 -168.7(5) . . . . ? C14 Fe C15 C11 -119.5(6) . . . . ? C25 Fe C15 C11 117.5(4) . . . . ? N C1 C21 C22 -52.3(7) . . . . ? C2 C1 C21 C22 179.6(5) . . . . ? N C1 C21 C25 129.9(5) . . . . ? C2 C1 C21 C25 1.8(7) . . . . ? N C1 C21 Fe -141.3(4) . . . . ? C2 C1 C21 Fe 90.6(5) . . . . ? C11 Fe C21 C22 -126.0(3) . . . . ? C15 Fe C21 C22 -167.2(3) . . . . ? C12 Fe C21 C22 -83.9(4) . . . . ? C24 Fe C21 C22 81.6(3) . . . . ? C13 Fe C21 C22 -51.0(8) . . . . ? C23 Fe C21 C22 38.6(3) . . . . ? C14 Fe C21 C22 160.6(8) . . . . ? C25 Fe C21 C22 117.4(4) . . . . ? C22 Fe C21 C25 -117.4(4) . . . . ? C11 Fe C21 C25 116.6(4) . . . . ? C15 Fe C21 C25 75.3(4) . . . . ? C12 Fe C21 C25 158.7(4) . . . . ? C24 Fe C21 C25 -35.8(4) . . . . ? C13 Fe C21 C25 -168.5(7) . . . . ? C23 Fe C21 C25 -78.8(4) . . . . ? C14 Fe C21 C25 43.2(10) . . . . ? C22 Fe C21 C1 122.6(5) . . . . ? C11 Fe C21 C1 -3.4(5) . . . . ? C15 Fe C21 C1 -44.6(5) . . . . ? C12 Fe C21 C1 38.8(5) . . . . ? C24 Fe C21 C1 -155.8(5) . . . . ? C13 Fe C21 C1 71.6(8) . . . . ? C23 Fe C21 C1 161.3(5) . . . . ? C14 Fe C21 C1 -76.7(10) . . . . ? C25 Fe C21 C1 -119.9(6) . . . . ? C25 C21 C22 C23 0.7(6) . . . . ? C1 C21 C22 C23 -177.4(5) . . . . ? Fe C21 C22 C23 -59.7(3) . . . . ? C25 C21 C22 P -170.5(4) . . . . ? C1 C21 C22 P 11.4(8) . . . . ? Fe C21 C22 P 129.1(4) . . . . ? C25 C21 C22 Fe 60.5(4) . . . . ? C1 C21 C22 Fe -117.6(5) . . . . ? C51 P C22 C21 127.4(4) . . . . ? C41 P C22 C21 -126.4(4) . . . . ? Ru P C22 C21 3.7(5) . . . . ? C51 P C22 C23 -42.2(5) . . . . ? C41 P C22 C23 64.0(5) . . . . ? Ru P C22 C23 -165.8(4) . . . . ? C51 P C22 Fe -137.5(4) . . . . ? C41 P C22 Fe -31.3(4) . . . . ? Ru P C22 Fe 98.9(4) . . . . ? C11 Fe C22 C21 74.2(4) . . . . ? C15 Fe C22 C21 39.6(9) . . . . ? C12 Fe C22 C21 115.8(4) . . . . ? C24 Fe C22 C21 -81.7(3) . . . . ? C13 Fe C22 C21 158.9(4) . . . . ? C23 Fe C22 C21 -118.5(4) . . . . ? C14 Fe C22 C21 -165.6(7) . . . . ? C25 Fe C22 C21 -39.0(3) . . . . ? C11 Fe C22 C23 -167.4(4) . . . . ? C21 Fe C22 C23 118.5(4) . . . . ? C15 Fe C22 C23 158.1(8) . . . . ? C12 Fe C22 C23 -125.7(4) . . . . ? C24 Fe C22 C23 36.7(4) . . . . ? C13 Fe C22 C23 -82.6(4) . . . . ? C14 Fe C22 C23 -47.1(8) . . . . ? C25 Fe C22 C23 79.5(4) . . . . ? C11 Fe C22 P -46.6(5) . . . . ? C21 Fe C22 P -120.8(5) . . . . ? C15 Fe C22 P -81.2(10) . . . . ? C12 Fe C22 P -5.0(5) . . . . ? C24 Fe C22 P 157.4(5) . . . . ? C13 Fe C22 P 38.1(5) . . . . ? C23 Fe C22 P 120.7(5) . . . . ? C14 Fe C22 P 73.6(8) . . . . ? C25 Fe C22 P -159.8(5) . . . . ? C21 C22 C23 C24 0.7(6) . . . . ? P C22 C23 C24 171.9(4) . . . . ? Fe C22 C23 C24 -58.9(4) . . . . ? C21 C22 C23 Fe 59.6(3) . . . . ? P C22 C23 Fe -129.2(4) . . . . ? C22 Fe C23 C24 119.9(5) . . . . ? C11 Fe C23 C24 163.3(9) . . . . ? C21 Fe C23 C24 81.4(4) . . . . ? C15 Fe C23 C24 -46.7(7) . . . . ? C12 Fe C23 C24 -164.4(4) . . . . ? C13 Fe C23 C24 -123.1(4) . . . . ? C14 Fe C23 C24 -80.7(5) . . . . ? C25 Fe C23 C24 36.8(4) . . . . ? C11 Fe C23 C22 43.5(11) . . . . ? C21 Fe C23 C22 -38.4(3) . . . . ? C15 Fe C23 C22 -166.6(5) . . . . ? C12 Fe C23 C22 75.8(4) . . . . ? C24 Fe C23 C22 -119.9(5) . . . . ? C13 Fe C23 C22 117.0(4) . . . . ? C14 Fe C23 C22 159.4(4) . . . . ? C25 Fe C23 C22 -83.1(3) . . . . ? C22 C23 C24 C25 -1.9(7) . . . . ? Fe C23 C24 C25 -60.0(5) . . . . ? C22 C23 C24 Fe 58.0(4) . . . . ? C22 Fe C24 C25 81.9(4) . . . . ? C11 Fe C24 C25 -50.4(7) . . . . ? C21 Fe C24 C25 37.3(3) . . . . ? C15 Fe C24 C25 -82.1(4) . . . . ? C12 Fe C24 C25 168.4(8) . . . . ? C13 Fe C24 C25 -163.5(4) . . . . ? C23 Fe C24 C25 120.1(5) . . . . ? C14 Fe C24 C25 -123.9(4) . . . . ? C22 Fe C24 C23 -38.2(4) . . . . ? C11 Fe C24 C23 -170.5(5) . . . . ? C21 Fe C24 C23 -82.8(4) . . . . ? C15 Fe C24 C23 157.8(4) . . . . ? C12 Fe C24 C23 48.4(10) . . . . ? C13 Fe C24 C23 76.4(5) . . . . ? C14 Fe C24 C23 116.1(4) . . . . ? C25 Fe C24 C23 -120.1(5) . . . . ? C23 C24 C25 C21 2.4(8) . . . . ? Fe C24 C25 C21 -57.2(4) . . . . ? C23 C24 C25 Fe 59.6(5) . . . . ? C22 C21 C25 C24 -1.9(7) . . . . ? C1 C21 C25 C24 176.3(5) . . . . ? Fe C21 C25 C24 57.8(5) . . . . ? C22 C21 C25 Fe -59.7(3) . . . . ? C1 C21 C25 Fe 118.4(5) . . . . ? C22 Fe C25 C24 -82.2(4) . . . . ? C11 Fe C25 C24 156.7(4) . . . . ? C21 Fe C25 C24 -121.2(5) . . . . ? C15 Fe C25 C24 114.7(4) . . . . ? C12 Fe C25 C24 -171.8(5) . . . . ? C13 Fe C25 C24 44.9(9) . . . . ? C23 Fe C25 C24 -37.1(4) . . . . ? C14 Fe C25 C24 73.9(4) . . . . ? C22 Fe C25 C21 39.1(3) . . . . ? C11 Fe C25 C21 -82.1(4) . . . . ? C15 Fe C25 C21 -124.0(3) . . . . ? C12 Fe C25 C21 -50.6(7) . . . . ? C24 Fe C25 C21 121.2(5) . . . . ? C13 Fe C25 C21 166.1(7) . . . . ? C23 Fe C25 C21 84.2(3) . . . . ? C14 Fe C25 C21 -164.9(3) . . . . ? C32 Ru C31 C36 130.0(5) . . . . ? C33 Ru C31 C36 100.3(4) . . . . ? N Ru C31 C36 -63.1(4) . . . . ? C35 Ru C31 C36 28.8(4) . . . . ? C34 Ru C31 C36 63.5(4) . . . . ? P Ru C31 C36 -156.3(3) . . . . ? Cl Ru C31 C36 91.1(6) . . . . ? C36 Ru C31 C32 -130.0(5) . . . . ? C33 Ru C31 C32 -29.7(3) . . . . ? N Ru C31 C32 166.9(3) . . . . ? C35 Ru C31 C32 -101.2(4) . . . . ? C34 Ru C31 C32 -66.5(3) . . . . ? P Ru C31 C32 73.8(3) . . . . ? Cl Ru C31 C32 -38.8(7) . . . . ? C32 Ru C31 C37 -114.2(7) . . . . ? C36 Ru C31 C37 115.9(8) . . . . ? C33 Ru C31 C37 -143.8(6) . . . . ? N Ru C31 C37 52.7(6) . . . . ? C35 Ru C31 C37 144.7(6) . . . . ? C34 Ru C31 C37 179.3(6) . . . . ? P Ru C31 C37 -40.4(6) . . . . ? Cl Ru C31 C37 -153.0(4) . . . . ? C36 C31 C32 C33 3.7(8) . . . . ? C37 C31 C32 C33 -172.4(5) . . . . ? Ru C31 C32 C33 57.4(4) . . . . ? C36 C31 C32 Ru -53.7(5) . . . . ? C37 C31 C32 Ru 130.2(5) . . . . ? C36 Ru C32 C33 -101.0(4) . . . . ? C31 Ru C32 C33 -130.9(5) . . . . ? N Ru C32 C33 -153.2(3) . . . . ? C35 Ru C32 C33 -64.3(3) . . . . ? C34 Ru C32 C33 -29.1(3) . . . . ? P Ru C32 C33 120.4(3) . . . . ? Cl Ru C32 C33 35.2(4) . . . . ? C36 Ru C32 C31 29.9(3) . . . . ? C33 Ru C32 C31 130.9(5) . . . . ? N Ru C32 C31 -22.3(5) . . . . ? C35 Ru C32 C31 66.6(3) . . . . ? C34 Ru C32 C31 101.8(4) . . . . ? P Ru C32 C31 -108.7(3) . . . . ? Cl Ru C32 C31 166.1(3) . . . . ? C31 C32 C33 C34 0.1(8) . . . . ? Ru C32 C33 C34 58.0(5) . . . . ? C31 C32 C33 Ru -57.9(4) . . . . ? C36 Ru C33 C32 66.8(3) . . . . ? C31 Ru C33 C32 30.0(3) . . . . ? N Ru C33 C32 111.3(7) . . . . ? C35 Ru C33 C32 103.3(3) . . . . ? C34 Ru C33 C32 131.9(5) . . . . ? P Ru C33 C32 -63.8(3) . . . . ? Cl Ru C33 C32 -152.7(3) . . . . ? C32 Ru C33 C34 -131.9(5) . . . . ? C36 Ru C33 C34 -65.0(3) . . . . ? C31 Ru C33 C34 -101.8(4) . . . . ? N Ru C33 C34 -20.6(8) . . . . ? C35 Ru C33 C34 -28.6(3) . . . . ? P Ru C33 C34 164.3(3) . . . . ? Cl Ru C33 C34 75.4(3) . . . . ? C32 C33 C34 C35 -2.1(8) . . . . ? Ru C33 C34 C35 53.4(4) . . . . ? C32 C33 C34 C38 177.9(5) . . . . ? Ru C33 C34 C38 -126.6(5) . . . . ? C32 C33 C34 Ru -55.5(4) . . . . ? C32 Ru C34 C35 -102.0(4) . . . . ? C36 Ru C34 C35 -28.7(3) . . . . ? C33 Ru C34 C35 -131.2(5) . . . . ? C31 Ru C34 C35 -64.5(4) . . . . ? N Ru C34 C35 41.8(4) . . . . ? P Ru C34 C35 -155.6(3) . . . . ? Cl Ru C34 C35 123.6(3) . . . . ? C32 Ru C34 C33 29.2(3) . . . . ? C36 Ru C34 C33 102.6(4) . . . . ? C31 Ru C34 C33 66.7(3) . . . . ? N Ru C34 C33 173.0(3) . . . . ? C35 Ru C34 C33 131.2(5) . . . . ? P Ru C34 C33 -24.3(4) . . . . ? Cl Ru C34 C33 -105.2(3) . . . . ? C32 Ru C34 C38 138.9(6) . . . . ? C36 Ru C34 C38 -147.8(6) . . . . ? C33 Ru C34 C38 109.6(7) . . . . ? C31 Ru C34 C38 176.3(6) . . . . ? N Ru C34 C38 -77.3(6) . . . . ? C35 Ru C34 C38 -119.1(7) . . . . ? P Ru C34 C38 85.3(6) . . . . ? Cl Ru C34 C38 4.5(5) . . . . ? C33 C34 C35 C36 0.1(8) . . . . ? C38 C34 C35 C36 -179.9(5) . . . . ? Ru C34 C35 C36 51.5(5) . . . . ? C33 C34 C35 Ru -51.4(4) . . . . ? C38 C34 C35 Ru 128.7(5) . . . . ? C32 Ru C35 C34 66.8(4) . . . . ? C36 Ru C35 C34 133.1(5) . . . . ? C33 Ru C35 C34 29.9(3) . . . . ? C31 Ru C35 C34 104.5(4) . . . . ? N Ru C35 C34 -147.9(3) . . . . ? P Ru C35 C34 85.0(6) . . . . ? Cl Ru C35 C34 -59.4(4) . . . . ? C32 Ru C35 C36 -66.4(4) . . . . ? C33 Ru C35 C36 -103.2(4) . . . . ? C31 Ru C35 C36 -28.7(3) . . . . ? N Ru C35 C36 79.0(4) . . . . ? C34 Ru C35 C36 -133.1(5) . . . . ? P Ru C35 C36 -48.1(7) . . . . ? Cl Ru C35 C36 167.5(3) . . . . ? C32 C31 C36 C35 -5.9(8) . . . . ? C37 C31 C36 C35 170.3(5) . . . . ? Ru C31 C36 C35 -58.8(5) . . . . ? C32 C31 C36 Ru 52.9(4) . . . . ? C37 C31 C36 Ru -130.9(5) . . . . ? C34 C35 C36 C31 4.1(9) . . . . ? Ru C35 C36 C31 57.8(5) . . . . ? C34 C35 C36 Ru -53.7(5) . . . . ? C32 Ru C36 C31 -30.7(4) . . . . ? C33 Ru C36 C31 -67.9(4) . . . . ? N Ru C36 C31 123.0(4) . . . . ? C35 Ru C36 C31 -132.4(5) . . . . ? C34 Ru C36 C31 -104.8(4) . . . . ? P Ru C36 C31 32.3(4) . . . . ? Cl Ru C36 C31 -151.6(3) . . . . ? C32 Ru C36 C35 101.7(4) . . . . ? C33 Ru C36 C35 64.5(3) . . . . ? C31 Ru C36 C35 132.4(5) . . . . ? N Ru C36 C35 -104.6(3) . . . . ? C34 Ru C36 C35 27.6(3) . . . . ? P Ru C36 C35 164.8(3) . . . . ? Cl Ru C36 C35 -19.1(5) . . . . ? C35 C34 C38 C39 -22.3(8) . . . . ? C33 C34 C38 C39 157.8(6) . . . . ? Ru C34 C38 C39 72.9(7) . . . . ? C35 C34 C38 C310 103.9(7) . . . . ? C33 C34 C38 C310 -76.1(7) . . . . ? Ru C34 C38 C310 -161.0(5) . . . . ? C22 P C41 C46 132.2(4) . . . . ? C51 P C41 C46 -122.4(4) . . . . ? Ru P C41 C46 3.1(5) . . . . ? C22 P C41 C42 -48.6(4) . . . . ? C51 P C41 C42 56.8(4) . . . . ? Ru P C41 C42 -177.7(3) . . . . ? C46 C41 C42 C43 -3.2(7) . . . . ? P C41 C42 C43 177.5(4) . . . . ? C41 C42 C43 C44 2.3(8) . . . . ? C42 C43 C44 C45 -0.6(9) . . . . ? C43 C44 C45 C46 -0.2(9) . . . . ? C42 C41 C46 C45 2.4(8) . . . . ? P C41 C46 C45 -178.4(4) . . . . ? C44 C45 C46 C41 -0.7(9) . . . . ? C22 P C51 C56 148.2(5) . . . . ? C41 P C51 C56 37.2(5) . . . . ? Ru P C51 C56 -88.9(5) . . . . ? C22 P C51 C52 -34.8(5) . . . . ? C41 P C51 C52 -145.8(5) . . . . ? Ru P C51 C52 88.1(5) . . . . ? C56 C51 C52 C53 1.6(9) . . . . ? P C51 C52 C53 -175.5(5) . . . . ? C51 C52 C53 C54 -2.6(11) . . . . ? C52 C53 C54 C55 1.8(12) . . . . ? C53 C54 C55 C56 0.0(12) . . . . ? C52 C51 C56 C55 0.2(9) . . . . ? P C51 C56 C55 177.3(5) . . . . ? C54 C55 C56 C51 -1.0(10) . . . . ? C32' Ru' P' C22' 154.5(3) . . . . ? C33' Ru' P' C22' -172.8(3) . . . . ? C36' Ru' P' C22' 99.7(3) . . . . ? C31' Ru' P' C22' 119.1(3) . . . . ? N' Ru' P' C22' 8.2(2) . . . . ? C35' Ru' P' C22' 139.0(6) . . . . ? C34' Ru' P' C22' -157.9(3) . . . . ? Cl' Ru' P' C22' -77.5(2) . . . . ? C32' Ru' P' C51' 39.1(3) . . . . ? C33' Ru' P' C51' 71.9(3) . . . . ? C36' Ru' P' C51' -15.6(3) . . . . ? C31' Ru' P' C51' 3.7(3) . . . . ? N' Ru' P' C51' -107.1(3) . . . . ? C35' Ru' P' C51' 23.6(6) . . . . ? C34' Ru' P' C51' 86.7(3) . . . . ? Cl' Ru' P' C51' 167.1(2) . . . . ? C32' Ru' P' C41' -79.3(3) . . . . ? C33' Ru' P' C41' -46.5(3) . . . . ? C36' Ru' P' C41' -134.0(3) . . . . ? C31' Ru' P' C41' -114.7(2) . . . . ? N' Ru' P' C41' 134.5(2) . . . . ? C35' Ru' P' C41' -94.8(6) . . . . ? C34' Ru' P' C41' -31.7(3) . . . . ? Cl' Ru' P' C41' 48.71(19) . . . . ? C32' Ru' N' C3' -8.4(7) . . . . ? C33' Ru' N' C3' -97.2(9) . . . . ? C36' Ru' N' C3' -53.4(5) . . . . ? C31' Ru' N' C3' -21.6(5) . . . . ? C35' Ru' N' C3' -88.9(5) . . . . ? C34' Ru' N' C3' -112.1(5) . . . . ? P' Ru' N' C3' 79.1(4) . . . . ? Cl' Ru' N' C3' 166.7(4) . . . . ? C32' Ru' N' C4' 106.8(5) . . . . ? C33' Ru' N' C4' 18.0(10) . . . . ? C36' Ru' N' C4' 61.8(4) . . . . ? C31' Ru' N' C4' 93.6(4) . . . . ? C35' Ru' N' C4' 26.3(4) . . . . ? C34' Ru' N' C4' 3.1(5) . . . . ? P' Ru' N' C4' -165.6(4) . . . . ? Cl' Ru' N' C4' -78.1(4) . . . . ? C32' Ru' N' C1' -134.8(5) . . . . ? C33' Ru' N' C1' 136.5(7) . . . . ? C36' Ru' N' C1' -179.7(5) . . . . ? C31' Ru' N' C1' -148.0(4) . . . . ? C35' Ru' N' C1' 144.7(4) . . . . ? C34' Ru' N' C1' 121.6(4) . . . . ? P' Ru' N' C1' -47.2(4) . . . . ? Cl' Ru' N' C1' 40.3(4) . . . . ? C3' N' C1' C21' -52.8(6) . . . . ? C4' N' C1' C21' -169.2(5) . . . . ? Ru' N' C1' C21' 74.6(5) . . . . ? C3' N' C1' C2' 72.9(8) . . . . ? C4' N' C1' C2' -43.5(8) . . . . ? Ru' N' C1' C2' -159.7(5) . . . . ? C22' Fe' C11' C12' 78.0(5) . . . . ? C14' Fe' C11' C12' -81.4(5) . . . . ? C23' Fe' C11' C12' 42.5(13) . . . . ? C13' Fe' C11' C12' -37.9(4) . . . . ? C15' Fe' C11' C12' -119.1(6) . . . . ? C21' Fe' C11' C12' 119.7(4) . . . . ? C25' Fe' C11' C12' 162.9(4) . . . . ? C24' Fe' C11' C12' -162.9(6) . . . . ? C12' Fe' C11' C15' 119.1(6) . . . . ? C22' Fe' C11' C15' -162.9(4) . . . . ? C14' Fe' C11' C15' 37.7(4) . . . . ? C23' Fe' C11' C15' 161.7(10) . . . . ? C13' Fe' C11' C15' 81.3(5) . . . . ? C21' Fe' C11' C15' -121.1(4) . . . . ? C25' Fe' C11' C15' -78.0(5) . . . . ? C24' Fe' C11' C15' -43.7(8) . . . . ? C15' C11' C12' C13' 0.8(8) . . . . ? Fe' C11' C12' C13' 60.0(5) . . . . ? C15' C11' C12' Fe' -59.2(5) . . . . ? C22' Fe' C12' C11' -123.3(4) . . . . ? C14' Fe' C12' C11' 81.4(5) . . . . ? C23' Fe' C12' C11' -166.9(4) . . . . ? C13' Fe' C12' C11' 119.3(6) . . . . ? C15' Fe' C12' C11' 37.6(4) . . . . ? C21' Fe' C12' C11' -78.7(5) . . . . ? C25' Fe' C12' C11' -41.3(9) . . . . ? C24' Fe' C12' C11' 154.5(8) . . . . ? C22' Fe' C12' C13' 117.4(4) . . . . ? C14' Fe' C12' C13' -37.9(4) . . . . ? C23' Fe' C12' C13' 73.8(5) . . . . ? C15' Fe' C12' C13' -81.7(5) . . . . ? C21' Fe' C12' C13' 162.0(4) . . . . ? C11' Fe' C12' C13' -119.3(6) . . . . ? C25' Fe' C12' C13' -160.6(6) . . . . ? C24' Fe' C12' C13' 35.2(11) . . . . ? C11' C12' C13' C14' -0.7(8) . . . . ? Fe' C12' C13' C14' 59.5(5) . . . . ? C11' C12' C13' Fe' -60.3(5) . . . . ? C12' Fe' C13' C14' -118.4(7) . . . . ? C22' Fe' C13' C14' 158.4(4) . . . . ? C23' Fe' C13' C14' 115.2(5) . . . . ? C15' Fe' C13' C14' -37.4(5) . . . . ? C21' Fe' C13' C14' -163.6(7) . . . . ? C11' Fe' C13' C14' -80.9(5) . . . . ? C25' Fe' C13' C14' 41.0(11) . . . . ? C24' Fe' C13' C14' 73.6(6) . . . . ? C22' Fe' C13' C12' -83.3(5) . . . . ? C14' Fe' C13' C12' 118.4(7) . . . . ? C23' Fe' C13' C12' -126.5(4) . . . . ? C15' Fe' C13' C12' 81.0(5) . . . . ? C21' Fe' C13' C12' -45.3(10) . . . . ? C11' Fe' C13' C12' 37.5(4) . . . . ? C25' Fe' C13' C12' 159.3(8) . . . . ? C24' Fe' C13' C12' -168.0(4) . . . . ? C12' C13' C14' C15' 0.3(8) . . . . ? Fe' C13' C14' C15' 59.5(5) . . . . ? C12' C13' C14' Fe' -59.2(5) . . . . ? C12' Fe' C14' C13' 38.4(5) . . . . ? C22' Fe' C14' C13' -51.9(9) . . . . ? C23' Fe' C14' C13' -83.0(5) . . . . ? C15' Fe' C14' C13' 119.8(7) . . . . ? C21' Fe' C14' C13' 162.8(7) . . . . ? C11' Fe' C14' C13' 82.2(5) . . . . ? C25' Fe' C14' C13' -163.9(5) . . . . ? C24' Fe' C14' C13' -124.4(5) . . . . ? C12' Fe' C14' C15' -81.4(5) . . . . ? C22' Fe' C14' C15' -171.7(6) . . . . ? C23' Fe' C14' C15' 157.2(4) . . . . ? C13' Fe' C14' C15' -119.8(7) . . . . ? C21' Fe' C14' C15' 43.0(10) . . . . ? C11' Fe' C14' C15' -37.6(5) . . . . ? C25' Fe' C14' C15' 76.3(5) . . . . ? C24' Fe' C14' C15' 115.8(5) . . . . ? C13' C14' C15' C11' 0.2(8) . . . . ? Fe' C14' C15' C11' 59.7(5) . . . . ? C13' C14' C15' Fe' -59.5(5) . . . . ? C12' C11' C15' C14' -0.6(8) . . . . ? Fe' C11' C15' C14' -59.4(5) . . . . ? C12' C11' C15' Fe' 58.8(5) . . . . ? C12' Fe' C15' C14' 81.4(5) . . . . ? C22' Fe' C15' C14' 169.4(7) . . . . ? C23' Fe' C15' C14' -49.8(9) . . . . ? C13' Fe' C15' C14' 37.2(5) . . . . ? C21' Fe' C15' C14' -163.5(4) . . . . ? C11' Fe' C15' C14' 119.1(7) . . . . ? C25' Fe' C15' C14' -121.4(5) . . . . ? C24' Fe' C15' C14' -80.9(5) . . . . ? C12' Fe' C15' C11' -37.7(5) . . . . ? C22' Fe' C15' C11' 50.3(10) . . . . ? C14' Fe' C15' C11' -119.1(7) . . . . ? C23' Fe' C15' C11' -169.0(6) . . . . ? C13' Fe' C15' C11' -81.9(5) . . . . ? C21' Fe' C15' C11' 77.4(5) . . . . ? C25' Fe' C15' C11' 119.4(5) . . . . ? C24' Fe' C15' C11' 159.9(4) . . . . ? N' C1' C21' C22' -56.0(7) . . . . ? C2' C1' C21' C22' 176.2(6) . . . . ? N' C1' C21' C25' 125.2(6) . . . . ? C2' C1' C21' C25' -2.6(9) . . . . ? N' C1' C21' Fe' -144.9(4) . . . . ? C2' C1' C21' Fe' 87.3(6) . . . . ? C12' Fe' C21' C22' -84.6(4) . . . . ? C14' Fe' C21' C22' 160.3(8) . . . . ? C23' Fe' C21' C22' 37.6(3) . . . . ? C13' Fe' C21' C22' -51.2(9) . . . . ? C15' Fe' C21' C22' -167.8(4) . . . . ? C11' Fe' C21' C22' -126.4(4) . . . . ? C25' Fe' C21' C22' 115.8(5) . . . . ? C24' Fe' C21' C22' 80.7(4) . . . . ? C12' Fe' C21' C25' 159.6(4) . . . . ? C22' Fe' C21' C25' -115.8(5) . . . . ? C14' Fe' C21' C25' 44.5(9) . . . . ? C23' Fe' C21' C25' -78.3(4) . . . . ? C13' Fe' C21' C25' -167.0(8) . . . . ? C15' Fe' C21' C25' 76.4(5) . . . . ? C11' Fe' C21' C25' 117.8(4) . . . . ? C24' Fe' C21' C25' -35.2(4) . . . . ? C12' Fe' C21' C1' 37.3(5) . . . . ? C22' Fe' C21' C1' 121.9(6) . . . . ? C14' Fe' C21' C1' -77.8(9) . . . . ? C23' Fe' C21' C1' 159.4(5) . . . . ? C13' Fe' C21' C1' 70.7(9) . . . . ? C15' Fe' C21' C1' -45.9(5) . . . . ? C11' Fe' C21' C1' -4.5(5) . . . . ? C25' Fe' C21' C1' -122.3(6) . . . . ? C24' Fe' C21' C1' -157.4(5) . . . . ? C25' C21' C22' C23' 1.7(6) . . . . ? C1' C21' C22' C23' -177.3(6) . . . . ? Fe' C21' C22' C23' -59.0(4) . . . . ? C25' C21' C22' P' -169.6(4) . . . . ? C1' C21' C22' P' 11.4(8) . . . . ? Fe' C21' C22' P' 129.7(4) . . . . ? C25' C21' C22' Fe' 60.7(4) . . . . ? C1' C21' C22' Fe' -118.3(6) . . . . ? C51' P' C22' C23' -38.3(6) . . . . ? C41' P' C22' C23' 68.0(6) . . . . ? Ru' P' C22' C23' -161.8(5) . . . . ? C51' P' C22' C21' 131.5(5) . . . . ? C41' P' C22' C21' -122.2(5) . . . . ? Ru' P' C22' C21' 8.0(5) . . . . ? C51' P' C22' Fe' -133.5(5) . . . . ? C41' P' C22' Fe' -27.3(5) . . . . ? Ru' P' C22' Fe' 103.0(4) . . . . ? C12' Fe' C22' C23' -123.9(4) . . . . ? C14' Fe' C22' C23' -42.6(8) . . . . ? C13' Fe' C22' C23' -80.0(5) . . . . ? C15' Fe' C22' C23' 155.2(8) . . . . ? C21' Fe' C22' C23' 119.9(5) . . . . ? C11' Fe' C22' C23' -166.4(4) . . . . ? C25' Fe' C22' C23' 80.1(4) . . . . ? C24' Fe' C22' C23' 37.7(4) . . . . ? C12' Fe' C22' C21' 116.2(4) . . . . ? C14' Fe' C22' C21' -162.5(6) . . . . ? C23' Fe' C22' C21' -119.9(5) . . . . ? C13' Fe' C22' C21' 160.1(4) . . . . ? C15' Fe' C22' C21' 35.2(10) . . . . ? C11' Fe' C22' C21' 73.6(4) . . . . ? C25' Fe' C22' C21' -39.9(4) . . . . ? C24' Fe' C22' C21' -82.3(4) . . . . ? C12' Fe' C22' P' -3.6(5) . . . . ? C14' Fe' C22' P' 77.7(8) . . . . ? C23' Fe' C22' P' 120.3(6) . . . . ? C13' Fe' C22' P' 40.3(6) . . . . ? C15' Fe' C22' P' -84.6(10) . . . . ? C21' Fe' C22' P' -119.8(6) . . . . ? C11' Fe' C22' P' -46.2(6) . . . . ? C25' Fe' C22' P' -159.7(5) . . . . ? C24' Fe' C22' P' 157.9(5) . . . . ? C21' C22' C23' C24' -1.5(7) . . . . ? P' C22' C23' C24' 169.8(5) . . . . ? Fe' C22' C23' C24' -60.5(5) . . . . ? C21' C22' C23' Fe' 59.0(4) . . . . ? P' C22' C23' Fe' -129.7(5) . . . . ? C12' Fe' C23' C24' -163.3(5) . . . . ? C22' Fe' C23' C24' 118.5(6) . . . . ? C14' Fe' C23' C24' -79.4(5) . . . . ? C13' Fe' C23' C24' -121.9(5) . . . . ? C15' Fe' C23' C24' -44.4(9) . . . . ? C21' Fe' C23' C24' 80.8(4) . . . . ? C11' Fe' C23' C24' 163.2(10) . . . . ? C25' Fe' C23' C24' 36.3(4) . . . . ? C12' Fe' C23' C22' 78.2(5) . . . . ? C14' Fe' C23' C22' 162.1(4) . . . . ? C13' Fe' C23' C22' 119.6(4) . . . . ? C15' Fe' C23' C22' -162.9(6) . . . . ? C21' Fe' C23' C22' -37.7(3) . . . . ? C11' Fe' C23' C22' 44.7(13) . . . . ? C25' Fe' C23' C22' -82.2(4) . . . . ? C24' Fe' C23' C22' -118.5(6) . . . . ? C22' C23' C24' C25' 0.6(8) . . . . ? Fe' C23' C24' C25' -58.7(5) . . . . ? C22' C23' C24' Fe' 59.4(4) . . . . ? C12' Fe' C24' C25' 170.6(8) . . . . ? C22' Fe' C24' C25' 81.7(4) . . . . ? C14' Fe' C24' C25' -122.0(4) . . . . ? C23' Fe' C24' C25' 120.4(6) . . . . ? C13' Fe' C24' C25' -162.3(4) . . . . ? C15' Fe' C24' C25' -80.2(5) . . . . ? C21' Fe' C24' C25' 37.0(4) . . . . ? C11' Fe' C24' C25' -49.4(8) . . . . ? C12' Fe' C24' C23' 50.2(11) . . . . ? C22' Fe' C24' C23' -38.7(4) . . . . ? C14' Fe' C24' C23' 117.6(4) . . . . ? C13' Fe' C24' C23' 77.4(5) . . . . ? C15' Fe' C24' C23' 159.5(4) . . . . ? C21' Fe' C24' C23' -83.3(4) . . . . ? C11' Fe' C24' C23' -169.8(6) . . . . ? C25' Fe' C24' C23' -120.4(6) . . . . ? C23' C24' C25' C21' 0.4(8) . . . . ? Fe' C24' C25' C21' -57.8(4) . . . . ? C23' C24' C25' Fe' 58.2(5) . . . . ? C22' C21' C25' C24' -1.3(7) . . . . ? C1' C21' C25' C24' 177.7(6) . . . . ? Fe' C21' C25' C24' 58.9(5) . . . . ? C22' C21' C25' Fe' -60.2(4) . . . . ? C1' C21' C25' Fe' 118.8(6) . . . . ? C12' Fe' C25' C24' -172.6(6) . . . . ? C22' Fe' C25' C24' -82.0(4) . . . . ? C14' Fe' C25' C24' 75.0(5) . . . . ? C23' Fe' C25' C24' -37.1(4) . . . . ? C13' Fe' C25' C24' 44.8(10) . . . . ? C15' Fe' C25' C24' 116.0(4) . . . . ? C21' Fe' C25' C24' -121.9(6) . . . . ? C11' Fe' C25' C24' 157.3(4) . . . . ? C12' Fe' C25' C21' -50.8(8) . . . . ? C22' Fe' C25' C21' 39.9(3) . . . . ? C14' Fe' C25' C21' -163.1(4) . . . . ? C23' Fe' C25' C21' 84.7(4) . . . . ? C13' Fe' C25' C21' 166.7(8) . . . . ? C15' Fe' C25' C21' -122.1(4) . . . . ? C11' Fe' C25' C21' -80.8(4) . . . . ? C24' Fe' C25' C21' 121.9(6) . . . . ? C32' Ru' C31' C36' 130.4(7) . . . . ? C33' Ru' C31' C36' 101.5(5) . . . . ? N' Ru' C31' C36' -61.7(5) . . . . ? C35' Ru' C31' C36' 29.9(4) . . . . ? C34' Ru' C31' C36' 64.7(4) . . . . ? P' Ru' C31' C36' -155.9(4) . . . . ? Cl' Ru' C31' C36' 90.6(7) . . . . ? C33' Ru' C31' C32' -28.9(4) . . . . ? C36' Ru' C31' C32' -130.4(7) . . . . ? N' Ru' C31' C32' 167.9(4) . . . . ? C35' Ru' C31' C32' -100.6(4) . . . . ? C34' Ru' C31' C32' -65.7(4) . . . . ? P' Ru' C31' C32' 73.7(4) . . . . ? Cl' Ru' C31' C32' -39.8(9) . . . . ? C32' Ru' C31' C37' -116.8(9) . . . . ? C33' Ru' C31' C37' -145.7(8) . . . . ? C36' Ru' C31' C37' 112.8(9) . . . . ? N' Ru' C31' C37' 51.1(8) . . . . ? C35' Ru' C31' C37' 142.7(8) . . . . ? C34' Ru' C31' C37' 177.5(8) . . . . ? P' Ru' C31' C37' -43.1(7) . . . . ? Cl' Ru' C31' C37' -156.6(5) . . . . ? C36' C31' C32' C33' 3.8(9) . . . . ? C37' C31' C32' C33' -174.1(6) . . . . ? Ru' C31' C32' C33' 56.7(5) . . . . ? C36' C31' C32' Ru' -53.0(5) . . . . ? C37' C31' C32' Ru' 129.1(6) . . . . ? C36' Ru' C32' C33' -102.1(5) . . . . ? C31' Ru' C32' C33' -132.0(6) . . . . ? N' Ru' C32' C33' -152.7(4) . . . . ? C35' Ru' C32' C33' -65.2(4) . . . . ? C34' Ru' C32' C33' -29.7(4) . . . . ? P' Ru' C32' C33' 119.0(4) . . . . ? Cl' Ru' C32' C33' 33.4(5) . . . . ? C33' Ru' C32' C31' 132.0(6) . . . . ? C36' Ru' C32' C31' 29.9(5) . . . . ? N' Ru' C32' C31' -20.8(7) . . . . ? C35' Ru' C32' C31' 66.8(4) . . . . ? C34' Ru' C32' C31' 102.3(5) . . . . ? P' Ru' C32' C31' -109.0(4) . . . . ? Cl' Ru' C32' C31' 165.4(4) . . . . ? C31' C32' C33' C34' 1.1(9) . . . . ? Ru' C32' C33' C34' 58.8(5) . . . . ? C31' C32' C33' Ru' -57.7(5) . . . . ? C36' Ru' C33' C32' 66.1(4) . . . . ? C31' Ru' C33' C32' 29.3(4) . . . . ? N' Ru' C33' C32' 111.2(8) . . . . ? C35' Ru' C33' C32' 102.1(4) . . . . ? C34' Ru' C33' C32' 130.9(6) . . . . ? P' Ru' C33' C32' -65.0(4) . . . . ? Cl' Ru' C33' C32' -154.1(4) . . . . ? C32' Ru' C33' C34' -130.9(6) . . . . ? C36' Ru' C33' C34' -64.8(4) . . . . ? C31' Ru' C33' C34' -101.6(4) . . . . ? N' Ru' C33' C34' -19.8(10) . . . . ? C35' Ru' C33' C34' -28.8(4) . . . . ? P' Ru' C33' C34' 164.1(3) . . . . ? Cl' Ru' C33' C34' 75.0(3) . . . . ? C32' C33' C34' C35' -2.9(9) . . . . ? Ru' C33' C34' C35' 53.9(5) . . . . ? C32' C33' C34' C38' 175.3(5) . . . . ? Ru' C33' C34' C38' -127.9(5) . . . . ? C32' C33' C34' Ru' -56.7(5) . . . . ? C32' Ru' C34' C35' -101.4(4) . . . . ? C33' Ru' C34' C35' -131.0(6) . . . . ? C36' Ru' C34' C35' -27.8(4) . . . . ? C31' Ru' C34' C35' -64.3(4) . . . . ? N' Ru' C34' C35' 42.3(5) . . . . ? P' Ru' C34' C35' -155.4(3) . . . . ? Cl' Ru' C34' C35' 123.5(4) . . . . ? C32' Ru' C34' C33' 29.6(4) . . . . ? C36' Ru' C34' C33' 103.2(4) . . . . ? C31' Ru' C34' C33' 66.7(4) . . . . ? N' Ru' C34' C33' 173.3(3) . . . . ? C35' Ru' C34' C33' 131.0(6) . . . . ? P' Ru' C34' C33' -24.4(5) . . . . ? Cl' Ru' C34' C33' -105.5(3) . . . . ? C32' Ru' C34' C38' 140.0(7) . . . . ? C33' Ru' C34' C38' 110.4(7) . . . . ? C36' Ru' C34' C38' -146.4(7) . . . . ? C31' Ru' C34' C38' 177.1(7) . . . . ? N' Ru' C34' C38' -76.3(7) . . . . ? C35' Ru' C34' C38' -118.6(8) . . . . ? P' Ru' C34' C38' 86.0(7) . . . . ? Cl' Ru' C34' C38' 5.0(6) . . . . ? C33' C34' C35' C36' -0.4(9) . . . . ? C38' C34' C35' C36' -178.5(5) . . . . ? Ru' C34' C35' C36' 51.5(5) . . . . ? C33' C34' C35' Ru' -51.9(5) . . . . ? C38' C34' C35' Ru' 130.0(6) . . . . ? C32' Ru' C35' C34' 66.8(4) . . . . ? C33' Ru' C35' C34' 30.0(4) . . . . ? C36' Ru' C35' C34' 134.4(6) . . . . ? C31' Ru' C35' C34' 104.4(4) . . . . ? N' Ru' C35' C34' -147.5(4) . . . . ? P' Ru' C35' C34' 82.7(7) . . . . ? Cl' Ru' C35' C34' -59.3(4) . . . . ? C32' Ru' C35' C36' -67.6(4) . . . . ? C33' Ru' C35' C36' -104.4(4) . . . . ? C31' Ru' C35' C36' -30.1(4) . . . . ? N' Ru' C35' C36' 78.1(4) . . . . ? C34' Ru' C35' C36' -134.4(6) . . . . ? P' Ru' C35' C36' -51.7(8) . . . . ? Cl' Ru' C35' C36' 166.3(4) . . . . ? C32' C31' C36' C35' -7.0(9) . . . . ? C37' C31' C36' C35' 171.0(6) . . . . ? Ru' C31' C36' C35' -59.2(5) . . . . ? C32' C31' C36' Ru' 52.2(5) . . . . ? C37' C31' C36' Ru' -129.8(6) . . . . ? C34' C35' C36' C31' 5.5(9) . . . . ? Ru' C35' C36' C31' 58.6(5) . . . . ? C34' C35' C36' Ru' -53.1(5) . . . . ? C32' Ru' C36' C31' -30.2(4) . . . . ? C33' Ru' C36' C31' -66.8(4) . . . . ? N' Ru' C36' C31' 124.4(4) . . . . ? C35' Ru' C36' C31' -130.3(6) . . . . ? C34' Ru' C36' C31' -103.4(5) . . . . ? P' Ru' C36' C31' 33.0(5) . . . . ? Cl' Ru' C36' C31' -151.2(3) . . . . ? C32' Ru' C36' C35' 100.1(4) . . . . ? C33' Ru' C36' C35' 63.5(4) . . . . ? C31' Ru' C36' C35' 130.3(6) . . . . ? N' Ru' C36' C35' -105.3(4) . . . . ? C34' Ru' C36' C35' 26.9(4) . . . . ? P' Ru' C36' C35' 163.4(3) . . . . ? Cl' Ru' C36' C35' -20.9(5) . . . . ? C35' C34' C38' C3X' 102.2(8) . . . . ? C33' C34' C38' C3X' -75.9(8) . . . . ? Ru' C34' C38' C3X' -162.1(6) . . . . ? C35' C34' C38' C39' -24.1(9) . . . . ? C33' C34' C38' C39' 157.8(6) . . . . ? Ru' C34' C38' C39' 71.6(8) . . . . ? C22' P' C41' C46' 136.0(5) . . . . ? C51' P' C41' C46' -118.6(5) . . . . ? Ru' P' C41' C46' 6.9(5) . . . . ? C22' P' C41' C42' -46.6(5) . . . . ? C51' P' C41' C42' 58.9(5) . . . . ? Ru' P' C41' C42' -175.7(4) . . . . ? C46' C41' C42' C43' -4.3(10) . . . . ? P' C41' C42' C43' 178.1(6) . . . . ? C41' C42' C43' C44' 2.5(11) . . . . ? C42' C43' C44' C45' 1.9(12) . . . . ? C43' C44' C45' C46' -4.4(10) . . . . ? C42' C41' C46' C45' 1.8(8) . . . . ? P' C41' C46' C45' 179.2(4) . . . . ? C44' C45' C46' C41' 2.6(9) . . . . ? C22' P' C51' C56' 145.0(7) . . . . ? C41' P' C51' C56' 33.8(8) . . . . ? Ru' P' C51' C56' -92.2(8) . . . . ? C22' P' C51' C52' -38.3(8) . . . . ? C41' P' C51' C52' -149.5(7) . . . . ? Ru' P' C51' C52' 84.5(7) . . . . ? C56' C51' C52' C53' -0.9(15) . . . . ? P' C51' C52' C53' -177.7(9) . . . . ? C51' C52' C53' C54' 4(2) . . . . ? C52' C53' C54' C55' -2(2) . . . . ? C53' C54' C55' C56' -2(3) . . . . ? C54' C55' C56' C51' 5(2) . . . . ? C52' C51' C56' C55' -3.1(15) . . . . ? P' C51' C56' C55' 173.7(9) . . . . ? C91 B C61 C66 94.9(6) . . . . ? C71 B C61 C66 -23.9(7) . . . . ? C81 B C61 C66 -144.1(5) . . . . ? C91 B C61 C62 -80.5(7) . . . . ? C71 B C61 C62 160.7(5) . . . . ? C81 B C61 C62 40.5(7) . . . . ? C66 C61 C62 C63 -0.1(10) . . . . ? B C61 C62 C63 175.7(6) . . . . ? C61 C62 C63 C64 -0.4(12) . . . . ? C62 C63 C64 C65 1.3(12) . . . . ? C63 C64 C65 C66 -1.7(11) . . . . ? C62 C61 C66 C65 -0.3(9) . . . . ? B C61 C66 C65 -175.9(6) . . . . ? C64 C65 C66 C61 1.2(10) . . . . ? C91 B C71 C76 -166.9(5) . . . . ? C61 B C71 C76 -47.8(7) . . . . ? C81 B C71 C76 71.8(7) . . . . ? C91 B C71 C72 15.0(7) . . . . ? C61 B C71 C72 134.1(5) . . . . ? C81 B C71 C72 -106.3(6) . . . . ? C76 C71 C72 C73 -2.7(8) . . . . ? B C71 C72 C73 175.5(5) . . . . ? C71 C72 C73 C74 2.9(8) . . . . ? C72 C73 C74 C75 -1.7(9) . . . . ? C73 C74 C75 C76 0.5(10) . . . . ? C72 C71 C76 C75 1.5(9) . . . . ? B C71 C76 C75 -176.7(6) . . . . ? C74 C75 C76 C71 -0.5(10) . . . . ? C91 B C81 C82 -147.6(5) . . . . ? C61 B C81 C82 92.7(6) . . . . ? C71 B C81 C82 -27.9(7) . . . . ? C91 B C81 C86 36.1(7) . . . . ? C61 B C81 C86 -83.6(7) . . . . ? C71 B C81 C86 155.9(6) . . . . ? C86 C81 C82 C83 1.6(9) . . . . ? B C81 C82 C83 -174.8(6) . . . . ? C81 C82 C83 C84 -1.7(10) . . . . ? C82 C83 C84 C85 1.0(11) . . . . ? C83 C84 C85 C86 -0.4(12) . . . . ? C84 C85 C86 C81 0.5(13) . . . . ? C82 C81 C86 C85 -1.1(10) . . . . ? B C81 C86 C85 175.6(7) . . . . ? C61 B C91 C92 -26.5(7) . . . . ? C71 B C91 C92 93.5(6) . . . . ? C81 B C91 C92 -146.1(5) . . . . ? C61 B C91 C96 157.9(5) . . . . ? C71 B C91 C96 -82.1(7) . . . . ? C81 B C91 C96 38.3(7) . . . . ? C96 C91 C92 C93 2.0(8) . . . . ? B C91 C92 C93 -174.0(5) . . . . ? C91 C92 C93 C94 1.4(9) . . . . ? C92 C93 C94 C95 -4.0(9) . . . . ? C93 C94 C95 C96 3.3(10) . . . . ? C94 C95 C96 C91 0.1(10) . . . . ? C92 C91 C96 C95 -2.6(9) . . . . ? B C91 C96 C95 173.3(6) . . . . ? C71' B' C61' C66' -126.8(6) . . . . ? C91' B' C61' C66' -6.2(8) . . . . ? C81' B' C61' C66' 114.3(6) . . . . ? C71' B' C61' C62' 49.2(7) . . . . ? C91' B' C61' C62' 169.8(6) . . . . ? C81' B' C61' C62' -69.7(7) . . . . ? C66' C61' C62' C63' -3.7(10) . . . . ? B' C61' C62' C63' 180.0(7) . . . . ? C61' C62' C63' C64' 2.1(12) . . . . ? C62' C63' C64' C65' 0.7(12) . . . . ? C63' C64' C65' C66' -1.8(11) . . . . ? C62' C61' C66' C65' 2.6(10) . . . . ? B' C61' C66' C65' 178.8(6) . . . . ? C64' C65' C66' C61' 0.1(11) . . . . ? C61' B' C71' C76' -138.9(6) . . . . ? C91' B' C71' C76' 100.2(6) . . . . ? C81' B' C71' C76' -17.5(7) . . . . ? C61' B' C71' C72' 43.2(7) . . . . ? C91' B' C71' C72' -77.7(7) . . . . ? C81' B' C71' C72' 164.6(5) . . . . ? C76' C71' C72' C73' -2.6(10) . . . . ? B' C71' C72' C73' 175.5(6) . . . . ? C71' C72' C73' C74' 1.7(12) . . . . ? C72' C73' C74' C75' 0.5(12) . . . . ? C73' C74' C75' C76' -1.7(11) . . . . ? C74' C75' C76' C71' 0.6(10) . . . . ? C72' C71' C76' C75' 1.5(9) . . . . ? B' C71' C76' C75' -176.5(5) . . . . ? C71' B' C81' C86' -76.1(7) . . . . ? C61' B' C81' C86' 43.1(8) . . . . ? C91' B' C81' C86' 165.0(6) . . . . ? C71' B' C81' C82' 98.8(6) . . . . ? C61' B' C81' C82' -142.0(6) . . . . ? C91' B' C81' C82' -20.1(8) . . . . ? C86' C81' C82' C83' -2.1(10) . . . . ? B' C81' C82' C83' -177.4(6) . . . . ? C81' C82' C83' C84' 1.0(11) . . . . ? C82' C83' C84' C85' 0.3(11) . . . . ? C83' C84' C85' C86' -0.2(12) . . . . ? C84' C85' C86' C81' -1.1(13) . . . . ? C82' C81' C86' C85' 2.2(11) . . . . ? B' C81' C86' C85' 177.5(7) . . . . ? C71' B' C91' C92' -176.1(6) . . . . ? C61' B' C91' C92' 64.2(7) . . . . ? C81' B' C91' C92' -58.5(7) . . . . ? C71' B' C91' C96' 6.7(8) . . . . ? C61' B' C91' C96' -113.0(6) . . . . ? C81' B' C91' C96' 124.2(6) . . . . ? C96' C91' C92' C93' 0.4(10) . . . . ? B' C91' C92' C93' -177.1(7) . . . . ? C91' C92' C93' C94' 0.4(12) . . . . ? C92' C93' C94' C95' -0.7(12) . . . . ? C93' C94' C95' C96' 0.1(11) . . . . ? C92' C91' C96' C95' -1.0(9) . . . . ? B' C91' C96' C95' 176.4(6) . . . . ? C94' C95' C96' C91' 0.8(10) . . . . ? C3S O1S C1S C2S 171.3(13) . . . . ? C1S O1S C3S C4S 168.3(12) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.946 _refine_diff_density_min -0.512 _refine_diff_density_rms 0.071 #========================================================================= # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];,./ #========================================================================= # END of CIF #========================================================================= data_kiqf514 #(KM internal code 514.kiqfj3fr) _database_code_CSD 164453 # #========================================================================= #data_global #========================================================================= _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' # 1. SUBMISSION DETAILS _publ_contact_author ; Kurt Mereiter Institute of Mineralogy, Crystallography and Structural Chemistry Vienna University of Technology Getreidemarkt 9 A-1060 Vienna Austria ; _publ_contact_author_phone '++43 1 58801-17111' _publ_contact_author_fax '++43 1 58801-17199' _publ_contact_author_email 'Kurt.Mereiter+e171@tuwien.ac.at' loop_ _publ_author_name 'Standfest-Hauser, Christina' 'Christian Slugovc' 'Kurt Mereiter' 'Roland Schmid' 'Karl Kirchner' 'Li Xiao' 'Walter Weissensteiner' _publ_contact_letter ; The subsequent crystal structure data are to be deposited in context with the manuscript submission specified below. The paper contains two crystal structures with the following CIF-codes: Compound code in text: 2b.CHCl3 = kiqf514 = ** this file Compound code in text: 4b'.1/2(CH3)2CO.1/2(C2H5)2O = kism632 Journal Dalton Transactions Title Hydrogen-Transfer Catalysis with Halfsandwich Ru(II) Aminophosphine Complexes Authors Christina Standfest-Hauser, Christian Slugovc, Kurt Mereiter, Roland Schmid, Karl Kirchner, Li Xiao, Walter Weissensteiner Yours sincerely, Kurt Mereiter Vienna, 5.5.2001 ; #============================================================================== #data_kiqf514 _audit_creation_method SHELXL-97 _chemical_name_systematic ; [(RRu, RC, Spl)-bromo-(eta$5!-cyclopentadienyl)-(2-(1-N,N-dimethylaminoethyl)- 1-diphenylphosphino-ferrocene-N,P)-ruthenium(ii)] chloroform solvate ; _chemical_formula_moiety 'C31 H33 Br Fe N P Ru , C H Cl3' _chemical_formula_sum 'C32 H34 Br Cl3 Fe N P Ru' _chemical_formula_weight 806.75 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' '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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.542(6) _cell_length_b 34.54(2) _cell_length_c 10.164(6) _cell_angle_alpha 90.00 _cell_angle_beta 109.67(3) _cell_angle_gamma 90.00 _cell_volume 3155(3) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 6220 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 27.6 _exptl_crystal_description 'plate' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.72 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.699 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1616 _exptl_absorpt_coefficient_mu 2.534 _exptl_absorpt_correction_type 'semi-empirical from equivalents (prg. SADABS)' _exptl_absorpt_correction_T_min 0.411 _exptl_absorpt_correction_T_max 0.694 _exptl_special_details ; The compound was crystallized by liquid phase diffusion of petroleum ether into CHCl3 solutions at room temperature. Bruker SMART platform 3-circle diffractometer with CCD area detector, sealed X-ray tube, graphite monochromator. A complete sphere of the reciprocal space up to theta(max) = 25 deg was collected by omega scan frames with delta(omega) = 0.30 deg and 10 sec per frame, 4 x 606 frames recorded using program SMART (Bruker). Frame data evaluation with program SAINT (Bruker); lattice parameters by least-squares refinement of the geometric parameters of the 7360 strongest reflections. Correction for area detector absorption and other effects by semi-empirical method from equivalents using program SADABS (G.M. Sheldrick, 2001, Univ. of Goettingen, Germany). Data reduction with program XPREP (Bruker). ; _diffrn_ambient_temperature 223(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 'Bruker SMART 3-circle with CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_reflns_number 31779 _diffrn_reflns_av_R_equivalents 0.050 _diffrn_reflns_av_sigmaI/netI 0.057 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 24.91 _reflns_number_total 10891 _reflns_number_gt 9756 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT, SADABS and XPREP' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0621P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00053(16) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.016(8) _refine_ls_number_reflns 10891 _refine_ls_number_parameters 722 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0489 _refine_ls_R_factor_gt 0.0425 _refine_ls_wR_factor_ref 0.1018 _refine_ls_wR_factor_gt 0.0991 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.004 _refine_ls_shift/su_max 0.002 _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 Ru Ru 0.76427(6) 0.420002(14) 0.41534(6) 0.02216(13) Uani 1 1 d . . . Br Br 0.54520(8) 0.462849(18) 0.42452(8) 0.03127(17) Uani 1 1 d . . . Fe Fe 0.52866(11) 0.36019(3) 0.73552(10) 0.0271(2) Uani 1 1 d . . . P P 0.65673(17) 0.36308(4) 0.44629(17) 0.0184(3) Uani 1 1 d . . . N N 0.8681(6) 0.42956(15) 0.6490(6) 0.0259(12) Uani 1 1 d . . . C1 C 0.7624(7) 0.4225(2) 0.7301(7) 0.0246(14) Uani 1 1 d . . . H1 H 0.6662 0.4343 0.6740 0.029 Uiso 1 1 calc R . . C2 C 0.8065(10) 0.4415(2) 0.8724(8) 0.044(2) Uani 1 1 d . . . H2A H 0.8258 0.4688 0.8635 0.066 Uiso 1 1 calc R . . H2B H 0.8956 0.4293 0.9346 0.066 Uiso 1 1 calc R . . H2C H 0.7263 0.4388 0.9103 0.066 Uiso 1 1 calc R . . C3 C 1.0041(8) 0.4053(2) 0.7103(9) 0.0425(19) Uani 1 1 d . . . H3A H 0.9766 0.3782 0.7008 0.064 Uiso 1 1 calc R . . H3B H 1.0503 0.4116 0.8084 0.064 Uiso 1 1 calc R . . H3C H 1.0737 0.4104 0.6614 0.064 Uiso 1 1 calc R . . C4 C 0.9145(8) 0.4706(2) 0.6644(8) 0.0396(19) Uani 1 1 d . . . H4A H 0.8280 0.4870 0.6250 0.059 Uiso 1 1 calc R . . H4B H 0.9847 0.4751 0.6157 0.059 Uiso 1 1 calc R . . H4C H 0.9614 0.4766 0.7627 0.059 Uiso 1 1 calc R . . C11 C 0.3950(10) 0.4074(2) 0.7126(12) 0.057(3) Uani 1 1 d . . . H11 H 0.4226 0.4332 0.7034 0.068 Uiso 1 1 calc R . . C12 C 0.3319(9) 0.3808(4) 0.6042(10) 0.063(3) Uani 1 1 d . . . H12 H 0.3097 0.3854 0.5082 0.076 Uiso 1 1 calc R . . C13 C 0.3084(10) 0.3467(3) 0.6639(13) 0.069(3) Uani 1 1 d . . . H13 H 0.2661 0.3243 0.6135 0.082 Uiso 1 1 calc R . . C14 C 0.3540(11) 0.3497(3) 0.8039(13) 0.070(3) Uani 1 1 d . . . H14 H 0.3498 0.3299 0.8660 0.084 Uiso 1 1 calc R . . C15 C 0.4090(9) 0.3872(3) 0.8418(10) 0.051(2) Uani 1 1 d . . . H15 H 0.4473 0.3973 0.9329 0.062 Uiso 1 1 calc R . . C21 C 0.7322(7) 0.37974(18) 0.7390(7) 0.0216(13) Uani 1 1 d . . . C22 C 0.6727(7) 0.35221(18) 0.6268(7) 0.0222(14) Uani 1 1 d . . . C23 C 0.6479(8) 0.3162(2) 0.6849(8) 0.0317(16) Uani 1 1 d . . . H23 H 0.6090 0.2936 0.6348 0.038 Uiso 1 1 calc R . . C24 C 0.6936(9) 0.3211(2) 0.8349(8) 0.0384(18) Uani 1 1 d . . . H24 H 0.6905 0.3021 0.9002 0.046 Uiso 1 1 calc R . . C25 C 0.7433(8) 0.3593(2) 0.8646(7) 0.0333(17) Uani 1 1 d . . . H25 H 0.7791 0.3701 0.9547 0.040 Uiso 1 1 calc R . . C31 C 0.9178(10) 0.3967(2) 0.3189(9) 0.045(2) Uani 1 1 d . . . H31 H 0.9702 0.3734 0.3466 0.054 Uiso 1 1 calc R . . C32 C 0.9679(10) 0.4340(2) 0.3715(10) 0.048(2) Uani 1 1 d . . . H32 H 1.0596 0.4394 0.4409 0.058 Uiso 1 1 calc R . . C33 C 0.8576(9) 0.4621(2) 0.3026(9) 0.044(2) Uani 1 1 d . . . H33 H 0.8639 0.4890 0.3162 0.053 Uiso 1 1 calc R . . C34 C 0.7358(10) 0.4409(2) 0.2090(8) 0.0384(19) Uani 1 1 d . . . H34 H 0.6453 0.4517 0.1518 0.046 Uiso 1 1 calc R . . C35 C 0.7739(10) 0.4008(2) 0.2167(9) 0.044(2) Uani 1 1 d . . . H35 H 0.7148 0.3807 0.1638 0.052 Uiso 1 1 calc R . . C41 C 0.4626(7) 0.35249(19) 0.3409(7) 0.0264(15) Uani 1 1 d . . . C42 C 0.3826(8) 0.37842(19) 0.2395(7) 0.0304(16) Uani 1 1 d . . . H42 H 0.4276 0.4013 0.2235 0.036 Uiso 1 1 calc R . . C43 C 0.2352(9) 0.3703(2) 0.1616(9) 0.049(2) Uani 1 1 d . . . H43 H 0.1821 0.3876 0.0909 0.059 Uiso 1 1 calc R . . C44 C 0.1662(9) 0.3380(3) 0.1854(10) 0.050(2) Uani 1 1 d . . . H44 H 0.0651 0.3338 0.1349 0.059 Uiso 1 1 calc R . . C45 C 0.2450(8) 0.3114(3) 0.2841(9) 0.045(2) Uani 1 1 d . . . H45 H 0.1979 0.2889 0.3001 0.053 Uiso 1 1 calc R . . C46 C 0.3932(8) 0.3181(2) 0.3592(8) 0.0350(17) Uani 1 1 d . . . H46 H 0.4481 0.2994 0.4230 0.042 Uiso 1 1 calc R . . C51 C 0.7518(8) 0.32087(18) 0.4026(7) 0.0259(15) Uani 1 1 d . . . C52 C 0.8849(7) 0.30766(19) 0.4960(8) 0.0296(16) Uani 1 1 d . . . H52 H 0.9214 0.3187 0.5857 0.036 Uiso 1 1 calc R . . C53 C 0.9654(9) 0.2788(2) 0.4609(10) 0.044(2) Uani 1 1 d . . . H53 H 1.0545 0.2699 0.5270 0.053 Uiso 1 1 calc R . . C54 C 0.9150(9) 0.2628(2) 0.3277(10) 0.043(2) Uani 1 1 d . . . H54 H 0.9689 0.2429 0.3033 0.052 Uiso 1 1 calc R . . C55 C 0.7849(10) 0.2764(2) 0.2321(9) 0.044(2) Uani 1 1 d . . . H55 H 0.7513 0.2661 0.1412 0.053 Uiso 1 1 calc R . . C56 C 0.7028(10) 0.3050(2) 0.2676(8) 0.0370(18) Uani 1 1 d . . . H56 H 0.6139 0.3138 0.2012 0.044 Uiso 1 1 calc R . . Ru' Ru 0.45347(6) 0.673811(13) 0.46829(5) 0.02108(13) Uani 1 1 d . . . Br' Br 0.65713(8) 0.721884(19) 0.44747(8) 0.03342(18) Uani 1 1 d . . . Fe' Fe 0.72811(10) 0.59650(3) 0.20979(10) 0.0250(2) Uani 1 1 d . . . P' P 0.58227(18) 0.61735(4) 0.48144(17) 0.0203(3) Uani 1 1 d . . . N' N 0.3652(5) 0.67117(16) 0.2320(6) 0.0244(12) Uani 1 1 d . . . C1' C 0.4834(7) 0.66123(18) 0.1667(7) 0.0236(14) Uani 1 1 d . . . H1' H 0.5744 0.6757 0.2197 0.028 Uiso 1 1 calc R . . C2' C 0.4430(8) 0.6733(2) 0.0135(7) 0.0369(17) Uani 1 1 d . . . H2'A H 0.4185 0.7006 0.0042 0.055 Uiso 1 1 calc R . . H2'B H 0.3580 0.6583 -0.0431 0.055 Uiso 1 1 calc R . . H2'C H 0.5270 0.6685 -0.0177 0.055 Uiso 1 1 calc R . . C3' C 0.2364(7) 0.6457(2) 0.1784(8) 0.0328(17) Uani 1 1 d . . . H3'A H 0.1633 0.6523 0.2219 0.049 Uiso 1 1 calc R . . H3'B H 0.2674 0.6191 0.1998 0.049 Uiso 1 1 calc R . . H3'C H 0.1928 0.6489 0.0780 0.049 Uiso 1 1 calc R . . C4' C 0.3082(8) 0.7113(2) 0.1869(8) 0.0347(17) Uani 1 1 d . . . H4'A H 0.3894 0.7297 0.2196 0.052 Uiso 1 1 calc R . . H4'B H 0.2316 0.7178 0.2262 0.052 Uiso 1 1 calc R . . H4'C H 0.2668 0.7124 0.0857 0.052 Uiso 1 1 calc R . . C11' C 0.8607(9) 0.6410(2) 0.1936(11) 0.052(2) Uani 1 1 d . . . H11' H 0.8308 0.6670 0.1777 0.063 Uiso 1 1 calc R . . C12' C 0.9219(9) 0.6219(4) 0.3282(10) 0.064(3) Uani 1 1 d . . . H12' H 0.9396 0.6330 0.4168 0.077 Uiso 1 1 calc R . . C13' C 0.9476(10) 0.5854(4) 0.3005(14) 0.071(3) Uani 1 1 d . . . H13' H 0.9862 0.5663 0.3690 0.085 Uiso 1 1 calc R . . C14' C 0.9123(11) 0.5794(3) 0.1650(16) 0.075(4) Uani 1 1 d . . . H14' H 0.9239 0.5560 0.1230 0.090 Uiso 1 1 calc R . . C15' C 0.8553(10) 0.6135(4) 0.0944(10) 0.066(3) Uani 1 1 d . . . H15' H 0.8197 0.6171 -0.0029 0.079 Uiso 1 1 calc R . . C21' C 0.5783(7) 0.59769(17) 0.3154(6) 0.0191(13) Uani 1 1 d . . . C22' C 0.5219(7) 0.61870(17) 0.1852(6) 0.0192(13) Uani 1 1 d . . . C23' C 0.5159(7) 0.59179(18) 0.0752(7) 0.0248(14) Uani 1 1 d . . . H23' H 0.4833 0.5975 -0.0208 0.030 Uiso 1 1 calc R . . C24' C 0.5671(8) 0.55538(19) 0.1350(8) 0.0305(16) Uani 1 1 d . . . H24' H 0.5751 0.5329 0.0861 0.037 Uiso 1 1 calc R . . C25' C 0.6043(7) 0.55876(18) 0.2815(8) 0.0271(16) Uani 1 1 d . . . H25' H 0.6404 0.5386 0.3463 0.032 Uiso 1 1 calc R . . C31' C 0.2921(9) 0.6521(2) 0.5609(9) 0.040(2) Uani 1 1 d . . . H31' H 0.2488 0.6274 0.5411 0.048 Uiso 1 1 calc R . . C32' C 0.2358(9) 0.6872(2) 0.4913(9) 0.0375(19) Uani 1 1 d . . . H32' H 0.1453 0.6896 0.4170 0.045 Uiso 1 1 calc R . . C33' C 0.3343(8) 0.7182(2) 0.5488(9) 0.0381(19) Uani 1 1 d . . . H33' H 0.3213 0.7442 0.5201 0.046 Uiso 1 1 calc R . . C34' C 0.4578(9) 0.7023(2) 0.6592(8) 0.0384(19) Uani 1 1 d . . . H34' H 0.5420 0.7159 0.7152 0.046 Uiso 1 1 calc R . . C35' C 0.4297(11) 0.6622(2) 0.6684(9) 0.048(2) Uani 1 1 d . . . H35' H 0.4912 0.6449 0.7344 0.057 Uiso 1 1 calc R . . C41' C 0.7779(7) 0.61360(19) 0.5960(7) 0.0241(14) Uani 1 1 d . . . C42' C 0.8502(9) 0.6456(2) 0.6687(8) 0.0386(18) Uani 1 1 d . . . H42' H 0.7969 0.6688 0.6635 0.046 Uiso 1 1 calc R . . C43' C 1.0015(9) 0.6444(3) 0.7502(9) 0.053(2) Uani 1 1 d . . . H43' H 1.0511 0.6667 0.7951 0.063 Uiso 1 1 calc R . . C44' C 1.0767(9) 0.6093(2) 0.7631(9) 0.048(2) Uani 1 1 d . . . H44' H 1.1766 0.6074 0.8213 0.058 Uiso 1 1 calc R . . C45' C 1.0054(9) 0.5775(2) 0.6911(8) 0.043(2) Uani 1 1 d . . . H45' H 1.0580 0.5542 0.6970 0.052 Uiso 1 1 calc R . . C46' C 0.8567(8) 0.5792(2) 0.6097(8) 0.0384(18) Uani 1 1 d . . . H46' H 0.8085 0.5569 0.5633 0.046 Uiso 1 1 calc R . . C51' C 0.4993(8) 0.57740(18) 0.5485(7) 0.0272(15) Uani 1 1 d . . . C52' C 0.3689(8) 0.55923(19) 0.4636(8) 0.0285(16) Uani 1 1 d . . . H52' H 0.3282 0.5663 0.3691 0.034 Uiso 1 1 calc R . . C53' C 0.2987(9) 0.5311(2) 0.5158(9) 0.0381(19) Uani 1 1 d . . . H53' H 0.2119 0.5191 0.4569 0.046 Uiso 1 1 calc R . . C54' C 0.3565(11) 0.5209(2) 0.6539(10) 0.049(2) Uani 1 1 d . . . H54' H 0.3076 0.5021 0.6895 0.059 Uiso 1 1 calc R . . C55' C 0.4825(11) 0.5374(3) 0.7398(9) 0.051(2) Uani 1 1 d . . . H55' H 0.5210 0.5298 0.8340 0.061 Uiso 1 1 calc R . . C56' C 0.5563(10) 0.5659(2) 0.6889(8) 0.0388(19) Uani 1 1 d . . . H56' H 0.6439 0.5773 0.7491 0.047 Uiso 1 1 calc R . . C1S C 0.2615(8) 0.4979(2) 0.1137(8) 0.0319(17) Uani 1 1 d . . . H1S H 0.3520 0.5040 0.1939 0.038 Uiso 1 1 calc R . . Cl1 Cl 0.1317(2) 0.47491(6) 0.1749(2) 0.0471(5) Uani 1 1 d . . . Cl2 Cl 0.3104(2) 0.46785(6) -0.0047(2) 0.0459(5) Uani 1 1 d . . . Cl3 Cl 0.1838(2) 0.54150(6) 0.0279(3) 0.0540(6) Uani 1 1 d . . . C2S C 0.8253(11) 0.7604(3) 0.0313(10) 0.056(2) Uani 1 1 d . . . H2S H 0.7617 0.7793 -0.0357 0.067 Uiso 1 1 calc R . . Cl4 Cl 0.7366(4) 0.74723(8) 0.1519(4) 0.0905(10) Uani 1 1 d . . . Cl5 Cl 0.8530(4) 0.71976(8) -0.0622(3) 0.0790(8) Uani 1 1 d . . . Cl6 Cl 0.9944(3) 0.78198(8) 0.1199(3) 0.0787(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.0242(3) 0.0194(3) 0.0252(3) 0.0019(2) 0.0113(2) -0.0009(2) Br 0.0333(4) 0.0248(3) 0.0341(4) 0.0033(3) 0.0092(3) 0.0086(3) Fe 0.0315(5) 0.0247(5) 0.0308(6) -0.0003(4) 0.0182(5) 0.0005(4) P 0.0204(8) 0.0145(7) 0.0202(8) 0.0003(6) 0.0067(7) 0.0007(6) N 0.021(3) 0.021(3) 0.033(3) 0.004(2) 0.005(3) 0.000(2) C1 0.025(3) 0.030(3) 0.019(3) -0.003(3) 0.007(3) 0.002(3) C2 0.063(6) 0.030(4) 0.033(4) -0.014(3) 0.007(4) -0.007(4) C3 0.026(4) 0.054(5) 0.045(5) -0.004(4) 0.008(4) 0.004(3) C4 0.039(4) 0.030(4) 0.042(5) -0.001(3) 0.003(4) -0.012(3) C11 0.040(5) 0.033(4) 0.112(9) 0.019(5) 0.044(6) 0.020(4) C12 0.028(5) 0.121(10) 0.042(6) -0.009(6) 0.014(4) 0.021(5) C13 0.041(5) 0.079(8) 0.094(9) -0.051(7) 0.034(6) -0.024(5) C14 0.065(7) 0.076(7) 0.096(9) 0.001(6) 0.064(7) -0.009(5) C15 0.044(5) 0.067(6) 0.049(6) -0.012(5) 0.024(4) 0.017(4) C21 0.023(3) 0.025(3) 0.019(3) 0.002(3) 0.009(3) 0.004(3) C22 0.022(3) 0.022(3) 0.025(4) 0.003(3) 0.011(3) -0.001(3) C23 0.042(4) 0.024(4) 0.033(4) 0.003(3) 0.018(4) 0.004(3) C24 0.055(5) 0.030(4) 0.035(4) 0.011(3) 0.020(4) 0.011(3) C25 0.036(4) 0.037(4) 0.024(4) 0.000(3) 0.006(3) 0.017(3) C31 0.060(6) 0.037(4) 0.060(6) 0.018(4) 0.050(5) 0.017(4) C32 0.042(5) 0.048(5) 0.070(6) 0.008(4) 0.039(5) -0.004(4) C33 0.061(5) 0.029(4) 0.056(5) 0.003(4) 0.039(5) -0.005(4) C34 0.051(5) 0.036(4) 0.032(4) 0.009(3) 0.017(4) -0.004(3) C35 0.065(6) 0.038(4) 0.039(5) -0.001(4) 0.032(5) -0.007(4) C41 0.027(4) 0.027(4) 0.025(4) -0.007(3) 0.008(3) -0.008(3) C42 0.035(4) 0.017(3) 0.025(4) -0.004(3) -0.008(3) 0.001(3) C43 0.045(5) 0.031(4) 0.051(5) -0.007(4) -0.011(4) 0.006(4) C44 0.027(4) 0.055(5) 0.058(6) -0.025(5) 0.003(4) -0.001(4) C45 0.031(4) 0.048(5) 0.053(5) -0.011(4) 0.011(4) -0.010(4) C46 0.034(4) 0.033(4) 0.033(4) 0.001(3) 0.005(4) -0.010(3) C51 0.034(4) 0.015(3) 0.035(4) -0.002(3) 0.020(3) 0.000(3) C52 0.023(4) 0.021(3) 0.041(4) -0.011(3) 0.006(3) -0.005(3) C53 0.028(4) 0.031(4) 0.076(7) 0.007(4) 0.022(4) 0.005(3) C54 0.048(5) 0.025(4) 0.075(7) -0.007(4) 0.045(5) -0.002(4) C55 0.069(6) 0.029(4) 0.043(5) -0.018(4) 0.031(5) -0.006(4) C56 0.055(5) 0.023(4) 0.029(4) -0.001(3) 0.009(4) -0.002(3) Ru' 0.0230(3) 0.0174(2) 0.0226(3) -0.0034(2) 0.0076(2) -0.0007(2) Br' 0.0343(4) 0.0260(3) 0.0370(4) -0.0028(3) 0.0082(3) -0.0110(3) Fe' 0.0210(5) 0.0231(5) 0.0326(6) -0.0017(4) 0.0113(4) -0.0008(4) P' 0.0229(9) 0.0174(8) 0.0184(9) -0.0014(7) 0.0039(7) -0.0018(6) N' 0.015(3) 0.020(3) 0.037(3) -0.003(3) 0.006(2) 0.000(2) C1' 0.026(3) 0.027(3) 0.017(3) 0.006(3) 0.006(3) -0.002(3) C2' 0.045(4) 0.035(4) 0.028(4) 0.003(4) 0.007(3) 0.004(4) C3' 0.021(4) 0.042(4) 0.035(4) -0.002(3) 0.009(3) 0.000(3) C4' 0.038(4) 0.025(4) 0.036(4) 0.010(3) 0.006(4) 0.017(3) C11' 0.041(5) 0.030(4) 0.088(7) 0.010(5) 0.025(5) -0.007(4) C12' 0.025(5) 0.116(10) 0.046(6) -0.018(6) 0.006(4) -0.029(5) C13' 0.028(5) 0.085(9) 0.101(9) 0.029(7) 0.024(6) 0.011(5) C14' 0.052(6) 0.060(6) 0.144(12) -0.005(7) 0.072(8) 0.012(5) C15' 0.044(5) 0.119(10) 0.042(5) -0.001(6) 0.026(5) -0.027(6) C21' 0.020(3) 0.013(3) 0.023(3) 0.000(3) 0.007(3) 0.002(2) C22' 0.017(3) 0.020(3) 0.018(3) 0.001(3) 0.003(3) -0.004(2) C23' 0.026(3) 0.024(3) 0.023(4) -0.003(3) 0.007(3) -0.008(3) C24' 0.041(4) 0.023(3) 0.033(4) -0.010(3) 0.019(4) -0.002(3) C25' 0.029(4) 0.012(3) 0.043(5) -0.002(3) 0.016(3) -0.001(3) C31' 0.048(5) 0.041(4) 0.045(5) -0.015(4) 0.034(4) -0.016(4) C32' 0.035(4) 0.032(4) 0.055(5) -0.011(4) 0.028(4) 0.000(3) C33' 0.046(5) 0.024(4) 0.058(5) -0.009(4) 0.037(4) 0.001(3) C34' 0.051(5) 0.030(4) 0.040(5) -0.012(3) 0.022(4) 0.002(3) C35' 0.072(6) 0.042(5) 0.041(5) 0.001(4) 0.036(5) 0.007(4) C41' 0.024(3) 0.024(3) 0.016(3) 0.000(3) -0.003(3) -0.001(3) C42' 0.036(4) 0.035(4) 0.030(4) -0.004(3) -0.007(4) 0.001(3) C43' 0.042(5) 0.048(5) 0.048(5) 0.004(4) -0.012(4) -0.006(4) C44' 0.026(4) 0.050(5) 0.054(6) 0.008(4) -0.005(4) -0.001(4) C45' 0.043(5) 0.036(4) 0.040(5) -0.001(4) -0.002(4) 0.011(4) C46' 0.038(4) 0.025(4) 0.041(5) -0.002(3) -0.003(4) 0.006(3) C51' 0.033(4) 0.019(3) 0.030(4) -0.003(3) 0.011(3) 0.000(3) C52' 0.031(4) 0.024(3) 0.032(4) 0.008(3) 0.013(3) 0.004(3) C53' 0.039(4) 0.026(4) 0.056(6) -0.004(4) 0.025(4) -0.007(3) C54' 0.073(6) 0.027(4) 0.068(7) 0.000(4) 0.051(6) -0.002(4) C55' 0.081(7) 0.046(5) 0.028(4) 0.023(4) 0.020(5) 0.001(5) C56' 0.061(5) 0.021(4) 0.032(4) 0.000(3) 0.012(4) -0.009(3) C1S 0.033(4) 0.026(4) 0.035(4) -0.006(3) 0.009(4) 0.004(3) Cl1 0.0458(12) 0.0519(12) 0.0459(12) 0.0006(10) 0.0186(10) -0.0151(9) Cl2 0.0492(12) 0.0458(11) 0.0421(11) -0.0083(9) 0.0148(10) 0.0071(9) Cl3 0.0478(12) 0.0331(10) 0.0824(17) 0.0151(11) 0.0235(12) 0.0091(9) C2S 0.062(6) 0.053(5) 0.053(6) 0.007(4) 0.018(5) -0.003(4) Cl4 0.120(3) 0.0513(15) 0.134(3) -0.0088(16) 0.087(2) -0.0201(15) Cl5 0.112(2) 0.0633(16) 0.0641(17) -0.0135(14) 0.0320(17) -0.0039(16) Cl6 0.0687(17) 0.0696(17) 0.081(2) 0.0014(14) 0.0035(15) -0.0132(13) _geom_special_details ; 1) 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. 2) The compound contains two independent Ru complexes (unprimed and primed atom names), and two independent CHCl3 solvent molecule in the asymmetric unit. ; 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 Ru C34 2.147(7) . ? Ru C35 2.156(8) . ? Ru C31 2.172(7) . ? Ru C32 2.189(7) . ? Ru C33 2.214(7) . ? Ru N 2.269(6) . ? Ru P 2.2880(19) . ? Ru Br 2.5885(14) . ? Fe C25 2.027(7) . ? Fe C12 2.031(9) . ? Fe C13 2.033(9) . ? Fe C11 2.036(8) . ? Fe C14 2.042(8) . ? Fe C15 2.043(8) . ? Fe C21 2.045(6) . ? Fe C22 2.052(6) . ? Fe C24 2.063(8) . ? Fe C23 2.063(7) . ? P C22 1.828(6) . ? P C41 1.838(7) . ? P C51 1.849(6) . ? N C4 1.478(9) . ? N C3 1.493(9) . ? N C1 1.522(8) . ? C1 C2 1.514(9) . ? C1 C21 1.514(9) . ? C1 H1 0.9900 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2 H2C 0.9700 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 H3C 0.9700 . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C4 H4C 0.9700 . ? C11 C12 1.406(14) . ? C11 C15 1.454(13) . ? C11 H11 0.9400 . ? C12 C13 1.378(15) . ? C12 H12 0.9400 . ? C13 C14 1.344(15) . ? C13 H13 0.9400 . ? C14 C15 1.404(14) . ? C14 H14 0.9400 . ? C15 H15 0.9400 . ? C21 C25 1.431(10) . ? C21 C22 1.446(9) . ? C22 C23 1.429(9) . ? C23 C24 1.448(11) . ? C23 H23 0.9400 . ? C24 C25 1.402(11) . ? C24 H24 0.9400 . ? C25 H25 0.9400 . ? C31 C32 1.413(12) . ? C31 C35 1.422(12) . ? C31 H31 0.9400 . ? C32 C33 1.430(12) . ? C32 H32 0.9400 . ? C33 C34 1.430(12) . ? C33 H33 0.9400 . ? C34 C35 1.429(11) . ? C34 H34 0.9400 . ? C35 H35 0.9400 . ? C41 C42 1.385(10) . ? C41 C46 1.403(10) . ? C42 C43 1.391(10) . ? C42 H42 0.9400 . ? C43 C44 1.358(12) . ? C43 H43 0.9400 . ? C44 C45 1.381(12) . ? C44 H44 0.9400 . ? C45 C46 1.382(11) . ? C45 H45 0.9400 . ? C46 H46 0.9400 . ? C51 C52 1.382(10) . ? C51 C56 1.403(10) . ? C52 C53 1.378(10) . ? C52 H52 0.9400 . ? C53 C54 1.389(12) . ? C53 H53 0.9400 . ? C54 C55 1.377(12) . ? C54 H54 0.9400 . ? C55 C56 1.381(11) . ? C55 H55 0.9400 . ? C56 H56 0.9400 . ? Ru' C35' 2.159(8) . ? Ru' C34' 2.164(7) . ? Ru' C31' 2.190(7) . ? Ru' C32' 2.216(7) . ? Ru' C33' 2.222(7) . ? Ru' N' 2.264(6) . ? Ru' P' 2.285(2) . ? Ru' Br' 2.6184(14) . ? Fe' C13' 2.021(9) . ? Fe' C11' 2.032(8) . ? Fe' C23' 2.033(7) . ? Fe' C12' 2.034(9) . ? Fe' C15' 2.037(8) . ? Fe' C24' 2.042(7) . ? Fe' C14' 2.046(8) . ? Fe' C22' 2.047(6) . ? Fe' C25' 2.051(6) . ? Fe' C21' 2.057(6) . ? P' C21' 1.808(6) . ? P' C51' 1.833(7) . ? P' C41' 1.842(7) . ? N' C3' 1.459(9) . ? N' C4' 1.504(8) . ? N' C1' 1.528(8) . ? C1' C22' 1.511(9) . ? C1' C2' 1.530(9) . ? C1' H1' 0.9900 . ? C2' H2'A 0.9700 . ? C2' H2'B 0.9700 . ? C2' H2'C 0.9700 . ? C3' H3'A 0.9700 . ? C3' H3'B 0.9700 . ? C3' H3'C 0.9700 . ? C4' H4'A 0.9700 . ? C4' H4'B 0.9700 . ? C4' H4'C 0.9700 . ? C11' C15' 1.373(14) . ? C11' C12' 1.453(14) . ? C11' H11' 0.9400 . ? C12' C13' 1.332(15) . ? C12' H12' 0.9400 . ? C13' C14' 1.320(16) . ? C13' H13' 0.9400 . ? C14' C15' 1.391(15) . ? C14' H14' 0.9400 . ? C15' H15' 0.9400 . ? C21' C25' 1.431(8) . ? C21' C22' 1.445(9) . ? C22' C23' 1.440(9) . ? C23' C24' 1.410(10) . ? C23' H23' 0.9400 . ? C24' C25' 1.414(10) . ? C24' H24' 0.9400 . ? C25' H25' 0.9400 . ? C31' C32' 1.415(11) . ? C31' C35' 1.440(12) . ? C31' H31' 0.9400 . ? C32' C33' 1.414(11) . ? C32' H32' 0.9400 . ? C33' C34' 1.435(11) . ? C33' H33' 0.9400 . ? C34' C35' 1.420(11) . ? C34' H34' 0.9400 . ? C35' H35' 0.9400 . ? C41' C42' 1.379(10) . ? C41' C46' 1.387(10) . ? C42' C43' 1.403(11) . ? C42' H42' 0.9400 . ? C43' C44' 1.392(12) . ? C43' H43' 0.9400 . ? C44' C45' 1.367(12) . ? C44' H44' 0.9400 . ? C45' C46' 1.382(11) . ? C45' H45' 0.9400 . ? C46' H46' 0.9400 . ? C51' C52' 1.401(10) . ? C51' C56' 1.402(10) . ? C52' C53' 1.383(9) . ? C52' H52' 0.9400 . ? C53' C54' 1.371(12) . ? C53' H53' 0.9400 . ? C54' C55' 1.351(13) . ? C54' H54' 0.9400 . ? C55' C56' 1.407(11) . ? C55' H55' 0.9400 . ? C56' H56' 0.9400 . ? C1S Cl1 1.753(8) . ? C1S Cl2 1.767(7) . ? C1S Cl3 1.772(7) . ? C1S H1S 0.9900 . ? C2S Cl6 1.730(10) . ? C2S Cl5 1.764(10) . ? C2S Cl4 1.767(9) . ? C2S H2S 0.9900 . ? 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 C34 Ru C35 38.8(3) . . ? C34 Ru C31 64.3(3) . . ? C35 Ru C31 38.4(3) . . ? C34 Ru C32 63.6(3) . . ? C35 Ru C32 63.7(3) . . ? C31 Ru C32 37.8(3) . . ? C34 Ru C33 38.2(3) . . ? C35 Ru C33 64.3(3) . . ? C31 Ru C33 63.9(3) . . ? C32 Ru C33 37.9(3) . . ? C34 Ru N 147.2(3) . . ? C35 Ru N 152.1(3) . . ? C31 Ru N 113.8(3) . . ? C32 Ru N 94.4(3) . . ? C33 Ru N 109.6(3) . . ? C34 Ru P 120.6(2) . . ? C35 Ru P 91.5(2) . . ? C31 Ru P 98.4(2) . . ? C32 Ru P 133.4(2) . . ? C33 Ru P 155.8(2) . . ? N Ru P 92.25(14) . . ? C34 Ru Br 90.2(2) . . ? C35 Ru Br 119.9(2) . . ? C31 Ru Br 154.6(2) . . ? C32 Ru Br 131.6(2) . . ? C33 Ru Br 96.5(2) . . ? N Ru Br 87.27(14) . . ? P Ru Br 94.67(6) . . ? C25 Fe C12 160.0(4) . . ? C25 Fe C13 157.8(4) . . ? C12 Fe C13 39.6(4) . . ? C25 Fe C11 122.9(4) . . ? C12 Fe C11 40.4(4) . . ? C13 Fe C11 67.1(4) . . ? C25 Fe C14 122.7(4) . . ? C12 Fe C14 66.8(5) . . ? C13 Fe C14 38.5(4) . . ? C11 Fe C14 68.3(4) . . ? C25 Fe C15 106.7(3) . . ? C12 Fe C15 68.3(4) . . ? C13 Fe C15 66.4(4) . . ? C11 Fe C15 41.8(4) . . ? C14 Fe C15 40.2(4) . . ? C25 Fe C21 41.1(3) . . ? C12 Fe C21 123.9(4) . . ? C13 Fe C21 160.6(4) . . ? C11 Fe C21 107.0(3) . . ? C14 Fe C21 158.7(4) . . ? C15 Fe C21 122.4(3) . . ? C25 Fe C22 68.4(3) . . ? C12 Fe C22 109.4(3) . . ? C13 Fe C22 125.1(4) . . ? C11 Fe C22 123.6(3) . . ? C14 Fe C22 158.5(4) . . ? C15 Fe C22 160.3(3) . . ? C21 Fe C22 41.4(2) . . ? C25 Fe C24 40.1(3) . . ? C12 Fe C24 159.4(4) . . ? C13 Fe C24 123.5(4) . . ? C11 Fe C24 157.9(4) . . ? C14 Fe C24 107.0(4) . . ? C15 Fe C24 120.7(4) . . ? C21 Fe C24 69.2(3) . . ? C22 Fe C24 68.7(3) . . ? C25 Fe C23 68.2(3) . . ? C12 Fe C23 124.0(4) . . ? C13 Fe C23 109.4(4) . . ? C11 Fe C23 159.7(4) . . ? C14 Fe C23 122.4(4) . . ? C15 Fe C23 157.1(3) . . ? C21 Fe C23 69.3(3) . . ? C22 Fe C23 40.6(3) . . ? C24 Fe C23 41.1(3) . . ? C22 P C41 105.7(3) . . ? C22 P C51 101.4(3) . . ? C41 P C51 100.5(3) . . ? C22 P Ru 115.1(2) . . ? C41 P Ru 120.1(2) . . ? C51 P Ru 111.4(2) . . ? C4 N C3 107.8(6) . . ? C4 N C1 109.0(5) . . ? C3 N C1 109.0(5) . . ? C4 N Ru 105.1(4) . . ? C3 N Ru 111.5(4) . . ? C1 N Ru 114.1(4) . . ? C2 C1 C21 111.3(6) . . ? C2 C1 N 115.2(6) . . ? C21 C1 N 111.3(5) . . ? C2 C1 H1 106.1 . . ? C21 C1 H1 106.1 . . ? N C1 H1 106.1 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N C3 H3A 109.5 . . ? N C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? N C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N C4 H4A 109.5 . . ? N C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C12 C11 C15 106.2(8) . . ? C12 C11 Fe 69.6(5) . . ? C15 C11 Fe 69.4(4) . . ? C12 C11 H11 126.9 . . ? C15 C11 H11 126.9 . . ? Fe C11 H11 125.7 . . ? C13 C12 C11 107.7(9) . . ? C13 C12 Fe 70.3(6) . . ? C11 C12 Fe 70.0(5) . . ? C13 C12 H12 126.1 . . ? C11 C12 H12 126.1 . . ? Fe C12 H12 125.2 . . ? C14 C13 C12 111.0(9) . . ? C14 C13 Fe 71.1(6) . . ? C12 C13 Fe 70.1(5) . . ? C14 C13 H13 124.5 . . ? C12 C13 H13 124.5 . . ? Fe C13 H13 125.9 . . ? C13 C14 C15 108.6(10) . . ? C13 C14 Fe 70.4(5) . . ? C15 C14 Fe 69.9(5) . . ? C13 C14 H14 125.7 . . ? C15 C14 H14 125.7 . . ? Fe C14 H14 125.6 . . ? C14 C15 C11 106.5(9) . . ? C14 C15 Fe 69.9(5) . . ? C11 C15 Fe 68.9(4) . . ? C14 C15 H15 126.8 . . ? C11 C15 H15 126.8 . . ? Fe C15 H15 126.1 . . ? C25 C21 C22 105.7(6) . . ? C25 C21 C1 125.2(6) . . ? C22 C21 C1 128.8(6) . . ? C25 C21 Fe 68.7(4) . . ? C22 C21 Fe 69.6(3) . . ? C1 C21 Fe 121.3(4) . . ? C23 C22 C21 108.7(6) . . ? C23 C22 P 128.6(5) . . ? C21 C22 P 122.3(5) . . ? C23 C22 Fe 70.1(4) . . ? C21 C22 Fe 69.1(3) . . ? P C22 Fe 131.9(3) . . ? C22 C23 C24 107.6(6) . . ? C22 C23 Fe 69.2(4) . . ? C24 C23 Fe 69.4(4) . . ? C22 C23 H23 126.2 . . ? C24 C23 H23 126.2 . . ? Fe C23 H23 126.7 . . ? C25 C24 C23 107.2(6) . . ? C25 C24 Fe 68.6(4) . . ? C23 C24 Fe 69.5(4) . . ? C25 C24 H24 126.4 . . ? C23 C24 H24 126.4 . . ? Fe C24 H24 127.0 . . ? C24 C25 C21 110.8(6) . . ? C24 C25 Fe 71.3(5) . . ? C21 C25 Fe 70.1(4) . . ? C24 C25 H25 124.6 . . ? C21 C25 H25 124.6 . . ? Fe C25 H25 125.5 . . ? C32 C31 C35 107.9(7) . . ? C32 C31 Ru 71.7(4) . . ? C35 C31 Ru 70.2(4) . . ? C32 C31 H31 126.1 . . ? C35 C31 H31 126.1 . . ? Ru C31 H31 123.6 . . ? C31 C32 C33 109.5(8) . . ? C31 C32 Ru 70.5(4) . . ? C33 C32 Ru 72.0(4) . . ? C31 C32 H32 125.3 . . ? C33 C32 H32 125.3 . . ? Ru C32 H32 123.8 . . ? C32 C33 C34 106.2(7) . . ? C32 C33 Ru 70.1(4) . . ? C34 C33 Ru 68.3(4) . . ? C32 C33 H33 126.9 . . ? C34 C33 H33 126.9 . . ? Ru C33 H33 126.2 . . ? C35 C34 C33 108.9(8) . . ? C35 C34 Ru 70.9(4) . . ? C33 C34 Ru 73.4(4) . . ? C35 C34 H34 125.6 . . ? C33 C34 H34 125.6 . . ? Ru C34 H34 121.7 . . ? C31 C35 C34 107.5(7) . . ? C31 C35 Ru 71.4(4) . . ? C34 C35 Ru 70.3(4) . . ? C31 C35 H35 126.2 . . ? C34 C35 H35 126.2 . . ? Ru C35 H35 123.7 . . ? C42 C41 C46 118.7(6) . . ? C42 C41 P 120.0(5) . . ? C46 C41 P 121.3(5) . . ? C41 C42 C43 119.5(7) . . ? C41 C42 H42 120.3 . . ? C43 C42 H42 120.3 . . ? C44 C43 C42 121.4(8) . . ? C44 C43 H43 119.3 . . ? C42 C43 H43 119.3 . . ? C43 C44 C45 119.9(7) . . ? C43 C44 H44 120.1 . . ? C45 C44 H44 120.1 . . ? C44 C45 C46 119.8(8) . . ? C44 C45 H45 120.1 . . ? C46 C45 H45 120.1 . . ? C45 C46 C41 120.5(7) . . ? C45 C46 H46 119.7 . . ? C41 C46 H46 119.7 . . ? C52 C51 C56 118.0(6) . . ? C52 C51 P 120.5(5) . . ? C56 C51 P 120.9(6) . . ? C53 C52 C51 121.7(7) . . ? C53 C52 H52 119.2 . . ? C51 C52 H52 119.2 . . ? C52 C53 C54 120.0(8) . . ? C52 C53 H53 120.0 . . ? C54 C53 H53 120.0 . . ? C55 C54 C53 119.0(7) . . ? C55 C54 H54 120.5 . . ? C53 C54 H54 120.5 . . ? C54 C55 C56 121.1(7) . . ? C54 C55 H55 119.5 . . ? C56 C55 H55 119.5 . . ? C55 C56 C51 120.2(8) . . ? C55 C56 H56 119.9 . . ? C51 C56 H56 119.9 . . ? C35' Ru' C34' 38.4(3) . . ? C35' Ru' C31' 38.7(3) . . ? C34' Ru' C31' 64.8(3) . . ? C35' Ru' C32' 62.6(3) . . ? C34' Ru' C32' 63.0(3) . . ? C31' Ru' C32' 37.5(3) . . ? C35' Ru' C33' 63.4(3) . . ? C34' Ru' C33' 38.2(3) . . ? C31' Ru' C33' 63.7(3) . . ? C32' Ru' C33' 37.2(3) . . ? C35' Ru' N' 150.8(3) . . ? C34' Ru' N' 149.1(3) . . ? C31' Ru' N' 112.2(3) . . ? C32' Ru' N' 95.3(3) . . ? C33' Ru' N' 111.4(3) . . ? C35' Ru' P' 90.6(2) . . ? C34' Ru' P' 119.2(2) . . ? C31' Ru' P' 97.1(2) . . ? C32' Ru' P' 132.57(19) . . ? C33' Ru' P' 154.0(2) . . ? N' Ru' P' 91.63(14) . . ? C35' Ru' Br' 120.7(2) . . ? C34' Ru' Br' 89.6(2) . . ? C31' Ru' Br' 154.2(2) . . ? C32' Ru' Br' 128.62(19) . . ? C33' Ru' Br' 94.5(2) . . ? N' Ru' Br' 87.77(13) . . ? P' Ru' Br' 98.44(7) . . ? C13' Fe' C11' 66.6(4) . . ? C13' Fe' C23' 159.4(5) . . ? C11' Fe' C23' 120.8(3) . . ? C13' Fe' C12' 38.3(4) . . ? C11' Fe' C12' 41.9(4) . . ? C23' Fe' C12' 159.0(4) . . ? C13' Fe' C15' 65.9(4) . . ? C11' Fe' C15' 39.4(4) . . ? C23' Fe' C15' 106.7(3) . . ? C12' Fe' C15' 67.5(4) . . ? C13' Fe' C24' 124.9(4) . . ? C11' Fe' C24' 155.1(4) . . ? C23' Fe' C24' 40.5(3) . . ? C12' Fe' C24' 160.1(4) . . ? C15' Fe' C24' 120.4(4) . . ? C13' Fe' C14' 37.9(5) . . ? C11' Fe' C14' 66.1(4) . . ? C23' Fe' C14' 124.3(5) . . ? C12' Fe' C14' 65.0(5) . . ? C15' Fe' C14' 39.8(4) . . ? C24' Fe' C14' 108.2(4) . . ? C13' Fe' C22' 158.9(5) . . ? C11' Fe' C22' 107.8(3) . . ? C23' Fe' C22' 41.3(2) . . ? C12' Fe' C22' 123.8(4) . . ? C15' Fe' C22' 123.8(4) . . ? C24' Fe' C22' 69.1(3) . . ? C14' Fe' C22' 160.6(5) . . ? C13' Fe' C25' 110.5(4) . . ? C11' Fe' C25' 163.4(4) . . ? C23' Fe' C25' 68.0(3) . . ? C12' Fe' C25' 125.5(4) . . ? C15' Fe' C25' 156.0(4) . . ? C24' Fe' C25' 40.4(3) . . ? C14' Fe' C25' 122.5(4) . . ? C22' Fe' C25' 68.7(2) . . ? C13' Fe' C21' 124.1(4) . . ? C11' Fe' C21' 126.0(3) . . ? C23' Fe' C21' 69.1(3) . . ? C12' Fe' C21' 109.6(3) . . ? C15' Fe' C21' 161.4(4) . . ? C24' Fe' C21' 68.9(3) . . ? C14' Fe' C21' 157.3(4) . . ? C22' Fe' C21' 41.2(2) . . ? C25' Fe' C21' 40.8(2) . . ? C21' P' C51' 100.9(3) . . ? C21' P' C41' 105.2(3) . . ? C51' P' C41' 100.6(3) . . ? C21' P' Ru' 115.1(2) . . ? C51' P' Ru' 111.9(2) . . ? C41' P' Ru' 120.5(2) . . ? C3' N' C4' 105.6(5) . . ? C3' N' C1' 110.8(5) . . ? C4' N' C1' 108.6(5) . . ? C3' N' Ru' 112.7(4) . . ? C4' N' Ru' 104.7(4) . . ? C1' N' Ru' 113.9(4) . . ? C22' C1' N' 110.4(5) . . ? C22' C1' C2' 111.0(6) . . ? N' C1' C2' 114.3(5) . . ? C22' C1' H1' 106.9 . . ? N' C1' H1' 106.9 . . ? C2' C1' H1' 106.9 . . ? C1' C2' H2'A 109.5 . . ? C1' C2' H2'B 109.5 . . ? H2'A C2' H2'B 109.5 . . ? C1' C2' H2'C 109.5 . . ? H2'A C2' H2'C 109.5 . . ? H2'B C2' H2'C 109.5 . . ? N' C3' H3'A 109.5 . . ? N' C3' H3'B 109.5 . . ? H3'A C3' H3'B 109.5 . . ? N' C3' H3'C 109.5 . . ? H3'A C3' H3'C 109.5 . . ? H3'B C3' H3'C 109.5 . . ? N' C4' H4'A 109.5 . . ? N' C4' H4'B 109.5 . . ? H4'A C4' H4'B 109.5 . . ? N' C4' H4'C 109.5 . . ? H4'A C4' H4'C 109.5 . . ? H4'B C4' H4'C 109.5 . . ? C15' C11' C12' 106.3(9) . . ? C15' C11' Fe' 70.5(5) . . ? C12' C11' Fe' 69.1(5) . . ? C15' C11' H11' 126.8 . . ? C12' C11' H11' 126.8 . . ? Fe' C11' H11' 125.1 . . ? C13' C12' C11' 106.0(9) . . ? C13' C12' Fe' 70.3(6) . . ? C11' C12' Fe' 69.0(5) . . ? C13' C12' H12' 127.0 . . ? C11' C12' H12' 127.0 . . ? Fe' C12' H12' 125.3 . . ? C14' C13' C12' 111.6(11) . . ? C14' C13' Fe' 72.1(6) . . ? C12' C13' Fe' 71.3(5) . . ? C14' C13' H13' 124.2 . . ? C12' C13' H13' 124.2 . . ? Fe' C13' H13' 123.9 . . ? C13' C14' C15' 108.9(10) . . ? C13' C14' Fe' 70.1(5) . . ? C15' C14' Fe' 69.7(5) . . ? C13' C14' H14' 125.6 . . ? C15' C14' H14' 125.6 . . ? Fe' C14' H14' 126.2 . . ? C11' C15' C14' 107.2(9) . . ? C11' C15' Fe' 70.1(5) . . ? C14' C15' Fe' 70.4(5) . . ? C11' C15' H15' 126.4 . . ? C14' C15' H15' 126.4 . . ? Fe' C15' H15' 124.7 . . ? C25' C21' C22' 107.0(6) . . ? C25' C21' P' 128.9(5) . . ? C22' C21' P' 123.4(4) . . ? C25' C21' Fe' 69.4(4) . . ? C22' C21' Fe' 69.0(3) . . ? P' C21' Fe' 134.0(3) . . ? C23' C22' C21' 107.0(5) . . ? C23' C22' C1' 125.9(6) . . ? C21' C22' C1' 127.0(5) . . ? C23' C22' Fe' 68.8(4) . . ? C21' C22' Fe' 69.8(3) . . ? C1' C22' Fe' 124.3(4) . . ? C24' C23' C22' 108.9(6) . . ? C24' C23' Fe' 70.1(4) . . ? C22' C23' Fe' 69.9(4) . . ? C24' C23' H23' 125.6 . . ? C22' C23' H23' 125.6 . . ? Fe' C23' H23' 126.1 . . ? C23' C24' C25' 107.9(6) . . ? C23' C24' Fe' 69.4(4) . . ? C25' C24' Fe' 70.1(4) . . ? C23' C24' H24' 126.0 . . ? C25' C24' H24' 126.0 . . ? Fe' C24' H24' 126.0 . . ? C24' C25' C21' 109.2(6) . . ? C24' C25' Fe' 69.5(4) . . ? C21' C25' Fe' 69.9(4) . . ? C24' C25' H25' 125.4 . . ? C21' C25' H25' 125.4 . . ? Fe' C25' H25' 126.9 . . ? C32' C31' C35' 105.5(7) . . ? C32' C31' Ru' 72.2(4) . . ? C35' C31' Ru' 69.5(4) . . ? C32' C31' H31' 127.2 . . ? C35' C31' H31' 127.2 . . ? Ru' C31' H31' 122.8 . . ? C33' C32' C31' 110.7(7) . . ? C33' C32' Ru' 71.6(4) . . ? C31' C32' Ru' 70.3(4) . . ? C33' C32' H32' 124.6 . . ? C31' C32' H32' 124.6 . . ? Ru' C32' H32' 125.0 . . ? C32' C33' C34' 106.9(7) . . ? C32' C33' Ru' 71.2(4) . . ? C34' C33' Ru' 68.7(4) . . ? C32' C33' H33' 126.5 . . ? C34' C33' H33' 126.5 . . ? Ru' C33' H33' 125.1 . . ? C35' C34' C33' 107.5(7) . . ? C35' C34' Ru' 70.7(4) . . ? C33' C34' Ru' 73.1(4) . . ? C35' C34' H34' 126.3 . . ? C33' C34' H34' 126.3 . . ? Ru' C34' H34' 121.7 . . ? C34' C35' C31' 109.3(8) . . ? C34' C35' Ru' 71.0(4) . . ? C31' C35' Ru' 71.8(4) . . ? C34' C35' H35' 125.3 . . ? C31' C35' H35' 125.3 . . ? Ru' C35' H35' 123.5 . . ? C42' C41' C46' 118.4(6) . . ? C42' C41' P' 120.0(5) . . ? C46' C41' P' 121.6(5) . . ? C41' C42' C43' 121.5(7) . . ? C41' C42' H42' 119.3 . . ? C43' C42' H42' 119.3 . . ? C44' C43' C42' 118.5(8) . . ? C44' C43' H43' 120.7 . . ? C42' C43' H43' 120.7 . . ? C45' C44' C43' 120.1(7) . . ? C45' C44' H44' 120.0 . . ? C43' C44' H44' 120.0 . . ? C44' C45' C46' 120.8(7) . . ? C44' C45' H45' 119.6 . . ? C46' C45' H45' 119.6 . . ? C45' C46' C41' 120.6(7) . . ? C45' C46' H46' 119.7 . . ? C41' C46' H46' 119.7 . . ? C52' C51' C56' 117.4(6) . . ? C52' C51' P' 120.9(5) . . ? C56' C51' P' 121.6(5) . . ? C53' C52' C51' 121.5(7) . . ? C53' C52' H52' 119.2 . . ? C51' C52' H52' 119.2 . . ? C54' C53' C52' 119.6(8) . . ? C54' C53' H53' 120.2 . . ? C52' C53' H53' 120.2 . . ? C55' C54' C53' 121.1(7) . . ? C55' C54' H54' 119.5 . . ? C53' C54' H54' 119.5 . . ? C54' C55' C56' 120.3(8) . . ? C54' C55' H55' 119.8 . . ? C56' C55' H55' 119.8 . . ? C51' C56' C55' 120.1(8) . . ? C51' C56' H56' 120.0 . . ? C55' C56' H56' 120.0 . . ? Cl1 C1S Cl2 110.8(4) . . ? Cl1 C1S Cl3 109.3(4) . . ? Cl2 C1S Cl3 109.1(4) . . ? Cl1 C1S H1S 109.2 . . ? Cl2 C1S H1S 109.2 . . ? Cl3 C1S H1S 109.2 . . ? Cl6 C2S Cl5 109.9(5) . . ? Cl6 C2S Cl4 109.3(5) . . ? Cl5 C2S Cl4 111.3(5) . . ? Cl6 C2S H2S 108.8 . . ? Cl5 C2S H2S 108.8 . . ? Cl4 C2S H2S 108.8 . . ? 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 C34 Ru P C22 -173.0(3) . . . . ? C35 Ru P C22 159.9(3) . . . . ? C31 Ru P C22 121.9(3) . . . . ? C32 Ru P C22 105.7(4) . . . . ? C33 Ru P C22 162.7(6) . . . . ? N Ru P C22 7.5(3) . . . . ? Br Ru P C22 -79.9(2) . . . . ? C34 Ru P C41 -44.8(4) . . . . ? C35 Ru P C41 -71.9(3) . . . . ? C31 Ru P C41 -109.9(4) . . . . ? C32 Ru P C41 -126.1(4) . . . . ? C33 Ru P C41 -69.1(6) . . . . ? N Ru P C41 135.7(3) . . . . ? Br Ru P C41 48.3(3) . . . . ? C34 Ru P C51 72.3(4) . . . . ? C35 Ru P C51 45.1(4) . . . . ? C31 Ru P C51 7.2(4) . . . . ? C32 Ru P C51 -9.0(5) . . . . ? C33 Ru P C51 48.0(6) . . . . ? N Ru P C51 -107.2(3) . . . . ? Br Ru P C51 165.3(3) . . . . ? C34 Ru N C4 15.8(7) . . . . ? C35 Ru N C4 97.4(6) . . . . ? C31 Ru N C4 94.8(5) . . . . ? C32 Ru N C4 61.1(5) . . . . ? C33 Ru N C4 25.5(5) . . . . ? P Ru N C4 -165.0(4) . . . . ? Br Ru N C4 -70.4(4) . . . . ? C34 Ru N C3 -100.8(6) . . . . ? C35 Ru N C3 -19.2(8) . . . . ? C31 Ru N C3 -21.8(5) . . . . ? C32 Ru N C3 -55.5(5) . . . . ? C33 Ru N C3 -91.1(5) . . . . ? P Ru N C3 78.4(4) . . . . ? Br Ru N C3 173.0(4) . . . . ? C34 Ru N C1 135.1(5) . . . . ? C35 Ru N C1 -143.2(6) . . . . ? C31 Ru N C1 -145.8(4) . . . . ? C32 Ru N C1 -179.5(4) . . . . ? C33 Ru N C1 144.9(4) . . . . ? P Ru N C1 -45.7(4) . . . . ? Br Ru N C1 48.9(4) . . . . ? C4 N C1 C2 -42.2(8) . . . . ? C3 N C1 C2 75.3(7) . . . . ? Ru N C1 C2 -159.3(5) . . . . ? C4 N C1 C21 -170.1(5) . . . . ? C3 N C1 C21 -52.6(7) . . . . ? Ru N C1 C21 72.8(6) . . . . ? C25 Fe C11 C12 165.0(6) . . . . ? C13 Fe C11 C12 -37.5(6) . . . . ? C14 Fe C11 C12 -79.3(7) . . . . ? C15 Fe C11 C12 -117.2(8) . . . . ? C21 Fe C11 C12 122.8(6) . . . . ? C22 Fe C11 C12 80.5(6) . . . . ? C24 Fe C11 C12 -161.0(8) . . . . ? C23 Fe C11 C12 46.5(12) . . . . ? C25 Fe C11 C15 -77.8(6) . . . . ? C12 Fe C11 C15 117.2(8) . . . . ? C13 Fe C11 C15 79.7(6) . . . . ? C14 Fe C11 C15 37.9(6) . . . . ? C21 Fe C11 C15 -120.0(5) . . . . ? C22 Fe C11 C15 -162.3(5) . . . . ? C24 Fe C11 C15 -43.8(11) . . . . ? C23 Fe C11 C15 163.8(8) . . . . ? C15 C11 C12 C13 0.3(9) . . . . ? Fe C11 C12 C13 60.4(6) . . . . ? C15 C11 C12 Fe -60.1(5) . . . . ? C25 Fe C12 C13 -157.8(9) . . . . ? C11 Fe C12 C13 -118.4(8) . . . . ? C14 Fe C12 C13 -35.2(6) . . . . ? C15 Fe C12 C13 -78.8(6) . . . . ? C21 Fe C12 C13 165.9(5) . . . . ? C22 Fe C12 C13 122.1(5) . . . . ? C24 Fe C12 C13 41.3(12) . . . . ? C23 Fe C12 C13 79.3(6) . . . . ? C25 Fe C12 C11 -39.4(12) . . . . ? C13 Fe C12 C11 118.4(8) . . . . ? C14 Fe C12 C11 83.2(6) . . . . ? C15 Fe C12 C11 39.6(5) . . . . ? C21 Fe C12 C11 -75.7(6) . . . . ? C22 Fe C12 C11 -119.5(5) . . . . ? C24 Fe C12 C11 159.7(8) . . . . ? C23 Fe C12 C11 -162.3(5) . . . . ? C11 C12 C13 C14 -0.7(11) . . . . ? Fe C12 C13 C14 59.5(7) . . . . ? C11 C12 C13 Fe -60.2(6) . . . . ? C25 Fe C13 C14 38.2(12) . . . . ? C12 Fe C13 C14 -121.8(9) . . . . ? C11 Fe C13 C14 -83.5(7) . . . . ? C15 Fe C13 C14 -37.9(6) . . . . ? C21 Fe C13 C14 -159.2(9) . . . . ? C22 Fe C13 C14 160.6(6) . . . . ? C24 Fe C13 C14 74.4(7) . . . . ? C23 Fe C13 C14 117.9(6) . . . . ? C25 Fe C13 C12 160.0(8) . . . . ? C11 Fe C13 C12 38.3(6) . . . . ? C14 Fe C13 C12 121.8(9) . . . . ? C15 Fe C13 C12 83.9(6) . . . . ? C21 Fe C13 C12 -37.4(13) . . . . ? C22 Fe C13 C12 -77.6(6) . . . . ? C24 Fe C13 C12 -163.8(5) . . . . ? C23 Fe C13 C12 -120.3(6) . . . . ? C12 C13 C14 C15 0.8(11) . . . . ? Fe C13 C14 C15 59.7(7) . . . . ? C12 C13 C14 Fe -58.9(7) . . . . ? C25 Fe C14 C13 -163.9(6) . . . . ? C12 Fe C14 C13 36.1(7) . . . . ? C11 Fe C14 C13 80.0(8) . . . . ? C15 Fe C14 C13 119.4(10) . . . . ? C21 Fe C14 C13 161.1(9) . . . . ? C22 Fe C14 C13 -48.0(14) . . . . ? C24 Fe C14 C13 -122.9(7) . . . . ? C23 Fe C14 C13 -80.6(8) . . . . ? C25 Fe C14 C15 76.7(7) . . . . ? C12 Fe C14 C15 -83.3(7) . . . . ? C13 Fe C14 C15 -119.4(10) . . . . ? C11 Fe C14 C15 -39.4(6) . . . . ? C21 Fe C14 C15 41.7(14) . . . . ? C22 Fe C14 C15 -167.4(8) . . . . ? C24 Fe C14 C15 117.8(6) . . . . ? C23 Fe C14 C15 160.1(5) . . . . ? C13 C14 C15 C11 -0.6(10) . . . . ? Fe C14 C15 C11 59.4(5) . . . . ? C13 C14 C15 Fe -60.0(7) . . . . ? C12 C11 C15 C14 0.1(9) . . . . ? Fe C11 C15 C14 -60.1(6) . . . . ? C12 C11 C15 Fe 60.2(5) . . . . ? C25 Fe C15 C14 -121.2(7) . . . . ? C12 Fe C15 C14 79.4(7) . . . . ? C13 Fe C15 C14 36.3(7) . . . . ? C11 Fe C15 C14 117.7(9) . . . . ? C21 Fe C15 C14 -163.4(6) . . . . ? C22 Fe C15 C14 166.3(9) . . . . ? C24 Fe C15 C14 -79.8(7) . . . . ? C23 Fe C15 C14 -47.8(12) . . . . ? C25 Fe C15 C11 121.1(6) . . . . ? C12 Fe C15 C11 -38.4(6) . . . . ? C13 Fe C15 C11 -81.4(7) . . . . ? C14 Fe C15 C11 -117.7(9) . . . . ? C21 Fe C15 C11 78.9(6) . . . . ? C22 Fe C15 C11 48.5(12) . . . . ? C24 Fe C15 C11 162.4(5) . . . . ? C23 Fe C15 C11 -165.6(8) . . . . ? C2 C1 C21 C25 0.0(9) . . . . ? N C1 C21 C25 130.0(6) . . . . ? C2 C1 C21 C22 172.8(6) . . . . ? N C1 C21 C22 -57.2(8) . . . . ? C2 C1 C21 Fe 84.8(7) . . . . ? N C1 C21 Fe -145.2(4) . . . . ? C12 Fe C21 C25 162.1(5) . . . . ? C13 Fe C21 C25 -170.1(10) . . . . ? C11 Fe C21 C25 121.0(5) . . . . ? C14 Fe C21 C25 47.3(11) . . . . ? C15 Fe C21 C25 77.9(5) . . . . ? C22 Fe C21 C25 -117.1(5) . . . . ? C24 Fe C21 C25 -36.0(4) . . . . ? C23 Fe C21 C25 -80.1(4) . . . . ? C25 Fe C21 C22 117.1(5) . . . . ? C12 Fe C21 C22 -80.9(5) . . . . ? C13 Fe C21 C22 -53.0(11) . . . . ? C11 Fe C21 C22 -122.0(5) . . . . ? C14 Fe C21 C22 164.4(10) . . . . ? C15 Fe C21 C22 -165.1(4) . . . . ? C24 Fe C21 C22 81.0(4) . . . . ? C23 Fe C21 C22 37.0(4) . . . . ? C25 Fe C21 C1 -119.2(7) . . . . ? C12 Fe C21 C1 42.9(7) . . . . ? C13 Fe C21 C1 70.7(12) . . . . ? C11 Fe C21 C1 1.8(6) . . . . ? C14 Fe C21 C1 -71.8(12) . . . . ? C15 Fe C21 C1 -41.3(6) . . . . ? C22 Fe C21 C1 123.8(7) . . . . ? C24 Fe C21 C1 -155.2(6) . . . . ? C23 Fe C21 C1 160.7(6) . . . . ? C25 C21 C22 C23 0.5(7) . . . . ? C1 C21 C22 C23 -173.4(6) . . . . ? Fe C21 C22 C23 -59.1(5) . . . . ? C25 C21 C22 P -173.2(5) . . . . ? C1 C21 C22 P 12.9(9) . . . . ? Fe C21 C22 P 127.2(5) . . . . ? C25 C21 C22 Fe 59.6(4) . . . . ? C1 C21 C22 Fe -114.3(6) . . . . ? C41 P C22 C23 60.0(7) . . . . ? C51 P C22 C23 -44.5(7) . . . . ? Ru P C22 C23 -164.9(5) . . . . ? C41 P C22 C21 -127.6(5) . . . . ? C51 P C22 C21 127.9(5) . . . . ? Ru P C22 C21 7.4(6) . . . . ? C41 P C22 Fe -37.6(5) . . . . ? C51 P C22 Fe -142.1(4) . . . . ? Ru P C22 Fe 97.5(4) . . . . ? C25 Fe C22 C23 81.2(5) . . . . ? C12 Fe C22 C23 -120.1(5) . . . . ? C13 Fe C22 C23 -78.7(6) . . . . ? C11 Fe C22 C23 -162.7(5) . . . . ? C14 Fe C22 C23 -44.2(12) . . . . ? C15 Fe C22 C23 160.4(9) . . . . ? C21 Fe C22 C23 120.3(6) . . . . ? C24 Fe C22 C23 38.0(4) . . . . ? C25 Fe C22 C21 -39.0(4) . . . . ? C12 Fe C22 C21 119.7(5) . . . . ? C13 Fe C22 C21 161.0(5) . . . . ? C11 Fe C22 C21 77.0(5) . . . . ? C14 Fe C22 C21 -164.5(10) . . . . ? C15 Fe C22 C21 40.2(11) . . . . ? C24 Fe C22 C21 -82.3(4) . . . . ? C23 Fe C22 C21 -120.3(6) . . . . ? C25 Fe C22 P -154.2(5) . . . . ? C12 Fe C22 P 4.5(6) . . . . ? C13 Fe C22 P 45.8(7) . . . . ? C11 Fe C22 P -38.2(6) . . . . ? C14 Fe C22 P 80.3(12) . . . . ? C15 Fe C22 P -75.0(11) . . . . ? C21 Fe C22 P -115.2(6) . . . . ? C24 Fe C22 P 162.6(5) . . . . ? C23 Fe C22 P 124.6(7) . . . . ? C21 C22 C23 C24 -0.6(8) . . . . ? P C22 C23 C24 172.6(5) . . . . ? Fe C22 C23 C24 -59.0(5) . . . . ? C21 C22 C23 Fe 58.4(4) . . . . ? P C22 C23 Fe -128.4(5) . . . . ? C25 Fe C23 C22 -81.8(4) . . . . ? C12 Fe C23 C22 80.1(6) . . . . ? C13 Fe C23 C22 121.8(5) . . . . ? C11 Fe C23 C22 45.5(11) . . . . ? C14 Fe C23 C22 162.4(5) . . . . ? C15 Fe C23 C22 -163.1(8) . . . . ? C21 Fe C23 C22 -37.6(4) . . . . ? C24 Fe C23 C22 -119.2(6) . . . . ? C25 Fe C23 C24 37.3(5) . . . . ? C12 Fe C23 C24 -160.7(5) . . . . ? C13 Fe C23 C24 -119.1(6) . . . . ? C11 Fe C23 C24 164.7(9) . . . . ? C14 Fe C23 C24 -78.4(6) . . . . ? C15 Fe C23 C24 -43.9(11) . . . . ? C21 Fe C23 C24 81.6(5) . . . . ? C22 Fe C23 C24 119.2(6) . . . . ? C22 C23 C24 C25 0.5(8) . . . . ? Fe C23 C24 C25 -58.4(5) . . . . ? C22 C23 C24 Fe 58.9(5) . . . . ? C12 Fe C24 C25 170.0(9) . . . . ? C13 Fe C24 C25 -159.7(5) . . . . ? C11 Fe C24 C25 -46.9(10) . . . . ? C14 Fe C24 C25 -120.9(5) . . . . ? C15 Fe C24 C25 -79.3(5) . . . . ? C21 Fe C24 C25 36.9(4) . . . . ? C22 Fe C24 C25 81.4(4) . . . . ? C23 Fe C24 C25 119.0(6) . . . . ? C25 Fe C24 C23 -119.0(6) . . . . ? C12 Fe C24 C23 51.0(11) . . . . ? C13 Fe C24 C23 81.3(6) . . . . ? C11 Fe C24 C23 -165.9(8) . . . . ? C14 Fe C24 C23 120.1(5) . . . . ? C15 Fe C24 C23 161.7(5) . . . . ? C21 Fe C24 C23 -82.1(4) . . . . ? C22 Fe C24 C23 -37.6(4) . . . . ? C23 C24 C25 C21 -0.2(8) . . . . ? Fe C24 C25 C21 -59.2(5) . . . . ? C23 C24 C25 Fe 59.0(5) . . . . ? C22 C21 C25 C24 -0.2(8) . . . . ? C1 C21 C25 C24 174.0(6) . . . . ? Fe C21 C25 C24 59.9(5) . . . . ? C22 C21 C25 Fe -60.1(4) . . . . ? C1 C21 C25 Fe 114.1(6) . . . . ? C12 Fe C25 C24 -169.7(9) . . . . ? C13 Fe C25 C24 49.9(10) . . . . ? C11 Fe C25 C24 160.9(5) . . . . ? C14 Fe C25 C24 77.1(6) . . . . ? C15 Fe C25 C24 118.1(5) . . . . ? C21 Fe C25 C24 -121.4(6) . . . . ? C22 Fe C25 C24 -82.1(4) . . . . ? C23 Fe C25 C24 -38.2(4) . . . . ? C12 Fe C25 C21 -48.3(11) . . . . ? C13 Fe C25 C21 171.3(8) . . . . ? C11 Fe C25 C21 -77.7(5) . . . . ? C14 Fe C25 C21 -161.5(5) . . . . ? C15 Fe C25 C21 -120.5(4) . . . . ? C22 Fe C25 C21 39.2(4) . . . . ? C24 Fe C25 C21 121.4(6) . . . . ? C23 Fe C25 C21 83.1(4) . . . . ? C34 Ru C31 C32 79.4(5) . . . . ? C35 Ru C31 C32 117.5(7) . . . . ? C33 Ru C31 C32 36.7(5) . . . . ? N Ru C31 C32 -64.4(5) . . . . ? P Ru C31 C32 -160.7(5) . . . . ? Br Ru C31 C32 79.2(8) . . . . ? C34 Ru C31 C35 -38.1(4) . . . . ? C32 Ru C31 C35 -117.5(7) . . . . ? C33 Ru C31 C35 -80.8(5) . . . . ? N Ru C31 C35 178.0(4) . . . . ? P Ru C31 C35 81.8(4) . . . . ? Br Ru C31 C35 -38.3(8) . . . . ? C35 C31 C32 C33 -0.5(9) . . . . ? Ru C31 C32 C33 -61.8(5) . . . . ? C35 C31 C32 Ru 61.3(5) . . . . ? C34 Ru C32 C31 -81.4(6) . . . . ? C35 Ru C32 C31 -37.9(5) . . . . ? C33 Ru C32 C31 -119.1(8) . . . . ? N Ru C32 C31 124.1(5) . . . . ? P Ru C32 C31 26.8(7) . . . . ? Br Ru C32 C31 -145.7(4) . . . . ? C34 Ru C32 C33 37.7(5) . . . . ? C35 Ru C32 C33 81.2(6) . . . . ? C31 Ru C32 C33 119.1(8) . . . . ? N Ru C32 C33 -116.8(5) . . . . ? P Ru C32 C33 145.9(4) . . . . ? Br Ru C32 C33 -26.5(7) . . . . ? C31 C32 C33 C34 1.8(9) . . . . ? Ru C32 C33 C34 -59.1(5) . . . . ? C31 C32 C33 Ru 60.8(5) . . . . ? C34 Ru C33 C32 -117.6(7) . . . . ? C35 Ru C33 C32 -79.5(6) . . . . ? C31 Ru C33 C32 -36.6(5) . . . . ? N Ru C33 C32 70.9(6) . . . . ? P Ru C33 C32 -82.6(8) . . . . ? Br Ru C33 C32 160.4(5) . . . . ? C35 Ru C33 C34 38.1(5) . . . . ? C31 Ru C33 C34 81.0(5) . . . . ? C32 Ru C33 C34 117.6(7) . . . . ? N Ru C33 C34 -171.5(4) . . . . ? P Ru C33 C34 35.0(8) . . . . ? Br Ru C33 C34 -82.0(4) . . . . ? C32 C33 C34 C35 -2.3(8) . . . . ? Ru C33 C34 C35 -62.5(5) . . . . ? C32 C33 C34 Ru 60.2(5) . . . . ? C31 Ru C34 C35 37.7(5) . . . . ? C32 Ru C34 C35 80.0(5) . . . . ? C33 Ru C34 C35 117.4(7) . . . . ? N Ru C34 C35 132.3(5) . . . . ? P Ru C34 C35 -46.8(6) . . . . ? Br Ru C34 C35 -142.3(5) . . . . ? C35 Ru C34 C33 -117.4(7) . . . . ? C31 Ru C34 C33 -79.7(5) . . . . ? C32 Ru C34 C33 -37.4(5) . . . . ? N Ru C34 C33 14.9(7) . . . . ? P Ru C34 C33 -164.2(4) . . . . ? Br Ru C34 C33 100.3(4) . . . . ? C32 C31 C35 C34 -0.9(9) . . . . ? Ru C31 C35 C34 61.3(5) . . . . ? C32 C31 C35 Ru -62.2(5) . . . . ? C33 C34 C35 C31 2.0(8) . . . . ? Ru C34 C35 C31 -62.1(5) . . . . ? C33 C34 C35 Ru 64.1(5) . . . . ? C34 Ru C35 C31 117.3(7) . . . . ? C32 Ru C35 C31 37.3(5) . . . . ? C33 Ru C35 C31 79.7(5) . . . . ? N Ru C35 C31 -3.9(8) . . . . ? P Ru C35 C31 -101.6(4) . . . . ? Br Ru C35 C31 162.1(4) . . . . ? C31 Ru C35 C34 -117.3(7) . . . . ? C32 Ru C35 C34 -79.9(5) . . . . ? C33 Ru C35 C34 -37.6(5) . . . . ? N Ru C35 C34 -121.1(6) . . . . ? P Ru C35 C34 141.1(5) . . . . ? Br Ru C35 C34 44.8(5) . . . . ? C22 P C41 C42 134.4(5) . . . . ? C51 P C41 C42 -120.5(6) . . . . ? Ru P C41 C42 2.0(6) . . . . ? C22 P C41 C46 -46.7(6) . . . . ? C51 P C41 C46 58.4(6) . . . . ? Ru P C41 C46 -179.1(5) . . . . ? C46 C41 C42 C43 1.9(10) . . . . ? P C41 C42 C43 -179.2(6) . . . . ? C41 C42 C43 C44 1.9(12) . . . . ? C42 C43 C44 C45 -3.3(13) . . . . ? C43 C44 C45 C46 0.7(13) . . . . ? C44 C45 C46 C41 3.1(12) . . . . ? C42 C41 C46 C45 -4.4(11) . . . . ? P C41 C46 C45 176.7(6) . . . . ? C22 P C51 C52 -44.4(6) . . . . ? C41 P C51 C52 -153.0(5) . . . . ? Ru P C51 C52 78.6(6) . . . . ? C22 P C51 C56 144.8(6) . . . . ? C41 P C51 C56 36.2(6) . . . . ? Ru P C51 C56 -92.2(6) . . . . ? C56 C51 C52 C53 -2.4(10) . . . . ? P C51 C52 C53 -173.5(6) . . . . ? C51 C52 C53 C54 1.5(11) . . . . ? C52 C53 C54 C55 0.5(11) . . . . ? C53 C54 C55 C56 -1.5(12) . . . . ? C54 C55 C56 C51 0.5(12) . . . . ? C52 C51 C56 C55 1.5(11) . . . . ? P C51 C56 C55 172.5(6) . . . . ? C35' Ru' P' C21' 156.3(3) . . . . ? C34' Ru' P' C21' -176.9(3) . . . . ? C31' Ru' P' C21' 118.1(3) . . . . ? C32' Ru' P' C21' 104.2(4) . . . . ? C33' Ru' P' C21' 158.4(5) . . . . ? N' Ru' P' C21' 5.5(3) . . . . ? Br' Ru' P' C21' -82.5(2) . . . . ? C35' Ru' P' C51' 41.9(3) . . . . ? C34' Ru' P' C51' 68.8(4) . . . . ? C31' Ru' P' C51' 3.7(3) . . . . ? C32' Ru' P' C51' -10.2(4) . . . . ? C33' Ru' P' C51' 44.1(5) . . . . ? N' Ru' P' C51' -108.9(3) . . . . ? Br' Ru' P' C51' 163.1(2) . . . . ? C35' Ru' P' C41' -76.0(4) . . . . ? C34' Ru' P' C41' -49.1(4) . . . . ? C31' Ru' P' C41' -114.2(3) . . . . ? C32' Ru' P' C41' -128.1(4) . . . . ? C33' Ru' P' C41' -73.9(5) . . . . ? N' Ru' P' C41' 133.2(3) . . . . ? Br' Ru' P' C41' 45.2(3) . . . . ? C35' Ru' N' C3' -12.6(7) . . . . ? C34' Ru' N' C3' -94.4(6) . . . . ? C31' Ru' N' C3' -16.7(5) . . . . ? C32' Ru' N' C3' -51.4(5) . . . . ? C33' Ru' N' C3' -86.0(5) . . . . ? P' Ru' N' C3' 81.6(4) . . . . ? Br' Ru' N' C3' -180.0(4) . . . . ? C35' Ru' N' C4' 101.7(6) . . . . ? C34' Ru' N' C4' 19.8(7) . . . . ? C31' Ru' N' C4' 97.5(5) . . . . ? C32' Ru' N' C4' 62.9(4) . . . . ? C33' Ru' N' C4' 28.3(5) . . . . ? P' Ru' N' C4' -164.1(4) . . . . ? Br' Ru' N' C4' -65.7(4) . . . . ? C35' Ru' N' C1' -139.9(5) . . . . ? C34' Ru' N' C1' 138.3(5) . . . . ? C31' Ru' N' C1' -144.0(4) . . . . ? C32' Ru' N' C1' -178.7(4) . . . . ? C33' Ru' N' C1' 146.7(4) . . . . ? P' Ru' N' C1' -45.7(4) . . . . ? Br' Ru' N' C1' 52.7(4) . . . . ? C3' N' C1' C22' -53.3(7) . . . . ? C4' N' C1' C22' -168.8(5) . . . . ? Ru' N' C1' C22' 75.0(5) . . . . ? C3' N' C1' C2' 72.7(7) . . . . ? C4' N' C1' C2' -42.9(7) . . . . ? Ru' N' C1' C2' -159.1(5) . . . . ? C13' Fe' C11' C15' 79.9(7) . . . . ? C23' Fe' C11' C15' -78.5(7) . . . . ? C12' Fe' C11' C15' 117.0(9) . . . . ? C24' Fe' C11' C15' -43.3(10) . . . . ? C14' Fe' C11' C15' 38.4(7) . . . . ? C22' Fe' C11' C15' -121.9(6) . . . . ? C25' Fe' C11' C15' 163.1(10) . . . . ? C21' Fe' C11' C15' -163.9(6) . . . . ? C13' Fe' C11' C12' -37.1(6) . . . . ? C23' Fe' C11' C12' 164.5(6) . . . . ? C15' Fe' C11' C12' -117.0(9) . . . . ? C24' Fe' C11' C12' -160.3(7) . . . . ? C14' Fe' C11' C12' -78.6(7) . . . . ? C22' Fe' C11' C12' 121.1(6) . . . . ? C25' Fe' C11' C12' 46.1(13) . . . . ? C21' Fe' C11' C12' 79.1(7) . . . . ? C15' C11' C12' C13' -0.1(10) . . . . ? Fe' C11' C12' C13' 61.0(6) . . . . ? C15' C11' C12' Fe' -61.0(6) . . . . ? C11' Fe' C12' C13' -116.8(9) . . . . ? C23' Fe' C12' C13' -156.8(9) . . . . ? C15' Fe' C12' C13' -79.0(7) . . . . ? C24' Fe' C12' C13' 38.6(13) . . . . ? C14' Fe' C12' C13' -35.4(7) . . . . ? C22' Fe' C12' C13' 164.4(6) . . . . ? C25' Fe' C12' C13' 77.9(7) . . . . ? C21' Fe' C12' C13' 120.7(7) . . . . ? C13' Fe' C12' C11' 116.8(9) . . . . ? C23' Fe' C12' C11' -40.0(12) . . . . ? C15' Fe' C12' C11' 37.8(6) . . . . ? C24' Fe' C12' C11' 155.4(8) . . . . ? C14' Fe' C12' C11' 81.4(6) . . . . ? C22' Fe' C12' C11' -78.8(6) . . . . ? C25' Fe' C12' C11' -165.3(5) . . . . ? C21' Fe' C12' C11' -122.5(5) . . . . ? C11' C12' C13' C14' 1.0(11) . . . . ? Fe' C12' C13' C14' 61.1(8) . . . . ? C11' C12' C13' Fe' -60.1(6) . . . . ? C11' Fe' C13' C14' -80.7(7) . . . . ? C23' Fe' C13' C14' 35.1(14) . . . . ? C12' Fe' C13' C14' -121.2(10) . . . . ? C15' Fe' C13' C14' -37.4(7) . . . . ? C24' Fe' C13' C14' 73.9(8) . . . . ? C22' Fe' C13' C14' -159.4(8) . . . . ? C25' Fe' C13' C14' 117.0(7) . . . . ? C21' Fe' C13' C14' 160.6(6) . . . . ? C11' Fe' C13' C12' 40.5(6) . . . . ? C23' Fe' C13' C12' 156.3(9) . . . . ? C15' Fe' C13' C12' 83.7(7) . . . . ? C24' Fe' C13' C12' -165.0(6) . . . . ? C14' Fe' C13' C12' 121.2(10) . . . . ? C22' Fe' C13' C12' -38.2(14) . . . . ? C25' Fe' C13' C12' -121.9(6) . . . . ? C21' Fe' C13' C12' -78.2(7) . . . . ? C12' C13' C14' C15' -1.6(12) . . . . ? Fe' C13' C14' C15' 59.1(7) . . . . ? C12' C13' C14' Fe' -60.7(7) . . . . ? C11' Fe' C14' C13' 82.0(8) . . . . ? C23' Fe' C14' C13' -165.8(6) . . . . ? C12' Fe' C14' C13' 35.8(7) . . . . ? C15' Fe' C14' C13' 120.1(10) . . . . ? C24' Fe' C14' C13' -124.0(7) . . . . ? C22' Fe' C14' C13' 157.5(10) . . . . ? C25' Fe' C14' C13' -81.8(8) . . . . ? C21' Fe' C14' C13' -45.3(13) . . . . ? C13' Fe' C14' C15' -120.1(10) . . . . ? C11' Fe' C14' C15' -38.0(6) . . . . ? C23' Fe' C14' C15' 74.1(7) . . . . ? C12' Fe' C14' C15' -84.2(7) . . . . ? C24' Fe' C14' C15' 115.9(7) . . . . ? C22' Fe' C14' C15' 37.4(15) . . . . ? C25' Fe' C14' C15' 158.2(6) . . . . ? C21' Fe' C14' C15' -165.4(8) . . . . ? C12' C11' C15' C14' -0.8(10) . . . . ? Fe' C11' C15' C14' -61.0(6) . . . . ? C12' C11' C15' Fe' 60.2(6) . . . . ? C13' C14' C15' C11' 1.4(11) . . . . ? Fe' C14' C15' C11' 60.7(6) . . . . ? C13' C14' C15' Fe' -59.3(7) . . . . ? C13' Fe' C15' C11' -81.9(7) . . . . ? C23' Fe' C15' C11' 118.5(6) . . . . ? C12' Fe' C15' C11' -40.1(6) . . . . ? C24' Fe' C15' C11' 160.4(5) . . . . ? C14' Fe' C15' C11' -117.5(9) . . . . ? C22' Fe' C15' C11' 76.5(7) . . . . ? C25' Fe' C15' C11' -168.2(7) . . . . ? C21' Fe' C15' C11' 44.7(13) . . . . ? C13' Fe' C15' C14' 35.6(7) . . . . ? C11' Fe' C15' C14' 117.5(9) . . . . ? C23' Fe' C15' C14' -123.9(7) . . . . ? C12' Fe' C15' C14' 77.5(8) . . . . ? C24' Fe' C15' C14' -82.0(8) . . . . ? C22' Fe' C15' C14' -166.0(7) . . . . ? C25' Fe' C15' C14' -50.7(12) . . . . ? C21' Fe' C15' C14' 162.2(10) . . . . ? C51' P' C21' C25' -37.8(6) . . . . ? C41' P' C21' C25' 66.5(6) . . . . ? Ru' P' C21' C25' -158.4(5) . . . . ? C51' P' C21' C22' 131.3(5) . . . . ? C41' P' C21' C22' -124.4(5) . . . . ? Ru' P' C21' C22' 10.7(6) . . . . ? C51' P' C21' Fe' -136.4(4) . . . . ? C41' P' C21' Fe' -32.1(5) . . . . ? Ru' P' C21' Fe' 103.0(4) . . . . ? C13' Fe' C21' C25' -82.0(6) . . . . ? C11' Fe' C21' C25' -166.2(5) . . . . ? C23' Fe' C21' C25' 80.2(4) . . . . ? C12' Fe' C21' C25' -122.1(5) . . . . ? C15' Fe' C21' C25' 160.3(10) . . . . ? C24' Fe' C21' C25' 36.7(4) . . . . ? C14' Fe' C21' C25' -50.1(11) . . . . ? C22' Fe' C21' C25' 118.6(5) . . . . ? C13' Fe' C21' C22' 159.4(5) . . . . ? C11' Fe' C21' C22' 75.2(5) . . . . ? C23' Fe' C21' C22' -38.4(3) . . . . ? C12' Fe' C21' C22' 119.3(5) . . . . ? C15' Fe' C21' C22' 41.7(11) . . . . ? C24' Fe' C21' C22' -81.9(4) . . . . ? C14' Fe' C21' C22' -168.8(10) . . . . ? C25' Fe' C21' C22' -118.6(5) . . . . ? C13' Fe' C21' P' 42.7(7) . . . . ? C11' Fe' C21' P' -41.6(6) . . . . ? C23' Fe' C21' P' -155.2(5) . . . . ? C12' Fe' C21' P' 2.5(6) . . . . ? C15' Fe' C21' P' -75.1(12) . . . . ? C24' Fe' C21' P' 161.3(5) . . . . ? C14' Fe' C21' P' 74.5(11) . . . . ? C22' Fe' C21' P' -116.7(6) . . . . ? C25' Fe' C21' P' 124.6(7) . . . . ? C25' C21' C22' C23' -0.2(7) . . . . ? P' C21' C22' C23' -171.4(4) . . . . ? Fe' C21' C22' C23' 59.0(4) . . . . ? C25' C21' C22' C1' -177.5(6) . . . . ? P' C21' C22' C1' 11.4(9) . . . . ? Fe' C21' C22' C1' -118.3(6) . . . . ? C25' C21' C22' Fe' -59.2(4) . . . . ? P' C21' C22' Fe' 129.7(5) . . . . ? N' C1' C22' C23' 125.0(6) . . . . ? C2' C1' C22' C23' -2.8(9) . . . . ? N' C1' C22' C21' -58.2(8) . . . . ? C2' C1' C22' C21' 174.0(6) . . . . ? N' C1' C22' Fe' -147.6(4) . . . . ? C2' C1' C22' Fe' 84.6(7) . . . . ? C13' Fe' C22' C23' -172.3(10) . . . . ? C11' Fe' C22' C23' 116.7(5) . . . . ? C12' Fe' C22' C23' 160.2(5) . . . . ? C15' Fe' C22' C23' 76.3(5) . . . . ? C24' Fe' C22' C23' -37.0(4) . . . . ? C14' Fe' C22' C23' 48.4(12) . . . . ? C25' Fe' C22' C23' -80.5(4) . . . . ? C21' Fe' C22' C23' -118.5(5) . . . . ? C13' Fe' C22' C21' -53.9(11) . . . . ? C11' Fe' C22' C21' -124.8(4) . . . . ? C23' Fe' C22' C21' 118.5(5) . . . . ? C12' Fe' C22' C21' -81.4(5) . . . . ? C15' Fe' C22' C21' -165.2(5) . . . . ? C24' Fe' C22' C21' 81.4(4) . . . . ? C14' Fe' C22' C21' 166.9(10) . . . . ? C25' Fe' C22' C21' 38.0(4) . . . . ? C13' Fe' C22' C1' 67.8(12) . . . . ? C11' Fe' C22' C1' -3.1(6) . . . . ? C23' Fe' C22' C1' -119.8(7) . . . . ? C12' Fe' C22' C1' 40.3(7) . . . . ? C15' Fe' C22' C1' -43.5(7) . . . . ? C24' Fe' C22' C1' -156.9(6) . . . . ? C14' Fe' C22' C1' -71.5(12) . . . . ? C25' Fe' C22' C1' 159.7(6) . . . . ? C21' Fe' C22' C1' 121.7(7) . . . . ? C21' C22' C23' C24' -0.2(7) . . . . ? C1' C22' C23' C24' 177.2(6) . . . . ? Fe' C22' C23' C24' 59.4(5) . . . . ? C21' C22' C23' Fe' -59.6(4) . . . . ? C1' C22' C23' Fe' 117.7(6) . . . . ? C13' Fe' C23' C24' 52.2(12) . . . . ? C11' Fe' C23' C24' 158.0(5) . . . . ? C12' Fe' C23' C24' -172.0(9) . . . . ? C15' Fe' C23' C24' 117.5(5) . . . . ? C14' Fe' C23' C24' 77.5(6) . . . . ? C22' Fe' C23' C24' -120.0(5) . . . . ? C25' Fe' C23' C24' -37.7(4) . . . . ? C21' Fe' C23' C24' -81.6(4) . . . . ? C13' Fe' C23' C22' 172.1(10) . . . . ? C11' Fe' C23' C22' -82.0(5) . . . . ? C12' Fe' C23' C22' -52.0(10) . . . . ? C15' Fe' C23' C22' -122.5(5) . . . . ? C24' Fe' C23' C22' 120.0(5) . . . . ? C14' Fe' C23' C22' -162.6(5) . . . . ? C25' Fe' C23' C22' 82.3(4) . . . . ? C21' Fe' C23' C22' 38.3(3) . . . . ? C22' C23' C24' C25' 0.5(8) . . . . ? Fe' C23' C24' C25' 59.8(5) . . . . ? C22' C23' C24' Fe' -59.3(4) . . . . ? C13' Fe' C24' C23' -160.2(6) . . . . ? C11' Fe' C24' C23' -49.7(9) . . . . ? C12' Fe' C24' C23' 171.6(9) . . . . ? C15' Fe' C24' C23' -80.0(6) . . . . ? C14' Fe' C24' C23' -121.9(5) . . . . ? C22' Fe' C24' C23' 37.8(4) . . . . ? C25' Fe' C24' C23' 119.0(6) . . . . ? C21' Fe' C24' C23' 82.1(4) . . . . ? C13' Fe' C24' C25' 80.7(6) . . . . ? C11' Fe' C24' C25' -168.7(7) . . . . ? C23' Fe' C24' C25' -119.0(6) . . . . ? C12' Fe' C24' C25' 52.6(11) . . . . ? C15' Fe' C24' C25' 161.0(5) . . . . ? C14' Fe' C24' C25' 119.1(6) . . . . ? C22' Fe' C24' C25' -81.3(4) . . . . ? C21' Fe' C24' C25' -37.0(4) . . . . ? C23' C24' C25' C21' -0.7(8) . . . . ? Fe' C24' C25' C21' 58.7(5) . . . . ? C23' C24' C25' Fe' -59.3(5) . . . . ? C22' C21' C25' C24' 0.6(7) . . . . ? P' C21' C25' C24' 171.0(5) . . . . ? Fe' C21' C25' C24' -58.4(5) . . . . ? C22' C21' C25' Fe' 59.0(4) . . . . ? P' C21' C25' Fe' -130.5(5) . . . . ? C13' Fe' C25' C24' -120.2(6) . . . . ? C11' Fe' C25' C24' 163.2(10) . . . . ? C23' Fe' C25' C24' 37.8(4) . . . . ? C12' Fe' C25' C24' -160.6(5) . . . . ? C15' Fe' C25' C24' -43.8(10) . . . . ? C14' Fe' C25' C24' -79.8(6) . . . . ? C22' Fe' C25' C24' 82.4(4) . . . . ? C21' Fe' C25' C24' 120.8(6) . . . . ? C13' Fe' C25' C21' 119.0(6) . . . . ? C11' Fe' C25' C21' 42.4(12) . . . . ? C23' Fe' C25' C21' -83.0(4) . . . . ? C12' Fe' C25' C21' 78.6(6) . . . . ? C15' Fe' C25' C21' -164.6(8) . . . . ? C24' Fe' C25' C21' -120.8(6) . . . . ? C14' Fe' C25' C21' 159.4(6) . . . . ? C22' Fe' C25' C21' -38.4(4) . . . . ? C35' Ru' C31' C32' 114.8(6) . . . . ? C34' Ru' C31' C32' 77.8(5) . . . . ? C33' Ru' C31' C32' 35.3(5) . . . . ? N' Ru' C31' C32' -68.5(5) . . . . ? P' Ru' C31' C32' -163.2(4) . . . . ? Br' Ru' C31' C32' 70.0(7) . . . . ? C34' Ru' C31' C35' -37.0(5) . . . . ? C32' Ru' C31' C35' -114.8(6) . . . . ? C33' Ru' C31' C35' -79.5(5) . . . . ? N' Ru' C31' C35' 176.7(4) . . . . ? P' Ru' C31' C35' 82.0(4) . . . . ? Br' Ru' C31' C35' -44.8(8) . . . . ? C35' C31' C32' C33' 1.5(8) . . . . ? Ru' C31' C32' C33' -60.4(5) . . . . ? C35' C31' C32' Ru' 61.9(5) . . . . ? C35' Ru' C32' C33' 81.3(5) . . . . ? C34' Ru' C32' C33' 37.9(5) . . . . ? C31' Ru' C32' C33' 121.0(7) . . . . ? N' Ru' C32' C33' -118.9(5) . . . . ? P' Ru' C32' C33' 144.0(4) . . . . ? Br' Ru' C32' C33' -27.5(6) . . . . ? C35' Ru' C32' C31' -39.7(5) . . . . ? C34' Ru' C32' C31' -83.1(5) . . . . ? C33' Ru' C32' C31' -121.0(7) . . . . ? N' Ru' C32' C31' 120.1(5) . . . . ? P' Ru' C32' C31' 23.0(6) . . . . ? Br' Ru' C32' C31' -148.5(4) . . . . ? C31' C32' C33' C34' -0.1(8) . . . . ? Ru' C32' C33' C34' -59.7(5) . . . . ? C31' C32' C33' Ru' 59.6(5) . . . . ? C35' Ru' C33' C32' -79.0(5) . . . . ? C34' Ru' C33' C32' -117.6(7) . . . . ? C31' Ru' C33' C32' -35.6(5) . . . . ? N' Ru' C33' C32' 69.4(5) . . . . ? P' Ru' C33' C32' -81.4(7) . . . . ? Br' Ru' C33' C32' 158.8(5) . . . . ? C35' Ru' C33' C34' 38.6(5) . . . . ? C31' Ru' C33' C34' 82.0(5) . . . . ? C32' Ru' C33' C34' 117.6(7) . . . . ? N' Ru' C33' C34' -173.0(4) . . . . ? P' Ru' C33' C34' 36.2(7) . . . . ? Br' Ru' C33' C34' -83.6(4) . . . . ? C32' C33' C34' C35' -1.4(8) . . . . ? Ru' C33' C34' C35' -62.7(5) . . . . ? C32' C33' C34' Ru' 61.3(5) . . . . ? C31' Ru' C34' C35' 37.2(5) . . . . ? C32' Ru' C34' C35' 79.1(5) . . . . ? C33' Ru' C34' C35' 116.1(7) . . . . ? N' Ru' C34' C35' 128.8(6) . . . . ? P' Ru' C34' C35' -46.7(6) . . . . ? Br' Ru' C34' C35' -146.2(5) . . . . ? C35' Ru' C34' C33' -116.1(7) . . . . ? C31' Ru' C34' C33' -78.8(5) . . . . ? C32' Ru' C34' C33' -36.9(4) . . . . ? N' Ru' C34' C33' 12.7(7) . . . . ? P' Ru' C34' C33' -162.8(3) . . . . ? Br' Ru' C34' C33' 97.8(4) . . . . ? C33' C34' C35' C31' 2.4(8) . . . . ? Ru' C34' C35' C31' -61.9(5) . . . . ? C33' C34' C35' Ru' 64.3(5) . . . . ? C32' C31' C35' C34' -2.4(8) . . . . ? Ru' C31' C35' C34' 61.4(5) . . . . ? C32' C31' C35' Ru' -63.8(5) . . . . ? C31' Ru' C35' C34' -118.8(7) . . . . ? C32' Ru' C35' C34' -80.3(5) . . . . ? C33' Ru' C35' C34' -38.4(5) . . . . ? N' Ru' C35' C34' -125.0(6) . . . . ? P' Ru' C35' C34' 140.6(5) . . . . ? Br' Ru' C35' C34' 40.3(6) . . . . ? C34' Ru' C35' C31' 118.8(7) . . . . ? C32' Ru' C35' C31' 38.5(4) . . . . ? C33' Ru' C35' C31' 80.4(5) . . . . ? N' Ru' C35' C31' -6.2(8) . . . . ? P' Ru' C35' C31' -100.7(4) . . . . ? Br' Ru' C35' C31' 159.1(4) . . . . ? C21' P' C41' C42' 128.5(6) . . . . ? C51' P' C41' C42' -127.1(6) . . . . ? Ru' P' C41' C42' -3.6(7) . . . . ? C21' P' C41' C46' -50.4(7) . . . . ? C51' P' C41' C46' 54.1(7) . . . . ? Ru' P' C41' C46' 177.5(5) . . . . ? C46' C41' C42' C43' 2.8(12) . . . . ? P' C41' C42' C43' -176.1(7) . . . . ? C41' C42' C43' C44' -3.6(13) . . . . ? C42' C43' C44' C45' 3.6(14) . . . . ? C43' C44' C45' C46' -2.8(14) . . . . ? C44' C45' C46' C41' 2.0(13) . . . . ? C42' C41' C46' C45' -1.9(12) . . . . ? P' C41' C46' C45' 176.9(6) . . . . ? C21' P' C51' C52' -47.0(6) . . . . ? C41' P' C51' C52' -154.9(5) . . . . ? Ru' P' C51' C52' 75.9(5) . . . . ? C21' P' C51' C56' 138.2(6) . . . . ? C41' P' C51' C56' 30.3(6) . . . . ? Ru' P' C51' C56' -98.9(6) . . . . ? C56' C51' C52' C53' 0.1(10) . . . . ? P' C51' C52' C53' -174.9(5) . . . . ? C51' C52' C53' C54' 0.6(11) . . . . ? C52' C53' C54' C55' -1.1(12) . . . . ? C53' C54' C55' C56' 0.7(13) . . . . ? C52' C51' C56' C55' -0.4(11) . . . . ? P' C51' C56' C55' 174.6(6) . . . . ? C54' C55' C56' C51' 0.0(13) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 24.91 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.918 _refine_diff_density_min -0.701 _refine_diff_density_rms 0.096 #========================================================================= # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];,./ #========================================================================= # END of CIF #=========================================================================