# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2149 data_NL9806 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C86.50 H71 Cl Fe2 O1.50 P4 Ru' _chemical_formula_weight 1506.53 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 33.377(4) _cell_length_b 10.2787(10) _cell_length_c 22.969(3) _cell_angle_alpha 90.00 _cell_angle_beta 109.633(8) _cell_angle_gamma 90.00 _cell_volume 7421.8(15) _cell_formula_units_Z 4 _cell_measurement_temperature 183(2) _cell_measurement_reflns_used 30 _cell_measurement_theta_min 4.11 _cell_measurement_theta_max 29.92 _exptl_crystal_description plates _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.348 _exptl_crystal_density_method ? _exptl_crystal_F_000 3100 _exptl_absorpt_coefficient_mu 6.227 _exptl_absorpt_correction_type 'Lamina [1 0 0]' _exptl_absorpt_correction_T_min 0.4418 _exptl_absorpt_correction_T_max 1.0000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 183(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10144 _diffrn_reflns_av_R_equivalents 0.1106 _diffrn_reflns_av_sigmaI/netI 0.1309 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 60.04 _reflns_number_total 9878 _reflns_number_observed 5844 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 1244 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1738P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8634 _refine_ls_number_parameters 788 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.1655 _refine_ls_R_factor_obs 0.0983 _refine_ls_wR_factor_all 0.3165 _refine_ls_wR_factor_obs 0.2455 _refine_ls_goodness_of_fit_all 1.053 _refine_ls_goodness_of_fit_obs 1.159 _refine_ls_restrained_S_all 1.138 _refine_ls_restrained_S_obs 1.157 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ru Ru 0.16707(3) 0.11085(9) 0.33076(4) 0.0265(3) Uani 1 d . . Fe1 Fe 0.50413(7) 0.3317(3) 0.61694(12) 0.0518(7) Uani 1 d . . Fe2 Fe 0.38488(7) 0.6715(3) 0.11274(11) 0.0449(6) Uani 1 d . . Cl Cl 0.09520(8) 0.0208(3) 0.31694(13) 0.0352(7) Uani 1 d . . P1 P 0.16004(9) -0.0233(3) 0.24491(13) 0.0292(7) Uani 1 d . . P2 P 0.19277(9) -0.0962(3) 0.36669(13) 0.0313(7) Uani 1 d . . P3 P 0.17985(9) 0.2382(3) 0.41842(13) 0.0309(7) Uani 1 d . . P4 P 0.14686(9) 0.3267(3) 0.30086(14) 0.0307(7) Uani 1 d . . C1 C 0.2936(4) 0.2980(14) 0.3348(7) 0.040(3) Uani 1 d . . C2 C 0.3271(4) 0.3038(14) 0.3925(6) 0.040(3) Uani 1 d . . C3 C 0.3638(4) 0.3817(16) 0.3979(6) 0.039(3) Uani 1 d . . C4 C 0.3670(4) 0.4466(15) 0.3477(7) 0.040(3) Uani 1 d . . C5 C 0.3335(4) 0.4404(16) 0.2906(6) 0.042(3) Uani 1 d . . C6 C 0.2983(4) 0.3669(14) 0.2839(6) 0.038(3) Uani 1 d . . C7 C 0.2565(4) 0.2321(13) 0.3309(6) 0.034(3) Uani 1 d . . C8 C 0.2227(4) 0.1785(11) 0.3298(5) 0.031(3) Uani 1 d . . C9 C 0.3956(4) 0.3922(16) 0.4583(7) 0.044(3) Uani 1 d . . C10 C 0.4219(4) 0.4100(14) 0.5080(7) 0.039(3) Uani 1 d . . C11 C 0.3366(4) 0.5208(18) 0.2413(8) 0.050(4) Uani 1 d . . C12 C 0.3377(4) 0.5986(15) 0.2020(7) 0.041(3) Uani 1 d . . C13 C 0.1978(2) 0.0634(9) 0.1622(4) 0.049(4) Uani 1 d G . H13A H 0.1738(2) 0.1192(9) 0.1482(4) 0.059 Uiso 1 calc R . C14 C 0.2293(3) 0.0694(10) 0.1352(4) 0.055(4) Uani 1 d G . H14A H 0.2268(4) 0.1294(13) 0.1027(6) 0.066 Uiso 1 calc R . C15 C 0.2645(3) -0.0122(11) 0.1557(4) 0.051(4) Uani 1 d G . H15A H 0.2860(3) -0.0081(15) 0.1372(6) 0.061 Uiso 1 calc R . C16 C 0.2681(3) -0.1000(10) 0.2032(5) 0.054(4) Uani 1 d G . H16A H 0.2922(3) -0.1559(14) 0.2173(7) 0.064 Uiso 1 calc R . C17 C 0.2367(3) -0.1061(9) 0.2303(4) 0.046(3) Uani 1 d G . H17A H 0.2392(4) -0.1661(13) 0.2628(6) 0.056 Uiso 1 calc R . C18 C 0.2015(2) -0.0244(9) 0.2097(4) 0.036(3) Uani 1 d G . C19 C 0.0787(3) 0.0368(7) 0.1624(4) 0.044(3) Uani 1 d G . H19A H 0.0807(3) 0.1136(7) 0.1862(4) 0.053 Uiso 1 calc R . C20 C 0.0426(2) 0.0145(9) 0.1111(4) 0.052(4) Uani 1 d G . H20A H 0.0201(3) 0.0760(12) 0.1000(6) 0.063 Uiso 1 calc R . C21 C 0.0396(2) -0.0979(9) 0.0762(3) 0.045(4) Uani 1 d G . H21A H 0.0150(3) -0.1131(13) 0.0412(5) 0.054 Uiso 1 calc R . C22 C 0.0726(3) -0.1879(8) 0.0925(4) 0.044(3) Uani 1 d G . H22A H 0.0705(4) -0.2647(9) 0.0687(5) 0.053 Uiso 1 calc R . C23 C 0.1086(2) -0.1656(8) 0.1438(4) 0.043(3) Uani 1 d G . H23A H 0.1312(3) -0.2271(10) 0.1549(6) 0.051 Uiso 1 calc R . C24 C 0.1117(2) -0.0532(8) 0.1787(3) 0.036(3) Uani 1 d G . C25 C 0.1662(4) -0.1731(13) 0.2916(6) 0.030(3) Uani 1 d . . H25A H 0.1385(4) -0.2123(13) 0.2888(6) 0.036 Uiso 1 calc R . H25B H 0.1844(4) -0.2386(13) 0.2810(6) 0.036 Uiso 1 calc R . C26 C 0.1374(2) -0.2238(11) 0.4179(3) 0.048(4) Uani 1 d G . H26A H 0.1158(2) -0.2111(11) 0.3791(3) 0.057 Uiso 1 calc R . C27 C 0.1276(2) -0.2802(12) 0.4665(5) 0.059(4) Uani 1 d G . H27A H 0.0992(3) -0.3060(17) 0.4608(6) 0.070 Uiso 1 calc R . C28 C 0.1593(3) -0.2988(11) 0.5233(4) 0.055(4) Uani 1 d G . H28A H 0.1526(4) -0.3374(15) 0.5565(5) 0.066 Uiso 1 calc R . C29 C 0.2009(3) -0.2611(11) 0.5316(3) 0.054(4) Uani 1 d G . H29A H 0.2225(4) -0.2738(16) 0.5704(4) 0.065 Uiso 1 calc R . C30 C 0.2107(2) -0.2047(10) 0.4830(4) 0.044(3) Uani 1 d G . H30A H 0.2391(2) -0.1789(15) 0.4887(5) 0.053 Uiso 1 calc R . C31 C 0.1790(3) -0.1861(9) 0.4262(3) 0.035(3) Uani 1 d G . C32 C 0.2563(3) -0.2769(8) 0.3787(5) 0.059(5) Uani 1 d G . H32A H 0.2338(3) -0.3386(8) 0.3699(5) 0.070 Uiso 1 calc R . C33 C 0.2973(4) -0.3175(10) 0.3856(6) 0.079(7) Uani 1 d G . H33A H 0.3030(5) -0.4069(11) 0.3814(8) 0.095 Uiso 1 calc R . C34 C 0.3302(2) -0.2271(15) 0.3986(6) 0.088(8) Uani 1 d G . H34A H 0.3582(3) -0.2548(19) 0.4033(9) 0.106 Uiso 1 calc R . C35 C 0.3219(3) -0.0962(13) 0.4048(6) 0.089(7) Uani 1 d G . H35A H 0.3444(3) -0.0345(16) 0.4136(9) 0.107 Uiso 1 calc R . C36 C 0.2809(3) -0.0556(8) 0.3979(5) 0.060(5) Uani 1 d G . H36A H 0.2752(4) 0.0338(8) 0.4021(8) 0.072 Uiso 1 calc R . C37 C 0.2480(2) -0.1460(8) 0.3849(4) 0.030(3) Uani 1 d G . C38 C 0.1152(3) 0.1433(7) 0.4574(4) 0.049(4) Uani 1 d G . H38A H 0.1191(3) 0.0640(7) 0.4388(4) 0.059 Uiso 1 calc R . C39 C 0.0841(3) 0.1521(9) 0.4850(5) 0.056(4) Uani 1 d G . H39A H 0.0668(4) 0.0789(12) 0.4853(7) 0.067 Uiso 1 calc R . C40 C 0.0782(3) 0.2681(11) 0.5123(5) 0.057(4) Uani 1 d G . H40A H 0.0570(4) 0.2742(15) 0.5311(7) 0.068 Uiso 1 calc R . C41 C 0.1035(3) 0.3753(9) 0.5119(5) 0.065(5) Uani 1 d G . H41A H 0.0996(5) 0.4546(10) 0.5305(7) 0.078 Uiso 1 calc R . C42 C 0.1347(3) 0.3665(8) 0.4842(5) 0.045(3) Uani 1 d G . H42A H 0.1519(4) 0.4397(9) 0.4840(7) 0.054 Uiso 1 calc R . C43 C 0.1405(2) 0.2505(9) 0.4570(4) 0.032(3) Uani 1 d G . C44 C 0.2315(3) 0.1395(9) 0.5298(4) 0.053(4) Uani 1 d G . H44A H 0.2081(3) 0.0832(9) 0.5254(4) 0.063 Uiso 1 calc R . C45 C 0.2681(3) 0.1289(10) 0.5812(4) 0.066(5) Uani 1 d G . H45A H 0.2698(4) 0.0654(14) 0.6120(5) 0.079 Uiso 1 calc R . C46 C 0.3024(2) 0.2114(12) 0.5877(4) 0.062(5) Uani 1 d G . H46A H 0.3274(3) 0.2041(17) 0.6229(5) 0.075 Uiso 1 calc R . C47 C 0.3000(2) 0.3044(11) 0.5427(4) 0.061(5) Uani 1 d G . H47A H 0.3234(3) 0.3607(15) 0.5471(6) 0.073 Uiso 1 calc R . C48 C 0.2633(3) 0.3150(9) 0.4913(4) 0.046(4) Uani 1 d G . H48A H 0.2617(4) 0.3785(12) 0.4605(5) 0.056 Uiso 1 calc R . C49 C 0.2291(2) 0.2325(9) 0.4848(3) 0.039(3) Uani 1 d G . C50 C 0.1777(4) 0.3906(12) 0.3786(6) 0.036(3) Uani 1 d . . H50A H 0.2062(4) 0.4226(12) 0.3811(6) 0.043 Uiso 1 calc R . H50B H 0.1621(4) 0.4588(12) 0.3928(6) 0.043 Uiso 1 calc R . C51 C 0.0659(3) 0.3395(7) 0.3104(4) 0.045(3) Uani 1 d G . H51A H 0.0715(3) 0.2540(7) 0.3268(4) 0.053 Uiso 1 calc R . C52 C 0.0280(2) 0.4011(10) 0.3068(5) 0.053(4) Uani 1 d G . H52A H 0.0078(3) 0.3577(14) 0.3207(7) 0.064 Uiso 1 calc R . C53 C 0.0198(2) 0.5262(10) 0.2828(5) 0.069(6) Uani 1 d G . H53A H -0.0061(3) 0.5683(14) 0.2803(7) 0.083 Uiso 1 calc R . C54 C 0.0493(3) 0.5898(8) 0.2623(5) 0.060(5) Uani 1 d G . H54A H 0.0437(4) 0.6753(9) 0.2459(7) 0.072 Uiso 1 calc R . C55 C 0.0872(3) 0.5282(8) 0.2659(4) 0.047(4) Uani 1 d G . H55A H 0.1074(4) 0.5717(12) 0.2520(6) 0.057 Uiso 1 calc R . C56 C 0.0954(2) 0.4031(8) 0.2899(4) 0.036(3) Uani 1 d G . C57 C 0.1989(3) 0.4899(9) 0.2564(3) 0.044(3) Uani 1 d G . H57A H 0.2152(3) 0.5075(9) 0.2983(3) 0.052 Uiso 1 calc R . C58 C 0.2104(3) 0.5451(10) 0.2091(5) 0.053(4) Uani 1 d G . H58A H 0.2346(4) 0.6005(14) 0.2186(7) 0.063 Uiso 1 calc R . C59 C 0.1866(4) 0.5194(12) 0.1478(4) 0.067(5) Uani 1 d G . H59A H 0.1945(6) 0.5571(17) 0.1154(5) 0.081 Uiso 1 calc R . C60 C 0.1513(4) 0.4383(14) 0.1338(3) 0.094(8) Uani 1 d G . H60A H 0.1351(6) 0.4207(20) 0.0919(3) 0.112 Uiso 1 calc R . C61 C 0.1398(3) 0.3830(12) 0.1811(4) 0.070(6) Uani 1 d G . H61A H 0.1157(4) 0.3276(17) 0.1715(6) 0.085 Uiso 1 calc R . C62 C 0.1636(3) 0.4088(9) 0.2424(3) 0.035(3) Uani 1 d G . C63 C 0.4467(5) 0.3768(22) 0.6235(8) 0.063(5) Uani 1 d . . H63A H 0.4257(5) 0.3164(22) 0.6258(8) 0.075 Uiso 1 calc R . C64 C 0.4806(8) 0.4331(26) 0.6743(9) 0.089(8) Uani 1 d . . H64A H 0.4856(8) 0.4161(26) 0.7168(9) 0.107 Uiso 1 calc R . C65 C 0.5051(8) 0.5168(22) 0.6513(13) 0.103(10) Uani 1 d . . H65A H 0.5296(8) 0.5641(22) 0.6750(13) 0.124 Uiso 1 calc R . C66 C 0.4861(5) 0.5171(16) 0.5851(9) 0.062(5) Uani 1 d . . H66A H 0.4955(5) 0.5666(16) 0.5571(9) 0.074 Uiso 1 calc R . C67 C 0.4515(5) 0.4319(16) 0.5692(8) 0.050(4) Uani 1 d . . C68 C 0.5052(6) 0.1385(19) 0.6042(12) 0.075(6) Uani 1 d . . H68A H 0.4820(6) 0.0802(19) 0.5978(12) 0.089 Uiso 1 calc R . C69 C 0.5348(6) 0.1719(19) 0.6630(12) 0.076(6) Uani 1 d . . H69A H 0.5347(6) 0.1425(19) 0.7022(12) 0.092 Uiso 1 calc R . C70 C 0.5640(5) 0.2568(19) 0.6516(9) 0.067(6) Uani 1 d . . H70A H 0.5876(5) 0.2957(19) 0.6823(9) 0.081 Uiso 1 calc R . C71 C 0.5531(6) 0.2757(20) 0.5873(10) 0.068(5) Uani 1 d . . H71A H 0.5684(6) 0.3273(20) 0.5675(10) 0.081 Uiso 1 calc R . C72 C 0.5148(5) 0.2033(19) 0.5567(11) 0.072(6) Uani 1 d . . H72A H 0.4993(5) 0.2001(19) 0.5137(11) 0.086 Uiso 1 calc R . C73 C 0.3692(5) 0.7986(15) 0.1675(7) 0.047(4) Uani 1 d . . H73A H 0.3874(5) 0.8271(15) 0.2069(7) 0.057 Uiso 1 calc R . C74 C 0.3645(5) 0.8601(17) 0.1100(10) 0.061(5) Uani 1 d . . H74A H 0.3784(5) 0.9368(17) 0.1036(10) 0.073 Uiso 1 calc R . C75 C 0.3346(5) 0.7824(19) 0.0637(7) 0.057(4) Uani 1 d . . H75A H 0.3260(5) 0.7960(19) 0.0203(7) 0.069 Uiso 1 calc R . C76 C 0.3205(5) 0.6847(19) 0.0929(8) 0.058(4) Uani 1 d . . H76A H 0.2989(5) 0.6239(19) 0.0726(8) 0.069 Uiso 1 calc R . C77 C 0.3422(4) 0.6871(17) 0.1562(8) 0.048(4) Uani 1 d . . C78 C 0.4446(7) 0.6144(31) 0.1551(15) 0.113(11) Uani 1 d . . H78A H 0.4624(7) 0.6441(31) 0.1944(15) 0.135 Uiso 1 calc R . C79 C 0.4415(7) 0.6711(22) 0.1001(12) 0.076(6) Uani 1 d . . H79A H 0.4559(7) 0.7474(22) 0.0945(12) 0.091 Uiso 1 calc R . C80 C 0.4147(6) 0.5995(26) 0.0559(10) 0.078(7) Uani 1 d . . H80A H 0.4079(6) 0.6160(26) 0.0129(10) 0.094 Uiso 1 calc R . C81 C 0.3983(6) 0.5011(25) 0.0791(12) 0.083(7) Uani 1 d . . H81A H 0.3778(6) 0.4397(25) 0.0562(12) 0.100 Uiso 1 calc R . C82 C 0.4178(9) 0.5063(28) 0.1454(13) 0.100(10) Uani 1 d . . H82A H 0.4135(9) 0.4497(28) 0.1754(13) 0.121 Uiso 1 calc R . O90 O 0.0150(5) -0.3245(13) -0.0403(6) 0.078(4) Uani 1 d D . C91 C 0.0035(4) -0.3843(17) -0.0880(7) 0.052(4) Uani 1 d D . C92 C -0.0199(7) -0.5049(20) -0.0969(8) 0.080(7) Uani 1 d D . H92A H -0.0053(7) -0.5710(20) -0.1131(8) 0.120 Uiso 1 d R . H92B H -0.0487(7) -0.4913(20) -0.1263(8) 0.120 Uiso 1 d R . H92C H -0.0217(7) -0.5341(20) -0.0572(8) 0.120 Uiso 1 d R . C93 C 0.0132(6) -0.3308(23) -0.1400(8) 0.075(6) Uani 1 d D . H93A H -0.0131(6) -0.3218(23) -0.1754(8) 0.113 Uiso 1 d R . H93B H 0.0328(6) -0.3892(23) -0.1509(8) 0.113 Uiso 1 d R . H93C H 0.0266(6) -0.2453(23) -0.1288(8) 0.113 Uiso 1 d R . O95 O 0.4245(10) 0.2313(32) 0.2664(15) 0.102(11) Uani 0.50 d PDU . C96 C 0.4113(8) 0.1629(27) 0.2961(13) 0.052(8) Uani 0.50 d PDU . C97 C 0.3708(8) 0.0931(32) 0.2734(17) 0.061(9) Uani 0.50 d PDU . H97A H 0.3479(8) 0.1505(32) 0.2756(17) 0.091 Uiso 0.50 d PR . H97B H 0.3720(8) 0.0158(32) 0.2989(17) 0.091 Uiso 0.50 d PR . H97C H 0.3653(8) 0.0666(32) 0.2304(17) 0.091 Uiso 0.50 d PR . C98 C 0.4345(10) 0.1505(31) 0.3611(15) 0.078(12) Uani 0.50 d PDU . H98A H 0.4533(10) 0.0744(31) 0.3681(15) 0.117 Uiso 0.50 d PR . H98B H 0.4145(10) 0.1395(31) 0.3837(15) 0.117 Uiso 0.50 d PR . H98C H 0.4516(10) 0.2289(31) 0.3759(15) 0.117 Uiso 0.50 d PR . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.0213(4) 0.0305(5) 0.0181(4) -0.0018(4) -0.0060(3) -0.0018(4) Fe1 0.0303(11) 0.0443(14) 0.0579(15) 0.0015(12) -0.0153(10) 0.0006(10) Fe2 0.0337(11) 0.0515(14) 0.0407(12) 0.0112(11) 0.0008(9) 0.0013(10) Cl 0.0207(13) 0.045(2) 0.0331(14) -0.0030(13) -0.0002(11) -0.0046(12) P1 0.0244(14) 0.036(2) 0.0187(13) -0.0001(12) -0.0046(11) -0.0014(12) P2 0.0247(14) 0.034(2) 0.0231(14) 0.0009(13) -0.0074(11) -0.0027(13) P3 0.0236(14) 0.040(2) 0.0184(13) -0.0027(13) -0.0074(11) -0.0023(12) P4 0.0255(14) 0.033(2) 0.0229(14) 0.0021(13) -0.0054(12) -0.0004(13) C1 0.036(7) 0.031(7) 0.045(7) -0.001(6) 0.002(6) 0.005(6) C2 0.039(7) 0.037(8) 0.035(7) 0.000(6) 0.001(6) -0.002(6) C3 0.027(6) 0.053(9) 0.030(6) -0.012(6) 0.000(5) -0.009(6) C4 0.023(6) 0.047(8) 0.038(7) -0.001(6) -0.005(5) -0.010(6) C5 0.032(7) 0.057(9) 0.032(7) -0.012(6) 0.004(6) -0.010(6) C6 0.030(6) 0.042(8) 0.038(7) -0.001(6) 0.008(5) -0.002(6) C7 0.020(6) 0.040(7) 0.034(6) -0.001(6) -0.001(5) -0.020(5) C8 0.052(8) 0.010(5) 0.024(5) -0.002(5) 0.002(5) 0.011(5) C9 0.025(6) 0.054(9) 0.039(7) 0.009(7) -0.007(6) 0.004(6) C10 0.021(6) 0.045(8) 0.042(8) -0.006(6) -0.001(6) 0.008(5) C11 0.032(7) 0.066(11) 0.051(9) -0.015(9) 0.013(6) -0.005(7) C12 0.040(7) 0.039(8) 0.045(7) -0.010(7) 0.016(6) 0.000(6) C13 0.036(7) 0.047(9) 0.054(9) 0.012(7) 0.001(7) 0.006(6) C14 0.049(9) 0.069(11) 0.054(9) -0.002(8) 0.026(8) 0.001(8) C15 0.035(7) 0.071(11) 0.048(8) 0.001(8) 0.017(6) 0.006(7) C16 0.046(8) 0.060(10) 0.056(9) 0.022(8) 0.018(7) 0.020(8) C17 0.039(7) 0.049(9) 0.049(8) 0.017(7) 0.011(6) 0.010(7) C18 0.021(6) 0.052(9) 0.029(6) -0.014(6) 0.000(5) -0.010(6) C19 0.038(7) 0.043(8) 0.040(7) -0.002(7) -0.002(6) -0.013(6) C20 0.033(7) 0.074(11) 0.027(6) -0.011(7) -0.020(6) 0.007(7) C21 0.023(6) 0.073(11) 0.027(6) 0.007(7) -0.008(5) -0.007(7) C22 0.054(8) 0.037(8) 0.031(7) -0.008(6) 0.000(6) -0.015(6) C23 0.040(7) 0.036(8) 0.031(6) -0.020(6) -0.016(6) -0.002(6) C24 0.033(6) 0.043(8) 0.020(5) 0.005(6) -0.006(5) -0.002(6) C25 0.020(5) 0.035(7) 0.032(6) 0.010(5) 0.003(5) 0.000(5) C26 0.025(6) 0.058(10) 0.046(8) 0.001(7) -0.007(6) 0.000(6) C27 0.055(9) 0.070(12) 0.056(10) 0.010(9) 0.026(8) 0.005(8) C28 0.074(11) 0.041(9) 0.039(8) 0.011(7) 0.006(7) -0.001(8) C29 0.060(10) 0.062(11) 0.032(7) -0.001(7) 0.005(7) -0.002(8) C30 0.046(8) 0.049(9) 0.026(6) 0.004(6) -0.001(6) 0.005(7) C31 0.048(7) 0.017(6) 0.030(6) 0.003(5) -0.001(6) 0.014(5) C32 0.035(8) 0.081(13) 0.047(8) -0.019(9) -0.004(6) 0.016(8) C33 0.068(12) 0.097(16) 0.057(10) 0.008(10) 0.000(9) 0.066(12) C34 0.036(9) 0.163(26) 0.065(12) 0.019(15) 0.016(9) 0.012(13) C35 0.041(10) 0.101(18) 0.107(18) 0.036(15) -0.001(11) 0.007(11) C36 0.038(8) 0.045(9) 0.066(10) 0.025(8) -0.023(7) -0.006(7) C37 0.026(6) 0.030(7) 0.031(6) -0.002(5) 0.007(5) -0.001(5) C38 0.062(9) 0.051(9) 0.029(6) -0.006(6) 0.009(6) -0.015(7) C39 0.047(8) 0.078(12) 0.037(7) -0.003(8) 0.007(7) -0.016(8) C40 0.032(7) 0.088(13) 0.046(8) -0.010(9) 0.008(6) 0.011(8) C41 0.068(11) 0.060(11) 0.076(12) -0.001(10) 0.036(10) 0.010(9) C42 0.048(8) 0.045(9) 0.043(7) -0.004(7) 0.016(7) -0.009(7) C43 0.017(5) 0.053(8) 0.018(5) -0.005(5) -0.007(4) -0.011(5) C44 0.055(9) 0.053(10) 0.033(7) 0.004(7) -0.007(6) 0.026(7) C45 0.056(10) 0.067(12) 0.053(9) 0.015(9) -0.011(8) 0.027(9) C46 0.030(7) 0.103(15) 0.032(7) -0.013(9) -0.018(6) 0.019(9) C47 0.035(8) 0.100(15) 0.033(7) -0.013(9) -0.008(6) -0.015(8) C48 0.030(7) 0.062(10) 0.038(7) -0.001(7) 0.000(6) -0.008(6) C49 0.035(7) 0.046(8) 0.027(6) -0.002(6) -0.003(5) 0.007(6) C50 0.049(7) 0.017(6) 0.028(6) -0.004(5) -0.006(5) -0.019(6) C51 0.041(7) 0.043(8) 0.039(7) -0.003(6) -0.001(6) 0.000(6) C52 0.038(8) 0.048(9) 0.057(9) -0.006(8) -0.006(7) 0.005(7) C53 0.032(8) 0.110(17) 0.050(9) -0.024(10) -0.004(7) 0.004(9) C54 0.054(9) 0.048(10) 0.053(9) -0.003(8) -0.014(7) 0.023(8) C55 0.051(8) 0.040(8) 0.035(7) -0.003(6) -0.006(6) 0.007(7) C56 0.029(6) 0.047(8) 0.021(5) -0.002(6) -0.007(5) -0.001(6) C57 0.051(8) 0.034(7) 0.039(7) 0.013(6) 0.005(6) -0.005(6) C58 0.050(9) 0.033(8) 0.068(10) -0.007(8) 0.011(8) -0.008(7) C59 0.104(15) 0.057(11) 0.053(10) 0.009(9) 0.043(10) -0.009(10) C60 0.119(19) 0.119(20) 0.036(9) 0.015(11) 0.015(10) -0.042(16) C61 0.083(12) 0.097(15) 0.020(6) 0.004(8) 0.003(7) -0.039(11) C62 0.030(6) 0.035(7) 0.031(6) 0.011(6) 0.000(5) 0.013(5) C63 0.044(9) 0.087(14) 0.043(8) 0.002(9) -0.004(7) 0.010(9) C64 0.105(18) 0.094(18) 0.042(10) -0.010(10) -0.010(11) 0.062(15) C65 0.082(15) 0.056(13) 0.103(18) -0.028(13) -0.059(14) 0.011(11) C66 0.057(10) 0.035(9) 0.065(11) -0.003(8) -0.015(8) -0.009(7) C67 0.037(8) 0.045(9) 0.052(9) -0.007(7) -0.006(7) 0.001(6) C68 0.040(9) 0.051(11) 0.110(17) -0.021(11) -0.005(10) -0.005(8) C69 0.047(10) 0.049(11) 0.112(17) 0.020(11) -0.001(10) -0.001(8) C70 0.025(7) 0.062(11) 0.084(13) 0.026(10) -0.023(8) 0.005(7) C71 0.050(10) 0.069(12) 0.076(12) 0.009(10) 0.011(9) -0.005(9) C72 0.039(9) 0.056(11) 0.103(15) -0.021(11) 0.002(9) 0.012(8) C73 0.043(8) 0.043(8) 0.048(8) 0.012(7) 0.005(7) 0.012(6) C74 0.055(9) 0.042(9) 0.089(13) 0.015(9) 0.027(9) 0.003(7) C75 0.059(10) 0.078(12) 0.041(8) 0.010(8) 0.025(8) 0.017(9) C76 0.034(8) 0.075(12) 0.050(9) 0.014(9) -0.004(7) 0.007(8) C77 0.020(6) 0.059(10) 0.056(9) 0.006(8) 0.003(6) 0.002(6) C78 0.045(11) 0.121(23) 0.126(22) -0.043(20) -0.034(13) 0.013(13) C79 0.073(13) 0.063(13) 0.096(16) 0.004(12) 0.032(13) 0.001(10) C80 0.063(12) 0.114(19) 0.067(12) 0.018(13) 0.034(10) 0.038(13) C81 0.050(10) 0.098(18) 0.099(16) -0.022(14) 0.022(11) 0.006(11) C82 0.109(19) 0.107(20) 0.112(19) 0.067(17) 0.072(17) 0.072(17) O90 0.111(11) 0.063(8) 0.052(7) -0.006(7) 0.016(7) -0.006(8) C91 0.035(7) 0.064(10) 0.041(8) -0.001(8) -0.009(6) 0.003(7) C92 0.093(15) 0.076(14) 0.044(9) 0.016(9) -0.013(9) -0.023(11) C93 0.057(10) 0.118(18) 0.044(9) -0.011(11) 0.008(8) 0.014(11) O95 0.096(20) 0.107(23) 0.125(24) -0.048(20) 0.066(19) -0.031(17) C96 0.055(14) 0.040(13) 0.069(15) -0.024(12) 0.034(13) 0.014(11) C97 0.033(14) 0.049(17) 0.094(22) -0.033(17) 0.015(15) -0.022(13) C98 0.063(19) 0.042(17) 0.132(30) -0.012(19) 0.037(20) 0.038(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru C8 1.989(14) . ? Ru P3 2.318(3) . ? Ru P2 2.339(4) . ? Ru P1 2.352(3) . ? Ru P4 2.354(3) . ? Ru Cl 2.490(3) . ? Fe1 C68 2.01(2) . ? Fe1 C67 2.01(2) . ? Fe1 C72 2.03(2) . ? Fe1 C63 2.03(2) . ? Fe1 C64 2.03(2) . ? Fe1 C69 2.03(2) . ? Fe1 C70 2.038(15) . ? Fe1 C71 2.05(2) . ? Fe1 C65 2.06(2) . ? Fe1 C66 2.06(2) . ? Fe2 C78 1.99(2) . ? Fe2 C73 2.00(2) . ? Fe2 C77 2.002(15) . ? Fe2 C79 2.01(2) . ? Fe2 C82 2.02(2) . ? Fe2 C81 2.02(2) . ? Fe2 C75 2.03(2) . ? Fe2 C80 2.03(2) . ? Fe2 C76 2.05(2) . ? Fe2 C74 2.05(2) . ? P1 C18 1.822(7) . ? P1 C24 1.835(6) . ? P1 C25 1.848(12) . ? P2 C37 1.822(7) . ? P2 C25 1.832(13) . ? P2 C31 1.833(7) . ? P3 C50 1.802(13) . ? P3 C43 1.820(7) . ? P3 C49 1.829(6) . ? P4 C62 1.825(7) . ? P4 C56 1.826(7) . ? P4 C50 1.856(12) . ? C1 C7 1.39(2) . ? C1 C6 1.42(2) . ? C1 C2 1.42(2) . ? C2 C3 1.44(2) . ? C3 C4 1.37(2) . ? C3 C9 1.44(2) . ? C4 C5 1.41(2) . ? C5 C6 1.36(2) . ? C5 C11 1.44(2) . ? C7 C8 1.25(2) . ? C9 C10 1.20(2) . ? C10 C67 1.44(2) . ? C11 C12 1.21(2) . ? C12 C77 1.44(2) . ? C13 C14 1.39 . ? C13 C18 1.39 . ? C14 C15 1.39 . ? C15 C16 1.39 . ? C16 C17 1.39 . ? C17 C18 1.39 . ? C19 C20 1.39 . ? C19 C24 1.39 . ? C20 C21 1.39 . ? C21 C22 1.39 . ? C22 C23 1.39 . ? C23 C24 1.39 . ? C26 C27 1.39 . ? C26 C31 1.39 . ? C27 C28 1.39 . ? C28 C29 1.39 . ? C29 C30 1.39 . ? C30 C31 1.39 . ? C32 C33 1.39 . ? C32 C37 1.39 . ? C33 C34 1.39 . ? C34 C35 1.39 . ? C35 C36 1.39 . ? C36 C37 1.39 . ? C38 C39 1.39 . ? C38 C43 1.39 . ? C39 C40 1.39 . ? C40 C41 1.39 . ? C41 C42 1.39 . ? C42 C43 1.39 . ? C44 C45 1.39 . ? C44 C49 1.39 . ? C45 C46 1.39 . ? C46 C47 1.39 . ? C47 C48 1.39 . ? C48 C49 1.39 . ? C51 C52 1.39 . ? C51 C56 1.39 . ? C52 C53 1.39 . ? C53 C54 1.39 . ? C54 C55 1.39 . ? C55 C56 1.39 . ? C57 C58 1.39 . ? C57 C62 1.39 . ? C58 C59 1.39 . ? C59 C60 1.39 . ? C60 C61 1.39 . ? C61 C62 1.39 . ? C63 C67 1.43(2) . ? C63 C64 1.45(3) . ? C64 C65 1.41(4) . ? C65 C66 1.44(3) . ? C66 C67 1.40(2) . ? C68 C72 1.40(3) . ? C68 C69 1.42(3) . ? C69 C70 1.40(3) . ? C70 C71 1.41(3) . ? C71 C72 1.44(3) . ? C73 C74 1.42(2) . ? C73 C77 1.43(2) . ? C74 C75 1.43(3) . ? C75 C76 1.38(2) . ? C76 C77 1.39(2) . ? C78 C79 1.36(4) . ? C78 C82 1.40(4) . ? C79 C80 1.33(3) . ? C80 C81 1.34(3) . ? C81 C82 1.44(4) . ? O90 C91 1.20(2) . ? C91 C92 1.44(2) . ? C91 C93 1.45(2) . ? O95 C96 1.17(3) . ? C96 C98 1.44(3) . ? C96 C97 1.46(3) . ? 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 C8 Ru P3 84.9(3) . . ? C8 Ru P2 95.1(3) . . ? P3 Ru P2 105.59(11) . . ? C8 Ru P1 91.5(3) . . ? P3 Ru P1 175.28(11) . . ? P2 Ru P1 71.57(11) . . ? C8 Ru P4 81.0(3) . . ? P3 Ru P4 70.85(11) . . ? P2 Ru P4 174.89(11) . . ? P1 Ru P4 111.71(11) . . ? C8 Ru Cl 172.4(3) . . ? P3 Ru Cl 102.07(11) . . ? P2 Ru Cl 85.99(11) . . ? P1 Ru Cl 81.65(11) . . ? P4 Ru Cl 98.28(11) . . ? C68 Fe1 C67 118.8(7) . . ? C68 Fe1 C72 40.7(9) . . ? C67 Fe1 C72 106.4(7) . . ? C68 Fe1 C63 107.5(9) . . ? C67 Fe1 C63 41.4(7) . . ? C72 Fe1 C63 125.9(7) . . ? C68 Fe1 C64 129.2(12) . . ? C67 Fe1 C64 68.5(7) . . ? C72 Fe1 C64 166.0(11) . . ? C63 Fe1 C64 41.7(9) . . ? C68 Fe1 C69 41.2(9) . . ? C67 Fe1 C69 153.0(7) . . ? C72 Fe1 C69 69.9(10) . . ? C63 Fe1 C69 118.0(9) . . ? C64 Fe1 C69 108.3(10) . . ? C68 Fe1 C70 67.7(8) . . ? C67 Fe1 C70 165.4(8) . . ? C72 Fe1 C70 69.3(8) . . ? C63 Fe1 C70 152.4(8) . . ? C64 Fe1 C70 118.8(8) . . ? C69 Fe1 C70 40.2(7) . . ? C68 Fe1 C71 67.7(9) . . ? C67 Fe1 C71 127.5(8) . . ? C72 Fe1 C71 41.4(7) . . ? C63 Fe1 C71 165.3(7) . . ? C64 Fe1 C71 151.9(10) . . ? C69 Fe1 C71 68.2(9) . . ? C70 Fe1 C71 40.3(8) . . ? C68 Fe1 C65 166.4(12) . . ? C67 Fe1 C65 68.5(7) . . ? C72 Fe1 C65 151.7(13) . . ? C63 Fe1 C65 69.7(11) . . ? C64 Fe1 C65 40.2(11) . . ? C69 Fe1 C65 127.4(9) . . ? C70 Fe1 C65 108.2(8) . . ? C71 Fe1 C65 118.3(11) . . ? C68 Fe1 C66 151.8(8) . . ? C67 Fe1 C66 40.1(7) . . ? C72 Fe1 C66 117.2(9) . . ? C63 Fe1 C66 69.1(9) . . ? C64 Fe1 C66 68.0(10) . . ? C69 Fe1 C66 165.6(7) . . ? C70 Fe1 C66 128.3(7) . . ? C71 Fe1 C66 108.1(8) . . ? C65 Fe1 C66 40.9(9) . . ? C78 Fe2 C73 108.4(9) . . ? C78 Fe2 C77 123.0(12) . . ? C73 Fe2 C77 41.8(6) . . ? C78 Fe2 C79 39.8(11) . . ? C73 Fe2 C79 123.4(8) . . ? C77 Fe2 C79 159.3(9) . . ? C78 Fe2 C82 40.7(11) . . ? C73 Fe2 C82 122.6(9) . . ? C77 Fe2 C82 105.7(8) . . ? C79 Fe2 C82 68.4(10) . . ? C78 Fe2 C81 67.5(10) . . ? C73 Fe2 C81 160.6(9) . . ? C77 Fe2 C81 123.1(9) . . ? C79 Fe2 C81 66.6(9) . . ? C82 Fe2 C81 41.8(11) . . ? C78 Fe2 C75 160.5(12) . . ? C73 Fe2 C75 68.9(6) . . ? C77 Fe2 C75 68.7(6) . . ? C79 Fe2 C75 124.4(8) . . ? C82 Fe2 C75 157.2(12) . . ? C81 Fe2 C75 121.4(9) . . ? C78 Fe2 C80 65.2(11) . . ? C73 Fe2 C80 158.6(9) . . ? C77 Fe2 C80 159.3(9) . . ? C79 Fe2 C80 38.4(9) . . ? C82 Fe2 C80 67.1(9) . . ? C81 Fe2 C80 38.7(9) . . ? C75 Fe2 C80 109.9(7) . . ? C78 Fe2 C76 158.9(12) . . ? C73 Fe2 C76 67.7(7) . . ? C77 Fe2 C76 40.1(6) . . ? C79 Fe2 C76 159.7(9) . . ? C82 Fe2 C76 122.5(10) . . ? C81 Fe2 C76 108.8(8) . . ? C75 Fe2 C76 39.5(7) . . ? C80 Fe2 C76 125.9(8) . . ? C78 Fe2 C74 124.2(10) . . ? C73 Fe2 C74 41.2(7) . . ? C77 Fe2 C74 69.8(7) . . ? C79 Fe2 C74 108.5(8) . . ? C82 Fe2 C74 159.8(12) . . ? C81 Fe2 C74 157.0(10) . . ? C75 Fe2 C74 41.1(7) . . ? C80 Fe2 C74 123.7(9) . . ? C76 Fe2 C74 67.5(7) . . ? C18 P1 C24 102.7(4) . . ? C18 P1 C25 107.4(5) . . ? C24 P1 C25 103.7(5) . . ? C18 P1 Ru 119.9(3) . . ? C24 P1 Ru 127.3(3) . . ? C25 P1 Ru 92.4(4) . . ? C37 P2 C25 103.1(5) . . ? C37 P2 C31 100.1(4) . . ? C25 P2 C31 108.7(5) . . ? C37 P2 Ru 124.0(3) . . ? C25 P2 Ru 93.2(4) . . ? C31 P2 Ru 124.6(3) . . ? C50 P3 C43 105.9(6) . . ? C50 P3 C49 108.8(5) . . ? C43 P3 C49 101.0(4) . . ? C50 P3 Ru 94.9(4) . . ? C43 P3 Ru 120.6(3) . . ? C49 P3 Ru 123.9(4) . . ? C62 P4 C56 101.9(4) . . ? C62 P4 C50 109.7(5) . . ? C56 P4 C50 99.9(6) . . ? C62 P4 Ru 121.5(4) . . ? C56 P4 Ru 127.5(3) . . ? C50 P4 Ru 92.3(4) . . ? C7 C1 C6 122.3(13) . . ? C7 C1 C2 119.0(14) . . ? C6 C1 C2 118.6(13) . . ? C1 C2 C3 119.1(13) . . ? C4 C3 C2 120.4(12) . . ? C4 C3 C9 122.4(12) . . ? C2 C3 C9 117.2(13) . . ? C3 C4 C5 119.9(12) . . ? C6 C5 C4 121.1(14) . . ? C6 C5 C11 121.3(13) . . ? C4 C5 C11 117.5(13) . . ? C5 C6 C1 120.9(13) . . ? C8 C7 C1 176.1(15) . . ? C7 C8 Ru 174.0(11) . . ? C10 C9 C3 175.5(18) . . ? C9 C10 C67 176.7(16) . . ? C12 C11 C5 173.5(17) . . ? C11 C12 C77 175.5(14) . . ? C14 C13 C18 120.0 . . ? C13 C14 C15 120.0 . . ? C16 C15 C14 120.0 . . ? C15 C16 C17 120.0 . . ? C18 C17 C16 120.0 . . ? C17 C18 C13 120.0 . . ? C17 C18 P1 122.3(5) . . ? C13 C18 P1 117.7(5) . . ? C20 C19 C24 120.0 . . ? C21 C20 C19 120.0 . . ? C20 C21 C22 120.0 . . ? C23 C22 C21 120.0 . . ? C22 C23 C24 120.0 . . ? C23 C24 C19 120.0 . . ? C23 C24 P1 119.4(5) . . ? C19 C24 P1 120.6(5) . . ? P2 C25 P1 96.4(6) . . ? C27 C26 C31 120.0 . . ? C28 C27 C26 120.0 . . ? C29 C28 C27 120.0 . . ? C28 C29 C30 120.0 . . ? C31 C30 C29 120.0 . . ? C30 C31 C26 120.0 . . ? C30 C31 P2 117.8(5) . . ? C26 C31 P2 121.9(5) . . ? C33 C32 C37 120.0 . . ? C34 C33 C32 120.0 . . ? C33 C34 C35 120.0 . . ? C36 C35 C34 120.0 . . ? C35 C36 C37 120.0 . . ? C36 C37 C32 120.0 . . ? C36 C37 P2 121.7(5) . . ? C32 C37 P2 117.9(5) . . ? C39 C38 C43 120.0 . . ? C38 C39 C40 120.0 . . ? C41 C40 C39 120.0 . . ? C40 C41 C42 120.0 . . ? C43 C42 C41 120.0 . . ? C42 C43 C38 120.0 . . ? C42 C43 P3 120.7(5) . . ? C38 C43 P3 119.2(5) . . ? C45 C44 C49 120.0 . . ? C46 C45 C44 120.0 . . ? C47 C46 C45 120.0 . . ? C46 C47 C48 120.0 . . ? C49 C48 C47 120.0 . . ? C48 C49 C44 120.0 . . ? C48 C49 P3 123.1(5) . . ? C44 C49 P3 116.9(5) . . ? P3 C50 P4 95.5(6) . . ? C52 C51 C56 120.0 . . ? C53 C52 C51 120.0 . . ? C54 C53 C52 120.0 . . ? C53 C54 C55 120.0 . . ? C54 C55 C56 120.0 . . ? C55 C56 C51 120.0 . . ? C55 C56 P4 120.3(5) . . ? C51 C56 P4 119.5(5) . . ? C58 C57 C62 120.0 . . ? C59 C58 C57 120.0 . . ? C60 C59 C58 120.0 . . ? C61 C60 C59 120.0 . . ? C62 C61 C60 120.0 . . ? C61 C62 C57 120.0 . . ? C61 C62 P4 116.5(5) . . ? C57 C62 P4 123.5(5) . . ? C67 C63 C64 104.9(19) . . ? C67 C63 Fe1 68.8(10) . . ? C64 C63 Fe1 69.3(11) . . ? C65 C64 C63 109.8(19) . . ? C65 C64 Fe1 70.8(14) . . ? C63 C64 Fe1 68.9(11) . . ? C64 C65 C66 107.0(17) . . ? C64 C65 Fe1 69.0(12) . . ? C66 C65 Fe1 69.6(11) . . ? C67 C66 C65 107.9(20) . . ? C67 C66 Fe1 68.2(10) . . ? C65 C66 Fe1 69.5(11) . . ? C66 C67 C63 110.3(16) . . ? C66 C67 C10 126.1(17) . . ? C63 C67 C10 123.3(15) . . ? C66 C67 Fe1 71.6(10) . . ? C63 C67 Fe1 69.9(9) . . ? C10 C67 Fe1 129.8(12) . . ? C72 C68 C69 110.9(18) . . ? C72 C68 Fe1 70.4(12) . . ? C69 C68 Fe1 70.3(11) . . ? C70 C69 C68 106.1(21) . . ? C70 C69 Fe1 70.1(10) . . ? C68 C69 Fe1 68.5(11) . . ? C69 C70 C71 109.4(18) . . ? C69 C70 Fe1 69.7(10) . . ? C71 C70 Fe1 70.4(10) . . ? C70 C71 C72 108.2(19) . . ? C70 C71 Fe1 69.2(11) . . ? C72 C71 Fe1 68.3(11) . . ? C68 C72 C71 105.3(19) . . ? C68 C72 Fe1 69.0(12) . . ? C71 C72 Fe1 70.3(12) . . ? C74 C73 C77 108.7(15) . . ? C74 C73 Fe2 71.2(10) . . ? C77 C73 Fe2 69.2(9) . . ? C73 C74 C75 105.9(15) . . ? C73 C74 Fe2 67.6(9) . . ? C75 C74 Fe2 68.7(10) . . ? C76 C75 C74 108.2(15) . . ? C76 C75 Fe2 70.9(10) . . ? C74 C75 Fe2 70.2(10) . . ? C75 C76 C77 110.8(16) . . ? C75 C76 Fe2 69.6(10) . . ? C77 C76 Fe2 68.3(8) . . ? C76 C77 C73 106.2(15) . . ? C76 C77 C12 127.6(15) . . ? C73 C77 C12 126.2(14) . . ? C76 C77 Fe2 71.6(10) . . ? C73 C77 Fe2 69.0(8) . . ? C12 C77 Fe2 125.6(11) . . ? C79 C78 C82 110.4(23) . . ? C79 C78 Fe2 70.7(14) . . ? C82 C78 Fe2 71.0(12) . . ? C80 C79 C78 107.1(22) . . ? C80 C79 Fe2 71.7(12) . . ? C78 C79 Fe2 69.4(13) . . ? C79 C80 C81 111.9(21) . . ? C79 C80 Fe2 69.9(13) . . ? C81 C80 Fe2 70.5(12) . . ? C80 C81 C82 106.9(22) . . ? C80 C81 Fe2 70.8(14) . . ? C82 C81 Fe2 69.1(13) . . ? C78 C82 C81 103.6(22) . . ? C78 C82 Fe2 68.3(13) . . ? C81 C82 Fe2 69.1(13) . . ? O90 C91 C92 124.0(16) . . ? O90 C91 C93 117.8(17) . . ? C92 C91 C93 118.2(15) . . ? O95 C96 C98 118.9(25) . . ? O95 C96 C97 125.0(26) . . ? C98 C96 C97 116.0(23) . . ? _refine_diff_density_max 1.117 _refine_diff_density_min -1.628 _refine_diff_density_rms 0.149