# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Victorio Cadierno' 'Josefina Diez' 'Joaquin Garcia-Alvarez' 'J. Gimeno' _publ_contact_author_name 'Victorio Cadierno' _publ_contact_author_email VCM@UNIOVI.ES _publ_section_title ; Access to the first (iminophosphoranyl) (selenophosphoranyl)methane ligands Ph2P(=Se)CH2P(=NR)Ph2: Coordination of their methanide and methandiide anions to ruthenium ; # Attachment '2a_3a_4a_5g_10d.cif' #=============================================================================== data_2a _database_code_depnum_ccdc_archive 'CCDC 743960' #=============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H33 N P2 Se' _chemical_formula_sum 'C34 H33 N P2 Se' _chemical_formula_weight 596.51 _chemical_compound_source synthesis 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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 15.9884(4) _cell_length_b 15.1347(8) _cell_length_c 24.3470(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5891.5(5) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 5991 _cell_measurement_theta_max 25.4 _cell_measurement_theta_min 0.84 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.345 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2464 _exptl_absorpt_coefficient_mu 1.407 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; R.H. Blessing, Acta Cryst. (1995), A51, 33-38 ; _exptl_absorpt_correction_T_min 0.935 _exptl_absorpt_correction_T_max 1.057 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_device '95 mm CCD camera on \k-goniostat' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 60837 _diffrn_reflns_av_R_equivalents 0.1142 _diffrn_reflns_av_sigmaI/netI 0.2206 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 1.67 _diffrn_reflns_theta_max 25.33 _reflns_number_total 5390 _reflns_number_gt 2321 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker, 2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowki & Minor 1997)' _computing_data_reduction 'HKL Denzo and scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR-92 (Altomare, 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2007)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0620P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5390 _refine_ls_number_parameters 346 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1037 _refine_ls_R_factor_gt 0.0403 _refine_ls_wR_factor_ref 0.1687 _refine_ls_wR_factor_gt 0.1196 _refine_ls_goodness_of_fit_ref 0.802 _refine_ls_restrained_S_all 0.802 _refine_ls_shift/su_max 0.000 _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 C1 C 0.6791(4) 0.2563(5) 0.5455(2) 0.0164(17) Uani 1 1 d . . . H1A H 0.6270 0.2556 0.5243 0.020 Uiso 1 1 calc R . . H1B H 0.6972 0.3181 0.5474 0.020 Uiso 1 1 calc R . . C2 C 0.7590(4) 0.2602(5) 0.4397(2) 0.0166(16) Uani 1 1 d . . . C3 C 0.8015(5) 0.2213(6) 0.3956(3) 0.036(2) Uani 1 1 d . . . H3 H 0.8274 0.1660 0.3999 0.043 Uiso 1 1 calc R . . C4 C 0.8052(6) 0.2646(6) 0.3459(3) 0.039(2) Uani 1 1 d . . . H4 H 0.8344 0.2392 0.3163 0.046 Uiso 1 1 calc R . . C5 C 0.7662(5) 0.3450(5) 0.3395(3) 0.029(2) Uani 1 1 d . . . H5 H 0.7676 0.3735 0.3052 0.035 Uiso 1 1 calc R . . C6 C 0.7255(5) 0.3836(5) 0.3825(3) 0.030(2) Uani 1 1 d . . . H6 H 0.7001 0.4391 0.3779 0.036 Uiso 1 1 calc R . . C7 C 0.7216(5) 0.3416(5) 0.4327(3) 0.0230(18) Uani 1 1 d . . . H7 H 0.6934 0.3684 0.4622 0.028 Uiso 1 1 calc R . . C8 C 0.8589(5) 0.2193(5) 0.5371(3) 0.0197(18) Uani 1 1 d . . . C9 C 0.8804(5) 0.3068(5) 0.5495(3) 0.028(2) Uani 1 1 d . . . H9 H 0.8437 0.3537 0.5417 0.034 Uiso 1 1 calc R . . C10 C 0.9591(6) 0.3222(7) 0.5740(3) 0.044(3) Uani 1 1 d . . . H10 H 0.9746 0.3803 0.5830 0.053 Uiso 1 1 calc R . . C11 C 1.0128(5) 0.2550(7) 0.5848(3) 0.042(3) Uani 1 1 d . . . H11 H 1.0652 0.2669 0.6006 0.050 Uiso 1 1 calc R . . C12 C 0.9905(5) 0.1699(6) 0.5726(3) 0.035(2) Uani 1 1 d . . . H12 H 1.0278 0.1235 0.5802 0.042 Uiso 1 1 calc R . . C13 C 0.9144(5) 0.1517(6) 0.5494(3) 0.0259(19) Uani 1 1 d . . . H13 H 0.8997 0.0929 0.5417 0.031 Uiso 1 1 calc R . . C14 C 0.7404(4) 0.1641(5) 0.6451(2) 0.0173(17) Uani 1 1 d . . . C15 C 0.7498(5) 0.0729(5) 0.6382(2) 0.0208(18) Uani 1 1 d . . . H15 H 0.7094 0.0411 0.6183 0.025 Uiso 1 1 calc R . . C16 C 0.8178(5) 0.0287(5) 0.6602(3) 0.0221(19) Uani 1 1 d . . . H16 H 0.8232 -0.0327 0.6557 0.027 Uiso 1 1 calc R . . C17 C 0.8781(5) 0.0760(5) 0.6890(3) 0.0254(19) Uani 1 1 d . . . H17 H 0.9252 0.0467 0.7033 0.030 Uiso 1 1 calc R . . C18 C 0.8690(5) 0.1666(5) 0.6966(3) 0.0241(19) Uani 1 1 d . . . H18 H 0.9095 0.1978 0.7168 0.029 Uiso 1 1 calc R . . C19 C 0.8014(5) 0.2114(5) 0.6750(3) 0.0215(18) Uani 1 1 d . . . H19 H 0.7959 0.2727 0.6802 0.026 Uiso 1 1 calc R . . C20 C 0.5655(4) 0.1449(5) 0.6124(3) 0.0190(17) Uani 1 1 d . . . C21 C 0.5282(5) 0.1169(5) 0.5630(3) 0.0259(19) Uani 1 1 d . . . H21 H 0.5493 0.1368 0.5291 0.031 Uiso 1 1 calc R . . C22 C 0.4608(5) 0.0602(6) 0.5644(3) 0.031(2) Uani 1 1 d . . . H22 H 0.4358 0.0422 0.5312 0.037 Uiso 1 1 calc R . . C23 C 0.4292(5) 0.0293(5) 0.6135(3) 0.0251(18) Uani 1 1 d . . . H23 H 0.3835 -0.0097 0.6140 0.030 Uiso 1 1 calc R . . C24 C 0.4656(5) 0.0563(5) 0.6619(3) 0.0278(19) Uani 1 1 d . . . H24 H 0.4448 0.0350 0.6955 0.033 Uiso 1 1 calc R . . C25 C 0.5322(5) 0.1142(5) 0.6617(3) 0.026(2) Uani 1 1 d . . . H25 H 0.5553 0.1331 0.6952 0.031 Uiso 1 1 calc R . . C26 C 0.5606(5) 0.3423(5) 0.6745(3) 0.0181(17) Uani 1 1 d . . . C27 C 0.5494(5) 0.3365(5) 0.7322(3) 0.0232(19) Uani 1 1 d . . . C28 C 0.4790(5) 0.3740(5) 0.7549(3) 0.032(2) Uani 1 1 d . . . H28 H 0.4709 0.3689 0.7930 0.038 Uiso 1 1 calc R . . C29 C 0.4200(5) 0.4185(5) 0.7247(3) 0.030(2) Uani 1 1 d . . . C30 C 0.4333(5) 0.4263(5) 0.6690(3) 0.029(2) Uani 1 1 d . . . H30 H 0.3946 0.4584 0.6478 0.035 Uiso 1 1 calc R . . C31 C 0.5011(5) 0.3888(5) 0.6434(3) 0.0205(18) Uani 1 1 d . . . C32 C 0.6144(6) 0.2913(5) 0.7676(3) 0.041(2) Uani 1 1 d . . . H32A H 0.6029 0.3033 0.8060 0.061 Uiso 1 1 calc R . . H32B H 0.6695 0.3136 0.7583 0.061 Uiso 1 1 calc R . . H32C H 0.6126 0.2281 0.7613 0.061 Uiso 1 1 calc R . . C33 C 0.3435(5) 0.4567(6) 0.7505(4) 0.054(3) Uani 1 1 d . . . H33A H 0.2943 0.4279 0.7356 0.081 Uiso 1 1 calc R . . H33B H 0.3409 0.5195 0.7428 0.081 Uiso 1 1 calc R . . H33C H 0.3455 0.4476 0.7899 0.081 Uiso 1 1 calc R . . C34 C 0.5118(5) 0.3995(5) 0.5816(3) 0.034(2) Uani 1 1 d . . . H34A H 0.5054 0.3425 0.5639 0.051 Uiso 1 1 calc R . . H34B H 0.5670 0.4228 0.5739 0.051 Uiso 1 1 calc R . . H34C H 0.4697 0.4399 0.5678 0.051 Uiso 1 1 calc R . . N1 N 0.6334(4) 0.3080(4) 0.6513(2) 0.0195(15) Uani 1 1 d . . . P1 P 0.75759(12) 0.19734(12) 0.50413(6) 0.0172(4) Uani 1 1 d . . . P2 P 0.65151(12) 0.22297(13) 0.61650(7) 0.0162(4) Uani 1 1 d . . . Se1 Se 0.73493(5) 0.06216(5) 0.48939(3) 0.0255(2) 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 C1 0.020(4) 0.017(4) 0.013(3) -0.001(3) 0.005(3) 0.001(3) C2 0.012(4) 0.024(4) 0.013(3) -0.001(3) 0.002(3) -0.008(4) C3 0.052(6) 0.032(5) 0.024(4) 0.003(4) 0.007(4) 0.010(5) C4 0.062(7) 0.036(6) 0.018(4) 0.000(4) 0.013(4) 0.004(5) C5 0.031(5) 0.039(5) 0.018(4) 0.009(4) 0.000(4) -0.009(5) C6 0.024(5) 0.033(5) 0.033(4) 0.011(4) 0.001(4) 0.009(4) C7 0.020(5) 0.028(5) 0.021(4) -0.002(3) 0.008(3) -0.001(4) C8 0.021(4) 0.030(5) 0.007(3) -0.002(3) 0.007(3) -0.014(4) C9 0.030(5) 0.029(5) 0.025(4) 0.005(4) 0.003(4) -0.007(4) C10 0.047(7) 0.063(7) 0.023(4) -0.006(5) 0.002(4) -0.047(6) C11 0.015(5) 0.086(9) 0.023(5) 0.016(5) -0.003(4) -0.002(6) C12 0.024(5) 0.053(7) 0.027(5) 0.004(5) -0.002(4) -0.003(5) C13 0.022(5) 0.035(5) 0.020(4) 0.005(4) 0.005(4) 0.002(4) C14 0.014(4) 0.022(4) 0.015(3) 0.006(3) 0.005(3) 0.004(4) C15 0.025(5) 0.022(4) 0.016(3) 0.002(3) 0.006(3) -0.005(4) C16 0.025(5) 0.025(5) 0.017(4) 0.005(3) 0.004(4) 0.005(4) C17 0.021(5) 0.036(6) 0.019(4) 0.003(4) 0.000(3) 0.008(4) C18 0.019(5) 0.035(5) 0.018(4) -0.002(4) -0.005(3) -0.001(4) C19 0.028(5) 0.018(5) 0.018(4) -0.003(3) 0.001(3) -0.003(4) C20 0.017(4) 0.018(4) 0.022(4) -0.001(4) 0.001(3) 0.004(3) C21 0.026(5) 0.033(5) 0.018(4) 0.000(4) 0.002(4) -0.003(4) C22 0.026(5) 0.040(5) 0.026(4) -0.008(4) -0.008(4) -0.005(5) C23 0.021(5) 0.018(4) 0.036(4) -0.003(4) 0.004(4) -0.001(4) C24 0.025(5) 0.034(5) 0.025(4) 0.002(4) 0.008(3) -0.007(4) C25 0.029(5) 0.037(5) 0.012(4) 0.001(4) -0.001(3) -0.001(4) C26 0.021(4) 0.011(4) 0.022(4) -0.006(3) 0.006(3) -0.003(4) C27 0.029(5) 0.019(4) 0.022(4) -0.005(3) 0.003(4) -0.007(4) C28 0.042(6) 0.029(5) 0.024(4) -0.009(4) 0.017(4) -0.006(5) C29 0.018(5) 0.025(5) 0.049(5) -0.020(4) 0.013(4) -0.005(4) C30 0.020(5) 0.023(5) 0.044(5) -0.012(4) -0.004(4) 0.005(4) C31 0.021(4) 0.016(4) 0.024(4) -0.006(4) -0.005(4) -0.005(4) C32 0.055(7) 0.044(6) 0.022(4) 0.001(4) -0.001(4) 0.004(5) C33 0.036(6) 0.050(7) 0.075(6) -0.029(6) 0.021(5) -0.002(5) C34 0.037(6) 0.034(5) 0.031(5) -0.001(4) -0.012(4) 0.003(5) N1 0.020(4) 0.019(4) 0.019(3) -0.004(3) 0.000(3) 0.002(3) P1 0.0174(11) 0.0193(10) 0.0150(8) -0.0017(8) 0.0016(9) -0.0014(9) P2 0.0153(10) 0.0182(11) 0.0151(9) -0.0001(9) 0.0018(8) 0.0010(9) Se1 0.0307(5) 0.0204(4) 0.0254(4) -0.0044(4) -0.0003(4) -0.0038(4) _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 C1 P1 1.840(7) . ? C1 P2 1.853(6) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C2 C7 1.380(10) . ? C2 C3 1.401(9) . ? C2 P1 1.834(6) . ? C3 C4 1.378(10) . ? C3 H3 0.9400 . ? C4 C5 1.376(11) . ? C4 H4 0.9400 . ? C5 C6 1.364(10) . ? C5 H5 0.9400 . ? C6 C7 1.380(9) . ? C6 H6 0.9400 . ? C7 H7 0.9400 . ? C8 C13 1.388(10) . ? C8 C9 1.401(10) . ? C8 P1 1.838(7) . ? C9 C10 1.411(11) . ? C9 H9 0.9400 . ? C10 C11 1.357(12) . ? C10 H10 0.9400 . ? C11 C12 1.369(12) . ? C11 H11 0.9400 . ? C12 C13 1.369(11) . ? C12 H12 0.9400 . ? C13 H13 0.9400 . ? C14 C15 1.399(9) . ? C14 C19 1.411(9) . ? C14 P2 1.816(7) . ? C15 C16 1.384(10) . ? C15 H15 0.9400 . ? C16 C17 1.390(10) . ? C16 H16 0.9400 . ? C17 C18 1.392(10) . ? C17 H17 0.9400 . ? C18 C19 1.380(10) . ? C18 H18 0.9400 . ? C19 H19 0.9400 . ? C20 C25 1.394(9) . ? C20 C21 1.407(10) . ? C20 P2 1.816(7) . ? C21 C22 1.379(10) . ? C21 H21 0.9400 . ? C22 C23 1.381(10) . ? C22 H22 0.9400 . ? C23 C24 1.375(10) . ? C23 H23 0.9400 . ? C24 C25 1.379(10) . ? C24 H24 0.9400 . ? C25 H25 0.9400 . ? C26 N1 1.395(9) . ? C26 C31 1.405(10) . ? C26 C27 1.418(9) . ? C27 C28 1.377(10) . ? C27 C32 1.514(10) . ? C28 C29 1.372(11) . ? C28 H28 0.9400 . ? C29 C30 1.379(10) . ? C29 C33 1.492(10) . ? C30 C31 1.373(10) . ? C30 H30 0.9400 . ? C31 C34 1.523(9) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C32 H32C 0.9700 . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C33 H33C 0.9700 . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34 H34C 0.9700 . ? N1 P2 1.567(6) . ? P1 Se1 2.109(2) . ? 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 P1 C1 P2 122.7(4) . . ? P1 C1 H1A 106.6 . . ? P2 C1 H1A 106.6 . . ? P1 C1 H1B 106.6 . . ? P2 C1 H1B 106.6 . . ? H1A C1 H1B 106.6 . . ? C7 C2 C3 119.3(6) . . ? C7 C2 P1 124.3(5) . . ? C3 C2 P1 116.4(6) . . ? C4 C3 C2 119.7(8) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C5 C4 C3 120.0(7) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C6 C5 C4 120.6(7) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C5 C6 C7 120.3(7) . . ? C5 C6 H6 119.9 . . ? C7 C6 H6 119.9 . . ? C6 C7 C2 120.1(7) . . ? C6 C7 H7 119.9 . . ? C2 C7 H7 119.9 . . ? C13 C8 C9 119.5(7) . . ? C13 C8 P1 121.6(6) . . ? C9 C8 P1 118.8(6) . . ? C8 C9 C10 117.8(8) . . ? C8 C9 H9 121.1 . . ? C10 C9 H9 121.1 . . ? C11 C10 C9 121.5(9) . . ? C11 C10 H10 119.3 . . ? C9 C10 H10 119.3 . . ? C10 C11 C12 119.9(9) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C11 C12 C13 120.7(9) . . ? C11 C12 H12 119.7 . . ? C13 C12 H12 119.7 . . ? C12 C13 C8 120.6(8) . . ? C12 C13 H13 119.7 . . ? C8 C13 H13 119.7 . . ? C15 C14 C19 119.2(7) . . ? C15 C14 P2 121.5(6) . . ? C19 C14 P2 119.3(5) . . ? C16 C15 C14 121.0(7) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C15 C16 C17 119.4(7) . . ? C15 C16 H16 120.3 . . ? C17 C16 H16 120.3 . . ? C16 C17 C18 120.1(7) . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C19 C18 C17 121.0(7) . . ? C19 C18 H18 119.5 . . ? C17 C18 H18 119.5 . . ? C18 C19 C14 119.3(7) . . ? C18 C19 H19 120.4 . . ? C14 C19 H19 120.4 . . ? C25 C20 C21 118.3(7) . . ? C25 C20 P2 117.3(5) . . ? C21 C20 P2 124.3(5) . . ? C22 C21 C20 119.8(7) . . ? C22 C21 H21 120.1 . . ? C20 C21 H21 120.1 . . ? C21 C22 C23 121.2(7) . . ? C21 C22 H22 119.4 . . ? C23 C22 H22 119.4 . . ? C24 C23 C22 119.2(7) . . ? C24 C23 H23 120.4 . . ? C22 C23 H23 120.4 . . ? C23 C24 C25 120.8(7) . . ? C23 C24 H24 119.6 . . ? C25 C24 H24 119.6 . . ? C24 C25 C20 120.6(7) . . ? C24 C25 H25 119.7 . . ? C20 C25 H25 119.7 . . ? N1 C26 C31 122.2(6) . . ? N1 C26 C27 118.9(7) . . ? C31 C26 C27 118.7(7) . . ? C28 C27 C26 118.3(7) . . ? C28 C27 C32 121.3(7) . . ? C26 C27 C32 120.4(7) . . ? C29 C28 C27 123.4(7) . . ? C29 C28 H28 118.3 . . ? C27 C28 H28 118.3 . . ? C28 C29 C30 117.6(7) . . ? C28 C29 C33 121.9(8) . . ? C30 C29 C33 120.4(8) . . ? C31 C30 C29 122.1(8) . . ? C31 C30 H30 119.0 . . ? C29 C30 H30 119.0 . . ? C30 C31 C26 119.9(7) . . ? C30 C31 C34 119.4(7) . . ? C26 C31 C34 120.7(7) . . ? C27 C32 H32A 109.5 . . ? C27 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C27 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C29 C33 H33A 109.5 . . ? C29 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C29 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C26 N1 P2 132.8(5) . . ? C2 P1 C8 105.6(3) . . ? C2 P1 C1 103.0(3) . . ? C8 P1 C1 105.9(3) . . ? C2 P1 Se1 111.1(2) . . ? C8 P1 Se1 113.7(3) . . ? C1 P1 Se1 116.5(2) . . ? N1 P2 C14 109.9(3) . . ? N1 P2 C20 115.1(3) . . ? C14 P2 C20 107.1(3) . . ? N1 P2 C1 108.9(3) . . ? C14 P2 C1 107.7(3) . . ? C20 P2 C1 107.8(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 C2 C3 C4 -0.2(12) . . . . ? P1 C2 C3 C4 179.9(7) . . . . ? C2 C3 C4 C5 -1.0(13) . . . . ? C3 C4 C5 C6 1.8(13) . . . . ? C4 C5 C6 C7 -1.3(12) . . . . ? C5 C6 C7 C2 0.2(12) . . . . ? C3 C2 C7 C6 0.6(11) . . . . ? P1 C2 C7 C6 -179.5(6) . . . . ? C13 C8 C9 C10 0.3(10) . . . . ? P1 C8 C9 C10 -179.0(5) . . . . ? C8 C9 C10 C11 0.7(11) . . . . ? C9 C10 C11 C12 -0.9(12) . . . . ? C10 C11 C12 C13 0.2(12) . . . . ? C11 C12 C13 C8 0.9(11) . . . . ? C9 C8 C13 C12 -1.1(10) . . . . ? P1 C8 C13 C12 178.2(5) . . . . ? C19 C14 C15 C16 -0.1(10) . . . . ? P2 C14 C15 C16 -179.9(5) . . . . ? C14 C15 C16 C17 -0.8(10) . . . . ? C15 C16 C17 C18 1.5(10) . . . . ? C16 C17 C18 C19 -1.4(11) . . . . ? C17 C18 C19 C14 0.5(10) . . . . ? C15 C14 C19 C18 0.2(10) . . . . ? P2 C14 C19 C18 -179.9(5) . . . . ? C25 C20 C21 C22 -0.3(11) . . . . ? P2 C20 C21 C22 -177.2(6) . . . . ? C20 C21 C22 C23 -0.7(12) . . . . ? C21 C22 C23 C24 0.5(12) . . . . ? C22 C23 C24 C25 0.7(12) . . . . ? C23 C24 C25 C20 -1.6(12) . . . . ? C21 C20 C25 C24 1.5(11) . . . . ? P2 C20 C25 C24 178.6(6) . . . . ? N1 C26 C27 C28 177.2(6) . . . . ? C31 C26 C27 C28 2.3(11) . . . . ? N1 C26 C27 C32 -1.8(11) . . . . ? C31 C26 C27 C32 -176.7(7) . . . . ? C26 C27 C28 C29 -1.5(11) . . . . ? C32 C27 C28 C29 177.5(8) . . . . ? C27 C28 C29 C30 -0.8(12) . . . . ? C27 C28 C29 C33 178.7(7) . . . . ? C28 C29 C30 C31 2.3(12) . . . . ? C33 C29 C30 C31 -177.2(7) . . . . ? C29 C30 C31 C26 -1.5(12) . . . . ? C29 C30 C31 C34 179.6(7) . . . . ? N1 C26 C31 C30 -175.6(7) . . . . ? C27 C26 C31 C30 -0.9(11) . . . . ? N1 C26 C31 C34 3.3(11) . . . . ? C27 C26 C31 C34 178.0(7) . . . . ? C31 C26 N1 P2 -79.2(9) . . . . ? C27 C26 N1 P2 106.1(7) . . . . ? C7 C2 P1 C8 -98.9(7) . . . . ? C3 C2 P1 C8 80.9(6) . . . . ? C7 C2 P1 C1 12.0(7) . . . . ? C3 C2 P1 C1 -168.2(6) . . . . ? C7 C2 P1 Se1 137.4(6) . . . . ? C3 C2 P1 Se1 -42.7(6) . . . . ? C13 C8 P1 C2 -120.7(6) . . . . ? C9 C8 P1 C2 58.7(6) . . . . ? C13 C8 P1 C1 130.5(6) . . . . ? C9 C8 P1 C1 -50.1(6) . . . . ? C13 C8 P1 Se1 1.4(6) . . . . ? C9 C8 P1 Se1 -179.3(5) . . . . ? P2 C1 P1 C2 -179.1(4) . . . . ? P2 C1 P1 C8 -68.5(5) . . . . ? P2 C1 P1 Se1 59.0(5) . . . . ? C26 N1 P2 C14 -130.6(6) . . . . ? C26 N1 P2 C20 -9.6(8) . . . . ? C26 N1 P2 C1 111.6(7) . . . . ? C15 C14 P2 N1 153.4(5) . . . . ? C19 C14 P2 N1 -26.4(6) . . . . ? C15 C14 P2 C20 27.7(6) . . . . ? C19 C14 P2 C20 -152.2(5) . . . . ? C15 C14 P2 C1 -88.0(6) . . . . ? C19 C14 P2 C1 92.1(6) . . . . ? C25 C20 P2 N1 -55.4(7) . . . . ? C21 C20 P2 N1 121.6(6) . . . . ? C25 C20 P2 C14 67.2(6) . . . . ? C21 C20 P2 C14 -115.9(6) . . . . ? C25 C20 P2 C1 -177.1(6) . . . . ? C21 C20 P2 C1 -0.2(7) . . . . ? P1 C1 P2 N1 144.0(4) . . . . ? P1 C1 P2 C14 24.9(5) . . . . ? P1 C1 P2 C20 -90.4(5) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.33 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.474 _refine_diff_density_min -0.556 _refine_diff_density_rms 0.130 #===END #=============================================================================== data_3a _database_code_depnum_ccdc_archive 'CCDC 743961' #=============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H46 N P2 Ru Se, C6 H14, F6 Sb' _chemical_formula_sum 'C50 H60 F6 N P2 Ru Sb Se' _chemical_formula_weight 1152.71 _chemical_compound_source synthesis loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.3086(2) _cell_length_b 28.7968(3) _cell_length_c 17.8805(2) _cell_angle_alpha 90.00 _cell_angle_beta 100.455(1) _cell_angle_gamma 90.00 _cell_volume 9776.96(18) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 23036 _cell_measurement_theta_min 2.7820 _cell_measurement_theta_max 73.6424 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.566 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4640 _exptl_absorpt_coefficient_mu 8.833 _exptl_absorpt_correction_T_min 0.24974 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Nova (Cu) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; Oxford Diffraction Xcalibur Nova ; _diffrn_measurement_device ; 165 mm Onyx CCD detector in \k-geometry diffractometer ; _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.2640 _diffrn_standards_number 85344 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 42104 _diffrn_reflns_av_R_equivalents 0.0304 _diffrn_reflns_av_sigmaI/netI 0.0193 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.79 _diffrn_reflns_theta_max 73.89 _reflns_number_total 9600 _reflns_number_gt 7721 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro CCD (Oxford Diffraction, 2008) ; _computing_cell_refinement ; CrysAlisPro RED (Oxford Diffraction, 2008) ; _computing_data_reduction ; CrysAlisPro RED (Oxford Diffraction, 2008) ; _computing_structure_solution 'DIRDIF-99 (Beurskens, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2007)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0836P)^2^+42.1756P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9600 _refine_ls_number_parameters 569 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0654 _refine_ls_R_factor_gt 0.0510 _refine_ls_wR_factor_ref 0.1543 _refine_ls_wR_factor_gt 0.1368 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _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 C1 C 0.2487(2) 0.57632(19) 0.3454(3) 0.0555(12) Uani 1 1 d . . . H1 H 0.2981 0.5656 0.3640 0.067 Uiso 1 1 calc R . . C2 C 0.2089(3) 0.49306(18) 0.4169(3) 0.0556(12) Uani 1 1 d . . . C3 C 0.1571(3) 0.4589(2) 0.4044(3) 0.0606(13) Uani 1 1 d . . . H3 H 0.1095 0.4670 0.3849 0.073 Uiso 1 1 calc R . . C4 C 0.1755(3) 0.4129(2) 0.4209(4) 0.0714(16) Uani 1 1 d . . . H4 H 0.1401 0.3896 0.4140 0.086 Uiso 1 1 calc R . . C5 C 0.2445(4) 0.4009(2) 0.4470(4) 0.0758(17) Uani 1 1 d . . . H5 H 0.2570 0.3692 0.4562 0.091 Uiso 1 1 calc R . . C6 C 0.2961(3) 0.4351(2) 0.4600(4) 0.0706(15) Uani 1 1 d . . . H6 H 0.3437 0.4269 0.4791 0.085 Uiso 1 1 calc R . . C7 C 0.2783(3) 0.4808(2) 0.4451(3) 0.0633(13) Uani 1 1 d . . . H7 H 0.3136 0.5042 0.4542 0.076 Uiso 1 1 calc R . . C8 C 0.1754(3) 0.58031(19) 0.4817(4) 0.0629(13) Uani 1 1 d . . . C9 C 0.1106(3) 0.5977(2) 0.4925(4) 0.0700(16) Uani 1 1 d . . . H9 H 0.0701 0.5940 0.4540 0.084 Uiso 1 1 calc R . . C10 C 0.1056(4) 0.6202(2) 0.5590(4) 0.0801(19) Uani 1 1 d . . . H10 H 0.0614 0.6317 0.5668 0.096 Uiso 1 1 calc R . . C11 C 0.1647(5) 0.6261(2) 0.6145(4) 0.085(2) Uani 1 1 d . . . H11 H 0.1610 0.6421 0.6601 0.102 Uiso 1 1 calc R . . C12 C 0.2290(4) 0.6089(3) 0.6045(4) 0.0840(19) Uani 1 1 d . . . H12 H 0.2694 0.6129 0.6430 0.101 Uiso 1 1 calc R . . C13 C 0.2346(3) 0.5857(2) 0.5380(4) 0.0714(15) Uani 1 1 d . . . H13 H 0.2787 0.5735 0.5310 0.086 Uiso 1 1 calc R . . C14 C 0.1923(3) 0.6736(2) 0.3641(4) 0.0695(16) Uani 1 1 d . . . C15 C 0.1305(4) 0.6941(2) 0.3301(5) 0.086(2) Uani 1 1 d . . . H15 H 0.1112 0.6883 0.2782 0.104 Uiso 1 1 calc R . . C16 C 0.0964(5) 0.7238(3) 0.3738(7) 0.109(3) Uani 1 1 d . . . H16 H 0.0539 0.7387 0.3511 0.131 Uiso 1 1 calc R . . C17 C 0.1239(6) 0.7317(3) 0.4497(7) 0.113(3) Uani 1 1 d . . . H17 H 0.0997 0.7512 0.4793 0.135 Uiso 1 1 calc R . . C18 C 0.1853(5) 0.7116(3) 0.4815(6) 0.098(3) Uani 1 1 d . . . H18 H 0.2046 0.7174 0.5334 0.118 Uiso 1 1 calc R . . C19 C 0.2201(4) 0.6831(2) 0.4397(4) 0.0798(18) Uani 1 1 d . . . H19 H 0.2637 0.6696 0.4626 0.096 Uiso 1 1 calc R . . C20 C 0.3252(3) 0.6626(2) 0.3251(4) 0.0707(16) Uani 1 1 d . . . C21 C 0.3875(3) 0.6396(3) 0.3490(5) 0.089(2) Uani 1 1 d . . . H21 H 0.3874 0.6078 0.3627 0.106 Uiso 1 1 calc R . . C22 C 0.4514(4) 0.6637(4) 0.3531(6) 0.118(3) Uani 1 1 d . . . H22 H 0.4949 0.6479 0.3677 0.141 Uiso 1 1 calc R . . C23 C 0.4507(4) 0.7106(4) 0.3356(5) 0.114(3) Uani 1 1 d . . . H23 H 0.4940 0.7268 0.3388 0.137 Uiso 1 1 calc R . . C24 C 0.3897(5) 0.7335(3) 0.3142(5) 0.103(3) Uani 1 1 d . . . H24 H 0.3899 0.7657 0.3028 0.124 Uiso 1 1 calc R . . C25 C 0.3256(4) 0.7097(3) 0.3087(5) 0.088(2) Uani 1 1 d . . . H25 H 0.2824 0.7259 0.2937 0.106 Uiso 1 1 calc R . . C26 C 0.1838(3) 0.65075(19) 0.1587(4) 0.0612(13) Uani 1 1 d . . . C27 C 0.2356(3) 0.66761(19) 0.1195(4) 0.0635(14) Uani 1 1 d . . . C28 C 0.2148(3) 0.6939(2) 0.0533(4) 0.0720(16) Uani 1 1 d . . . H28 H 0.2502 0.7061 0.0283 0.086 Uiso 1 1 calc R . . C29 C 0.1449(4) 0.7028(2) 0.0227(4) 0.082(2) Uani 1 1 d . . . C30 C 0.0950(3) 0.6834(2) 0.0602(4) 0.0746(18) Uani 1 1 d . . . H30 H 0.0466 0.6880 0.0394 0.090 Uiso 1 1 calc R . . C31 C 0.1121(3) 0.65783(19) 0.1260(4) 0.0682(16) Uani 1 1 d . . . C32 C 0.3130(3) 0.6562(2) 0.1418(4) 0.0721(16) Uani 1 1 d . . . H32A H 0.3386 0.6837 0.1641 0.108 Uiso 1 1 calc R . . H32B H 0.3314 0.6465 0.0966 0.108 Uiso 1 1 calc R . . H32C H 0.3191 0.6309 0.1791 0.108 Uiso 1 1 calc R . . C33 C 0.1246(4) 0.7301(3) -0.0497(5) 0.109(3) Uani 1 1 d . . . H33A H 0.1142 0.7622 -0.0375 0.164 Uiso 1 1 calc R . . H33B H 0.0827 0.7161 -0.0808 0.164 Uiso 1 1 calc R . . H33C H 0.1635 0.7297 -0.0780 0.164 Uiso 1 1 calc R . . C34 C 0.0534(3) 0.6356(2) 0.1581(4) 0.0743(18) Uani 1 1 d . . . H34A H 0.0086 0.6503 0.1362 0.111 Uiso 1 1 calc R . . H34B H 0.0622 0.6394 0.2135 0.111 Uiso 1 1 calc R . . H34C H 0.0512 0.6024 0.1456 0.111 Uiso 1 1 calc R . . C35 C 0.1402(3) 0.5087(2) 0.1337(3) 0.0600(13) Uani 1 1 d . . . C36 C 0.1943(3) 0.5351(2) 0.1124(3) 0.0633(13) Uani 1 1 d . . . H36 H 0.1833 0.5558 0.0706 0.076 Uiso 1 1 calc R . . C37 C 0.2651(3) 0.5318(2) 0.1514(3) 0.0634(13) Uani 1 1 d . . . H37 H 0.3007 0.5500 0.1351 0.076 Uiso 1 1 calc R . . C38 C 0.2826(3) 0.5020(2) 0.2137(3) 0.0629(14) Uani 1 1 d . . . C39 C 0.2279(3) 0.4758(2) 0.2372(3) 0.0638(14) Uani 1 1 d . . . H39 H 0.2386 0.4555 0.2796 0.077 Uiso 1 1 calc R . . C40 C 0.1584(3) 0.47984(19) 0.1986(4) 0.0624(13) Uani 1 1 d . . . H40 H 0.1225 0.4628 0.2163 0.075 Uiso 1 1 calc R . . C41 C 0.0655(3) 0.5112(3) 0.0900(5) 0.085(2) Uani 1 1 d . . . H41A H 0.0575 0.5416 0.0654 0.127 Uiso 1 1 calc R . . H41B H 0.0325 0.5069 0.1251 0.127 Uiso 1 1 calc R . . H41C H 0.0582 0.4868 0.0513 0.127 Uiso 1 1 calc R . . C42 C 0.3572(3) 0.4966(3) 0.2584(4) 0.085(2) Uani 1 1 d . . . H42 H 0.3545 0.4964 0.3137 0.102 Uiso 1 1 calc R . . C43 C 0.3858(5) 0.4499(4) 0.2392(6) 0.136(5) Uani 1 1 d . . . H43A H 0.3545 0.4252 0.2508 0.204 Uiso 1 1 calc R . . H43B H 0.4330 0.4454 0.2694 0.204 Uiso 1 1 calc R . . H43C H 0.3884 0.4490 0.1850 0.204 Uiso 1 1 calc R . . C44 C 0.4054(3) 0.5364(4) 0.2447(5) 0.114(3) Uani 1 1 d . . . H44A H 0.4485 0.5355 0.2832 0.172 Uiso 1 1 calc R . . H44B H 0.3811 0.5660 0.2482 0.172 Uiso 1 1 calc R . . H44C H 0.4174 0.5333 0.1940 0.172 Uiso 1 1 calc R . . C45 C 0.2321(9) 0.1883(4) 0.7010(8) 0.167(6) Uani 1 1 d . . . H45A H 0.2377 0.1548 0.6938 0.250 Uiso 1 1 calc R . . H45B H 0.2644 0.1983 0.7468 0.250 Uiso 1 1 calc R . . H45C H 0.2429 0.2050 0.6568 0.250 Uiso 1 1 calc R . . C46 C 0.153(2) 0.1991(10) 0.710(2) 0.43(3) Uani 1 1 d . . . H46A H 0.1391 0.1828 0.7540 0.514 Uiso 1 1 calc R . . H46B H 0.1433 0.2328 0.7131 0.514 Uiso 1 1 calc R . . C47 C 0.1178(17) 0.1775(8) 0.632(2) 0.31(2) Uani 1 1 d . . . H47A H 0.1193 0.1995 0.5901 0.367 Uiso 1 1 calc R . . H47B H 0.1417 0.1484 0.6224 0.367 Uiso 1 1 calc R . . C48 C 0.042(2) 0.1682(8) 0.6416(12) 0.33(2) Uani 1 1 d . . . H48A H 0.0409 0.1410 0.6750 0.398 Uiso 1 1 calc R . . H48B H 0.0238 0.1954 0.6658 0.398 Uiso 1 1 calc R . . C49 C -0.0020(10) 0.1595(6) 0.5669(11) 0.193(7) Uani 1 1 d . . . H49A H 0.0204 0.1353 0.5399 0.232 Uiso 1 1 calc R . . H49B H -0.0053 0.1882 0.5361 0.232 Uiso 1 1 calc R . . C50 C -0.0816(8) 0.1425(4) 0.5746(10) 0.171(6) Uani 1 1 d . . . H50A H -0.0857 0.1089 0.5665 0.257 Uiso 1 1 calc R . . H50B H -0.1163 0.1584 0.5364 0.257 Uiso 1 1 calc R . . H50C H -0.0903 0.1500 0.6256 0.257 Uiso 1 1 calc R . . F1 F 0.0003(3) 0.6747(2) 0.6758(4) 0.154(3) Uani 1 1 d . . . F2 F -0.09777(19) 0.6322(2) 0.7343(3) 0.1096(16) Uani 1 1 d . . . F3 F 0.0008(3) 0.5861(2) 0.8227(4) 0.162(3) Uani 1 1 d . . . F4 F 0.9625(3) 0.0412(2) 0.9246(3) 0.1279(19) Uani 1 1 d . . . F5 F 0.9440(3) 0.0262(3) 1.0624(3) 0.160(3) Uani 1 1 d . . . F6 F 1.0725(3) 0.0409(2) 1.0387(4) 0.131(2) Uani 1 1 d . . . N1 N 0.2008(2) 0.62317(15) 0.2252(3) 0.0569(11) Uani 1 1 d . . . P1 P 0.18418(6) 0.55268(5) 0.39278(9) 0.0545(3) Uani 1 1 d . . . P2 P 0.23942(7) 0.63434(5) 0.31084(9) 0.0591(3) Uani 1 1 d . . . Ru1 Ru 0.197073(17) 0.548873(14) 0.23353(2) 0.05177(13) Uani 1 1 d . . . Sb1 Sb 1.0000 0.0000 1.0000 0.0826(2) Uani 1 2 d S . . Sb2 Sb 0.0000 0.631863(17) 0.7500 0.05974(15) Uani 1 2 d S . . Se1 Se 0.09237(3) 0.55823(2) 0.30577(4) 0.05728(16) 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 C1 0.031(2) 0.066(3) 0.068(3) 0.000(2) 0.005(2) -0.003(2) C2 0.043(2) 0.059(3) 0.065(3) -0.004(2) 0.010(2) 0.002(2) C3 0.047(3) 0.064(3) 0.069(3) -0.004(3) 0.006(2) -0.003(2) C4 0.072(4) 0.060(3) 0.081(4) -0.006(3) 0.010(3) -0.009(3) C5 0.075(4) 0.062(3) 0.090(5) -0.003(3) 0.014(3) 0.011(3) C6 0.058(3) 0.073(4) 0.081(4) 0.002(3) 0.012(3) 0.013(3) C7 0.047(3) 0.074(4) 0.069(3) -0.002(3) 0.010(2) -0.001(2) C8 0.052(3) 0.056(3) 0.082(4) 0.000(3) 0.017(3) -0.003(2) C9 0.057(3) 0.062(3) 0.095(5) -0.002(3) 0.026(3) -0.007(3) C10 0.087(5) 0.066(4) 0.097(5) -0.006(3) 0.043(4) 0.000(3) C11 0.113(6) 0.068(4) 0.081(5) -0.009(3) 0.033(4) -0.008(4) C12 0.095(5) 0.076(4) 0.079(5) -0.009(3) 0.009(4) -0.007(4) C13 0.067(4) 0.068(4) 0.078(4) -0.005(3) 0.009(3) -0.002(3) C14 0.055(3) 0.053(3) 0.101(5) 0.003(3) 0.017(3) -0.014(2) C15 0.061(4) 0.068(4) 0.127(6) -0.009(4) 0.009(4) 0.000(3) C16 0.075(5) 0.082(5) 0.174(10) -0.017(6) 0.031(6) 0.009(4) C17 0.111(7) 0.070(5) 0.169(10) -0.028(5) 0.059(7) -0.017(5) C18 0.104(6) 0.070(4) 0.130(7) -0.022(4) 0.043(5) -0.031(4) C19 0.075(4) 0.068(4) 0.096(5) -0.006(3) 0.016(4) -0.019(3) C20 0.047(3) 0.087(4) 0.075(4) -0.003(3) 0.003(3) -0.023(3) C21 0.045(3) 0.115(6) 0.100(5) 0.017(4) -0.002(3) -0.017(3) C22 0.043(3) 0.179(10) 0.124(7) 0.022(7) -0.004(4) -0.029(5) C23 0.072(5) 0.162(9) 0.106(6) -0.009(6) 0.007(4) -0.065(6) C24 0.082(5) 0.105(6) 0.124(7) -0.012(5) 0.020(5) -0.049(5) C25 0.064(4) 0.081(4) 0.116(6) -0.005(4) 0.008(4) -0.030(3) C26 0.044(3) 0.053(3) 0.081(4) 0.008(3) -0.003(2) -0.006(2) C27 0.048(3) 0.058(3) 0.079(4) 0.009(3) -0.003(3) -0.012(2) C28 0.061(3) 0.063(3) 0.085(4) 0.009(3) -0.005(3) -0.017(3) C29 0.068(4) 0.058(3) 0.106(5) 0.017(3) -0.020(3) -0.014(3) C30 0.051(3) 0.055(3) 0.106(5) 0.007(3) -0.018(3) -0.006(2) C31 0.043(3) 0.053(3) 0.102(5) 0.004(3) -0.006(3) -0.005(2) C32 0.046(3) 0.085(4) 0.082(4) 0.017(3) 0.003(3) -0.013(3) C33 0.090(5) 0.086(5) 0.128(7) 0.041(5) -0.042(5) -0.027(4) C34 0.038(3) 0.064(3) 0.115(5) 0.003(3) 0.001(3) -0.002(2) C35 0.038(2) 0.064(3) 0.074(4) -0.013(3) 0.001(2) 0.004(2) C36 0.056(3) 0.068(3) 0.062(3) -0.005(3) 0.002(2) 0.006(3) C37 0.047(3) 0.078(4) 0.065(3) -0.002(3) 0.011(2) -0.004(2) C38 0.039(3) 0.082(4) 0.066(3) -0.008(3) 0.003(2) 0.012(2) C39 0.058(3) 0.065(3) 0.068(3) 0.006(3) 0.012(3) 0.019(3) C40 0.052(3) 0.056(3) 0.082(4) -0.008(3) 0.020(3) -0.002(2) C41 0.044(3) 0.090(5) 0.112(6) -0.027(4) -0.009(3) 0.010(3) C42 0.043(3) 0.128(6) 0.078(4) -0.016(4) 0.000(3) 0.024(3) C43 0.079(5) 0.180(10) 0.131(8) -0.042(7) -0.028(5) 0.074(6) C44 0.036(3) 0.206(11) 0.098(6) -0.015(6) 0.003(3) -0.005(4) C45 0.222(16) 0.094(7) 0.151(11) -0.017(7) -0.053(11) 0.040(8) C46 0.63(8) 0.21(3) 0.39(5) -0.15(3) -0.07(5) 0.12(3) C47 0.37(4) 0.157(17) 0.46(5) -0.03(2) 0.27(4) 0.04(2) C48 0.61(6) 0.23(2) 0.153(16) 0.049(16) 0.06(3) 0.28(4) C49 0.216(19) 0.188(15) 0.179(16) 0.039(12) 0.045(13) 0.087(14) C50 0.141(11) 0.113(8) 0.27(2) 0.035(10) 0.079(12) 0.011(8) F1 0.111(4) 0.174(6) 0.184(6) 0.101(5) 0.044(4) 0.038(4) F2 0.0375(17) 0.187(5) 0.104(3) -0.014(3) 0.0118(18) -0.002(2) F3 0.118(4) 0.155(5) 0.236(7) 0.106(5) 0.092(5) 0.059(4) F4 0.097(4) 0.153(5) 0.121(4) 0.032(3) -0.013(3) 0.006(3) F5 0.100(4) 0.267(8) 0.106(4) -0.043(5) 0.004(3) 0.067(5) F6 0.083(3) 0.129(4) 0.163(5) 0.003(4) -0.029(3) -0.002(3) N1 0.036(2) 0.054(2) 0.078(3) 0.001(2) 0.0011(19) -0.0065(16) P1 0.0359(6) 0.0577(7) 0.0697(8) -0.0028(6) 0.0090(5) -0.0030(5) P2 0.0364(6) 0.0600(8) 0.0782(9) 0.0009(6) 0.0032(6) -0.0099(5) Ru1 0.02953(18) 0.0568(2) 0.0670(3) 0.00190(17) 0.00365(15) -0.00050(13) Sb1 0.0540(3) 0.1129(5) 0.0748(4) -0.0025(3) -0.0046(3) 0.0077(3) Sb2 0.0380(2) 0.0590(3) 0.0821(4) 0.000 0.0109(2) 0.000 Se1 0.0312(2) 0.0606(3) 0.0792(4) -0.0014(3) 0.0078(2) -0.0015(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 P1 1.765(5) . ? C1 P2 1.780(6) . ? C1 Ru1 2.213(5) . ? C1 H1 1.0000 . ? C2 C7 1.389(7) . ? C2 C3 1.392(7) . ? C2 P1 1.813(5) . ? C3 C4 1.388(8) . ? C3 H3 0.9500 . ? C4 C5 1.374(9) . ? C4 H4 0.9500 . ? C5 C6 1.392(9) . ? C5 H5 0.9500 . ? C6 C7 1.374(9) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C13 1.389(9) . ? C8 C9 1.392(8) . ? C8 P1 1.813(6) . ? C9 C10 1.372(10) . ? C9 H9 0.9500 . ? C10 C11 1.381(11) . ? C10 H10 0.9500 . ? C11 C12 1.379(11) . ? C11 H11 0.9500 . ? C12 C13 1.383(10) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 C15 1.371(9) . ? C14 C19 1.389(10) . ? C14 P2 1.824(7) . ? C15 C16 1.401(11) . ? C15 H15 0.9500 . ? C16 C17 1.383(14) . ? C16 H16 0.9500 . ? C17 C18 1.349(13) . ? C17 H17 0.9500 . ? C18 C19 1.367(11) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C21 1.371(10) . ? C20 C25 1.389(10) . ? C20 P2 1.821(5) . ? C21 C22 1.407(10) . ? C21 H21 0.9500 . ? C22 C23 1.384(15) . ? C22 H22 0.9500 . ? C23 C24 1.345(14) . ? C23 H23 0.9500 . ? C24 C25 1.401(9) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.406(8) . ? C26 C31 1.418(7) . ? C26 N1 1.419(7) . ? C27 C28 1.401(9) . ? C27 C32 1.511(8) . ? C28 C29 1.384(9) . ? C28 H28 0.9500 . ? C29 C30 1.386(10) . ? C29 C33 1.506(10) . ? C30 C31 1.377(9) . ? C30 H30 0.9500 . ? C31 C34 1.503(9) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.398(8) . ? C35 C40 1.419(9) . ? C35 C41 1.512(7) . ? C35 Ru1 2.240(5) . ? C36 C37 1.422(8) . ? C36 Ru1 2.193(6) . ? C36 H36 0.9500 . ? C37 C38 1.399(9) . ? C37 Ru1 2.196(6) . ? C37 H37 0.9500 . ? C38 C39 1.423(9) . ? C38 C42 1.524(7) . ? C38 Ru1 2.212(5) . ? C39 C40 1.397(8) . ? C39 Ru1 2.184(6) . ? C39 H39 0.9500 . ? C40 Ru1 2.175(6) . ? C40 H40 0.9500 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C43 1.515(11) . ? C42 C44 1.523(13) . ? C42 H42 1.0000 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.60(4) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.56(4) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.52(4) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.47(3) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.64(2) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? F1 Sb2 1.812(5) . ? F2 Sb2 1.857(4) . ? F3 Sb2 1.848(5) . ? F4 Sb1 1.844(5) . ? F5 Sb1 1.849(5) . ? F6 Sb1 1.864(5) . ? N1 P2 1.609(5) . ? N1 Ru1 2.147(4) . ? P1 Se1 2.1419(15) . ? P1 Ru1 2.9051(16) . ? P2 Ru1 2.8683(15) . ? Ru1 Se1 2.6031(7) . ? Sb1 F4 1.844(5) 5_757 ? Sb1 F5 1.849(5) 5_757 ? Sb1 F6 1.864(5) 5_757 ? Sb2 F1 1.812(5) 2_556 ? Sb2 F3 1.848(5) 2_556 ? Sb2 F2 1.857(4) 2_556 ? 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 P1 C1 P2 119.6(3) . . ? P1 C1 Ru1 93.1(2) . . ? P2 C1 Ru1 91.2(2) . . ? P1 C1 H1 115.8 . . ? P2 C1 H1 115.8 . . ? Ru1 C1 H1 115.8 . . ? C7 C2 C3 119.8(5) . . ? C7 C2 P1 121.4(4) . . ? C3 C2 P1 118.8(4) . . ? C4 C3 C2 119.4(5) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? C5 C4 C3 120.6(6) . . ? C5 C4 H4 119.7 . . ? C3 C4 H4 119.7 . . ? C4 C5 C6 119.9(6) . . ? C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? C7 C6 C5 120.0(6) . . ? C7 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C6 C7 C2 120.3(6) . . ? C6 C7 H7 119.8 . . ? C2 C7 H7 119.8 . . ? C13 C8 C9 120.0(6) . . ? C13 C8 P1 119.3(5) . . ? C9 C8 P1 120.6(5) . . ? C10 C9 C8 119.8(7) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C9 C10 C11 120.1(7) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C12 C11 C10 120.6(7) . . ? C12 C11 H11 119.7 . . ? C10 C11 H11 119.7 . . ? C11 C12 C13 119.8(7) . . ? C11 C12 H12 120.1 . . ? C13 C12 H12 120.1 . . ? C12 C13 C8 119.7(7) . . ? C12 C13 H13 120.2 . . ? C8 C13 H13 120.2 . . ? C15 C14 C19 119.9(7) . . ? C15 C14 P2 120.8(6) . . ? C19 C14 P2 119.2(5) . . ? C14 C15 C16 118.3(8) . . ? C14 C15 H15 120.8 . . ? C16 C15 H15 120.8 . . ? C17 C16 C15 120.9(9) . . ? C17 C16 H16 119.5 . . ? C15 C16 H16 119.5 . . ? C18 C17 C16 119.5(9) . . ? C18 C17 H17 120.2 . . ? C16 C17 H17 120.2 . . ? C17 C18 C19 120.7(9) . . ? C17 C18 H18 119.7 . . ? C19 C18 H18 119.7 . . ? C18 C19 C14 120.6(8) . . ? C18 C19 H19 119.7 . . ? C14 C19 H19 119.7 . . ? C21 C20 C25 119.9(6) . . ? C21 C20 P2 123.5(5) . . ? C25 C20 P2 116.6(5) . . ? C20 C21 C22 119.4(8) . . ? C20 C21 H21 120.3 . . ? C22 C21 H21 120.3 . . ? C23 C22 C21 119.8(8) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C24 C23 C22 121.0(7) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C23 C24 C25 119.8(9) . . ? C23 C24 H24 120.1 . . ? C25 C24 H24 120.1 . . ? C20 C25 C24 120.1(8) . . ? C20 C25 H25 119.9 . . ? C24 C25 H25 119.9 . . ? C27 C26 C31 118.4(5) . . ? C27 C26 N1 122.3(5) . . ? C31 C26 N1 119.0(5) . . ? C28 C27 C26 119.1(5) . . ? C28 C27 C32 117.3(6) . . ? C26 C27 C32 123.4(5) . . ? C29 C28 C27 122.9(6) . . ? C29 C28 H28 118.5 . . ? C27 C28 H28 118.5 . . ? C28 C29 C30 116.6(6) . . ? C28 C29 C33 121.3(7) . . ? C30 C29 C33 122.0(6) . . ? C31 C30 C29 123.3(5) . . ? C31 C30 H30 118.3 . . ? C29 C30 H30 118.3 . . ? C30 C31 C26 119.5(6) . . ? C30 C31 C34 118.4(5) . . ? C26 C31 C34 122.0(6) . . ? C27 C32 H32A 109.5 . . ? C27 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C27 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C29 C33 H33A 109.5 . . ? C29 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C29 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 C40 117.0(5) . . ? C36 C35 C41 121.5(6) . . ? C40 C35 C41 121.5(6) . . ? C36 C35 Ru1 69.8(3) . . ? C40 C35 Ru1 68.8(3) . . ? C41 C35 Ru1 132.1(4) . . ? C35 C36 C37 122.0(6) . . ? C35 C36 Ru1 73.4(4) . . ? C37 C36 Ru1 71.2(3) . . ? C35 C36 H36 119.0 . . ? C37 C36 H36 119.0 . . ? Ru1 C36 H36 128.7 . . ? C38 C37 C36 120.2(5) . . ? C38 C37 Ru1 72.1(3) . . ? C36 C37 Ru1 71.0(3) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 119.9 . . ? Ru1 C37 H37 129.4 . . ? C37 C38 C39 118.4(5) . . ? C37 C38 C42 123.3(6) . . ? C39 C38 C42 118.3(6) . . ? C37 C38 Ru1 70.9(3) . . ? C39 C38 Ru1 70.0(3) . . ? C42 C38 Ru1 129.8(4) . . ? C40 C39 C38 120.5(5) . . ? C40 C39 Ru1 71.0(3) . . ? C38 C39 Ru1 72.2(3) . . ? C40 C39 H39 119.7 . . ? C38 C39 H39 119.7 . . ? Ru1 C39 H39 129.6 . . ? C39 C40 C35 121.8(5) . . ? C39 C40 Ru1 71.7(3) . . ? C35 C40 Ru1 73.8(3) . . ? C39 C40 H40 119.1 . . ? C35 C40 H40 119.1 . . ? Ru1 C40 H40 127.6 . . ? C35 C41 H41A 109.5 . . ? C35 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C35 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C43 C42 C44 111.9(8) . . ? C43 C42 C38 108.7(6) . . ? C44 C42 C38 112.7(6) . . ? C43 C42 H42 107.8 . . ? C44 C42 H42 107.8 . . ? C38 C42 H42 107.8 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 H45A 109.5 . . ? C46 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C46 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C47 C46 C45 96(2) . . ? C47 C46 H46A 112.6 . . ? C45 C46 H46A 112.6 . . ? C47 C46 H46B 112.6 . . ? C45 C46 H46B 112.6 . . ? H46A C46 H46B 110.1 . . ? C48 C47 C46 104(3) . . ? C48 C47 H47A 111.0 . . ? C46 C47 H47A 111.0 . . ? C48 C47 H47B 111.0 . . ? C46 C47 H47B 111.0 . . ? H47A C47 H47B 109.0 . . ? C49 C48 C47 110(2) . . ? C49 C48 H48A 109.7 . . ? C47 C48 H48A 109.7 . . ? C49 C48 H48B 109.7 . . ? C47 C48 H48B 109.7 . . ? H48A C48 H48B 108.2 . . ? C48 C49 C50 112(2) . . ? C48 C49 H49A 109.2 . . ? C50 C49 H49A 109.2 . . ? C48 C49 H49B 109.2 . . ? C50 C49 H49B 109.2 . . ? H49A C49 H49B 107.9 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C26 N1 P2 133.1(4) . . ? C26 N1 Ru1 127.6(4) . . ? P2 N1 Ru1 98.6(2) . . ? C1 P1 C2 107.5(3) . . ? C1 P1 C8 116.0(3) . . ? C2 P1 C8 105.7(3) . . ? C1 P1 Se1 100.72(18) . . ? C2 P1 Se1 112.99(18) . . ? C8 P1 Se1 114.02(19) . . ? C1 P1 Ru1 49.53(18) . . ? C2 P1 Ru1 97.56(19) . . ? C8 P1 Ru1 156.11(19) . . ? Se1 P1 Ru1 59.85(4) . . ? N1 P2 C1 98.2(2) . . ? N1 P2 C20 118.4(3) . . ? C1 P2 C20 109.8(3) . . ? N1 P2 C14 115.6(3) . . ? C1 P2 C14 115.4(3) . . ? C20 P2 C14 100.2(3) . . ? N1 P2 Ru1 47.73(16) . . ? C1 P2 Ru1 50.49(18) . . ? C20 P2 Ru1 128.6(2) . . ? C14 P2 Ru1 131.16(18) . . ? N1 Ru1 C40 154.9(2) . . ? N1 Ru1 C39 161.8(2) . . ? C40 Ru1 C39 37.4(2) . . ? N1 Ru1 C36 96.2(2) . . ? C40 Ru1 C36 66.7(2) . . ? C39 Ru1 C36 79.2(2) . . ? N1 Ru1 C37 98.3(2) . . ? C40 Ru1 C37 79.6(2) . . ? C39 Ru1 C37 67.2(2) . . ? C36 Ru1 C37 37.8(2) . . ? N1 Ru1 C38 124.2(2) . . ? C40 Ru1 C38 67.8(2) . . ? C39 Ru1 C38 37.8(2) . . ? C36 Ru1 C38 67.4(2) . . ? C37 Ru1 C38 37.0(2) . . ? N1 Ru1 C1 72.01(19) . . ? C40 Ru1 C1 131.4(2) . . ? C39 Ru1 C1 104.0(2) . . ? C36 Ru1 C1 152.1(2) . . ? C37 Ru1 C1 117.3(2) . . ? C38 Ru1 C1 97.8(2) . . ? N1 Ru1 C35 118.5(2) . . ? C40 Ru1 C35 37.5(2) . . ? C39 Ru1 C35 67.6(2) . . ? C36 Ru1 C35 36.8(2) . . ? C37 Ru1 C35 67.6(2) . . ? C38 Ru1 C35 80.2(2) . . ? C1 Ru1 C35 168.5(2) . . ? N1 Ru1 Se1 88.28(12) . . ? C40 Ru1 Se1 88.86(15) . . ? C39 Ru1 Se1 108.44(16) . . ? C36 Ru1 Se1 128.79(15) . . ? C37 Ru1 Se1 165.37(15) . . ? C38 Ru1 Se1 144.36(17) . . ? C1 Ru1 Se1 77.13(13) . . ? C35 Ru1 Se1 97.82(14) . . ? N1 Ru1 P2 33.68(13) . . ? C40 Ru1 P2 167.35(17) . . ? C39 Ru1 P2 139.45(16) . . ? C36 Ru1 P2 125.83(17) . . ? C37 Ru1 P2 111.19(16) . . ? C38 Ru1 P2 116.46(15) . . ? C1 Ru1 P2 38.34(15) . . ? C35 Ru1 P2 151.96(15) . . ? Se1 Ru1 P2 81.44(3) . . ? N1 Ru1 P1 92.29(14) . . ? C40 Ru1 P1 103.30(17) . . ? C39 Ru1 P1 94.47(16) . . ? C36 Ru1 P1 169.65(17) . . ? C37 Ru1 P1 146.29(16) . . ? C38 Ru1 P1 112.32(16) . . ? C1 Ru1 P1 37.34(13) . . ? C35 Ru1 P1 133.12(16) . . ? Se1 Ru1 P1 45.36(3) . . ? P2 Ru1 P1 64.08(4) . . ? F4 Sb1 F4 180.000(1) 5_757 . ? F4 Sb1 F5 89.1(3) 5_757 5_757 ? F4 Sb1 F5 90.9(3) . 5_757 ? F4 Sb1 F5 90.9(3) 5_757 . ? F4 Sb1 F5 89.1(3) . . ? F5 Sb1 F5 180.0(3) 5_757 . ? F4 Sb1 F6 88.1(3) 5_757 . ? F4 Sb1 F6 91.9(3) . . ? F5 Sb1 F6 90.0(3) 5_757 . ? F5 Sb1 F6 90.0(3) . . ? F4 Sb1 F6 91.9(3) 5_757 5_757 ? F4 Sb1 F6 88.1(3) . 5_757 ? F5 Sb1 F6 90.0(3) 5_757 5_757 ? F5 Sb1 F6 90.0(3) . 5_757 ? F6 Sb1 F6 180.0(4) . 5_757 ? F1 Sb2 F1 94.2(5) 2_556 . ? F1 Sb2 F3 177.4(4) 2_556 2_556 ? F1 Sb2 F3 88.3(4) . 2_556 ? F1 Sb2 F3 88.3(4) 2_556 . ? F1 Sb2 F3 177.4(4) . . ? F3 Sb2 F3 89.2(5) 2_556 . ? F1 Sb2 F2 88.3(2) 2_556 . ? F1 Sb2 F2 91.4(3) . . ? F3 Sb2 F2 91.0(2) 2_556 . ? F3 Sb2 F2 89.4(3) . . ? F1 Sb2 F2 91.4(3) 2_556 2_556 ? F1 Sb2 F2 88.3(2) . 2_556 ? F3 Sb2 F2 89.4(3) 2_556 2_556 ? F3 Sb2 F2 91.0(2) . 2_556 ? F2 Sb2 F2 179.5(4) . 2_556 ? P1 Se1 Ru1 74.80(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 C2 C3 C4 0.3(9) . . . . ? P1 C2 C3 C4 178.4(5) . . . . ? C2 C3 C4 C5 -2.0(10) . . . . ? C3 C4 C5 C6 2.5(11) . . . . ? C4 C5 C6 C7 -1.4(11) . . . . ? C5 C6 C7 C2 -0.2(10) . . . . ? C3 C2 C7 C6 0.8(9) . . . . ? P1 C2 C7 C6 -177.3(5) . . . . ? C13 C8 C9 C10 0.1(9) . . . . ? P1 C8 C9 C10 -177.3(5) . . . . ? C8 C9 C10 C11 0.8(10) . . . . ? C9 C10 C11 C12 -1.0(11) . . . . ? C10 C11 C12 C13 0.3(11) . . . . ? C11 C12 C13 C8 0.6(11) . . . . ? C9 C8 C13 C12 -0.7(9) . . . . ? P1 C8 C13 C12 176.7(5) . . . . ? C19 C14 C15 C16 -0.9(10) . . . . ? P2 C14 C15 C16 179.7(6) . . . . ? C14 C15 C16 C17 -1.0(12) . . . . ? C15 C16 C17 C18 1.9(13) . . . . ? C16 C17 C18 C19 -0.9(13) . . . . ? C17 C18 C19 C14 -1.0(11) . . . . ? C15 C14 C19 C18 1.9(10) . . . . ? P2 C14 C19 C18 -178.7(5) . . . . ? C25 C20 C21 C22 -3.1(12) . . . . ? P2 C20 C21 C22 175.4(7) . . . . ? C20 C21 C22 C23 2.4(14) . . . . ? C21 C22 C23 C24 -0.6(16) . . . . ? C22 C23 C24 C25 -0.5(15) . . . . ? C21 C20 C25 C24 2.1(12) . . . . ? P2 C20 C25 C24 -176.5(7) . . . . ? C23 C24 C25 C20 -0.2(14) . . . . ? C31 C26 C27 C28 5.1(9) . . . . ? N1 C26 C27 C28 178.7(6) . . . . ? C31 C26 C27 C32 -170.5(6) . . . . ? N1 C26 C27 C32 3.2(9) . . . . ? C26 C27 C28 C29 -2.4(10) . . . . ? C32 C27 C28 C29 173.5(7) . . . . ? C27 C28 C29 C30 -1.3(11) . . . . ? C27 C28 C29 C33 -178.3(7) . . . . ? C28 C29 C30 C31 2.3(11) . . . . ? C33 C29 C30 C31 179.3(7) . . . . ? C29 C30 C31 C26 0.5(10) . . . . ? C29 C30 C31 C34 -175.4(7) . . . . ? C27 C26 C31 C30 -4.2(9) . . . . ? N1 C26 C31 C30 -178.1(6) . . . . ? C27 C26 C31 C34 171.5(6) . . . . ? N1 C26 C31 C34 -2.3(9) . . . . ? C40 C35 C36 C37 2.8(8) . . . . ? C41 C35 C36 C37 -177.8(6) . . . . ? Ru1 C35 C36 C37 54.4(5) . . . . ? C40 C35 C36 Ru1 -51.7(5) . . . . ? C41 C35 C36 Ru1 127.8(5) . . . . ? C35 C36 C37 C38 -0.7(9) . . . . ? Ru1 C36 C37 C38 54.8(5) . . . . ? C35 C36 C37 Ru1 -55.4(5) . . . . ? C36 C37 C38 C39 -0.9(9) . . . . ? Ru1 C37 C38 C39 53.3(5) . . . . ? C36 C37 C38 C42 -179.9(6) . . . . ? Ru1 C37 C38 C42 -125.7(6) . . . . ? C36 C37 C38 Ru1 -54.2(5) . . . . ? C37 C38 C39 C40 0.3(9) . . . . ? C42 C38 C39 C40 179.4(5) . . . . ? Ru1 C38 C39 C40 54.0(5) . . . . ? C37 C38 C39 Ru1 -53.7(5) . . . . ? C42 C38 C39 Ru1 125.4(5) . . . . ? C38 C39 C40 C35 1.9(9) . . . . ? Ru1 C39 C40 C35 56.5(5) . . . . ? C38 C39 C40 Ru1 -54.6(5) . . . . ? C36 C35 C40 C39 -3.4(8) . . . . ? C41 C35 C40 C39 177.1(6) . . . . ? Ru1 C35 C40 C39 -55.5(5) . . . . ? C36 C35 C40 Ru1 52.1(5) . . . . ? C41 C35 C40 Ru1 -127.3(5) . . . . ? C37 C38 C42 C43 -107.2(9) . . . . ? C39 C38 C42 C43 73.8(9) . . . . ? Ru1 C38 C42 C43 160.6(7) . . . . ? C37 C38 C42 C44 17.4(9) . . . . ? C39 C38 C42 C44 -161.6(6) . . . . ? Ru1 C38 C42 C44 -74.8(8) . . . . ? C45 C46 C47 C48 160.0(19) . . . . ? C46 C47 C48 C49 165(2) . . . . ? C47 C48 C49 C50 172.5(15) . . . . ? C27 C26 N1 P2 70.3(8) . . . . ? C31 C26 N1 P2 -116.1(6) . . . . ? C27 C26 N1 Ru1 -97.6(6) . . . . ? C31 C26 N1 Ru1 76.0(7) . . . . ? P2 C1 P1 C2 178.1(3) . . . . ? Ru1 C1 P1 C2 84.9(3) . . . . ? P2 C1 P1 C8 -64.0(4) . . . . ? Ru1 C1 P1 C8 -157.1(2) . . . . ? P2 C1 P1 Se1 59.6(3) . . . . ? Ru1 C1 P1 Se1 -33.53(19) . . . . ? P2 C1 P1 Ru1 93.1(3) . . . . ? C7 C2 P1 C1 42.1(6) . . . . ? C3 C2 P1 C1 -135.9(5) . . . . ? C7 C2 P1 C8 -82.3(5) . . . . ? C3 C2 P1 C8 99.6(5) . . . . ? C7 C2 P1 Se1 152.4(4) . . . . ? C3 C2 P1 Se1 -25.7(5) . . . . ? C7 C2 P1 Ru1 92.0(5) . . . . ? C3 C2 P1 Ru1 -86.1(5) . . . . ? C13 C8 P1 C1 -53.2(6) . . . . ? C9 C8 P1 C1 124.2(5) . . . . ? C13 C8 P1 C2 65.7(5) . . . . ? C9 C8 P1 C2 -116.8(5) . . . . ? C13 C8 P1 Se1 -169.6(4) . . . . ? C9 C8 P1 Se1 7.9(5) . . . . ? C13 C8 P1 Ru1 -100.2(6) . . . . ? C9 C8 P1 Ru1 77.3(7) . . . . ? C26 N1 P2 C1 -170.4(5) . . . . ? Ru1 N1 P2 C1 -0.1(2) . . . . ? C26 N1 P2 C20 -52.5(6) . . . . ? Ru1 N1 P2 C20 117.8(3) . . . . ? C26 N1 P2 C14 66.3(6) . . . . ? Ru1 N1 P2 C14 -123.4(2) . . . . ? C26 N1 P2 Ru1 -170.3(6) . . . . ? P1 C1 P2 N1 -94.2(3) . . . . ? Ru1 C1 P2 N1 0.1(2) . . . . ? P1 C1 P2 C20 141.6(3) . . . . ? Ru1 C1 P2 C20 -124.2(3) . . . . ? P1 C1 P2 C14 29.3(4) . . . . ? Ru1 C1 P2 C14 123.5(3) . . . . ? P1 C1 P2 Ru1 -94.3(3) . . . . ? C21 C20 P2 N1 -103.1(7) . . . . ? C25 C20 P2 N1 75.4(6) . . . . ? C21 C20 P2 C1 8.4(7) . . . . ? C25 C20 P2 C1 -173.1(6) . . . . ? C21 C20 P2 C14 130.3(7) . . . . ? C25 C20 P2 C14 -51.2(6) . . . . ? C21 C20 P2 Ru1 -46.3(8) . . . . ? C25 C20 P2 Ru1 132.2(5) . . . . ? C15 C14 P2 N1 -4.1(6) . . . . ? C19 C14 P2 N1 176.5(4) . . . . ? C15 C14 P2 C1 -117.9(5) . . . . ? C19 C14 P2 C1 62.7(5) . . . . ? C15 C14 P2 C20 124.3(5) . . . . ? C19 C14 P2 C20 -55.1(5) . . . . ? C15 C14 P2 Ru1 -59.2(6) . . . . ? C19 C14 P2 Ru1 121.4(4) . . . . ? C26 N1 Ru1 C40 -28.2(7) . . . . ? P2 N1 Ru1 C40 160.7(4) . . . . ? C26 N1 Ru1 C39 91.2(7) . . . . ? P2 N1 Ru1 C39 -79.8(7) . . . . ? C26 N1 Ru1 C36 17.0(4) . . . . ? P2 N1 Ru1 C36 -154.1(2) . . . . ? C26 N1 Ru1 C37 55.1(4) . . . . ? P2 N1 Ru1 C37 -116.0(2) . . . . ? C26 N1 Ru1 C38 83.8(5) . . . . ? P2 N1 Ru1 C38 -87.2(3) . . . . ? C26 N1 Ru1 C1 171.1(5) . . . . ? P2 N1 Ru1 C1 0.1(2) . . . . ? C26 N1 Ru1 C35 -13.9(5) . . . . ? P2 N1 Ru1 C35 175.0(2) . . . . ? C26 N1 Ru1 Se1 -111.8(4) . . . . ? P2 N1 Ru1 Se1 77.09(18) . . . . ? C26 N1 Ru1 P2 171.1(5) . . . . ? C26 N1 Ru1 P1 -157.0(4) . . . . ? P2 N1 Ru1 P1 31.90(18) . . . . ? C39 C40 Ru1 N1 153.3(4) . . . . ? C35 C40 Ru1 N1 20.9(6) . . . . ? C35 C40 Ru1 C39 -132.4(5) . . . . ? C39 C40 Ru1 C36 103.2(4) . . . . ? C35 C40 Ru1 C36 -29.2(3) . . . . ? C39 C40 Ru1 C37 65.9(4) . . . . ? C35 C40 Ru1 C37 -66.5(3) . . . . ? C39 C40 Ru1 C38 29.2(4) . . . . ? C35 C40 Ru1 C38 -103.2(4) . . . . ? C39 C40 Ru1 C1 -51.5(4) . . . . ? C35 C40 Ru1 C1 176.1(3) . . . . ? C39 C40 Ru1 C35 132.4(5) . . . . ? C39 C40 Ru1 Se1 -123.2(3) . . . . ? C35 C40 Ru1 Se1 104.4(3) . . . . ? C39 C40 Ru1 P2 -83.3(8) . . . . ? C35 C40 Ru1 P2 144.3(6) . . . . ? C39 C40 Ru1 P1 -79.8(3) . . . . ? C35 C40 Ru1 P1 147.8(3) . . . . ? C40 C39 Ru1 N1 -142.5(6) . . . . ? C38 C39 Ru1 N1 -10.0(9) . . . . ? C38 C39 Ru1 C40 132.5(5) . . . . ? C40 C39 Ru1 C36 -65.6(4) . . . . ? C38 C39 Ru1 C36 66.9(4) . . . . ? C40 C39 Ru1 C37 -103.2(4) . . . . ? C38 C39 Ru1 C37 29.3(3) . . . . ? C40 C39 Ru1 C38 -132.5(5) . . . . ? C40 C39 Ru1 C1 142.8(4) . . . . ? C38 C39 Ru1 C1 -84.8(4) . . . . ? C40 C39 Ru1 C35 -29.1(3) . . . . ? C38 C39 Ru1 C35 103.4(4) . . . . ? C40 C39 Ru1 Se1 61.9(4) . . . . ? C38 C39 Ru1 Se1 -165.6(3) . . . . ? C40 C39 Ru1 P2 160.4(3) . . . . ? C38 C39 Ru1 P2 -67.1(4) . . . . ? C40 C39 Ru1 P1 106.1(3) . . . . ? C38 C39 Ru1 P1 -121.4(3) . . . . ? C35 C36 Ru1 N1 -131.1(3) . . . . ? C37 C36 Ru1 N1 95.7(4) . . . . ? C35 C36 Ru1 C40 29.8(3) . . . . ? C37 C36 Ru1 C40 -103.5(4) . . . . ? C35 C36 Ru1 C39 66.8(3) . . . . ? C37 C36 Ru1 C39 -66.5(4) . . . . ? C35 C36 Ru1 C37 133.2(5) . . . . ? C35 C36 Ru1 C38 104.3(4) . . . . ? C37 C36 Ru1 C38 -28.9(4) . . . . ? C35 C36 Ru1 C1 166.3(4) . . . . ? C37 C36 Ru1 C1 33.0(6) . . . . ? C37 C36 Ru1 C35 -133.2(5) . . . . ? C35 C36 Ru1 Se1 -38.3(4) . . . . ? C37 C36 Ru1 Se1 -171.6(3) . . . . ? C35 C36 Ru1 P2 -148.5(3) . . . . ? C37 C36 Ru1 P2 78.3(4) . . . . ? C35 C36 Ru1 P1 13.6(11) . . . . ? C37 C36 Ru1 P1 -119.7(8) . . . . ? C38 C37 Ru1 N1 138.5(3) . . . . ? C36 C37 Ru1 N1 -89.3(4) . . . . ? C38 C37 Ru1 C40 -66.8(4) . . . . ? C36 C37 Ru1 C40 65.3(4) . . . . ? C38 C37 Ru1 C39 -29.9(3) . . . . ? C36 C37 Ru1 C39 102.2(4) . . . . ? C38 C37 Ru1 C36 -132.1(5) . . . . ? C36 C37 Ru1 C38 132.1(5) . . . . ? C38 C37 Ru1 C1 64.5(4) . . . . ? C36 C37 Ru1 C1 -163.3(3) . . . . ? C38 C37 Ru1 C35 -104.0(4) . . . . ? C36 C37 Ru1 C35 28.1(3) . . . . ? C38 C37 Ru1 Se1 -105.2(7) . . . . ? C36 C37 Ru1 Se1 26.9(9) . . . . ? C38 C37 Ru1 P2 106.2(3) . . . . ? C36 C37 Ru1 P2 -121.6(3) . . . . ? C38 C37 Ru1 P1 31.5(5) . . . . ? C36 C37 Ru1 P1 163.7(3) . . . . ? C37 C38 Ru1 N1 -52.4(4) . . . . ? C39 C38 Ru1 N1 176.2(3) . . . . ? C42 C38 Ru1 N1 65.5(7) . . . . ? C37 C38 Ru1 C40 102.5(4) . . . . ? C39 C38 Ru1 C40 -28.9(4) . . . . ? C42 C38 Ru1 C40 -139.6(7) . . . . ? C37 C38 Ru1 C39 131.4(5) . . . . ? C42 C38 Ru1 C39 -110.7(8) . . . . ? C37 C38 Ru1 C36 29.5(3) . . . . ? C39 C38 Ru1 C36 -101.9(4) . . . . ? C42 C38 Ru1 C36 147.4(7) . . . . ? C39 C38 Ru1 C37 -131.4(5) . . . . ? C42 C38 Ru1 C37 117.9(8) . . . . ? C37 C38 Ru1 C1 -125.9(3) . . . . ? C39 C38 Ru1 C1 102.7(4) . . . . ? C42 C38 Ru1 C1 -8.0(7) . . . . ? C37 C38 Ru1 C35 65.5(4) . . . . ? C39 C38 Ru1 C35 -65.9(4) . . . . ? C42 C38 Ru1 C35 -176.5(7) . . . . ? C37 C38 Ru1 Se1 155.3(3) . . . . ? C39 C38 Ru1 Se1 23.9(5) . . . . ? C42 C38 Ru1 Se1 -86.8(7) . . . . ? C37 C38 Ru1 P2 -90.6(3) . . . . ? C39 C38 Ru1 P2 138.0(3) . . . . ? C42 C38 Ru1 P2 27.3(7) . . . . ? C37 C38 Ru1 P1 -161.7(3) . . . . ? C39 C38 Ru1 P1 66.9(3) . . . . ? C42 C38 Ru1 P1 -43.8(7) . . . . ? P1 C1 Ru1 N1 119.7(2) . . . . ? P2 C1 Ru1 N1 -0.05(18) . . . . ? P1 C1 Ru1 C40 -49.6(3) . . . . ? P2 C1 Ru1 C40 -169.3(2) . . . . ? P1 C1 Ru1 C39 -78.9(3) . . . . ? P2 C1 Ru1 C39 161.4(2) . . . . ? P1 C1 Ru1 C36 -172.2(3) . . . . ? P2 C1 Ru1 C36 68.1(5) . . . . ? P1 C1 Ru1 C37 -150.1(2) . . . . ? P2 C1 Ru1 C37 90.2(3) . . . . ? P1 C1 Ru1 C38 -116.8(2) . . . . ? P2 C1 Ru1 C38 123.4(2) . . . . ? P1 C1 Ru1 C35 -37.7(10) . . . . ? P2 C1 Ru1 C35 -157.4(8) . . . . ? P1 C1 Ru1 Se1 27.26(16) . . . . ? P2 C1 Ru1 Se1 -92.45(17) . . . . ? P1 C1 Ru1 P2 119.7(3) . . . . ? P2 C1 Ru1 P1 -119.7(3) . . . . ? C36 C35 Ru1 N1 58.5(4) . . . . ? C40 C35 Ru1 N1 -170.1(3) . . . . ? C41 C35 Ru1 N1 -56.2(7) . . . . ? C36 C35 Ru1 C40 -131.4(5) . . . . ? C41 C35 Ru1 C40 113.9(8) . . . . ? C36 C35 Ru1 C39 -102.4(4) . . . . ? C40 C35 Ru1 C39 29.0(3) . . . . ? C41 C35 Ru1 C39 142.9(7) . . . . ? C40 C35 Ru1 C36 131.4(5) . . . . ? C41 C35 Ru1 C36 -114.7(8) . . . . ? C36 C35 Ru1 C37 -28.9(3) . . . . ? C40 C35 Ru1 C37 102.6(4) . . . . ? C41 C35 Ru1 C37 -143.6(7) . . . . ? C36 C35 Ru1 C38 -65.2(4) . . . . ? C40 C35 Ru1 C38 66.2(3) . . . . ? C41 C35 Ru1 C38 -179.9(7) . . . . ? C36 C35 Ru1 C1 -146.2(9) . . . . ? C40 C35 Ru1 C1 -14.7(11) . . . . ? C41 C35 Ru1 C1 99.1(11) . . . . ? C36 C35 Ru1 Se1 150.8(3) . . . . ? C40 C35 Ru1 Se1 -77.8(3) . . . . ? C41 C35 Ru1 Se1 36.1(7) . . . . ? C36 C35 Ru1 P2 64.3(4) . . . . ? C40 C35 Ru1 P2 -164.2(3) . . . . ? C41 C35 Ru1 P2 -50.4(8) . . . . ? C36 C35 Ru1 P1 -176.7(3) . . . . ? C40 C35 Ru1 P1 -45.2(4) . . . . ? C41 C35 Ru1 P1 68.6(7) . . . . ? C1 P2 Ru1 N1 179.9(3) . . . . ? C20 P2 Ru1 N1 -95.6(4) . . . . ? C14 P2 Ru1 N1 88.9(4) . . . . ? N1 P2 Ru1 C40 -140.2(7) . . . . ? C1 P2 Ru1 C40 39.7(7) . . . . ? C20 P2 Ru1 C40 124.2(7) . . . . ? C14 P2 Ru1 C40 -51.3(8) . . . . ? N1 P2 Ru1 C39 151.7(3) . . . . ? C1 P2 Ru1 C39 -28.4(3) . . . . ? C20 P2 Ru1 C39 56.2(4) . . . . ? C14 P2 Ru1 C39 -119.4(4) . . . . ? N1 P2 Ru1 C36 32.4(3) . . . . ? C1 P2 Ru1 C36 -147.7(3) . . . . ? C20 P2 Ru1 C36 -63.1(3) . . . . ? C14 P2 Ru1 C36 121.3(4) . . . . ? N1 P2 Ru1 C37 72.5(3) . . . . ? C1 P2 Ru1 C37 -107.6(3) . . . . ? C20 P2 Ru1 C37 -23.1(3) . . . . ? C14 P2 Ru1 C37 161.4(3) . . . . ? N1 P2 Ru1 C38 112.7(3) . . . . ? C1 P2 Ru1 C38 -67.4(3) . . . . ? C20 P2 Ru1 C38 17.1(3) . . . . ? C14 P2 Ru1 C38 -158.5(4) . . . . ? N1 P2 Ru1 C1 -179.9(3) . . . . ? C20 P2 Ru1 C1 84.5(4) . . . . ? C14 P2 Ru1 C1 -91.0(4) . . . . ? N1 P2 Ru1 C35 -9.3(4) . . . . ? C1 P2 Ru1 C35 170.6(4) . . . . ? C20 P2 Ru1 C35 -104.9(4) . . . . ? C14 P2 Ru1 C35 79.6(4) . . . . ? N1 P2 Ru1 Se1 -99.9(2) . . . . ? C1 P2 Ru1 Se1 80.1(2) . . . . ? C20 P2 Ru1 Se1 164.6(3) . . . . ? C14 P2 Ru1 Se1 -11.0(3) . . . . ? N1 P2 Ru1 P1 -144.0(2) . . . . ? C1 P2 Ru1 P1 35.9(2) . . . . ? C20 P2 Ru1 P1 120.4(3) . . . . ? C14 P2 Ru1 P1 -55.2(3) . . . . ? C1 P1 Ru1 N1 -55.8(3) . . . . ? C2 P1 Ru1 N1 -162.4(2) . . . . ? C8 P1 Ru1 N1 3.9(5) . . . . ? Se1 P1 Ru1 N1 85.31(11) . . . . ? C1 P1 Ru1 C40 144.1(3) . . . . ? C2 P1 Ru1 C40 37.4(2) . . . . ? C8 P1 Ru1 C40 -156.2(5) . . . . ? Se1 P1 Ru1 C40 -74.81(16) . . . . ? C1 P1 Ru1 C39 107.2(3) . . . . ? C2 P1 Ru1 C39 0.6(2) . . . . ? C8 P1 Ru1 C39 166.9(5) . . . . ? Se1 P1 Ru1 C39 -111.64(16) . . . . ? C1 P1 Ru1 C36 159.3(9) . . . . ? C2 P1 Ru1 C36 52.7(9) . . . . ? C8 P1 Ru1 C36 -141.0(10) . . . . ? Se1 P1 Ru1 C36 -59.6(9) . . . . ? C1 P1 Ru1 C37 52.9(4) . . . . ? C2 P1 Ru1 C37 -53.7(3) . . . . ? C8 P1 Ru1 C37 112.6(5) . . . . ? Se1 P1 Ru1 C37 -165.9(3) . . . . ? C1 P1 Ru1 C38 72.8(3) . . . . ? C2 P1 Ru1 C38 -33.8(2) . . . . ? C8 P1 Ru1 C38 132.5(5) . . . . ? Se1 P1 Ru1 C38 -146.04(17) . . . . ? C2 P1 Ru1 C1 -106.6(3) . . . . ? C8 P1 Ru1 C1 59.7(5) . . . . ? Se1 P1 Ru1 C1 141.1(2) . . . . ? C1 P1 Ru1 C35 170.4(3) . . . . ? C2 P1 Ru1 C35 63.8(2) . . . . ? C8 P1 Ru1 C35 -129.9(5) . . . . ? Se1 P1 Ru1 C35 -48.46(19) . . . . ? C1 P1 Ru1 Se1 -141.1(2) . . . . ? C2 P1 Ru1 Se1 112.25(17) . . . . ? C8 P1 Ru1 Se1 -81.4(5) . . . . ? C1 P1 Ru1 P2 -36.8(2) . . . . ? C2 P1 Ru1 P2 -143.43(17) . . . . ? C8 P1 Ru1 P2 22.9(5) . . . . ? Se1 P1 Ru1 P2 104.33(5) . . . . ? C1 P1 Se1 Ru1 29.07(19) . . . . ? C2 P1 Se1 Ru1 -85.3(2) . . . . ? C8 P1 Se1 Ru1 154.0(2) . . . . ? N1 Ru1 Se1 P1 -94.92(12) . . . . ? C40 Ru1 Se1 P1 110.05(17) . . . . ? C39 Ru1 Se1 P1 77.65(17) . . . . ? C36 Ru1 Se1 P1 168.5(2) . . . . ? C37 Ru1 Se1 P1 147.7(7) . . . . ? C38 Ru1 Se1 P1 62.5(3) . . . . ? C1 Ru1 Se1 P1 -22.98(15) . . . . ? C35 Ru1 Se1 P1 146.53(16) . . . . ? P2 Ru1 Se1 P1 -61.79(5) . . . . ? _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 73.89 _diffrn_measured_fraction_theta_full 0.967 _refine_diff_density_max 2.142 _refine_diff_density_min -0.857 _refine_diff_density_rms 0.107 #===END #=============================================================================== data_4a _database_code_depnum_ccdc_archive 'CCDC 743962' #=============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H34 N P2 Se, F6 Sb' _chemical_formula_sum 'C34 H34 F6 N P2 Sb Se' _chemical_formula_weight 833.27 _chemical_compound_source synthesis loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.1945(1) _cell_length_b 18.4859(1) _cell_length_c 18.8762(1) _cell_angle_alpha 90.00 _cell_angle_beta 95.525(1) _cell_angle_gamma 90.00 _cell_volume 3540.78(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 11229 _cell_measurement_theta_min 3.3521 _cell_measurement_theta_max 66.7902 _exptl_crystal_colour colorless _exptl_crystal_description prism _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.094 _exptl_crystal_size_min 0.068 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.563 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1656 _exptl_absorpt_coefficient_mu 8.699 _exptl_absorpt_correction_T_min 0.83120 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET) (compiled Oct 24 2008,09:44:38) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Nova (Cu) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; Oxford Diffraction Xcalibur Nova ; _diffrn_measurement_device ; 165 mm Onyx CCD detector in \k-geometry diffractometer ; _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 16.0827 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32018 _diffrn_reflns_av_R_equivalents 0.0402 _diffrn_reflns_av_sigmaI/netI 0.0360 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 66.92 _reflns_number_total 6274 _reflns_number_gt 4747 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro CCD (Oxford Diffraction, 2008) ; _computing_cell_refinement ; CrysAlisPro RED (Oxford Diffraction, 2008) ; _computing_data_reduction ; CrysAlisPro RED (Oxford Diffraction, 2008) ; _computing_structure_solution 'DIRDIF-99 (Beurskens, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2007)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0368P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6274 _refine_ls_number_parameters 457 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0378 _refine_ls_R_factor_gt 0.0274 _refine_ls_wR_factor_ref 0.0646 _refine_ls_wR_factor_gt 0.0626 _refine_ls_goodness_of_fit_ref 0.886 _refine_ls_restrained_S_all 0.886 _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 C1 C 0.7119(3) 0.72769(16) 0.10185(15) 0.0524(6) Uani 1 1 d . . . C2 C 0.7219(3) 0.57801(18) 0.06122(18) 0.0717(8) Uani 1 1 d . . . C3 C 0.6308(5) 0.5882(2) 0.0047(2) 0.1124(16) Uani 1 1 d . . . H3 H 0.5747 0.6278 0.0047 0.135 Uiso 1 1 calc R . . C4 C 0.6185(6) 0.5413(3) -0.0531(3) 0.135(2) Uani 1 1 d . . . H4 H 0.5557 0.5499 -0.0912 0.162 Uiso 1 1 calc R . . C5 C 0.6980(6) 0.4837(4) -0.0532(3) 0.147(2) Uani 1 1 d . . . H5 H 0.6921 0.4524 -0.0919 0.177 Uiso 1 1 calc R . . C6 C 0.7846(7) 0.4715(4) 0.0020(4) 0.222(5) Uani 1 1 d . . . H6 H 0.8388 0.4310 0.0025 0.267 Uiso 1 1 calc R . . C7 C 0.7954(7) 0.5188(3) 0.0594(3) 0.183(4) Uani 1 1 d . . . H7 H 0.8563 0.5087 0.0981 0.220 Uiso 1 1 calc R . . C8 C 0.9018(3) 0.63325(17) 0.17699(17) 0.0622(7) Uani 1 1 d . . . C9 C 0.9320(4) 0.62081(19) 0.24855(19) 0.0772(9) Uani 1 1 d . . . H9 H 0.8651 0.6119 0.2776 0.093 Uiso 1 1 calc R . . C10 C 1.0632(4) 0.6216(2) 0.2774(2) 0.0958(13) Uani 1 1 d . . . H10 H 1.0834 0.6124 0.3257 0.115 Uiso 1 1 calc R . . C11 C 1.1600(4) 0.6353(2) 0.2366(3) 0.1040(14) Uani 1 1 d . . . H11 H 1.2470 0.6367 0.2566 0.125 Uiso 1 1 calc R . . C12 C 1.1317(4) 0.6471(2) 0.1655(3) 0.1047(14) Uani 1 1 d . . . H12 H 1.2000 0.6558 0.1373 0.126 Uiso 1 1 calc R . . C13 C 1.0017(3) 0.6464(2) 0.1344(2) 0.0841(10) Uani 1 1 d . . . H13 H 0.9830 0.6546 0.0859 0.101 Uiso 1 1 calc R . . C14 C 0.8115(2) 0.80076(15) 0.23264(14) 0.0507(6) Uani 1 1 d . . . C15 C 0.9402(3) 0.81180(17) 0.21651(17) 0.0608(7) Uani 1 1 d . . . H15 H 0.9577 0.8193 0.1696 0.073 Uiso 1 1 calc R . . C16 C 1.0416(3) 0.8115(2) 0.2703(2) 0.0769(10) Uani 1 1 d . . . H16 H 1.1279 0.8190 0.2599 0.092 Uiso 1 1 calc R . . C17 C 1.0145(4) 0.8002(2) 0.3391(2) 0.0909(12) Uani 1 1 d . . . H17 H 1.0830 0.8001 0.3754 0.109 Uiso 1 1 calc R . . C18 C 0.8884(4) 0.7891(3) 0.35504(18) 0.0944(13) Uani 1 1 d . . . H18 H 0.8720 0.7813 0.4021 0.113 Uiso 1 1 calc R . . C19 C 0.7841(3) 0.7894(2) 0.30199(15) 0.0718(9) Uani 1 1 d . . . H19 H 0.6981 0.7820 0.3129 0.086 Uiso 1 1 calc R . . C20 C 0.6875(2) 0.88431(15) 0.11307(13) 0.0471(6) Uani 1 1 d . . . C21 C 0.6525(3) 0.88694(18) 0.04007(15) 0.0649(8) Uani 1 1 d . . . H21 H 0.6255 0.8452 0.0152 0.078 Uiso 1 1 calc R . . C22 C 0.6583(4) 0.9520(2) 0.00502(18) 0.0842(10) Uani 1 1 d . . . H22 H 0.6346 0.9542 -0.0438 0.101 Uiso 1 1 calc R . . C23 C 0.6984(3) 1.01339(19) 0.04109(19) 0.0761(9) Uani 1 1 d . . . H23 H 0.7017 1.0570 0.0168 0.091 Uiso 1 1 calc R . . C24 C 0.7340(3) 1.01110(18) 0.11297(18) 0.0697(8) Uani 1 1 d . . . H24 H 0.7618 1.0529 0.1374 0.084 Uiso 1 1 calc R . . C25 C 0.7284(3) 0.94655(17) 0.14861(15) 0.0599(7) Uani 1 1 d . . . H25 H 0.7526 0.9449 0.1974 0.072 Uiso 1 1 calc R . . C26 C 0.4251(2) 0.84148(16) 0.17506(14) 0.0511(6) Uani 1 1 d . . . C27 C 0.4022(3) 0.89940(17) 0.21935(17) 0.0641(8) Uani 1 1 d . . . C28 C 0.2892(3) 0.94067(19) 0.2015(2) 0.0844(11) Uani 1 1 d . . . H28 H 0.2726 0.9798 0.2303 0.101 Uiso 1 1 calc R . . C29 C 0.2016(3) 0.9263(2) 0.1437(3) 0.0892(12) Uani 1 1 d . . . C30 C 0.2266(3) 0.8681(2) 0.1025(2) 0.0827(11) Uani 1 1 d . . . H30 H 0.1669 0.8571 0.0636 0.099 Uiso 1 1 calc R . . C31 C 0.3370(3) 0.82462(19) 0.11625(16) 0.0643(8) Uani 1 1 d . . . C32 C 0.4931(4) 0.9179(2) 0.28459(19) 0.0826(10) Uani 1 1 d . . . H32A H 0.4853 0.8818 0.3205 0.124 Uiso 1 1 calc R . . H32B H 0.4695 0.9643 0.3024 0.124 Uiso 1 1 calc R . . H32C H 0.5824 0.9194 0.2724 0.124 Uiso 1 1 calc R . . C33 C 0.0796(4) 0.9727(3) 0.1274(3) 0.144(2) Uani 1 1 d . . . H33A H 0.1023 1.0156 0.1026 0.215 Uiso 1 1 calc R . . H33B H 0.0448 0.9861 0.1711 0.215 Uiso 1 1 calc R . . H33C H 0.0143 0.9459 0.0982 0.215 Uiso 1 1 calc R . . C34 C 0.3594(3) 0.7624(2) 0.06765(19) 0.0882(12) Uani 1 1 d . . . H34A H 0.2768 0.7475 0.0434 0.132 Uiso 1 1 calc R . . H34B H 0.3979 0.7227 0.0951 0.132 Uiso 1 1 calc R . . H34C H 0.4179 0.7772 0.0334 0.132 Uiso 1 1 calc R . . N1 N 0.5381(2) 0.79559(15) 0.19229(13) 0.0513(6) Uani 1 1 d . . . P1 P 0.73125(7) 0.63629(4) 0.13911(4) 0.05703(17) Uani 1 1 d . . . P2 P 0.68119(6) 0.80125(4) 0.16167(3) 0.04471(15) Uani 1 1 d . . . Sb1 Sb 0.056268(19) 0.221593(13) 0.077114(10) 0.06215(7) Uani 1 1 d . . . Se1 Se 0.59190(4) 0.61099(2) 0.21043(2) 0.07532(11) Uani 1 1 d . . . F1 F 0.2022(10) 0.1617(8) 0.0958(6) 0.132(6) Uani 0.50 1 d P A 1 F2 F -0.0526(12) 0.1462(5) 0.0841(8) 0.134(5) Uani 0.50 1 d P A 1 F3 F -0.0856(9) 0.2861(9) 0.0630(7) 0.135(4) Uani 0.50 1 d P A 1 F6 F 0.1683(11) 0.2979(6) 0.0700(6) 0.148(5) Uani 0.50 1 d P A 1 F4 F 0.0657(2) 0.24241(16) 0.17352(10) 0.1076(8) Uani 1 1 d . A . F5 F 0.0498(2) 0.20166(16) -0.02017(10) 0.1094(9) Uani 1 1 d . A . F3A F 0.2103(10) 0.2675(8) 0.0635(4) 0.157(6) Uani 0.50 1 d P A 2 F1A F -0.1005(13) 0.1713(8) 0.0823(8) 0.178(7) Uani 0.50 1 d P A 2 F6A F -0.0404(14) 0.2981(8) 0.0527(8) 0.194(7) Uani 0.50 1 d P A 2 F2A F 0.1491(13) 0.1405(9) 0.0983(9) 0.167(6) Uani 0.50 1 d P A 2 H1A H 0.782(3) 0.7402(17) 0.0812(17) 0.062(9) Uiso 1 1 d . . . H1B H 0.643(3) 0.7267(16) 0.0686(16) 0.056(8) Uiso 1 1 d . . . H1N H 0.529(3) 0.7651(16) 0.2119(16) 0.043(9) Uiso 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 C1 0.0590(16) 0.0524(17) 0.0463(14) 0.0013(13) 0.0080(14) 0.0038(13) C2 0.083(2) 0.0550(19) 0.076(2) -0.0092(16) 0.0015(17) 0.0072(16) C3 0.170(4) 0.071(3) 0.089(3) -0.018(2) -0.024(3) 0.019(3) C4 0.207(6) 0.091(4) 0.097(3) -0.016(3) -0.034(4) -0.001(4) C5 0.176(6) 0.133(5) 0.129(4) -0.065(4) -0.003(4) 0.031(4) C6 0.204(7) 0.200(7) 0.240(8) -0.149(7) -0.100(6) 0.116(6) C7 0.211(6) 0.139(5) 0.178(6) -0.094(5) -0.093(5) 0.096(5) C8 0.0667(18) 0.0492(17) 0.0701(19) 0.0053(15) 0.0027(15) 0.0081(13) C9 0.083(2) 0.064(2) 0.083(2) 0.0127(18) -0.0054(18) 0.0021(17) C10 0.099(3) 0.079(3) 0.103(3) 0.008(2) -0.026(3) 0.010(2) C11 0.075(3) 0.080(3) 0.153(5) -0.002(3) -0.010(3) 0.010(2) C12 0.076(3) 0.088(3) 0.155(4) -0.001(3) 0.031(3) 0.011(2) C13 0.077(2) 0.082(3) 0.095(2) 0.008(2) 0.0185(19) 0.0199(19) C14 0.0482(14) 0.0538(16) 0.0491(14) 0.0018(12) -0.0006(11) 0.0004(11) C15 0.0524(16) 0.0629(19) 0.0668(17) 0.0053(15) 0.0041(13) -0.0006(14) C16 0.0539(17) 0.076(2) 0.097(3) 0.000(2) -0.0111(17) -0.0042(15) C17 0.075(2) 0.110(3) 0.081(2) -0.009(2) -0.0284(19) 0.007(2) C18 0.090(3) 0.139(4) 0.0513(18) 0.002(2) -0.0094(17) 0.013(2) C19 0.0636(17) 0.103(3) 0.0481(15) 0.0041(17) 0.0026(13) 0.0034(17) C20 0.0431(13) 0.0511(16) 0.0483(14) 0.0045(12) 0.0106(10) 0.0023(11) C21 0.083(2) 0.0601(19) 0.0511(16) 0.0064(15) 0.0044(14) 0.0042(15) C22 0.117(3) 0.081(3) 0.0549(18) 0.0159(19) 0.0079(18) 0.011(2) C23 0.094(2) 0.056(2) 0.081(2) 0.0175(18) 0.0256(18) 0.0102(17) C24 0.078(2) 0.0513(18) 0.082(2) -0.0003(16) 0.0215(16) 0.0012(15) C25 0.0636(17) 0.0613(19) 0.0556(16) 0.0016(14) 0.0103(13) -0.0036(14) C26 0.0439(13) 0.0537(16) 0.0566(15) 0.0091(13) 0.0098(11) -0.0026(11) C27 0.0602(17) 0.0531(18) 0.081(2) 0.0067(16) 0.0188(15) -0.0048(13) C28 0.072(2) 0.054(2) 0.134(3) 0.007(2) 0.040(2) 0.0033(16) C29 0.0511(18) 0.076(3) 0.142(4) 0.040(3) 0.016(2) 0.0013(17) C30 0.0466(17) 0.103(3) 0.096(3) 0.037(2) -0.0041(16) -0.0087(18) C31 0.0497(15) 0.081(2) 0.0622(17) 0.0141(16) 0.0037(13) -0.0097(14) C32 0.094(2) 0.070(2) 0.085(2) -0.021(2) 0.0161(19) -0.0053(19) C33 0.069(2) 0.109(4) 0.254(7) 0.074(4) 0.024(3) 0.028(2) C34 0.072(2) 0.120(3) 0.070(2) -0.015(2) -0.0063(17) -0.015(2) N1 0.0515(13) 0.0527(15) 0.0503(13) 0.0092(12) 0.0081(10) -0.0009(11) P1 0.0654(4) 0.0489(4) 0.0567(4) 0.0043(3) 0.0054(3) 0.0030(3) P2 0.0447(3) 0.0486(4) 0.0408(3) 0.0022(3) 0.0043(2) 0.0005(3) Sb1 0.05710(11) 0.07720(14) 0.05350(11) -0.00016(10) 0.01226(7) -0.00025(10) Se1 0.0787(2) 0.0705(2) 0.0785(2) 0.01540(18) 0.01662(17) -0.00838(17) F1 0.101(5) 0.202(16) 0.088(4) -0.037(7) -0.012(3) 0.088(7) F2 0.181(13) 0.092(4) 0.129(6) 0.021(4) 0.021(7) -0.068(6) F3 0.076(3) 0.197(10) 0.129(7) -0.033(6) -0.011(3) 0.060(4) F6 0.129(8) 0.129(6) 0.189(9) 0.020(6) 0.024(5) -0.081(6) F4 0.1313(19) 0.136(2) 0.0572(11) -0.0221(12) 0.0195(11) 0.0227(16) F5 0.0939(14) 0.182(3) 0.0537(10) -0.0130(13) 0.0124(10) -0.0224(15) F3A 0.096(5) 0.307(17) 0.070(3) -0.049(6) 0.016(3) -0.110(8) F1A 0.112(7) 0.323(19) 0.105(6) -0.033(10) 0.042(5) -0.125(9) F6A 0.270(16) 0.167(10) 0.139(7) 0.025(7) -0.011(10) 0.156(11) F2A 0.253(17) 0.098(6) 0.147(7) -0.007(5) -0.003(11) 0.074(10) _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 C1 P2 1.814(3) . ? C1 P1 1.834(3) . ? C1 H1A 0.88(3) . ? C1 H1B 0.90(3) . ? C2 C7 1.329(6) . ? C2 C3 1.359(5) . ? C2 P1 1.818(3) . ? C3 C4 1.388(6) . ? C3 H3 0.9300 . ? C4 C5 1.339(7) . ? C4 H4 0.9300 . ? C5 C6 1.319(7) . ? C5 H5 0.9300 . ? C6 C7 1.389(7) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C9 1.376(5) . ? C8 C13 1.379(5) . ? C8 P1 1.816(3) . ? C9 C10 1.395(5) . ? C9 H9 0.9300 . ? C10 C11 1.334(7) . ? C10 H10 0.9300 . ? C11 C12 1.362(7) . ? C11 H11 0.9300 . ? C12 C13 1.397(5) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C19 1.381(4) . ? C14 C15 1.390(4) . ? C14 P2 1.793(3) . ? C15 C16 1.378(4) . ? C15 H15 0.9300 . ? C16 C17 1.370(5) . ? C16 H16 0.9300 . ? C17 C18 1.364(6) . ? C17 H17 0.9300 . ? C18 C19 1.388(5) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C25 1.376(4) . ? C20 C21 1.391(4) . ? C20 P2 1.793(3) . ? C21 C22 1.377(5) . ? C21 H21 0.9300 . ? C22 C23 1.366(5) . ? C22 H22 0.9300 . ? C23 C24 1.371(5) . ? C23 H23 0.9300 . ? C24 C25 1.374(4) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.392(4) . ? C26 C31 1.394(4) . ? C26 N1 1.442(4) . ? C27 C28 1.396(5) . ? C27 C32 1.507(5) . ? C28 C29 1.367(6) . ? C28 H28 0.9300 . ? C29 C30 1.367(6) . ? C29 C33 1.518(5) . ? C30 C31 1.387(5) . ? C30 H30 0.9300 . ? C31 C34 1.503(5) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? N1 P2 1.623(2) . ? N1 H1N 0.69(3) . ? P1 Se1 2.1018(8) . ? Sb1 F6A 1.760(10) . ? Sb1 F2 1.795(9) . ? Sb1 F2A 1.798(13) . ? Sb1 F3A 1.824(9) . ? Sb1 F6 1.828(9) . ? Sb1 F4 1.8534(19) . ? Sb1 F1A 1.860(11) . ? Sb1 F1 1.860(10) . ? Sb1 F5 1.8678(19) . ? Sb1 F3 1.873(11) . ? 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 P2 C1 P1 118.08(15) . . ? P2 C1 H1A 106(2) . . ? P1 C1 H1A 111(2) . . ? P2 C1 H1B 106.2(19) . . ? P1 C1 H1B 107.3(19) . . ? H1A C1 H1B 108(3) . . ? C7 C2 C3 116.0(4) . . ? C7 C2 P1 121.5(3) . . ? C3 C2 P1 122.2(3) . . ? C2 C3 C4 122.3(4) . . ? C2 C3 H3 118.9 . . ? C4 C3 H3 118.9 . . ? C5 C4 C3 119.3(5) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? C6 C5 C4 119.6(5) . . ? C6 C5 H5 120.2 . . ? C4 C5 H5 120.2 . . ? C5 C6 C7 120.4(6) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C2 C7 C6 122.4(5) . . ? C2 C7 H7 118.8 . . ? C6 C7 H7 118.8 . . ? C9 C8 C13 119.5(3) . . ? C9 C8 P1 120.5(3) . . ? C13 C8 P1 119.9(3) . . ? C8 C9 C10 119.9(4) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? C11 C10 C9 120.7(4) . . ? C11 C10 H10 119.6 . . ? C9 C10 H10 119.6 . . ? C10 C11 C12 120.1(4) . . ? C10 C11 H11 119.9 . . ? C12 C11 H11 119.9 . . ? C11 C12 C13 121.0(4) . . ? C11 C12 H12 119.5 . . ? C13 C12 H12 119.5 . . ? C8 C13 C12 118.8(4) . . ? C8 C13 H13 120.6 . . ? C12 C13 H13 120.6 . . ? C19 C14 C15 120.7(3) . . ? C19 C14 P2 120.4(2) . . ? C15 C14 P2 118.8(2) . . ? C16 C15 C14 119.7(3) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? C17 C16 C15 119.6(3) . . ? C17 C16 H16 120.2 . . ? C15 C16 H16 120.2 . . ? C18 C17 C16 120.8(3) . . ? C18 C17 H17 119.6 . . ? C16 C17 H17 119.6 . . ? C17 C18 C19 120.9(3) . . ? C17 C18 H18 119.6 . . ? C19 C18 H18 119.6 . . ? C14 C19 C18 118.3(3) . . ? C14 C19 H19 120.9 . . ? C18 C19 H19 120.9 . . ? C25 C20 C21 119.4(3) . . ? C25 C20 P2 119.4(2) . . ? C21 C20 P2 121.2(2) . . ? C22 C21 C20 119.2(3) . . ? C22 C21 H21 120.4 . . ? C20 C21 H21 120.4 . . ? C23 C22 C21 120.7(3) . . ? C23 C22 H22 119.6 . . ? C21 C22 H22 119.6 . . ? C22 C23 C24 120.4(3) . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C23 C24 C25 119.5(3) . . ? C23 C24 H24 120.3 . . ? C25 C24 H24 120.3 . . ? C24 C25 C20 120.8(3) . . ? C24 C25 H25 119.6 . . ? C20 C25 H25 119.6 . . ? C27 C26 C31 121.2(3) . . ? C27 C26 N1 119.6(3) . . ? C31 C26 N1 119.2(3) . . ? C26 C27 C28 117.2(3) . . ? C26 C27 C32 122.7(3) . . ? C28 C27 C32 120.1(3) . . ? C29 C28 C27 123.2(4) . . ? C29 C28 H28 118.4 . . ? C27 C28 H28 118.4 . . ? C30 C29 C28 117.6(3) . . ? C30 C29 C33 121.6(4) . . ? C28 C29 C33 120.8(5) . . ? C29 C30 C31 122.8(3) . . ? C29 C30 H30 118.6 . . ? C31 C30 H30 118.6 . . ? C30 C31 C26 117.9(3) . . ? C30 C31 C34 119.8(3) . . ? C26 C31 C34 122.2(3) . . ? C27 C32 H32A 109.5 . . ? C27 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C27 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C29 C33 H33A 109.5 . . ? C29 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C29 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C26 N1 P2 127.4(2) . . ? C26 N1 H1N 117(2) . . ? P2 N1 H1N 115(3) . . ? C8 P1 C2 105.90(15) . . ? C8 P1 C1 104.07(15) . . ? C2 P1 C1 103.92(15) . . ? C8 P1 Se1 114.91(11) . . ? C2 P1 Se1 113.59(12) . . ? C1 P1 Se1 113.35(10) . . ? N1 P2 C20 108.37(13) . . ? N1 P2 C14 111.11(13) . . ? C20 P2 C14 109.02(13) . . ? N1 P2 C1 112.85(14) . . ? C20 P2 C1 107.85(13) . . ? C14 P2 C1 107.54(14) . . ? F6A Sb1 F2 108.0(7) . . ? F6A Sb1 F2A 176.7(7) . . ? F2 Sb1 F2A 69.6(7) . . ? F6A Sb1 F3A 93.3(7) . . ? F2 Sb1 F3A 156.7(6) . . ? F2A Sb1 F3A 88.7(6) . . ? F6A Sb1 F6 72.4(7) . . ? F2 Sb1 F6 179.5(6) . . ? F2A Sb1 F6 109.9(6) . . ? F3A Sb1 F6 22.9(6) . . ? F6A Sb1 F4 93.7(5) . . ? F2 Sb1 F4 93.6(5) . . ? F2A Sb1 F4 88.8(5) . . ? F3A Sb1 F4 94.4(2) . . ? F6 Sb1 F4 86.5(4) . . ? F6A Sb1 F1A 87.3(7) . . ? F2 Sb1 F1A 21.1(7) . . ? F2A Sb1 F1A 90.5(7) . . ? F3A Sb1 F1A 174.5(5) . . ? F6 Sb1 F1A 159.4(6) . . ? F4 Sb1 F1A 90.9(5) . . ? F6A Sb1 F1 160.9(7) . . ? F2 Sb1 F1 90.8(6) . . ? F2A Sb1 F1 21.2(8) . . ? F3A Sb1 F1 67.6(7) . . ? F6 Sb1 F1 88.8(6) . . ? F4 Sb1 F1 88.4(4) . . ? F1A Sb1 F1 111.6(6) . . ? F6A Sb1 F5 86.3(5) . . ? F2 Sb1 F5 87.5(5) . . ? F2A Sb1 F5 91.3(5) . . ? F3A Sb1 F5 84.4(2) . . ? F6 Sb1 F5 92.5(4) . . ? F4 Sb1 F5 178.86(12) . . ? F1A Sb1 F5 90.2(5) . . ? F1 Sb1 F5 91.2(4) . . ? F6A Sb1 F3 17.5(9) . . ? F2 Sb1 F3 91.7(6) . . ? F2A Sb1 F3 161.0(7) . . ? F3A Sb1 F3 110.3(6) . . ? F6 Sb1 F3 88.7(6) . . ? F4 Sb1 F3 88.5(4) . . ? F1A Sb1 F3 70.7(6) . . ? F1 Sb1 F3 176.2(6) . . ? F5 Sb1 F3 91.8(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 C2 C3 C4 -2.6(8) . . . . ? P1 C2 C3 C4 -176.2(4) . . . . ? C2 C3 C4 C5 0.6(10) . . . . ? C3 C4 C5 C6 1.4(12) . . . . ? C4 C5 C6 C7 -1.2(14) . . . . ? C3 C2 C7 C6 2.8(11) . . . . ? P1 C2 C7 C6 176.4(7) . . . . ? C5 C6 C7 C2 -0.9(15) . . . . ? C13 C8 C9 C10 0.0(5) . . . . ? P1 C8 C9 C10 -177.4(3) . . . . ? C8 C9 C10 C11 0.9(6) . . . . ? C9 C10 C11 C12 -1.5(7) . . . . ? C10 C11 C12 C13 1.1(7) . . . . ? C9 C8 C13 C12 -0.4(6) . . . . ? P1 C8 C13 C12 177.0(3) . . . . ? C11 C12 C13 C8 -0.1(7) . . . . ? C19 C14 C15 C16 -0.1(5) . . . . ? P2 C14 C15 C16 -179.9(3) . . . . ? C14 C15 C16 C17 0.2(5) . . . . ? C15 C16 C17 C18 0.1(6) . . . . ? C16 C17 C18 C19 -0.3(7) . . . . ? C15 C14 C19 C18 -0.1(5) . . . . ? P2 C14 C19 C18 179.7(3) . . . . ? C17 C18 C19 C14 0.3(6) . . . . ? C25 C20 C21 C22 -0.7(4) . . . . ? P2 C20 C21 C22 179.7(3) . . . . ? C20 C21 C22 C23 0.3(5) . . . . ? C21 C22 C23 C24 0.2(6) . . . . ? C22 C23 C24 C25 -0.3(5) . . . . ? C23 C24 C25 C20 0.0(5) . . . . ? C21 C20 C25 C24 0.5(4) . . . . ? P2 C20 C25 C24 -179.8(2) . . . . ? C31 C26 C27 C28 -1.4(4) . . . . ? N1 C26 C27 C28 -178.0(3) . . . . ? C31 C26 C27 C32 178.1(3) . . . . ? N1 C26 C27 C32 1.6(4) . . . . ? C26 C27 C28 C29 0.5(5) . . . . ? C32 C27 C28 C29 -179.0(3) . . . . ? C27 C28 C29 C30 0.8(5) . . . . ? C27 C28 C29 C33 179.4(4) . . . . ? C28 C29 C30 C31 -1.3(5) . . . . ? C33 C29 C30 C31 -179.8(3) . . . . ? C29 C30 C31 C26 0.4(5) . . . . ? C29 C30 C31 C34 -178.7(3) . . . . ? C27 C26 C31 C30 1.0(4) . . . . ? N1 C26 C31 C30 177.5(3) . . . . ? C27 C26 C31 C34 -179.9(3) . . . . ? N1 C26 C31 C34 -3.4(4) . . . . ? C27 C26 N1 P2 -96.1(3) . . . . ? C31 C26 N1 P2 87.3(3) . . . . ? C9 C8 P1 C2 -131.2(3) . . . . ? C13 C8 P1 C2 51.4(3) . . . . ? C9 C8 P1 C1 119.6(3) . . . . ? C13 C8 P1 C1 -57.8(3) . . . . ? C9 C8 P1 Se1 -4.9(3) . . . . ? C13 C8 P1 Se1 177.7(3) . . . . ? C7 C2 P1 C8 34.0(6) . . . . ? C3 C2 P1 C8 -152.8(4) . . . . ? C7 C2 P1 C1 143.3(5) . . . . ? C3 C2 P1 C1 -43.4(4) . . . . ? C7 C2 P1 Se1 -93.0(5) . . . . ? C3 C2 P1 Se1 80.2(4) . . . . ? P2 C1 P1 C8 -81.9(2) . . . . ? P2 C1 P1 C2 167.41(19) . . . . ? P2 C1 P1 Se1 43.6(2) . . . . ? C26 N1 P2 C20 9.7(3) . . . . ? C26 N1 P2 C14 129.4(2) . . . . ? C26 N1 P2 C1 -109.7(3) . . . . ? C25 C20 P2 N1 87.7(2) . . . . ? C21 C20 P2 N1 -92.7(2) . . . . ? C25 C20 P2 C14 -33.4(2) . . . . ? C21 C20 P2 C14 146.3(2) . . . . ? C25 C20 P2 C1 -149.9(2) . . . . ? C21 C20 P2 C1 29.8(3) . . . . ? C19 C14 P2 N1 5.9(3) . . . . ? C15 C14 P2 N1 -174.3(2) . . . . ? C19 C14 P2 C20 125.3(3) . . . . ? C15 C14 P2 C20 -54.9(3) . . . . ? C19 C14 P2 C1 -118.0(3) . . . . ? C15 C14 P2 C1 61.8(3) . . . . ? P1 C1 P2 N1 -67.5(2) . . . . ? P1 C1 P2 C20 172.86(16) . . . . ? P1 C1 P2 C14 55.4(2) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 66.92 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.381 _refine_diff_density_min -0.306 _refine_diff_density_rms 0.048 #===END #=============================================================================== data_5g _database_code_depnum_ccdc_archive 'CCDC 743963' #=============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H45 N O2 P3 Ru S Se, F6 Sb' _chemical_formula_sum 'C39 H45 F6 N O2 P3 Ru S Sb Se' _chemical_formula_weight 1100.51 _chemical_compound_source synthesis 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.2800(2) _cell_length_b 11.7876(4) _cell_length_c 16.7661(5) _cell_angle_alpha 82.1360(10) _cell_angle_beta 80.647(2) _cell_angle_gamma 88.881(2) _cell_volume 2178.96(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5597 _cell_measurement_theta_min 0.407 _cell_measurement_theta_max 25.350 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.677 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1092 _exptl_absorpt_coefficient_mu 2.020 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.820 _exptl_absorpt_correction_T_max 0.910 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_device '95 mm CCD camera on \k-goniostat' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20290 _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_av_sigmaI/netI 0.0718 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 25.35 _reflns_number_total 7981 _reflns_number_gt 5243 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker, 2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowki & Minor 1997)' _computing_data_reduction 'HKL Denzo and scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR-92 (Altomare, 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2006)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0791P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7981 _refine_ls_number_parameters 501 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0783 _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_ref 0.1500 _refine_ls_wR_factor_gt 0.1097 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.086 _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 C1 C 0.2615(4) 0.6508(5) 0.7670(3) 0.0321(12) Uani 1 1 d . . . H1 H 0.3087 0.7155 0.7759 0.039 Uiso 1 1 calc R . . C2 C 0.1976(5) 0.6792(5) 0.9375(4) 0.0383(14) Uani 1 1 d . . . C3 C 0.1000(6) 0.6866(6) 0.9992(4) 0.0530(17) Uani 1 1 d . . . H3 H 0.0316 0.6429 1.0014 0.064 Uiso 1 1 calc R . . C4 C 0.1045(7) 0.7581(8) 1.0567(5) 0.069(2) Uani 1 1 d . . . H4 H 0.0393 0.7616 1.0980 0.083 Uiso 1 1 calc R . . C5 C 0.2038(7) 0.8243(7) 1.0539(5) 0.067(2) Uani 1 1 d . . . H5 H 0.2056 0.8730 1.0929 0.080 Uiso 1 1 calc R . . C6 C 0.3003(6) 0.8185(6) 0.9935(5) 0.062(2) Uani 1 1 d . . . H6 H 0.3677 0.8635 0.9919 0.075 Uiso 1 1 calc R . . C7 C 0.2991(5) 0.7480(6) 0.9359(4) 0.0523(17) Uani 1 1 d . . . H7 H 0.3654 0.7452 0.8952 0.063 Uiso 1 1 calc R . . C8 C 0.2543(5) 0.4488(5) 0.9066(4) 0.0389(14) Uani 1 1 d . . . C9 C 0.3358(6) 0.4462(6) 0.9614(4) 0.0534(17) Uani 1 1 d . . . H9 H 0.3564 0.5135 0.9792 0.064 Uiso 1 1 calc R . . C10 C 0.3858(6) 0.3422(7) 0.9893(5) 0.065(2) Uani 1 1 d . . . H10 H 0.4405 0.3404 1.0254 0.078 Uiso 1 1 calc R . . C11 C 0.3553(7) 0.2430(7) 0.9642(5) 0.069(2) Uani 1 1 d . . . H11 H 0.3888 0.1741 0.9837 0.082 Uiso 1 1 calc R . . C12 C 0.2755(6) 0.2440(6) 0.9103(5) 0.063(2) Uani 1 1 d . . . H12 H 0.2558 0.1762 0.8930 0.076 Uiso 1 1 calc R . . C13 C 0.2242(6) 0.3465(6) 0.8819(4) 0.0525(17) Uani 1 1 d . . . H13 H 0.1694 0.3468 0.8460 0.063 Uiso 1 1 calc R . . C14 C 0.4853(4) 0.5181(5) 0.7499(3) 0.0342(13) Uani 1 1 d . . . C15 C 0.5550(5) 0.5974(6) 0.7766(4) 0.0425(14) Uani 1 1 d . . . H15 H 0.5352 0.6747 0.7705 0.051 Uiso 1 1 calc R . . C16 C 0.6536(5) 0.5604(7) 0.8123(4) 0.0555(19) Uani 1 1 d . . . H16 H 0.7008 0.6130 0.8295 0.067 Uiso 1 1 calc R . . C17 C 0.6819(6) 0.4466(7) 0.8223(5) 0.0589(19) Uani 1 1 d . . . H17 H 0.7489 0.4228 0.8458 0.071 Uiso 1 1 calc R . . C18 C 0.6131(6) 0.3670(6) 0.7982(5) 0.0602(19) Uani 1 1 d . . . H18 H 0.6324 0.2897 0.8066 0.072 Uiso 1 1 calc R . . C19A C 0.5153(5) 0.4020(5) 0.7615(4) 0.0449(15) Uani 1 1 d . . . H19A H 0.4692 0.3484 0.7444 0.054 Uiso 1 1 calc R . . C20 C 0.4161(4) 0.6616(5) 0.6113(3) 0.0367(14) Uani 1 1 d . . . C21 C 0.4620(5) 0.7681(5) 0.6157(4) 0.0446(15) Uani 1 1 d . . . H21 H 0.4596 0.7938 0.6659 0.054 Uiso 1 1 calc R . . C22 C 0.5124(5) 0.8370(6) 0.5434(4) 0.0555(18) Uani 1 1 d . . . H22 H 0.5432 0.9089 0.5456 0.067 Uiso 1 1 calc R . . C23 C 0.5162(6) 0.7985(8) 0.4698(5) 0.070(2) Uani 1 1 d . . . H23 H 0.5499 0.8443 0.4222 0.084 Uiso 1 1 calc R . . C24 C 0.4713(7) 0.6939(8) 0.4656(4) 0.071(2) Uani 1 1 d . . . H24 H 0.4728 0.6697 0.4149 0.085 Uiso 1 1 calc R . . C25 C 0.4229(6) 0.6224(6) 0.5358(4) 0.0565(18) Uani 1 1 d . . . H25 H 0.3955 0.5495 0.5325 0.068 Uiso 1 1 calc R . . C26 C 0.1699(9) 0.4205(12) 0.4909(6) 0.126(5) Uani 1 1 d . . . H26A H 0.1540 0.5020 0.4819 0.152 Uiso 1 1 calc R . . H26B H 0.0933 0.3812 0.4978 0.152 Uiso 1 1 calc R . . C27 C 0.2414(8) 0.3906(12) 0.4204(6) 0.120(4) Uani 1 1 d . . . H27A H 0.3100 0.4404 0.4057 0.180 Uiso 1 1 calc R . . H27B H 0.1954 0.3981 0.3766 0.180 Uiso 1 1 calc R . . H27C H 0.2676 0.3128 0.4306 0.180 Uiso 1 1 calc R . . C28 C -0.0084(8) 0.3006(9) 0.6941(7) 0.104(3) Uani 1 1 d . . . H28A H -0.0206 0.3199 0.6379 0.125 Uiso 1 1 calc R . . H28B H -0.0699 0.3391 0.7281 0.125 Uiso 1 1 calc R . . C29 C -0.0204(11) 0.1772(10) 0.7176(7) 0.137(5) Uani 1 1 d . . . H29A H 0.0500 0.1399 0.6932 0.205 Uiso 1 1 calc R . . H29B H -0.0898 0.1504 0.6992 0.205 Uiso 1 1 calc R . . H29C H -0.0293 0.1598 0.7759 0.205 Uiso 1 1 calc R . . C30 C -0.0173(6) 0.8503(6) 0.7900(4) 0.0554(18) Uani 1 1 d . . . C31 C -0.0698(5) 0.8275(6) 0.7223(4) 0.0548(18) Uani 1 1 d . . . H31 H -0.1506 0.8076 0.7297 0.066 Uiso 1 1 calc R . . C32 C -0.0007(5) 0.8349(6) 0.6443(4) 0.0515(17) Uani 1 1 d . . . H32 H -0.0361 0.8156 0.6015 0.062 Uiso 1 1 calc R . . C33 C 0.1200(5) 0.8703(6) 0.6282(4) 0.0539(18) Uani 1 1 d . . . C34 C 0.1717(6) 0.8897(6) 0.6966(5) 0.0566(19) Uani 1 1 d . . . H34 H 0.2526 0.9093 0.6891 0.068 Uiso 1 1 calc R . . C35 C 0.1046(6) 0.8805(6) 0.7754(5) 0.0590(19) Uani 1 1 d . . . H35 H 0.1417 0.8946 0.8187 0.071 Uiso 1 1 calc R . . C36 C -0.0925(8) 0.8434(8) 0.8730(5) 0.086(3) Uani 1 1 d . . . H36A H -0.0411 0.8431 0.9134 0.129 Uiso 1 1 calc R . . H36B H -0.1394 0.7743 0.8837 0.129 Uiso 1 1 calc R . . H36C H -0.1450 0.9083 0.8749 0.129 Uiso 1 1 calc R . . C37 C 0.1937(6) 0.8923(8) 0.5421(5) 0.079(3) Uani 1 1 d . . . H37 H 0.2766 0.8690 0.5461 0.095 Uiso 1 1 calc R . . C38 C 0.1548(10) 0.8335(10) 0.4795(6) 0.116(4) Uani 1 1 d . . . H38A H 0.0764 0.8601 0.4706 0.174 Uiso 1 1 calc R . . H38B H 0.1519 0.7525 0.4972 0.174 Uiso 1 1 calc R . . H38C H 0.2106 0.8494 0.4296 0.174 Uiso 1 1 calc R . . C39 C 0.1941(8) 1.0208(10) 0.5161(7) 0.122(4) Uani 1 1 d . . . H39A H 0.2377 1.0381 0.4617 0.184 Uiso 1 1 calc R . . H39B H 0.2319 1.0582 0.5528 0.184 Uiso 1 1 calc R . . H39C H 0.1129 1.0474 0.5173 0.184 Uiso 1 1 calc R . . F1 F 0.4199(4) 0.9257(6) 0.7748(4) 0.114(2) Uani 1 1 d . . . F2 F 0.6286(7) 0.9489(9) 0.6835(5) 0.197(5) Uani 1 1 d . . . F3 F 0.5218(9) 1.1292(6) 0.7361(7) 0.215(5) Uani 1 1 d . . . F4 F 0.5059(7) 1.0319(8) 0.8806(5) 0.181(4) Uani 1 1 d . . . F5 F 0.7132(5) 1.0499(6) 0.7904(4) 0.128(2) Uani 1 1 d . . . F6A F 0.6042(7) 0.8516(5) 0.8308(6) 0.168(4) Uani 1 1 d . . . N1 N 0.2962(4) 0.4546(4) 0.6838(3) 0.0405(12) Uani 1 1 d . . . O1 O 0.2151(5) 0.3970(5) 0.5622(3) 0.0806(16) Uani 1 1 d . . . O2 O 0.1078(4) 0.3402(4) 0.7025(3) 0.0685(14) Uani 1 1 d . . . P1 P 0.19057(12) 0.58117(13) 0.86485(9) 0.0337(3) Uani 1 1 d . . . P2 P 0.35643(11) 0.56602(13) 0.70278(9) 0.0324(3) Uani 1 1 d . . . P3 P 0.17837(14) 0.44396(15) 0.64644(11) 0.0464(4) Uani 1 1 d . . . Ru1 Ru 0.09405(4) 0.71877(4) 0.72652(3) 0.03761(16) Uani 1 1 d . . . Sb1 Sb 0.56579(4) 0.99180(4) 0.78135(3) 0.05434(17) Uani 1 1 d . . . Se1 Se 0.01091(5) 0.55951(6) 0.84072(4) 0.0452(2) Uani 1 1 d . . . S1 S 0.07792(15) 0.58376(17) 0.63066(12) 0.0570(5) 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 C1 0.031(3) 0.039(3) 0.027(3) -0.004(3) -0.009(2) 0.002(2) C2 0.047(3) 0.035(3) 0.031(3) 0.001(3) -0.008(2) 0.005(3) C3 0.055(4) 0.067(5) 0.035(4) -0.007(3) -0.001(3) -0.008(3) C4 0.067(5) 0.098(7) 0.045(5) -0.028(4) 0.000(3) 0.005(4) C5 0.087(5) 0.064(5) 0.056(5) -0.028(4) -0.015(4) 0.007(4) C6 0.069(5) 0.063(5) 0.062(5) -0.018(4) -0.022(4) -0.012(4) C7 0.048(4) 0.061(5) 0.048(4) -0.012(4) -0.005(3) -0.004(3) C8 0.041(3) 0.043(4) 0.031(3) 0.002(3) -0.005(2) -0.001(3) C9 0.064(4) 0.055(5) 0.042(4) -0.002(3) -0.017(3) 0.008(3) C10 0.071(5) 0.077(6) 0.052(5) -0.006(4) -0.029(4) 0.024(4) C11 0.074(5) 0.067(6) 0.061(5) 0.004(4) -0.013(4) 0.021(4) C12 0.078(5) 0.043(4) 0.065(5) -0.003(4) -0.008(4) 0.007(4) C13 0.059(4) 0.054(5) 0.043(4) 0.002(3) -0.008(3) -0.006(3) C14 0.030(3) 0.048(4) 0.026(3) -0.009(3) -0.005(2) 0.001(2) C15 0.040(3) 0.044(4) 0.045(4) -0.009(3) -0.008(3) 0.001(3) C16 0.043(3) 0.075(5) 0.054(4) -0.009(4) -0.024(3) -0.008(3) C17 0.045(4) 0.069(5) 0.068(5) -0.012(4) -0.021(3) 0.015(3) C18 0.060(4) 0.049(4) 0.077(5) -0.008(4) -0.029(4) 0.014(3) C19A 0.042(3) 0.044(4) 0.052(4) -0.009(3) -0.016(3) 0.006(3) C20 0.034(3) 0.044(4) 0.032(3) -0.005(3) -0.004(2) 0.002(2) C21 0.043(3) 0.053(4) 0.037(4) 0.000(3) -0.006(3) -0.003(3) C22 0.051(4) 0.058(5) 0.052(5) 0.008(4) -0.005(3) -0.005(3) C23 0.066(5) 0.097(7) 0.039(5) 0.013(4) 0.000(3) -0.005(4) C24 0.079(5) 0.105(7) 0.028(4) -0.013(4) -0.005(3) 0.002(5) C25 0.059(4) 0.069(5) 0.044(4) -0.022(4) -0.003(3) -0.005(3) C26 0.103(7) 0.226(15) 0.071(7) -0.054(8) -0.053(6) 0.043(8) C27 0.076(6) 0.230(14) 0.063(6) -0.057(8) -0.015(5) 0.029(7) C28 0.087(6) 0.111(9) 0.120(9) -0.013(7) -0.033(6) -0.030(6) C29 0.181(11) 0.127(10) 0.101(9) -0.021(7) 0.003(8) -0.099(9) C30 0.062(4) 0.053(5) 0.049(4) -0.004(4) -0.008(3) 0.029(3) C31 0.037(3) 0.068(5) 0.057(5) -0.001(4) -0.009(3) 0.015(3) C32 0.046(4) 0.060(5) 0.049(4) 0.005(3) -0.020(3) 0.012(3) C33 0.050(4) 0.055(4) 0.053(4) 0.011(4) -0.015(3) 0.010(3) C34 0.048(4) 0.038(4) 0.083(6) 0.009(4) -0.020(4) 0.003(3) C35 0.069(5) 0.044(4) 0.068(5) -0.004(4) -0.030(4) 0.010(3) C36 0.103(6) 0.097(7) 0.054(5) -0.019(5) 0.000(4) 0.047(5) C37 0.044(4) 0.109(7) 0.067(6) 0.036(5) -0.004(3) 0.020(4) C38 0.149(9) 0.144(11) 0.043(6) 0.004(6) 0.004(6) 0.020(8) C39 0.090(7) 0.150(11) 0.101(8) 0.062(8) 0.000(6) -0.038(7) F1 0.079(3) 0.147(5) 0.131(5) -0.051(4) -0.031(3) -0.025(3) F2 0.180(7) 0.300(11) 0.115(5) -0.123(7) 0.054(5) -0.124(7) F3 0.308(11) 0.082(5) 0.288(12) 0.028(6) -0.192(10) 0.010(6) F4 0.174(7) 0.238(10) 0.145(7) -0.133(7) 0.031(5) -0.044(6) F5 0.102(4) 0.147(6) 0.149(6) -0.045(4) -0.033(4) -0.055(4) F6A 0.194(7) 0.068(4) 0.257(10) 0.017(5) -0.118(7) -0.002(4) N1 0.042(3) 0.038(3) 0.047(3) -0.014(2) -0.018(2) 0.001(2) O1 0.099(4) 0.098(4) 0.060(4) -0.034(3) -0.039(3) 0.022(3) O2 0.057(3) 0.062(3) 0.089(4) -0.011(3) -0.018(2) -0.020(2) P1 0.0331(7) 0.0395(9) 0.0281(8) -0.0031(7) -0.0053(6) 0.0002(6) P2 0.0313(7) 0.0393(9) 0.0288(8) -0.0081(7) -0.0083(6) 0.0002(6) P3 0.0469(9) 0.0515(11) 0.0476(11) -0.0157(8) -0.0195(7) -0.0041(7) Ru1 0.0329(3) 0.0450(3) 0.0353(3) -0.0010(2) -0.01056(19) 0.0033(2) Sb1 0.0662(3) 0.0462(3) 0.0550(3) -0.0119(2) -0.0177(2) -0.0088(2) Se1 0.0343(3) 0.0522(4) 0.0479(4) 0.0006(3) -0.0090(3) -0.0063(3) S1 0.0573(10) 0.0685(13) 0.0560(11) -0.0195(9) -0.0331(8) 0.0110(8) _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 C1 P2 1.784(6) . ? C1 P1 1.799(5) . ? C1 Ru1 2.209(5) . ? C1 H1 0.9800 . ? C2 C3 1.392(9) . ? C2 C7 1.410(8) . ? C2 P1 1.802(6) . ? C3 C4 1.371(10) . ? C3 H3 0.9300 . ? C4 C5 1.368(10) . ? C4 H4 0.9300 . ? C5 C6 1.368(10) . ? C5 H5 0.9300 . ? C6 C7 1.360(10) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C13 1.394(9) . ? C8 C9 1.398(8) . ? C8 P1 1.806(6) . ? C9 C10 1.393(10) . ? C9 H9 0.9300 . ? C10 C11 1.364(11) . ? C10 H10 0.9300 . ? C11 C12 1.373(11) . ? C11 H11 0.9300 . ? C12 C13 1.387(10) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C15 1.396(8) . ? C14 C19A 1.398(8) . ? C14 P2 1.811(5) . ? C15 C16 1.382(8) . ? C15 H15 0.9300 . ? C16 C17 1.366(10) . ? C16 H16 0.9300 . ? C17 C18 1.371(10) . ? C17 H17 0.9300 . ? C18 C19A 1.378(8) . ? C18 H18 0.9300 . ? C19A H19A 0.9300 . ? C20 C21 1.383(8) . ? C20 C25 1.396(9) . ? C20 P2 1.815(6) . ? C21 C22 1.407(9) . ? C21 H21 0.9300 . ? C22 C23 1.365(11) . ? C22 H22 0.9300 . ? C23 C24 1.357(11) . ? C23 H23 0.9300 . ? C24 C25 1.390(10) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 O1 1.367(10) . ? C26 C27 1.401(12) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 O2 1.435(9) . ? C28 C29 1.458(14) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 C35 1.401(10) . ? C30 C31 1.422(10) . ? C30 C36 1.499(10) . ? C30 Ru1 2.249(7) . ? C31 C32 1.402(9) . ? C31 Ru1 2.234(6) . ? C31 H31 0.9300 . ? C32 C33 1.405(9) . ? C32 Ru1 2.196(6) . ? C32 H32 0.9300 . ? C33 C34 1.415(10) . ? C33 C37 1.536(10) . ? C33 Ru1 2.247(7) . ? C34 C35 1.402(10) . ? C34 Ru1 2.175(6) . ? C34 H34 0.9300 . ? C35 Ru1 2.188(7) . ? C35 H35 0.9300 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C38 1.461(14) . ? C37 C39 1.518(13) . ? C37 H37 0.9800 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? F1 Sb1 1.860(4) . ? F2 Sb1 1.812(6) . ? F3 Sb1 1.789(7) . ? F4 Sb1 1.813(6) . ? F5 Sb1 1.848(5) . ? F6A Sb1 1.822(6) . ? N1 P3 1.573(5) . ? N1 P2 1.583(5) . ? O1 P3 1.577(6) . ? O2 P3 1.579(5) . ? P1 Se1 2.1565(14) . ? P3 S1 1.994(3) . ? Ru1 S1 2.4402(19) . ? Ru1 Se1 2.5634(8) . ? 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 P2 C1 P1 117.5(3) . . ? P2 C1 Ru1 118.0(3) . . ? P1 C1 Ru1 95.8(2) . . ? P2 C1 H1 108.2 . . ? P1 C1 H1 108.2 . . ? Ru1 C1 H1 108.2 . . ? C3 C2 C7 118.0(6) . . ? C3 C2 P1 119.2(4) . . ? C7 C2 P1 122.8(5) . . ? C4 C3 C2 120.3(6) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C5 C4 C3 120.8(7) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C4 C5 C6 119.7(7) . . ? C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? C7 C6 C5 120.9(6) . . ? C7 C6 H6 119.5 . . ? C5 C6 H6 119.5 . . ? C6 C7 C2 120.2(6) . . ? C6 C7 H7 119.9 . . ? C2 C7 H7 119.9 . . ? C13 C8 C9 118.9(6) . . ? C13 C8 P1 119.1(5) . . ? C9 C8 P1 122.0(5) . . ? C10 C9 C8 119.5(7) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? C11 C10 C9 120.7(7) . . ? C11 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? C10 C11 C12 120.5(7) . . ? C10 C11 H11 119.7 . . ? C12 C11 H11 119.7 . . ? C11 C12 C13 119.9(7) . . ? C11 C12 H12 120.1 . . ? C13 C12 H12 120.1 . . ? C12 C13 C8 120.5(7) . . ? C12 C13 H13 119.7 . . ? C8 C13 H13 119.7 . . ? C15 C14 C19A 119.1(5) . . ? C15 C14 P2 119.9(5) . . ? C19A C14 P2 120.9(4) . . ? C16 C15 C14 119.6(6) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? C17 C16 C15 120.2(6) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C16 C17 C18 121.1(6) . . ? C16 C17 H17 119.4 . . ? C18 C17 H17 119.4 . . ? C17 C18 C19A 119.7(7) . . ? C17 C18 H18 120.1 . . ? C19A C18 H18 120.1 . . ? C18 C19A C14 120.1(6) . . ? C18 C19A H19A 119.9 . . ? C14 C19A H19A 119.9 . . ? C21 C20 C25 120.0(6) . . ? C21 C20 P2 121.3(5) . . ? C25 C20 P2 118.6(5) . . ? C20 C21 C22 119.3(6) . . ? C20 C21 H21 120.4 . . ? C22 C21 H21 120.4 . . ? C23 C22 C21 120.1(7) . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C24 C23 C22 120.6(7) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C25 121.0(7) . . ? C23 C24 H24 119.5 . . ? C25 C24 H24 119.5 . . ? C24 C25 C20 119.0(7) . . ? C24 C25 H25 120.5 . . ? C20 C25 H25 120.5 . . ? O1 C26 C27 116.9(9) . . ? O1 C26 H26A 108.1 . . ? C27 C26 H26A 108.1 . . ? O1 C26 H26B 108.1 . . ? C27 C26 H26B 108.1 . . ? H26A C26 H26B 107.3 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O2 C28 C29 111.3(9) . . ? O2 C28 H28A 109.4 . . ? C29 C28 H28A 109.4 . . ? O2 C28 H28B 109.4 . . ? C29 C28 H28B 109.4 . . ? H28A C28 H28B 108.0 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C35 C30 C31 117.4(6) . . ? C35 C30 C36 122.6(7) . . ? C31 C30 C36 120.0(7) . . ? C35 C30 Ru1 69.2(4) . . ? C31 C30 Ru1 70.9(4) . . ? C36 C30 Ru1 131.8(5) . . ? C32 C31 C30 120.5(6) . . ? C32 C31 Ru1 70.1(3) . . ? C30 C31 Ru1 72.1(4) . . ? C32 C31 H31 119.7 . . ? C30 C31 H31 119.7 . . ? Ru1 C31 H31 130.8 . . ? C31 C32 C33 122.5(6) . . ? C31 C32 Ru1 73.0(4) . . ? C33 C32 Ru1 73.6(4) . . ? C31 C32 H32 118.8 . . ? C33 C32 H32 118.8 . . ? Ru1 C32 H32 126.7 . . ? C32 C33 C34 116.2(6) . . ? C32 C33 C37 123.6(7) . . ? C34 C33 C37 120.2(6) . . ? C32 C33 Ru1 69.6(4) . . ? C34 C33 Ru1 68.6(4) . . ? C37 C33 Ru1 134.4(5) . . ? C35 C34 C33 122.0(6) . . ? C35 C34 Ru1 71.7(4) . . ? C33 C34 Ru1 74.1(4) . . ? C35 C34 H34 119.0 . . ? C33 C34 H34 119.0 . . ? Ru1 C34 H34 127.2 . . ? C30 C35 C34 121.3(7) . . ? C30 C35 Ru1 74.0(4) . . ? C34 C35 Ru1 70.8(4) . . ? C30 C35 H35 119.4 . . ? C34 C35 H35 119.4 . . ? Ru1 C35 H35 128.1 . . ? C30 C36 H36A 109.5 . . ? C30 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C30 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 C39 109.8(8) . . ? C38 C37 C33 117.0(7) . . ? C39 C37 C33 106.9(8) . . ? C38 C37 H37 107.6 . . ? C39 C37 H37 107.6 . . ? C33 C37 H37 107.6 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? P3 N1 P2 128.8(3) . . ? C26 O1 P3 130.7(6) . . ? C28 O2 P3 125.1(6) . . ? C1 P1 C2 107.1(3) . . ? C1 P1 C8 118.3(3) . . ? C2 P1 C8 105.6(3) . . ? C1 P1 Se1 100.45(17) . . ? C2 P1 Se1 112.82(19) . . ? C8 P1 Se1 112.66(18) . . ? N1 P2 C1 115.5(3) . . ? N1 P2 C14 106.4(3) . . ? C1 P2 C14 109.7(3) . . ? N1 P2 C20 112.9(3) . . ? C1 P2 C20 106.4(3) . . ? C14 P2 C20 105.5(2) . . ? N1 P3 O1 107.6(3) . . ? N1 P3 O2 104.5(3) . . ? O1 P3 O2 103.2(3) . . ? N1 P3 S1 117.8(2) . . ? O1 P3 S1 109.3(2) . . ? O2 P3 S1 113.3(2) . . ? C34 Ru1 C35 37.5(3) . . ? C34 Ru1 C32 66.4(3) . . ? C35 Ru1 C32 78.7(3) . . ? C34 Ru1 C1 90.7(2) . . ? C35 Ru1 C1 93.9(2) . . ? C32 Ru1 C1 151.1(2) . . ? C34 Ru1 C31 78.3(3) . . ? C35 Ru1 C31 66.1(3) . . ? C32 Ru1 C31 36.9(2) . . ? C1 Ru1 C31 158.4(2) . . ? C34 Ru1 C33 37.3(3) . . ? C35 Ru1 C33 67.5(3) . . ? C32 Ru1 C33 36.8(2) . . ? C1 Ru1 C33 114.5(2) . . ? C31 Ru1 C33 66.6(2) . . ? C34 Ru1 C30 67.0(3) . . ? C35 Ru1 C30 36.8(3) . . ? C32 Ru1 C30 66.9(3) . . ? C1 Ru1 C30 121.6(2) . . ? C31 Ru1 C30 37.0(2) . . ? C33 Ru1 C30 79.6(3) . . ? C34 Ru1 S1 126.3(2) . . ? C35 Ru1 S1 160.6(2) . . ? C32 Ru1 S1 83.8(2) . . ? C1 Ru1 S1 97.47(15) . . ? C31 Ru1 S1 104.0(2) . . ? C33 Ru1 S1 93.4(2) . . ? C30 Ru1 S1 139.83(19) . . ? C34 Ru1 Se1 146.1(2) . . ? C35 Ru1 Se1 110.5(2) . . ? C32 Ru1 Se1 129.80(16) . . ? C1 Ru1 Se1 79.02(14) . . ? C31 Ru1 Se1 99.81(18) . . ? C33 Ru1 Se1 166.15(16) . . ? C30 Ru1 Se1 90.96(18) . . ? S1 Ru1 Se1 87.24(5) . . ? F3 Sb1 F2 92.9(5) . . ? F3 Sb1 F4 88.6(5) . . ? F2 Sb1 F4 178.3(5) . . ? F3 Sb1 F6A 177.4(5) . . ? F2 Sb1 F6A 89.1(5) . . ? F4 Sb1 F6A 89.4(5) . . ? F3 Sb1 F5 90.7(4) . . ? F2 Sb1 F5 90.3(3) . . ? F4 Sb1 F5 89.0(3) . . ? F6A Sb1 F5 91.0(3) . . ? F3 Sb1 F1 92.4(4) . . ? F2 Sb1 F1 89.6(3) . . ? F4 Sb1 F1 91.0(3) . . ? F6A Sb1 F1 86.0(3) . . ? F5 Sb1 F1 176.9(3) . . ? P1 Se1 Ru1 77.97(4) . . ? P3 S1 Ru1 113.79(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 C2 C3 C4 -0.8(10) . . . . ? P1 C2 C3 C4 178.1(6) . . . . ? C2 C3 C4 C5 0.9(12) . . . . ? C3 C4 C5 C6 -0.6(13) . . . . ? C4 C5 C6 C7 0.2(13) . . . . ? C5 C6 C7 C2 -0.1(12) . . . . ? C3 C2 C7 C6 0.4(10) . . . . ? P1 C2 C7 C6 -178.4(6) . . . . ? C13 C8 C9 C10 0.7(9) . . . . ? P1 C8 C9 C10 -177.5(5) . . . . ? C8 C9 C10 C11 -0.6(11) . . . . ? C9 C10 C11 C12 0.6(12) . . . . ? C10 C11 C12 C13 -0.7(11) . . . . ? C11 C12 C13 C8 0.9(10) . . . . ? C9 C8 C13 C12 -0.9(9) . . . . ? P1 C8 C13 C12 177.4(5) . . . . ? C19A C14 C15 C16 1.4(9) . . . . ? P2 C14 C15 C16 -179.7(5) . . . . ? C14 C15 C16 C17 -0.8(10) . . . . ? C15 C16 C17 C18 -0.7(11) . . . . ? C16 C17 C18 C19A 1.5(12) . . . . ? C17 C18 C19A C14 -0.9(11) . . . . ? C15 C14 C19A C18 -0.5(9) . . . . ? P2 C14 C19A C18 -179.4(5) . . . . ? C25 C20 C21 C22 1.6(9) . . . . ? P2 C20 C21 C22 177.1(4) . . . . ? C20 C21 C22 C23 -0.3(10) . . . . ? C21 C22 C23 C24 0.2(11) . . . . ? C22 C23 C24 C25 -1.5(12) . . . . ? C23 C24 C25 C20 2.8(12) . . . . ? C21 C20 C25 C24 -2.9(10) . . . . ? P2 C20 C25 C24 -178.4(5) . . . . ? C35 C30 C31 C32 0.3(10) . . . . ? C36 C30 C31 C32 179.4(7) . . . . ? Ru1 C30 C31 C32 -52.7(6) . . . . ? C35 C30 C31 Ru1 53.0(6) . . . . ? C36 C30 C31 Ru1 -127.9(7) . . . . ? C30 C31 C32 C33 -3.4(11) . . . . ? Ru1 C31 C32 C33 -57.0(6) . . . . ? C30 C31 C32 Ru1 53.6(6) . . . . ? C31 C32 C33 C34 4.8(10) . . . . ? Ru1 C32 C33 C34 -51.9(5) . . . . ? C31 C32 C33 C37 -172.8(7) . . . . ? Ru1 C32 C33 C37 130.5(7) . . . . ? C31 C32 C33 Ru1 56.7(6) . . . . ? C32 C33 C34 C35 -3.4(10) . . . . ? C37 C33 C34 C35 174.3(7) . . . . ? Ru1 C33 C34 C35 -55.8(6) . . . . ? C32 C33 C34 Ru1 52.4(6) . . . . ? C37 C33 C34 Ru1 -129.9(7) . . . . ? C31 C30 C35 C34 1.1(10) . . . . ? C36 C30 C35 C34 -178.0(7) . . . . ? Ru1 C30 C35 C34 54.9(6) . . . . ? C31 C30 C35 Ru1 -53.8(6) . . . . ? C36 C30 C35 Ru1 127.1(7) . . . . ? C33 C34 C35 C30 0.6(11) . . . . ? Ru1 C34 C35 C30 -56.4(6) . . . . ? C33 C34 C35 Ru1 56.9(6) . . . . ? C32 C33 C37 C38 -24.2(12) . . . . ? C34 C33 C37 C38 158.3(8) . . . . ? Ru1 C33 C37 C38 69.5(10) . . . . ? C32 C33 C37 C39 99.3(9) . . . . ? C34 C33 C37 C39 -78.2(9) . . . . ? Ru1 C33 C37 C39 -166.9(6) . . . . ? C27 C26 O1 P3 162.7(9) . . . . ? C29 C28 O2 P3 147.3(8) . . . . ? P2 C1 P1 C2 139.2(3) . . . . ? Ru1 C1 P1 C2 -95.0(3) . . . . ? P2 C1 P1 C8 20.1(4) . . . . ? Ru1 C1 P1 C8 146.0(2) . . . . ? P2 C1 P1 Se1 -102.8(3) . . . . ? Ru1 C1 P1 Se1 23.0(2) . . . . ? C3 C2 P1 C1 141.6(5) . . . . ? C7 C2 P1 C1 -39.6(6) . . . . ? C3 C2 P1 C8 -91.5(5) . . . . ? C7 C2 P1 C8 87.3(6) . . . . ? C3 C2 P1 Se1 32.0(6) . . . . ? C7 C2 P1 Se1 -149.2(5) . . . . ? C13 C8 P1 C1 -83.0(5) . . . . ? C9 C8 P1 C1 95.1(5) . . . . ? C13 C8 P1 C2 157.2(5) . . . . ? C9 C8 P1 C2 -24.7(6) . . . . ? C13 C8 P1 Se1 33.6(5) . . . . ? C9 C8 P1 Se1 -148.3(5) . . . . ? P3 N1 P2 C1 55.2(5) . . . . ? P3 N1 P2 C14 177.1(4) . . . . ? P3 N1 P2 C20 -67.6(5) . . . . ? P1 C1 P2 N1 55.3(4) . . . . ? Ru1 C1 P2 N1 -58.6(4) . . . . ? P1 C1 P2 C14 -64.8(4) . . . . ? Ru1 C1 P2 C14 -178.7(3) . . . . ? P1 C1 P2 C20 -178.5(3) . . . . ? Ru1 C1 P2 C20 67.5(3) . . . . ? C15 C14 P2 N1 -177.7(4) . . . . ? C19A C14 P2 N1 1.2(5) . . . . ? C15 C14 P2 C1 -52.2(5) . . . . ? C19A C14 P2 C1 126.7(5) . . . . ? C15 C14 P2 C20 62.1(5) . . . . ? C19A C14 P2 C20 -119.0(5) . . . . ? C21 C20 P2 N1 173.9(5) . . . . ? C25 C20 P2 N1 -10.6(6) . . . . ? C21 C20 P2 C1 46.2(5) . . . . ? C25 C20 P2 C1 -138.3(5) . . . . ? C21 C20 P2 C14 -70.3(5) . . . . ? C25 C20 P2 C14 105.2(5) . . . . ? P2 N1 P3 O1 116.6(4) . . . . ? P2 N1 P3 O2 -134.1(4) . . . . ? P2 N1 P3 S1 -7.4(5) . . . . ? C26 O1 P3 N1 -144.7(9) . . . . ? C26 O1 P3 O2 105.1(10) . . . . ? C26 O1 P3 S1 -15.7(10) . . . . ? C28 O2 P3 N1 177.5(7) . . . . ? C28 O2 P3 O1 -70.0(7) . . . . ? C28 O2 P3 S1 48.0(7) . . . . ? C33 C34 Ru1 C35 -132.4(6) . . . . ? C35 C34 Ru1 C32 102.6(4) . . . . ? C33 C34 Ru1 C32 -29.8(4) . . . . ? C35 C34 Ru1 C1 -95.5(4) . . . . ? C33 C34 Ru1 C1 132.1(4) . . . . ? C35 C34 Ru1 C31 65.8(4) . . . . ? C33 C34 Ru1 C31 -66.5(4) . . . . ? C35 C34 Ru1 C33 132.4(6) . . . . ? C35 C34 Ru1 C30 28.8(4) . . . . ? C33 C34 Ru1 C30 -103.6(4) . . . . ? C35 C34 Ru1 S1 164.7(3) . . . . ? C33 C34 Ru1 S1 32.4(5) . . . . ? C35 C34 Ru1 Se1 -24.4(5) . . . . ? C33 C34 Ru1 Se1 -156.8(3) . . . . ? C30 C35 Ru1 C34 132.2(6) . . . . ? C30 C35 Ru1 C32 66.4(4) . . . . ? C34 C35 Ru1 C32 -65.8(4) . . . . ? C30 C35 Ru1 C1 -141.8(4) . . . . ? C34 C35 Ru1 C1 86.0(4) . . . . ? C30 C35 Ru1 C31 29.9(4) . . . . ? C34 C35 Ru1 C31 -102.3(4) . . . . ? C30 C35 Ru1 C33 103.2(4) . . . . ? C34 C35 Ru1 C33 -29.0(4) . . . . ? C34 C35 Ru1 C30 -132.2(6) . . . . ? C30 C35 Ru1 S1 92.5(7) . . . . ? C34 C35 Ru1 S1 -39.7(8) . . . . ? C30 C35 Ru1 Se1 -62.0(4) . . . . ? C34 C35 Ru1 Se1 165.7(3) . . . . ? C31 C32 Ru1 C34 -102.4(5) . . . . ? C33 C32 Ru1 C34 30.1(4) . . . . ? C31 C32 Ru1 C35 -65.1(4) . . . . ? C33 C32 Ru1 C35 67.4(4) . . . . ? C31 C32 Ru1 C1 -142.4(5) . . . . ? C33 C32 Ru1 C1 -9.9(8) . . . . ? C33 C32 Ru1 C31 132.5(7) . . . . ? C31 C32 Ru1 C33 -132.5(7) . . . . ? C31 C32 Ru1 C30 -28.5(4) . . . . ? C33 C32 Ru1 C30 104.0(5) . . . . ? C31 C32 Ru1 S1 123.4(4) . . . . ? C33 C32 Ru1 S1 -104.2(4) . . . . ? C31 C32 Ru1 Se1 42.2(5) . . . . ? C33 C32 Ru1 Se1 174.7(3) . . . . ? P2 C1 Ru1 C34 -106.3(4) . . . . ? P1 C1 Ru1 C34 128.3(3) . . . . ? P2 C1 Ru1 C35 -143.7(3) . . . . ? P1 C1 Ru1 C35 90.9(3) . . . . ? P2 C1 Ru1 C32 -70.2(6) . . . . ? P1 C1 Ru1 C32 164.4(4) . . . . ? P2 C1 Ru1 C31 -164.8(5) . . . . ? P1 C1 Ru1 C31 69.7(7) . . . . ? P2 C1 Ru1 C33 -76.7(4) . . . . ? P1 C1 Ru1 C33 157.9(3) . . . . ? P2 C1 Ru1 C30 -169.4(3) . . . . ? P1 C1 Ru1 C30 65.1(3) . . . . ? P2 C1 Ru1 S1 20.5(3) . . . . ? P1 C1 Ru1 S1 -104.9(2) . . . . ? P2 C1 Ru1 Se1 106.2(3) . . . . ? P1 C1 Ru1 Se1 -19.22(18) . . . . ? C32 C31 Ru1 C34 66.1(5) . . . . ? C30 C31 Ru1 C34 -67.1(4) . . . . ? C32 C31 Ru1 C35 103.5(5) . . . . ? C30 C31 Ru1 C35 -29.7(4) . . . . ? C30 C31 Ru1 C32 -133.2(6) . . . . ? C32 C31 Ru1 C1 126.6(6) . . . . ? C30 C31 Ru1 C1 -6.6(8) . . . . ? C32 C31 Ru1 C33 28.8(4) . . . . ? C30 C31 Ru1 C33 -104.4(5) . . . . ? C32 C31 Ru1 C30 133.2(6) . . . . ? C32 C31 Ru1 S1 -58.8(4) . . . . ? C30 C31 Ru1 S1 168.0(4) . . . . ? C32 C31 Ru1 Se1 -148.4(4) . . . . ? C30 C31 Ru1 Se1 78.4(4) . . . . ? C32 C33 Ru1 C34 -130.7(6) . . . . ? C37 C33 Ru1 C34 111.8(8) . . . . ? C32 C33 Ru1 C35 -101.5(5) . . . . ? C34 C33 Ru1 C35 29.1(4) . . . . ? C37 C33 Ru1 C35 140.9(8) . . . . ? C34 C33 Ru1 C32 130.7(6) . . . . ? C37 C33 Ru1 C32 -117.5(9) . . . . ? C32 C33 Ru1 C1 174.7(4) . . . . ? C34 C33 Ru1 C1 -54.6(5) . . . . ? C37 C33 Ru1 C1 57.2(8) . . . . ? C32 C33 Ru1 C31 -28.9(4) . . . . ? C34 C33 Ru1 C31 101.8(5) . . . . ? C37 C33 Ru1 C31 -146.4(8) . . . . ? C32 C33 Ru1 C30 -65.2(4) . . . . ? C34 C33 Ru1 C30 65.5(4) . . . . ? C37 C33 Ru1 C30 177.3(8) . . . . ? C32 C33 Ru1 S1 74.9(4) . . . . ? C34 C33 Ru1 S1 -154.4(4) . . . . ? C37 C33 Ru1 S1 -42.6(7) . . . . ? C32 C33 Ru1 Se1 -17.3(11) . . . . ? C34 C33 Ru1 Se1 113.3(8) . . . . ? C37 C33 Ru1 Se1 -134.9(7) . . . . ? C35 C30 Ru1 C34 -29.3(4) . . . . ? C31 C30 Ru1 C34 101.4(5) . . . . ? C36 C30 Ru1 C34 -145.0(8) . . . . ? C31 C30 Ru1 C35 130.7(6) . . . . ? C36 C30 Ru1 C35 -115.6(9) . . . . ? C35 C30 Ru1 C32 -102.3(4) . . . . ? C31 C30 Ru1 C32 28.4(4) . . . . ? C36 C30 Ru1 C32 142.0(8) . . . . ? C35 C30 Ru1 C1 46.4(5) . . . . ? C31 C30 Ru1 C1 177.2(4) . . . . ? C36 C30 Ru1 C1 -69.2(8) . . . . ? C35 C30 Ru1 C31 -130.7(6) . . . . ? C36 C30 Ru1 C31 113.6(9) . . . . ? C35 C30 Ru1 C33 -66.1(4) . . . . ? C31 C30 Ru1 C33 64.6(4) . . . . ? C36 C30 Ru1 C33 178.3(8) . . . . ? C35 C30 Ru1 S1 -149.0(4) . . . . ? C31 C30 Ru1 S1 -18.3(6) . . . . ? C36 C30 Ru1 S1 95.4(8) . . . . ? C35 C30 Ru1 Se1 124.1(4) . . . . ? C31 C30 Ru1 Se1 -105.1(4) . . . . ? C36 C30 Ru1 Se1 8.5(8) . . . . ? C1 P1 Se1 Ru1 -20.0(2) . . . . ? C2 P1 Se1 Ru1 93.7(2) . . . . ? C8 P1 Se1 Ru1 -146.8(2) . . . . ? C34 Ru1 Se1 P1 -58.2(3) . . . . ? C35 Ru1 Se1 P1 -73.84(19) . . . . ? C32 Ru1 Se1 P1 -166.1(3) . . . . ? C1 Ru1 Se1 P1 16.22(16) . . . . ? C31 Ru1 Se1 P1 -141.9(2) . . . . ? C33 Ru1 Se1 P1 -152.6(8) . . . . ? C30 Ru1 Se1 P1 -105.78(19) . . . . ? S1 Ru1 Se1 P1 114.38(6) . . . . ? N1 P3 S1 Ru1 -28.1(3) . . . . ? O1 P3 S1 Ru1 -151.3(2) . . . . ? O2 P3 S1 Ru1 94.2(2) . . . . ? C34 Ru1 S1 P3 113.6(2) . . . . ? C35 Ru1 S1 P3 142.4(6) . . . . ? C32 Ru1 S1 P3 168.12(19) . . . . ? C1 Ru1 S1 P3 17.20(17) . . . . ? C31 Ru1 S1 P3 -160.8(2) . . . . ? C33 Ru1 S1 P3 132.51(18) . . . . ? C30 Ru1 S1 P3 -149.6(3) . . . . ? Se1 Ru1 S1 P3 -61.35(10) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.820 _refine_diff_density_min -1.088 _refine_diff_density_rms 0.269 #===END #=============================================================================== data_10d _database_code_depnum_ccdc_archive 'CCDC 743964' #=============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C75 H65 F4 N7 P2 Ru Se, 2(C6 H6)' _chemical_formula_sum 'C87 H77 F4 N7 P2 Ru Se' _chemical_formula_weight 1538.53 _chemical_compound_source synthesis loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.3993(5) _cell_length_b 15.7608(4) _cell_length_c 18.2825(4) _cell_angle_alpha 76.770(2) _cell_angle_beta 85.316(2) _cell_angle_gamma 73.684(2) _cell_volume 3875.66(19) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 10550 _cell_measurement_theta_min 2.9843 _cell_measurement_theta_max 73.7616 _exptl_crystal_description prism _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.064 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.029 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.318 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1584 _exptl_absorpt_coefficient_mu 3.036 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.88727 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; Oxford Diffraction Xcalibur Nova ; _diffrn_measurement_device ; 165 mm Onyx CCD detector in \k-geometry diffractometer ; _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.2640 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23124 _diffrn_reflns_av_R_equivalents 0.0298 _diffrn_reflns_av_sigmaI/netI 0.0444 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 73.90 _reflns_number_total 14214 _reflns_number_gt 10527 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro CCD (Oxford Diffraction, 2008) ; _computing_cell_refinement ; CrysAlisPro RED (Oxford Diffraction, 2008) ; _computing_data_reduction ; CrysAlisPro RED (Oxford Diffraction, 2008) ; _computing_structure_solution 'DIRDIF-99 (Beurskens, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2007)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0667P)^2^+0.7560P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14214 _refine_ls_number_parameters 929 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0597 _refine_ls_R_factor_gt 0.0394 _refine_ls_wR_factor_ref 0.1251 _refine_ls_wR_factor_gt 0.0982 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _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 C1 C 0.1662(2) 0.2162(2) 0.30991(19) 0.0462(7) Uani 1 1 d . . . C2 C 0.1434(2) 0.2068(2) 0.23580(19) 0.0445(7) Uani 1 1 d . . . C3 C 0.1624(3) 0.2692(3) 0.1046(2) 0.0569(9) Uani 1 1 d . . . C4 C 0.0777(3) 0.3343(3) 0.0741(2) 0.0652(11) Uani 1 1 d . . . C5 C 0.0645(4) 0.3527(4) -0.0042(3) 0.0900(17) Uani 1 1 d . . . H5 H 0.0093 0.3952 -0.0255 0.108 Uiso 1 1 calc R . . C6 C 0.1336(5) 0.3075(5) -0.0495(3) 0.107(2) Uani 1 1 d . . . H6 H 0.1232 0.3187 -0.1008 0.128 Uiso 1 1 calc R . . C7 C 0.2165(5) 0.2469(5) -0.0200(3) 0.0990(19) Uani 1 1 d . . . H7 H 0.2619 0.2175 -0.0515 0.119 Uiso 1 1 calc R . . C8 C 0.2344(3) 0.2282(4) 0.0567(2) 0.0704(12) Uani 1 1 d . . . C9 C 0.0026(3) 0.3830(3) 0.1224(3) 0.0734(12) Uani 1 1 d . . . H9A H -0.0377 0.4363 0.0918 0.110 Uiso 1 1 calc R . . H9B H 0.0336 0.3998 0.1592 0.110 Uiso 1 1 calc R . . H9C H -0.0363 0.3440 0.1472 0.110 Uiso 1 1 calc R . . C10 C 0.3308(4) 0.1691(4) 0.0874(3) 0.0846(14) Uani 1 1 d . . . H10A H 0.3684 0.2063 0.0981 0.127 Uiso 1 1 calc R . . H10B H 0.3648 0.1358 0.0509 0.127 Uiso 1 1 calc R . . H10C H 0.3207 0.1276 0.1327 0.127 Uiso 1 1 calc R . . C11 C 0.2704(3) 0.3112(3) 0.4533(2) 0.0564(9) Uani 1 1 d . . . C12 C 0.2255(4) 0.3596(3) 0.5089(3) 0.0731(12) Uani 1 1 d . . . C13 C 0.2742(5) 0.3559(4) 0.5717(3) 0.0890(17) Uani 1 1 d . . . C14 C 0.4063(4) 0.2663(4) 0.5353(3) 0.0848(15) Uani 1 1 d . . . C15 C 0.3669(3) 0.2625(3) 0.4709(2) 0.0642(10) Uani 1 1 d . . . C16 C 0.1768(3) 0.4081(3) 0.2544(2) 0.0578(9) Uani 1 1 d . . . C17 C 0.1047(3) 0.4684(3) 0.2848(3) 0.0735(12) Uani 1 1 d . . . H17 H 0.0827 0.4520 0.3338 0.088 Uiso 1 1 calc R . . C18 C 0.0643(4) 0.5552(4) 0.2412(5) 0.102(2) Uani 1 1 d . . . H18 H 0.0148 0.5956 0.2617 0.122 Uiso 1 1 calc R . . C19 C 0.0960(5) 0.5813(4) 0.1698(4) 0.107(2) Uani 1 1 d . . . H19 H 0.0686 0.6390 0.1415 0.128 Uiso 1 1 calc R . . C20 C 0.1687(5) 0.5216(4) 0.1404(3) 0.0961(19) Uani 1 1 d . . . H20 H 0.1917 0.5394 0.0919 0.115 Uiso 1 1 calc R . . C21 C 0.2088(4) 0.4355(3) 0.1811(3) 0.0737(12) Uani 1 1 d . . . H21 H 0.2575 0.3954 0.1595 0.088 Uiso 1 1 calc R . . C22 C 0.3522(3) 0.2636(3) 0.2777(2) 0.0585(9) Uani 1 1 d . . . C23 C 0.4079(3) 0.3249(4) 0.2661(3) 0.0809(13) Uani 1 1 d . . . H23 H 0.3801 0.3831 0.2738 0.097 Uiso 1 1 calc R . . C24 C 0.5030(4) 0.3008(5) 0.2438(4) 0.109(2) Uani 1 1 d . . . H24 H 0.5395 0.3424 0.2360 0.131 Uiso 1 1 calc R . . C25 C 0.5439(4) 0.2150(6) 0.2329(5) 0.123(3) Uani 1 1 d . . . H25 H 0.6083 0.1985 0.2172 0.148 Uiso 1 1 calc R . . C26 C 0.4904(4) 0.1528(5) 0.2452(4) 0.1011(19) Uani 1 1 d . . . H26 H 0.5192 0.0943 0.2388 0.121 Uiso 1 1 calc R . . C27 C 0.3935(3) 0.1774(3) 0.2672(3) 0.0725(12) Uani 1 1 d . . . H27 H 0.3571 0.1358 0.2747 0.087 Uiso 1 1 calc R . . C28 C 0.2238(3) 0.1072(2) 0.4643(2) 0.0496(8) Uani 1 1 d . . . C29 C 0.3071(3) 0.0431(3) 0.4507(2) 0.0599(9) Uani 1 1 d . . . H29 H 0.3156 0.0255 0.4048 0.072 Uiso 1 1 calc R . . C30 C 0.3782(3) 0.0045(3) 0.5044(3) 0.0717(12) Uani 1 1 d . . . H30 H 0.4342 -0.0385 0.4947 0.086 Uiso 1 1 calc R . . C31 C 0.3647(3) 0.0310(3) 0.5731(3) 0.0742(12) Uani 1 1 d . . . H31 H 0.4119 0.0054 0.6095 0.089 Uiso 1 1 calc R . . C32 C 0.2828(3) 0.0939(3) 0.5872(2) 0.0685(11) Uani 1 1 d . . . H32 H 0.2746 0.1115 0.6330 0.082 Uiso 1 1 calc R . . C33 C 0.2112(3) 0.1323(3) 0.5332(2) 0.0564(9) Uani 1 1 d . . . H33 H 0.1549 0.1747 0.5434 0.068 Uiso 1 1 calc R . . C34 C 0.0231(3) 0.2080(3) 0.4399(2) 0.0539(8) Uani 1 1 d . . . C35 C -0.0052(3) 0.3001(3) 0.4322(3) 0.0743(12) Uani 1 1 d . . . H35 H 0.0317 0.3353 0.4026 0.089 Uiso 1 1 calc R . . C36 C -0.0889(4) 0.3413(4) 0.4686(3) 0.0856(15) Uani 1 1 d . . . H36 H -0.1069 0.4037 0.4638 0.103 Uiso 1 1 calc R . . C37 C -0.1436(3) 0.2914(4) 0.5106(3) 0.0794(13) Uani 1 1 d . . . H37 H -0.2000 0.3196 0.5337 0.095 Uiso 1 1 calc R . . C38 C -0.1171(4) 0.1996(4) 0.5195(3) 0.0821(14) Uani 1 1 d . . . H38 H -0.1550 0.1653 0.5489 0.099 Uiso 1 1 calc R . . C39 C -0.0330(3) 0.1575(3) 0.4844(2) 0.0680(11) Uani 1 1 d . . . H39 H -0.0145 0.0948 0.4910 0.082 Uiso 1 1 calc R . . C40 C -0.0548(3) 0.1983(2) 0.26863(19) 0.0474(8) Uani 1 1 d . . . C41 C -0.2083(3) 0.2851(3) 0.3241(3) 0.0677(11) Uani 1 1 d . . . C42 C -0.2372(4) 0.3788(4) 0.3159(3) 0.0891(16) Uani 1 1 d . . . C43 C -0.3249(5) 0.4136(6) 0.3514(4) 0.127(3) Uani 1 1 d . . . H43 H -0.3478 0.4758 0.3476 0.153 Uiso 1 1 calc R . . C44 C -0.3772(5) 0.3582(9) 0.3915(6) 0.158(5) Uani 1 1 d . . . H44 H -0.4356 0.3831 0.4142 0.190 Uiso 1 1 calc R . . C45 C -0.3456(5) 0.2681(8) 0.3987(5) 0.143(4) Uani 1 1 d . . . H45 H -0.3828 0.2321 0.4266 0.172 Uiso 1 1 calc R . . C46 C -0.2599(4) 0.2271(5) 0.3660(4) 0.099(2) Uani 1 1 d . . . C47 C -0.1758(6) 0.4368(4) 0.2722(4) 0.131(3) Uani 1 1 d . . . H47B H -0.1109 0.4140 0.2905 0.197 Uiso 1 1 calc R . . H47C H -0.2020 0.4979 0.2783 0.197 Uiso 1 1 calc R . . H84B H -0.1754 0.4354 0.2200 0.197 Uiso 1 1 calc R . . C48 C -0.2219(6) 0.1257(5) 0.3760(4) 0.132(3) Uani 1 1 d . . . H48A H -0.1568 0.1066 0.3939 0.198 Uiso 1 1 calc R . . H48B H -0.2226 0.1092 0.3287 0.198 Uiso 1 1 calc R . . H48C H -0.2621 0.0968 0.4119 0.198 Uiso 1 1 calc R . . C49 C -0.0162(3) 0.0219(3) 0.2357(2) 0.0520(8) Uani 1 1 d . . . C50 C -0.1197(3) -0.0859(3) 0.2402(2) 0.0551(9) Uani 1 1 d . . . C51 C -0.0882(3) -0.1760(3) 0.2760(3) 0.0700(11) Uani 1 1 d . . . C52 C -0.1491(4) -0.2300(4) 0.2727(3) 0.0914(16) Uani 1 1 d . . . H52 H -0.1310 -0.2910 0.2962 0.110 Uiso 1 1 calc R . . C53 C -0.2343(4) -0.1952(5) 0.2358(4) 0.0995(19) Uani 1 1 d . . . H53 H -0.2726 -0.2332 0.2336 0.119 Uiso 1 1 calc R . . C54 C -0.2647(4) -0.1055(5) 0.2018(3) 0.0916(18) Uani 1 1 d . . . H54 H -0.3239 -0.0831 0.1779 0.110 Uiso 1 1 calc R . . C55 C -0.2079(3) -0.0477(4) 0.2027(3) 0.0732(12) Uani 1 1 d . . . C56 C 0.0047(4) -0.2127(4) 0.3168(3) 0.0924(15) Uani 1 1 d . . . H56A H 0.0566 -0.2307 0.2823 0.139 Uiso 1 1 calc R . . H56B H 0.0011 -0.2642 0.3557 0.139 Uiso 1 1 calc R . . H56C H 0.0165 -0.1670 0.3387 0.139 Uiso 1 1 calc R . . C57 C -0.2377(4) 0.0506(4) 0.1653(3) 0.0974(17) Uani 1 1 d . . . H57A H -0.3022 0.0661 0.1468 0.146 Uiso 1 1 calc R . . H57B H -0.1940 0.0624 0.1241 0.146 Uiso 1 1 calc R . . H57C H -0.2361 0.0864 0.2010 0.146 Uiso 1 1 calc R . . C58 C 0.0094(3) 0.1644(3) 0.1286(2) 0.0516(8) Uani 1 1 d . . . C59 C -0.0920(3) 0.2002(3) 0.0111(2) 0.0612(10) Uani 1 1 d . . . C60 C -0.1845(4) 0.2554(3) 0.0108(3) 0.0756(12) Uani 1 1 d . . . C61 C -0.2384(4) 0.2661(4) -0.0532(4) 0.103(2) Uani 1 1 d . . . H61 H -0.3012 0.3038 -0.0571 0.124 Uiso 1 1 calc R . . C62 C -0.2006(6) 0.2227(5) -0.1096(4) 0.111(2) Uani 1 1 d . . . H62 H -0.2384 0.2301 -0.1507 0.133 Uiso 1 1 calc R . . C63 C -0.1096(5) 0.1691(5) -0.1067(3) 0.103(2) Uani 1 1 d . . . H63 H -0.0855 0.1401 -0.1460 0.124 Uiso 1 1 calc R . . C64 C -0.0514(4) 0.1562(4) -0.0469(3) 0.0763(13) Uani 1 1 d . . . C65 C -0.2235(5) 0.3010(5) 0.0744(4) 0.117(2) Uani 1 1 d . . . H65A H -0.2149 0.2567 0.1209 0.175 Uiso 1 1 calc R . . H65B H -0.2912 0.3307 0.0674 0.175 Uiso 1 1 calc R . . H65C H -0.1894 0.3449 0.0759 0.175 Uiso 1 1 calc R . . C66 C 0.0500(4) 0.0962(5) -0.0424(4) 0.1043(19) Uani 1 1 d . . . H66A H 0.0617 0.0635 -0.0820 0.156 Uiso 1 1 calc R . . H66B H 0.0586 0.0542 0.0053 0.156 Uiso 1 1 calc R . . H66C H 0.0947 0.1325 -0.0475 0.156 Uiso 1 1 calc R . . C67 C 0.1800(3) 0.0341(3) 0.1949(2) 0.0530(8) Uani 1 1 d . . . C68 C 0.3394(3) -0.0707(3) 0.1612(3) 0.0642(10) Uani 1 1 d . . . C69 C 0.3624(4) -0.0806(4) 0.0879(3) 0.0853(14) Uani 1 1 d . . . C70 C 0.4507(5) -0.1393(6) 0.0754(4) 0.122(2) Uani 1 1 d . . . H70 H 0.4681 -0.1481 0.0270 0.146 Uiso 1 1 calc R . . C71 C 0.5135(4) -0.1852(5) 0.1337(5) 0.125(3) Uani 1 1 d . . . H71 H 0.5722 -0.2251 0.1243 0.150 Uiso 1 1 calc R . . C72 C 0.4900(4) -0.1725(4) 0.2036(5) 0.105(2) Uani 1 1 d . . . H72 H 0.5339 -0.2027 0.2418 0.126 Uiso 1 1 calc R . . C73 C 0.4025(4) -0.1158(4) 0.2208(3) 0.0818(13) Uani 1 1 d . . . C74 C 0.3755(5) -0.1010(5) 0.2985(4) 0.126(3) Uani 1 1 d . . . H74A H 0.3235 -0.1273 0.3178 0.190 Uiso 1 1 calc R . . H74B H 0.3552 -0.0373 0.2972 0.190 Uiso 1 1 calc R . . H74C H 0.4304 -0.1290 0.3304 0.190 Uiso 1 1 calc R . . C75 C 0.2921(5) -0.0304(6) 0.0265(4) 0.122(2) Uani 1 1 d . . . H75A H 0.3193 -0.0444 -0.0204 0.183 Uiso 1 1 calc R . . H75B H 0.2788 0.0335 0.0233 0.183 Uiso 1 1 calc R . . H75C H 0.2330 -0.0482 0.0372 0.183 Uiso 1 1 calc R . . C76 C 0.3291(12) 0.4415(10) 0.9057(11) 0.200(6) Uani 1 1 d . . . H76 H 0.2703 0.4531 0.8825 0.240 Uiso 1 1 calc R . . C77 C 0.3351(14) 0.4100(9) 0.9803(10) 0.193(5) Uani 1 1 d . . . H77 H 0.2820 0.3972 1.0085 0.231 Uiso 1 1 calc R . . C78 C 0.4167(17) 0.3978(14) 1.0126(11) 0.266(11) Uani 1 1 d . . . H78 H 0.4207 0.3784 1.0645 0.320 Uiso 1 1 calc R . . C79 C 0.4934(13) 0.412(2) 0.9733(15) 0.339(17) Uani 1 1 d . . . H79 H 0.5512 0.4009 0.9978 0.407 Uiso 1 1 calc R . . C80 C 0.4903(15) 0.4442(15) 0.8964(12) 0.253(8) Uani 1 1 d . . . H80 H 0.5438 0.4564 0.8686 0.304 Uiso 1 1 calc R . . C81 C 0.4062(17) 0.4565(11) 0.8637(9) 0.220(7) Uani 1 1 d . . . H81 H 0.4012 0.4755 0.8118 0.264 Uiso 1 1 calc R . . C82 C 0.6919(6) 0.4133(6) 0.7013(5) 0.136(3) Uani 1 1 d . . . H82 H 0.7333 0.4098 0.7390 0.164 Uiso 1 1 calc R . . C83 C 0.7010(5) 0.4611(4) 0.6334(4) 0.1042(19) Uani 1 1 d . . . H83 H 0.7489 0.4917 0.6233 0.125 Uiso 1 1 calc R . . C84 C 0.6416(5) 0.4663(5) 0.5781(4) 0.1059(19) Uani 1 1 d . . . H84 H 0.6479 0.5016 0.5306 0.127 Uiso 1 1 calc R . . C85 C 0.5734(5) 0.4207(5) 0.5910(4) 0.1029(19) Uani 1 1 d . . . H85 H 0.5343 0.4233 0.5521 0.123 Uiso 1 1 calc R . . C86 C 0.5616(6) 0.3715(6) 0.6597(5) 0.133(3) Uani 1 1 d . . . H86 H 0.5145 0.3402 0.6687 0.159 Uiso 1 1 calc R . . C87 C 0.6200(7) 0.3681(7) 0.7164(5) 0.163(4) Uani 1 1 d . . . H87 H 0.6117 0.3357 0.7647 0.196 Uiso 1 1 calc R . . F1 F 0.41956(19) 0.2090(2) 0.42711(16) 0.0831(8) Uani 1 1 d . . . F2 F 0.4990(3) 0.2153(3) 0.5499(2) 0.1262(14) Uani 1 1 d . . . F3 F 0.2261(3) 0.4041(3) 0.6218(2) 0.1305(15) Uani 1 1 d . . . F4 F 0.1332(3) 0.4095(2) 0.4999(2) 0.1039(10) Uani 1 1 d . . . N1 N 0.1806(2) 0.2547(2) 0.18087(16) 0.0503(7) Uani 1 1 d . . . N2 N 0.2185(2) 0.3122(2) 0.39629(18) 0.0599(8) Uani 1 1 d . . . N3 N 0.3642(4) 0.3106(4) 0.5859(2) 0.0968(16) Uani 1 1 d . . . N4 N -0.1231(2) 0.2454(2) 0.28980(18) 0.0539(7) Uani 1 1 d . . . N5 N -0.0613(2) -0.0288(2) 0.24013(19) 0.0590(8) Uani 1 1 d . . . N6 N -0.0347(2) 0.1840(2) 0.07350(18) 0.0616(8) Uani 1 1 d . . . N7 N 0.2508(2) -0.0138(2) 0.1772(2) 0.0604(8) Uani 1 1 d . . . P1 P 0.13187(6) 0.15247(6) 0.39229(5) 0.04556(19) Uani 1 1 d . . . P2 P 0.22903(6) 0.29584(6) 0.31279(5) 0.04702(19) Uani 1 1 d . . . Ru1 Ru 0.058864(19) 0.113945(18) 0.229460(15) 0.04421(8) Uani 1 1 d . . . Se1 Se 0.10788(3) 0.03338(3) 0.36392(2) 0.05287(11) 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 C1 0.0494(18) 0.0463(17) 0.0441(18) -0.0142(15) -0.0069(14) -0.0096(14) C2 0.0470(17) 0.0416(16) 0.0455(18) -0.0110(14) -0.0040(14) -0.0111(13) C3 0.062(2) 0.074(2) 0.0404(18) -0.0066(18) -0.0015(16) -0.0307(19) C4 0.081(3) 0.074(3) 0.042(2) 0.0134(19) -0.0159(19) -0.040(2) C5 0.097(4) 0.107(4) 0.068(3) 0.010(3) -0.025(3) -0.047(3) C6 0.120(5) 0.162(6) 0.048(3) -0.011(3) -0.010(3) -0.061(5) C7 0.102(4) 0.153(6) 0.054(3) -0.022(3) 0.010(3) -0.058(4) C8 0.074(3) 0.096(3) 0.047(2) -0.012(2) 0.0082(19) -0.037(2) C9 0.070(3) 0.068(3) 0.077(3) -0.003(2) -0.018(2) -0.015(2) C10 0.073(3) 0.111(4) 0.073(3) -0.023(3) 0.013(2) -0.031(3) C11 0.066(2) 0.060(2) 0.052(2) -0.0141(18) -0.0071(17) -0.0282(18) C12 0.092(3) 0.075(3) 0.066(3) -0.027(2) -0.004(2) -0.033(3) C13 0.134(5) 0.098(4) 0.065(3) -0.034(3) 0.006(3) -0.066(4) C14 0.092(4) 0.105(4) 0.066(3) 0.003(3) -0.029(3) -0.049(3) C15 0.070(3) 0.071(3) 0.056(2) -0.008(2) -0.013(2) -0.028(2) C16 0.058(2) 0.050(2) 0.068(3) -0.0087(18) -0.0161(18) -0.0193(17) C17 0.066(3) 0.054(2) 0.100(4) -0.019(2) -0.009(2) -0.0127(19) C18 0.088(4) 0.056(3) 0.158(7) -0.021(3) -0.038(4) -0.003(3) C19 0.125(5) 0.058(3) 0.137(6) 0.011(4) -0.065(5) -0.030(3) C20 0.129(5) 0.069(3) 0.091(4) 0.017(3) -0.046(4) -0.043(3) C21 0.088(3) 0.068(3) 0.070(3) -0.004(2) -0.019(2) -0.032(2) C22 0.051(2) 0.070(2) 0.052(2) -0.0075(19) -0.0082(16) -0.0162(18) C23 0.060(3) 0.092(3) 0.094(4) -0.015(3) -0.003(2) -0.029(2) C24 0.063(3) 0.135(6) 0.135(6) -0.025(5) 0.007(3) -0.040(4) C25 0.056(3) 0.162(7) 0.144(6) -0.038(5) 0.016(3) -0.018(4) C26 0.067(3) 0.113(5) 0.115(5) -0.048(4) 0.003(3) 0.004(3) C27 0.063(2) 0.077(3) 0.072(3) -0.019(2) -0.011(2) -0.005(2) C28 0.0506(19) 0.0538(19) 0.0439(18) -0.0092(16) -0.0057(14) -0.0129(15) C29 0.058(2) 0.069(2) 0.050(2) -0.0163(19) -0.0010(17) -0.0098(18) C30 0.052(2) 0.079(3) 0.078(3) -0.009(2) -0.014(2) -0.009(2) C31 0.068(3) 0.087(3) 0.065(3) 0.005(2) -0.025(2) -0.027(2) C32 0.077(3) 0.085(3) 0.047(2) -0.008(2) -0.0140(19) -0.030(2) C33 0.067(2) 0.060(2) 0.0426(19) -0.0025(17) -0.0098(16) -0.0213(18) C34 0.054(2) 0.058(2) 0.050(2) -0.0128(17) -0.0096(16) -0.0122(16) C35 0.065(3) 0.063(3) 0.091(3) -0.016(2) 0.010(2) -0.014(2) C36 0.077(3) 0.066(3) 0.108(4) -0.033(3) 0.012(3) -0.001(2) C37 0.064(3) 0.103(4) 0.064(3) -0.024(3) 0.006(2) -0.008(3) C38 0.068(3) 0.087(3) 0.085(3) -0.017(3) 0.021(2) -0.020(2) C39 0.068(3) 0.066(2) 0.061(3) -0.012(2) 0.017(2) -0.010(2) C40 0.053(2) 0.0499(18) 0.0420(18) -0.0069(15) -0.0056(15) -0.0202(16) C41 0.0440(19) 0.092(3) 0.069(3) -0.038(2) -0.0048(18) -0.005(2) C42 0.081(3) 0.092(4) 0.079(3) -0.036(3) -0.014(3) 0.019(3) C43 0.093(5) 0.150(7) 0.125(6) -0.086(5) -0.023(4) 0.040(5) C44 0.055(3) 0.256(13) 0.189(9) -0.149(10) 0.014(4) -0.005(5) C45 0.086(4) 0.235(11) 0.159(7) -0.124(8) 0.054(5) -0.075(6) C46 0.067(3) 0.153(6) 0.109(4) -0.077(4) 0.027(3) -0.049(3) C47 0.188(8) 0.077(4) 0.103(5) -0.018(4) 0.015(5) 0.000(5) C48 0.156(7) 0.143(6) 0.141(6) -0.072(5) 0.061(5) -0.097(6) C49 0.0522(19) 0.057(2) 0.047(2) -0.0166(17) -0.0043(15) -0.0102(16) C50 0.054(2) 0.072(2) 0.051(2) -0.0287(19) 0.0080(16) -0.0266(18) C51 0.077(3) 0.077(3) 0.069(3) -0.028(2) 0.005(2) -0.032(2) C52 0.102(4) 0.084(3) 0.107(4) -0.039(3) 0.019(3) -0.048(3) C53 0.091(4) 0.126(5) 0.116(5) -0.058(4) 0.018(3) -0.063(4) C54 0.066(3) 0.150(6) 0.086(4) -0.056(4) 0.003(2) -0.048(3) C55 0.069(3) 0.103(4) 0.060(2) -0.036(3) 0.001(2) -0.029(3) C56 0.094(4) 0.086(4) 0.091(4) -0.014(3) -0.008(3) -0.017(3) C57 0.087(4) 0.110(4) 0.088(4) -0.032(3) -0.016(3) -0.003(3) C58 0.0485(18) 0.054(2) 0.054(2) -0.0195(17) 0.0007(16) -0.0107(15) C59 0.068(2) 0.066(2) 0.052(2) -0.0009(19) -0.0172(18) -0.027(2) C60 0.074(3) 0.068(3) 0.079(3) -0.003(2) -0.016(2) -0.016(2) C61 0.088(4) 0.087(4) 0.127(5) -0.002(4) -0.052(4) -0.016(3) C62 0.144(6) 0.120(5) 0.077(4) 0.006(4) -0.052(4) -0.058(5) C63 0.138(6) 0.124(5) 0.062(3) -0.019(3) -0.025(3) -0.055(5) C64 0.091(3) 0.090(3) 0.055(2) -0.014(2) -0.008(2) -0.035(3) C65 0.088(4) 0.107(5) 0.149(7) -0.045(5) -0.020(4) 0.001(3) C66 0.096(4) 0.129(5) 0.093(4) -0.046(4) 0.010(3) -0.025(4) C67 0.065(2) 0.057(2) 0.0410(18) -0.0088(16) -0.0057(16) -0.0219(18) C68 0.052(2) 0.069(2) 0.072(3) -0.022(2) 0.0021(19) -0.0113(18) C69 0.073(3) 0.112(4) 0.078(3) -0.042(3) 0.015(2) -0.023(3) C70 0.092(4) 0.162(7) 0.116(5) -0.070(5) 0.044(4) -0.022(5) C71 0.065(3) 0.121(5) 0.174(8) -0.051(5) 0.033(4) 0.005(3) C72 0.056(3) 0.091(4) 0.150(6) -0.020(4) -0.008(3) 0.005(3) C73 0.069(3) 0.078(3) 0.092(4) -0.022(3) -0.009(3) -0.006(2) C74 0.131(6) 0.132(6) 0.080(4) -0.021(4) -0.031(4) 0.028(5) C75 0.116(5) 0.177(7) 0.078(4) -0.050(4) 0.000(4) -0.031(5) C76 0.223(16) 0.190(12) 0.192(15) -0.002(11) -0.027(12) -0.090(11) C77 0.266(19) 0.148(10) 0.183(13) -0.033(9) 0.031(12) -0.096(11) C78 0.226(19) 0.31(2) 0.218(19) -0.053(16) -0.091(18) 0.024(18) C79 0.121(11) 0.56(5) 0.28(3) -0.13(3) -0.012(15) 0.030(19) C80 0.212(19) 0.34(2) 0.202(18) -0.063(19) 0.035(15) -0.073(17) C81 0.27(2) 0.207(14) 0.160(13) 0.025(10) -0.042(15) -0.076(15) C82 0.165(7) 0.152(7) 0.120(6) -0.011(5) -0.054(5) -0.088(6) C83 0.105(5) 0.092(4) 0.128(6) -0.025(4) -0.007(4) -0.045(4) C84 0.110(5) 0.101(4) 0.108(5) -0.018(4) -0.003(4) -0.034(4) C85 0.107(5) 0.104(4) 0.101(5) -0.019(4) -0.026(4) -0.030(4) C86 0.133(6) 0.144(6) 0.137(7) 0.002(5) -0.042(5) -0.077(5) C87 0.199(10) 0.180(9) 0.128(7) 0.024(6) -0.048(7) -0.110(8) F1 0.0654(15) 0.0957(19) 0.0822(18) -0.0164(15) -0.0223(13) -0.0086(14) F2 0.101(2) 0.179(4) 0.096(2) -0.004(2) -0.054(2) -0.041(2) F3 0.199(4) 0.153(3) 0.085(2) -0.071(2) 0.020(2) -0.090(3) F4 0.107(2) 0.115(2) 0.102(2) -0.064(2) 0.0058(19) -0.019(2) N1 0.0532(16) 0.0571(17) 0.0425(16) -0.0080(14) -0.0041(12) -0.0193(14) N2 0.0621(19) 0.071(2) 0.0510(18) -0.0220(16) -0.0075(14) -0.0152(16) N3 0.129(4) 0.130(4) 0.055(2) -0.011(3) -0.020(3) -0.075(4) N4 0.0461(16) 0.0609(18) 0.0520(17) -0.0189(15) -0.0004(13) -0.0051(14) N5 0.0653(19) 0.0638(19) 0.0604(19) -0.0223(16) 0.0009(15) -0.0309(16) N6 0.0638(19) 0.074(2) 0.0474(18) -0.0100(16) -0.0142(15) -0.0174(16) N7 0.0505(17) 0.0618(19) 0.065(2) -0.0230(17) -0.0006(15) -0.0015(15) P1 0.0478(4) 0.0492(5) 0.0402(4) -0.0117(4) -0.0047(3) -0.0111(4) P2 0.0464(4) 0.0488(4) 0.0471(5) -0.0119(4) -0.0071(4) -0.0118(4) Ru1 0.04551(14) 0.04802(15) 0.04114(14) -0.01362(11) -0.00300(10) -0.01204(10) Se1 0.0659(2) 0.0492(2) 0.0452(2) -0.00877(16) -0.00502(17) -0.01821(17) _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 C1 C2 1.469(4) . ? C1 P1 1.728(4) . ? C1 P2 1.753(3) . ? C2 N1 1.287(5) . ? C2 Ru1 2.177(3) . ? C3 N1 1.395(5) . ? C3 C8 1.412(6) . ? C3 C4 1.414(6) . ? C4 C5 1.412(6) . ? C4 C9 1.491(7) . ? C5 C6 1.385(9) . ? C5 H5 0.9300 . ? C6 C7 1.363(9) . ? C6 H6 0.9300 . ? C7 C8 1.395(7) . ? C7 H7 0.9300 . ? C8 C10 1.507(7) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 N2 1.327(5) . ? C11 C15 1.408(6) . ? C11 C12 1.415(6) . ? C12 F4 1.342(6) . ? C12 C13 1.375(7) . ? C13 N3 1.306(8) . ? C13 F3 1.348(7) . ? C14 N3 1.295(8) . ? C14 F2 1.362(7) . ? C14 C15 1.369(6) . ? C15 F1 1.333(5) . ? C16 C17 1.372(6) . ? C16 C21 1.393(7) . ? C16 P2 1.831(4) . ? C17 C18 1.404(7) . ? C17 H17 0.9300 . ? C18 C19 1.357(10) . ? C18 H18 0.9300 . ? C19 C20 1.362(10) . ? C19 H19 0.9300 . ? C20 C21 1.378(7) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C22 C27 1.372(6) . ? C22 C23 1.392(6) . ? C22 P2 1.809(4) . ? C23 C24 1.369(7) . ? C23 H23 0.9300 . ? C24 C25 1.367(10) . ? C24 H24 0.9300 . ? C25 C26 1.378(10) . ? C25 H25 0.9300 . ? C26 C27 1.391(7) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 C29 1.380(5) . ? C28 C33 1.389(5) . ? C28 P1 1.822(3) . ? C29 C30 1.387(6) . ? C29 H29 0.9300 . ? C30 C31 1.395(7) . ? C30 H30 0.9300 . ? C31 C32 1.360(7) . ? C31 H31 0.9300 . ? C32 C33 1.395(5) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 C35 1.369(6) . ? C34 C39 1.381(6) . ? C34 P1 1.826(4) . ? C35 C36 1.394(7) . ? C35 H35 0.9300 . ? C36 C37 1.342(8) . ? C36 H36 0.9300 . ? C37 C38 1.362(7) . ? C37 H37 0.9300 . ? C38 C39 1.390(6) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? C40 N4 1.153(5) . ? C40 Ru1 1.995(4) . ? C41 N4 1.382(5) . ? C41 C42 1.394(7) . ? C41 C46 1.394(8) . ? C42 C43 1.399(9) . ? C42 C47 1.501(10) . ? C43 C44 1.362(14) . ? C43 H43 0.9300 . ? C44 C45 1.342(13) . ? C44 H44 0.9300 . ? C45 C46 1.380(9) . ? C45 H45 0.9300 . ? C46 C48 1.510(10) . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C47 H84B 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 N5 1.149(5) . ? C49 Ru1 2.017(4) . ? C50 C51 1.383(7) . ? C50 N5 1.394(5) . ? C50 C55 1.403(6) . ? C51 C52 1.396(6) . ? C51 C56 1.488(7) . ? C52 C53 1.359(9) . ? C52 H52 0.9300 . ? C53 C54 1.368(9) . ? C53 H53 0.9300 . ? C54 C55 1.387(7) . ? C54 H54 0.9300 . ? C55 C57 1.498(8) . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 N6 1.167(5) . ? C58 Ru1 1.941(4) . ? C59 C60 1.370(6) . ? C59 N6 1.397(5) . ? C59 C64 1.399(7) . ? C60 C61 1.409(7) . ? C60 C65 1.496(8) . ? C61 C62 1.359(10) . ? C61 H61 0.9300 . ? C62 C63 1.342(10) . ? C62 H62 0.9300 . ? C63 C64 1.375(7) . ? C63 H63 0.9300 . ? C64 C66 1.496(8) . ? C65 H65A 0.9600 . ? C65 H65B 0.9600 . ? C65 H65C 0.9600 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? C67 N7 1.158(5) . ? C67 Ru1 1.994(4) . ? C68 C69 1.387(7) . ? C68 N7 1.391(5) . ? C68 C73 1.401(7) . ? C69 C70 1.384(8) . ? C69 C75 1.496(8) . ? C70 C71 1.383(10) . ? C70 H70 0.9300 . ? C71 C72 1.341(10) . ? C71 H71 0.9300 . ? C72 C73 1.383(7) . ? C72 H72 0.9300 . ? C73 C74 1.495(8) . ? C74 H74A 0.9600 . ? C74 H74B 0.9600 . ? C74 H74C 0.9600 . ? C75 H75A 0.9600 . ? C75 H75B 0.9600 . ? C75 H75C 0.9600 . ? C76 C77 1.342(16) . ? C76 C81 1.343(19) . ? C76 H76 0.9300 . ? C77 C78 1.305(18) . ? C77 H77 0.9300 . ? C78 C79 1.31(3) . ? C78 H78 0.9300 . ? C79 C80 1.38(2) . ? C79 H79 0.9300 . ? C80 C81 1.338(19) . ? C80 H80 0.9300 . ? C81 H81 0.9300 . ? C82 C83 1.314(10) . ? C82 C87 1.391(11) . ? C82 H82 0.9300 . ? C83 C84 1.351(9) . ? C83 H83 0.9300 . ? C84 C85 1.348(9) . ? C84 H84 0.9300 . ? C85 C86 1.342(10) . ? C85 H85 0.9300 . ? C86 C87 1.370(10) . ? C86 H86 0.9300 . ? C87 H87 0.9300 . ? N2 P2 1.594(3) . ? P1 Se1 2.1795(9) . ? Ru1 Se1 2.5504(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 P1 121.9(2) . . ? C2 C1 P2 117.8(3) . . ? P1 C1 P2 120.30(19) . . ? N1 C2 C1 113.4(3) . . ? N1 C2 Ru1 127.5(2) . . ? C1 C2 Ru1 119.1(2) . . ? N1 C3 C8 119.8(4) . . ? N1 C3 C4 119.6(4) . . ? C8 C3 C4 120.1(4) . . ? C5 C4 C3 118.5(5) . . ? C5 C4 C9 119.8(5) . . ? C3 C4 C9 121.7(4) . . ? C6 C5 C4 120.2(5) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C7 C6 C5 121.0(5) . . ? C7 C6 H6 119.5 . . ? C5 C6 H6 119.5 . . ? C6 C7 C8 121.2(6) . . ? C6 C7 H7 119.4 . . ? C8 C7 H7 119.4 . . ? C7 C8 C3 118.8(5) . . ? C7 C8 C10 120.6(5) . . ? C3 C8 C10 120.5(4) . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N2 C11 C15 128.8(4) . . ? N2 C11 C12 119.0(4) . . ? C15 C11 C12 112.0(4) . . ? F4 C12 C13 119.8(5) . . ? F4 C12 C11 118.9(4) . . ? C13 C12 C11 121.3(5) . . ? N3 C13 F3 117.3(5) . . ? N3 C13 C12 125.1(5) . . ? F3 C13 C12 117.5(6) . . ? N3 C14 F2 115.8(4) . . ? N3 C14 C15 127.3(5) . . ? F2 C14 C15 116.9(6) . . ? F1 C15 C14 119.1(4) . . ? F1 C15 C11 120.7(3) . . ? C14 C15 C11 120.1(5) . . ? C17 C16 C21 118.7(4) . . ? C17 C16 P2 118.6(4) . . ? C21 C16 P2 122.7(4) . . ? C16 C17 C18 119.5(6) . . ? C16 C17 H17 120.3 . . ? C18 C17 H17 120.3 . . ? C19 C18 C17 121.5(6) . . ? C19 C18 H18 119.3 . . ? C17 C18 H18 119.3 . . ? C18 C19 C20 118.8(5) . . ? C18 C19 H19 120.6 . . ? C20 C19 H19 120.6 . . ? C19 C20 C21 121.3(6) . . ? C19 C20 H20 119.3 . . ? C21 C20 H20 119.3 . . ? C20 C21 C16 120.3(6) . . ? C20 C21 H21 119.9 . . ? C16 C21 H21 119.9 . . ? C27 C22 C23 119.4(4) . . ? C27 C22 P2 120.8(3) . . ? C23 C22 P2 119.6(4) . . ? C24 C23 C22 121.0(6) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C25 C24 C23 119.5(6) . . ? C25 C24 H24 120.3 . . ? C23 C24 H24 120.3 . . ? C24 C25 C26 120.5(6) . . ? C24 C25 H25 119.8 . . ? C26 C25 H25 119.8 . . ? C25 C26 C27 120.2(6) . . ? C25 C26 H26 119.9 . . ? C27 C26 H26 119.9 . . ? C22 C27 C26 119.4(5) . . ? C22 C27 H27 120.3 . . ? C26 C27 H27 120.3 . . ? C29 C28 C33 119.2(3) . . ? C29 C28 P1 118.6(3) . . ? C33 C28 P1 122.2(3) . . ? C28 C29 C30 121.0(4) . . ? C28 C29 H29 119.5 . . ? C30 C29 H29 119.5 . . ? C29 C30 C31 119.1(4) . . ? C29 C30 H30 120.4 . . ? C31 C30 H30 120.4 . . ? C32 C31 C30 120.4(4) . . ? C32 C31 H31 119.8 . . ? C30 C31 H31 119.8 . . ? C31 C32 C33 120.4(4) . . ? C31 C32 H32 119.8 . . ? C33 C32 H32 119.8 . . ? C28 C33 C32 120.0(4) . . ? C28 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C35 C34 C39 118.5(4) . . ? C35 C34 P1 121.2(3) . . ? C39 C34 P1 120.3(3) . . ? C34 C35 C36 120.4(5) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.8 . . ? C37 C36 C35 120.4(5) . . ? C37 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C36 C37 C38 120.5(5) . . ? C36 C37 H37 119.8 . . ? C38 C37 H37 119.8 . . ? C37 C38 C39 119.7(5) . . ? C37 C38 H38 120.1 . . ? C39 C38 H38 120.1 . . ? C34 C39 C38 120.5(4) . . ? C34 C39 H39 119.8 . . ? C38 C39 H39 119.8 . . ? N4 C40 Ru1 176.9(3) . . ? N4 C41 C42 119.2(5) . . ? N4 C41 C46 116.8(5) . . ? C42 C41 C46 123.9(5) . . ? C41 C42 C43 115.6(7) . . ? C41 C42 C47 121.0(5) . . ? C43 C42 C47 123.4(6) . . ? C44 C43 C42 121.3(8) . . ? C44 C43 H43 119.3 . . ? C42 C43 H43 119.3 . . ? C45 C44 C43 120.8(7) . . ? C45 C44 H44 119.6 . . ? C43 C44 H44 119.6 . . ? C44 C45 C46 122.4(8) . . ? C44 C45 H45 118.8 . . ? C46 C45 H45 118.8 . . ? C45 C46 C41 115.9(7) . . ? C45 C46 C48 122.8(7) . . ? C41 C46 C48 121.3(5) . . ? C42 C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C42 C47 H84B 109.5 . . ? H47B C47 H84B 109.5 . . ? H47C C47 H84B 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? N5 C49 Ru1 178.0(4) . . ? C51 C50 N5 119.1(4) . . ? C51 C50 C55 123.7(4) . . ? N5 C50 C55 117.2(4) . . ? C50 C51 C52 116.3(5) . . ? C50 C51 C56 121.7(4) . . ? C52 C51 C56 122.0(5) . . ? C53 C52 C51 121.3(6) . . ? C53 C52 H52 119.3 . . ? C51 C52 H52 119.3 . . ? C52 C53 C54 121.3(5) . . ? C52 C53 H53 119.4 . . ? C54 C53 H53 119.4 . . ? C53 C54 C55 120.6(5) . . ? C53 C54 H54 119.7 . . ? C55 C54 H54 119.7 . . ? C54 C55 C50 116.7(5) . . ? C54 C55 C57 122.4(5) . . ? C50 C55 C57 120.9(4) . . ? C51 C56 H56A 109.5 . . ? C51 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C51 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? N6 C58 Ru1 165.3(3) . . ? C60 C59 N6 119.0(4) . . ? C60 C59 C64 123.9(4) . . ? N6 C59 C64 117.0(4) . . ? C59 C60 C61 115.5(5) . . ? C59 C60 C65 121.3(5) . . ? C61 C60 C65 123.3(5) . . ? C62 C61 C60 121.4(6) . . ? C62 C61 H61 119.3 . . ? C60 C61 H61 119.3 . . ? C63 C62 C61 121.0(5) . . ? C63 C62 H62 119.5 . . ? C61 C62 H62 119.5 . . ? C62 C63 C64 121.4(6) . . ? C62 C63 H63 119.3 . . ? C64 C63 H63 119.3 . . ? C63 C64 C59 116.8(5) . . ? C63 C64 C66 122.2(6) . . ? C59 C64 C66 120.9(4) . . ? C60 C65 H65A 109.5 . . ? C60 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C60 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? N7 C67 Ru1 177.9(3) . . ? C69 C68 N7 119.5(4) . . ? C69 C68 C73 122.6(5) . . ? N7 C68 C73 117.9(4) . . ? C70 C69 C68 117.2(6) . . ? C70 C69 C75 122.7(6) . . ? C68 C69 C75 120.2(5) . . ? C71 C70 C69 121.0(6) . . ? C71 C70 H70 119.5 . . ? C69 C70 H70 119.5 . . ? C72 C71 C70 120.2(6) . . ? C72 C71 H71 119.9 . . ? C70 C71 H71 119.9 . . ? C71 C72 C73 122.2(6) . . ? C71 C72 H72 118.9 . . ? C73 C72 H72 118.9 . . ? C72 C73 C68 116.8(6) . . ? C72 C73 C74 122.7(6) . . ? C68 C73 C74 120.5(5) . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C69 C75 H75A 109.5 . . ? C69 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C69 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C77 C76 C81 121.3(16) . . ? C77 C76 H76 119.3 . . ? C81 C76 H76 119.3 . . ? C78 C77 C76 118.8(17) . . ? C78 C77 H77 120.6 . . ? C76 C77 H77 120.6 . . ? C77 C78 C79 121(2) . . ? C77 C78 H78 119.3 . . ? C79 C78 H78 119.3 . . ? C78 C79 C80 122(2) . . ? C78 C79 H79 119.2 . . ? C80 C79 H79 119.2 . . ? C81 C80 C79 117(2) . . ? C81 C80 H80 121.7 . . ? C79 C80 H80 121.7 . . ? C80 C81 C76 120.3(17) . . ? C80 C81 H81 119.9 . . ? C76 C81 H81 119.9 . . ? C83 C82 C87 119.7(7) . . ? C83 C82 H82 120.2 . . ? C87 C82 H82 120.2 . . ? C82 C83 C84 120.6(6) . . ? C82 C83 H83 119.7 . . ? C84 C83 H83 119.7 . . ? C85 C84 C83 120.6(7) . . ? C85 C84 H84 119.7 . . ? C83 C84 H84 119.7 . . ? C86 C85 C84 120.5(6) . . ? C86 C85 H85 119.8 . . ? C84 C85 H85 119.8 . . ? C85 C86 C87 119.0(7) . . ? C85 C86 H86 120.5 . . ? C87 C86 H86 120.5 . . ? C86 C87 C82 119.5(8) . . ? C86 C87 H87 120.2 . . ? C82 C87 H87 120.2 . . ? C2 N1 C3 127.0(3) . . ? C11 N2 P2 142.0(3) . . ? C14 N3 C13 114.1(4) . . ? C40 N4 C41 167.9(4) . . ? C49 N5 C50 175.3(4) . . ? C58 N6 C59 174.0(4) . . ? C67 N7 C68 175.1(4) . . ? C1 P1 C28 115.03(16) . . ? C1 P1 C34 116.33(17) . . ? C28 P1 C34 105.07(17) . . ? C1 P1 Se1 106.73(11) . . ? C28 P1 Se1 104.65(12) . . ? C34 P1 Se1 108.30(12) . . ? N2 P2 C1 107.37(18) . . ? N2 P2 C22 114.94(18) . . ? C1 P2 C22 112.21(18) . . ? N2 P2 C16 104.14(19) . . ? C1 P2 C16 113.92(16) . . ? C22 P2 C16 104.14(19) . . ? C58 Ru1 C67 93.65(15) . . ? C58 Ru1 C40 89.35(14) . . ? C67 Ru1 C40 174.84(13) . . ? C58 Ru1 C49 86.41(15) . . ? C67 Ru1 C49 93.01(15) . . ? C40 Ru1 C49 91.37(14) . . ? C58 Ru1 C2 99.90(14) . . ? C67 Ru1 C2 87.30(14) . . ? C40 Ru1 C2 88.05(13) . . ? C49 Ru1 C2 173.65(14) . . ? C58 Ru1 Se1 171.91(11) . . ? C67 Ru1 Se1 87.80(10) . . ? C40 Ru1 Se1 89.81(10) . . ? C49 Ru1 Se1 85.56(10) . . ? C2 Ru1 Se1 88.11(9) . . ? P1 Se1 Ru1 94.02(3) . . ? 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 P1 C1 C2 N1 -175.2(3) . . . . ? P2 C1 C2 N1 5.3(4) . . . . ? P1 C1 C2 Ru1 2.7(4) . . . . ? P2 C1 C2 Ru1 -176.80(16) . . . . ? N1 C3 C4 C5 175.3(4) . . . . ? C8 C3 C4 C5 3.9(6) . . . . ? N1 C3 C4 C9 -5.0(6) . . . . ? C8 C3 C4 C9 -176.5(4) . . . . ? C3 C4 C5 C6 0.0(7) . . . . ? C9 C4 C5 C6 -179.7(5) . . . . ? C4 C5 C6 C7 -2.0(9) . . . . ? C5 C6 C7 C8 0.1(10) . . . . ? C6 C7 C8 C3 3.8(9) . . . . ? C6 C7 C8 C10 -173.2(6) . . . . ? N1 C3 C8 C7 -177.1(4) . . . . ? C4 C3 C8 C7 -5.7(7) . . . . ? N1 C3 C8 C10 -0.2(6) . . . . ? C4 C3 C8 C10 171.2(4) . . . . ? N2 C11 C12 F4 -3.9(6) . . . . ? C15 C11 C12 F4 180.0(4) . . . . ? N2 C11 C12 C13 175.6(4) . . . . ? C15 C11 C12 C13 -0.5(6) . . . . ? F4 C12 C13 N3 -179.2(5) . . . . ? C11 C12 C13 N3 1.3(8) . . . . ? F4 C12 C13 F3 -0.6(7) . . . . ? C11 C12 C13 F3 179.9(4) . . . . ? N3 C14 C15 F1 -176.1(5) . . . . ? F2 C14 C15 F1 1.0(7) . . . . ? N3 C14 C15 C11 0.9(8) . . . . ? F2 C14 C15 C11 178.0(4) . . . . ? N2 C11 C15 F1 0.8(7) . . . . ? C12 C11 C15 F1 176.5(4) . . . . ? N2 C11 C15 C14 -176.1(4) . . . . ? C12 C11 C15 C14 -0.5(6) . . . . ? C21 C16 C17 C18 0.8(6) . . . . ? P2 C16 C17 C18 179.4(4) . . . . ? C16 C17 C18 C19 -0.9(8) . . . . ? C17 C18 C19 C20 -0.1(9) . . . . ? C18 C19 C20 C21 1.2(8) . . . . ? C19 C20 C21 C16 -1.3(7) . . . . ? C17 C16 C21 C20 0.3(6) . . . . ? P2 C16 C21 C20 -178.3(3) . . . . ? C27 C22 C23 C24 0.7(8) . . . . ? P2 C22 C23 C24 176.2(5) . . . . ? C22 C23 C24 C25 -0.3(10) . . . . ? C23 C24 C25 C26 -0.7(12) . . . . ? C24 C25 C26 C27 1.4(11) . . . . ? C23 C22 C27 C26 0.0(7) . . . . ? P2 C22 C27 C26 -175.5(4) . . . . ? C25 C26 C27 C22 -1.0(9) . . . . ? C33 C28 C29 C30 -0.7(6) . . . . ? P1 C28 C29 C30 -178.2(3) . . . . ? C28 C29 C30 C31 0.3(7) . . . . ? C29 C30 C31 C32 -0.1(7) . . . . ? C30 C31 C32 C33 0.4(7) . . . . ? C29 C28 C33 C32 1.1(6) . . . . ? P1 C28 C33 C32 178.4(3) . . . . ? C31 C32 C33 C28 -0.9(6) . . . . ? C39 C34 C35 C36 -0.1(7) . . . . ? P1 C34 C35 C36 179.5(4) . . . . ? C34 C35 C36 C37 -1.1(8) . . . . ? C35 C36 C37 C38 1.4(9) . . . . ? C36 C37 C38 C39 -0.4(8) . . . . ? C35 C34 C39 C38 1.0(7) . . . . ? P1 C34 C39 C38 -178.6(4) . . . . ? C37 C38 C39 C34 -0.8(8) . . . . ? N4 C41 C42 C43 179.2(4) . . . . ? C46 C41 C42 C43 -1.6(8) . . . . ? N4 C41 C42 C47 -1.7(8) . . . . ? C46 C41 C42 C47 177.6(6) . . . . ? C41 C42 C43 C44 0.3(10) . . . . ? C47 C42 C43 C44 -178.8(8) . . . . ? C42 C43 C44 C45 0.7(13) . . . . ? C43 C44 C45 C46 -0.4(14) . . . . ? C44 C45 C46 C41 -0.8(11) . . . . ? C44 C45 C46 C48 177.7(8) . . . . ? N4 C41 C46 C45 -178.9(5) . . . . ? C42 C41 C46 C45 1.8(8) . . . . ? N4 C41 C46 C48 2.5(8) . . . . ? C42 C41 C46 C48 -176.7(6) . . . . ? N5 C50 C51 C52 -178.7(4) . . . . ? C55 C50 C51 C52 0.7(7) . . . . ? N5 C50 C51 C56 2.2(7) . . . . ? C55 C50 C51 C56 -178.3(4) . . . . ? C50 C51 C52 C53 0.3(8) . . . . ? C56 C51 C52 C53 179.4(5) . . . . ? C51 C52 C53 C54 -1.5(9) . . . . ? C52 C53 C54 C55 1.5(9) . . . . ? C53 C54 C55 C50 -0.5(8) . . . . ? C53 C54 C55 C57 179.1(5) . . . . ? C51 C50 C55 C54 -0.6(7) . . . . ? N5 C50 C55 C54 178.8(4) . . . . ? C51 C50 C55 C57 179.7(5) . . . . ? N5 C50 C55 C57 -0.8(6) . . . . ? N6 C59 C60 C61 -178.2(4) . . . . ? C64 C59 C60 C61 -0.2(7) . . . . ? N6 C59 C60 C65 2.4(7) . . . . ? C64 C59 C60 C65 -179.6(5) . . . . ? C59 C60 C61 C62 1.3(8) . . . . ? C65 C60 C61 C62 -179.3(6) . . . . ? C60 C61 C62 C63 -1.3(10) . . . . ? C61 C62 C63 C64 0.0(11) . . . . ? C62 C63 C64 C59 1.0(9) . . . . ? C62 C63 C64 C66 179.5(6) . . . . ? C60 C59 C64 C63 -0.9(7) . . . . ? N6 C59 C64 C63 177.1(5) . . . . ? C60 C59 C64 C66 -179.4(5) . . . . ? N6 C59 C64 C66 -1.4(7) . . . . ? N7 C68 C69 C70 -178.8(5) . . . . ? C73 C68 C69 C70 1.5(9) . . . . ? N7 C68 C69 C75 -0.1(8) . . . . ? C73 C68 C69 C75 -179.8(6) . . . . ? C68 C69 C70 C71 -0.7(11) . . . . ? C75 C69 C70 C71 -179.4(7) . . . . ? C69 C70 C71 C72 -0.9(12) . . . . ? C70 C71 C72 C73 1.7(12) . . . . ? C71 C72 C73 C68 -1.0(10) . . . . ? C71 C72 C73 C74 -180.0(7) . . . . ? C69 C68 C73 C72 -0.7(8) . . . . ? N7 C68 C73 C72 179.6(5) . . . . ? C69 C68 C73 C74 178.3(6) . . . . ? N7 C68 C73 C74 -1.4(8) . . . . ? C81 C76 C77 C78 3(3) . . . . ? C76 C77 C78 C79 -3(3) . . . . ? C77 C78 C79 C80 2(5) . . . . ? C78 C79 C80 C81 -2(4) . . . . ? C79 C80 C81 C76 3(4) . . . . ? C77 C76 C81 C80 -3(3) . . . . ? C87 C82 C83 C84 -0.4(14) . . . . ? C82 C83 C84 C85 -1.7(12) . . . . ? C83 C84 C85 C86 2.0(12) . . . . ? C84 C85 C86 C87 -0.2(14) . . . . ? C85 C86 C87 C82 -1.8(16) . . . . ? C83 C82 C87 C86 2.1(17) . . . . ? C1 C2 N1 C3 -171.3(4) . . . . ? Ru1 C2 N1 C3 11.1(6) . . . . ? C8 C3 N1 C2 -108.5(5) . . . . ? C4 C3 N1 C2 80.1(5) . . . . ? C15 C11 N2 P2 -25.2(8) . . . . ? C12 C11 N2 P2 159.4(4) . . . . ? F2 C14 N3 C13 -177.3(5) . . . . ? C15 C14 N3 C13 -0.2(8) . . . . ? F3 C13 N3 C14 -179.5(5) . . . . ? C12 C13 N3 C14 -0.9(8) . . . . ? Ru1 C40 N4 C41 65(7) . . . . ? C42 C41 N4 C40 170.5(16) . . . . ? C46 C41 N4 C40 -8.8(19) . . . . ? Ru1 C49 N5 C50 78(12) . . . . ? C51 C50 N5 C49 155(5) . . . . ? C55 C50 N5 C49 -24(5) . . . . ? Ru1 C58 N6 C59 -12(5) . . . . ? C60 C59 N6 C58 85(4) . . . . ? C64 C59 N6 C58 -94(4) . . . . ? Ru1 C67 N7 C68 -44(12) . . . . ? C69 C68 N7 C67 -156(5) . . . . ? C73 C68 N7 C67 23(5) . . . . ? C2 C1 P1 C28 137.1(3) . . . . ? P2 C1 P1 C28 -43.5(3) . . . . ? C2 C1 P1 C34 -99.5(3) . . . . ? P2 C1 P1 C34 80.0(2) . . . . ? C2 C1 P1 Se1 21.5(3) . . . . ? P2 C1 P1 Se1 -159.07(17) . . . . ? C29 C28 P1 C1 -66.2(4) . . . . ? C33 C28 P1 C1 116.4(3) . . . . ? C29 C28 P1 C34 164.5(3) . . . . ? C33 C28 P1 C34 -12.8(4) . . . . ? C29 C28 P1 Se1 50.5(3) . . . . ? C33 C28 P1 Se1 -126.8(3) . . . . ? C35 C34 P1 C1 -27.3(4) . . . . ? C39 C34 P1 C1 152.3(3) . . . . ? C35 C34 P1 C28 101.2(4) . . . . ? C39 C34 P1 C28 -79.2(4) . . . . ? C35 C34 P1 Se1 -147.4(3) . . . . ? C39 C34 P1 Se1 32.2(4) . . . . ? C11 N2 P2 C1 126.0(5) . . . . ? C11 N2 P2 C22 0.4(6) . . . . ? C11 N2 P2 C16 -112.9(5) . . . . ? C2 C1 P2 N2 164.5(3) . . . . ? P1 C1 P2 N2 -14.9(3) . . . . ? C2 C1 P2 C22 -68.2(3) . . . . ? P1 C1 P2 C22 112.3(2) . . . . ? C2 C1 P2 C16 49.8(3) . . . . ? P1 C1 P2 C16 -129.7(2) . . . . ? C27 C22 P2 N2 109.6(4) . . . . ? C23 C22 P2 N2 -65.9(4) . . . . ? C27 C22 P2 C1 -13.5(4) . . . . ? C23 C22 P2 C1 171.0(3) . . . . ? C27 C22 P2 C16 -137.2(3) . . . . ? C23 C22 P2 C16 47.4(4) . . . . ? C17 C16 P2 N2 -29.7(4) . . . . ? C21 C16 P2 N2 148.9(3) . . . . ? C17 C16 P2 C1 86.9(3) . . . . ? C21 C16 P2 C1 -94.5(3) . . . . ? C17 C16 P2 C22 -150.5(3) . . . . ? C21 C16 P2 C22 28.1(4) . . . . ? N6 C58 Ru1 C67 110.5(13) . . . . ? N6 C58 Ru1 C40 -73.7(13) . . . . ? N6 C58 Ru1 C49 17.7(13) . . . . ? N6 C58 Ru1 C2 -161.6(13) . . . . ? N6 C58 Ru1 Se1 10(2) . . . . ? N7 C67 Ru1 C58 -164(9) . . . . ? N7 C67 Ru1 C40 71(9) . . . . ? N7 C67 Ru1 C49 -77(9) . . . . ? N7 C67 Ru1 C2 96(9) . . . . ? N7 C67 Ru1 Se1 8(9) . . . . ? N4 C40 Ru1 C58 57(6) . . . . ? N4 C40 Ru1 C67 -178(100) . . . . ? N4 C40 Ru1 C49 -30(6) . . . . ? N4 C40 Ru1 C2 157(6) . . . . ? N4 C40 Ru1 Se1 -115(6) . . . . ? N5 C49 Ru1 C58 -91(10) . . . . ? N5 C49 Ru1 C67 176(100) . . . . ? N5 C49 Ru1 C40 -1(10) . . . . ? N5 C49 Ru1 C2 83(10) . . . . ? N5 C49 Ru1 Se1 88(10) . . . . ? N1 C2 Ru1 C58 -24.4(3) . . . . ? C1 C2 Ru1 C58 158.1(3) . . . . ? N1 C2 Ru1 C67 68.9(3) . . . . ? C1 C2 Ru1 C67 -108.7(3) . . . . ? N1 C2 Ru1 C40 -113.4(3) . . . . ? C1 C2 Ru1 C40 69.1(3) . . . . ? N1 C2 Ru1 C49 161.8(11) . . . . ? C1 C2 Ru1 C49 -15.7(14) . . . . ? N1 C2 Ru1 Se1 156.8(3) . . . . ? C1 C2 Ru1 Se1 -20.8(2) . . . . ? C1 P1 Se1 Ru1 -29.06(12) . . . . ? C28 P1 Se1 Ru1 -151.42(13) . . . . ? C34 P1 Se1 Ru1 96.89(13) . . . . ? C58 Ru1 Se1 P1 -146.8(8) . . . . ? C67 Ru1 Se1 P1 112.62(10) . . . . ? C40 Ru1 Se1 P1 -62.80(9) . . . . ? C49 Ru1 Se1 P1 -154.19(11) . . . . ? C2 Ru1 Se1 P1 25.25(9) . . . . ? _diffrn_measured_fraction_theta_max 0.905 _diffrn_reflns_theta_full 73.90 _diffrn_measured_fraction_theta_full 0.905 _refine_diff_density_max 0.485 _refine_diff_density_min -0.703 _refine_diff_density_rms 0.062 #===END