# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Dominique Lorcy' 'Frederic Barriere' 'Thierry Roisnel' 'Antoine Vacher' _publ_contact_author_name 'Dominique Lorcy' _publ_contact_author_email DOMINIQUE.LORCY@UNIV-RENNES1.FR _publ_section_title ; Electronic communication between metal-organic electrophores in an organometallic ruthenium-acetylide-tetrathiafulvalene complex ; _publ_requested_category FM # Attachment 'Complex5.cif' #\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2008-12-08 at 16:52:42 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.4 # Request file : c:\progs\wingx\files\archive.dat # CIF files read : test struct data_complex_5 _database_code_depnum_ccdc_archive 'CCDC 742311' _audit_creation_date 2008-12-08T16:52:42-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C63 H58 Cl P4 Ru S4, C F3 O3 S, 2(C H2 Cl2)' _chemical_formula_sum 'C66 H62 Cl5 F3 O3 P4 Ru S5' _chemical_formula_weight 1522.66 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _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 19.7287(11) _cell_length_b 19.2039(9) _cell_length_c 36.6357(19) _cell_angle_alpha 90 _cell_angle_beta 101.699(2) _cell_angle_gamma 90 _cell_volume 13591.8(12) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8765 _cell_measurement_theta_min 2.18 _cell_measurement_theta_max 27.47 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.39 _exptl_crystal_density_diffrn 1.488 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6224 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.729 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_absorpt_correction_T_min 0.665 _exptl_absorpt_correction_T_max 0.753 #----------------------------------------------------------------------------# # SQUEEZE RESULTS # #----------------------------------------------------------------------------# # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.038 0.250 139 -1 ' ' 2 0.000 -0.038 0.750 139 -1 ' ' 3 0.500 0.462 0.750 139 -1 ' ' 4 0.500 0.538 0.250 139 -1 ' ' _platon_squeeze_details ; ; #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_measurement_device_type 'APEXII, Bruker-AXS' _diffrn_measurement_method 'CCD rotation images, thin slices' _diffrn_detector 'CCD plate' _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_av_unetI/netI 0.0434 _diffrn_reflns_number 57591 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -45 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 3.4 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _reflns_number_total 15532 _reflns_number_gt 14621 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Bruker SAINT' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0193P)^2^+90.0760P] 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_number_reflns 15532 _refine_ls_number_parameters 832 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0655 _refine_ls_R_factor_gt 0.0609 _refine_ls_wR_factor_ref 0.1233 _refine_ls_wR_factor_gt 0.1211 _refine_ls_goodness_of_fit_ref 1.235 _refine_ls_restrained_S_all 1.235 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0 _refine_diff_density_max 1.406 _refine_diff_density_min -1.777 _refine_diff_density_rms 0.101 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.276312(13) 0.206133(14) 0.168519(7) 0.01038(7) Uani 1 d . . . Cl1 Cl 0.29238(5) 0.11260(4) 0.21505(2) 0.01793(17) Uani 1 d . . . P1 P 0.39696(4) 0.18565(5) 0.16565(2) 0.01204(17) Uani 1 d . . . P2 P 0.32544(4) 0.29994(5) 0.20927(2) 0.01362(17) Uani 1 d . . . C1 C 0.42285(17) 0.19686(19) 0.12083(9) 0.0158(7) Uani 1 d . . . C2 C 0.43442(19) 0.2623(2) 0.10792(10) 0.0204(8) Uani 1 d . . . H2 H 0.4316 0.3017 0.1232 0.024 Uiso 1 calc R . . C3 C 0.4501(2) 0.2720(2) 0.07298(11) 0.0269(9) Uani 1 d . . . H3 H 0.458 0.3175 0.0646 0.032 Uiso 1 calc R . . C4 C 0.4541(2) 0.2151(3) 0.05064(11) 0.0306(10) Uani 1 d . . . H4 H 0.4642 0.2216 0.0266 0.037 Uiso 1 calc R . . C5 C 0.4437(2) 0.1490(2) 0.06295(11) 0.0287(9) Uani 1 d . . . H5 H 0.4468 0.11 0.0474 0.034 Uiso 1 calc R . . C6 C 0.42852(19) 0.1389(2) 0.09848(11) 0.0215(8) Uani 1 d . . . H6 H 0.4222 0.0933 0.1072 0.026 Uiso 1 calc R . . C7 C 0.44300(18) 0.10629(19) 0.18367(9) 0.0161(7) Uani 1 d . . . C8 C 0.4117(2) 0.0414(2) 0.17819(10) 0.0210(8) Uani 1 d . . . H8 H 0.3642 0.0378 0.1665 0.025 Uiso 1 calc R . . C9 C 0.4497(2) -0.0183(2) 0.18970(11) 0.0244(8) Uani 1 d . . . H9 H 0.4283 -0.0627 0.1852 0.029 Uiso 1 calc R . . C10 C 0.5184(2) -0.0141(2) 0.20771(11) 0.0255(9) Uani 1 d . . . H10 H 0.5442 -0.0552 0.2155 0.031 Uiso 1 calc R . . C11 C 0.5488(2) 0.0507(2) 0.21421(11) 0.0251(8) Uani 1 d . . . H11 H 0.5955 0.0542 0.2273 0.03 Uiso 1 calc R . . C12 C 0.51260(18) 0.1106(2) 0.20196(10) 0.0193(7) Uani 1 d . . . H12 H 0.5348 0.1546 0.2059 0.023 Uiso 1 calc R . . C13 C 0.44764(17) 0.25232(19) 0.19594(10) 0.0163(7) Uani 1 d . . . H13A H 0.4598 0.2344 0.2218 0.02 Uiso 1 calc R . . H13B H 0.4912 0.2614 0.1873 0.02 Uiso 1 calc R . . C14 C 0.40785(18) 0.32005(19) 0.19568(10) 0.0181(7) Uani 1 d . . . H14A H 0.3993 0.341 0.1705 0.022 Uiso 1 calc R . . H14B H 0.4348 0.3536 0.2135 0.022 Uiso 1 calc R . . C15 C 0.35115(19) 0.2923(2) 0.26018(10) 0.0198(7) Uani 1 d . . . C16 C 0.3293(2) 0.2391(2) 0.27996(11) 0.0272(9) Uani 1 d . . . H16 H 0.3032 0.2018 0.2671 0.033 Uiso 1 calc R . . C17 C 0.3452(3) 0.2395(3) 0.31893(12) 0.0383(11) Uani 1 d . . . H17 H 0.3297 0.2025 0.3323 0.046 Uiso 1 calc R . . C18 C 0.3829(2) 0.2927(3) 0.33795(11) 0.0374(12) Uani 1 d . . . H18 H 0.3936 0.2926 0.3644 0.045 Uiso 1 calc R . . C19 C 0.4054(2) 0.3470(3) 0.31838(12) 0.0332(11) Uani 1 d . . . H19 H 0.4318 0.384 0.3314 0.04 Uiso 1 calc R . . C20 C 0.3895(2) 0.3471(2) 0.27990(11) 0.0257(9) Uani 1 d . . . H20 H 0.4047 0.3845 0.2666 0.031 Uiso 1 calc R . . C21 C 0.28283(17) 0.38464(19) 0.20573(10) 0.0153(7) Uani 1 d . . . C22 C 0.24381(18) 0.40328(19) 0.23218(10) 0.0168(7) Uani 1 d . . . H22 H 0.2389 0.3713 0.2513 0.02 Uiso 1 calc R . . C23 C 0.21247(19) 0.4678(2) 0.23067(11) 0.0215(8) Uani 1 d . . . H23 H 0.1862 0.4802 0.2488 0.026 Uiso 1 calc R . . C24 C 0.2193(2) 0.5144(2) 0.20286(11) 0.0243(8) Uani 1 d . . . H24 H 0.1979 0.5588 0.202 0.029 Uiso 1 calc R . . C25 C 0.2572(2) 0.4964(2) 0.17629(11) 0.0210(8) Uani 1 d . . . H25 H 0.2609 0.5282 0.1569 0.025 Uiso 1 calc R . . C26 C 0.28972(18) 0.43180(19) 0.17789(10) 0.0169(7) Uani 1 d . . . H26 H 0.3166 0.42 0.16 0.02 Uiso 1 calc R . . P3 P 0.21811(4) 0.11960(5) 0.12384(2) 0.01261(17) Uani 1 d . . . P4 P 0.16301(5) 0.21445(5) 0.18447(3) 0.01496(18) Uani 1 d . . . C31 C 0.20710(18) 0.13278(18) 0.07358(10) 0.0152(7) Uani 1 d . . . C32 C 0.1482(2) 0.1058(2) 0.04975(11) 0.0212(8) Uani 1 d . . . H32 H 0.1133 0.0833 0.0599 0.025 Uiso 1 calc R . . C33 C 0.1409(2) 0.1119(2) 0.01119(11) 0.0293(9) Uani 1 d . . . H33 H 0.1004 0.0947 -0.0049 0.035 Uiso 1 calc R . . C34 C 0.1924(2) 0.1430(2) -0.00357(11) 0.0275(9) Uani 1 d . . . H34 H 0.1872 0.1469 -0.0298 0.033 Uiso 1 calc R . . C35 C 0.2520(2) 0.1686(2) 0.01968(11) 0.0229(8) Uani 1 d . . . H35 H 0.2878 0.1889 0.0094 0.028 Uiso 1 calc R . . C36 C 0.25825(19) 0.16410(19) 0.05831(10) 0.0174(7) Uani 1 d . . . H36 H 0.2981 0.1827 0.0743 0.021 Uiso 1 calc R . . C37 C 0.24500(17) 0.02804(18) 0.12723(10) 0.0148(7) Uani 1 d . . . C38 C 0.28404(19) 0.00089(19) 0.10252(10) 0.0185(7) Uani 1 d . . . H38 H 0.295 0.0297 0.0834 0.022 Uiso 1 calc R . . C39 C 0.3068(2) -0.0678(2) 0.10570(11) 0.0236(8) Uani 1 d . . . H39 H 0.3345 -0.0854 0.0894 0.028 Uiso 1 calc R . . C40 C 0.2891(2) -0.1106(2) 0.13278(11) 0.0244(8) Uani 1 d . . . H40 H 0.3037 -0.1579 0.1346 0.029 Uiso 1 calc R . . C41 C 0.2502(2) -0.0848(2) 0.15712(11) 0.0236(8) Uani 1 d . . . H41 H 0.2385 -0.1142 0.1758 0.028 Uiso 1 calc R . . C42 C 0.22801(19) -0.01571(19) 0.15437(10) 0.0189(7) Uani 1 d . . . H42 H 0.2011 0.0017 0.1711 0.023 Uiso 1 calc R . . C43 C 0.12751(18) 0.1154(2) 0.13018(11) 0.0188(7) Uani 1 d . . . H43A H 0.0993 0.1497 0.1135 0.023 Uiso 1 calc R . . H43B H 0.1085 0.0685 0.1231 0.023 Uiso 1 calc R . . C44 C 0.12218(19) 0.13054(19) 0.17027(11) 0.0201(8) Uani 1 d . . . H44A H 0.1455 0.0933 0.1868 0.024 Uiso 1 calc R . . H44B H 0.0729 0.1318 0.1723 0.024 Uiso 1 calc R . . C45 C 0.15152(19) 0.2220(2) 0.23283(10) 0.0203(8) Uani 1 d . . . C46 C 0.1656(3) 0.1657(3) 0.25721(13) 0.0362(11) Uani 1 d . . . H46 H 0.1834 0.1237 0.2491 0.043 Uiso 1 calc R . . C47 C 0.1540(3) 0.1703(3) 0.29326(13) 0.0432(13) Uani 1 d . . . H47 H 0.1639 0.1316 0.3097 0.052 Uiso 1 calc R . . C48 C 0.1281(3) 0.2306(3) 0.30524(13) 0.0416(12) Uani 1 d . . . H48 H 0.1202 0.2337 0.3299 0.05 Uiso 1 calc R . . C49 C 0.1138(3) 0.2865(3) 0.28151(14) 0.0410(12) Uani 1 d . . . H49 H 0.0961 0.3283 0.2898 0.049 Uiso 1 calc R . . C50 C 0.1250(2) 0.2819(2) 0.24525(12) 0.0276(9) Uani 1 d . . . H50 H 0.1143 0.3205 0.2289 0.033 Uiso 1 calc R . . C51 C 0.10214(18) 0.27879(19) 0.16052(10) 0.0159(7) Uani 1 d . . . C52 C 0.12620(19) 0.3429(2) 0.15032(10) 0.0184(7) Uani 1 d . . . H52 H 0.1746 0.3518 0.1551 0.022 Uiso 1 calc R . . C53 C 0.0804(2) 0.3939(2) 0.13325(11) 0.0220(8) Uani 1 d . . . H53 H 0.0975 0.4375 0.1268 0.026 Uiso 1 calc R . . C54 C 0.0100(2) 0.3809(2) 0.12567(11) 0.0234(8) Uani 1 d . . . H54 H -0.0215 0.4154 0.1138 0.028 Uiso 1 calc R . . C55 C -0.0145(2) 0.3176(2) 0.13541(13) 0.0316(10) Uani 1 d . . . H55 H -0.0629 0.3084 0.1298 0.038 Uiso 1 calc R . . C56 C 0.0306(2) 0.2673(2) 0.15330(12) 0.0270(9) Uani 1 d . . . H56 H 0.0129 0.2248 0.1607 0.032 Uiso 1 calc R . . C57 C 0.26543(16) 0.27116(18) 0.13085(9) 0.0131(7) Uani 1 d . . . C58 C 0.26366(18) 0.31727(19) 0.10443(10) 0.0164(7) Uani 1 d . . . H58 H 0.3072 0.3347 0.1013 0.02 Uiso 1 calc R . . C59 C 0.20235(18) 0.34549(19) 0.07897(9) 0.0159(7) Uani 1 d . . . C60 C 0.19572(19) 0.4107(2) 0.06589(10) 0.0199(8) Uani 1 d . . . C61 C 0.2485(2) 0.4675(2) 0.07267(11) 0.0269(9) Uani 1 d . . . H61A H 0.2899 0.451 0.09 0.04 Uiso 1 calc R . . H61B H 0.2295 0.5079 0.0835 0.04 Uiso 1 calc R . . H61C H 0.2608 0.4809 0.049 0.04 Uiso 1 calc R . . S62 S 0.13273(5) 0.28750(5) 0.06270(2) 0.01737(18) Uani 1 d . . . S63 S 0.11605(5) 0.43206(5) 0.03625(3) 0.0225(2) Uani 1 d . . . C64 C 0.07443(19) 0.35383(19) 0.04347(10) 0.0170(7) Uani 1 d . . . C65 C 0.0060(2) 0.34414(19) 0.03491(10) 0.0189(7) Uani 1 d . . . S66 S -0.03263(5) 0.26397(5) 0.04138(3) 0.0224(2) Uani 1 d . . . S67 S -0.05317(5) 0.40891(5) 0.01537(3) 0.0236(2) Uani 1 d . . . C68 C -0.1179(2) 0.2971(2) 0.03378(11) 0.0256(9) Uani 1 d . . . C69 C -0.1711(2) 0.2460(3) 0.04191(14) 0.0355(10) Uani 1 d . . . H69A H -0.217 0.2676 0.0363 0.053 Uiso 1 calc R . . H69B H -0.1597 0.2328 0.0683 0.053 Uiso 1 calc R . . H69C H -0.171 0.2044 0.0264 0.053 Uiso 1 calc R . . C70 C -0.1280(2) 0.3625(2) 0.02149(11) 0.0242(8) Uani 1 d . . . C71 C -0.1955(2) 0.4009(3) 0.00994(12) 0.0313(10) Uani 1 d . . . H71A H -0.2086 0.402 -0.0173 0.047 Uiso 1 calc R . . H71B H -0.1903 0.4486 0.0196 0.047 Uiso 1 calc R . . H71C H -0.2316 0.3769 0.02 0.047 Uiso 1 calc R . . C101 C 0.1211(2) 0.6426(3) 0.08718(13) 0.0391(11) Uani 1 d . . . H10A H 0.0953 0.6864 0.0886 0.047 Uiso 1 calc R . . H10B H 0.105 0.6224 0.062 0.047 Uiso 1 calc R . . Cl11 Cl 0.10365(6) 0.58381(6) 0.12091(4) 0.0397(3) Uani 1 d . . . Cl12 Cl 0.21106(6) 0.66104(7) 0.09407(3) 0.0399(3) Uani 1 d . . . C102 C 0.1124(3) 0.9077(3) 0.05257(15) 0.0457(13) Uani 1 d . . . H10C H 0.0735 0.9135 0.0657 0.055 Uiso 1 calc R . . H10D H 0.1499 0.9398 0.0641 0.055 Uiso 1 calc R . . Cl21 Cl 0.14286(6) 0.82095(6) 0.05799(3) 0.0395(3) Uani 1 d . . . Cl22 Cl 0.08437(13) 0.92921(9) 0.00534(5) 0.0880(7) Uani 1 d . . . S81 S 0.53990(6) 0.47659(7) 0.38928(5) 0.0559(4) Uani 1 d . . . O83 O 0.58629(18) 0.43608(17) 0.37503(11) 0.0470(9) Uani 1 d . . . O82A O 0.4699(3) 0.4728(3) 0.3793(2) 0.0284(14) Uani 0.5 d P . . O82B O 0.4903(7) 0.4967(6) 0.3510(4) 0.105(5) Uani 0.5 d P . . O84A O 0.5603(5) 0.4542(4) 0.43238(17) 0.0449(18) Uani 0.5 d P . . O84B O 0.4995(9) 0.4759(6) 0.4106(5) 0.132(7) Uani 0.5 d P . . C85 C 0.5750(3) 0.5646(3) 0.39281(18) 0.0494(14) Uani 1 d . . . F86A F 0.5332(6) 0.6015(5) 0.4143(3) 0.059(3) Uani 0.5 d P . . F86B F 0.5396(6) 0.6179(6) 0.3953(3) 0.062(3) Uani 0.5 d P . . F87A F 0.6272(7) 0.5643(7) 0.4247(3) 0.063(4) Uani 0.5 d P . . F87B F 0.6341(4) 0.5720(6) 0.4045(5) 0.086(5) Uani 0.5 d P . . F89 F 0.6188(6) 0.5808(5) 0.3677(3) 0.085(3) Uani 0.5 d P . . F90 F 0.5518(5) 0.5888(4) 0.3583(3) 0.079(3) Uani 0.5 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.00913(12) 0.01158(13) 0.01094(12) -0.00011(10) 0.00326(9) 0.00101(10) Cl1 0.0241(4) 0.0160(4) 0.0153(4) 0.0030(3) 0.0078(3) 0.0044(3) P1 0.0107(4) 0.0142(4) 0.0112(4) -0.0014(3) 0.0022(3) 0.0011(3) P2 0.0135(4) 0.0140(4) 0.0132(4) -0.0024(3) 0.0026(3) 0.0015(3) C1 0.0083(15) 0.0254(19) 0.0136(16) -0.0025(14) 0.0021(12) 0.0027(13) C2 0.0164(17) 0.028(2) 0.0158(17) -0.0001(15) 0.0019(14) 0.0022(15) C3 0.0215(19) 0.037(2) 0.023(2) 0.0099(17) 0.0069(16) 0.0046(17) C4 0.029(2) 0.048(3) 0.0174(19) 0.0023(18) 0.0100(16) 0.0076(19) C5 0.022(2) 0.045(3) 0.0196(19) -0.0126(18) 0.0062(16) 0.0044(18) C6 0.0156(17) 0.026(2) 0.0231(19) -0.0057(16) 0.0044(15) -0.0014(15) C7 0.0156(17) 0.0207(18) 0.0123(16) -0.0016(14) 0.0038(13) 0.0043(14) C8 0.0184(18) 0.024(2) 0.0191(18) -0.0049(15) 0.0015(14) 0.0051(15) C9 0.029(2) 0.0167(19) 0.027(2) -0.0040(16) 0.0049(17) 0.0052(16) C10 0.025(2) 0.026(2) 0.026(2) 0.0014(16) 0.0060(16) 0.0144(17) C11 0.0144(18) 0.033(2) 0.027(2) 0.0006(17) 0.0015(15) 0.0091(16) C12 0.0140(17) 0.0216(19) 0.0221(18) 0.0003(15) 0.0033(14) 0.0017(14) C13 0.0100(16) 0.0203(18) 0.0183(17) -0.0056(14) 0.0021(13) 0.0018(13) C14 0.0130(16) 0.0206(19) 0.0205(18) -0.0073(15) 0.0030(14) -0.0018(14) C15 0.0207(18) 0.025(2) 0.0131(16) -0.0029(15) 0.0012(14) 0.0099(15) C16 0.041(2) 0.023(2) 0.0179(19) -0.0023(16) 0.0070(17) 0.0107(18) C17 0.057(3) 0.040(3) 0.020(2) 0.0081(19) 0.011(2) 0.019(2) C18 0.040(3) 0.057(3) 0.0133(18) -0.006(2) 0.0007(17) 0.024(2) C19 0.024(2) 0.047(3) 0.024(2) -0.017(2) -0.0056(17) 0.0151(19) C20 0.0212(19) 0.032(2) 0.023(2) -0.0084(17) 0.0023(15) 0.0054(17) C21 0.0110(15) 0.0172(18) 0.0153(16) -0.0050(13) -0.0030(13) 0.0027(13) C22 0.0135(16) 0.0190(18) 0.0172(17) -0.0025(14) 0.0014(13) 0.0019(13) C23 0.0196(18) 0.025(2) 0.0203(18) -0.0065(15) 0.0053(15) 0.0045(15) C24 0.028(2) 0.0150(18) 0.029(2) -0.0024(16) 0.0047(17) 0.0090(16) C25 0.0230(19) 0.0179(19) 0.0212(18) 0.0009(15) 0.0025(15) -0.0008(15) C26 0.0132(16) 0.0214(19) 0.0153(17) -0.0027(14) 0.0008(13) 0.0006(14) P3 0.0104(4) 0.0121(4) 0.0156(4) -0.0010(3) 0.0033(3) -0.0005(3) P4 0.0130(4) 0.0156(4) 0.0183(4) -0.0002(4) 0.0081(3) 0.0010(3) C31 0.0147(16) 0.0135(17) 0.0158(16) -0.0004(13) -0.0007(13) 0.0022(13) C32 0.0207(18) 0.0161(18) 0.0248(19) 0.0005(15) -0.0002(15) -0.0014(14) C33 0.028(2) 0.030(2) 0.024(2) -0.0038(17) -0.0070(17) 0.0014(18) C34 0.031(2) 0.034(2) 0.0156(18) -0.0006(16) -0.0008(16) 0.0048(18) C35 0.0237(19) 0.026(2) 0.0197(18) 0.0028(15) 0.0058(15) 0.0043(16) C36 0.0170(17) 0.0170(18) 0.0173(17) -0.0014(14) 0.0017(14) 0.0034(14) C37 0.0104(15) 0.0154(17) 0.0174(17) -0.0023(13) -0.0003(13) -0.0020(13) C38 0.0184(17) 0.0193(19) 0.0170(17) -0.0024(14) 0.0018(14) 0.0015(14) C39 0.024(2) 0.025(2) 0.0200(19) -0.0041(16) 0.0007(15) 0.0062(16) C40 0.028(2) 0.0143(18) 0.028(2) -0.0007(15) -0.0005(16) 0.0027(15) C41 0.0237(19) 0.020(2) 0.026(2) 0.0046(16) 0.0037(16) -0.0039(15) C42 0.0194(18) 0.0171(18) 0.0213(18) -0.0026(15) 0.0064(14) -0.0034(14) C43 0.0107(16) 0.0180(18) 0.028(2) -0.0049(15) 0.0054(14) -0.0031(13) C44 0.0170(17) 0.0142(18) 0.032(2) -0.0009(15) 0.0118(15) -0.0035(14) C45 0.0175(17) 0.027(2) 0.0193(18) -0.0011(15) 0.0101(14) -0.0004(15) C46 0.045(3) 0.038(3) 0.033(2) 0.005(2) 0.025(2) 0.012(2) C47 0.063(3) 0.043(3) 0.032(2) 0.013(2) 0.029(2) 0.015(3) C48 0.061(3) 0.043(3) 0.029(2) -0.004(2) 0.028(2) 0.003(2) C49 0.059(3) 0.033(3) 0.039(3) -0.011(2) 0.027(2) 0.006(2) C50 0.036(2) 0.024(2) 0.026(2) -0.0026(17) 0.0131(18) 0.0000(17) C51 0.0137(16) 0.0194(18) 0.0156(16) -0.0014(14) 0.0056(13) 0.0037(13) C52 0.0148(17) 0.0223(19) 0.0172(17) -0.0017(14) 0.0010(14) -0.0005(14) C53 0.0227(19) 0.021(2) 0.0227(19) -0.0019(15) 0.0060(15) 0.0017(15) C54 0.0212(19) 0.029(2) 0.0194(18) 0.0008(16) 0.0034(15) 0.0098(16) C55 0.0098(17) 0.041(3) 0.044(3) 0.002(2) 0.0041(17) 0.0022(17) C56 0.0175(19) 0.027(2) 0.039(2) 0.0029(18) 0.0102(17) -0.0019(16) C57 0.0054(14) 0.0175(17) 0.0161(16) -0.0038(13) 0.0017(12) -0.0009(12) C58 0.0128(16) 0.0180(18) 0.0162(17) 0.0005(14) -0.0026(13) -0.0017(13) C59 0.0160(17) 0.0180(18) 0.0124(16) -0.0010(13) 0.0003(13) -0.0032(14) C60 0.0210(18) 0.0188(19) 0.0177(17) 0.0017(14) -0.0015(14) -0.0029(15) C61 0.030(2) 0.022(2) 0.025(2) 0.0040(16) -0.0030(17) -0.0080(17) S62 0.0161(4) 0.0140(4) 0.0203(4) 0.0012(3) -0.0003(3) -0.0002(3) S63 0.0247(5) 0.0171(5) 0.0220(5) 0.0059(4) -0.0041(4) -0.0002(4) C64 0.0186(17) 0.0160(17) 0.0151(16) 0.0001(14) 0.0004(14) 0.0021(14) C65 0.0244(19) 0.0183(18) 0.0133(16) -0.0004(14) 0.0021(14) 0.0049(15) S66 0.0179(4) 0.0238(5) 0.0255(5) 0.0025(4) 0.0046(4) 0.0012(4) S67 0.0220(5) 0.0263(5) 0.0212(5) 0.0049(4) 0.0013(4) 0.0074(4) C68 0.0189(18) 0.040(2) 0.0181(18) 0.0002(17) 0.0034(15) 0.0049(17) C69 0.021(2) 0.046(3) 0.041(3) 0.005(2) 0.0085(19) -0.0019(19) C70 0.0161(18) 0.037(2) 0.0190(18) -0.0009(17) 0.0026(15) 0.0069(16) C71 0.023(2) 0.045(3) 0.025(2) 0.0017(19) 0.0027(17) 0.0172(19) C101 0.033(2) 0.052(3) 0.031(2) 0.011(2) 0.0022(19) 0.005(2) Cl11 0.0361(6) 0.0327(6) 0.0475(7) 0.0107(5) 0.0019(5) 0.0003(5) Cl12 0.0353(6) 0.0427(7) 0.0449(7) -0.0017(5) 0.0157(5) 0.0019(5) C102 0.050(3) 0.037(3) 0.052(3) -0.011(2) 0.014(3) 0.001(2) Cl21 0.0415(6) 0.0397(6) 0.0398(6) 0.0023(5) 0.0137(5) -0.0007(5) Cl22 0.146(2) 0.0445(9) 0.0616(10) 0.0064(8) -0.0084(11) 0.0152(11) S81 0.0233(6) 0.0376(7) 0.1106(13) -0.0420(8) 0.0229(7) -0.0084(5) O83 0.0379(19) 0.0306(18) 0.079(3) -0.0139(18) 0.0264(19) 0.0004(15) O82A 0.024(3) 0.028(3) 0.031(3) -0.014(3) 0.000(3) 0.004(2) O82B 0.113(9) 0.082(8) 0.092(9) -0.047(7) -0.050(7) 0.027(7) O84A 0.069(5) 0.048(4) 0.012(3) 0.005(3) -0.002(3) 0.010(4) O84B 0.165(14) 0.061(7) 0.230(18) -0.036(10) 0.181(15) -0.039(8) C85 0.054(3) 0.023(3) 0.069(4) -0.004(2) 0.007(3) 0.009(2) F86A 0.036(4) 0.030(5) 0.100(9) -0.028(5) -0.011(5) 0.012(4) F86B 0.029(4) 0.033(5) 0.115(10) -0.024(6) -0.008(6) 0.010(3) F87A 0.065(7) 0.046(6) 0.067(6) -0.030(5) -0.015(5) 0.019(5) F87B 0.007(3) 0.033(4) 0.206(16) -0.021(10) -0.012(7) -0.004(3) F89 0.109(8) 0.071(6) 0.089(6) -0.015(5) 0.055(6) -0.046(5) F90 0.080(6) 0.047(4) 0.112(7) 0.056(5) 0.023(5) 0.009(4) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C57 1.841(4) . ? Ru1 P2 2.4138(9) . ? Ru1 P4 2.4277(9) . ? Ru1 P1 2.4357(9) . ? Ru1 P3 2.4488(9) . ? Ru1 Cl1 2.4524(9) . ? P1 C7 1.828(4) . ? P1 C1 1.828(3) . ? P1 C13 1.849(4) . ? P2 C21 1.823(4) . ? P2 C14 1.835(4) . ? P2 C15 1.837(4) . ? C1 C2 1.378(5) . ? C1 C6 1.399(5) . ? C2 C3 1.389(5) . ? C2 H2 0.95 . ? C3 C4 1.376(6) . ? C3 H3 0.95 . ? C4 C5 1.378(7) . ? C4 H4 0.95 . ? C5 C6 1.407(5) . ? C5 H5 0.95 . ? C6 H6 0.95 . ? C7 C8 1.388(5) . ? C7 C12 1.403(5) . ? C8 C9 1.388(5) . ? C8 H8 0.95 . ? C9 C10 1.383(6) . ? C9 H9 0.95 . ? C10 C11 1.383(6) . ? C10 H10 0.95 . ? C11 C12 1.379(5) . ? C11 H11 0.95 . ? C12 H12 0.95 . ? C13 C14 1.518(5) . ? C13 H13A 0.99 . ? C13 H13B 0.99 . ? C14 H14A 0.99 . ? C14 H14B 0.99 . ? C15 C16 1.372(6) . ? C15 C20 1.406(6) . ? C16 C17 1.398(6) . ? C16 H16 0.95 . ? C17 C18 1.368(7) . ? C17 H17 0.95 . ? C18 C19 1.387(7) . ? C18 H18 0.95 . ? C19 C20 1.381(6) . ? C19 H19 0.95 . ? C20 H20 0.95 . ? C21 C26 1.391(5) . ? C21 C22 1.401(5) . ? C22 C23 1.381(5) . ? C22 H22 0.95 . ? C23 C24 1.382(6) . ? C23 H23 0.95 . ? C24 C25 1.386(5) . ? C24 H24 0.95 . ? C25 C26 1.392(5) . ? C25 H25 0.95 . ? C26 H26 0.95 . ? P3 C31 1.827(4) . ? P3 C37 1.834(4) . ? P3 C43 1.850(3) . ? P4 C51 1.820(4) . ? P4 C44 1.829(4) . ? P4 C45 1.837(4) . ? C31 C36 1.386(5) . ? C31 C32 1.403(5) . ? C32 C33 1.395(6) . ? C32 H32 0.95 . ? C33 C34 1.380(6) . ? C33 H33 0.95 . ? C34 C35 1.394(6) . ? C34 H34 0.95 . ? C35 C36 1.398(5) . ? C35 H35 0.95 . ? C36 H36 0.95 . ? C37 C42 1.393(5) . ? C37 C38 1.403(5) . ? C38 C39 1.392(5) . ? C38 H38 0.95 . ? C39 C40 1.387(6) . ? C39 H39 0.95 . ? C40 C41 1.381(6) . ? C40 H40 0.95 . ? C41 C42 1.395(5) . ? C41 H41 0.95 . ? C42 H42 0.95 . ? C43 C44 1.521(5) . ? C43 H43A 0.99 . ? C43 H43B 0.99 . ? C44 H44A 0.99 . ? C44 H44B 0.99 . ? C45 C50 1.378(5) . ? C45 C46 1.395(6) . ? C46 C47 1.388(6) . ? C46 H46 0.95 . ? C47 C48 1.373(7) . ? C47 H47 0.95 . ? C48 C49 1.374(7) . ? C48 H48 0.95 . ? C49 C50 1.393(6) . ? C49 H49 0.95 . ? C50 H50 0.95 . ? C51 C52 1.397(5) . ? C51 C56 1.400(5) . ? C52 C53 1.392(5) . ? C52 H52 0.95 . ? C53 C54 1.384(5) . ? C53 H53 0.95 . ? C54 C55 1.382(6) . ? C54 H54 0.95 . ? C55 C56 1.385(6) . ? C55 H55 0.95 . ? C56 H56 0.95 . ? C57 C58 1.307(5) . ? C58 C59 1.473(5) . ? C58 H58 0.95 . ? C59 C60 1.338(5) . ? C59 S62 1.775(4) . ? C60 C61 1.493(5) . ? C60 S63 1.768(4) . ? C61 H61A 0.98 . ? C61 H61B 0.98 . ? C61 H61C 0.98 . ? S62 C64 1.764(4) . ? S63 C64 1.758(4) . ? C64 C65 1.336(5) . ? C65 S66 1.755(4) . ? C65 S67 1.756(4) . ? S66 C68 1.767(4) . ? S67 C70 1.777(4) . ? C68 C70 1.335(6) . ? C68 C69 1.510(6) . ? C69 H69A 0.98 . ? C69 H69B 0.98 . ? C69 H69C 0.98 . ? C70 C71 1.505(5) . ? C71 H71A 0.98 . ? C71 H71B 0.98 . ? C71 H71C 0.98 . ? C101 Cl11 1.758(5) . ? C101 Cl12 1.777(5) . ? C101 H10A 0.99 . ? C101 H10B 0.99 . ? C102 Cl22 1.756(6) . ? C102 Cl21 1.769(5) . ? C102 H10C 0.99 . ? C102 H10D 0.99 . ? S81 O84B 1.224(9) . ? S81 O82A 1.357(6) . ? S81 O83 1.382(3) . ? S81 O82B 1.586(11) . ? S81 O84A 1.607(6) . ? S81 C85 1.821(6) . ? O82A O84B 1.18(2) . ? O82A O82B 1.272(16) . ? O84A O84B 1.36(2) . ? C85 F87B 1.165(10) . ? C85 F86B 1.253(12) . ? C85 F90 1.337(10) . ? C85 F87A 1.391(12) . ? C85 F89 1.417(10) . ? C85 F86A 1.438(13) . ? F86A F86B 0.797(13) . ? F86B F90 1.529(15) . ? F87A F87B 0.793(17) . ? F87B F89 1.330(16) . ? F89 F90 1.305(13) . ? 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 C57 Ru1 P2 85.91(11) . . ? C57 Ru1 P4 99.37(10) . . ? P2 Ru1 P4 94.35(3) . . ? C57 Ru1 P1 92.50(10) . . ? P2 Ru1 P1 82.76(3) . . ? P4 Ru1 P1 167.57(3) . . ? C57 Ru1 P3 89.52(11) . . ? P2 Ru1 P3 174.20(3) . . ? P4 Ru1 P3 82.86(3) . . ? P1 Ru1 P3 101.04(3) . . ? C57 Ru1 Cl1 175.43(11) . . ? P2 Ru1 Cl1 97.91(3) . . ? P4 Ru1 Cl1 82.90(3) . . ? P1 Ru1 Cl1 85.52(3) . . ? P3 Ru1 Cl1 86.82(3) . . ? C7 P1 C1 102.34(16) . . ? C7 P1 C13 101.06(16) . . ? C1 P1 C13 103.99(16) . . ? C7 P1 Ru1 122.52(12) . . ? C1 P1 Ru1 118.23(11) . . ? C13 P1 Ru1 106.05(11) . . ? C21 P2 C14 102.35(17) . . ? C21 P2 C15 99.87(16) . . ? C14 P2 C15 102.39(17) . . ? C21 P2 Ru1 120.02(11) . . ? C14 P2 Ru1 104.83(12) . . ? C15 P2 Ru1 124.22(13) . . ? C2 C1 C6 119.0(3) . . ? C2 C1 P1 120.8(3) . . ? C6 C1 P1 120.1(3) . . ? C1 C2 C3 121.4(4) . . ? C1 C2 H2 119.3 . . ? C3 C2 H2 119.3 . . ? C4 C3 C2 119.5(4) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C3 C4 C5 120.4(4) . . ? C3 C4 H4 119.8 . . ? C5 C4 H4 119.8 . . ? C4 C5 C6 120.2(4) . . ? C4 C5 H5 119.9 . . ? C6 C5 H5 119.9 . . ? C1 C6 C5 119.4(4) . . ? C1 C6 H6 120.3 . . ? C5 C6 H6 120.3 . . ? C8 C7 C12 119.0(3) . . ? C8 C7 P1 121.5(3) . . ? C12 C7 P1 119.4(3) . . ? C7 C8 C9 120.1(4) . . ? C7 C8 H8 120 . . ? C9 C8 H8 120 . . ? C10 C9 C8 120.9(4) . . ? C10 C9 H9 119.6 . . ? C8 C9 H9 119.6 . . ? C11 C10 C9 118.9(4) . . ? C11 C10 H10 120.5 . . ? C9 C10 H10 120.5 . . ? C12 C11 C10 121.1(4) . . ? C12 C11 H11 119.5 . . ? C10 C11 H11 119.5 . . ? C11 C12 C7 119.9(4) . . ? C11 C12 H12 120 . . ? C7 C12 H12 120 . . ? C14 C13 P1 111.9(2) . . ? C14 C13 H13A 109.2 . . ? P1 C13 H13A 109.2 . . ? C14 C13 H13B 109.2 . . ? P1 C13 H13B 109.2 . . ? H13A C13 H13B 107.9 . . ? C13 C14 P2 107.7(3) . . ? C13 C14 H14A 110.2 . . ? P2 C14 H14A 110.2 . . ? C13 C14 H14B 110.2 . . ? P2 C14 H14B 110.2 . . ? H14A C14 H14B 108.5 . . ? C16 C15 C20 118.6(4) . . ? C16 C15 P2 123.0(3) . . ? C20 C15 P2 118.1(3) . . ? C15 C16 C17 120.4(4) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C18 C17 C16 120.7(5) . . ? C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C17 C18 C19 119.7(4) . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.2 . . ? C20 C19 C18 119.9(4) . . ? C20 C19 H19 120.1 . . ? C18 C19 H19 120.1 . . ? C19 C20 C15 120.7(4) . . ? C19 C20 H20 119.6 . . ? C15 C20 H20 119.6 . . ? C26 C21 C22 119.3(3) . . ? C26 C21 P2 121.4(3) . . ? C22 C21 P2 119.3(3) . . ? C23 C22 C21 120.4(3) . . ? C23 C22 H22 119.8 . . ? C21 C22 H22 119.8 . . ? C22 C23 C24 120.0(3) . . ? C22 C23 H23 120 . . ? C24 C23 H23 120 . . ? C23 C24 C25 120.2(3) . . ? C23 C24 H24 119.9 . . ? C25 C24 H24 119.9 . . ? C24 C25 C26 120.2(4) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C21 C26 C25 119.9(3) . . ? C21 C26 H26 120.1 . . ? C25 C26 H26 120.1 . . ? C31 P3 C37 100.06(16) . . ? C31 P3 C43 102.24(17) . . ? C37 P3 C43 102.91(16) . . ? C31 P3 Ru1 121.56(12) . . ? C37 P3 Ru1 121.03(11) . . ? C43 P3 Ru1 106.23(12) . . ? C51 P4 C44 104.56(18) . . ? C51 P4 C45 102.29(17) . . ? C44 P4 C45 102.18(17) . . ? C51 P4 Ru1 118.57(11) . . ? C44 P4 Ru1 104.33(12) . . ? C45 P4 Ru1 122.49(13) . . ? C36 C31 C32 119.2(3) . . ? C36 C31 P3 121.3(3) . . ? C32 C31 P3 119.4(3) . . ? C33 C32 C31 120.1(4) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C34 C33 C32 120.0(4) . . ? C34 C33 H33 120 . . ? C32 C33 H33 120 . . ? C33 C34 C35 120.7(4) . . ? C33 C34 H34 119.7 . . ? C35 C34 H34 119.7 . . ? C34 C35 C36 119.2(4) . . ? C34 C35 H35 120.4 . . ? C36 C35 H35 120.4 . . ? C31 C36 C35 120.9(3) . . ? C31 C36 H36 119.6 . . ? C35 C36 H36 119.6 . . ? C42 C37 C38 118.7(3) . . ? C42 C37 P3 121.2(3) . . ? C38 C37 P3 120.1(3) . . ? C39 C38 C37 120.6(4) . . ? C39 C38 H38 119.7 . . ? C37 C38 H38 119.7 . . ? C40 C39 C38 119.8(4) . . ? C40 C39 H39 120.1 . . ? C38 C39 H39 120.1 . . ? C41 C40 C39 120.2(4) . . ? C41 C40 H40 119.9 . . ? C39 C40 H40 119.9 . . ? C40 C41 C42 120.1(4) . . ? C40 C41 H41 119.9 . . ? C42 C41 H41 119.9 . . ? C37 C42 C41 120.5(3) . . ? C37 C42 H42 119.7 . . ? C41 C42 H42 119.7 . . ? C44 C43 P3 111.7(3) . . ? C44 C43 H43A 109.3 . . ? P3 C43 H43A 109.3 . . ? C44 C43 H43B 109.3 . . ? P3 C43 H43B 109.3 . . ? H43A C43 H43B 107.9 . . ? C43 C44 P4 109.3(2) . . ? C43 C44 H44A 109.8 . . ? P4 C44 H44A 109.8 . . ? C43 C44 H44B 109.8 . . ? P4 C44 H44B 109.8 . . ? H44A C44 H44B 108.3 . . ? C50 C45 C46 118.4(4) . . ? C50 C45 P4 120.9(3) . . ? C46 C45 P4 120.6(3) . . ? C47 C46 C45 120.7(4) . . ? C47 C46 H46 119.7 . . ? C45 C46 H46 119.7 . . ? C48 C47 C46 120.1(5) . . ? C48 C47 H47 120 . . ? C46 C47 H47 120 . . ? C47 C48 C49 119.9(4) . . ? C47 C48 H48 120 . . ? C49 C48 H48 120 . . ? C48 C49 C50 120.1(4) . . ? C48 C49 H49 120 . . ? C50 C49 H49 120 . . ? C45 C50 C49 120.8(4) . . ? C45 C50 H50 119.6 . . ? C49 C50 H50 119.6 . . ? C52 C51 C56 118.2(3) . . ? C52 C51 P4 120.0(3) . . ? C56 C51 P4 121.7(3) . . ? C53 C52 C51 121.0(3) . . ? C53 C52 H52 119.5 . . ? C51 C52 H52 119.5 . . ? C54 C53 C52 119.8(4) . . ? C54 C53 H53 120.1 . . ? C52 C53 H53 120.1 . . ? C55 C54 C53 119.8(4) . . ? C55 C54 H54 120.1 . . ? C53 C54 H54 120.1 . . ? C54 C55 C56 120.7(4) . . ? C54 C55 H55 119.6 . . ? C56 C55 H55 119.6 . . ? C55 C56 C51 120.4(4) . . ? C55 C56 H56 119.8 . . ? C51 C56 H56 119.8 . . ? C58 C57 Ru1 174.9(3) . . ? C57 C58 C59 127.8(3) . . ? C57 C58 H58 116.1 . . ? C59 C58 H58 116.1 . . ? C60 C59 C58 125.4(3) . . ? C60 C59 S62 117.0(3) . . ? C58 C59 S62 117.5(3) . . ? C59 C60 C61 127.6(3) . . ? C59 C60 S63 116.5(3) . . ? C61 C60 S63 115.9(3) . . ? C60 C61 H61A 109.5 . . ? C60 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C60 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C64 S62 C59 94.50(17) . . ? C64 S63 C60 95.40(17) . . ? C65 C64 S63 124.4(3) . . ? C65 C64 S62 122.6(3) . . ? S63 C64 S62 113.0(2) . . ? C64 C65 S66 122.4(3) . . ? C64 C65 S67 123.6(3) . . ? S66 C65 S67 113.9(2) . . ? C65 S66 C68 95.0(2) . . ? C65 S67 C70 95.39(19) . . ? C70 C68 C69 128.0(4) . . ? C70 C68 S66 117.6(3) . . ? C69 C68 S66 114.3(3) . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C68 C70 C71 128.1(4) . . ? C68 C70 S67 116.3(3) . . ? C71 C70 S67 115.4(3) . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? Cl11 C101 Cl12 111.1(3) . . ? Cl11 C101 H10A 109.4 . . ? Cl12 C101 H10A 109.4 . . ? Cl11 C101 H10B 109.4 . . ? Cl12 C101 H10B 109.4 . . ? H10A C101 H10B 108 . . ? Cl22 C102 Cl21 111.4(3) . . ? Cl22 C102 H10C 109.4 . . ? Cl21 C102 H10C 109.4 . . ? Cl22 C102 H10D 109.4 . . ? Cl21 C102 H10D 109.4 . . ? H10C C102 H10D 108 . . ? O84B S81 O82A 53.9(9) . . ? O84B S81 O83 143.3(7) . . ? O82A S81 O83 125.7(3) . . ? O84B S81 O82B 101.6(11) . . ? O82A S81 O82B 50.5(6) . . ? O83 S81 O82B 98.1(5) . . ? O84B S81 O84A 55.7(10) . . ? O82A S81 O84A 106.7(5) . . ? O83 S81 O84A 99.7(4) . . ? O82B S81 O84A 156.9(7) . . ? O84B S81 C85 104.7(5) . . ? O82A S81 C85 114.9(3) . . ? O83 S81 C85 106.1(2) . . ? O82B S81 C85 89.7(5) . . ? O84A S81 C85 99.4(4) . . ? O84B O82A O82B 126.8(9) . . ? O84B O82A S81 57.3(6) . . ? O82B O82A S81 74.1(6) . . ? O82A O82B S81 55.4(5) . . ? O84B O84A S81 47.8(5) . . ? O82A O84B S81 68.8(8) . . ? O82A O84B O84A 139.3(9) . . ? S81 O84B O84A 76.5(8) . . ? F87B C85 F86B 113.9(9) . . ? F87B C85 F90 115.5(10) . . ? F86B C85 F90 72.3(7) . . ? F86B C85 F87A 105.7(8) . . ? F90 C85 F87A 148.0(8) . . ? F87B C85 F89 61.1(9) . . ? F86B C85 F89 106.9(8) . . ? F90 C85 F89 56.5(6) . . ? F87A C85 F89 95.8(8) . . ? F87B C85 F86A 112.4(10) . . ? F90 C85 F86A 102.8(7) . . ? F87A C85 F86A 87.2(8) . . ? F89 C85 F86A 137.8(7) . . ? F87B C85 S81 118.5(7) . . ? F86B C85 S81 123.5(7) . . ? F90 C85 S81 101.7(5) . . ? F87A C85 S81 105.1(7) . . ? F89 C85 S81 115.5(5) . . ? F86A C85 S81 104.1(6) . . ? F86B F86A C85 60.4(14) . . ? F86A F86B C85 86.0(16) . . ? F86A F86B F90 135.3(19) . . ? C85 F86B F90 56.4(6) . . ? F87B F87A C85 56.9(11) . . ? F87A F87B C85 88.4(16) . . ? F87A F87B F89 157.2(17) . . ? C85 F87B F89 68.8(8) . . ? F90 F89 F87B 107.0(8) . . ? F90 F89 C85 58.7(6) . . ? F87B F89 C85 50.1(5) . . ? F89 F90 C85 64.8(6) . . ? F89 F90 F86B 98.2(8) . . ? C85 F90 F86B 51.3(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C57 Ru1 P1 C7 -159.04(17) . . . . ? P2 Ru1 P1 C7 115.40(14) . . . . ? P4 Ru1 P1 C7 38.2(2) . . . . ? P3 Ru1 P1 C7 -69.05(14) . . . . ? Cl1 Ru1 P1 C7 16.83(14) . . . . ? C57 Ru1 P1 C1 -29.99(17) . . . . ? P2 Ru1 P1 C1 -115.54(14) . . . . ? P4 Ru1 P1 C1 167.26(18) . . . . ? P3 Ru1 P1 C1 60.01(14) . . . . ? Cl1 Ru1 P1 C1 145.88(14) . . . . ? C57 Ru1 P1 C13 86.11(16) . . . . ? P2 Ru1 P1 C13 0.55(13) . . . . ? P4 Ru1 P1 C13 -76.6(2) . . . . ? P3 Ru1 P1 C13 176.10(13) . . . . ? Cl1 Ru1 P1 C13 -98.02(13) . . . . ? C57 Ru1 P2 C21 45.57(17) . . . . ? P4 Ru1 P2 C21 -53.53(14) . . . . ? P1 Ru1 P2 C21 138.62(14) . . . . ? Cl1 Ru1 P2 C21 -136.95(14) . . . . ? C57 Ru1 P2 C14 -68.55(16) . . . . ? P4 Ru1 P2 C14 -167.65(13) . . . . ? P1 Ru1 P2 C14 24.50(13) . . . . ? Cl1 Ru1 P2 C14 108.93(13) . . . . ? C57 Ru1 P2 C15 174.80(17) . . . . ? P4 Ru1 P2 C15 75.70(14) . . . . ? P1 Ru1 P2 C15 -92.15(14) . . . . ? Cl1 Ru1 P2 C15 -7.72(14) . . . . ? C7 P1 C1 C2 -143.0(3) . . . . ? C13 P1 C1 C2 -38.1(3) . . . . ? Ru1 P1 C1 C2 79.1(3) . . . . ? C7 P1 C1 C6 39.5(3) . . . . ? C13 P1 C1 C6 144.4(3) . . . . ? Ru1 P1 C1 C6 -98.4(3) . . . . ? C6 C1 C2 C3 1.3(5) . . . . ? P1 C1 C2 C3 -176.2(3) . . . . ? C1 C2 C3 C4 0.1(6) . . . . ? C2 C3 C4 C5 -0.9(6) . . . . ? C3 C4 C5 C6 0.3(6) . . . . ? C2 C1 C6 C5 -2.0(5) . . . . ? P1 C1 C6 C5 175.5(3) . . . . ? C4 C5 C6 C1 1.2(6) . . . . ? C1 P1 C7 C8 -94.2(3) . . . . ? C13 P1 C7 C8 158.6(3) . . . . ? Ru1 P1 C7 C8 41.3(3) . . . . ? C1 P1 C7 C12 82.8(3) . . . . ? C13 P1 C7 C12 -24.4(3) . . . . ? Ru1 P1 C7 C12 -141.7(2) . . . . ? C12 C7 C8 C9 -2.0(5) . . . . ? P1 C7 C8 C9 175.0(3) . . . . ? C7 C8 C9 C10 1.9(6) . . . . ? C8 C9 C10 C11 0.1(6) . . . . ? C9 C10 C11 C12 -2.2(6) . . . . ? C10 C11 C12 C7 2.2(6) . . . . ? C8 C7 C12 C11 -0.1(5) . . . . ? P1 C7 C12 C11 -177.1(3) . . . . ? C7 P1 C13 C14 -161.5(3) . . . . ? C1 P1 C13 C14 92.6(3) . . . . ? Ru1 P1 C13 C14 -32.7(3) . . . . ? P1 C13 C14 P2 55.8(3) . . . . ? C21 P2 C14 C13 -177.7(2) . . . . ? C15 P2 C14 C13 79.1(3) . . . . ? Ru1 P2 C14 C13 -51.7(3) . . . . ? C21 P2 C15 C16 120.5(3) . . . . ? C14 P2 C15 C16 -134.4(3) . . . . ? Ru1 P2 C15 C16 -16.6(4) . . . . ? C21 P2 C15 C20 -53.4(3) . . . . ? C14 P2 C15 C20 51.7(3) . . . . ? Ru1 P2 C15 C20 169.5(2) . . . . ? C20 C15 C16 C17 -0.2(6) . . . . ? P2 C15 C16 C17 -174.0(3) . . . . ? C15 C16 C17 C18 -0.2(7) . . . . ? C16 C17 C18 C19 0.2(7) . . . . ? C17 C18 C19 C20 0.2(6) . . . . ? C18 C19 C20 C15 -0.6(6) . . . . ? C16 C15 C20 C19 0.6(6) . . . . ? P2 C15 C20 C19 174.7(3) . . . . ? C14 P2 C21 C26 36.5(3) . . . . ? C15 P2 C21 C26 141.6(3) . . . . ? Ru1 P2 C21 C26 -79.0(3) . . . . ? C14 P2 C21 C22 -141.9(3) . . . . ? C15 P2 C21 C22 -36.8(3) . . . . ? Ru1 P2 C21 C22 102.7(3) . . . . ? C26 C21 C22 C23 0.0(5) . . . . ? P2 C21 C22 C23 178.4(3) . . . . ? C21 C22 C23 C24 0.3(6) . . . . ? C22 C23 C24 C25 0.4(6) . . . . ? C23 C24 C25 C26 -1.3(6) . . . . ? C22 C21 C26 C25 -0.9(5) . . . . ? P2 C21 C26 C25 -179.2(3) . . . . ? C24 C25 C26 C21 1.5(6) . . . . ? C57 Ru1 P3 C31 16.56(16) . . . . ? P4 Ru1 P3 C31 116.06(13) . . . . ? P1 Ru1 P3 C31 -75.90(13) . . . . ? Cl1 Ru1 P3 C31 -160.71(13) . . . . ? C57 Ru1 P3 C37 144.05(16) . . . . ? P4 Ru1 P3 C37 -116.45(13) . . . . ? P1 Ru1 P3 C37 51.59(13) . . . . ? Cl1 Ru1 P3 C37 -33.22(13) . . . . ? C57 Ru1 P3 C43 -99.42(16) . . . . ? P4 Ru1 P3 C43 0.08(13) . . . . ? P1 Ru1 P3 C43 168.13(13) . . . . ? Cl1 Ru1 P3 C43 83.32(13) . . . . ? C57 Ru1 P4 C51 -3.23(17) . . . . ? P2 Ru1 P4 C51 83.33(14) . . . . ? P1 Ru1 P4 C51 159.29(18) . . . . ? P3 Ru1 P4 C51 -91.56(14) . . . . ? Cl1 Ru1 P4 C51 -179.23(14) . . . . ? C57 Ru1 P4 C44 112.52(17) . . . . ? P2 Ru1 P4 C44 -160.92(14) . . . . ? P1 Ru1 P4 C44 -85.0(2) . . . . ? P3 Ru1 P4 C44 24.20(14) . . . . ? Cl1 Ru1 P4 C44 -63.47(14) . . . . ? C57 Ru1 P4 C45 -132.60(19) . . . . ? P2 Ru1 P4 C45 -46.04(16) . . . . ? P1 Ru1 P4 C45 29.9(2) . . . . ? P3 Ru1 P4 C45 139.08(16) . . . . ? Cl1 Ru1 P4 C45 51.41(16) . . . . ? C37 P3 C31 C36 -98.8(3) . . . . ? C43 P3 C31 C36 155.5(3) . . . . ? Ru1 P3 C31 C36 37.6(3) . . . . ? C37 P3 C31 C32 76.1(3) . . . . ? C43 P3 C31 C32 -29.6(3) . . . . ? Ru1 P3 C31 C32 -147.6(2) . . . . ? C36 C31 C32 C33 -1.4(5) . . . . ? P3 C31 C32 C33 -176.4(3) . . . . ? C31 C32 C33 C34 1.7(6) . . . . ? C32 C33 C34 C35 -0.2(6) . . . . ? C33 C34 C35 C36 -1.6(6) . . . . ? C32 C31 C36 C35 -0.4(5) . . . . ? P3 C31 C36 C35 174.5(3) . . . . ? C34 C35 C36 C31 1.9(6) . . . . ? C31 P3 C37 C42 -148.2(3) . . . . ? C43 P3 C37 C42 -43.0(3) . . . . ? Ru1 P3 C37 C42 75.2(3) . . . . ? C31 P3 C37 C38 32.5(3) . . . . ? C43 P3 C37 C38 137.7(3) . . . . ? Ru1 P3 C37 C38 -104.1(3) . . . . ? C42 C37 C38 C39 -1.6(5) . . . . ? P3 C37 C38 C39 177.7(3) . . . . ? C37 C38 C39 C40 2.0(6) . . . . ? C38 C39 C40 C41 -1.5(6) . . . . ? C39 C40 C41 C42 0.6(6) . . . . ? C38 C37 C42 C41 0.8(5) . . . . ? P3 C37 C42 C41 -178.5(3) . . . . ? C40 C41 C42 C37 -0.3(6) . . . . ? C31 P3 C43 C44 -159.5(3) . . . . ? C37 P3 C43 C44 97.0(3) . . . . ? Ru1 P3 C43 C44 -31.1(3) . . . . ? P3 C43 C44 P4 54.8(3) . . . . ? C51 P4 C44 C43 74.1(3) . . . . ? C45 P4 C44 C43 -179.6(3) . . . . ? Ru1 P4 C44 C43 -51.1(3) . . . . ? C51 P4 C45 C50 -22.6(4) . . . . ? C44 P4 C45 C50 -130.6(3) . . . . ? Ru1 P4 C45 C50 113.4(3) . . . . ? C51 P4 C45 C46 153.6(4) . . . . ? C44 P4 C45 C46 45.5(4) . . . . ? C50 C45 C46 C47 -0.8(7) . . . . ? P4 C45 C46 C47 -177.0(4) . . . . ? C45 C46 C47 C48 0.2(8) . . . . ? C46 C47 C48 C49 0.0(9) . . . . ? C47 C48 C49 C50 0.4(8) . . . . ? C46 C45 C50 C49 1.1(7) . . . . ? P4 C45 C50 C49 177.4(4) . . . . ? C48 C49 C50 C45 -0.9(8) . . . . ? C44 P4 C51 C52 -150.3(3) . . . . ? C45 P4 C51 C52 103.4(3) . . . . ? Ru1 P4 C51 C52 -34.7(3) . . . . ? C44 P4 C51 C56 32.6(4) . . . . ? C45 P4 C51 C56 -73.6(3) . . . . ? Ru1 P4 C51 C56 148.2(3) . . . . ? C56 C51 C52 C53 -0.4(5) . . . . ? P4 C51 C52 C53 -177.5(3) . . . . ? C51 C52 C53 C54 -1.0(6) . . . . ? C52 C53 C54 C55 0.6(6) . . . . ? C53 C54 C55 C56 1.1(6) . . . . ? C54 C55 C56 C51 -2.5(7) . . . . ? C52 C51 C56 C55 2.1(6) . . . . ? P4 C51 C56 C55 179.2(3) . . . . ? C57 C58 C59 C60 145.4(4) . . . . ? C57 C58 C59 S62 -37.3(5) . . . . ? C58 C59 C60 C61 2.6(6) . . . . ? S62 C59 C60 C61 -174.7(3) . . . . ? C58 C59 C60 S63 -178.9(3) . . . . ? S62 C59 C60 S63 3.8(4) . . . . ? C60 C59 S62 C64 -13.7(3) . . . . ? C58 C59 S62 C64 168.8(3) . . . . ? C59 C60 S63 C64 8.3(3) . . . . ? C61 C60 S63 C64 -173.1(3) . . . . ? C60 S63 C64 C65 163.9(3) . . . . ? C60 S63 C64 S62 -17.2(2) . . . . ? C59 S62 C64 C65 -162.4(3) . . . . ? C59 S62 C64 S63 18.6(2) . . . . ? S63 C64 C65 S66 177.9(2) . . . . ? S62 C64 C65 S66 -0.9(5) . . . . ? S63 C64 C65 S67 -0.6(5) . . . . ? S62 C64 C65 S67 -179.4(2) . . . . ? C64 C65 S66 C68 168.6(3) . . . . ? S67 C65 S66 C68 -12.8(2) . . . . ? C64 C65 S67 C70 -169.2(3) . . . . ? S66 C65 S67 C70 12.2(2) . . . . ? C65 S66 C68 C70 8.7(4) . . . . ? C65 S66 C68 C69 -172.0(3) . . . . ? C69 C68 C70 C71 -4.7(7) . . . . ? S66 C68 C70 C71 174.6(3) . . . . ? C69 C68 C70 S67 179.3(4) . . . . ? S66 C68 C70 S67 -1.5(4) . . . . ? C65 S67 C70 C68 -6.5(3) . . . . ? C65 S67 C70 C71 176.9(3) . . . . ? O83 S81 O82A O84B 134.2(8) . . . . ? O82B S81 O82A O84B -157.4(10) . . . . ? O84A S81 O82A O84B 18.7(8) . . . . ? C85 S81 O82A O84B -90.4(8) . . . . ? O84B S81 O82A O82B 157.4(10) . . . . ? O83 S81 O82A O82B -68.4(7) . . . . ? O84A S81 O82A O82B 176.1(6) . . . . ? C85 S81 O82A O82B 67.0(6) . . . . ? O84B O82A O82B S81 23.8(10) . . . . ? O84B S81 O82B O82A -18.5(7) . . . . ? O83 S81 O82B O82A 130.3(5) . . . . ? O84A S81 O82B O82A -9.7(14) . . . . ? C85 S81 O82B O82A -123.4(5) . . . . ? O82A S81 O84A O84B -18.3(8) . . . . ? O83 S81 O84A O84B -150.3(7) . . . . ? O82B S81 O84A O84B -10.5(15) . . . . ? C85 S81 O84A O84B 101.4(7) . . . . ? O82B O82A O84B S81 -27.5(12) . . . . ? O82B O82A O84B O84A -61(2) . . . . ? S81 O82A O84B O84A -33.6(12) . . . . ? O83 S81 O84B O82A -103.4(15) . . . . ? O82B S81 O84B O82A 17.6(7) . . . . ? O84A S81 O84B O82A -158.2(9) . . . . ? C85 S81 O84B O82A 110.4(6) . . . . ? O82A S81 O84B O84A 158.2(9) . . . . ? O83 S81 O84B O84A 54.8(16) . . . . ? O82B S81 O84B O84A 175.8(6) . . . . ? C85 S81 O84B O84A -91.4(6) . . . . ? S81 O84A O84B O82A 32.1(12) . . . . ? O84B S81 C85 F87B 116.4(15) . . . . ? O82A S81 C85 F87B 173.1(11) . . . . ? O83 S81 C85 F87B -43.3(11) . . . . ? O82B S81 C85 F87B -141.7(12) . . . . ? O84A S81 C85 F87B 59.6(11) . . . . ? O84B S81 C85 F86B -39.4(14) . . . . ? O82A S81 C85 F86B 17.2(10) . . . . ? O83 S81 C85 F86B 160.8(8) . . . . ? O82B S81 C85 F86B 62.5(10) . . . . ? O84A S81 C85 F86B -96.2(9) . . . . ? O84B S81 C85 F90 -115.8(12) . . . . ? O82A S81 C85 F90 -59.2(7) . . . . ? O83 S81 C85 F90 84.4(6) . . . . ? O82B S81 C85 F90 -13.9(7) . . . . ? O84A S81 C85 F90 -172.6(6) . . . . ? O84B S81 C85 F87A 81.7(12) . . . . ? O82A S81 C85 F87A 138.3(7) . . . . ? O83 S81 C85 F87A -78.1(6) . . . . ? O82B S81 C85 F87A -176.4(8) . . . . ? O84A S81 C85 F87A 24.9(7) . . . . ? O84B S81 C85 F89 -174.1(13) . . . . ? O82A S81 C85 F89 -117.5(8) . . . . ? O83 S81 C85 F89 26.1(8) . . . . ? O82B S81 C85 F89 -72.2(9) . . . . ? O84A S81 C85 F89 129.1(8) . . . . ? O84B S81 C85 F86A -9.2(12) . . . . ? O82A S81 C85 F86A 47.4(7) . . . . ? O83 S81 C85 F86A -169.0(6) . . . . ? O82B S81 C85 F86A 92.7(8) . . . . ? O84A S81 C85 F86A -66.0(6) . . . . ? F87B C85 F86A F86B 99.9(18) . . . . ? F90 C85 F86A F86B -25.0(17) . . . . ? F87A C85 F86A F86B 124.4(17) . . . . ? F89 C85 F86A F86B 29(2) . . . . ? S81 C85 F86A F86B -130.7(15) . . . . ? C85 F86A F86B F90 30.8(19) . . . . ? F87B C85 F86B F86A -94.9(19) . . . . ? F90 C85 F86B F86A 154.4(17) . . . . ? F87A C85 F86B F86A -58.9(17) . . . . ? F89 C85 F86B F86A -160.2(15) . . . . ? S81 C85 F86B F86A 61.9(18) . . . . ? F87B C85 F86B F90 110.6(12) . . . . ? F87A C85 F86B F90 146.7(9) . . . . ? F89 C85 F86B F90 45.3(7) . . . . ? F86A C85 F86B F90 -154.4(17) . . . . ? S81 C85 F86B F90 -92.5(7) . . . . ? F86B C85 F87A F87B -109.4(17) . . . . ? F90 C85 F87A F87B -28(2) . . . . ? F89 C85 F87A F87B 0.1(16) . . . . ? F86A C85 F87A F87B -137.7(17) . . . . ? S81 C85 F87A F87B 118.5(16) . . . . ? C85 F87A F87B F89 0(4) . . . . ? F86B C85 F87B F87A 83.2(18) . . . . ? F90 C85 F87B F87A 164.1(15) . . . . ? F89 C85 F87B F87A -179.9(19) . . . . ? F86A C85 F87B F87A 46.6(18) . . . . ? S81 C85 F87B F87A -74.9(18) . . . . ? F86B C85 F87B F89 -96.9(10) . . . . ? F90 C85 F87B F89 -15.9(9) . . . . ? F87A C85 F87B F89 179.9(19) . . . . ? F86A C85 F87B F89 -133.5(8) . . . . ? S81 C85 F87B F89 105.0(8) . . . . ? F87A F87B F89 F90 16(5) . . . . ? C85 F87B F89 F90 15.4(8) . . . . ? F87A F87B F89 C85 0(5) . . . . ? F87B C85 F89 F90 -162.7(9) . . . . ? F86B C85 F89 F90 -54.4(9) . . . . ? F87A C85 F89 F90 -162.8(8) . . . . ? F86A C85 F89 F90 -70.5(12) . . . . ? S81 C85 F89 F90 87.4(7) . . . . ? F86B C85 F89 F87B 108.4(10) . . . . ? F90 C85 F89 F87B 162.7(9) . . . . ? F87A C85 F89 F87B 0.0(11) . . . . ? F86A C85 F89 F87B 92.2(14) . . . . ? S81 C85 F89 F87B -109.9(8) . . . . ? F87B F89 F90 C85 -13.8(7) . . . . ? F87B F89 F90 F86B 26.3(9) . . . . ? C85 F89 F90 F86B 40.1(6) . . . . ? F87B C85 F90 F89 16.7(9) . . . . ? F86B C85 F90 F89 125.3(8) . . . . ? F87A C85 F90 F89 33.8(16) . . . . ? F86A C85 F90 F89 139.5(8) . . . . ? S81 C85 F90 F89 -112.9(6) . . . . ? F87B C85 F90 F86B -108.6(10) . . . . ? F87A C85 F90 F86B -91.5(15) . . . . ? F89 C85 F90 F86B -125.3(8) . . . . ? F86A C85 F90 F86B 14.2(9) . . . . ? S81 C85 F90 F86B 121.8(7) . . . . ? F86A F86B F90 F89 -86(3) . . . . ? C85 F86B F90 F89 -48.3(7) . . . . ? F86A F86B F90 C85 -38(2) . . . . ?