# Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Org.Biomol.Chem. _journal_coden_Cambridge 0177 _publ_contact_author_name 'Peter Kundig' _publ_contact_author_email PETER.KUNDIG@UNIGE.CH _publ_section_title ; Asymmetric ruthenium-catalysed 1,4-additions of aryl thiols to enones ; loop_ _publ_author_name 'Peter Kundig' 'Andrei Badoiu' 'Gerald Bernardinelli' 'Celine Besnard' # Attachment 'B918877K - complex 22 - no disorder.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 747701' _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # Hand-made tables can be put in the cif. The number of columns # is set in the loop header. # The contants of each column can either be a piece of text # without any spaces (eg a number) or other text enclosed in " " # Remove the leading # in the following example #geom_extra_table_head_A #; #Table 2. #Molecular parameters deviating most from MOGUL averages #; # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 #_geom_extra_tableA_col_4 # #Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" #N5-C6-C4 129 124 "7 (\%)" #C3-O10-C2 105 109 "2 (\%)" #C6-O7 1.25 1.22 ".02 (\%A)" # # End of 'script/refcif-b.dat' #end of refcif _cell_length_a 11.3765(3) _cell_length_b 20.5459(5) _cell_length_c 14.0307(3) _cell_angle_alpha 90 _cell_angle_beta 108.148(2) _cell_angle_gamma 90 _cell_volume 3116.40(13) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21 1 ' _symmetry_space_group_name_Hall 'P 2yb ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Sb -0.5866 1.5461 19.6418 5.3034 19.0455 0.4607 5.0371 27.9074 2.6827 75.2825 4.5909 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C96 H5 F52 O6 P4 Ru2 Sb2 # Dc = 3.00 Fooo = 1608.00 Mu = 16.78 M = 2811.52 # Found Formula = C61 H39 F26 O5 P2 Ru1 Sb1 # Dc = 1.74 FOOO = 1608.00 Mu = 8.54 M = 1630.69 _chemical_formula_sum 'C61 H41 F26 O5 P2 Ru1 Sb1' _chemical_formula_moiety 'C49 H25 F20 O3 P2 Ru, 2(C6 H8 O), F6 Sb ' _chemical_compound_source ? _chemical_formula_weight 1632.71 _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 2 _cell_measurement_theta_max 30 _cell_measurement_temperature 200 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_min 0.25 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_max 0.4 _exptl_crystal_density_diffrn 1.738 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1608 _exptl_absorpt_coefficient_mu 0.854 # Sheldrick geometric approximatio 1.00 1.00 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.8068 _exptl_absorpt_correction_T_max 0.9191 _exptl_absorpt_process_details 'STOE XAREA' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'USER DEFINED DATA COLLECTION' _computing_cell_refinement 'USER DEFINED CELL REFINEMENT' _computing_data_reduction 'USER DEFINED DATA REDUCTION' _computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 55 _diffrn_source_current 35 _diffrn_source_power 1.93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_ambient_temperature 200 _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 1057 frames, detector distance = 94 mm ; _diffrn_reflns_number 182349 _reflns_number_total 17612 _diffrn_reflns_av_R_equivalents 0.038 # Number of reflections with Friedels Law is 9269 # Number of reflections without Friedels Law is 17612 # Theoretical number of reflections is about 5875 _diffrn_reflns_theta_min 1.884 _diffrn_reflns_theta_max 30.051 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 29.447 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _reflns_limit_h_min -16 _reflns_limit_h_max 15 _reflns_limit_k_min -28 _reflns_limit_k_max 27 _reflns_limit_l_min 0 _reflns_limit_l_max 19 _oxford_diffrn_Wilson_B_factor 2.47 _oxford_diffrn_Wilson_scale 129.24 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.95 _refine_diff_density_max 0.74 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-1.0\s(I) _refine_ls_number_reflns 11500 _refine_ls_number_restraints 1 _refine_ls_number_parameters 866 _oxford_refine_ls_R_factor_ref 0.0201 _refine_ls_wR_factor_ref 0.0381 _refine_ls_goodness_of_fit_ref 0.9849 _refine_ls_shift/su_max 0.002251 # The values computed from all data _oxford_reflns_number_all 11504 _refine_ls_R_factor_all 0.0201 _refine_ls_wR_factor_all 0.0382 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 10974 _refine_ls_R_factor_gt 0.0186 _refine_ls_wR_factor_gt 0.0376 # The Flack parameter was determined before Friedel pairs were merged _refine_ls_abs_structure_Flack 0.025(7) _refine_ls_abs_structure_details 'Flack (1983), 8343 Friedel-pairs' # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration ad _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.32 1.53 0.425 ; # Insert your own references if required - in alphabetical order _publ_section_references ; User-defined data collection reference User defined data reduction User defined cell refinement Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Sheldrick, G. M. (2008). Acta Cryst A64, 112-122. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens Sb1 Sb 0.762150(15) 0.41958(2) 0.748173(12) 0.0360 1.0000 Uani . . . . . . . Ru2 Ru 1.128894(16) 0.73242(2) 0.898295(13) 0.0255 1.0000 Uani . . . . . . . P1 P 1.11813(5) 0.66732(3) 0.76734(4) 0.0250 1.0000 Uani . . . . . . . P2 P 1.09702(5) 0.64746(3) 0.98927(4) 0.0240 1.0000 Uani . . . . . . . F4 F 1.03537(14) 0.53620(7) 1.10576(11) 0.0420 1.0000 Uani . . . . . . . F5 F 0.83595(13) 0.67273(8) 0.83035(11) 0.0433 1.0000 Uani . . . . . . . C6 C 1.0898(3) 0.81950(14) 0.9792(2) 0.0485 1.0000 Uani . . . . . . . F7 F 1.34021(13) 0.63422(8) 1.17155(11) 0.0448 1.0000 Uani . . . . . . . O8 O 1.19030(14) 0.58699(8) 1.00529(12) 0.0287 1.0000 Uani . . . . . . . F9 F 0.87970(14) 0.58023(8) 0.70036(12) 0.0472 1.0000 Uani . . . . . . . F13 F 1.33520(16) 0.76854(8) 0.79291(13) 0.0509 1.0000 Uani . . . . . . . F15 F 0.81808(17) 0.48311(8) 1.09265(13) 0.0520 1.0000 Uani . . . . . . . F16 F 1.15578(16) 0.58429(8) 0.59978(11) 0.0468 1.0000 Uani . . . . . . . F17 F 0.97289(18) 0.74773(9) 1.28127(13) 0.0648 1.0000 Uani . . . . . . . F18 F 1.05814(16) 0.76552(8) 0.60047(13) 0.0520 1.0000 Uani . . . . . . . F19 F 0.88941(16) 0.47127(9) 0.82986(13) 0.0551 1.0000 Uani . . . . . . . O20 O 1.11408(14) 0.59039(7) 0.78497(11) 0.0279 1.0000 Uani . . . . . . . F21 F 0.86367(19) 0.77247(10) 0.43435(14) 0.0677 1.0000 Uani . . . . . . . F23 F 1.38035(18) 0.67096(11) 1.35960(13) 0.0700 1.0000 Uani . . . . . . . F24 F 0.6355(2) 0.36664(12) 0.67148(17) 0.0823 1.0000 Uani . . . . . . . F25 F 0.92970(14) 0.71352(8) 1.09115(12) 0.0465 1.0000 Uani . . . . . . . F26 F 0.8663(2) 0.34772(10) 0.78493(16) 0.0746 1.0000 Uani . . . . . . . F27 F 0.65972(18) 0.49263(10) 0.71622(17) 0.0685 1.0000 Uani . . . . . . . C28 C 1.2181(2) 0.55291(11) 0.84779(16) 0.0261 1.0000 Uani . . . . . . . C29 C 1.1303(2) 0.66955(12) 1.12245(17) 0.0284 1.0000 Uani . . . . . . . F31 F 0.62219(14) 0.61783(10) 0.81941(13) 0.0554 1.0000 Uani . . . . . . . F32 F 1.51775(18) 0.76392(11) 0.71553(16) 0.0767 1.0000 Uani . . . . . . . F33 F 1.3390(2) 0.58280(11) 0.52158(15) 0.0753 1.0000 Uani . . . . . . . C34 C 1.2384(2) 0.49777(11) 0.78407(17) 0.0272 1.0000 Uani . . . . . . . F35 F 0.69038(15) 0.58810(10) 0.53405(14) 0.0630 1.0000 Uani . . . . . . . C36 C 0.9464(2) 0.60702(12) 0.96826(17) 0.0287 1.0000 Uani . . . . . . . C37 C 0.9686(2) 0.72021(12) 0.58605(18) 0.0354 1.0000 Uani . . . . . . . C42 C 0.7189(2) 0.54973(14) 0.9559(2) 0.0397 1.0000 Uani . . . . . . . F43 F 0.67744(18) 0.68497(12) 0.40110(14) 0.0779 1.0000 Uani . . . . . . . F45 F 1.1983(2) 0.72713(13) 1.41825(12) 0.0785 1.0000 Uani . . . . . . . C46 C 0.8811(2) 0.62824(12) 0.63679(18) 0.0330 1.0000 Uani . . . . . . . C47 C 0.8379(2) 0.62533(12) 0.89628(17) 0.0318 1.0000 Uani . . . . . . . F48 F 0.60994(15) 0.52354(9) 0.95115(14) 0.0588 1.0000 Uani . . . . . . . C51 C 1.2682(3) 0.68003(15) 1.2933(2) 0.0457 1.0000 Uani . . . . . . . C53 C 0.9783(3) 0.79565(13) 0.8156(2) 0.0432 1.0000 Uani . . . . . . . C54 C 1.3654(3) 0.44169(14) 0.7027(2) 0.0496 1.0000 Uani . . . . . . . C56 C 0.9798(2) 0.67178(11) 0.65682(17) 0.0292 1.0000 Uani . . . . . . . C57 C 1.2455(2) 0.66101(13) 1.19509(18) 0.0349 1.0000 Uani . . . . . . . C58 C 1.1831(2) 0.53154(11) 0.93946(16) 0.0268 1.0000 Uani . . . . . . . C59 C 1.2706(2) 0.48064(12) 0.99931(18) 0.0314 1.0000 Uani . . . . . . . C60 C 1.4744(3) 0.44808(19) 1.0980(3) 0.0618 1.0000 Uani . . . . . . . C61 C 1.4138(2) 0.71991(11) 1.01918(17) 0.0315 1.0000 Uani . . . . . . . C62 C 1.2314(3) 0.41710(15) 0.9983(2) 0.0488 1.0000 Uani . . . . . . . C63 C 1.2702(3) 0.40009(13) 0.6579(2) 0.0467 1.0000 Uani . . . . . . . C65 C 0.9357(2) 0.55755(12) 1.03338(18) 0.0323 1.0000 Uani . . . . . . . C66 C 0.8679(3) 0.72489(16) 0.50023(18) 0.0459 1.0000 Uani . . . . . . . C68 C 0.7253(2) 0.59723(14) 0.88968(19) 0.0380 1.0000 Uani . . . . . . . C69 C 1.1415(2) 0.45540(12) 0.73871(19) 0.0335 1.0000 Uani . . . . . . . C70 C 1.2402(2) 0.67307(12) 0.70571(17) 0.0313 1.0000 Uani . . . . . . . C72 C 1.3403(3) 0.62725(17) 0.5913(2) 0.0503 1.0000 Uani . . . . . . . C73 C 1.2458(3) 0.62821(13) 0.63350(18) 0.0379 1.0000 Uani . . . . . . . C75 C 0.8240(2) 0.52915(13) 1.0276(2) 0.0373 1.0000 Uani . . . . . . . C76 C 1.5310(2) 0.68888(15) 1.0255(2) 0.0497 1.0000 Uani . . . . . . . C77 C 1.1579(2) 0.40636(13) 0.6764(2) 0.0411 1.0000 Uani . . . . . . . C78 C 0.7744(3) 0.68028(17) 0.4828(2) 0.0493 1.0000 Uani . . . . . . . C79 C 1.3505(2) 0.49065(13) 0.7664(2) 0.0380 1.0000 Uani . . . . . . . C81 C 1.0630(3) 0.71913(14) 1.2538(2) 0.0441 1.0000 Uani . . . . . . . C82 C 0.7816(3) 0.63155(15) 0.5511(2) 0.0434 1.0000 Uani . . . . . . . C85 C 1.4295(3) 0.71880(16) 0.6886(2) 0.0504 1.0000 Uani . . . . . . . C86 C 1.0422(2) 0.70025(13) 1.15613(18) 0.0342 1.0000 Uani . . . . . . . C87 C 1.4326(3) 0.67273(18) 0.6191(2) 0.0553 1.0000 Uani . . . . . . . C88 C 1.1757(3) 0.70903(15) 1.3224(2) 0.0502 1.0000 Uani . . . . . . . C89 C 1.4155(2) 0.77344(14) 1.0904(2) 0.0430 1.0000 Uani . . . . . . . C90 C 1.1579(3) 0.84041(13) 0.9164(3) 0.0513 1.0000 Uani . . . . . . . C92 C 1.3131(4) 0.36881(16) 1.0464(3) 0.0695 1.0000 Uani . . . . . . . C93 C 1.5201(3) 0.7688(2) 1.1866(3) 0.0667 1.0000 Uani . . . . . . . C94 C 1.0897(3) 0.82706(13) 0.8164(2) 0.0493 1.0000 Uani . . . . . . . C98 C 1.4351(4) 0.3849(2) 1.0964(3) 0.0727 1.0000 Uani . . . . . . . C99 C 1.3931(2) 0.49595(15) 1.0500(2) 0.0435 1.0000 Uani . . . . . . . C104 C 1.6434(3) 0.75815(17) 1.1696(2) 0.0576 1.0000 Uani . . . . . . . C105 C 1.6359(3) 0.70682(18) 1.0941(3) 0.0630 1.0000 Uani . . . . . . . C140 C 1.3337(2) 0.71963(13) 0.73003(19) 0.0383 1.0000 Uani . . . . . . . O160 O 1.31935(14) 0.70164(8) 0.95275(12) 0.0311 1.0000 Uani . . . . . . . C172 C 0.9780(3) 0.79226(14) 0.9158(2) 0.0439 1.0000 Uani . . . . . . . F1 F 0.70742(16) 0.40549(9) 0.85939(13) 0.0590 1.0000 Uani . . . . . . . F2 F 0.81828(18) 0.43446(11) 0.63889(13) 0.0672 1.0000 Uani . . . . . . . F3 F 1.5240(2) 0.67273(14) 0.57920(17) 0.0883 1.0000 Uani . . . . . . . C2 C 0.2579(4) 0.4181(2) 0.2945(3) 0.0795 1.0000 Uani . . . . . . . C10 C 0.3111(4) 0.4806(2) 0.3011(4) 0.0939 1.0000 Uani . . . . . . . C5 C 0.4424(4) 0.4883(2) 0.3589(3) 0.0767 1.0000 Uani . . . . . . . C7 C 0.4855(4) 0.4427(3) 0.4394(4) 0.1179 1.0000 Uani . . . . . . . C4 C 0.4220(4) 0.3889(2) 0.4514(3) 0.0874 1.0000 Uani . . . . . . . C1 C 0.2998(4) 0.3745(2) 0.3818(3) 0.0692 1.0000 Uani . . . . . . . O2 O 0.2384(3) 0.32890(16) 0.3936(2) 0.1028 1.0000 Uani . . . . . . . O3 O 0.8569(3) 0.60716(14) 0.2268(2) 0.0846 1.0000 Uani . . . . . . . C3 C 0.8743(3) 0.56754(18) 0.2936(3) 0.0587 1.0000 Uani . . . . . . . C12 C 1.0006(4) 0.5507(2) 0.3556(3) 0.0813 1.0000 Uani . . . . . . . C11 C 0.7747(4) 0.5357(2) 0.3180(4) 0.0827 1.0000 Uani . . . . . . . C13 C 1.0149(4) 0.4853(3) 0.3998(4) 0.0982 1.0000 Uani . . . . . . . C8 C 0.9204(5) 0.4669(3) 0.4467(4) 0.1127 1.0000 Uani . . . . . . . C9 C 0.7995(5) 0.4883(4) 0.3868(6) 0.1574 1.0000 Uani . . . . . . . H61 H 1.1131 0.8245 1.0524 0.0567 1.0000 Uiso R . . . . . . H281 H 1.2878 0.5807 0.8675 0.0295 1.0000 Uiso R . . . . . . H531 H 0.9120 0.7825 0.7572 0.0492 1.0000 Uiso R . . . . . . H541 H 1.4415 0.4372 0.6901 0.0619 1.0000 Uiso R . . . . . . H581 H 1.0998 0.5146 0.9173 0.0306 1.0000 Uiso R . . . . . . H601 H 1.5557 0.4594 1.1337 0.0744 1.0000 Uiso R . . . . . . H621 H 1.1488 0.4077 0.9632 0.0602 1.0000 Uiso R . . . . . . H631 H 1.2804 0.3662 0.6158 0.0574 1.0000 Uiso R . . . . . . H691 H 1.0664 0.4599 0.7489 0.0416 1.0000 Uiso R . . . . . . H761 H 1.5279 0.6574 0.9787 0.0587 1.0000 Uiso R . . . . . . H771 H 1.0936 0.3780 0.6452 0.0490 1.0000 Uiso R . . . . . . H791 H 1.4163 0.5186 0.7986 0.0446 1.0000 Uiso R . . . . . . H891 H 1.4267 0.8130 1.0562 0.0508 1.0000 Uiso R . . . . . . H892 H 1.3359 0.7779 1.1022 0.0510 1.0000 Uiso R . . . . . . H901 H 1.2387 0.8584 0.9377 0.0597 1.0000 Uiso R . . . . . . H921 H 1.2866 0.3255 1.0444 0.0880 1.0000 Uiso R . . . . . . H931 H 1.5244 0.8090 1.2257 0.0770 1.0000 Uiso R . . . . . . H932 H 1.5026 0.7299 1.2238 0.0784 1.0000 Uiso R . . . . . . H941 H 1.1125 0.8392 0.7586 0.0604 1.0000 Uiso R . . . . . . H981 H 1.4902 0.3530 1.1278 0.0911 1.0000 Uiso R . . . . . . H991 H 1.4169 0.5396 1.0495 0.0511 1.0000 Uiso R . . . . . . H1041 H 1.7058 0.7457 1.2328 0.0649 1.0000 Uiso R . . . . . . H1042 H 1.6680 0.7976 1.1452 0.0654 1.0000 Uiso R . . . . . . H1051 H 1.7087 0.6851 1.0956 0.0741 1.0000 Uiso R . . . . . . H1721 H 0.9103 0.7758 0.9368 0.0526 1.0000 Uiso R . . . . . . H51 H 0.4561 0.5326 0.3869 0.0966 1.0000 Uiso R . . . . . . H52 H 0.4891 0.4798 0.3128 0.0953 1.0000 Uiso R . . . . . . H71 H 0.5635 0.4516 0.4867 0.1307 1.0000 Uiso R . . . . . . H41 H 0.4553 0.3601 0.5056 0.0978 1.0000 Uiso R . . . . . . H121 H 1.0238 0.5827 0.4120 0.0942 1.0000 Uiso R . . . . . . H122 H 1.0576 0.5573 0.3156 0.0951 1.0000 Uiso R . . . . . . H111 H 0.6978 0.5481 0.2867 0.1008 1.0000 Uiso R . . . . . . H131 H 1.0971 0.4793 0.4501 0.1124 1.0000 Uiso R . . . . . . H132 H 1.0033 0.4543 0.3423 0.1123 1.0000 Uiso R . . . . . . H81 H 0.9422 0.4854 0.5129 0.1392 1.0000 Uiso R . . . . . . H82 H 0.9165 0.4195 0.4496 0.1381 1.0000 Uiso R . . . . . . H91 H 0.7333 0.4676 0.3962 0.1983 1.0000 Uiso R . . . . . . H101 H 0.2656 0.5084 0.3308 0.1114 1.0000 Uiso R . . . . . . H102 H 0.3006 0.4946 0.2348 0.1114 1.0000 Uiso R . . . . . . H21 H 0.1715 0.4241 0.2812 0.0926 1.0000 Uiso R . . . . . . H22 H 0.2719 0.3971 0.2391 0.0926 1.0000 Uiso R . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sb1 0.03599(9) 0.03686(9) 0.03440(8) 0.00544(7) 0.00978(7) -0.00499(8) Ru2 0.02861(9) 0.02130(8) 0.02562(8) -0.00141(7) 0.00692(7) 0.00222(7) P1 0.0294(3) 0.0215(3) 0.0230(3) 0.0006(2) 0.0067(2) -0.0001(2) P2 0.0221(3) 0.0265(3) 0.0226(3) -0.0001(2) 0.0055(2) 0.0020(2) F4 0.0390(8) 0.0399(9) 0.0424(9) 0.0127(7) 0.0059(7) 0.0005(7) F5 0.0342(8) 0.0538(10) 0.0356(8) 0.0121(7) 0.0016(6) 0.0004(7) C6 0.0629(19) 0.0322(15) 0.0465(16) -0.0092(12) 0.0113(14) 0.0172(13) F7 0.0300(8) 0.0597(10) 0.0385(8) -0.0037(7) 0.0019(6) 0.0031(7) O8 0.0277(8) 0.0280(8) 0.0274(8) -0.0005(6) 0.0045(6) 0.0055(6) F9 0.0402(9) 0.0449(9) 0.0492(9) 0.0154(7) 0.0034(7) -0.0096(7) F13 0.0592(10) 0.0480(10) 0.0533(10) -0.0143(8) 0.0289(8) -0.0238(8) F15 0.0623(11) 0.0387(9) 0.0608(11) 0.0053(8) 0.0275(9) -0.0127(8) F16 0.0637(10) 0.0418(9) 0.0343(8) -0.0115(7) 0.0143(7) -0.0068(8) F17 0.0792(13) 0.0712(14) 0.0598(11) -0.0191(9) 0.0448(10) 0.0039(10) F18 0.0613(11) 0.0395(9) 0.0563(10) 0.0174(8) 0.0200(8) -0.0013(8) F19 0.0425(9) 0.0667(12) 0.0549(11) -0.0128(9) 0.0135(8) -0.0149(8) O20 0.0301(8) 0.0212(8) 0.0274(8) 0.0024(6) 0.0017(6) 0.0021(6) F21 0.0799(13) 0.0754(14) 0.0498(11) 0.0397(10) 0.0228(10) 0.0294(11) F23 0.0625(12) 0.0964(15) 0.0333(9) -0.0023(9) -0.0109(8) -0.0013(11) F24 0.0795(15) 0.0886(17) 0.0709(14) -0.0205(12) 0.0120(12) -0.0476(13) F25 0.0371(8) 0.0577(11) 0.0456(9) -0.0065(7) 0.0144(7) 0.0112(7) F26 0.1034(17) 0.0526(12) 0.0736(13) 0.0109(10) 0.0357(12) 0.0355(12) F27 0.0527(11) 0.0655(13) 0.0848(15) 0.0305(11) 0.0176(10) 0.0155(10) C28 0.0238(11) 0.0231(11) 0.0279(11) 0.0002(9) 0.0031(9) 0.0005(9) C29 0.0318(12) 0.0281(12) 0.0254(11) -0.0009(9) 0.0093(9) -0.0027(9) F31 0.0267(8) 0.0742(13) 0.0554(10) -0.0002(9) -0.0015(7) 0.0028(8) F32 0.0590(12) 0.1052(17) 0.0763(14) -0.0078(12) 0.0361(11) -0.0350(11) F33 0.1024(16) 0.0796(14) 0.0609(12) -0.0177(10) 0.0503(12) 0.0085(12) C34 0.0306(12) 0.0226(12) 0.0269(11) -0.0003(9) 0.0070(9) 0.0017(9) F35 0.0378(9) 0.0729(13) 0.0644(12) -0.0075(10) -0.0040(8) -0.0112(8) C36 0.0258(11) 0.0314(12) 0.0290(11) -0.0042(10) 0.0086(9) -0.0027(9) C37 0.0453(14) 0.0282(14) 0.0350(13) 0.0049(10) 0.0159(11) 0.0029(10) C42 0.0304(13) 0.0432(15) 0.0478(15) -0.0112(12) 0.0158(11) -0.0087(11) F43 0.0550(11) 0.1208(19) 0.0397(10) 0.0133(11) -0.0115(9) 0.0213(12) F45 0.1124(16) 0.0938(15) 0.0284(8) -0.0151(11) 0.0204(9) 0.0022(15) C46 0.0350(13) 0.0322(13) 0.0300(12) 0.0027(10) 0.0075(10) 0.0039(10) C47 0.0312(12) 0.0346(13) 0.0283(12) -0.0014(10) 0.0075(10) 0.0012(10) F48 0.0349(9) 0.0723(13) 0.0732(12) -0.0090(10) 0.0225(8) -0.0205(8) C51 0.0504(16) 0.0508(17) 0.0283(13) 0.0006(12) 0.0012(12) -0.0058(13) C53 0.0483(16) 0.0341(15) 0.0405(15) -0.0011(11) 0.0042(12) 0.0187(12) C54 0.0364(15) 0.0541(19) 0.0619(19) -0.0120(14) 0.0206(14) 0.0062(12) C56 0.0369(13) 0.0261(12) 0.0235(11) 0.0001(9) 0.0076(9) 0.0045(10) C57 0.0361(13) 0.0367(14) 0.0299(12) 0.0026(10) 0.0072(10) -0.0025(11) C58 0.0268(11) 0.0238(12) 0.0296(11) -0.0007(9) 0.0083(9) 0.0021(9) C59 0.0361(13) 0.0330(13) 0.0294(12) 0.0050(10) 0.0164(10) 0.0094(10) C60 0.0444(17) 0.089(3) 0.0525(19) 0.0210(17) 0.0154(15) 0.0262(17) C61 0.0298(11) 0.0309(14) 0.0343(12) 0.0009(10) 0.0108(10) -0.0023(9) C62 0.0549(16) 0.0336(14) 0.0633(17) 0.0142(15) 0.0262(14) 0.0075(15) C63 0.0516(17) 0.0384(16) 0.0549(17) -0.0138(12) 0.0237(14) 0.0038(12) C65 0.0326(12) 0.0317(13) 0.0311(12) -0.0009(10) 0.0080(10) 0.0001(10) C66 0.0586(17) 0.0510(18) 0.0294(12) 0.0167(13) 0.0154(11) 0.0228(15) C68 0.0238(12) 0.0504(17) 0.0359(13) -0.0092(12) 0.0037(10) 0.0019(11) C69 0.0306(12) 0.0270(13) 0.0454(15) -0.0058(10) 0.0153(11) -0.0049(10) C70 0.0356(13) 0.0330(13) 0.0267(11) 0.0008(9) 0.0116(10) 0.0007(10) C72 0.0610(19) 0.062(2) 0.0339(15) -0.0014(13) 0.0238(14) 0.0135(15) C73 0.0459(15) 0.0404(15) 0.0279(12) -0.0002(10) 0.0123(11) 0.0008(12) C75 0.0431(14) 0.0321(14) 0.0408(14) -0.0033(11) 0.0193(12) -0.0066(11) C76 0.0336(14) 0.0553(19) 0.0593(19) -0.0133(14) 0.0134(13) 0.0036(12) C77 0.0417(14) 0.0323(15) 0.0493(15) -0.0122(11) 0.0140(12) -0.0060(11) C78 0.0418(16) 0.070(2) 0.0290(14) 0.0024(13) 0.0006(12) 0.0158(14) C79 0.0270(12) 0.0411(15) 0.0438(14) -0.0032(12) 0.0081(11) -0.0012(11) C81 0.0596(17) 0.0410(17) 0.0397(14) -0.0052(11) 0.0269(13) -0.0013(13) C82 0.0367(14) 0.0517(17) 0.0370(15) -0.0061(12) 0.0046(11) 0.0023(12) C85 0.0411(15) 0.072(2) 0.0416(15) 0.0048(14) 0.0174(12) -0.0112(14) C86 0.0355(13) 0.0368(13) 0.0327(13) -0.0010(10) 0.0140(10) -0.0017(10) C87 0.0532(18) 0.078(2) 0.0446(17) 0.0065(16) 0.0298(15) 0.0105(17) C88 0.075(2) 0.0513(18) 0.0240(13) -0.0067(11) 0.0144(13) -0.0074(15) C89 0.0388(15) 0.0435(16) 0.0426(15) -0.0103(12) 0.0065(12) -0.0031(12) C90 0.0582(18) 0.0206(14) 0.071(2) -0.0047(13) 0.0136(16) 0.0011(12) C92 0.083(3) 0.0387(19) 0.098(3) 0.0327(18) 0.045(2) 0.0213(17) C93 0.0517(19) 0.085(3) 0.057(2) -0.0274(18) 0.0080(16) -0.0098(18) C94 0.072(2) 0.0263(14) 0.0522(17) 0.0117(12) 0.0237(15) 0.0150(13) C98 0.081(3) 0.070(3) 0.079(3) 0.044(2) 0.042(2) 0.049(2) C99 0.0334(13) 0.0514(17) 0.0452(15) 0.0115(13) 0.0113(12) 0.0096(12) C104 0.0390(16) 0.075(2) 0.0490(17) -0.0028(16) -0.0001(13) -0.0164(15) C105 0.0315(15) 0.076(2) 0.076(2) -0.0071(18) 0.0091(15) 0.0030(14) C140 0.0414(14) 0.0425(17) 0.0331(13) -0.0030(11) 0.0144(11) -0.0041(11) O160 0.0279(8) 0.0327(9) 0.0318(9) -0.0040(7) 0.0082(7) -0.0003(7) C172 0.0457(16) 0.0380(16) 0.0474(16) -0.0012(12) 0.0134(13) 0.0164(12) F1 0.0641(11) 0.0667(13) 0.0566(10) 0.0139(9) 0.0338(9) -0.0032(9) F2 0.0766(13) 0.0899(17) 0.0425(10) 0.0044(10) 0.0290(9) -0.0135(11) F3 0.0672(13) 0.141(2) 0.0779(15) -0.0071(14) 0.0534(12) -0.0023(14) C2 0.073(2) 0.102(3) 0.058(2) -0.009(2) 0.0119(18) -0.026(3) C10 0.078(3) 0.097(4) 0.105(4) 0.015(3) 0.025(3) -0.023(3) C5 0.076(3) 0.094(3) 0.066(2) -0.014(2) 0.031(2) -0.034(2) C7 0.072(3) 0.157(5) 0.095(3) 0.029(3) -0.017(2) -0.056(3) C4 0.079(3) 0.113(4) 0.055(2) 0.011(2) -0.001(2) -0.023(3) C1 0.074(2) 0.087(3) 0.0448(18) -0.0144(18) 0.0164(17) -0.031(2) O2 0.115(2) 0.110(3) 0.0714(18) 0.0037(17) 0.0124(17) -0.060(2) O3 0.097(2) 0.0725(19) 0.0803(19) 0.0142(15) 0.0217(16) 0.0001(15) C3 0.068(2) 0.063(2) 0.0450(17) -0.0047(16) 0.0165(16) -0.0030(17) C12 0.070(3) 0.100(3) 0.067(2) 0.017(2) 0.011(2) -0.009(2) C11 0.059(2) 0.095(3) 0.100(3) 0.014(3) 0.032(2) 0.005(2) C13 0.076(3) 0.115(4) 0.094(3) 0.024(3) 0.012(3) 0.004(3) C8 0.117(4) 0.140(5) 0.098(4) 0.056(3) 0.057(3) 0.031(3) C9 0.080(4) 0.203(7) 0.207(7) 0.104(6) 0.071(4) -0.009(4) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.131377(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sb1 . F19 . 1.8718(16) yes Sb1 . F24 . 1.8577(19) yes Sb1 . F26 . 1.8625(19) yes Sb1 . F27 . 1.8671(19) yes Sb1 . F1 . 1.8740(16) yes Sb1 . F2 . 1.8607(16) yes Ru2 . P1 . 2.2449(6) yes Ru2 . P2 . 2.2575(6) yes Ru2 . C6 . 2.237(3) yes Ru2 . C53 . 2.175(3) yes Ru2 . C90 . 2.246(3) yes Ru2 . C94 . 2.232(3) yes Ru2 . O160 . 2.1557(16) yes Ru2 . C172 . 2.187(3) yes P1 . O20 . 1.6027(15) yes P1 . C56 . 1.835(2) yes P1 . C70 . 1.854(2) yes P2 . O8 . 1.6037(16) yes P2 . C29 . 1.844(2) yes P2 . C36 . 1.843(2) yes F4 . C65 . 1.339(3) yes F5 . C47 . 1.339(3) yes C6 . C90 . 1.411(5) yes C6 . C172 . 1.420(4) yes C6 . H61 . 0.982 no F7 . C57 . 1.340(3) yes O8 . C58 . 1.453(3) yes F9 . C46 . 1.333(3) yes F13 . C140 . 1.334(3) yes F15 . C75 . 1.331(3) yes F16 . C73 . 1.336(3) yes F17 . C81 . 1.338(3) yes F18 . C37 . 1.348(3) yes O20 . C28 . 1.456(3) yes F21 . C66 . 1.336(3) yes F23 . C51 . 1.338(3) yes F25 . C86 . 1.347(3) yes C28 . C34 . 1.505(3) yes C28 . C58 . 1.525(3) yes C28 . H281 . 0.946 no C29 . C57 . 1.398(3) yes C29 . C86 . 1.386(3) yes F31 . C68 . 1.344(3) yes F32 . C85 . 1.332(3) yes F33 . C72 . 1.335(3) yes C34 . C69 . 1.393(3) yes C34 . C79 . 1.381(3) yes F35 . C82 . 1.332(3) yes C36 . C47 . 1.382(3) yes C36 . C65 . 1.397(3) yes C37 . C56 . 1.383(3) yes C37 . C66 . 1.383(4) yes C42 . F48 . 1.334(3) yes C42 . C68 . 1.365(4) yes C42 . C75 . 1.368(4) yes F43 . C78 . 1.324(3) yes F45 . C88 . 1.341(3) yes C46 . C56 . 1.394(3) yes C46 . C82 . 1.373(4) yes C47 . C68 . 1.382(3) yes C51 . C57 . 1.377(4) yes C51 . C88 . 1.377(4) yes C53 . C94 . 1.420(4) yes C53 . C172 . 1.408(4) yes C53 . H531 . 0.964 no C54 . C63 . 1.369(4) yes C54 . C79 . 1.391(4) yes C54 . H541 . 0.940 no C58 . C59 . 1.507(3) yes C58 . H581 . 0.966 no C59 . C62 . 1.378(4) yes C59 . C99 . 1.389(4) yes C60 . C98 . 1.371(5) yes C60 . C99 . 1.374(4) yes C60 . H601 . 0.934 no C61 . C76 . 1.455(3) yes C61 . C89 . 1.482(3) yes C61 . O160 . 1.241(3) yes C62 . C92 . 1.383(4) yes C62 . H621 . 0.934 no C63 . C77 . 1.387(4) yes C63 . H631 . 0.943 no C65 . C75 . 1.377(3) yes C66 . C78 . 1.367(4) yes C69 . C77 . 1.384(3) yes C69 . H691 . 0.914 no C70 . C73 . 1.386(3) yes C70 . C140 . 1.392(4) yes C72 . C73 . 1.380(4) yes C72 . C87 . 1.368(5) yes C76 . C105 . 1.331(4) yes C76 . H761 . 0.914 no C77 . H771 . 0.932 no C78 . C82 . 1.371(4) yes C79 . H791 . 0.940 no C81 . C86 . 1.372(4) yes C81 . C88 . 1.358(4) yes C85 . C87 . 1.368(4) yes C85 . C140 . 1.386(4) yes C87 . F3 . 1.325(3) yes C89 . C93 . 1.499(4) yes C89 . H891 . 0.973 no C89 . H892 . 0.974 no C90 . C94 . 1.402(4) yes C90 . H901 . 0.948 no C92 . C98 . 1.386(6) yes C92 . H921 . 0.937 no C93 . C104 . 1.511(4) yes C93 . H931 . 0.983 no C93 . H932 . 1.009 no C94 . H941 . 0.959 no C98 . H981 . 0.919 no C99 . H991 . 0.938 no C104 . C105 . 1.479(5) yes C104 . H1041 . 0.981 no C104 . H1042 . 0.955 no C105 . H1051 . 0.935 no C172 . H1721 . 0.967 no C2 . C10 . 1.411(6) yes C2 . C1 . 1.472(5) yes C2 . H21 . 0.950 no C2 . H22 . 0.944 no C10 . C5 . 1.469(5) yes C10 . H101 . 0.950 no C10 . H102 . 0.945 no C5 . C7 . 1.431(6) yes C5 . H51 . 0.985 no C5 . H52 . 0.972 no C7 . C4 . 1.359(6) yes C7 . H71 . 0.945 no C4 . C1 . 1.459(5) yes C4 . H41 . 0.946 no C1 . O2 . 1.210(4) yes O3 . C3 . 1.210(4) yes C3 . C12 . 1.470(5) yes C3 . C11 . 1.439(5) yes C12 . C13 . 1.467(6) yes C12 . H121 . 1.000 no C12 . H122 . 0.990 no C11 . C9 . 1.338(7) yes C11 . H111 . 0.886 no C13 . C8 . 1.474(6) yes C13 . H131 . 0.989 no C13 . H132 . 1.005 no C8 . C9 . 1.439(7) yes C8 . H81 . 0.962 no C8 . H82 . 0.976 no C9 . H91 . 0.910 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag F19 . Sb1 . F24 . 177.80(10) yes F19 . Sb1 . F26 . 88.64(10) yes F24 . Sb1 . F26 . 90.45(11) yes F19 . Sb1 . F27 . 89.82(9) yes F24 . Sb1 . F27 . 91.04(11) yes F26 . Sb1 . F27 . 177.90(11) yes F19 . Sb1 . F1 . 88.39(8) yes F24 . Sb1 . F1 . 89.60(9) yes F26 . Sb1 . F1 . 89.69(9) yes F27 . Sb1 . F1 . 88.84(9) yes F19 . Sb1 . F2 . 90.74(8) yes F24 . Sb1 . F2 . 91.27(10) yes F26 . Sb1 . F2 . 90.37(9) yes F27 . Sb1 . F2 . 91.08(10) yes F1 . Sb1 . F2 . 179.13(9) yes P1 . Ru2 . P2 . 91.41(2) yes P1 . Ru2 . C6 . 157.41(8) yes P2 . Ru2 . C6 . 103.83(8) yes P1 . Ru2 . C53 . 94.95(7) yes P2 . Ru2 . C53 . 121.65(8) yes C6 . Ru2 . C53 . 62.92(11) yes P1 . Ru2 . C90 . 130.52(9) yes P2 . Ru2 . C90 . 138.06(9) yes C6 . Ru2 . C90 . 36.68(12) yes C53 . Ru2 . C90 . 62.22(11) yes P1 . Ru2 . C94 . 98.43(8) yes P2 . Ru2 . C94 . 157.41(8) yes C6 . Ru2 . C94 . 61.65(11) yes C53 . Ru2 . C94 . 37.56(11) yes C90 . Ru2 . C94 . 36.50(11) yes P1 . Ru2 . O160 . 84.71(5) yes P2 . Ru2 . O160 . 83.89(5) yes C6 . Ru2 . O160 . 113.06(9) yes C53 . Ru2 . O160 . 154.44(9) yes C90 . Ru2 . O160 . 98.84(9) yes P1 . Ru2 . C172 . 125.62(8) yes P2 . Ru2 . C172 . 95.80(8) yes C6 . Ru2 . C172 . 37.43(11) yes C53 . Ru2 . C172 . 37.67(10) yes C90 . Ru2 . C172 . 61.63(12) yes C94 . Ru2 . O160 . 117.11(10) yes C94 . Ru2 . C172 . 61.97(12) yes O160 . Ru2 . C172 . 149.62(9) yes Ru2 . P1 . O20 . 117.27(6) yes Ru2 . P1 . C56 . 118.40(8) yes O20 . P1 . C56 . 96.97(10) yes Ru2 . P1 . C70 . 119.07(8) yes O20 . P1 . C70 . 101.33(10) yes C56 . P1 . C70 . 99.91(11) yes Ru2 . P2 . O8 . 117.55(7) yes Ru2 . P2 . C29 . 111.36(8) yes O8 . P2 . C29 . 97.50(10) yes Ru2 . P2 . C36 . 124.27(8) yes O8 . P2 . C36 . 102.40(10) yes C29 . P2 . C36 . 99.23(10) yes Ru2 . C6 . C90 . 72.01(16) yes Ru2 . C6 . C172 . 69.37(15) yes C90 . C6 . C172 . 106.7(3) yes Ru2 . C6 . H61 . 125.6 no C90 . C6 . H61 . 126.8 no C172 . C6 . H61 . 126.4 no P2 . O8 . C58 . 127.91(14) yes P1 . O20 . C28 . 123.90(14) yes O20 . C28 . C34 . 106.53(17) yes O20 . C28 . C58 . 106.60(17) yes C34 . C28 . C58 . 114.39(19) yes O20 . C28 . H281 . 107.8 no C34 . C28 . H281 . 111.1 no C58 . C28 . H281 . 110.0 no P2 . C29 . C57 . 123.92(18) yes P2 . C29 . C86 . 121.02(18) yes C57 . C29 . C86 . 114.9(2) yes C28 . C34 . C69 . 119.8(2) yes C28 . C34 . C79 . 120.5(2) yes C69 . C34 . C79 . 119.7(2) yes P2 . C36 . C47 . 124.66(19) yes P2 . C36 . C65 . 119.30(17) yes C47 . C36 . C65 . 115.8(2) yes F18 . C37 . C56 . 119.5(2) yes F18 . C37 . C66 . 117.7(2) yes C56 . C37 . C66 . 122.8(2) yes F48 . C42 . C68 . 120.0(2) yes F48 . C42 . C75 . 119.9(3) yes C68 . C42 . C75 . 120.2(2) yes F9 . C46 . C56 . 121.1(2) yes F9 . C46 . C82 . 116.3(2) yes C56 . C46 . C82 . 122.5(2) yes C36 . C47 . F5 . 121.5(2) yes C36 . C47 . C68 . 122.3(2) yes F5 . C47 . C68 . 116.2(2) yes F23 . C51 . C57 . 119.8(3) yes F23 . C51 . C88 . 120.4(3) yes C57 . C51 . C88 . 119.8(3) yes Ru2 . C53 . C94 . 73.38(16) yes Ru2 . C53 . C172 . 71.62(15) yes C94 . C53 . C172 . 107.1(3) yes Ru2 . C53 . H531 . 124.3 no C94 . C53 . H531 . 126.5 no C172 . C53 . H531 . 126.2 no C63 . C54 . C79 . 120.6(3) yes C63 . C54 . H541 . 119.7 no C79 . C54 . H541 . 119.7 no P1 . C56 . C46 . 124.25(18) yes P1 . C56 . C37 . 120.38(19) yes C46 . C56 . C37 . 115.4(2) yes C29 . C57 . F7 . 121.0(2) yes C29 . C57 . C51 . 122.4(2) yes F7 . C57 . C51 . 116.6(2) yes C28 . C58 . O8 . 109.43(18) yes C28 . C58 . C59 . 111.63(18) yes O8 . C58 . C59 . 107.05(18) yes C28 . C58 . H581 . 108.7 no O8 . C58 . H581 . 110.1 no C59 . C58 . H581 . 109.9 no C58 . C59 . C62 . 119.7(2) yes C58 . C59 . C99 . 120.8(2) yes C62 . C59 . C99 . 119.3(2) yes C98 . C60 . C99 . 120.2(3) yes C98 . C60 . H601 . 120.6 no C99 . C60 . H601 . 119.2 no C76 . C61 . C89 . 117.7(2) yes C76 . C61 . O160 . 118.4(2) yes C89 . C61 . O160 . 123.8(2) yes C59 . C62 . C92 . 120.5(3) yes C59 . C62 . H621 . 118.0 no C92 . C62 . H621 . 121.5 no C54 . C63 . C77 . 119.9(2) yes C54 . C63 . H631 . 121.0 no C77 . C63 . H631 . 119.0 no C36 . C65 . F4 . 120.6(2) yes C36 . C65 . C75 . 122.5(2) yes F4 . C65 . C75 . 117.0(2) yes C37 . C66 . F21 . 119.7(3) yes C37 . C66 . C78 . 119.8(2) yes F21 . C66 . C78 . 120.6(2) yes F31 . C68 . C47 . 119.8(2) yes F31 . C68 . C42 . 120.4(2) yes C47 . C68 . C42 . 119.8(2) yes C34 . C69 . C77 . 120.0(2) yes C34 . C69 . H691 . 120.7 no C77 . C69 . H691 . 119.3 no P1 . C70 . C73 . 120.69(19) yes P1 . C70 . C140 . 123.76(19) yes C73 . C70 . C140 . 115.5(2) yes F33 . C72 . C73 . 119.5(3) yes F33 . C72 . C87 . 120.6(3) yes C73 . C72 . C87 . 120.0(3) yes C70 . C73 . C72 . 122.9(3) yes C70 . C73 . F16 . 120.2(2) yes C72 . C73 . F16 . 116.9(2) yes C65 . C75 . F15 . 120.3(2) yes C65 . C75 . C42 . 119.4(2) yes F15 . C75 . C42 . 120.3(2) yes C61 . C76 . C105 . 121.4(3) yes C61 . C76 . H761 . 115.9 no C105 . C76 . H761 . 122.7 no C63 . C77 . C69 . 120.0(2) yes C63 . C77 . H771 . 119.2 no C69 . C77 . H771 . 120.8 no C66 . C78 . F43 . 119.9(3) yes C66 . C78 . C82 . 119.4(2) yes F43 . C78 . C82 . 120.7(3) yes C54 . C79 . C34 . 119.8(2) yes C54 . C79 . H791 . 120.8 no C34 . C79 . H791 . 119.4 no F17 . C81 . C86 . 120.1(3) yes F17 . C81 . C88 . 120.2(2) yes C86 . C81 . C88 . 119.7(3) yes C46 . C82 . F35 . 120.5(3) yes C46 . C82 . C78 . 120.1(3) yes F35 . C82 . C78 . 119.4(3) yes F32 . C85 . C87 . 120.0(3) yes F32 . C85 . C140 . 119.6(3) yes C87 . C85 . C140 . 120.4(3) yes F25 . C86 . C29 . 119.8(2) yes F25 . C86 . C81 . 116.8(2) yes C29 . C86 . C81 . 123.4(2) yes C72 . C87 . C85 . 119.2(3) yes C72 . C87 . F3 . 120.9(3) yes C85 . C87 . F3 . 119.9(3) yes F45 . C88 . C51 . 119.5(3) yes F45 . C88 . C81 . 120.8(3) yes C51 . C88 . C81 . 119.8(2) yes C61 . C89 . C93 . 113.6(2) yes C61 . C89 . H891 . 105.3 no C93 . C89 . H891 . 107.9 no C61 . C89 . H892 . 111.5 no C93 . C89 . H892 . 111.8 no H891 . C89 . H892 . 106.1 no Ru2 . C90 . C6 . 71.31(16) yes Ru2 . C90 . C94 . 71.20(16) yes C6 . C90 . C94 . 109.0(3) yes Ru2 . C90 . H901 . 121.0 no C6 . C90 . H901 . 126.1 no C94 . C90 . H901 . 124.8 no C62 . C92 . C98 . 119.4(3) yes C62 . C92 . H921 . 120.3 no C98 . C92 . H921 . 120.3 no C89 . C93 . C104 . 112.5(3) yes C89 . C93 . H931 . 109.7 no C104 . C93 . H931 . 108.8 no C89 . C93 . H932 . 106.7 no C104 . C93 . H932 . 108.0 no H931 . C93 . H932 . 111.2 no Ru2 . C94 . C53 . 69.06(15) yes Ru2 . C94 . C90 . 72.30(16) yes C53 . C94 . C90 . 108.1(3) yes Ru2 . C94 . H941 . 126.8 no C53 . C94 . H941 . 126.1 no C90 . C94 . H941 . 125.7 no C92 . C98 . C60 . 120.3(3) yes C92 . C98 . H981 . 119.9 no C60 . C98 . H981 . 119.8 no C59 . C99 . C60 . 120.2(3) yes C59 . C99 . H991 . 117.3 no C60 . C99 . H991 . 122.4 no C93 . C104 . C105 . 111.6(3) yes C93 . C104 . H1041 . 109.9 no C105 . C104 . H1041 . 109.0 no C93 . C104 . H1042 . 108.8 no C105 . C104 . H1042 . 107.8 no H1041 . C104 . H1042 . 109.6 no C104 . C105 . C76 . 123.7(3) yes C104 . C105 . H1051 . 118.1 no C76 . C105 . H1051 . 118.2 no C70 . C140 . C85 . 122.0(3) yes C70 . C140 . F13 . 122.1(2) yes C85 . C140 . F13 . 115.9(2) yes Ru2 . O160 . C61 . 135.81(15) yes Ru2 . C172 . C6 . 73.19(16) yes Ru2 . C172 . C53 . 70.71(15) yes C6 . C172 . C53 . 109.0(3) yes Ru2 . C172 . H1721 . 124.3 no C6 . C172 . H1721 . 126.1 no C53 . C172 . H1721 . 124.8 no C10 . C2 . C1 . 118.6(3) yes C10 . C2 . H21 . 106.9 no C1 . C2 . H21 . 106.8 no C10 . C2 . H22 . 107.0 no C1 . C2 . H22 . 108.2 no H21 . C2 . H22 . 109.1 no C2 . C10 . C5 . 118.4(4) yes C2 . C10 . H101 . 107.2 no C5 . C10 . H101 . 107.0 no C2 . C10 . H102 . 107.0 no C5 . C10 . H102 . 107.9 no H101 . C10 . H102 . 109.1 no C10 . C5 . C7 . 113.9(4) yes C10 . C5 . H51 . 109.1 no C7 . C5 . H51 . 108.6 no C10 . C5 . H52 . 106.6 no C7 . C5 . H52 . 106.5 no H51 . C5 . H52 . 112.3 no C5 . C7 . C4 . 124.4(4) yes C5 . C7 . H71 . 116.2 no C4 . C7 . H71 . 119.4 no C7 . C4 . C1 . 121.0(4) yes C7 . C4 . H41 . 120.9 no C1 . C4 . H41 . 118.1 no C2 . C1 . C4 . 115.3(3) yes C2 . C1 . O2 . 122.2(4) yes C4 . C1 . O2 . 122.4(4) yes O3 . C3 . C12 . 120.7(4) yes O3 . C3 . C11 . 122.6(4) yes C12 . C3 . C11 . 116.6(4) yes C3 . C12 . C13 . 115.2(4) yes C3 . C12 . H121 . 106.4 no C13 . C12 . H121 . 107.6 no C3 . C12 . H122 . 108.9 no C13 . C12 . H122 . 111.0 no H121 . C12 . H122 . 107.4 no C3 . C11 . C9 . 119.9(4) yes C3 . C11 . H111 . 118.7 no C9 . C11 . H111 . 121.4 no C12 . C13 . C8 . 115.0(4) yes C12 . C13 . H131 . 111.9 no C8 . C13 . H131 . 108.0 no C12 . C13 . H132 . 105.8 no C8 . C13 . H132 . 105.4 no H131 . C13 . H132 . 110.6 no C13 . C8 . C9 . 111.0(4) yes C13 . C8 . H81 . 108.9 no C9 . C8 . H81 . 110.8 no C13 . C8 . H82 . 108.9 no C9 . C8 . H82 . 106.4 no H81 . C8 . H82 . 110.8 no C8 . C9 . C11 . 126.3(4) yes C8 . C9 . H91 . 117.2 no C11 . C9 . H91 . 116.6 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C53 . H531 . O2 2_656 141 0.96 2.46 3.264(5) yes # Attachment 'B918877K - complex 22 - disorder.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 750039' _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # Hand-made tables can be put in the cif. The number of columns # is set in the loop header. # The contants of each column can either be a piece of text # without any spaces (eg a number) or other text enclosed in " " # Remove the leading # in the following example #geom_extra_table_head_A #; #Table 2. #Molecular parameters deviating most from MOGUL averages #; # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 #_geom_extra_tableA_col_4 # #Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" #N5-C6-C4 129 124 "7 (\%)" #C3-O10-C2 105 109 "2 (\%)" #C6-O7 1.25 1.22 ".02 (\%A)" # # End of 'script/refcif-b.dat' #end of refcif _cell_length_a 11.3765(3) _cell_length_b 20.5459(5) _cell_length_c 14.0307(3) _cell_angle_alpha 90 _cell_angle_beta 108.148(2) _cell_angle_gamma 90 _cell_volume 3116.40(13) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21 1 ' _symmetry_space_group_name_Hall 'P 2yb ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Sb -0.5866 1.5461 19.6418 5.3034 19.0455 0.4607 5.0371 27.9074 2.6827 75.2825 4.5909 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C96 H5 F52 O6 P4 Ru2 Sb2 # Dc = 3.00 Fooo = 1608.00 Mu = 16.78 M = 2811.52 # Found Formula = C61 H39 F26 O5 P2 Ru1 Sb1 # Dc = 1.74 FOOO = 1608.00 Mu = 8.54 M = 1630.69 _chemical_formula_sum 'C61 H41 F26 O5 P2 Ru1 Sb1' _chemical_formula_moiety 'C49 H25 F20 O3 P2 Ru, 2(C6 H8 O), F6 Sb ' _chemical_compound_source ? _chemical_formula_weight 1632.71 _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 2 _cell_measurement_theta_max 30 _cell_measurement_temperature 200 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_min 0.25 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_max 0.4 _exptl_crystal_density_diffrn 1.738 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1612 _exptl_absorpt_coefficient_mu 0.854 # Sheldrick geometric approximatio 1.00 1.00 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.8068 _exptl_absorpt_correction_T_max 0.9191 _exptl_absorpt_process_details 'STOE XAREA' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'USER DEFINED DATA COLLECTION' _computing_cell_refinement 'USER DEFINED CELL REFINEMENT' _computing_data_reduction 'USER DEFINED DATA REDUCTION' _computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 55 _diffrn_source_current 35 _diffrn_source_power 1.93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_ambient_temperature 200 _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 1057 frames, detector distance = 94 mm ; _diffrn_reflns_number 182349 _reflns_number_total 17612 _diffrn_reflns_av_R_equivalents 0.038 # Number of reflections with Friedels Law is 9269 # Number of reflections without Friedels Law is 17612 # Theoretical number of reflections is about 5875 _diffrn_reflns_theta_min 1.884 _diffrn_reflns_theta_max 30.051 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 29.447 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _reflns_limit_h_min -16 _reflns_limit_h_max 15 _reflns_limit_k_min -28 _reflns_limit_k_max 27 _reflns_limit_l_min 0 _reflns_limit_l_max 19 _oxford_diffrn_Wilson_B_factor 2.50 _oxford_diffrn_Wilson_scale 11.96 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -2.47 _refine_diff_density_max 1.65 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-1.0\s(I) _refine_ls_number_reflns 17597 _refine_ls_number_restraints 259 _refine_ls_number_parameters 959 _oxford_refine_ls_R_factor_ref 0.0317 _refine_ls_wR_factor_ref 0.0652 _refine_ls_goodness_of_fit_ref 0.8884 _refine_ls_shift/su_max 0.040154 # The values computed from all data _oxford_reflns_number_all 17597 _refine_ls_R_factor_all 0.0317 _refine_ls_wR_factor_all 0.0652 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 15610 _refine_ls_R_factor_gt 0.0274 _refine_ls_wR_factor_gt 0.0644 # The Flack parameter was determined before Friedel pairs were merged _refine_ls_abs_structure_Flack 0.013(9) _refine_ls_abs_structure_details 'Flack (1983), 8378 Friedel-pairs' # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration ad _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.00P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; # Insert your own references if required - in alphabetical order _publ_section_references ; User-defined data collection reference User defined data reduction User defined cell refinement Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Busing, W.R. & Levy, H.A., (1975). Acta Cryst 10, 180. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Sheldrick, G. M. (2008). Acta Cryst A64, 112-122. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens Sb1 Sb 0.762113(15) 0.41947(3) 0.748222(13) 0.0366 1.0000 Uani . . . . . . . F2 F 0.8178(2) 0.43433(13) 0.63901(15) 0.0681 1.0000 Uani . . . . . . . F3 F 0.8657(3) 0.34739(12) 0.78507(19) 0.0764 1.0000 Uani . . . . . . . F4 F 0.88934(18) 0.47125(11) 0.82983(15) 0.0555 1.0000 Uani . . . . . . . F5 F 0.6593(2) 0.49218(12) 0.7166(2) 0.0677 1.0000 Uani . . . . . . . F6 F 0.7077(2) 0.40525(11) 0.85943(15) 0.0608 1.0000 Uani . . . . . . . F7 F 0.6352(3) 0.36680(15) 0.6717(2) 0.0828 1.0000 Uani . . . . . . . Ru8 Ru 1.128913(16) 0.73225(3) 0.898278(13) 0.0262 1.0000 Uani . . . . . . . P9 P 1.11821(5) 0.66712(4) 0.76739(4) 0.0258 1.0000 Uani . . . . . . . O10 O 1.11422(16) 0.59012(8) 0.78504(12) 0.0296 1.0000 Uani . . . . . . . C11 C 1.2183(2) 0.55283(12) 0.84791(17) 0.0267 1.0000 Uani . . . . . . . C12 C 1.1830(2) 0.53142(12) 0.93984(18) 0.0279 1.0000 Uani . . . . . . . O13 O 1.19038(15) 0.58672(9) 1.00525(12) 0.0293 1.0000 Uani . . . . . . . P14 P 1.09709(5) 0.64723(4) 0.98939(4) 0.0248 1.0000 Uani . . . . . . . C15 C 0.9467(2) 0.60693(13) 0.96865(18) 0.0292 1.0000 Uani . . . . . . . C16 C 0.8377(2) 0.62521(13) 0.89605(19) 0.0335 1.0000 Uani . . . . . . . F17 F 0.83594(15) 0.67238(10) 0.83003(12) 0.0442 1.0000 Uani . . . . . . . C18 C 0.7256(2) 0.59705(15) 0.8898(2) 0.0387 1.0000 Uani . . . . . . . F19 F 0.62256(15) 0.61742(12) 0.81971(15) 0.0567 1.0000 Uani . . . . . . . C20 C 0.7180(3) 0.54966(15) 0.9557(2) 0.0414 1.0000 Uani . . . . . . . F21 F 0.60985(17) 0.52327(11) 0.95116(17) 0.0589 1.0000 Uani . . . . . . . C22 C 0.8245(3) 0.52908(14) 1.0276(2) 0.0369 1.0000 Uani . . . . . . . C23 C 0.9358(2) 0.55741(13) 1.03340(19) 0.0330 1.0000 Uani . . . . . . . F24 F 1.03558(15) 0.53600(9) 1.10570(13) 0.0424 1.0000 Uani . . . . . . . F25 F 0.81798(19) 0.48268(9) 1.09268(15) 0.0522 1.0000 Uani . . . . . . . C26 C 1.1307(2) 0.66917(13) 1.12277(17) 0.0298 1.0000 Uani . . . . . . . C27 C 1.0422(2) 0.69991(14) 1.15595(19) 0.0354 1.0000 Uani . . . . . . . F28 F 0.92992(16) 0.71337(10) 1.09121(13) 0.0471 1.0000 Uani . . . . . . . C29 C 1.0633(3) 0.71899(15) 1.2540(2) 0.0448 1.0000 Uani . . . . . . . F30 F 0.9734(2) 0.74765(11) 1.28154(16) 0.0649 1.0000 Uani . . . . . . . C31 C 1.1757(4) 0.70889(17) 1.3224(2) 0.0515 1.0000 Uani . . . . . . . F32 F 1.1983(3) 0.72707(15) 1.41830(14) 0.0790 1.0000 Uani . . . . . . . C33 C 1.2683(3) 0.68013(17) 1.2936(2) 0.0470 1.0000 Uani . . . . . . . C34 C 1.2454(3) 0.66092(14) 1.19457(18) 0.0355 1.0000 Uani . . . . . . . F35 F 1.34017(15) 0.63407(10) 1.17162(13) 0.0454 1.0000 Uani . . . . . . . F36 F 1.3805(2) 0.67108(14) 1.35954(15) 0.0700 1.0000 Uani . . . . . . . C37 C 1.2701(2) 0.48038(13) 0.99939(19) 0.0322 1.0000 Uani . . . . . . . C38 C 1.2312(3) 0.41640(17) 0.9981(3) 0.0498 1.0000 Uani . . . . . . . C39 C 1.3131(5) 0.36852(19) 1.0464(4) 0.0718 1.0000 Uani . . . . . . . C40 C 1.4346(4) 0.3838(2) 1.0948(4) 0.0734 1.0000 Uani . . . . . . . C41 C 1.4746(3) 0.4478(2) 1.0981(3) 0.0617 1.0000 Uani . . . . . . . C42 C 1.3931(3) 0.49635(17) 1.0499(2) 0.0446 1.0000 Uani . . . . . . . C49 C 1.2382(2) 0.49765(12) 0.78409(18) 0.0279 1.0000 Uani . . . . . . . C50 C 1.1419(2) 0.45507(13) 0.7387(2) 0.0352 1.0000 Uani . . . . . . . C51 C 1.1577(3) 0.40583(14) 0.6769(2) 0.0417 1.0000 Uani . . . . . . . C52 C 1.2707(3) 0.40008(15) 0.6579(3) 0.0479 1.0000 Uani . . . . . . . C53 C 1.3657(3) 0.44135(17) 0.7026(3) 0.0496 1.0000 Uani . . . . . . . C54 C 1.3505(2) 0.49042(15) 0.7664(2) 0.0379 1.0000 Uani . . . . . . . C61 C 0.9794(2) 0.67170(13) 0.65688(18) 0.0308 1.0000 Uani . . . . . . . C62 C 0.9687(3) 0.72026(13) 0.5864(2) 0.0370 1.0000 Uani . . . . . . . F63 F 1.05842(19) 0.76522(9) 0.60022(15) 0.0530 1.0000 Uani . . . . . . . C64 C 0.8681(3) 0.72495(18) 0.5000(2) 0.0467 1.0000 Uani . . . . . . . F65 F 0.8631(2) 0.77198(12) 0.43399(16) 0.0694 1.0000 Uani . . . . . . . C66 C 0.7747(3) 0.67977(19) 0.4826(2) 0.0494 1.0000 Uani . . . . . . . F67 F 0.6765(2) 0.68460(15) 0.40060(16) 0.0783 1.0000 Uani . . . . . . . C68 C 0.7813(3) 0.63163(17) 0.5512(2) 0.0446 1.0000 Uani . . . . . . . C69 C 0.8811(2) 0.62799(14) 0.6375(2) 0.0347 1.0000 Uani . . . . . . . F70 F 0.87982(16) 0.58014(9) 0.70018(14) 0.0481 1.0000 Uani . . . . . . . F71 F 0.69000(18) 0.58755(12) 0.53400(16) 0.0632 1.0000 Uani . . . . . . . C72 C 1.2403(2) 0.67300(13) 0.70554(18) 0.0320 1.0000 Uani . . . . . . . C73 C 1.2454(3) 0.62799(15) 0.6332(2) 0.0393 1.0000 Uani . . . . . . . F74 F 1.15609(18) 0.58411(9) 0.60003(13) 0.0472 1.0000 Uani . . . . . . . C75 C 1.3400(3) 0.62706(19) 0.5909(2) 0.0519 1.0000 Uani . . . . . . . F76 F 1.3398(3) 0.58267(13) 0.52159(18) 0.0765 1.0000 Uani . . . . . . . C77 C 1.4322(3) 0.6726(2) 0.6189(3) 0.0565 1.0000 Uani . . . . . . . F78 F 1.5233(2) 0.67194(18) 0.5795(2) 0.0909 1.0000 Uani . . . . . . . C79 C 1.4294(3) 0.71904(19) 0.6889(2) 0.0509 1.0000 Uani . . . . . . . C80 C 1.3337(3) 0.71907(14) 0.7297(2) 0.0375 1.0000 Uani . . . . . . . F81 F 1.33507(18) 0.76847(10) 0.79307(14) 0.0522 1.0000 Uani . . . . . . . F82 F 1.5181(2) 0.76417(14) 0.7158(2) 0.0770 1.0000 Uani . . . . . . . C98 C 1.1585(3) 0.84019(14) 0.9166(3) 0.0528 1.0000 Uani . . . . . . . C99 C 1.0904(3) 0.82672(15) 0.8163(3) 0.0499 1.0000 Uani . . . . . . . C100 C 0.9781(3) 0.79539(15) 0.8158(2) 0.0450 1.0000 Uani . . . . . . . C101 C 0.9779(3) 0.79182(16) 0.9159(2) 0.0451 1.0000 Uani . . . . . . . C102 C 1.0897(3) 0.81930(15) 0.9788(2) 0.0478 1.0000 Uani . . . . . . . C601 C 1.4142(11) 0.7731(6) 1.0937(9) 0.0426 0.5000 Uani D U . 16 . . . C602 C 1.5222(10) 0.7633(6) 1.1926(5) 0.0424 0.5000 Uani D U . 16 . . . C603 C 1.6456(9) 0.7549(9) 1.1722(12) 0.0502 0.5000 Uani D U . 16 . . . C604 C 1.6335(7) 0.7127(6) 1.0834(7) 0.0429 0.5000 Uani D U . 16 . . . C605 C 1.5286(6) 0.6843(4) 1.0356(6) 0.0307 0.5000 Uani D U . 16 . . . C606 C 1.41182(9) 0.72078(9) 1.01824(9) 0.0417 0.5000 Uani D U . 16 . . . O607 O 1.31999(7) 0.70102(7) 0.95363(7) 0.0405 0.5000 Uani D U . 16 . . . C701 C 1.5332(6) 0.6942(4) 1.0128(6) 0.0376 0.5000 Uani D U . 17 . . . C702 C 1.6399(8) 0.7009(6) 1.1065(8) 0.0482 0.5000 Uani D U . 17 . . . C703 C 1.6399(11) 0.7629(9) 1.1660(15) 0.0615 0.5000 Uani D U . 17 . . . C704 C 1.5147(12) 0.7777(8) 1.1725(7) 0.0739 0.5000 Uani D U . 17 . . . C705 C 1.4166(10) 0.7740(7) 1.0888(10) 0.0444 0.5000 Uani D U . 17 . . . C706 C 1.41182(9) 0.72078(9) 1.01824(9) 0.0417 0.5000 Uani D U . 17 . . . O707 O 1.31999(7) 0.70102(7) 0.95363(7) 0.0405 0.5000 Uani D U . 17 . . . C401 C 0.0053(6) 0.5497(9) 0.3539(14) 0.0776 0.5000 Uani D U . 14 . . . C402 C 0.0115(12) 0.4790(8) 0.3895(15) 0.0766 0.5000 Uani D U . 14 . . . C403 C -0.0738(13) 0.4702(12) 0.4527(14) 0.1054 0.5000 Uani D U . 14 . . . C404 C -0.1982(9) 0.4968(5) 0.4003(6) 0.0707 0.5000 Uani D U . 14 . . . C405 C -0.2234(7) 0.5315(7) 0.3157(10) 0.0740 0.5000 Uani D U . 14 . . . C406 C -0.12524(14) 0.56847(14) 0.29125(14) 0.0544 0.5000 Uani D U . 14 . . . O407 O -0.14244(14) 0.60696(14) 0.22693(14) 0.0755 0.5000 Uani D U . 14 . . . C501 C -0.2304(8) 0.5400(7) 0.3224(13) 0.0922 0.5000 Uani D U . 15 . . . C502 C -0.2052(11) 0.4697(6) 0.3567(12) 0.1107 0.5000 Uani D U . 15 . . . C503 C -0.0829(13) 0.4634(11) 0.4397(14) 0.1073 0.5000 Uani D U . 15 . . . C504 C 0.0176(11) 0.4945(8) 0.4096(15) 0.0813 0.5000 Uani D U . 15 . . . C505 C -0.0002(7) 0.5504(10) 0.3576(15) 0.0883 0.5000 Uani D U . 15 . . . C506 C -0.12524(14) 0.56847(14) 0.29125(14) 0.0544 0.5000 Uani D U . 15 . . . O507 O -0.14244(14) 0.60696(14) 0.22693(14) 0.0755 0.5000 Uani D U . 15 . . . C201 C 0.2605(15) 0.4172(7) 0.2903(9) 0.0712 0.5000 Uani D U . 12 . . . C202 C 0.3070(15) 0.4867(5) 0.3125(11) 0.0802 0.5000 Uani D U . 12 . . . C203 C 0.4468(16) 0.4871(8) 0.3603(13) 0.0723 0.5000 Uani D U . 12 . . . C204 C 0.4783(10) 0.4444(6) 0.4496(8) 0.0755 0.5000 Uani D U . 12 . . . C205 C 0.4310(7) 0.3844(5) 0.4445(7) 0.0655 0.5000 Uani D U . 12 . . . C206 C 0.30257(13) 0.37311(13) 0.38341(13) 0.0556 0.5000 Uani D U . 12 . . . O207 O 0.23685(12) 0.32927(12) 0.39279(12) 0.0703 0.5000 Uani D U . 12 . . . C301 C 0.4164(9) 0.3942(6) 0.4642(6) 0.0692 0.5000 Uani D U . 13 . . . C302 C 0.5015(11) 0.4370(9) 0.4269(10) 0.1022 0.5000 Uani D U . 13 . . . C303 C 0.4381(17) 0.4914(8) 0.3566(14) 0.0782 0.5000 Uani D U . 13 . . . C304 C 0.3142(15) 0.4730(6) 0.2876(10) 0.0750 0.5000 Uani D U . 13 . . . C305 C 0.2544(15) 0.4194(8) 0.2978(12) 0.0779 0.5000 Uani D U . 13 . . . C306 C 0.30257(13) 0.37311(13) 0.38341(13) 0.0556 0.5000 Uani D U . 13 . . . O307 O 0.23685(12) 0.32927(12) 0.39279(12) 0.0703 0.5000 Uani D U . 13 . . . H111 H 1.2892 0.5823 0.8664 0.0295 1.0000 Uiso R . . . . . . H121 H 1.0995 0.5151 0.9187 0.0326 1.0000 Uiso R . . . . . . H381 H 1.1482 0.4063 0.9632 0.0624 1.0000 Uiso R . . . . . . H391 H 1.2841 0.3254 1.0466 0.0910 1.0000 Uiso R . . . . . . H401 H 1.4903 0.3516 1.1228 0.0932 1.0000 Uiso R . . . . . . H411 H 1.5540 0.4583 1.1310 0.0740 1.0000 Uiso R . . . . . . H421 H 1.4181 0.5395 1.0527 0.0511 1.0000 Uiso R . . . . . . H501 H 1.0653 0.4610 0.7518 0.0439 1.0000 Uiso R . . . . . . H511 H 1.0913 0.3773 0.6465 0.0503 1.0000 Uiso R . . . . . . H521 H 1.2797 0.3684 0.6145 0.0591 1.0000 Uiso R . . . . . . H531 H 1.4419 0.4365 0.6895 0.0608 1.0000 Uiso R . . . . . . H541 H 1.4093 0.5209 0.7944 0.0446 1.0000 Uiso R . . . . . . H981 H 1.2395 0.8604 0.9378 0.0623 1.0000 Uiso R . . . . . . H991 H 1.1135 0.8383 0.7585 0.0608 1.0000 Uiso R . . . . . . H1001 H 0.9098 0.7812 0.7582 0.0510 1.0000 Uiso R . . . . . . H1011 H 0.9087 0.7766 0.9358 0.0541 1.0000 Uiso R . . . . . . H1021 H 1.1108 0.8261 1.0496 0.0563 1.0000 Uiso R . . . . . . H6011 H 1.4296 0.8138 1.0628 0.0470 0.5000 Uiso R . . 16 . . . H6012 H 1.3348 0.7751 1.1080 0.0477 0.5000 Uiso R . . 16 . . . H6021 H 1.5276 0.8031 1.2329 0.0479 0.5000 Uiso R . . 16 . . . H6022 H 1.5055 0.7258 1.2278 0.0469 0.5000 Uiso R . . 16 . . . H6031 H 1.6745 0.7968 1.1583 0.0571 0.5000 Uiso R . . 16 . . . H6032 H 1.7055 0.7357 1.2301 0.0568 0.5000 Uiso R . . 16 . . . H6041 H 1.7002 0.7059 1.0625 0.0510 0.5000 Uiso R . . 16 . . . H6051 H 1.5270 0.6423 1.0123 0.0404 0.5000 Uiso R . . 16 . . . H7011 H 1.5548 0.7199 0.9642 0.0476 0.5000 Uiso R . . 17 . . . H7012 H 1.5232 0.6505 0.9867 0.0475 0.5000 Uiso R . . 17 . . . H7021 H 1.7166 0.6965 1.0921 0.0552 0.5000 Uiso R . . 17 . . . H7022 H 1.6353 0.6644 1.1482 0.0562 0.5000 Uiso R . . 17 . . . H7031 H 1.6987 0.7579 1.2327 0.0699 0.5000 Uiso R . . 17 . . . H7032 H 1.6645 0.7983 1.1317 0.0700 0.5000 Uiso R . . 17 . . . H7041 H 1.5056 0.7897 1.2337 0.0841 0.5000 Uiso R . . 17 . . . H7051 H 1.3530 0.8042 1.0761 0.0545 0.5000 Uiso R . . 17 . . . H4011 H 0.0303 0.5787 0.4124 0.0927 0.5000 Uiso R . . 14 . . . H4012 H 0.0602 0.5551 0.3134 0.0928 0.5000 Uiso R . . 14 . . . H4021 H 0.0956 0.4682 0.4309 0.0911 0.5000 Uiso R . . 14 . . . H4022 H -0.0125 0.4501 0.3320 0.0908 0.5000 Uiso R . . 14 . . . H4031 H -0.0395 0.4919 0.5161 0.1311 0.5000 Uiso R . . 14 . . . H4032 H -0.0824 0.4239 0.4630 0.1308 0.5000 Uiso R . . 14 . . . H4041 H -0.2616 0.4892 0.4272 0.0918 0.5000 Uiso R . . 14 . . . H4051 H -0.3038 0.5331 0.2722 0.0937 0.5000 Uiso R . . 14 . . . H5011 H -0.2392 0.5638 0.3784 0.1103 0.5000 Uiso R . . 15 . . . H5012 H -0.3072 0.5434 0.2680 0.1097 0.5000 Uiso R . . 15 . . . H5021 H -0.2700 0.4547 0.3834 0.1362 0.5000 Uiso R . . 15 . . . H5022 H -0.2035 0.4430 0.3004 0.1358 0.5000 Uiso R . . 15 . . . H5031 H -0.0882 0.4836 0.4998 0.1352 0.5000 Uiso R . . 15 . . . H5032 H -0.0659 0.4173 0.4513 0.1348 0.5000 Uiso R . . 15 . . . H5041 H 0.0950 0.4740 0.4281 0.0942 0.5000 Uiso R . . 15 . . . H5051 H 0.0666 0.5781 0.3631 0.0979 0.5000 Uiso R . . 15 . . . H2011 H 0.1701 0.4180 0.2652 0.0839 0.5000 Uiso R . . 12 . . . H2012 H 0.2939 0.4008 0.2390 0.0842 0.5000 Uiso R . . 12 . . . H2021 H 0.2698 0.5070 0.3579 0.0946 0.5000 Uiso R . . 12 . . . H2022 H 0.2866 0.5118 0.2510 0.0951 0.5000 Uiso R . . 12 . . . H2031 H 0.4738 0.5314 0.3800 0.0888 0.5000 Uiso R . . 12 . . . H2032 H 0.4868 0.4711 0.3129 0.0887 0.5000 Uiso R . . 12 . . . H2041 H 0.5329 0.4606 0.5095 0.0909 0.5000 Uiso R . . 12 . . . H2051 H 0.4779 0.3499 0.4792 0.0794 0.5000 Uiso R . . 12 . . . H3011 H 0.3889 0.4189 0.5123 0.0865 0.5000 Uiso R . . 13 . . . H3012 H 0.4599 0.3562 0.4986 0.0861 0.5000 Uiso R . . 13 . . . H3021 H 0.5626 0.4570 0.4847 0.1217 0.5000 Uiso R . . 13 . . . H3022 H 0.5440 0.4088 0.3916 0.1220 0.5000 Uiso R . . 13 . . . H3031 H 0.4315 0.5292 0.3965 0.0970 0.5000 Uiso R . . 13 . . . H3032 H 0.4892 0.5024 0.3155 0.0967 0.5000 Uiso R . . 13 . . . H3041 H 0.2775 0.5005 0.2343 0.0912 0.5000 Uiso R . . 13 . . . H3051 H 0.1781 0.4100 0.2496 0.0889 0.5000 Uiso R . . 13 . . . 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 Sb1 0.03665(9) 0.03727(9) 0.03481(8) 0.00524(7) 0.00973(7) -0.00510(7) F2 0.0778(14) 0.0901(19) 0.0439(10) 0.0048(10) 0.0299(10) -0.0144(12) F3 0.1051(19) 0.0549(14) 0.0735(15) 0.0106(11) 0.0340(14) 0.0356(13) F4 0.0426(9) 0.0679(13) 0.0549(11) -0.0130(10) 0.0135(8) -0.0142(9) F5 0.0523(12) 0.0610(14) 0.0874(17) 0.0275(12) 0.0184(11) 0.0129(10) F6 0.0685(12) 0.0676(15) 0.0575(11) 0.0149(10) 0.0358(10) -0.0024(10) F7 0.0799(17) 0.0886(19) 0.0736(16) -0.0216(13) 0.0149(13) -0.0462(14) Ru8 0.02925(8) 0.02203(8) 0.02611(8) -0.00139(7) 0.00697(6) 0.00207(7) P9 0.0301(3) 0.0222(3) 0.0239(3) 0.0006(2) 0.0066(2) 0.0001(2) O10 0.0322(8) 0.0229(8) 0.0290(8) 0.0017(6) 0.0026(6) 0.0020(6) C11 0.0263(10) 0.0241(11) 0.0266(10) -0.0002(8) 0.0036(8) -0.0008(8) C12 0.0265(10) 0.0261(11) 0.0306(11) -0.0006(8) 0.0082(9) 0.0014(8) O13 0.0291(8) 0.0287(8) 0.0276(8) 0.0008(6) 0.0051(6) 0.0061(6) P14 0.0227(3) 0.0273(3) 0.0234(3) -0.0002(2) 0.0056(2) 0.0020(2) C15 0.0264(10) 0.0323(12) 0.0281(11) -0.0023(9) 0.0075(8) -0.0029(9) C16 0.0321(12) 0.0368(13) 0.0293(11) -0.0008(9) 0.0061(9) 0.0021(10) F17 0.0369(8) 0.0527(10) 0.0364(8) 0.0108(7) 0.0018(7) -0.0003(7) C18 0.0269(11) 0.0492(16) 0.0370(13) -0.0069(11) 0.0056(10) 0.0032(10) F19 0.0259(8) 0.0773(14) 0.0563(11) 0.0007(10) -0.0027(7) 0.0023(8) C20 0.0323(12) 0.0450(16) 0.0496(16) -0.0132(12) 0.0166(11) -0.0131(11) F21 0.0367(9) 0.0692(13) 0.0753(13) -0.0109(10) 0.0239(9) -0.0195(9) C22 0.0423(14) 0.0321(13) 0.0401(13) -0.0014(10) 0.0182(11) -0.0068(10) C23 0.0328(12) 0.0318(13) 0.0338(12) -0.0008(9) 0.0096(10) -0.0022(10) F24 0.0400(8) 0.0397(9) 0.0428(9) 0.0128(7) 0.0062(7) 0.0005(7) F25 0.0632(11) 0.0373(10) 0.0620(12) 0.0047(8) 0.0282(10) -0.0132(8) C26 0.0339(12) 0.0309(12) 0.0249(10) -0.0013(9) 0.0096(9) -0.0022(9) C27 0.0386(13) 0.0364(14) 0.0330(12) -0.0021(10) 0.0137(10) 0.0003(10) F28 0.0375(8) 0.0572(11) 0.0470(9) -0.0082(8) 0.0137(7) 0.0091(7) C29 0.0589(17) 0.0446(18) 0.0394(14) -0.0071(11) 0.0277(13) -0.0032(12) F30 0.0793(14) 0.0724(15) 0.0580(11) -0.0155(10) 0.0434(11) 0.0073(11) C31 0.078(2) 0.0507(17) 0.0260(12) -0.0061(11) 0.0162(14) -0.0077(16) F32 0.1101(18) 0.0957(18) 0.0301(9) -0.0145(12) 0.0201(10) 0.0015(16) C33 0.0558(17) 0.0516(18) 0.0257(12) 0.0013(11) 0.0012(12) -0.0044(14) C34 0.0376(13) 0.0396(14) 0.0272(11) 0.0008(10) 0.0069(10) -0.0041(10) F35 0.0302(8) 0.0610(11) 0.0386(8) -0.0036(7) 0.0014(6) 0.0030(7) F36 0.0637(13) 0.0939(17) 0.0345(9) -0.0037(10) -0.0107(9) -0.0009(12) C37 0.0360(12) 0.0327(13) 0.0313(11) 0.0075(9) 0.0153(10) 0.0093(10) C38 0.0568(17) 0.0314(14) 0.0670(19) 0.0133(15) 0.0276(15) 0.0065(14) C39 0.087(3) 0.0383(19) 0.101(3) 0.032(2) 0.045(3) 0.0210(18) C40 0.078(3) 0.072(3) 0.083(3) 0.045(2) 0.043(2) 0.046(2) C41 0.0450(18) 0.083(3) 0.056(2) 0.0227(18) 0.0142(15) 0.0270(17) C42 0.0336(13) 0.0537(18) 0.0444(15) 0.0122(13) 0.0093(11) 0.0124(12) C49 0.0297(11) 0.0249(11) 0.0285(11) 0.0001(8) 0.0081(9) 0.0014(8) C50 0.0309(12) 0.0299(13) 0.0474(15) -0.0057(10) 0.0161(11) -0.0022(9) C51 0.0436(14) 0.0330(15) 0.0495(15) -0.0123(11) 0.0160(12) -0.0074(10) C52 0.0511(17) 0.0386(16) 0.0580(18) -0.0146(13) 0.0227(14) 0.0038(12) C53 0.0381(15) 0.0525(18) 0.062(2) -0.0152(15) 0.0214(14) 0.0046(12) C54 0.0257(11) 0.0429(15) 0.0429(14) -0.0044(11) 0.0077(10) 0.0004(10) C61 0.0368(12) 0.0284(12) 0.0251(10) 0.0022(9) 0.0066(9) 0.0036(9) C62 0.0464(14) 0.0316(15) 0.0343(12) 0.0059(9) 0.0146(11) 0.0055(10) F63 0.0620(11) 0.0389(10) 0.0575(11) 0.0179(8) 0.0176(9) -0.0026(8) C64 0.0569(17) 0.0534(19) 0.0299(12) 0.0162(13) 0.0137(11) 0.0209(15) F65 0.0815(15) 0.0777(15) 0.0508(11) 0.0404(11) 0.0231(11) 0.0314(12) C66 0.0437(16) 0.069(2) 0.0291(13) 0.0043(13) 0.0017(11) 0.0161(15) F67 0.0547(12) 0.121(2) 0.0417(11) 0.0126(12) -0.0113(9) 0.0175(13) C68 0.0341(14) 0.0562(18) 0.0391(15) -0.0066(13) 0.0051(11) 0.0006(12) C69 0.0356(13) 0.0353(14) 0.0310(12) 0.0032(10) 0.0071(10) 0.0027(10) F70 0.0405(9) 0.0453(10) 0.0508(10) 0.0157(8) 0.0031(7) -0.0088(7) F71 0.0404(10) 0.0722(14) 0.0634(12) -0.0067(10) -0.0037(9) -0.0097(9) C72 0.0364(12) 0.0331(12) 0.0264(11) 0.0018(9) 0.0097(9) 0.0022(10) C73 0.0494(15) 0.0411(15) 0.0281(12) -0.0009(10) 0.0130(11) 0.0007(12) F74 0.0644(11) 0.0412(9) 0.0362(8) -0.0108(7) 0.0158(8) -0.0069(8) C75 0.064(2) 0.063(2) 0.0352(15) -0.0016(14) 0.0247(14) 0.0116(16) F76 0.1040(18) 0.0826(17) 0.0590(13) -0.0183(12) 0.0487(13) 0.0123(14) C77 0.0553(19) 0.080(3) 0.0424(16) 0.0057(16) 0.0267(15) 0.0118(18) F78 0.0708(15) 0.146(3) 0.0760(16) -0.0048(17) 0.0524(14) 0.0028(16) C79 0.0424(15) 0.071(2) 0.0427(15) 0.0025(14) 0.0177(12) -0.0141(14) C80 0.0399(13) 0.0404(17) 0.0342(12) -0.0010(10) 0.0144(10) -0.0051(10) F81 0.0613(11) 0.0485(11) 0.0544(10) -0.0152(8) 0.0289(9) -0.0251(9) F82 0.0585(13) 0.1033(19) 0.0789(15) -0.0079(13) 0.0354(12) -0.0344(13) C98 0.0588(19) 0.0203(13) 0.075(2) -0.0039(13) 0.0143(17) -0.0012(12) C99 0.071(2) 0.0288(14) 0.0538(18) 0.0104(12) 0.0250(16) 0.0126(13) C100 0.0502(17) 0.0346(15) 0.0423(15) -0.0012(11) 0.0028(12) 0.0197(12) C101 0.0454(16) 0.0429(17) 0.0475(16) -0.0012(13) 0.0151(13) 0.0192(13) C102 0.0632(19) 0.0323(15) 0.0434(16) -0.0085(12) 0.0101(14) 0.0140(13) C601 0.036(4) 0.041(5) 0.042(4) -0.010(4) 0.000(4) -0.004(4) C602 0.040(3) 0.059(5) 0.021(2) -0.005(3) 0.001(2) -0.009(3) C603 0.032(3) 0.069(5) 0.041(4) 0.004(3) -0.001(3) -0.013(4) C604 0.027(3) 0.059(5) 0.038(4) 0.016(4) 0.004(2) 0.007(3) C605 0.038(2) 0.034(3) 0.027(3) 0.008(3) 0.019(2) 0.000(2) C606 0.0402(4) 0.0402(4) 0.0402(4) -0.0098(4) 0.0058(4) -0.0098(4) O607 0.0387(3) 0.0387(3) 0.0387(3) -0.0113(3) 0.0042(3) -0.0113(3) C701 0.037(3) 0.047(4) 0.033(4) 0.015(3) 0.017(2) -0.002(2) C702 0.034(3) 0.058(5) 0.046(5) 0.022(4) 0.003(3) 0.011(3) C703 0.046(4) 0.073(6) 0.055(5) -0.006(5) 0.001(4) -0.017(4) C704 0.052(4) 0.093(8) 0.065(6) -0.032(6) 0.003(4) -0.011(5) C705 0.040(5) 0.046(5) 0.048(4) -0.015(4) 0.016(3) -0.002(5) C706 0.0402(4) 0.0402(4) 0.0402(4) -0.0098(4) 0.0058(4) -0.0098(4) O707 0.0387(3) 0.0387(3) 0.0387(3) -0.0113(3) 0.0042(3) -0.0113(3) C401 0.072(5) 0.095(5) 0.066(5) 0.020(5) 0.023(4) -0.012(5) C402 0.068(5) 0.084(7) 0.074(8) 0.008(8) 0.017(5) 0.007(5) C403 0.111(6) 0.129(8) 0.088(7) 0.043(7) 0.048(5) 0.025(6) C404 0.067(4) 0.091(6) 0.072(5) -0.010(4) 0.046(4) -0.023(4) C405 0.056(4) 0.091(6) 0.089(5) 0.006(4) 0.042(4) 0.011(4) C406 0.0552(8) 0.0552(8) 0.0552(8) 0.0052(8) 0.0208(8) 0.0052(8) O407 0.0803(10) 0.0803(10) 0.0803(10) 0.0303(10) 0.0459(10) 0.0303(10) C501 0.079(6) 0.098(6) 0.097(7) -0.006(6) 0.024(5) 0.004(6) C502 0.085(5) 0.115(7) 0.140(9) 0.032(7) 0.046(6) -0.019(6) C503 0.113(6) 0.135(8) 0.090(6) 0.053(7) 0.055(5) 0.028(6) C504 0.070(5) 0.079(8) 0.085(9) 0.007(8) 0.010(5) 0.003(5) C505 0.074(5) 0.098(6) 0.074(6) 0.019(5) -0.004(5) -0.007(5) C506 0.0552(8) 0.0552(8) 0.0552(8) 0.0052(8) 0.0208(8) 0.0052(8) O507 0.0803(10) 0.0803(10) 0.0803(10) 0.0303(10) 0.0459(10) 0.0303(10) C201 0.066(5) 0.095(5) 0.050(4) -0.013(5) 0.012(4) -0.031(5) C202 0.077(4) 0.089(6) 0.072(8) -0.008(6) 0.020(5) -0.027(5) C203 0.071(4) 0.085(6) 0.067(5) -0.007(4) 0.030(5) -0.035(5) C204 0.050(5) 0.131(6) 0.046(5) -0.002(4) 0.016(3) -0.037(5) C205 0.068(4) 0.093(5) 0.035(4) -0.009(4) 0.016(4) -0.006(4) C206 0.0567(8) 0.0567(8) 0.0567(8) 0.0067(8) 0.0222(8) 0.0067(8) O207 0.0742(8) 0.0742(8) 0.0742(8) 0.0242(8) 0.0397(8) 0.0242(8) C301 0.068(5) 0.097(7) 0.049(5) -0.007(4) 0.028(4) -0.015(4) C302 0.064(6) 0.165(8) 0.076(7) 0.018(6) 0.020(5) -0.036(6) C303 0.077(5) 0.093(6) 0.072(6) -0.018(5) 0.034(5) -0.031(5) C304 0.070(5) 0.091(6) 0.066(7) 0.007(6) 0.024(4) -0.015(5) C305 0.075(6) 0.089(5) 0.059(5) 0.009(4) 0.005(5) -0.021(5) C306 0.0567(8) 0.0567(8) 0.0567(8) 0.0067(8) 0.0222(8) 0.0067(8) O307 0.0742(8) 0.0742(8) 0.0742(8) 0.0242(8) 0.0397(8) 0.0242(8) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.4331(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sb1 . F2 . 1.8571(18) yes Sb1 . F3 . 1.863(2) yes Sb1 . F4 . 1.8722(19) yes Sb1 . F5 . 1.863(2) yes Sb1 . F6 . 1.8721(18) yes Sb1 . F7 . 1.855(2) yes Ru8 . P9 . 2.2448(6) yes Ru8 . P14 . 2.2594(6) yes Ru8 . C98 . 2.246(3) yes Ru8 . C99 . 2.229(3) yes Ru8 . C100 . 2.175(3) yes Ru8 . C101 . 2.185(3) yes Ru8 . C102 . 2.234(3) yes Ru8 . O607 . 2.1654(4) yes Ru8 . O707 . 2.1654(4) yes P9 . O10 . 1.6041(17) yes P9 . C61 . 1.839(3) yes P9 . C72 . 1.857(3) yes O10 . C11 . 1.454(3) yes C11 . C12 . 1.529(3) yes C11 . C49 . 1.505(3) yes C11 . H111 . 0.978 no C12 . O13 . 1.447(3) yes C12 . C37 . 1.505(3) yes C12 . H121 . 0.964 no O13 . P14 . 1.6044(17) yes P14 . C15 . 1.841(2) yes P14 . C26 . 1.845(2) yes C15 . C16 . 1.389(3) yes C15 . C23 . 1.395(4) yes C16 . F17 . 1.336(3) yes C16 . C18 . 1.378(4) yes C18 . F19 . 1.341(3) yes C18 . C20 . 1.364(4) yes C20 . F21 . 1.328(3) yes C20 . C22 . 1.380(4) yes C22 . C23 . 1.372(4) yes C22 . F25 . 1.339(3) yes C23 . F24 . 1.339(3) yes C26 . C27 . 1.386(4) yes C26 . C34 . 1.388(4) yes C27 . F28 . 1.345(3) yes C27 . C29 . 1.377(4) yes C29 . F30 . 1.337(3) yes C29 . C31 . 1.356(5) yes C31 . F32 . 1.342(3) yes C31 . C33 . 1.373(5) yes C33 . C34 . 1.389(4) yes C33 . F36 . 1.335(4) yes C34 . F35 . 1.337(3) yes C37 . C38 . 1.385(4) yes C37 . C42 . 1.397(4) yes C38 . C39 . 1.379(5) yes C38 . H381 . 0.942 no C39 . C40 . 1.374(7) yes C39 . H391 . 0.946 no C40 . C41 . 1.388(7) yes C40 . H401 . 0.915 no C41 . C42 . 1.386(4) yes C41 . H411 . 0.903 no C42 . H421 . 0.929 no C49 . C50 . 1.392(3) yes C49 . C54 . 1.383(3) yes C50 . C51 . 1.380(4) yes C50 . H501 . 0.953 no C51 . C52 . 1.397(4) yes C51 . H511 . 0.945 no C52 . C53 . 1.363(5) yes C52 . H521 . 0.919 no C53 . C54 . 1.394(4) yes C53 . H531 . 0.945 no C54 . H541 . 0.912 no C61 . C62 . 1.383(3) yes C61 . C69 . 1.394(4) yes C62 . F63 . 1.346(3) yes C62 . C64 . 1.387(4) yes C64 . F65 . 1.328(4) yes C64 . C66 . 1.374(5) yes C66 . F67 . 1.334(3) yes C66 . C68 . 1.366(5) yes C68 . C69 . 1.379(4) yes C68 . F71 . 1.342(4) yes C69 . F70 . 1.322(3) yes C72 . C73 . 1.388(4) yes C72 . C80 . 1.384(4) yes C73 . F74 . 1.329(3) yes C73 . C75 . 1.381(4) yes C75 . F76 . 1.333(4) yes C75 . C77 . 1.369(6) yes C77 . F78 . 1.318(4) yes C77 . C79 . 1.377(5) yes C79 . C80 . 1.380(4) yes C79 . F82 . 1.335(4) yes C80 . F81 . 1.346(3) yes C98 . C99 . 1.406(5) yes C98 . C102 . 1.409(5) yes C98 . H981 . 0.968 no C99 . C100 . 1.429(5) yes C99 . H991 . 0.957 no C100 . C101 . 1.407(4) yes C100 . H1001 . 0.975 no C101 . C102 . 1.419(5) yes C101 . H1011 . 0.966 no C102 . H1021 . 0.956 no C601 . C602 . 1.553(6) yes C601 . C606 . 1.503(6) yes C601 . H6011 . 0.984 no C601 . H6012 . 0.985 no C602 . C603 . 1.528(6) yes C602 . H6021 . 0.984 no C602 . H6022 . 0.966 no C603 . C604 . 1.489(6) yes C603 . H6031 . 0.963 no C603 . H6032 . 0.967 no C604 . C605 . 1.310(6) yes C604 . H6041 . 0.905 no C605 . C606 . 1.478(5) yes C605 . H6051 . 0.921 no C606 . O607 . 1.220(2) yes C701 . C702 . 1.492(6) yes C701 . C706 . 1.509(6) yes C701 . H7011 . 0.952 no C701 . H7012 . 0.963 no C702 . C703 . 1.524(6) yes C702 . H7021 . 0.959 no C702 . H7022 . 0.962 no C703 . C704 . 1.487(6) yes C703 . H7031 . 0.971 no C703 . H7032 . 0.962 no C704 . C705 . 1.348(6) yes C704 . H7041 . 0.930 no C705 . C706 . 1.465(6) yes C705 . H7051 . 0.926 no C706 . O707 . 1.220(2) yes C401 . C402 . 1.530(6) yes C401 . C406 . 1.521(6) yes C401 . H4011 . 0.981 no C401 . H4012 . 0.974 no C402 . C403 . 1.516(7) yes C402 . H4021 . 0.978 no C402 . H4022 . 0.971 no C403 . C404 . 1.482(7) yes C403 . H4031 . 0.963 no C403 . H4032 . 0.972 no C404 . C405 . 1.337(6) yes C404 . H4041 . 0.925 no C405 . C406 . 1.477(6) yes C405 . H4051 . 0.928 no C406 . O407 . 1.1696(9) yes C501 . C502 . 1.521(7) yes C501 . C506 . 1.513(6) yes C501 . H5011 . 0.958 no C501 . H5012 . 0.967 no C502 . C503 . 1.516(7) yes C502 . H5021 . 0.975 no C502 . H5022 . 0.967 no C503 . C504 . 1.482(7) yes C503 . H5031 . 0.958 no C503 . H5032 . 0.971 no C504 . C505 . 1.342(7) yes C504 . H5041 . 0.937 no C505 . C506 . 1.484(6) yes C505 . H5051 . 0.932 no C506 . O507 . 1.1696(9) yes C201 . C202 . 1.521(7) yes C201 . C206 . 1.539(6) yes C201 . H2011 . 0.978 no C201 . H2012 . 0.972 no C202 . C203 . 1.522(6) yes C202 . H2021 . 0.963 no C202 . H2022 . 0.970 no C203 . C204 . 1.479(7) yes C203 . H2031 . 0.973 no C203 . H2032 . 0.973 no C204 . C205 . 1.338(6) yes C204 . H2041 . 0.936 no C205 . C206 . 1.464(6) yes C205 . H2051 . 0.929 no C206 . O207 . 1.204(3) yes C301 . C302 . 1.516(6) yes C301 . C306 . 1.495(6) yes C301 . H3011 . 0.970 no C301 . H3012 . 0.970 no C302 . C303 . 1.516(7) yes C302 . H3021 . 0.980 no C302 . H3022 . 0.981 no C303 . C304 . 1.489(7) yes C303 . H3031 . 0.974 no C303 . H3032 . 0.964 no C304 . C305 . 1.325(7) yes C304 . H3041 . 0.927 no C305 . C306 . 1.496(6) yes C305 . H3051 . 0.940 no C306 . O307 . 1.204(3) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag F2 . Sb1 . F3 . 90.61(11) yes F2 . Sb1 . F4 . 90.78(10) yes F3 . Sb1 . F4 . 88.87(12) yes F2 . Sb1 . F5 . 91.25(11) yes F3 . Sb1 . F5 . 177.79(12) yes F4 . Sb1 . F5 . 89.91(10) yes F2 . Sb1 . F6 . 179.19(11) yes F3 . Sb1 . F6 . 89.39(11) yes F4 . Sb1 . F6 . 88.41(10) yes F5 . Sb1 . F6 . 88.73(10) yes F2 . Sb1 . F7 . 91.27(12) yes F3 . Sb1 . F7 . 90.45(14) yes F4 . Sb1 . F7 . 177.85(12) yes F5 . Sb1 . F7 . 90.70(14) yes F6 . Sb1 . F7 . 89.54(11) yes P9 . Ru8 . P14 . 91.41(2) yes P9 . Ru8 . C98 . 130.57(10) yes P14 . Ru8 . C98 . 138.02(10) yes P9 . Ru8 . C99 . 98.34(9) yes P14 . Ru8 . C99 . 157.65(9) yes C98 . Ru8 . C99 . 36.64(14) yes P9 . Ru8 . C100 . 95.01(8) yes P14 . Ru8 . C100 . 121.57(10) yes C98 . Ru8 . C100 . 62.44(13) yes C99 . Ru8 . C100 . 37.85(13) yes P9 . Ru8 . C101 . 125.61(9) yes P14 . Ru8 . C101 . 95.68(9) yes C98 . Ru8 . C101 . 61.91(14) yes C99 . Ru8 . C101 . 62.33(13) yes C100 . Ru8 . C101 . 37.66(12) yes P9 . Ru8 . C102 . 157.34(9) yes P14 . Ru8 . C102 . 103.90(9) yes C98 . Ru8 . C102 . 36.68(14) yes C99 . Ru8 . C102 . 61.69(13) yes C100 . Ru8 . C102 . 62.79(12) yes P9 . Ru8 . O607 . 84.80(4) yes P14 . Ru8 . O607 . 83.56(3) yes C98 . Ru8 . O607 . 98.83(10) yes C99 . Ru8 . O607 . 117.19(10) yes C100 . Ru8 . O607 . 154.84(10) yes P9 . Ru8 . O707 . 84.80(4) yes P14 . Ru8 . O707 . 83.56(3) yes C98 . Ru8 . O707 . 98.83(10) yes C99 . Ru8 . O707 . 117.19(10) yes C100 . Ru8 . O707 . 154.84(10) yes C101 . Ru8 . C102 . 37.45(13) yes C101 . Ru8 . O607 . 149.57(10) yes C102 . Ru8 . O607 . 113.10(10) yes C101 . Ru8 . O707 . 149.57(10) yes C102 . Ru8 . O707 . 113.10(10) yes Ru8 . P9 . O10 . 117.29(7) yes Ru8 . P9 . C61 . 118.22(8) yes O10 . P9 . C61 . 97.04(10) yes Ru8 . P9 . C72 . 119.06(9) yes O10 . P9 . C72 . 101.40(11) yes C61 . P9 . C72 . 99.99(11) yes P9 . O10 . C11 . 123.80(15) yes O10 . C11 . C12 . 106.59(18) yes O10 . C11 . C49 . 106.32(18) yes C12 . C11 . C49 . 114.4(2) yes O10 . C11 . H111 . 106.4 no C12 . C11 . H111 . 111.4 no C49 . C11 . H111 . 111.1 no C11 . C12 . O13 . 109.31(19) yes C11 . C12 . C37 . 111.63(19) yes O13 . C12 . C37 . 107.29(19) yes C11 . C12 . H121 . 109.5 no O13 . C12 . H121 . 109.0 no C37 . C12 . H121 . 110.1 no C12 . O13 . P14 . 128.00(15) yes O13 . P14 . Ru8 . 117.51(7) yes O13 . P14 . C15 . 102.45(11) yes Ru8 . P14 . C15 . 124.28(8) yes O13 . P14 . C26 . 97.44(10) yes Ru8 . P14 . C26 . 111.46(8) yes C15 . P14 . C26 . 99.14(11) yes P14 . C15 . C16 . 124.6(2) yes P14 . C15 . C23 . 119.45(18) yes C16 . C15 . C23 . 115.8(2) yes C15 . C16 . F17 . 121.5(2) yes C15 . C16 . C18 . 122.0(3) yes F17 . C16 . C18 . 116.5(2) yes C16 . C18 . F19 . 119.7(3) yes C16 . C18 . C20 . 120.7(2) yes F19 . C18 . C20 . 119.6(2) yes C18 . C20 . F21 . 120.9(3) yes C18 . C20 . C22 . 119.2(2) yes F21 . C20 . C22 . 120.0(3) yes C20 . C22 . C23 . 119.8(3) yes C20 . C22 . F25 . 119.6(2) yes C23 . C22 . F25 . 120.5(3) yes C15 . C23 . C22 . 122.5(2) yes C15 . C23 . F24 . 120.4(2) yes C22 . C23 . F24 . 117.0(2) yes P14 . C26 . C27 . 120.61(19) yes P14 . C26 . C34 . 123.86(19) yes C27 . C26 . C34 . 115.4(2) yes C26 . C27 . F28 . 120.2(2) yes C26 . C27 . C29 . 123.1(3) yes F28 . C27 . C29 . 116.7(2) yes C27 . C29 . F30 . 120.2(3) yes C27 . C29 . C31 . 119.7(3) yes F30 . C29 . C31 . 120.0(3) yes C29 . C31 . F32 . 120.8(3) yes C29 . C31 . C33 . 119.9(3) yes F32 . C31 . C33 . 119.3(3) yes C31 . C33 . C34 . 119.6(3) yes C31 . C33 . F36 . 120.7(3) yes C34 . C33 . F36 . 119.6(3) yes C33 . C34 . C26 . 122.2(3) yes C33 . C34 . F35 . 116.4(3) yes C26 . C34 . F35 . 121.5(2) yes C12 . C37 . C38 . 120.1(2) yes C12 . C37 . C42 . 120.0(2) yes C38 . C37 . C42 . 119.7(3) yes C37 . C38 . C39 . 120.4(3) yes C37 . C38 . H381 . 118.7 no C39 . C38 . H381 . 120.8 no C38 . C39 . C40 . 120.1(4) yes C38 . C39 . H391 . 119.2 no C40 . C39 . H391 . 120.6 no C39 . C40 . C41 . 120.1(3) yes C39 . C40 . H401 . 120.2 no C41 . C40 . H401 . 119.6 no C40 . C41 . C42 . 120.2(4) yes C40 . C41 . H411 . 120.6 no C42 . C41 . H411 . 119.2 no C37 . C42 . C41 . 119.4(3) yes C37 . C42 . H421 . 119.4 no C41 . C42 . H421 . 121.2 no C11 . C49 . C50 . 120.2(2) yes C11 . C49 . C54 . 120.5(2) yes C50 . C49 . C54 . 119.3(2) yes C49 . C50 . C51 . 120.7(2) yes C49 . C50 . H501 . 117.9 no C51 . C50 . H501 . 121.4 no C50 . C51 . C52 . 119.3(3) yes C50 . C51 . H511 . 119.7 no C52 . C51 . H511 . 121.0 no C51 . C52 . C53 . 120.3(3) yes C51 . C52 . H521 . 119.1 no C53 . C52 . H521 . 120.6 no C52 . C53 . C54 . 120.4(3) yes C52 . C53 . H531 . 119.2 no C54 . C53 . H531 . 120.4 no C53 . C54 . C49 . 119.9(3) yes C53 . C54 . H541 . 123.6 no C49 . C54 . H541 . 116.3 no P9 . C61 . C62 . 120.1(2) yes P9 . C61 . C69 . 123.92(19) yes C62 . C61 . C69 . 116.0(2) yes C61 . C62 . F63 . 119.9(2) yes C61 . C62 . C64 . 122.7(3) yes F63 . C62 . C64 . 117.4(2) yes C62 . C64 . F65 . 120.3(3) yes C62 . C64 . C66 . 119.4(3) yes F65 . C64 . C66 . 120.3(3) yes C64 . C66 . F67 . 119.8(3) yes C64 . C66 . C68 . 119.6(3) yes F67 . C66 . C68 . 120.6(3) yes C66 . C68 . C69 . 120.5(3) yes C66 . C68 . F71 . 119.5(3) yes C69 . C68 . F71 . 120.1(3) yes C61 . C69 . C68 . 121.9(3) yes C61 . C69 . F70 . 121.6(2) yes C68 . C69 . F70 . 116.6(3) yes P9 . C72 . C73 . 120.4(2) yes P9 . C72 . C80 . 124.0(2) yes C73 . C72 . C80 . 115.6(2) yes C72 . C73 . F74 . 120.4(2) yes C72 . C73 . C75 . 122.6(3) yes F74 . C73 . C75 . 117.0(3) yes C73 . C75 . F76 . 119.9(3) yes C73 . C75 . C77 . 119.8(3) yes F76 . C75 . C77 . 120.3(3) yes C75 . C77 . F78 . 120.3(4) yes C75 . C77 . C79 . 119.5(3) yes F78 . C77 . C79 . 120.2(4) yes C77 . C79 . C80 . 119.6(3) yes C77 . C79 . F82 . 119.9(3) yes C80 . C79 . F82 . 120.5(3) yes C72 . C80 . C79 . 122.9(3) yes C72 . C80 . F81 . 121.9(2) yes C79 . C80 . F81 . 115.2(3) yes Ru8 . C98 . C99 . 71.03(17) yes Ru8 . C98 . C102 . 71.19(18) yes C99 . C98 . C102 . 108.7(3) yes Ru8 . C98 . H981 . 123.6 no C99 . C98 . H981 . 124.5 no C102 . C98 . H981 . 126.8 no Ru8 . C99 . C98 . 72.34(17) yes Ru8 . C99 . C100 . 69.02(16) yes C98 . C99 . C100 . 107.9(3) yes Ru8 . C99 . H991 . 126.3 no C98 . C99 . H991 . 126.0 no C100 . C99 . H991 . 126.1 no Ru8 . C100 . C99 . 73.14(17) yes Ru8 . C100 . C101 . 71.56(16) yes C99 . C100 . C101 . 107.3(3) yes Ru8 . C100 . H1001 . 123.8 no C99 . C100 . H1001 . 128.3 no C101 . C100 . H1001 . 124.3 no Ru8 . C101 . C100 . 70.78(16) yes Ru8 . C101 . C102 . 73.15(17) yes C100 . C101 . C102 . 108.7(3) yes Ru8 . C101 . H1011 . 126.2 no C100 . C101 . H1011 . 124.1 no C102 . C101 . H1011 . 127.0 no Ru8 . C102 . C101 . 69.40(16) yes Ru8 . C102 . C98 . 72.13(17) yes C101 . C102 . C98 . 107.4(3) yes Ru8 . C102 . H1021 . 128.1 no C101 . C102 . H1021 . 126.2 no C98 . C102 . H1021 . 126.1 no C602 . C601 . C606 . 111.9(5) yes C602 . C601 . H6011 . 107.7 no C606 . C601 . H6011 . 105.3 no C602 . C601 . H6012 . 110.1 no C606 . C601 . H6012 . 110.9 no H6011 . C601 . H6012 . 110.8 no C601 . C602 . C603 . 111.4(6) yes C601 . C602 . H6021 . 107.2 no C603 . C602 . H6021 . 107.7 no C601 . C602 . H6022 . 109.5 no C603 . C602 . H6022 . 110.1 no H6021 . C602 . H6022 . 110.9 no C602 . C603 . C604 . 111.8(6) yes C602 . C603 . H6031 . 109.1 no C604 . C603 . H6031 . 107.5 no C602 . C603 . H6032 . 109.6 no C604 . C603 . H6032 . 108.9 no H6031 . C603 . H6032 . 109.8 no C603 . C604 . C605 . 121.3(6) yes C603 . C604 . H6041 . 119.4 no C605 . C604 . H6041 . 119.2 no C604 . C605 . C606 . 119.1(5) yes C604 . C605 . H6051 . 120.9 no C606 . C605 . H6051 . 120.0 no C601 . C606 . C605 . 115.4(4) yes C601 . C606 . O607 . 125.8(4) yes C605 . C606 . O607 . 118.1(3) yes Ru8 . O607 . C606 . 134.40(10) yes C702 . C701 . C706 . 115.3(5) yes C702 . C701 . H7011 . 105.1 no C706 . C701 . H7011 . 106.3 no C702 . C701 . H7012 . 112.8 no C706 . C701 . H7012 . 110.8 no H7011 . C701 . H7012 . 105.7 no C701 . C702 . C703 . 114.9(7) yes C701 . C702 . H7021 . 110.5 no C703 . C702 . H7021 . 110.5 no C701 . C702 . H7022 . 106.4 no C703 . C702 . H7022 . 107.9 no H7021 . C702 . H7022 . 106.2 no C702 . C703 . C704 . 111.6(7) yes C702 . C703 . H7031 . 108.8 no C704 . C703 . H7031 . 110.4 no C702 . C703 . H7032 . 108.0 no C704 . C703 . H7032 . 108.1 no H7031 . C703 . H7032 . 110.0 no C703 . C704 . C705 . 118.9(7) yes C703 . C704 . H7041 . 119.7 no C705 . C704 . H7041 . 121.3 no C704 . C705 . C706 . 118.5(6) yes C704 . C705 . H7051 . 121.0 no C706 . C705 . H7051 . 120.5 no C701 . C706 . C705 . 117.6(5) yes C701 . C706 . O707 . 115.3(4) yes C705 . C706 . O707 . 126.4(4) yes Ru8 . O707 . C706 . 134.40(10) yes C402 . C401 . C406 . 111.5(7) yes C402 . C401 . H4011 . 109.3 no C406 . C401 . H4011 . 107.8 no C402 . C401 . H4012 . 109.0 no C406 . C401 . H4012 . 108.8 no H4011 . C401 . H4012 . 110.4 no C401 . C402 . C403 . 109.4(8) yes C401 . C402 . H4021 . 110.3 no C403 . C402 . H4021 . 108.1 no C401 . C402 . H4022 . 109.8 no C403 . C402 . H4022 . 110.3 no H4021 . C402 . H4022 . 109.0 no C402 . C403 . C404 . 110.6(7) yes C402 . C403 . H4031 . 109.6 no C404 . C403 . H4031 . 109.7 no C402 . C403 . H4032 . 108.5 no C404 . C403 . H4032 . 108.1 no H4031 . C403 . H4032 . 110.4 no C403 . C404 . C405 . 123.0(6) yes C403 . C404 . H4041 . 118.7 no C405 . C404 . H4041 . 118.3 no C404 . C405 . C406 . 120.8(6) yes C404 . C405 . H4051 . 119.8 no C406 . C405 . H4051 . 119.4 no C401 . C406 . C405 . 114.1(5) yes C401 . C406 . O407 . 121.1(4) yes C405 . C406 . O407 . 124.7(4) yes C502 . C501 . C506 . 111.7(7) yes C502 . C501 . H5011 . 106.4 no C506 . C501 . H5011 . 109.5 no C502 . C501 . H5012 . 110.7 no C506 . C501 . H5012 . 110.2 no H5011 . C501 . H5012 . 108.1 no C501 . C502 . C503 . 111.2(8) yes C501 . C502 . H5021 . 109.3 no C503 . C502 . H5021 . 107.5 no C501 . C502 . H5022 . 109.3 no C503 . C502 . H5022 . 109.4 no H5021 . C502 . H5022 . 110.1 no C502 . C503 . C504 . 110.4(7) yes C502 . C503 . H5031 . 110.2 no C504 . C503 . H5031 . 109.3 no C502 . C503 . H5032 . 107.4 no C504 . C503 . H5032 . 109.7 no H5031 . C503 . H5032 . 109.8 no C503 . C504 . C505 . 121.7(7) yes C503 . C504 . H5041 . 117.9 no C505 . C504 . H5041 . 120.4 no C504 . C505 . C506 . 120.5(7) yes C504 . C505 . H5051 . 119.7 no C506 . C505 . H5051 . 119.8 no C501 . C506 . C505 . 114.3(6) yes C501 . C506 . O507 . 121.8(4) yes C505 . C506 . O507 . 123.4(5) yes C202 . C201 . C206 . 112.5(7) yes C202 . C201 . H2011 . 108.6 no C206 . C201 . H2011 . 109.2 no C202 . C201 . H2012 . 106.6 no C206 . C201 . H2012 . 109.5 no H2011 . C201 . H2012 . 110.4 no C201 . C202 . C203 . 110.1(7) yes C201 . C202 . H2021 . 110.2 no C203 . C202 . H2021 . 108.7 no C201 . C202 . H2022 . 110.2 no C203 . C202 . H2022 . 108.5 no H2021 . C202 . H2022 . 109.0 no C202 . C203 . C204 . 108.3(7) yes C202 . C203 . H2031 . 108.9 no C204 . C203 . H2031 . 110.0 no C202 . C203 . H2032 . 110.1 no C204 . C203 . H2032 . 109.7 no H2031 . C203 . H2032 . 109.8 no C203 . C204 . C205 . 120.9(7) yes C203 . C204 . H2041 . 117.9 no C205 . C204 . H2041 . 121.2 no C204 . C205 . C206 . 119.3(6) yes C204 . C205 . H2051 . 121.3 no C206 . C205 . H2051 . 119.4 no C201 . C206 . C205 . 113.2(5) yes C201 . C206 . O207 . 119.6(4) yes C205 . C206 . O207 . 126.5(4) yes C302 . C301 . C306 . 113.7(6) yes C302 . C301 . H3011 . 108.4 no C306 . C301 . H3011 . 106.8 no C302 . C301 . H3012 . 110.9 no C306 . C301 . H3012 . 109.3 no H3011 . C301 . H3012 . 107.5 no C301 . C302 . C303 . 115.2(7) yes C301 . C302 . H3021 . 108.8 no C303 . C302 . H3021 . 107.5 no C301 . C302 . H3022 . 107.5 no C303 . C302 . H3022 . 108.4 no H3021 . C302 . H3022 . 109.3 no C302 . C303 . C304 . 113.4(7) yes C302 . C303 . H3031 . 108.7 no C304 . C303 . H3031 . 110.4 no C302 . C303 . H3032 . 108.0 no C304 . C303 . H3032 . 107.2 no H3031 . C303 . H3032 . 108.9 no C303 . C304 . C305 . 123.7(6) yes C303 . C304 . H3041 . 117.9 no C305 . C304 . H3041 . 118.4 no C304 . C305 . C306 . 122.9(6) yes C304 . C305 . H3051 . 119.0 no C306 . C305 . H3051 . 118.1 no C305 . C306 . C301 . 116.0(5) yes C305 . C306 . O307 . 118.6(5) yes C301 . C306 . O307 . 123.7(4) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C100 . H1001 . O207 2_656 138 0.98 2.46 3.251(10) yes C100 . H1001 . O307 2_656 138 0.98 2.46 3.251(10) yes