# CIF-file generated for Tsuno S-Ru-I #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Oct 07 10:06:54 2008' _audit_creation_method 'PLATON option' _audit_update_record ; ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; ; _publ_contact_author_address # address of author for correspondence ; ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica C' # Publication choise FI, CI or EI for Inorganic # FM, CM or EM for Metal-organic # FO, CO or EO for Organic _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission ? Please consider this CIF submission for publication as a Regular Structural Paper in Acta Crystallographica C. ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ; _journal_techeditor_code ? _journal_techeditor_notes ; ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ; _publ_section_title_footnote ; ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address '?' # author name ; # author related footnote ; ; # Address of this author ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; The data were collected at 123K using an Oxford Cryosystems Cooler (Cosier & Glazer, 1986). The structure was solved by direct methods (SIR-97) and refined by full-matrix anisotropic least squares (SHELXL97). All H-atoms were located by difference Fourier syntheses and refined isotropically. ; # Insert blank lines between references _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C. Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R. (1999) J. Appl. Cryst. 32, 115-119. Cosier, J. & Glazer, A.M. (1986). J. Appl. Cryst. 19, 105-107. Flack, H.D. (1983). Acta Cryst. A39, 876-881. L. J. Farrugia, J. Appl. Cryst (1997), 30, 565. Sheldrick, G.M. SHELXL97. Program for crystal structure refinement. University of G\\"ottingen, Germany, 1997. Sheldrick, G.M. SHELXS97. Program for Crystal Structure solution. University of G\\"ottingen, Germany, 1997. Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201. Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. STOE (1998) IPDS-software, version 2.89, STOE & CIE GmbH, Darmstadt, Germany. Wilson, A.J.C. (1992) Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_acknowledgements ; ; _publ_section_figure_captions ; View of the title compound with the atom numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 50% probability level. ; #=============================================================================== data_h197 #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C33 H33 I P2 Ru' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C33 H33 I P2 Ru' _chemical_formula_iupac ? _chemical_formula_weight 719.50 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ru Ru -1.2594 0.8363 '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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 19.9397(14) _cell_length_b 15.6337(11) _cell_length_c 9.4492(6) _cell_angle_alpha 90 _cell_angle_beta 100.283(8) _cell_angle_gamma 90 _cell_volume 2898.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123 _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 2.59 _cell_measurement_theta_max 26.91 _cell_special_details ; Cell parameters were determined by indexing 8000 reflections with I/sigma limit 6.0. ; _exptl_crystal_description 'plate' _exptl_crystal_colour 'orange to red' _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.040 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1432 _exptl_absorpt_coefficient_mu 1.738 _exptl_crystal_density_meas_temp ? # Permitted for # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details 'analytical from crystal shape (X-SHAPE, X-RED. STOE, 1996)' _exptl_absorpt_correction_T_min 0.7128 _exptl_absorpt_correction_T_max 0.8243 loop_ _exptl_crystal_face_index_h_ _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 12 -4 1 0.0620 3 14 -6 0.0978 -8 3 3 0.1313 2 13 2 0.1101 -12 -2 -3 0.0872 0 -6 5 0.0914 7 1 -3 0.0841 -15 5 1 0.0815 -6 -14 5 0.1064 5 3 1 0.0826 8 -11 -7 0.1095 -13 -4 3 0.0883 15 3 14 0.1031 -4 6 -9 0.1056 5 -4 -2 0.1061 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; Data were collected applying an imaging plate system (STOE) with the following measurement parameters: Detector distance [mm] 65 Phi movement mode Oscillation Phi incr. [degrees] 1.0 Number of exposures 240 Irradiation / exposure [min] 3.00 For a detailed description of the method see: Sheldrick, G.M., Paulus, E. Vertesy, L. & Hahn, F. (1995) Acta Cryst. B51, 89-98. ; _diffrn_ambient_temperature 123(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'STOE-IPDS diffractometer' _diffrn_measurement_method 'rotation' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 30381 _diffrn_reflns_av_R_equivalents 0.0310 _diffrn_reflns_av_sigmaI/netI 0.0565 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 26.91 _diffrn_reflns_theta_full 26.91 _diffrn_measured_fraction_theta_max 0.954 _diffrn_measured_fraction_theta_full 0.954 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 11955 # number of observed reflections (> n sig(I)) _reflns_number_gt 9847 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'STOE (1998)' _computing_cell_refinement 'STOE (1998)' _computing_data_reduction 'STOE (1998)' _computing_structure_solution 'SIR-97 (Altomare, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 1990)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _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^)+(0.0314P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct' _atom_sites_solution_secondary 'difmap' _atom_sites_solution_hydrogens 'geom' # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment 'constr' _refine_ls_extinction_method 'none' _refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.023(17) # Permitted for _chemical_absolute_configuration: # Absolute configuration details # rm = Det. by chiral ref. mol. with known abs.conf # ad = Det. by anomalous dispersion # rmad = Det. by 'rm' and 'ad' # syn = Det. with reference to synthesis # unk = Unknown/Arbitrary _chemical_absolute_configuration ad _refine_ls_number_reflns 11955 _refine_ls_number_parameters 667 _refine_ls_number_restraints 1 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0389 _refine_ls_R_factor_gt 0.0303 _refine_ls_wR_factor_ref 0.0620 _refine_ls_wR_factor_gt 0.0607 _refine_ls_goodness_of_fit_ref 0.904 _refine_ls_restrained_S_all 0.904 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.211 _refine_diff_density_min -0.409 _refine_diff_density_rms 0.112 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags I1 I Uani 0.61005(2) 0.89466(2) 0.43224(4) 1.000 0.0258(1) . . Ru1 Ru Uani 0.59122(2) 0.84749(3) 0.69919(5) 1.000 0.0160(1) . . P1 P Uani 0.70506(8) 0.81877(10) 0.76997(16) 1.000 0.0166(4) . . P2 P Uani 0.57279(7) 0.71121(11) 0.62392(14) 1.000 0.0173(4) . . C1 C Uani 0.5577(3) 0.8784(5) 0.9018(7) 1.000 0.0290(19) . . C2 C Uani 0.5015(3) 0.8473(5) 0.8017(7) 1.000 0.028(2) . . C3 C Uani 0.4890(3) 0.9042(5) 0.6837(7) 1.000 0.0277(19) . . C4 C Uani 0.5374(3) 0.9715(5) 0.7115(7) 1.000 0.0269(19) . . C5 C Uani 0.5788(3) 0.9563(4) 0.8458(7) 1.000 0.0271(19) . . C6 C Uani 0.7419(3) 0.7515(4) 0.6414(6) 1.000 0.0201(17) . . C7 C Uani 0.7069(3) 0.6626(4) 0.6147(7) 1.000 0.0216(17) . . C8 C Uani 0.6358(3) 0.6627(4) 0.5267(7) 1.000 0.0243(19) . . C9 C Uani 0.8184(3) 0.7438(4) 0.6640(7) 1.000 0.0317(17) . . C10 C Uani 0.7306(3) 0.7706(4) 0.9488(6) 1.000 0.0176(17) . . C11 C Uani 0.7625(3) 0.6903(4) 0.9756(7) 1.000 0.0218(19) . . C12 C Uani 0.7777(4) 0.6588(5) 1.1151(7) 1.000 0.028(2) . . C13 C Uani 0.7620(3) 0.7061(6) 1.2279(7) 1.000 0.0333(19) . . C14 C Uani 0.7317(4) 0.7846(5) 1.2041(7) 1.000 0.0308(19) . . C15 C Uani 0.7168(3) 0.8171(5) 1.0649(7) 1.000 0.0248(17) . . C16 C Uani 0.7636(3) 0.9111(4) 0.7921(6) 1.000 0.0167(17) . . C17 C Uani 0.7434(3) 0.9867(4) 0.7185(7) 1.000 0.0255(19) . . C18 C Uani 0.7882(3) 1.0546(4) 0.7266(7) 1.000 0.0288(19) . . C19 C Uani 0.8519(3) 1.0490(4) 0.8083(7) 1.000 0.0247(17) . . C20 C Uani 0.8714(3) 0.9755(4) 0.8844(7) 1.000 0.0258(19) . . C21 C Uani 0.8274(3) 0.9070(4) 0.8776(6) 1.000 0.0235(17) . . C22 C Uani 0.4928(3) 0.6969(4) 0.4975(6) 1.000 0.0224(17) . . C23 C Uani 0.4901(3) 0.7134(5) 0.3525(6) 1.000 0.0285(17) . . C24 C Uani 0.4274(4) 0.7087(6) 0.2579(7) 1.000 0.040(2) . . C25 C Uani 0.3701(4) 0.6858(5) 0.3064(9) 1.000 0.040(2) . . C26 C Uani 0.3721(4) 0.6691(5) 0.4500(8) 1.000 0.037(2) . . C27 C Uani 0.4332(3) 0.6744(5) 0.5451(8) 1.000 0.030(2) . . C28 C Uani 0.5661(3) 0.6314(4) 0.7641(7) 1.000 0.0214(17) . . C29 C Uani 0.5849(3) 0.6535(4) 0.9054(7) 1.000 0.0240(17) . . C30 C Uani 0.5818(4) 0.5926(5) 1.0143(8) 1.000 0.0303(19) . . C31 C Uani 0.5596(3) 0.5129(5) 0.9775(8) 1.000 0.037(2) . . C32 C Uani 0.5411(4) 0.4888(5) 0.8382(8) 1.000 0.036(3) . . C33 C Uani 0.5440(3) 0.5478(5) 0.7290(8) 1.000 0.031(2) . . I2 I Uani 0.88151(2) 0.21422(2) 0.54143(4) 1.000 0.0225(1) . . Ru2 Ru Uani 0.90497(2) 0.27070(3) 0.28361(5) 1.000 0.0151(1) . . P3 P Uani 0.92070(7) 0.40550(10) 0.37247(15) 1.000 0.0156(4) . . P4 P Uani 0.79148(7) 0.29574(9) 0.20997(15) 1.000 0.0152(4) . . C34 C Uani 0.9428(3) 0.2480(5) 0.0837(8) 1.000 0.0255(17) . . C35 C Uani 0.9203(3) 0.1686(5) 0.1274(7) 1.000 0.027(2) . . C36 C Uani 0.9595(3) 0.1480(5) 0.2595(7) 1.000 0.0279(19) . . C37 C Uani 1.0072(3) 0.2153(5) 0.3027(7) 1.000 0.0254(19) . . C38 C Uani 0.9972(3) 0.2758(5) 0.1913(7) 1.000 0.0253(19) . . C39 C Uani 0.8549(3) 0.4478(4) 0.4685(6) 1.000 0.0192(17) . . C40 C Uani 0.7848(3) 0.4496(4) 0.3694(6) 1.000 0.0210(17) . . C41 C Uani 0.7511(3) 0.3636(4) 0.3289(6) 1.000 0.0198(17) . . C42 C Uani 0.8702(2) 0.5346(3) 0.5410(6) 1.000 0.0246(16) . . C43 C Uani 0.9990(3) 0.4164(4) 0.5065(6) 1.000 0.0193(17) . . C44 C Uani 1.0602(3) 0.4390(4) 0.4667(7) 1.000 0.0241(17) . . C45 C Uani 1.1200(4) 0.4396(5) 0.5678(8) 1.000 0.033(2) . . C46 C Uani 1.1195(4) 0.4186(5) 0.7078(8) 1.000 0.037(2) . . C47 C Uani 1.0589(4) 0.3958(5) 0.7486(7) 1.000 0.0298(17) . . C48 C Uani 0.9992(3) 0.3932(5) 0.6493(6) 1.000 0.0276(17) . . C49 C Uani 0.9298(3) 0.4895(4) 0.2418(6) 1.000 0.0179(17) . . C50 C Uani 0.9083(3) 0.4727(4) 0.0951(7) 1.000 0.0215(17) . . C51 C Uani 0.9127(4) 0.5336(5) -0.0071(7) 1.000 0.0317(19) . . C52 C Uani 0.9393(3) 0.6131(5) 0.0314(8) 1.000 0.0289(19) . . C53 C Uani 0.9614(3) 0.6308(5) 0.1762(8) 1.000 0.028(2) . . C54 C Uani 0.9571(3) 0.5704(4) 0.2794(7) 1.000 0.0241(19) . . C55 C Uani 0.7652(3) 0.3447(4) 0.0313(6) 1.000 0.0180(17) . . C56 C Uani 0.7824(3) 0.3033(4) -0.0865(7) 1.000 0.0219(17) . . C57 C Uani 0.7662(4) 0.3381(5) -0.2229(7) 1.000 0.034(2) . . C58 C Uani 0.7331(3) 0.4162(5) -0.2424(7) 1.000 0.0308(19) . . C59 C Uani 0.7146(3) 0.4567(5) -0.1281(7) 1.000 0.028(2) . . C60 C Uani 0.7304(3) 0.4214(4) 0.0081(7) 1.000 0.0218(17) . . C61 C Uani 0.7347(3) 0.2024(4) 0.1901(6) 1.000 0.0180(17) . . C62 C Uani 0.6657(3) 0.2106(5) 0.1268(6) 1.000 0.0220(17) . . C63 C Uani 0.6225(3) 0.1422(5) 0.1165(6) 1.000 0.0232(19) . . C64 C Uani 0.6459(3) 0.0637(4) 0.1704(7) 1.000 0.0263(19) . . C65 C Uani 0.7136(3) 0.0543(4) 0.2324(7) 1.000 0.0284(17) . . C66 C Uani 0.7580(3) 0.1231(4) 0.2423(6) 1.000 0.0234(17) . . H1A H Uiso 0.57760 0.85210 0.99000 1.000 0.0350 calc R H2A H Uiso 0.47650 0.79670 0.81220 1.000 0.0350 calc R H3A H Uiso 0.45440 0.89850 0.60090 1.000 0.0330 calc R H4A H Uiso 0.54110 1.01870 0.65000 1.000 0.0320 calc R H5A H Uiso 0.61490 0.99200 0.89140 1.000 0.0320 calc R H6 H Uiso 0.72950 0.78200 0.54730 1.000 0.0240 calc R H7A H Uiso 0.73600 0.62570 0.56570 1.000 0.0260 calc R H7B H Uiso 0.70510 0.63630 0.70920 1.000 0.0260 calc R H8A H Uiso 0.62200 0.60310 0.50070 1.000 0.0290 calc R H8B H Uiso 0.63590 0.69480 0.43650 1.000 0.0290 calc R H9A H Uiso 0.83170 0.71670 0.57970 1.000 0.0380 calc R H9B H Uiso 0.83440 0.70890 0.74950 1.000 0.0380 calc R H9C H Uiso 0.83890 0.80090 0.67740 1.000 0.0380 calc R H11 H Uiso 0.77360 0.65760 0.89810 1.000 0.0270 calc R H12 H Uiso 0.79900 0.60450 1.13280 1.000 0.0340 calc R H13 H Uiso 0.77230 0.68410 1.32300 1.000 0.0400 calc R H14 H Uiso 0.72090 0.81680 1.28230 1.000 0.0370 calc R H15 H Uiso 0.69690 0.87220 1.04930 1.000 0.0300 calc R H17 H Uiso 0.69890 0.99150 0.66280 1.000 0.0310 calc R H18 H Uiso 0.77460 1.10570 0.67500 1.000 0.0350 calc R H19 H Uiso 0.88270 1.09580 0.81250 1.000 0.0300 calc R H20 H Uiso 0.91550 0.97190 0.94200 1.000 0.0310 calc R H21 H Uiso 0.84090 0.85680 0.93190 1.000 0.0280 calc R H23 H Uiso 0.53040 0.72780 0.31740 1.000 0.0340 calc R H24 H Uiso 0.42510 0.72170 0.15900 1.000 0.0490 calc R H25 H Uiso 0.32820 0.68120 0.24090 1.000 0.0480 calc R H26 H Uiso 0.33160 0.65400 0.48370 1.000 0.0440 calc R H27 H Uiso 0.43440 0.66250 0.64420 1.000 0.0350 calc R H29 H Uiso 0.60010 0.71000 0.93050 1.000 0.0290 calc R H30 H Uiso 0.59520 0.60770 1.11260 1.000 0.0360 calc R H31 H Uiso 0.55690 0.47250 1.05120 1.000 0.0440 calc R H32 H Uiso 0.52630 0.43200 0.81520 1.000 0.0430 calc R H33 H Uiso 0.53090 0.53140 0.63120 1.000 0.0370 calc R H34A H Uiso 0.92480 0.27760 -0.00250 1.000 0.0310 calc R H35A H Uiso 0.88440 0.13490 0.07550 1.000 0.0330 calc R H36A H Uiso 0.95530 0.09730 0.31260 1.000 0.0330 calc R H37A H Uiso 1.03940 0.21840 0.38980 1.000 0.0310 calc R H38A H Uiso 1.02270 0.32700 0.18850 1.000 0.0300 calc R H39 H Uiso 0.85120 0.40610 0.54690 1.000 0.0230 calc R H40A H Uiso 0.75360 0.48410 0.41680 1.000 0.0250 calc R H40B H Uiso 0.78990 0.47950 0.27960 1.000 0.0250 calc R H41A H Uiso 0.70340 0.37410 0.28180 1.000 0.0240 calc R H41B H Uiso 0.74970 0.33140 0.41860 1.000 0.0240 calc R H42A H Uiso 0.83450 0.54890 0.59590 1.000 0.0300 calc R H42B H Uiso 0.87180 0.57850 0.46750 1.000 0.0300 calc R H42C H Uiso 0.91440 0.53230 0.60610 1.000 0.0300 calc R H44 H Uiso 1.06120 0.45430 0.36980 1.000 0.0290 calc R H45 H Uiso 1.16170 0.45490 0.53920 1.000 0.0400 calc R H46 H Uiso 1.16060 0.41970 0.77660 1.000 0.0440 calc R H47 H Uiso 1.05830 0.38170 0.84610 1.000 0.0360 calc R H48 H Uiso 0.95810 0.37560 0.67810 1.000 0.0340 calc R H50 H Uiso 0.89030 0.41800 0.06580 1.000 0.0260 calc R H51 H Uiso 0.89710 0.52080 -0.10580 1.000 0.0380 calc R H52 H Uiso 0.94250 0.65520 -0.03970 1.000 0.0350 calc R H53 H Uiso 0.97980 0.68560 0.20420 1.000 0.0340 calc R H54 H Uiso 0.97290 0.58370 0.37780 1.000 0.0290 calc R H56 H Uiso 0.80580 0.25020 -0.07360 1.000 0.0270 calc R H57 H Uiso 0.77770 0.30850 -0.30310 1.000 0.0410 calc R H58 H Uiso 0.72340 0.44140 -0.33530 1.000 0.0370 calc R H59 H Uiso 0.69070 0.50950 -0.14170 1.000 0.0340 calc R H60 H Uiso 0.71710 0.45030 0.08710 1.000 0.0260 calc R H62 H Uiso 0.64890 0.26460 0.09050 1.000 0.0260 calc R H63 H Uiso 0.57610 0.14890 0.07200 1.000 0.0270 calc R H64 H Uiso 0.61560 0.01640 0.16490 1.000 0.0320 calc R H65 H Uiso 0.72990 0.00010 0.26870 1.000 0.0340 calc R H66 H Uiso 0.80450 0.11580 0.28490 1.000 0.0280 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I1 0.0291(2) 0.0254(2) 0.0233(2) 0.0090(2) 0.0059(2) 0.0046(2) Ru1 0.0148(2) 0.0147(2) 0.0184(2) 0.0007(2) 0.0028(2) 0.0011(2) P1 0.0183(7) 0.0138(7) 0.0174(7) 0.0021(5) 0.0026(6) 0.0006(6) P2 0.0153(6) 0.0176(7) 0.0184(7) -0.0001(7) 0.0015(6) -0.0009(7) C1 0.030(3) 0.035(4) 0.025(3) -0.003(3) 0.013(3) 0.013(3) C2 0.018(3) 0.033(4) 0.038(4) -0.008(3) 0.015(3) -0.001(3) C3 0.024(3) 0.024(4) 0.034(3) -0.005(3) 0.002(3) 0.007(3) C4 0.027(3) 0.027(4) 0.029(3) -0.003(3) 0.011(3) 0.008(3) C5 0.023(3) 0.021(3) 0.038(4) -0.007(3) 0.007(3) 0.004(2) C6 0.020(3) 0.019(3) 0.022(3) -0.003(2) 0.006(2) 0.004(2) C7 0.021(3) 0.017(3) 0.027(3) -0.002(2) 0.005(3) 0.005(2) C8 0.025(3) 0.025(4) 0.023(3) -0.008(3) 0.005(3) 0.004(3) C9 0.030(3) 0.032(3) 0.033(3) -0.006(2) 0.005(3) 0.001(2) C10 0.015(3) 0.018(3) 0.019(3) -0.001(2) 0.001(2) -0.004(2) C11 0.022(3) 0.023(4) 0.020(3) 0.002(2) 0.003(3) 0.000(2) C12 0.031(3) 0.022(4) 0.031(4) 0.009(3) 0.004(3) 0.003(3) C13 0.032(3) 0.047(4) 0.020(3) 0.017(3) 0.002(3) 0.004(4) C14 0.032(3) 0.038(4) 0.022(3) -0.004(3) 0.004(3) 0.005(3) C15 0.025(3) 0.025(3) 0.024(3) 0.004(3) 0.003(3) 0.006(3) C16 0.019(3) 0.015(3) 0.017(3) 0.000(2) 0.006(2) -0.003(2) C17 0.021(3) 0.022(3) 0.034(4) 0.006(3) 0.006(3) -0.001(2) C18 0.024(3) 0.025(3) 0.038(4) 0.009(3) 0.007(3) -0.003(2) C19 0.027(3) 0.022(3) 0.027(3) -0.002(2) 0.010(3) -0.008(3) C20 0.020(3) 0.032(4) 0.023(3) 0.000(3) -0.003(3) -0.002(3) C21 0.027(3) 0.019(3) 0.024(3) 0.005(2) 0.003(3) -0.006(3) C22 0.023(3) 0.016(3) 0.024(3) -0.005(2) -0.007(3) 0.002(2) C23 0.030(3) 0.029(3) 0.025(3) -0.003(3) 0.001(3) -0.005(3) C24 0.043(4) 0.048(4) 0.023(3) 0.003(3) -0.014(3) 0.002(4) C25 0.027(3) 0.037(4) 0.047(4) -0.007(3) -0.016(3) -0.003(3) C26 0.022(3) 0.038(4) 0.048(4) -0.003(3) -0.003(3) -0.004(3) C27 0.024(3) 0.035(4) 0.029(4) 0.000(3) 0.002(3) 0.000(3) C28 0.017(3) 0.019(3) 0.027(3) 0.005(2) 0.001(3) 0.000(2) C29 0.023(3) 0.023(3) 0.028(3) 0.009(2) 0.010(3) 0.000(2) C30 0.025(3) 0.039(4) 0.028(3) 0.009(3) 0.008(3) -0.004(3) C31 0.023(3) 0.043(4) 0.045(4) 0.028(3) 0.005(3) -0.004(3) C32 0.029(4) 0.021(4) 0.053(5) 0.017(3) -0.004(4) -0.008(3) C33 0.018(3) 0.028(4) 0.043(4) 0.005(3) -0.002(3) -0.003(3) I2 0.0241(2) 0.0200(2) 0.0233(2) 0.0066(2) 0.0043(2) 0.0024(2) Ru2 0.0130(2) 0.0133(2) 0.0190(2) -0.0009(2) 0.0030(2) 0.0004(2) P3 0.0165(6) 0.0137(8) 0.0160(7) 0.0002(6) 0.0016(6) -0.0006(6) P4 0.0141(7) 0.0150(8) 0.0168(7) -0.0001(5) 0.0034(6) -0.0004(5) C34 0.025(3) 0.027(3) 0.028(3) 0.000(3) 0.014(3) 0.008(3) C35 0.018(3) 0.029(4) 0.035(4) -0.013(3) 0.006(3) 0.002(3) C36 0.025(3) 0.021(3) 0.040(4) -0.002(3) 0.012(3) 0.006(3) C37 0.014(3) 0.030(4) 0.033(3) -0.006(3) 0.006(3) 0.005(3) C38 0.023(3) 0.018(3) 0.038(4) -0.004(3) 0.014(3) 0.000(3) C39 0.024(3) 0.015(3) 0.019(3) 0.001(2) 0.005(2) 0.000(2) C40 0.018(3) 0.024(3) 0.022(3) -0.005(2) 0.006(3) 0.005(2) C41 0.018(3) 0.022(3) 0.021(3) 0.002(2) 0.008(2) 0.000(2) C42 0.021(2) 0.028(3) 0.024(3) -0.004(2) 0.002(2) 0.003(2) C43 0.019(3) 0.018(3) 0.020(3) -0.003(2) 0.001(2) 0.003(2) C44 0.023(3) 0.023(3) 0.025(3) -0.003(2) 0.001(3) 0.001(2) C45 0.020(3) 0.039(4) 0.040(4) -0.004(3) 0.002(3) -0.002(3) C46 0.026(3) 0.044(4) 0.033(4) -0.002(3) -0.016(3) 0.002(3) C47 0.038(3) 0.024(3) 0.024(3) 0.000(3) -0.004(3) -0.006(3) C48 0.033(3) 0.026(3) 0.021(3) 0.003(3) -0.003(3) -0.005(3) C49 0.010(3) 0.022(3) 0.022(3) 0.005(2) 0.004(2) -0.001(2) C50 0.016(3) 0.024(3) 0.024(3) -0.001(2) 0.002(3) -0.001(2) C51 0.025(3) 0.049(4) 0.020(3) 0.010(3) 0.001(3) -0.002(3) C52 0.018(3) 0.024(3) 0.043(4) 0.019(3) 0.001(3) -0.002(2) C53 0.017(3) 0.024(4) 0.041(4) 0.004(3) 0.000(3) -0.006(3) C54 0.023(3) 0.023(4) 0.024(3) 0.001(3) -0.002(3) 0.003(3) C55 0.012(3) 0.023(3) 0.018(3) 0.008(2) 0.000(2) -0.003(2) C56 0.021(3) 0.023(3) 0.022(3) 0.000(2) 0.005(3) 0.002(2) C57 0.031(4) 0.050(5) 0.023(3) -0.003(3) 0.008(3) -0.001(3) C58 0.028(3) 0.040(4) 0.024(3) 0.014(3) 0.004(3) -0.001(3) C59 0.022(3) 0.028(4) 0.033(4) 0.003(3) 0.003(3) -0.001(3) C60 0.020(3) 0.020(3) 0.025(3) -0.001(2) 0.003(3) -0.002(2) C61 0.017(3) 0.017(3) 0.021(3) -0.003(2) 0.006(2) -0.002(3) C62 0.018(3) 0.024(3) 0.023(3) 0.001(3) 0.001(2) 0.004(3) C63 0.014(3) 0.035(4) 0.019(3) 0.000(3) -0.001(2) -0.008(2) C64 0.026(3) 0.028(4) 0.025(3) -0.002(3) 0.005(3) -0.014(3) C65 0.033(3) 0.017(3) 0.033(3) 0.000(2) 0.000(3) -0.002(2) C66 0.022(3) 0.025(3) 0.022(3) 0.001(2) 0.001(2) 0.000(2) _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I1 Ru1 2.7177(6) . . yes I2 Ru2 2.7093(6) . . yes Ru1 P2 2.2554(18) . . yes Ru1 C1 2.191(7) . . yes Ru1 C2 2.181(6) . . yes Ru1 C3 2.204(6) . . yes Ru1 C4 2.229(7) . . yes Ru1 C5 2.235(6) . . yes Ru1 P1 2.2934(17) . . yes Ru2 C38 2.173(6) . . yes Ru2 P3 2.2695(16) . . yes Ru2 P4 2.2795(15) . . yes Ru2 C34 2.185(7) . . yes Ru2 C35 2.232(7) . . yes Ru2 C36 2.237(7) . . yes Ru2 C37 2.192(6) . . yes P1 C10 1.837(6) . . yes P1 C16 1.845(6) . . yes P1 C6 1.855(6) . . yes P2 C8 1.847(6) . . yes P2 C22 1.828(6) . . yes P2 C28 1.842(7) . . yes P3 C39 1.846(6) . . yes P3 C43 1.834(6) . . yes P3 C49 1.834(6) . . yes P4 C61 1.836(6) . . yes P4 C55 1.843(6) . . yes P4 C41 1.833(6) . . yes C1 C5 1.421(10) . . no C1 C2 1.417(9) . . no C2 C3 1.413(10) . . no C3 C4 1.420(10) . . no C4 C5 1.405(9) . . no C6 C9 1.507(9) . . no C6 C7 1.556(9) . . no C7 C8 1.510(9) . . no C10 C11 1.410(9) . . no C10 C15 1.384(9) . . no C11 C12 1.389(9) . . no C12 C13 1.378(10) . . no C13 C14 1.369(12) . . no C14 C15 1.392(9) . . no C16 C17 1.394(9) . . no C16 C21 1.381(8) . . no C17 C18 1.381(9) . . no C18 C19 1.366(9) . . no C19 C20 1.374(9) . . no C20 C21 1.379(9) . . no C22 C27 1.389(9) . . no C22 C23 1.386(8) . . no C23 C24 1.403(10) . . no C24 C25 1.353(11) . . no C25 C26 1.375(11) . . no C26 C27 1.381(10) . . no C28 C29 1.365(9) . . no C28 C33 1.400(10) . . no C29 C30 1.411(10) . . no C30 C31 1.347(11) . . no C31 C32 1.356(11) . . no C32 C33 1.393(11) . . no C1 H1A 0.9500 . . no C2 H2A 0.9500 . . no C3 H3A 0.9500 . . no C4 H4A 0.9500 . . no C5 H5A 0.9500 . . no C6 H6 1.0000 . . no C7 H7B 0.9900 . . no C7 H7A 0.9900 . . no C8 H8A 0.9900 . . no C8 H8B 0.9900 . . no C9 H9A 0.9800 . . no C9 H9B 0.9800 . . no C9 H9C 0.9800 . . no C11 H11 0.9500 . . no C12 H12 0.9500 . . no C13 H13 0.9500 . . no C14 H14 0.9500 . . no C15 H15 0.9500 . . no C17 H17 0.9500 . . no C18 H18 0.9500 . . no C19 H19 0.9500 . . no C20 H20 0.9500 . . no C21 H21 0.9500 . . no C23 H23 0.9500 . . no C24 H24 0.9500 . . no C25 H25 0.9500 . . no C26 H26 0.9500 . . no C27 H27 0.9500 . . no C29 H29 0.9500 . . no C30 H30 0.9500 . . no C31 H31 0.9500 . . no C32 H32 0.9500 . . no C33 H33 0.9500 . . no C34 C35 1.407(11) . . no C34 C38 1.416(10) . . no C35 C36 1.387(9) . . no C36 C37 1.428(10) . . no C37 C38 1.403(10) . . no C39 C40 1.538(8) . . no C39 C42 1.526(8) . . no C40 C41 1.521(9) . . no C43 C44 1.385(9) . . no C43 C48 1.397(8) . . no C44 C45 1.389(10) . . no C45 C46 1.365(11) . . no C46 C47 1.379(11) . . no C47 C48 1.379(9) . . no C49 C50 1.401(9) . . no C49 C54 1.398(9) . . no C50 C51 1.370(10) . . no C51 C52 1.375(11) . . no C52 C53 1.388(11) . . no C53 C54 1.371(10) . . no C55 C56 1.383(9) . . no C55 C60 1.383(9) . . no C56 C57 1.383(9) . . no C57 C58 1.385(11) . . no C58 C59 1.359(10) . . no C59 C60 1.384(9) . . no C61 C62 1.405(8) . . no C61 C66 1.384(9) . . no C62 C63 1.366(10) . . no C63 C64 1.378(10) . . no C64 C65 1.380(9) . . no C65 C66 1.386(9) . . no C34 H34A 0.9500 . . no C35 H35A 0.9500 . . no C36 H36A 0.9500 . . no C37 H37A 0.9500 . . no C38 H38A 0.9500 . . no C39 H39 1.0000 . . no C40 H40A 0.9900 . . no C40 H40B 0.9900 . . no C41 H41A 0.9900 . . no C41 H41B 0.9900 . . no C42 H42A 0.9800 . . no C42 H42B 0.9800 . . no C42 H42C 0.9800 . . no C44 H44 0.9500 . . no C45 H45 0.9500 . . no C46 H46 0.9500 . . no C47 H47 0.9500 . . no C48 H48 0.9500 . . no C50 H50 0.9500 . . no C51 H51 0.9500 . . no C52 H52 0.9500 . . no C53 H53 0.9500 . . no C54 H54 0.9500 . . no C56 H56 0.9500 . . no C57 H57 0.9500 . . no C58 H58 0.9500 . . no C59 H59 0.9500 . . no C60 H60 0.9500 . . no C62 H62 0.9500 . . no C63 H63 0.9500 . . no C64 H64 0.9500 . . no C65 H65 0.9500 . . no C66 H66 0.9500 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I1 Ru1 P1 91.74(4) . . . yes I1 Ru1 P2 90.31(4) . . . yes I1 Ru1 C1 149.9(2) . . . yes I1 Ru1 C2 132.28(18) . . . yes I1 Ru1 C3 96.23(17) . . . yes I1 Ru1 C4 87.71(17) . . . yes I1 Ru1 C5 114.69(16) . . . yes P1 Ru1 P2 90.23(6) . . . yes P1 Ru1 C1 103.22(17) . . . yes P1 Ru1 C2 135.87(18) . . . yes P1 Ru1 C3 162.52(19) . . . yes P1 Ru1 C4 128.01(17) . . . yes P1 Ru1 C5 100.47(16) . . . yes P2 Ru1 C1 115.2(2) . . . yes P2 Ru1 C2 92.2(2) . . . yes P2 Ru1 C3 105.2(2) . . . yes P2 Ru1 C4 141.74(17) . . . yes P2 Ru1 C5 152.19(17) . . . yes C1 Ru1 C2 37.8(2) . . . yes C1 Ru1 C3 63.0(2) . . . yes C1 Ru1 C4 62.5(3) . . . yes C1 Ru1 C5 37.4(3) . . . yes C2 Ru1 C3 37.6(3) . . . yes C2 Ru1 C4 62.4(3) . . . yes C2 Ru1 C5 62.3(3) . . . yes C3 Ru1 C4 37.4(3) . . . yes C3 Ru1 C5 62.1(2) . . . yes C4 Ru1 C5 36.7(2) . . . yes C34 Ru2 C37 63.1(2) . . . yes C34 Ru2 C38 37.9(2) . . . yes C35 Ru2 C36 36.2(2) . . . yes C35 Ru2 C37 62.4(2) . . . yes C35 Ru2 C38 62.3(3) . . . yes C36 Ru2 C37 37.6(3) . . . yes C36 Ru2 C38 61.9(3) . . . yes C37 Ru2 C38 37.5(3) . . . yes P3 Ru2 C38 92.5(2) . . . yes P4 Ru2 C34 103.96(18) . . . yes P4 Ru2 C35 99.59(16) . . . yes I2 Ru2 P3 90.26(4) . . . yes I2 Ru2 P4 90.52(4) . . . yes I2 Ru2 C34 150.0(2) . . . yes I2 Ru2 C35 115.32(19) . . . yes I2 Ru2 C36 88.69(17) . . . yes I2 Ru2 C37 96.00(18) . . . yes I2 Ru2 C38 131.85(18) . . . yes P3 Ru2 P4 91.01(5) . . . yes P3 Ru2 C34 115.1(2) . . . yes P3 Ru2 C35 151.96(18) . . . yes P3 Ru2 C36 142.80(17) . . . yes P3 Ru2 C37 105.7(2) . . . yes C34 Ru2 C36 61.5(3) . . . yes P4 Ru2 C37 161.94(19) . . . yes P4 Ru2 C38 137.42(18) . . . yes P4 Ru2 C36 126.18(17) . . . yes C34 Ru2 C35 37.1(3) . . . yes Ru1 P1 C6 114.0(2) . . . yes Ru1 P1 C10 116.5(2) . . . yes Ru1 P1 C16 117.0(2) . . . yes C6 P1 C10 107.0(3) . . . yes C6 P1 C16 101.6(3) . . . yes C10 P1 C16 98.7(3) . . . yes C8 P2 C22 102.5(3) . . . yes C8 P2 C28 102.9(3) . . . yes Ru1 P2 C28 116.2(2) . . . yes Ru1 P2 C8 117.3(2) . . . yes Ru1 P2 C22 113.3(2) . . . yes C22 P2 C28 102.7(3) . . . yes Ru2 P3 C39 116.8(2) . . . yes Ru2 P3 C43 112.7(2) . . . yes C39 P3 C43 102.7(3) . . . yes C39 P3 C49 103.8(3) . . . yes Ru2 P3 C49 116.1(2) . . . yes C43 P3 C49 103.0(3) . . . yes Ru2 P4 C55 117.1(2) . . . yes Ru2 P4 C61 117.1(2) . . . yes C41 P4 C55 103.7(3) . . . yes C41 P4 C61 101.1(3) . . . yes C55 P4 C61 99.6(3) . . . yes Ru2 P4 C41 115.7(2) . . . yes Ru1 C1 C2 70.7(4) . . . yes Ru1 C1 C5 73.0(4) . . . yes C2 C1 C5 107.3(6) . . . no C1 C2 C3 108.5(6) . . . no Ru1 C2 C3 72.1(4) . . . yes Ru1 C2 C1 71.5(4) . . . yes Ru1 C3 C4 72.3(4) . . . yes Ru1 C3 C2 70.3(4) . . . yes C2 C3 C4 107.6(6) . . . no Ru1 C4 C3 70.3(4) . . . yes Ru1 C4 C5 71.9(4) . . . yes C3 C4 C5 108.2(6) . . . no Ru1 C5 C1 69.6(4) . . . yes Ru1 C5 C4 71.4(4) . . . yes C1 C5 C4 108.4(6) . . . no C7 C6 C9 111.4(5) . . . no P1 C6 C7 113.2(4) . . . yes P1 C6 C9 117.5(4) . . . yes C6 C7 C8 116.0(5) . . . no P2 C8 C7 112.4(4) . . . yes C11 C10 C15 118.2(6) . . . no P1 C10 C11 124.9(5) . . . yes P1 C10 C15 116.9(5) . . . yes C10 C11 C12 120.1(6) . . . no C11 C12 C13 120.2(7) . . . no C12 C13 C14 120.6(6) . . . no C13 C14 C15 119.8(7) . . . no C10 C15 C14 121.2(7) . . . no P1 C16 C17 119.1(5) . . . yes P1 C16 C21 121.9(5) . . . yes C17 C16 C21 119.0(6) . . . no C16 C17 C18 119.9(6) . . . no C17 C18 C19 120.6(6) . . . no C18 C19 C20 119.8(6) . . . no C19 C20 C21 120.5(6) . . . no C16 C21 C20 120.2(6) . . . no P2 C22 C27 121.1(5) . . . yes C23 C22 C27 118.9(6) . . . no P2 C22 C23 119.9(5) . . . yes C22 C23 C24 119.5(6) . . . no C23 C24 C25 120.6(6) . . . no C24 C25 C26 120.5(7) . . . no C25 C26 C27 119.8(7) . . . no C22 C27 C26 120.7(7) . . . no P2 C28 C29 119.3(5) . . . yes P2 C28 C33 121.5(5) . . . yes C29 C28 C33 119.2(6) . . . no C28 C29 C30 120.2(6) . . . no C29 C30 C31 119.4(7) . . . no C30 C31 C32 121.9(7) . . . no C31 C32 C33 119.7(7) . . . no C28 C33 C32 119.7(7) . . . no C2 C1 H1A 126.00 . . . no C5 C1 H1A 126.00 . . . no Ru1 C1 H1A 122.00 . . . no C3 C2 H2A 126.00 . . . no C1 C2 H2A 126.00 . . . no Ru1 C2 H2A 122.00 . . . no C2 C3 H3A 126.00 . . . no Ru1 C3 H3A 123.00 . . . no C4 C3 H3A 126.00 . . . no C3 C4 H4A 126.00 . . . no Ru1 C4 H4A 124.00 . . . no C5 C4 H4A 126.00 . . . no C1 C5 H5A 126.00 . . . no Ru1 C5 H5A 125.00 . . . no C4 C5 H5A 126.00 . . . no C9 C6 H6 104.00 . . . no P1 C6 H6 104.00 . . . no C7 C6 H6 104.00 . . . no C6 C7 H7B 108.00 . . . no C8 C7 H7A 108.00 . . . no C8 C7 H7B 108.00 . . . no H7A C7 H7B 107.00 . . . no C6 C7 H7A 108.00 . . . no P2 C8 H8A 109.00 . . . no C7 C8 H8A 109.00 . . . no C7 C8 H8B 109.00 . . . no P2 C8 H8B 109.00 . . . no H8A C8 H8B 108.00 . . . no C6 C9 H9A 109.00 . . . no C6 C9 H9B 109.00 . . . no C6 C9 H9C 109.00 . . . no H9A C9 H9B 110.00 . . . no H9A C9 H9C 109.00 . . . no H9B C9 H9C 109.00 . . . no C12 C11 H11 120.00 . . . no C10 C11 H11 120.00 . . . no C13 C12 H12 120.00 . . . no C11 C12 H12 120.00 . . . no C12 C13 H13 120.00 . . . no C14 C13 H13 120.00 . . . no C13 C14 H14 120.00 . . . no C15 C14 H14 120.00 . . . no C10 C15 H15 119.00 . . . no C14 C15 H15 119.00 . . . no C16 C17 H17 120.00 . . . no C18 C17 H17 120.00 . . . no C19 C18 H18 120.00 . . . no C17 C18 H18 120.00 . . . no C20 C19 H19 120.00 . . . no C18 C19 H19 120.00 . . . no C19 C20 H20 120.00 . . . no C21 C20 H20 120.00 . . . no C16 C21 H21 120.00 . . . no C20 C21 H21 120.00 . . . no C24 C23 H23 120.00 . . . no C22 C23 H23 120.00 . . . no C23 C24 H24 120.00 . . . no C25 C24 H24 120.00 . . . no C24 C25 H25 120.00 . . . no C26 C25 H25 120.00 . . . no C27 C26 H26 120.00 . . . no C25 C26 H26 120.00 . . . no C22 C27 H27 120.00 . . . no C26 C27 H27 120.00 . . . no C28 C29 H29 120.00 . . . no C30 C29 H29 120.00 . . . no C31 C30 H30 120.00 . . . no C29 C30 H30 120.00 . . . no C32 C31 H31 119.00 . . . no C30 C31 H31 119.00 . . . no C31 C32 H32 120.00 . . . no C33 C32 H32 120.00 . . . no C32 C33 H33 120.00 . . . no C28 C33 H33 120.00 . . . no Ru2 C34 C35 73.3(4) . . . yes Ru2 C34 C38 70.6(4) . . . yes C35 C34 C38 107.7(6) . . . no Ru2 C35 C34 69.6(4) . . . yes Ru2 C35 C36 72.1(4) . . . yes C34 C35 C36 108.1(6) . . . no Ru2 C36 C35 71.7(4) . . . yes Ru2 C36 C37 69.5(4) . . . yes C35 C36 C37 109.0(6) . . . no Ru2 C37 C36 72.9(4) . . . yes Ru2 C37 C38 70.5(4) . . . yes C36 C37 C38 106.5(6) . . . no Ru2 C38 C34 71.5(4) . . . yes Ru2 C38 C37 72.0(4) . . . yes C34 C38 C37 108.7(6) . . . no P3 C39 C40 110.8(4) . . . yes P3 C39 C42 115.9(4) . . . yes C40 C39 C42 110.1(5) . . . no C39 C40 C41 116.7(5) . . . no P4 C41 C40 116.3(4) . . . yes P3 C43 C44 121.2(4) . . . yes P3 C43 C48 119.9(5) . . . yes C44 C43 C48 118.5(6) . . . no C43 C44 C45 120.3(6) . . . no C44 C45 C46 120.8(7) . . . no C45 C46 C47 119.4(7) . . . no C46 C47 C48 120.7(6) . . . no C43 C48 C47 120.2(6) . . . no P3 C49 C50 118.9(5) . . . yes P3 C49 C54 123.9(4) . . . yes C50 C49 C54 117.2(6) . . . no C49 C50 C51 121.4(6) . . . no C50 C51 C52 120.8(6) . . . no C51 C52 C53 118.7(7) . . . no C52 C53 C54 121.0(7) . . . no C49 C54 C53 120.9(6) . . . no P4 C55 C56 118.2(5) . . . yes P4 C55 C60 123.9(5) . . . yes C56 C55 C60 117.9(6) . . . no C55 C56 C57 121.1(6) . . . no C56 C57 C58 119.8(6) . . . no C57 C58 C59 119.7(6) . . . no C58 C59 C60 120.3(7) . . . no C55 C60 C59 121.2(6) . . . no P4 C61 C62 120.7(5) . . . yes P4 C61 C66 120.9(5) . . . yes C62 C61 C66 118.3(6) . . . no C61 C62 C63 121.1(7) . . . no C62 C63 C64 120.2(6) . . . no C63 C64 C65 119.5(6) . . . no C64 C65 C66 120.7(6) . . . no C61 C66 C65 120.1(6) . . . no Ru2 C34 H34A 122.00 . . . no C35 C34 H34A 126.00 . . . no C38 C34 H34A 126.00 . . . no Ru2 C35 H35A 124.00 . . . no C34 C35 H35A 126.00 . . . no C36 C35 H35A 126.00 . . . no Ru2 C36 H36A 125.00 . . . no C35 C36 H36A 125.00 . . . no C37 C36 H36A 126.00 . . . no Ru2 C37 H37A 122.00 . . . no C36 C37 H37A 127.00 . . . no C38 C37 H37A 127.00 . . . no Ru2 C38 H38A 122.00 . . . no C34 C38 H38A 126.00 . . . no C37 C38 H38A 126.00 . . . no P3 C39 H39 106.00 . . . no C40 C39 H39 106.00 . . . no C42 C39 H39 106.00 . . . no C39 C40 H40A 108.00 . . . no C39 C40 H40B 108.00 . . . no C41 C40 H40A 108.00 . . . no C41 C40 H40B 108.00 . . . no H40A C40 H40B 107.00 . . . no P4 C41 H41A 108.00 . . . no P4 C41 H41B 108.00 . . . no C40 C41 H41A 108.00 . . . no C40 C41 H41B 108.00 . . . no H41A C41 H41B 107.00 . . . no C39 C42 H42A 110.00 . . . no C39 C42 H42B 109.00 . . . no C39 C42 H42C 110.00 . . . no H42A C42 H42B 110.00 . . . no H42A C42 H42C 109.00 . . . no H42B C42 H42C 109.00 . . . no C43 C44 H44 120.00 . . . no C45 C44 H44 120.00 . . . no C44 C45 H45 120.00 . . . no C46 C45 H45 120.00 . . . no C45 C46 H46 120.00 . . . no C47 C46 H46 120.00 . . . no C46 C47 H47 120.00 . . . no C48 C47 H47 120.00 . . . no C43 C48 H48 120.00 . . . no C47 C48 H48 120.00 . . . no C49 C50 H50 119.00 . . . no C51 C50 H50 119.00 . . . no C50 C51 H51 120.00 . . . no C52 C51 H51 120.00 . . . no C51 C52 H52 121.00 . . . no C53 C52 H52 121.00 . . . no C52 C53 H53 120.00 . . . no C54 C53 H53 120.00 . . . no C49 C54 H54 120.00 . . . no C53 C54 H54 120.00 . . . no C55 C56 H56 120.00 . . . no C57 C56 H56 119.00 . . . no C56 C57 H57 120.00 . . . no C58 C57 H57 120.00 . . . no C57 C58 H58 120.00 . . . no C59 C58 H58 120.00 . . . no C58 C59 H59 120.00 . . . no C60 C59 H59 120.00 . . . no C55 C60 H60 119.00 . . . no C59 C60 H60 119.00 . . . no C61 C62 H62 119.00 . . . no C63 C62 H62 120.00 . . . no C62 C63 H63 120.00 . . . no C64 C63 H63 120.00 . . . no C63 C64 H64 120.00 . . . no C65 C64 H64 120.00 . . . no C64 C65 H65 120.00 . . . no C66 C65 H65 120.00 . . . no C61 C66 H66 120.00 . . . no C65 C66 H66 120.00 . . . no 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 I1 Ru1 P1 C6 -48.7(2) . . . . no P2 Ru1 P1 C6 41.6(2) . . . . no C1 Ru1 P1 C6 157.7(3) . . . . no C2 Ru1 P1 C6 135.1(4) . . . . no C4 Ru1 P1 C6 -137.1(3) . . . . no C5 Ru1 P1 C6 -164.2(3) . . . . no I1 Ru1 P1 C10 -174.2(2) . . . . no P2 Ru1 P1 C10 -83.8(2) . . . . no C1 Ru1 P1 C10 32.2(3) . . . . no C2 Ru1 P1 C10 9.6(4) . . . . no C4 Ru1 P1 C10 97.4(3) . . . . no C5 Ru1 P1 C10 70.4(3) . . . . no I1 Ru1 P1 C16 69.6(2) . . . . no P2 Ru1 P1 C16 159.9(2) . . . . no C1 Ru1 P1 C16 -84.1(3) . . . . no C2 Ru1 P1 C16 -106.7(4) . . . . no C4 Ru1 P1 C16 -18.8(3) . . . . no C5 Ru1 P1 C16 -45.9(3) . . . . no I1 Ru1 P2 C8 50.0(2) . . . . no P1 Ru1 P2 C8 -41.8(2) . . . . no C1 Ru1 P2 C8 -146.5(3) . . . . no C2 Ru1 P2 C8 -177.7(3) . . . . no C3 Ru1 P2 C8 146.5(3) . . . . no C4 Ru1 P2 C8 136.7(4) . . . . no C5 Ru1 P2 C8 -155.2(4) . . . . no I1 Ru1 P2 C22 -69.2(2) . . . . no P1 Ru1 P2 C22 -160.9(2) . . . . no C1 Ru1 P2 C22 94.3(3) . . . . no C2 Ru1 P2 C22 63.2(3) . . . . no C3 Ru1 P2 C22 27.4(3) . . . . no C4 Ru1 P2 C22 17.5(4) . . . . no C5 Ru1 P2 C22 85.7(4) . . . . no I1 Ru1 P2 C28 172.2(2) . . . . no P1 Ru1 P2 C28 80.4(2) . . . . no C1 Ru1 P2 C28 -24.3(3) . . . . no C2 Ru1 P2 C28 -55.5(3) . . . . no C3 Ru1 P2 C28 -91.3(3) . . . . no C4 Ru1 P2 C28 -101.2(4) . . . . no C5 Ru1 P2 C28 -33.0(4) . . . . no I1 Ru1 C1 C2 88.0(5) . . . . no P1 Ru1 C1 C2 -154.1(4) . . . . no P2 Ru1 C1 C2 -57.5(5) . . . . no C3 Ru1 C1 C2 37.4(4) . . . . no C4 Ru1 C1 C2 79.7(5) . . . . no C5 Ru1 C1 C2 115.9(6) . . . . no I1 Ru1 C1 C5 -27.9(5) . . . . no P1 Ru1 C1 C5 90.0(3) . . . . no P2 Ru1 C1 C5 -173.4(3) . . . . no C2 Ru1 C1 C5 -115.9(6) . . . . no C3 Ru1 C1 C5 -78.5(4) . . . . no C4 Ru1 C1 C5 -36.2(4) . . . . no C1 Ru1 C2 C3 117.4(6) . . . . no C4 Ru1 C2 C3 37.7(4) . . . . no C5 Ru1 C2 C3 79.3(4) . . . . no I1 Ru1 C4 C3 103.4(4) . . . . no P1 Ru1 C4 C3 -166.2(3) . . . . no P2 Ru1 C4 C3 15.8(5) . . . . no I1 Ru1 C2 C1 -137.4(4) . . . . no P1 Ru1 C2 C1 37.6(6) . . . . no P2 Ru1 C2 C1 130.2(4) . . . . no C3 Ru1 C2 C1 -117.4(6) . . . . no C4 Ru1 C2 C1 -79.8(5) . . . . no C5 Ru1 C2 C1 -38.1(4) . . . . no I1 Ru1 C2 C3 -20.0(5) . . . . no P1 Ru1 C2 C3 155.0(3) . . . . no P2 Ru1 C2 C3 -112.4(4) . . . . no C5 Ru1 C3 C4 36.8(4) . . . . no C1 Ru1 C3 C2 -37.6(4) . . . . no C4 Ru1 C3 C2 -116.8(6) . . . . no I1 Ru1 C5 C1 165.1(3) . . . . no P1 Ru1 C5 C1 -98.1(3) . . . . no P2 Ru1 C5 C1 12.9(6) . . . . no I1 Ru1 C3 C2 165.3(4) . . . . no P2 Ru1 C3 C2 73.3(4) . . . . no C3 Ru1 C4 C5 117.7(5) . . . . no C2 Ru1 C4 C3 -37.9(4) . . . . no C5 Ru1 C3 C2 -80.0(4) . . . . no I1 Ru1 C3 C4 -77.9(4) . . . . no P2 Ru1 C3 C4 -169.9(3) . . . . no C1 Ru1 C3 C4 79.2(4) . . . . no C2 Ru1 C3 C4 116.8(6) . . . . no C1 Ru1 C4 C3 -80.8(4) . . . . no C3 Ru1 C5 C4 -37.5(4) . . . . no C5 Ru1 C4 C3 -117.7(5) . . . . no I1 Ru1 C4 C5 -138.9(4) . . . . no P1 Ru1 C4 C5 -48.5(4) . . . . no P2 Ru1 C4 C5 133.5(3) . . . . no C1 Ru1 C4 C5 37.0(4) . . . . no C2 Ru1 C4 C5 79.8(4) . . . . no C2 Ru1 C5 C1 38.5(4) . . . . no C3 Ru1 C5 C1 81.3(4) . . . . no C4 Ru1 C5 C1 118.7(5) . . . . no I1 Ru1 C5 C4 46.3(4) . . . . no P1 Ru1 C5 C4 143.1(3) . . . . no P2 Ru1 C5 C4 -105.8(4) . . . . no C1 Ru1 C5 C4 -118.7(5) . . . . no C2 Ru1 C5 C4 -80.2(4) . . . . no C35 Ru2 P4 C55 -67.6(3) . . . . no C36 Ru2 P4 C55 -94.6(3) . . . . no P4 Ru2 P3 C39 41.0(2) . . . . no C34 Ru2 P3 C39 146.9(3) . . . . no C35 Ru2 P3 C39 153.8(4) . . . . no C38 Ru2 C35 C34 -38.5(4) . . . . no I2 Ru2 P3 C39 -49.5(2) . . . . no C38 Ru2 C34 C35 116.2(6) . . . . no I2 Ru2 C34 C38 -87.0(5) . . . . no P3 Ru2 C34 C38 58.4(5) . . . . no C34 Ru2 P3 C49 23.9(3) . . . . no C35 Ru2 P3 C49 30.7(4) . . . . no C36 Ru2 P3 C49 99.2(4) . . . . no C34 Ru2 P4 C55 -29.9(3) . . . . no C37 Ru2 C35 C34 -81.1(4) . . . . no P4 Ru2 C35 C34 100.5(4) . . . . no C36 Ru2 C35 C34 -118.0(5) . . . . no I2 Ru2 C37 C38 -164.9(4) . . . . no P3 Ru2 C37 C38 -72.9(4) . . . . no I2 Ru2 C35 C36 -46.4(4) . . . . no P3 Ru2 C35 C36 107.6(5) . . . . no P4 Ru2 C35 C36 -141.6(4) . . . . no C34 Ru2 C35 C36 118.0(5) . . . . no C37 Ru2 C35 C36 36.9(4) . . . . no C38 Ru2 C35 C36 79.4(4) . . . . no C37 Ru2 P3 C39 -145.8(3) . . . . no C38 Ru2 P3 C39 178.6(3) . . . . no I2 Ru2 P3 C43 69.0(2) . . . . no I2 Ru2 C36 C35 139.1(4) . . . . no P3 Ru2 C36 C35 -132.2(3) . . . . no P4 Ru2 C36 C35 49.4(4) . . . . no C34 Ru2 C36 C35 -37.3(4) . . . . no C37 Ru2 C36 C35 -119.3(6) . . . . no C38 Ru2 C36 C35 -80.7(4) . . . . no I2 Ru2 C36 C37 -101.6(4) . . . . no P3 Ru2 C36 C37 -12.9(5) . . . . no P4 Ru2 C36 C37 168.7(3) . . . . no C34 Ru2 C36 C37 82.0(4) . . . . no C35 Ru2 C36 C37 119.3(6) . . . . no C38 Ru2 C36 C37 38.7(4) . . . . no C38 Ru2 P3 C49 55.5(3) . . . . no I2 Ru2 P4 C41 53.8(2) . . . . no P3 Ru2 P4 C41 -36.4(2) . . . . no I2 Ru2 C37 C36 80.0(4) . . . . no P3 Ru2 C37 C36 172.0(3) . . . . no C34 Ru2 C37 C36 -77.5(4) . . . . no C35 Ru2 C37 C36 -35.5(4) . . . . no C38 Ru2 C37 C36 -115.1(6) . . . . no I2 Ru2 P4 C55 176.6(2) . . . . no P3 Ru2 P4 C55 86.3(2) . . . . no C34 Ru2 C37 C38 37.7(4) . . . . no C35 Ru2 C37 C38 79.6(4) . . . . no C36 Ru2 C37 C38 115.1(6) . . . . no I2 Ru2 P4 C61 -65.2(2) . . . . no P3 Ru2 P4 C61 -155.5(2) . . . . no C34 Ru2 P4 C61 88.3(3) . . . . no I2 Ru2 C38 C34 138.0(4) . . . . no P3 Ru2 C38 C34 -129.5(4) . . . . no P4 Ru2 C38 C34 -35.3(6) . . . . no C35 Ru2 C38 C34 37.7(4) . . . . no C36 Ru2 C38 C34 78.8(5) . . . . no C37 Ru2 C38 C34 117.6(6) . . . . no I2 Ru2 C38 C37 20.3(5) . . . . no P3 Ru2 C38 C37 112.9(4) . . . . no P4 Ru2 C38 C37 -152.9(3) . . . . no C34 Ru2 C38 C37 -117.6(6) . . . . no C35 Ru2 C38 C37 -79.9(5) . . . . no C36 Ru2 C38 C37 -38.8(4) . . . . no C35 Ru2 C34 C38 -116.2(6) . . . . no C36 Ru2 C34 C38 -79.9(5) . . . . no C37 Ru2 C34 C38 -37.2(4) . . . . no C37 Ru2 P3 C49 91.1(3) . . . . no C36 Ru2 P3 C39 -137.7(3) . . . . no C35 Ru2 P4 C61 50.6(3) . . . . no C36 Ru2 P4 C61 23.6(3) . . . . no C34 Ru2 P4 C41 -152.7(3) . . . . no C35 Ru2 P4 C41 169.6(3) . . . . no I2 Ru2 C35 C34 -164.3(3) . . . . no P3 Ru2 C35 C34 -10.3(6) . . . . no C36 Ru2 P3 C43 -19.2(4) . . . . no C37 Ru2 P3 C43 -27.3(3) . . . . no C38 Ru2 P3 C43 -62.9(3) . . . . no I2 Ru2 P3 C49 -172.6(2) . . . . no P4 Ru2 P3 C49 -82.1(2) . . . . no C38 Ru2 P4 C55 -8.4(4) . . . . no C34 Ru2 P3 C43 -94.5(3) . . . . no C35 Ru2 P3 C43 -87.6(4) . . . . no C38 Ru2 P4 C41 -131.2(4) . . . . no C36 Ru2 C34 C35 36.4(4) . . . . no C37 Ru2 C34 C35 79.0(4) . . . . no C38 Ru2 P4 C61 109.8(4) . . . . no P4 Ru2 P3 C43 159.6(2) . . . . no P4 Ru2 C34 C38 156.3(4) . . . . no I2 Ru2 C34 C35 29.2(6) . . . . no C36 Ru2 P4 C41 142.6(3) . . . . no P4 Ru2 C34 C35 -87.5(4) . . . . no P3 Ru2 C34 C35 174.7(3) . . . . no Ru1 P1 C6 C9 168.3(4) . . . . no C10 P1 C6 C9 -61.4(5) . . . . no C6 P1 C16 C17 101.4(5) . . . . no C16 P1 C6 C7 173.7(4) . . . . no C10 P1 C16 C21 32.0(5) . . . . no C16 P1 C6 C9 41.5(5) . . . . no Ru1 P1 C10 C11 119.6(5) . . . . no C10 P1 C6 C7 70.7(5) . . . . no C6 P1 C10 C15 171.1(5) . . . . no Ru1 P1 C16 C17 -23.4(6) . . . . no C16 P1 C10 C15 66.1(5) . . . . no Ru1 P1 C6 C7 -59.6(4) . . . . no C6 P1 C16 C21 -77.5(5) . . . . no Ru1 P1 C16 C21 157.7(4) . . . . no Ru1 P1 C10 C15 -60.0(5) . . . . no C10 P1 C16 C17 -149.1(5) . . . . no C6 P1 C10 C11 -9.3(6) . . . . no C16 P1 C10 C11 -114.4(6) . . . . no C8 P2 C22 C23 -43.5(6) . . . . no Ru1 P2 C28 C33 169.6(4) . . . . no C28 P2 C22 C27 33.8(6) . . . . no Ru1 P2 C28 C29 -12.3(6) . . . . no Ru1 P2 C8 C7 58.3(5) . . . . no Ru1 P2 C22 C23 83.8(6) . . . . no C8 P2 C22 C27 140.3(6) . . . . no C22 P2 C28 C29 -136.6(5) . . . . no C22 P2 C28 C33 45.3(6) . . . . no C28 P2 C22 C23 -150.0(6) . . . . no C8 P2 C28 C33 -60.9(6) . . . . no C8 P2 C28 C29 117.2(5) . . . . no C22 P2 C8 C7 -176.9(4) . . . . no Ru1 P2 C22 C27 -92.4(6) . . . . no C28 P2 C8 C7 -70.5(5) . . . . no C39 P3 C49 C54 67.9(6) . . . . no Ru2 P3 C39 C40 -59.8(5) . . . . no C39 P3 C43 C48 43.7(6) . . . . no C43 P3 C49 C54 -38.9(6) . . . . no C49 P3 C43 C48 151.3(5) . . . . no Ru2 P3 C49 C50 17.6(6) . . . . no C49 P3 C39 C42 -57.1(5) . . . . no Ru2 P3 C49 C54 -162.5(5) . . . . no C43 P3 C49 C50 141.2(5) . . . . no C39 P3 C43 C44 -143.0(5) . . . . no C43 P3 C39 C42 49.9(5) . . . . no C39 P3 C49 C50 -112.1(5) . . . . no C43 P3 C39 C40 176.3(4) . . . . no Ru2 P3 C43 C44 90.5(5) . . . . no C49 P3 C43 C44 -35.4(6) . . . . no Ru2 P3 C39 C42 173.7(3) . . . . no C49 P3 C39 C40 69.4(5) . . . . no Ru2 P3 C43 C48 -82.8(6) . . . . no Ru2 P4 C55 C60 -121.5(5) . . . . no C61 P4 C55 C56 -70.1(5) . . . . no Ru2 P4 C61 C66 11.4(6) . . . . no C41 P4 C55 C60 7.3(6) . . . . no C61 P4 C41 C40 -179.5(4) . . . . no C55 P4 C61 C62 -44.0(5) . . . . no C41 P4 C61 C66 -115.1(5) . . . . no C41 P4 C55 C56 -174.1(5) . . . . no C55 P4 C41 C40 -76.7(5) . . . . no C61 P4 C55 C60 111.3(6) . . . . no C55 P4 C61 C66 138.7(5) . . . . no C41 P4 C61 C62 62.2(5) . . . . no Ru2 P4 C55 C56 57.2(5) . . . . no Ru2 P4 C41 C40 53.0(5) . . . . no Ru2 P4 C61 C62 -171.3(4) . . . . no C2 C1 C5 C4 -1.6(7) . . . . no Ru1 C1 C2 C3 -62.9(5) . . . . no C5 C1 C2 C3 1.3(8) . . . . no Ru1 C1 C5 C4 61.2(5) . . . . no C5 C1 C2 Ru1 64.3(4) . . . . no C2 C1 C5 Ru1 -62.8(5) . . . . no C1 C2 C3 C4 -0.6(8) . . . . no Ru1 C2 C3 C4 -63.1(5) . . . . no C1 C2 C3 Ru1 62.6(5) . . . . no C2 C3 C4 C5 -0.5(8) . . . . no Ru1 C3 C4 C5 -62.3(5) . . . . no C2 C3 C4 Ru1 61.9(5) . . . . no Ru1 C4 C5 C1 -60.0(4) . . . . no C3 C4 C5 Ru1 61.3(5) . . . . no C3 C4 C5 C1 1.3(7) . . . . no C9 C6 C7 C8 -152.9(5) . . . . no P1 C6 C7 C8 72.0(6) . . . . no C6 C7 C8 P2 -69.6(6) . . . . no P1 C10 C11 C12 -178.0(5) . . . . no C11 C10 C15 C14 -2.2(10) . . . . no P1 C10 C15 C14 177.4(5) . . . . no C15 C10 C11 C12 1.6(9) . . . . no C10 C11 C12 C13 -0.4(11) . . . . no C11 C12 C13 C14 -0.4(11) . . . . no C12 C13 C14 C15 -0.2(11) . . . . no C13 C14 C15 C10 1.5(11) . . . . no C21 C16 C17 C18 3.0(9) . . . . no C17 C16 C21 C20 -2.9(9) . . . . no P1 C16 C17 C18 -175.9(5) . . . . no P1 C16 C21 C20 175.9(5) . . . . no C16 C17 C18 C19 -1.2(10) . . . . no C17 C18 C19 C20 -0.7(10) . . . . no C18 C19 C20 C21 0.7(10) . . . . no C19 C20 C21 C16 1.1(9) . . . . no P2 C22 C23 C24 -175.1(6) . . . . no C23 C22 C27 C26 -0.5(11) . . . . no C27 C22 C23 C24 1.2(11) . . . . no P2 C22 C27 C26 175.8(6) . . . . no C22 C23 C24 C25 -1.9(12) . . . . no C23 C24 C25 C26 1.8(13) . . . . no C24 C25 C26 C27 -1.0(12) . . . . no C25 C26 C27 C22 0.3(12) . . . . no P2 C28 C29 C30 -178.4(5) . . . . no C29 C28 C33 C32 0.4(10) . . . . no C33 C28 C29 C30 -0.2(10) . . . . no P2 C28 C33 C32 178.6(5) . . . . no C28 C29 C30 C31 -0.6(11) . . . . no C29 C30 C31 C32 1.1(11) . . . . no C30 C31 C32 C33 -0.9(11) . . . . no C31 C32 C33 C28 0.1(11) . . . . no C35 C34 C38 Ru2 -64.4(5) . . . . no C35 C34 C38 C37 -1.6(8) . . . . no C38 C34 C35 Ru2 62.6(5) . . . . no Ru2 C34 C38 C37 62.8(5) . . . . no Ru2 C34 C35 C36 -62.2(5) . . . . no C38 C34 C35 C36 0.4(8) . . . . no C34 C35 C36 Ru2 60.6(5) . . . . no C34 C35 C36 C37 0.8(8) . . . . no Ru2 C35 C36 C37 -59.8(5) . . . . no Ru2 C36 C37 C38 -62.9(5) . . . . no C35 C36 C37 C38 -1.8(8) . . . . no C35 C36 C37 Ru2 61.1(5) . . . . no C36 C37 C38 C34 2.0(8) . . . . no C36 C37 C38 Ru2 64.5(4) . . . . no Ru2 C37 C38 C34 -62.5(5) . . . . no C42 C39 C40 C41 -160.0(5) . . . . no P3 C39 C40 C41 70.4(6) . . . . no C39 C40 C41 P4 -69.0(6) . . . . no P3 C43 C44 C45 -174.3(5) . . . . no P3 C43 C48 C47 175.7(6) . . . . no C44 C43 C48 C47 2.2(10) . . . . no C48 C43 C44 C45 -0.9(10) . . . . no C43 C44 C45 C46 -0.5(11) . . . . no C44 C45 C46 C47 0.6(12) . . . . no C45 C46 C47 C48 0.7(12) . . . . no C46 C47 C48 C43 -2.1(12) . . . . no C54 C49 C50 C51 -1.2(9) . . . . no P3 C49 C50 C51 178.8(5) . . . . no C50 C49 C54 C53 1.0(9) . . . . no P3 C49 C54 C53 -178.9(5) . . . . no C49 C50 C51 C52 0.8(11) . . . . no C50 C51 C52 C53 -0.3(11) . . . . no C51 C52 C53 C54 0.2(10) . . . . no C52 C53 C54 C49 -0.5(9) . . . . no P4 C55 C56 C57 -177.8(5) . . . . no C56 C55 C60 C59 -1.4(9) . . . . no C60 C55 C56 C57 0.9(9) . . . . no P4 C55 C60 C59 177.2(5) . . . . no C55 C56 C57 C58 0.9(11) . . . . no C56 C57 C58 C59 -2.3(11) . . . . no C57 C58 C59 C60 1.8(10) . . . . no C58 C59 C60 C55 0.1(10) . . . . no P4 C61 C62 C63 -177.5(5) . . . . no C66 C61 C62 C63 -0.1(9) . . . . no P4 C61 C66 C65 176.9(5) . . . . no C62 C61 C66 C65 -0.4(9) . . . . no C61 C62 C63 C64 1.0(9) . . . . no C62 C63 C64 C65 -1.2(9) . . . . no C63 C64 C65 C66 0.7(10) . . . . no C64 C65 C66 C61 0.2(9) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag I1 P1 3.6087(16) . . no I1 P2 3.5409(17) . . no I1 C3 3.680(6) . . no I1 C4 3.445(7) . . no I1 C6 3.738(6) . . no I1 C8 3.748(6) . . no I1 C17 3.727(6) . . no I1 C23 3.698(7) . . no I1 C64 3.775(6) . 1_565 no I1 C32 3.877(8) . 2_656 no I2 C36 3.474(7) . . no I2 C37 3.659(6) . . no I2 C39 3.736(6) . . no I2 P3 3.5422(16) . . no I2 P4 3.5566(15) . . no I2 C18 3.730(6) . 1_545 no I2 C66 3.688(6) . . no I2 C19 3.730(6) . 1_545 no I2 C48 3.677(7) . . no I2 C41 3.793(6) . . no I1 H4A 3.3000 . . no I1 H8B 3.1700 . . no I1 H14 3.0800 . 1_554 no I1 H64 3.1800 . 1_565 no I1 H6 3.0100 . . no I1 H32 3.3100 . 2_656 no I1 H23 3.1400 . . no I1 H17 2.9700 . . no I2 H41B 3.2400 . . no I2 H39 3.0600 . . no I2 H18 3.1600 . 1_545 no I2 H19 3.1600 . 1_545 no I2 H36A 3.3600 . . no I2 H48 3.1100 . . no I2 H57 3.1100 . 1_556 no I2 H66 3.0500 . . no I2 H53 3.3500 . 2_746 no Ru1 H17 3.1700 . . no Ru1 H29 3.0500 . . no Ru1 H15 3.6100 . . no Ru2 H50 3.0700 . . no Ru2 H56 3.6100 . . no Ru2 H66 3.1400 . . no P1 I1 3.6087(16) . . no P1 P2 3.223(2) . . no P1 C1 3.516(6) . . no P1 C5 3.481(6) . . no P1 C8 3.466(7) . . no P2 I1 3.5409(17) . . no P2 P1 3.223(2) . . no P2 C2 3.197(7) . . no P2 C3 3.543(8) . . no P2 C6 3.405(6) . . no P3 I2 3.5422(16) . . no P3 P4 3.245(2) . . no P3 C37 3.558(8) . . no P3 C38 3.210(7) . . no P3 C41 3.397(6) . . no P4 I2 3.5566(15) . . no P4 C35 3.446(7) . . no P4 P3 3.245(2) . . no P4 C34 3.517(7) . . no P4 C39 3.481(6) . . no P2 H2A 3.1400 . . no P3 H38A 3.1500 . . no C1 P1 3.516(6) . . no C1 C3 2.298(9) . . no C1 C15 3.408(9) . . no C1 C29 3.557(10) . . no C1 C4 2.293(10) . . no C1 C31 3.485(10) . 2_657 no C2 C29 3.511(10) . . no C2 P2 3.197(7) . . no C2 C5 2.286(9) . . no C2 C4 2.286(11) . . no C3 C5 2.288(9) . . no C3 P2 3.543(8) . . no C3 I1 3.680(6) . . no C3 C1 2.298(9) . . no C4 C2 2.286(11) . . no C4 C1 2.293(10) . . no C4 I1 3.445(7) . . no C5 C3 2.288(9) . . no C5 P1 3.481(6) . . no C5 C2 2.286(9) . . no C5 C64 3.543(9) . 1_566 no C5 C31 3.582(9) . 2_657 no C7 C11 3.420(9) . . no C9 C37 3.464(9) . 2_756 no C9 C21 3.238(9) . . no C9 C11 3.433(9) . . no C10 C29 3.396(9) . . no C11 C29 3.532(9) . . no C11 C9 3.433(9) . . no C11 C7 3.420(9) . . no C12 C52 3.525(10) . 1_556 no C15 C21 3.371(9) . . no C15 C1 3.408(9) . . no C17 I1 3.727(6) . . no C18 I2 3.730(6) . 1_565 no C19 I2 3.730(6) . 1_565 no C21 C15 3.371(9) . . no C21 C9 3.238(9) . . no C23 I1 3.698(7) . . no C25 C57 3.593(11) . 2_655 no C27 C33 3.232(10) . . no C29 C10 3.396(9) . . no C29 C2 3.511(10) . . no C29 C1 3.557(10) . . no C29 C11 3.532(9) . . no C31 C59 3.524(9) . 1_556 no C31 C1 3.485(10) . 2_647 no C31 C5 3.582(9) . 2_647 no C32 I1 3.877(8) . 2_646 no C32 C59 3.454(10) . 1_556 no C33 C27 3.232(10) . . no C34 C36 2.262(10) . . no C34 C56 3.424(9) . . no C34 C50 3.585(10) . . no C34 C52 3.474(10) . 2_745 no C34 P4 3.517(7) . . no C34 C37 2.290(10) . . no C35 C37 2.292(9) . . no C35 C38 2.279(10) . . no C35 P4 3.446(7) . . no C35 C52 3.513(9) . 2_745 no C36 C38 2.268(11) . . no C36 C34 2.262(10) . . no C36 I2 3.474(7) . . no C37 C34 2.290(10) . . no C37 C9 3.464(9) . 2_746 no C37 C35 2.292(9) . . no C37 P3 3.558(8) . . no C37 I2 3.659(6) . . no C38 C36 2.268(11) . . no C38 P3 3.210(7) . . no C38 C35 2.279(10) . . no C38 C50 3.587(10) . . no C40 C60 3.421(9) . . no C42 C48 3.407(8) . . no C42 C54 3.310(8) . . no C44 C54 3.206(9) . . no C48 C42 3.407(8) . . no C48 I2 3.677(7) . . no C50 C34 3.585(10) . . no C50 C55 3.449(9) . . no C50 C38 3.587(10) . . no C50 C60 3.586(9) . . no C52 C12 3.525(10) . 1_554 no C52 C34 3.474(10) . 2_755 no C52 C35 3.513(9) . 2_755 no C54 C42 3.310(8) . . no C54 C44 3.206(9) . . no C55 C50 3.449(9) . . no C56 C34 3.424(9) . . no C57 C25 3.593(11) . 2_645 no C59 C32 3.454(10) . 1_554 no C59 C31 3.524(9) . 1_554 no C60 C40 3.421(9) . . no C60 C50 3.586(9) . . no C64 I1 3.775(6) . 1_545 no C64 C5 3.543(9) . 1_544 no C66 I2 3.688(6) . . no C1 H15 2.8800 . . no C1 H29 2.7600 . . no C1 H2A 2.1200 . . no C1 H31 2.8200 . 2_657 no C1 H5A 2.1200 . . no C2 H29 3.0200 . . no C2 H31 2.7700 . 2_657 no C2 H1A 2.1200 . . no C2 H3A 2.1200 . . no C3 H4A 2.1200 . . no C3 H2A 2.1100 . . no C3 H31 3.0100 . 2_657 no C4 H3A 2.1300 . . no C4 H5A 2.1100 . . no C5 H4A 2.1100 . . no C5 H15 3.0600 . . no C5 H1A 2.1300 . . no C5 H31 3.0500 . 2_657 no C6 H11 2.8100 . . no C7 H11 2.7700 . . no C8 H23 2.8100 . . no C9 H11 2.8700 . . no C9 H37A 3.0000 . 2_756 no C9 H21 3.0500 . . no C10 H29 2.7500 . . no C10 H21 2.6100 . . no C10 H7B 3.0600 . . no C11 H9B 2.7900 . . no C11 H7B 2.7100 . . no C14 H46 2.9900 . 2_757 no C15 H29 2.9600 . . no C15 H46 3.0800 . 2_757 no C15 H1A 2.7900 . . no C15 H21 3.0300 . . no C16 H15 3.0300 . . no C16 H9C 2.6400 . . no C19 H35A 2.8300 . 1_566 no C19 H44 3.0100 . 2_756 no C20 H35A 3.0600 . 1_566 no C20 H47 3.0500 . 2_757 no C20 H44 2.9700 . 2_756 no C21 H9C 2.5600 . . no C22 H33 2.9200 . . no C23 H8B 2.8900 . . no C27 H33 2.9800 . . no C28 H7B 2.9100 . . no C28 H27 2.7100 . . no C31 H59 3.0300 . 1_556 no C32 H59 2.9700 . 1_556 no C33 H27 2.8300 . . no C33 H59 3.0200 . 1_556 no C33 H8A 3.0000 . . no C34 H52 2.8000 . 2_745 no C34 H50 2.8500 . . no C34 H56 2.8700 . . no C34 H38A 2.1200 . . no C34 H35A 2.1100 . . no C35 H36A 2.0900 . . no C35 H52 3.0000 . 2_745 no C35 H66 3.0700 . . no C35 H34A 2.1100 . . no C35 H56 2.9800 . . no C36 H35A 2.0900 . . no C36 H37A 2.1400 . . no C36 H52 3.1000 . 2_745 no C37 H38A 2.1000 . . no C37 H52 2.9900 . 2_745 no C37 H36A 2.1300 . . no C38 H34A 2.1200 . . no C38 H52 2.7700 . 2_745 no C38 H37A 2.1100 . . no C39 H48 2.8200 . . no C40 H60 2.7700 . . no C41 H60 2.6400 . . no C42 H54 2.8800 . . no C42 H9A 2.9900 . . no C42 H7A 3.0800 . . no C43 H54 2.8900 . . no C43 H42C 2.7500 . . no C44 H54 2.8900 . . no C48 H39 2.9400 . . no C48 H42C 2.7400 . . no C49 H44 2.7400 . . no C49 H40B 2.8800 . . no C49 H42B 2.9500 . . no C50 H12 3.0700 . 1_554 no C51 H12 3.0300 . 1_554 no C54 H44 2.7700 . . no C54 H42B 2.6700 . . no C55 H62 2.7800 . . no C55 H50 2.7100 . . no C56 H50 2.9700 . . no C56 H34A 2.8400 . . no C56 H25 3.0800 . 2_645 no C57 H25 3.0800 . 2_645 no C60 H41A 2.8300 . . no C60 H40B 2.7800 . . no C62 H41A 2.9800 . . no C62 H24 2.9800 . 2_645 no C63 H27 2.7200 . 2_646 no C63 H24 2.8900 . 2_645 no C64 H27 3.0000 . 2_646 no C64 H5A 2.8300 . 1_544 no H1A C15 2.7900 . . no H1A H29 2.3500 . . no H1A H15 2.3700 . . no H5A C64 2.8300 . 1_566 no H6 I1 3.0100 . . no H6 H8B 2.4000 . . no H6 H14 2.5400 . 1_554 no H7A H42A 2.2800 . . no H7A C42 3.0800 . . no H7A H9A 2.3600 . . no H7B C11 2.7100 . . no H7B C28 2.9100 . . no H7B C10 3.0600 . . no H7B H11 2.0700 . . no H7B H59 2.4800 . 1_556 no H8A C33 3.0000 . . no H8B C23 2.8900 . . no H8B H6 2.4000 . . no H8B H23 2.2600 . . no H8B I1 3.1700 . . no H9A H37A 2.5300 . 2_756 no H9A H42B 2.6000 . . no H9A H13 2.5500 . 1_554 no H9A C42 2.9900 . . no H9A H7A 2.3600 . . no H9B H11 2.1700 . . no H9B C11 2.7900 . . no H9C C21 2.5600 . . no H9C H21 2.5500 . . no H9C C16 2.6400 . . no H11 H9B 2.1700 . . no H11 C7 2.7700 . . no H11 C9 2.8700 . . no H11 C6 2.8100 . . no H11 H7B 2.0700 . . no H12 C50 3.0700 . 1_556 no H12 C51 3.0300 . 1_556 no H12 H40B 2.4200 . 1_556 no H13 H9A 2.5500 . 1_556 no H14 H6 2.5400 . 1_556 no H14 I1 3.0800 . 1_556 no H15 C1 2.8800 . . no H15 C5 3.0600 . . no H15 C16 3.0300 . . no H15 Ru1 3.6100 . . no H15 H1A 2.3700 . . no H17 I1 2.9700 . . no H17 Ru1 3.1700 . . no H18 H26 2.4800 . 2_656 no H18 I2 3.1600 . 1_565 no H19 I2 3.1600 . 1_565 no H19 H35A 2.5500 . 1_566 no H20 H47 2.4300 . 2_757 no H21 H9C 2.5500 . . no H21 C15 3.0300 . . no H21 C9 3.0500 . . no H21 C10 2.6100 . . no H23 C8 2.8100 . . no H23 H8B 2.2600 . . no H23 I1 3.1400 . . no H24 C62 2.9800 . 2_655 no H24 C63 2.8900 . 2_655 no H24 H63 2.4600 . 2_655 no H25 C56 3.0800 . 2_655 no H25 C57 3.0800 . 2_655 no H26 H18 2.4800 . 2_646 no H27 C28 2.7100 . . no H27 C33 2.8300 . . no H27 C63 2.7200 . 2_656 no H27 C64 3.0000 . 2_656 no H29 C2 3.0200 . . no H29 H1A 2.3500 . . no H29 C10 2.7500 . . no H29 C15 2.9600 . . no H29 Ru1 3.0500 . . no H29 C1 2.7600 . . no H31 C1 2.8200 . 2_647 no H31 C2 2.7700 . 2_647 no H31 C3 3.0100 . 2_647 no H31 C5 3.0500 . 2_647 no H32 I1 3.3100 . 2_646 no H33 C22 2.9200 . . no H33 C27 2.9800 . . no H34A C56 2.8400 . . no H34A H50 2.4200 . . no H34A H56 2.3900 . . no H35A C19 2.8300 . 1_544 no H35A C20 3.0600 . 1_544 no H35A H19 2.5500 . 1_544 no H37A C9 3.0000 . 2_746 no H37A H9A 2.5300 . 2_746 no H39 I2 3.0600 . . no H39 C48 2.9400 . . no H39 H41B 2.4600 . . no H39 H48 2.3200 . . no H40A H42A 2.3500 . . no H40B C49 2.8800 . . no H40B C60 2.7800 . . no H40B H12 2.4200 . 1_554 no H40B H60 2.1600 . . no H41A C60 2.8300 . . no H41A C62 2.9800 . . no H41A H60 2.2500 . . no H41A H62 2.5800 . . no H41B I2 3.2400 . . no H41B H39 2.4600 . . no H42A H7A 2.2800 . . no H42A H40A 2.3500 . . no H42B C49 2.9500 . . no H42B C54 2.6700 . . no H42B H9A 2.6000 . . no H42B H54 2.3200 . . no H42C C43 2.7500 . . no H42C C48 2.7400 . . no H44 C49 2.7400 . . no H44 C54 2.7700 . . no H44 C19 3.0100 . 2_746 no H44 C20 2.9700 . 2_746 no H46 C14 2.9900 . 2_747 no H46 C15 3.0800 . 2_747 no H47 C20 3.0500 . 2_747 no H47 H20 2.4300 . 2_747 no H48 I2 3.1100 . . no H48 C39 2.8200 . . no H48 H39 2.3200 . . no H50 Ru2 3.0700 . . no H50 C34 2.8500 . . no H50 C55 2.7100 . . no H50 C56 2.9700 . . no H50 H34A 2.4200 . . no H52 C34 2.8000 . 2_755 no H52 C35 3.0000 . 2_755 no H52 C36 3.1000 . 2_755 no H52 C37 2.9900 . 2_755 no H52 C38 2.7700 . 2_755 no H53 I2 3.3500 . 2_756 no H54 C42 2.8800 . . no H54 C43 2.8900 . . no H54 C44 2.8900 . . no H54 H42B 2.3200 . . no H56 Ru2 3.6100 . . no H56 C34 2.8700 . . no H56 C35 2.9800 . . no H56 H34A 2.3900 . . no H57 I2 3.1100 . 1_554 no H59 C31 3.0300 . 1_554 no H59 C32 2.9700 . 1_554 no H59 C33 3.0200 . 1_554 no H59 H7B 2.4800 . 1_554 no H60 C40 2.7700 . . no H60 C41 2.6400 . . no H60 H40B 2.1600 . . no H60 H41A 2.2500 . . no H62 C55 2.7800 . . no H62 H41A 2.5800 . . no H63 H24 2.4600 . 2_645 no H64 I1 3.1800 . 1_545 no H66 I2 3.0500 . . no H66 Ru2 3.1400 . . no H66 C35 3.0700 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C6 H6 I1 1.0000 3.0100 3.738(6) 131.00 . yes C17 H17 I1 0.9500 2.9700 3.727(6) 138.00 . yes C66 H66 I2 0.9500 3.0500 3.688(6) 126.00 . yes #===END