# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1597 data_CRYSTALS_cif _audit_creation_date 99-12-18 _audit_creation_method CRYSTALS # #**************************************************************************** # The contents of this file between this point and the next #***** line # are held in the file CRYSTALS\SCRIPT\CIF.REF. # This is a character file which you may edit to reflect local # conditions # # 1. SUBMISSION DETAILS _publ_contact_author ; Dr Anna Proust Laboratoire de Chimie Inorganique et Materiaux Moleculaires Universite Pierre et Marie Curie, 4 place Jussieu 75252 Paris Cedex 05 ; _publ_contact_author_phone '(int + 33) 1 44 27 30 34 ' _publ_contact_author_fax ' (int + 33) 1 44 27 38 41 ' _publ_contact_author_email ' proust@ccr.jussieu.fr ' _publ_requested_journal ' Chemical Communications' _publ_requested_coeditor_name ? _publ_contact_letter ; ; #============================================================================= # 2. PROCESSING SUMMARY (IUCr Office Use 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 ; (eta-6-arene)ruthenium oxomolybdenum and oxotungsten clusters. Stereochemical non-rigidity of [{Ru(eta-6-p-MeC6H4Pri)}4M4O16] and crystal structure of [{Ru(eta-6-p-MeC6H4Pri)}4W2O10]. ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Artero Vincent' ; Laboratoire de Chimie Inorganique et Materiaux Moleculaires Universite Pierre et Marie Curie, 4 place Jussieu 75252 Paris Cedex 05 ; 'Proust Anna' ; Laboratoire de Chimie Inorganique et Materiaux Moleculaires Universite Pierre et Marie Curie, 4 place Jussieu 75252 Paris Cedex 05 ; 'Herson Patrick' ; Laboratoire de Chimie Inorganique et Materiaux Moleculaires Universite Pierre et Marie Curie, 4 place Jussieu 75252 Paris Cedex 05 ; 'Thouvenot Rene' ; Laboratoire de Chimie Inorganique et Materiaux Moleculaires Universite Pierre et Marie Curie, 4 place Jussieu 75252 Paris Cedex 05 ; 'Gouzerh Pierre' ; Laboratoire de Chimie Inorganique et Materiaux Moleculaires Universite Pierre et Marie Curie, 4 place Jussieu 75252 Paris Cedex 05 ; #============================================================================== # 4. TEXT _publ_section_abstract ; ? #Text of the abstract ; _publ_section_comment ; ? #Text of the paper ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; # Add your own references - in alphabetic order Carruthers, J.R. and Watkin, D.J. (1979), (Chebychev Weighting) Acta Cryst, A35, 698-699 Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of Gottingen, Federal Republic of Germany. Watkin, D.J., Prout, C.K. Carruthers, R.J. & Betteridge, P. (1996) CRYSTALS Issue 10. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. (1994), RC93, Chemical Crystallography Laboratory, Oxford, UK. ; _publ_section_figure_captions ; ? #Captions to figures ; _publ_section_acknowledgements ; ? ; #========================================================================== # Now, all the strucure specific goodies #========================================================================== _computing_data_collection 'CAD-4 software (Enraf-Nonius, 1989)' _computing_cell_refinement 'CAD-4 software (Enraf-Nonius, 1989)' _computing_data_reduction ; RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994) ; _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_publication_material ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_molecular_graphics ; CAMERON (Watkin, Prout & Pearce, 1996) ; # _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' #========================================================================== # NOW THE GOODIES TO BE ENTERED BY HAND #========================================================================== _chemical_melting_point ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device ' Enraf-nonius CAD4 ' _refine_ls_matrix_type full _refine_ls_weighting_scheme ; Chebychev polynomial (Carruthers & Watkin, 1979) ; _atom_sites_solution_primary Direct_Methods _atom_sites_solution_hydrogens Geometric _refine_ls_hydrogen_treatment ; H atoms placed geometrically after each cycle ; #**************************************************************************** _chemical_name_systematic ; # IUPAC name, in full ? ; _cell_length_a 13.857(7) _cell_angle_alpha 114.01(4) _cell_length_b 13.898(8) _cell_angle_beta 91.01(4) _cell_length_c 14.232(6) _cell_angle_gamma 112.79(4) _cell_volume 2257(3) _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-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 'Ru ' -1.4200 0.8360 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 'International_Tables_Vol_IV_Table_2.2B' 'W ' -1.4210 6.8720 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560 9.8875 'International_Tables_Vol_IV_Table_2.2B' 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' C40 H62 O13 Ru4 W2 ' _chemical_formula_moiety ' C40 H56 O10 Ru4 W2 ,3 (H2 O1) ' _chemical_compound_source ; ? ; _chemical_formula_weight 1522.90 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14 _cell_measurement_theta_max 14.3 _cell_measurement_temperature ' 295 K ' _cell_formula_units_Z 2 _exptl_crystal_description ' stick ' _exptl_crystal_colour ' red ' _exptl_crystal_size_min 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_max 0.4 _exptl_crystal_density_diffrn 2.24 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1431.01 _exptl_absorpt_coefficient_mu 6.53 _exptl_absorpt_correction_type EMPIRICAL _exptl_absorpt_process_details '\y scan' _exptl_absorpt_correction_T_min 0.45 _exptl_absorpt_correction_T_max 1.00 _diffrn_standards_interval_time 1h _diffrn_standards_number 2 _diffrn_standards_decay_% 18.94 _diffrn_ambient_temperature ' 295 K ' _diffrn_reflns_number 8300 _reflns_number_total 7942 _diffrn_reflns_av_R_equivalents 0.08 _reflns_number_observed 5326 _diffrn_reflns_theta_min 1 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _reflns_limit_h_min -16 _reflns_limit_h_max 16 _reflns_limit_k_min -16 _reflns_limit_k_max 15 _reflns_limit_l_min 0 _reflns_limit_l_max 16 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -3.35 _refine_diff_density_max 4.27 _refine_ls_number_reflns 5326 _refine_ls_number_parameters 533 _refine_ls_R_factor_obs 0.0562 _refine_ls_wR_factor_obs 0.0654 _refine_ls_goodness_of_fit_obs 1.1315 _refine_ls_shift/esd_max 0.125097 _refine_ls_structure_factor_coef F _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method 2\q/\w loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type W1 0.10563(3) 0.01111(4) 0.58677(3) 0.0297 1.0000 Uani W2 0.58216(3) -0.00546(4) 0.90121(4) 0.0284 1.0000 Uani RU1 -0.14299(8) -0.16549(9) 0.53551(8) 0.0353 1.0000 Uani RU2 0.06166(7) -0.11744(9) 0.33560(7) 0.0322 1.0000 Uani RU3 0.34380(7) -0.19412(9) 0.86058(8) 0.0343 1.0000 Uani RU4 0.46174(8) 0.15908(9) 0.97345(8) 0.0340 1.0000 Uani O11 -0.0173(6) -0.0157(7) 0.6533(6) 0.0329 1.0000 Uani O12 0.1665(6) 0.0282(7) 0.4702(6) 0.0350 1.0000 Uani O23 0.5059(7) -0.1651(7) 0.8777(6) 0.0365 1.0000 Uani O24 0.6127(6) 0.1567(7) 0.9825(7) 0.0354 1.0000 Uani O101 0.1433(7) -0.0918(8) 0.5926(7) 0.0447 1.0000 Uani O102 0.1953(7) 0.1445(8) 0.6891(7) 0.0421 1.0000 Uani O112 -0.0283(6) -0.1105(6) 0.4530(5) 0.0269 1.0000 Uani O201 0.5589(8) -0.0239(8) 0.7731(6) 0.0434 1.0000 Uani O202 0.7119(6) 0.0062(9) 0.9186(8) 0.0422 1.0000 Uani O234 0.4287(6) -0.0130(7) 0.9325(6) 0.0268 1.0000 Uani C100 -0.318(1) -0.271(2) 0.497(2) 0.0616 1.0000 Uani C101 -0.279(1) -0.225(2) 0.603(2) 0.0644 1.0000 Uani C102 -0.197(1) -0.244(2) 0.637(1) 0.0568 1.0000 Uani C103 -0.148(1) -0.311(1) 0.562(1) 0.0472 1.0000 Uani C104 -0.183(1) -0.349(1) 0.453(1) 0.0422 1.0000 Uani C105 -0.270(1) -0.333(1) 0.423(1) 0.0544 1.0000 Uani C106 -0.399(1) -0.232(2) 0.462(2) 0.0708 1.0000 Uani C107 -0.061(1) -0.331(2) 0.601(1) 0.0636 1.0000 Uani C108 0.005(1) -0.362(2) 0.523(2) 0.0716 1.0000 Uani C109 -0.109(2) -0.428(2) 0.632(2) 0.0923 1.0000 Uani C200 -0.004(1) -0.221(1) 0.1699(9) 0.0430 1.0000 Uani C201 -0.032(1) -0.294(1) 0.2175(9) 0.0394 1.0000 Uani C202 0.049(1) -0.290(1) 0.286(1) 0.0411 1.0000 Uani C203 0.156(1) -0.218(1) 0.300(1) 0.0416 1.0000 Uani C204 0.183(1) -0.145(1) 0.247(1) 0.0417 1.0000 Uani C205 0.103(1) -0.150(1) 0.184(1) 0.0445 1.0000 Uani C206 -0.090(1) -0.220(2) 0.102(1) 0.0562 1.0000 Uani C207 0.241(1) -0.216(1) 0.372(1) 0.0465 1.0000 Uani C208 0.275(2) -0.310(2) 0.306(2) 0.0764 1.0000 Uani C209 0.338(1) -0.100(2) 0.425(1) 0.0596 1.0000 Uani C300 0.290(1) -0.274(1) 0.689(1) 0.0467 1.0000 Uani C301 0.230(2) -0.213(2) 0.740(1) 0.0601 1.0000 Uani C302 0.178(1) -0.233(1) 0.818(1) 0.0554 1.0000 Uani C303 0.182(1) -0.316(1) 0.851(1) 0.0433 1.0000 Uani C304 0.243(1) -0.378(1) 0.8010(9) 0.0417 1.0000 Uani C305 0.294(1) -0.355(1) 0.723(1) 0.0539 1.0000 Uani C306 0.352(2) -0.257(2) 0.607(1) 0.0729 1.0000 Uani C307 0.134(1) -0.326(1) 0.942(1) 0.0472 1.0000 Uani C308 0.180(2) -0.378(2) 0.995(2) 0.0846 1.0000 Uani C309 0.015(1) -0.402(2) 0.899(2) 0.0797 1.0000 Uani C400 0.414(1) 0.162(1) 0.827(1) 0.0395 1.0000 Uani C401 0.504(1) 0.263(1) 0.891(1) 0.0376 1.0000 Uani C402 0.507(1) 0.332(1) 0.993(1) 0.0527 1.0000 Uani C403 0.416(1) 0.303(1) 1.039(1) 0.0546 1.0000 Uani C404 0.323(1) 0.198(1) 0.977(1) 0.0453 1.0000 Uani C405 0.322(1) 0.129(1) 0.873(1) 0.0426 1.0000 Uani C406 0.410(1) 0.083(2) 0.716(1) 0.0588 1.0000 Uani C407 0.424(2) 0.382(2) 1.151(2) 0.0756 1.0000 Uani C408 0.382(2) 0.469(2) 1.149(2) 0.0885 1.0000 Uani C409 0.368(3) 0.324(3) 1.214(2) 0.1176 1.0000 Uani O1000 0.982(1) 0.064(1) 0.169(1) 0.0886 1.0000 Uani O2000 0.681(1) 0.631(1) 0.171(1) 0.0740 1.0000 Uani O3000 1.119(1) 0.024(2) 0.034(1) 0.0880 1.0000 Uani H1011 -0.3090 -0.1810 0.6587 0.12(1) 1.0000 Uiso H1021 -0.1695 -0.2174 0.7121 0.12(1) 1.0000 Uiso H1041 -0.1462 -0.3852 0.4019 0.12(1) 1.0000 Uiso H1051 -0.2970 -0.3641 0.3473 0.12(1) 1.0000 Uiso H1061 -0.4221 -0.2716 0.3855 0.12(1) 1.0000 Uiso H1062 -0.4663 -0.2598 0.4934 0.12(1) 1.0000 Uiso H1063 -0.3690 -0.1471 0.4917 0.12(1) 1.0000 Uiso H1071 -0.0089 -0.2585 0.6611 0.12(1) 1.0000 Uiso H1081 0.0602 -0.3758 0.5528 0.12(1) 1.0000 Uiso H1082 -0.0425 -0.4335 0.4577 0.12(1) 1.0000 Uiso H1083 0.0395 -0.2952 0.5049 0.12(1) 1.0000 Uiso H1091 -0.0565 -0.4465 0.6588 0.12(1) 1.0000 Uiso H1092 -0.1519 -0.4056 0.6903 0.12(1) 1.0000 Uiso H1093 -0.1649 -0.5022 0.5709 0.12(1) 1.0000 Uiso H2011 -0.1056 -0.3496 0.2068 0.12(1) 1.0000 Uiso H2021 0.0276 -0.3370 0.3242 0.12(1) 1.0000 Uiso H2041 0.2569 -0.0946 0.2552 0.12(1) 1.0000 Uiso H2051 0.1234 -0.1014 0.1468 0.12(1) 1.0000 Uiso H2061 -0.0553 -0.1627 0.0728 0.12(1) 1.0000 Uiso H2062 -0.1316 -0.2993 0.0423 0.12(1) 1.0000 Uiso H2063 -0.1394 -0.1955 0.1460 0.12(1) 1.0000 Uiso H2071 0.2131 -0.2301 0.4324 0.12(1) 1.0000 Uiso H2081 0.3274 -0.3148 0.3503 0.12(1) 1.0000 Uiso H2082 0.2083 -0.3880 0.2746 0.12(1) 1.0000 Uiso H2083 0.3044 -0.2947 0.2484 0.12(1) 1.0000 Uiso H2091 0.3908 -0.1025 0.4730 0.12(1) 1.0000 Uiso H2092 0.3158 -0.0373 0.4698 0.12(1) 1.0000 Uiso H2093 0.3740 -0.0786 0.3720 0.12(1) 1.0000 Uiso H3011 0.2265 -0.1580 0.7150 0.12(1) 1.0000 Uiso H3021 0.1355 -0.1880 0.8500 0.12(1) 1.0000 Uiso H3041 0.2517 -0.4315 0.8228 0.12(1) 1.0000 Uiso H3051 0.3375 -0.3980 0.6910 0.12(1) 1.0000 Uiso H3061 0.3870 -0.3070 0.5829 0.12(1) 1.0000 Uiso H3062 0.4041 -0.1714 0.6391 0.12(1) 1.0000 Uiso H3063 0.2985 -0.2713 0.5469 0.12(1) 1.0000 Uiso H3071 0.1479 -0.2478 0.9948 0.12(1) 1.0000 Uiso H3081 0.1423 -0.3800 1.0573 0.12(1) 1.0000 Uiso H3082 0.2578 -0.3228 1.0285 0.12(1) 1.0000 Uiso H3083 0.1711 -0.4556 0.9490 0.12(1) 1.0000 Uiso H3091 -0.0244 -0.4106 0.9550 0.12(1) 1.0000 Uiso H3092 -0.0014 -0.4807 0.8407 0.12(1) 1.0000 Uiso H3093 -0.0170 -0.3624 0.8669 0.12(1) 1.0000 Uiso H4011 0.5714 0.2877 0.8637 0.12(1) 1.0000 Uiso H4021 0.5731 0.4033 1.0359 0.12(1) 1.0000 Uiso H4041 0.2580 0.1777 1.0085 0.12(1) 1.0000 Uiso H4051 0.2571 0.0542 0.8288 0.12(1) 1.0000 Uiso H4061 0.3374 0.0139 0.6828 0.12(1) 1.0000 Uiso H4062 0.4646 0.0499 0.7148 0.12(1) 1.0000 Uiso H4063 0.4268 0.1250 0.6718 0.12(1) 1.0000 Uiso H4071 0.5031 0.4205 1.1884 0.12(1) 1.0000 Uiso H4081 0.3865 0.5214 1.2266 0.12(1) 1.0000 Uiso H4082 0.4241 0.5133 1.1166 0.12(1) 1.0000 Uiso H4083 0.3053 0.4219 1.1142 0.12(1) 1.0000 Uiso H4091 0.4057 0.2781 1.2141 0.12(1) 1.0000 Uiso H4092 0.3914 0.3959 1.2863 0.12(1) 1.0000 Uiso H4093 0.2985 0.2907 1.1836 0.12(1) 1.0000 Uiso 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 W1 0.0220(2) 0.0358(3) 0.0298(3) 0.0134(2) 0.0027(2) 0.0099(2) W2 0.0213(2) 0.0335(3) 0.0362(3) 0.0202(2) 0.0052(2) 0.0096(2) RU1 0.0275(5) 0.0370(5) 0.0376(5) 0.0179(4) 0.0047(4) 0.0043(4) RU2 0.0267(5) 0.0376(5) 0.0302(5) 0.0118(4) 0.0063(4) 0.0134(4) RU3 0.0248(5) 0.0378(5) 0.0372(5) 0.0178(4) -0.0020(4) 0.0035(4) RU4 0.0330(5) 0.0397(5) 0.0455(6) 0.0266(5) 0.0067(4) 0.0186(4) O11 0.031(4) 0.033(4) 0.030(4) 0.013(3) 0.007(3) 0.009(3) O12 0.030(4) 0.035(4) 0.031(4) 0.003(3) 0.007(3) 0.010(4) O23 0.040(5) 0.028(4) 0.046(5) 0.018(4) 0.011(4) 0.016(4) O24 0.027(4) 0.029(4) 0.051(5) 0.019(4) 0.002(4) 0.007(3) O101 0.039(5) 0.053(6) 0.055(5) 0.029(5) 0.012(4) 0.024(4) O102 0.027(4) 0.054(5) 0.038(5) 0.007(4) -0.003(3) 0.011(4) O112 0.027(4) 0.021(4) 0.025(4) 0.006(3) 0.004(3) 0.006(3) O201 0.057(6) 0.051(5) 0.032(4) 0.023(4) 0.001(4) 0.019(5) O202 0.019(4) 0.061(6) 0.080(7) 0.042(5) 0.011(4) 0.015(4) O234 0.026(4) 0.041(5) 0.042(4) 0.026(4) -0.006(3) 0.015(4) C100 0.030(8) 0.07(1) 0.09(1) 0.03(1) 0.001(8) 0.001(7) C101 0.047(9) 0.10(1) 0.10(1) 0.07(1) 0.032(9) 0.024(9) C102 0.07(1) 0.06(1) 0.061(9) 0.041(8) 0.026(8) 0.007(8) C103 0.043(8) 0.044(8) 0.08(1) 0.046(8) 0.002(7) -0.001(6) C104 0.061(9) 0.025(6) 0.049(8) 0.015(6) -0.026(7) -0.004(6) C105 0.06(1) 0.051(9) 0.059(9) 0.027(8) -0.003(8) -0.023(8) C106 0.029(8) 0.07(1) 0.16(2) 0.06(1) -0.01(1) 0.005(8) C107 0.06(1) 0.08(1) 0.08(1) 0.05(1) 0.014(9) 0.04(1) C108 0.05(1) 0.07(1) 0.08(1) 0.03(1) -0.005(9) 0.012(9) C109 0.11(2) 0.11(2) 0.15(2) 0.10(2) 0.03(2) 0.07(2) C200 0.060(9) 0.050(8) 0.026(6) 0.011(6) 0.008(6) 0.028(7) C201 0.046(7) 0.040(7) 0.030(6) 0.001(5) -0.006(5) 0.020(6) C202 0.051(8) 0.050(8) 0.036(6) 0.005(6) 0.009(6) 0.035(7) C203 0.041(8) 0.07(1) 0.044(7) 0.023(7) 0.015(6) 0.042(7) C204 0.045(7) 0.047(7) 0.040(7) 0.017(6) 0.013(6) 0.027(6) C205 0.051(8) 0.048(8) 0.032(6) 0.009(6) 0.008(6) 0.023(7) C206 0.06(1) 0.10(1) 0.042(8) 0.027(8) 0.000(7) 0.05(1) C207 0.054(8) 0.067(9) 0.046(7) 0.030(7) 0.019(6) 0.039(8) C208 0.07(1) 0.09(1) 0.10(1) 0.03(1) 0.02(1) 0.05(1) C209 0.052(9) 0.08(1) 0.057(9) 0.025(9) -0.003(7) 0.035(9) C300 0.07(1) 0.048(9) 0.035(8) 0.005(7) -0.026(7) -0.023(8) C301 0.08(1) 0.05(1) 0.06(1) 0.029(8) -0.030(9) 0.002(9) C302 0.043(8) 0.06(1) 0.08(1) 0.022(9) -0.009(8) 0.030(8) C303 0.029(7) 0.039(7) 0.056(8) 0.017(6) 0.006(6) -0.004(5) C304 0.036(7) 0.047(8) 0.032(6) 0.012(6) 0.006(5) 0.002(6) C305 0.044(8) 0.054(9) 0.044(8) -0.004(7) 0.001(6) 0.005(7) C306 0.11(2) 0.09(1) 0.040(9) 0.021(9) -0.007(9) -0.06(1) C307 0.048(8) 0.033(7) 0.053(8) -0.000(6) 0.020(7) 0.005(6) C308 0.11(2) 0.07(1) 0.07(1) 0.04(1) 0.02(1) 0.02(1) C309 0.05(1) 0.10(1) 0.09(1) 0.02(1) 0.03(1) 0.02(1) C400 0.055(9) 0.08(1) 0.069(9) 0.057(9) 0.018(7) 0.045(8) C401 0.059(9) 0.06(1) 0.09(1) 0.068(9) 0.023(8) 0.031(8) C402 0.054(9) 0.045(8) 0.09(1) 0.040(8) 0.006(8) 0.022(7) C403 0.08(1) 0.055(9) 0.07(1) 0.028(8) 0.004(8) 0.045(9) C404 0.055(9) 0.07(1) 0.055(8) 0.038(8) 0.022(7) 0.048(8) C405 0.041(7) 0.052(8) 0.058(8) 0.028(7) -0.006(6) 0.023(6) C406 0.07(1) 0.12(2) 0.06(1) 0.06(1) 0.017(8) 0.06(1) C407 0.13(2) 0.10(1) 0.08(1) 0.05(1) 0.03(1) 0.09(1) C408 0.16(2) 0.09(2) 0.10(2) 0.06(1) 0.04(2) 0.09(2) C409 0.34(5) 0.19(3) 0.14(2) 0.13(3) 0.16(3) 0.21(4) O1000 0.12(1) 0.10(1) 0.072(8) 0.043(8) 0.019(8) 0.058(9) O2000 0.087(9) 0.047(7) 0.078(8) 0.022(6) -0.013(7) 0.007(6) O3000 0.049(7) 0.18(2) 0.15(1) 0.11(1) 0.016(8) 0.054(9) _refine_ls_extinction_coef 41.940 _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' 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 W1 . O11 . 1.947(7) yes W1 . O12 . 1.932(8) yes W1 . O101 . 1.731(9) yes W1 . O102 . 1.748(9) yes W1 . O112 . 2.180(7) yes W1 . O112 2_556 2.268(7) yes W2 . O23 . 1.928(8) yes W2 . O24 . 1.929(8) yes W2 . O201 . 1.740(8) yes W2 . O202 . 1.745(8) yes W2 . O234 . 2.152(8) yes W2 . O234 2_657 2.289(8) yes RU1 . O11 . 2.104(8) yes RU1 . O12 2_556 2.089(9) yes RU1 . O112 . 2.084(7) yes RU1 . C100 . 2.21(1) yes RU1 . C101 . 2.16(1) yes RU1 . C102 . 2.13(1) yes RU1 . C103 . 2.17(1) yes RU1 . C104 . 2.16(1) yes RU1 . C105 . 2.18(1) yes RU2 . O11 2_556 2.114(8) yes RU2 . O12 . 2.085(8) yes RU2 . O112 . 2.095(7) yes RU2 . C200 . 2.15(1) yes RU2 . C201 . 2.15(1) yes RU2 . C202 . 2.14(1) yes RU2 . C203 . 2.19(1) yes RU2 . C204 . 2.18(1) yes RU2 . C205 . 2.15(1) yes RU3 . O23 . 2.113(8) yes RU3 . O24 2_657 2.095(9) yes RU3 . O234 . 2.082(8) yes RU3 . C300 . 2.20(1) yes RU3 . C301 . 2.18(2) yes RU3 . C302 . 2.15(1) yes RU3 . C303 . 2.18(1) yes RU3 . C304 . 2.15(1) yes RU3 . C305 . 2.12(1) yes RU4 . O23 2_657 2.119(8) yes RU4 . O24 . 2.107(8) yes RU4 . O234 . 2.069(8) yes RU4 . C400 . 2.20(1) yes RU4 . C401 . 2.13(1) yes RU4 . C402 . 2.13(1) yes RU4 . C403 . 2.18(1) yes RU4 . C404 . 2.18(1) yes RU4 . C405 . 2.18(1) yes C100 . C101 . 1.38(3) yes C100 . C105 . 1.42(3) yes C100 . C106 . 1.58(3) yes C101 . C102 . 1.38(3) yes C101 . H1011 . 1.00(2) no C102 . C103 . 1.48(2) yes C102 . H1021 . 0.98(2) no C103 . C104 . 1.41(2) yes C103 . C107 . 1.49(2) yes C104 . C105 . 1.40(3) yes C104 . H1041 . 0.98(2) no C105 . H1051 . 0.99(2) no C106 . H1061 . 0.97(2) no C106 . H1062 . 1.05(2) no C106 . H1063 . 0.97(2) no C107 . C108 . 1.49(3) yes C107 . C109 . 1.49(3) yes C107 . H1071 . 0.99(2) no C108 . H1081 . 0.98(2) no C108 . H1082 . 1.01(2) no C108 . H1083 . 1.00(2) no C109 . H1091 . 0.99(2) no C109 . H1092 . 1.04(3) no C109 . H1093 . 1.02(3) no C200 . C201 . 1.38(2) yes C200 . C205 . 1.38(2) yes C200 . C206 . 1.53(2) yes C201 . C202 . 1.44(2) yes C201 . H2011 . 0.97(1) no C202 . C203 . 1.39(2) yes C202 . H2021 . 0.98(1) no C203 . C204 . 1.44(2) yes C203 . C207 . 1.54(2) yes C204 . C205 . 1.38(2) yes C204 . H2041 . 0.96(1) no C205 . H2051 . 0.98(1) no C206 . H2061 . 1.01(2) no C206 . H2062 . 1.00(2) no C206 . H2063 . 0.99(2) no C207 . C208 . 1.51(2) yes C207 . C209 . 1.51(2) yes C207 . H2071 . 1.00(1) no C208 . H2081 . 1.00(2) no C208 . H2082 . 1.02(2) no C208 . H2083 . 0.99(2) no C209 . H2091 . 1.01(1) no C209 . H2092 . 1.01(2) no C209 . H2093 . 1.00(2) no C300 . C301 . 1.42(3) yes C300 . C305 . 1.42(3) yes C300 . C306 . 1.50(2) yes C301 . C302 . 1.39(3) yes C301 . H3011 . 0.98(2) no C302 . C303 . 1.42(2) yes C302 . H3021 . 1.01(2) no C303 . C304 . 1.44(2) yes C303 . C307 . 1.49(2) yes C304 . C305 . 1.40(2) yes C304 . H3041 . 0.96(2) no C305 . H3051 . 1.00(2) no C306 . H3061 . 0.95(3) no C306 . H3062 . 1.02(2) no C306 . H3063 . 1.02(2) no C307 . C308 . 1.51(3) yes C307 . C309 . 1.52(2) yes C307 . H3071 . 0.97(1) no C308 . H3081 . 1.04(2) no C308 . H3082 . 1.01(2) no C308 . H3083 . 0.97(2) no C309 . H3091 . 1.00(2) no C309 . H3092 . 1.00(2) no C309 . H3093 . 1.04(3) no C400 . C401 . 1.38(2) yes C400 . C405 . 1.44(2) yes C400 . C406 . 1.50(2) yes C401 . C402 . 1.37(2) yes C401 . H4011 . 1.00(1) no C402 . C403 . 1.43(2) yes C402 . H4021 . 0.99(2) no C403 . C404 . 1.42(2) yes C403 . C407 . 1.49(2) yes C404 . C405 . 1.40(2) yes C404 . H4041 . 1.01(1) no C405 . H4051 . 1.01(1) no C406 . H4061 . 1.01(2) no C406 . H4062 . 1.02(2) no C406 . H4063 . 0.99(2) no C407 . C408 . 1.55(2) yes C407 . C409 . 1.48(2) yes C407 . H4071 . 1.03(2) no C408 . H4081 . 1.03(2) no C408 . H4082 . 0.94(2) no C408 . H4083 . 0.98(3) no C409 . H4091 . 0.97(3) no C409 . H4092 . 1.04(3) no C409 . H4093 . 0.90(4) 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 O11 . W1 . O12 . 149.0(3) no O11 . W1 . O101 . 100.1(4) no O12 . W1 . O101 . 99.9(4) no O11 . W1 . O102 . 98.4(4) no O12 . W1 . O102 . 98.9(4) no O101 . W1 . O102 . 105.3(4) no O11 . W1 . O112 . 77.2(3) no O12 . W1 . O112 . 77.2(3) no O101 . W1 . O112 . 96.5(4) no O102 . W1 . O112 . 158.2(4) no O11 . W1 . O112 2_556 78.0(3) no O12 . W1 . O112 2_556 77.2(3) no O101 . W1 . O112 2_556 167.0(4) no O102 . W1 . O112 2_556 87.7(4) no O112 . W1 . O112 2_556 70.5(3) no O23 . W2 . O24 . 148.6(3) no O23 . W2 . O201 . 99.9(4) no O24 . W2 . O201 . 101.8(4) no O23 . W2 . O202 . 98.1(4) no O24 . W2 . O202 . 99.0(4) no O201 . W2 . O202 . 102.7(5) no O23 . W2 . O234 . 78.2(3) no O24 . W2 . O234 . 77.0(3) no O201 . W2 . O234 . 96.5(4) no O202 . W2 . O234 . 160.8(4) no O23 . W2 . O234 2_657 77.1(3) no O24 . W2 . O234 2_657 76.4(3) no O201 . W2 . O234 2_657 166.3(4) no O202 . W2 . O234 2_657 91.0(4) no O234 . W2 . O234 2_657 69.9(3) no O11 . RU1 . O12 2_556 76.5(3) no O11 . RU1 . O112 . 76.1(3) no O12 2_556 RU1 . O112 . 78.2(3) no O11 . RU1 . C100 . 142.7(6) no O12 2_556 RU1 . C100 . 89.7(6) no O112 . RU1 . C100 . 135.4(6) no O11 . RU1 . C101 . 109.9(6) no O12 2_556 RU1 . C101 . 96.8(6) no O112 . RU1 . C101 . 171.4(6) no C100 . RU1 . C101 . 36.7(7) no O11 . RU1 . C102 . 93.9(5) no O12 2_556 RU1 . C102 . 127.3(6) no O112 . RU1 . C102 . 150.2(6) no C100 . RU1 . C102 . 67.0(7) no C101 . RU1 . C102 . 37.6(7) no O11 . RU1 . C103 . 105.6(5) no O12 2_556 RU1 . C103 . 166.7(5) no O112 . RU1 . C103 . 115.1(5) no C100 . RU1 . C103 . 80.7(6) no C101 . RU1 . C103 . 70.0(7) no O11 . RU1 . C104 . 136.6(4) no O12 2_556 RU1 . C104 . 145.1(4) no O112 . RU1 . C104 . 97.3(5) no C100 . RU1 . C104 . 69.0(7) no C101 . RU1 . C104 . 82.7(7) no O11 . RU1 . C105 . 172.8(5) no O12 2_556 RU1 . C105 . 110.2(6) no O112 . RU1 . C105 . 107.4(5) no C100 . RU1 . C105 . 37.7(7) no C101 . RU1 . C105 . 67.5(7) no C102 . RU1 . C103 . 40.1(7) no C102 . RU1 . C104 . 70.6(6) no C103 . RU1 . C104 . 38.1(5) no C102 . RU1 . C105 . 80.0(6) no C103 . RU1 . C105 . 67.3(7) no C104 . RU1 . C105 . 37.6(7) no O11 2_556 RU2 . O12 . 76.4(3) no O11 2_556 RU2 . O112 . 78.5(3) no O12 . RU2 . O112 . 76.0(3) no O11 2_556 RU2 . C200 . 94.2(4) no O12 . RU2 . C200 . 155.5(5) no O112 . RU2 . C200 . 124.8(4) no O11 2_556 RU2 . C201 . 119.7(4) no O12 . RU2 . C201 . 162.9(4) no O112 . RU2 . C201 . 100.6(4) no C200 . RU2 . C201 . 37.5(5) no O11 2_556 RU2 . C202 . 158.5(4) no O12 . RU2 . C202 . 124.1(4) no O112 . RU2 . C202 . 99.1(4) no C200 . RU2 . C202 . 69.4(5) no C201 . RU2 . C202 . 39.2(5) no O11 2_556 RU2 . C203 . 157.4(4) no O12 . RU2 . C203 . 98.3(4) no O112 . RU2 . C203 . 122.0(4) no C200 . RU2 . C203 . 81.7(5) no C201 . RU2 . C203 . 69.0(5) no O11 2_556 RU2 . C204 . 119.6(4) no O12 . RU2 . C204 . 96.7(4) no O112 . RU2 . C204 . 158.8(4) no C200 . RU2 . C204 . 68.1(5) no C201 . RU2 . C204 . 80.5(5) no O11 2_556 RU2 . C205 . 95.2(4) no O12 . RU2 . C205 . 119.9(4) no O112 . RU2 . C205 . 161.4(4) no C200 . RU2 . C205 . 37.4(5) no C201 . RU2 . C205 . 67.1(5) no C202 . RU2 . C203 . 37.4(5) no C202 . RU2 . C204 . 68.2(5) no C203 . RU2 . C204 . 38.4(5) no C202 . RU2 . C205 . 80.2(5) no C203 . RU2 . C205 . 68.1(5) no C204 . RU2 . C205 . 37.0(5) no O23 . RU3 . O24 2_657 76.2(3) no O23 . RU3 . O234 . 75.9(3) no O24 2_657 RU3 . O234 . 77.8(3) no O23 . RU3 . C300 . 102.8(6) no O24 2_657 RU3 . C300 . 166.9(6) no O234 . RU3 . C300 . 114.8(5) no O23 . RU3 . C301 . 134.4(6) no O24 2_657 RU3 . C301 . 148.0(7) no O234 . RU3 . C301 . 98.8(5) no C300 . RU3 . C301 . 37.8(8) no O23 . RU3 . C302 . 171.2(5) no O24 2_657 RU3 . C302 . 112.4(5) no O234 . RU3 . C302 . 106.9(5) no C300 . RU3 . C302 . 68.5(7) no C301 . RU3 . C302 . 37.5(7) no O23 . RU3 . C303 . 143.8(5) no O24 2_657 RU3 . C303 . 90.4(4) no O234 . RU3 . C303 . 134.5(4) no C300 . RU3 . C303 . 82.9(6) no C301 . RU3 . C303 . 69.1(6) no O23 . RU3 . C304 . 109.2(4) no O24 2_657 RU3 . C304 . 98.0(4) no O234 . RU3 . C304 . 172.6(4) no C300 . RU3 . C304 . 69.9(5) no C301 . RU3 . C304 . 81.5(6) no O23 . RU3 . C305 . 93.2(5) no O24 2_657 RU3 . C305 . 128.8(6) no O234 . RU3 . C305 . 148.5(5) no C300 . RU3 . C305 . 38.2(7) no C301 . RU3 . C305 . 67.7(7) no C302 . RU3 . C303 . 38.3(6) no C302 . RU3 . C304 . 68.9(6) no C303 . RU3 . C304 . 38.7(5) no C302 . RU3 . C305 . 80.2(6) no C303 . RU3 . C305 . 69.1(5) no C304 . RU3 . C305 . 38.2(6) no O23 2_657 RU4 . O24 . 75.9(3) no O23 2_657 RU4 . O234 . 78.2(3) no O24 . RU4 . O234 . 75.1(3) no O23 2_657 RU4 . C400 . 172.8(4) no O24 . RU4 . C400 . 110.8(4) no O234 . RU4 . C400 . 105.8(5) no O23 2_657 RU4 . C401 . 142.7(5) no O24 . RU4 . C401 . 92.3(5) no O234 . RU4 . C401 . 133.4(5) no C400 . RU4 . C401 . 37.0(6) no O23 2_657 RU4 . C402 . 109.1(5) no O24 . RU4 . C402 . 100.4(5) no O234 . RU4 . C402 . 170.5(5) no C400 . RU4 . C402 . 67.6(6) no C401 . RU4 . C402 . 37.5(6) no O23 2_657 RU4 . C403 . 92.5(5) no O24 . RU4 . C403 . 131.2(5) no O234 . RU4 . C403 . 149.4(5) no C400 . RU4 . C403 . 81.0(6) no C401 . RU4 . C403 . 68.7(6) no O23 2_657 RU4 . C404 . 104.2(4) no O24 . RU4 . C404 . 168.9(5) no O234 . RU4 . C404 . 115.8(5) no C400 . RU4 . C404 . 68.7(5) no C401 . RU4 . C404 . 81.0(5) no O23 2_657 RU4 . C405 . 135.7(4) no O24 . RU4 . C405 . 146.7(5) no O234 . RU4 . C405 . 98.5(4) no C400 . RU4 . C405 . 38.5(5) no C401 . RU4 . C405 . 68.1(6) no C402 . RU4 . C403 . 38.7(6) no C402 . RU4 . C404 . 69.0(6) no C403 . RU4 . C404 . 38.0(6) no C402 . RU4 . C405 . 80.6(6) no C403 . RU4 . C405 . 67.9(6) no C404 . RU4 . C405 . 37.4(5) no W1 . O11 . RU1 . 105.0(3) no W1 . O11 . RU2 2_556 103.6(3) no RU1 . O11 . RU2 2_556 101.9(3) no W1 . O12 . RU1 2_556 104.4(3) no W1 . O12 . RU2 . 105.4(4) no RU1 2_556 O12 . RU2 . 103.4(4) no W2 . O23 . RU3 . 103.7(4) no W2 . O23 . RU4 2_657 104.4(4) no RU3 . O23 . RU4 2_657 102.5(3) no W2 . O24 . RU3 2_657 105.5(4) no W2 . O24 . RU4 . 104.4(4) no RU3 2_657 O24 . RU4 . 103.6(4) no W1 . O112 . W1 2_556 109.5(3) no W1 . O112 . RU1 . 97.8(3) no W1 2_556 O112 . RU1 . 93.8(3) no W1 . O112 . RU2 . 96.8(3) no W1 2_556 O112 . RU2 . 94.0(3) no RU1 . O112 . RU2 . 160.1(4) no W2 . O234 . W2 2_657 110.1(3) no W2 . O234 . RU3 . 97.3(3) no W2 2_657 O234 . RU3 . 94.1(3) no W2 . O234 . RU4 . 98.2(3) no W2 2_657 O234 . RU4 . 94.4(3) no RU3 . O234 . RU4 . 158.5(4) no RU1 . C100 . C101 . 69.8(9) no RU1 . C100 . C105 . 70.3(8) no C101 . C100 . C105 . 119.4(17) no RU1 . C100 . C106 . 122.6(12) no C101 . C100 . C106 . 118.3(18) no C105 . C100 . C106 . 121.3(18) no RU1 . C101 . C100 . 73.5(9) no RU1 . C101 . C102 . 70.0(9) no C100 . C101 . C102 . 120.4(18) no RU1 . C101 . H1011 . 130.9(15) no C100 . C101 . H1011 . 123.3(18) no C102 . C101 . H1011 . 116.2(18) no RU1 . C102 . C101 . 72.4(9) no RU1 . C102 . C103 . 71.5(8) no C101 . C102 . C103 . 120.8(16) no RU1 . C102 . H1021 . 131.4(12) no C101 . C102 . H1021 . 123.2(19) no C103 . C102 . H1021 . 115.9(18) no RU1 . C103 . C102 . 68.4(8) no RU1 . C103 . C104 . 70.3(8) no C102 . C103 . C104 . 118.1(15) no RU1 . C103 . C107 . 131.2(11) no C102 . C103 . C107 . 119.6(15) no C104 . C103 . C107 . 122.2(16) no RU1 . C104 . C103 . 71.6(8) no RU1 . C104 . C105 . 72.3(9) no C103 . C104 . C105 . 118.2(16) no RU1 . C104 . H1041 . 126.0(11) no C103 . C104 . H1041 . 119.9(15) no C105 . C104 . H1041 . 121.9(14) no RU1 . C105 . C100 . 72.0(9) no RU1 . C105 . C104 . 70.1(8) no C100 . C105 . C104 . 122.8(15) no RU1 . C105 . H1051 . 130.8(11) no C100 . C105 . H1051 . 119.5(20) no C104 . C105 . H1051 . 117.6(19) no C100 . C106 . H1061 . 110.2(19) no C100 . C106 . H1062 . 106.3(17) no H1061 . C106 . H1062 . 107.8(15) no C100 . C106 . H1063 . 110.5(15) no H1061 . C106 . H1063 . 113.9(22) no H1062 . C106 . H1063 . 107.8(22) no C103 . C107 . C108 . 113.8(15) no C103 . C107 . C109 . 109.2(15) no C108 . C107 . C109 . 108.7(17) no C103 . C107 . H1071 . 110.4(15) no C108 . C107 . H1071 . 103.3(15) no C109 . C107 . H1071 . 111.3(17) no C107 . C108 . H1081 . 110.4(17) no C107 . C108 . H1082 . 108.8(16) no H1081 . C108 . H1082 . 110.1(19) no C107 . C108 . H1083 . 108.5(17) no H1081 . C108 . H1083 . 110.5(17) no H1082 . C108 . H1083 . 108.5(17) no C107 . C109 . H1091 . 113.8(22) no C107 . C109 . H1092 . 109.8(20) no H1091 . C109 . H1092 . 107.2(21) no C107 . C109 . H1093 . 111.6(19) no H1091 . C109 . H1093 . 109.1(22) no H1092 . C109 . H1093 . 104.8(22) no RU2 . C200 . C201 . 71.5(7) no RU2 . C200 . C205 . 71.6(7) no C201 . C200 . C205 . 119.1(13) no RU2 . C200 . C206 . 128.5(9) no C201 . C200 . C206 . 119.9(13) no C205 . C200 . C206 . 121.0(13) no RU2 . C201 . C200 . 71.0(8) no RU2 . C201 . C202 . 69.7(7) no C200 . C201 . C202 . 119.6(13) no RU2 . C201 . H2011 . 132.0(10) no C200 . C201 . H2011 . 122.5(13) no C202 . C201 . H2011 . 117.9(14) no RU2 . C202 . C201 . 71.0(7) no RU2 . C202 . C203 . 73.3(8) no C201 . C202 . C203 . 120.8(14) no RU2 . C202 . H2021 . 126.7(9) no C201 . C202 . H2021 . 118.9(14) no C203 . C202 . H2021 . 120.3(13) no RU2 . C203 . C202 . 69.4(7) no RU2 . C203 . C204 . 70.6(7) no C202 . C203 . C204 . 118.2(12) no RU2 . C203 . C207 . 130.3(9) no C202 . C203 . C207 . 119.2(13) no C204 . C203 . C207 . 122.7(13) no RU2 . C204 . C203 . 71.0(7) no RU2 . C204 . C205 . 70.4(7) no C203 . C204 . C205 . 119.3(13) no RU2 . C204 . H2041 . 132.0(10) no C203 . C204 . H2041 . 119.4(12) no C205 . C204 . H2041 . 121.3(13) no RU2 . C205 . C200 . 71.0(7) no RU2 . C205 . C204 . 72.5(7) no C200 . C205 . C204 . 122.9(13) no RU2 . C205 . H2051 . 132.0(10) no C200 . C205 . H2051 . 119.0(13) no C204 . C205 . H2051 . 118.1(14) no C200 . C206 . H2061 . 109.2(14) no C200 . C206 . H2062 . 110.1(14) no H2061 . C206 . H2062 . 108.2(13) no C200 . C206 . H2063 . 110.0(12) no H2061 . C206 . H2063 . 109.1(16) no H2062 . C206 . H2063 . 110.1(17) no C203 . C207 . C208 . 107.6(13) no C203 . C207 . C209 . 113.3(13) no C208 . C207 . C209 . 109.4(13) no C203 . C207 . H2071 . 112.5(12) no C208 . C207 . H2071 . 110.2(14) no C209 . C207 . H2071 . 103.8(13) no C207 . C208 . H2081 . 111.0(17) no C207 . C208 . H2082 . 107.8(15) no H2081 . C208 . H2082 . 107.9(20) no C207 . C208 . H2083 . 110.6(17) no H2081 . C208 . H2083 . 110.8(17) no H2082 . C208 . H2083 . 108.5(19) no C207 . C209 . H2091 . 110.5(16) no C207 . C209 . H2092 . 109.7(14) no H2091 . C209 . H2092 . 108.1(14) no C207 . C209 . H2093 . 110.5(13) no H2091 . C209 . H2093 . 108.8(15) no H2092 . C209 . H2093 . 109.2(17) no RU3 . C300 . C301 . 70.0(9) no RU3 . C300 . C305 . 67.7(8) no C301 . C300 . C305 . 115.3(15) no RU3 . C300 . C306 . 129.5(11) no C301 . C300 . C306 . 126.4(20) no C305 . C300 . C306 . 118.2(21) no RU3 . C301 . C300 . 72.2(10) no RU3 . C301 . C302 . 70.4(8) no C300 . C301 . C302 . 121.5(15) no RU3 . C301 . H3011 . 131.7(13) no C300 . C301 . H3011 . 114.8(20) no C302 . C301 . H3011 . 123.6(22) no RU3 . C302 . C301 . 72.1(10) no RU3 . C302 . C303 . 71.9(8) no C301 . C302 . C303 . 122.7(15) no RU3 . C302 . H3021 . 131.5(12) no C301 . C302 . H3021 . 117.5(17) no C303 . C302 . H3021 . 119.8(17) no RU3 . C303 . C302 . 69.8(8) no RU3 . C303 . C304 . 69.4(7) no C302 . C303 . C304 . 116.7(13) no RU3 . C303 . C307 . 126.2(10) no C302 . C303 . C307 . 120.3(14) no C304 . C303 . C307 . 122.7(13) no RU3 . C304 . C303 . 71.9(8) no RU3 . C304 . C305 . 69.9(8) no C303 . C304 . C305 . 119.0(14) no RU3 . C304 . H3041 . 127.9(10) no C303 . C304 . H3041 . 120.2(12) no C305 . C304 . H3041 . 120.7(14) no RU3 . C305 . C300 . 74.1(9) no RU3 . C305 . C304 . 71.9(8) no C300 . C305 . C304 . 124.8(16) no RU3 . C305 . H3051 . 128.1(11) no C300 . C305 . H3051 . 117.8(17) no C304 . C305 . H3051 . 117.4(18) no C300 . C306 . H3061 . 113.1(21) no C300 . C306 . H3062 . 106.9(17) no H3061 . C306 . H3062 . 112.1(24) no C300 . C306 . H3063 . 106.5(21) no H3061 . C306 . H3063 . 111.4(18) no H3062 . C306 . H3063 . 106.4(25) no C303 . C307 . C308 . 114.2(14) no C303 . C307 . C309 . 106.5(14) no C308 . C307 . C309 . 109.6(16) no C303 . C307 . H3071 . 108.7(13) no C308 . C307 . H3071 . 106.6(15) no C309 . C307 . H3071 . 111.3(15) no C307 . C308 . H3081 . 108.7(21) no C307 . C308 . H3082 . 108.7(16) no H3081 . C308 . H3082 . 105.5(19) no C307 . C308 . H3083 . 113.9(18) no H3081 . C308 . H3083 . 108.9(18) no H3082 . C308 . H3083 . 110.8(25) no C307 . C309 . H3091 . 112.0(19) no C307 . C309 . H3092 . 113.1(16) no H3091 . C309 . H3092 . 109.4(20) no C307 . C309 . H3093 . 109.4(18) no H3091 . C309 . H3093 . 106.2(18) no H3092 . C309 . H3093 . 106.4(20) no RU4 . C400 . C401 . 68.9(7) no RU4 . C400 . C405 . 69.9(7) no C401 . C400 . C405 . 117.6(14) no RU4 . C400 . C406 . 128.8(9) no C401 . C400 . C406 . 123.3(14) no C405 . C400 . C406 . 118.9(15) no RU4 . C401 . C400 . 74.1(7) no RU4 . C401 . C402 . 71.0(8) no C400 . C401 . C402 . 122.4(14) no RU4 . C401 . H4011 . 127.8(10) no C400 . C401 . H4011 . 120.9(17) no C402 . C401 . H4011 . 116.7(16) no RU4 . C402 . C401 . 71.5(8) no RU4 . C402 . C403 . 72.5(8) no C401 . C402 . C403 . 121.0(15) no RU4 . C402 . H4021 . 128.3(11) no C401 . C402 . H4021 . 119.7(16) no C403 . C402 . H4021 . 119.3(17) no RU4 . C403 . C402 . 68.8(8) no RU4 . C403 . C404 . 71.1(8) no C402 . C403 . C404 . 118.2(14) no RU4 . C403 . C407 . 130.4(11) no C402 . C403 . C407 . 118.4(16) no C404 . C403 . C407 . 123.4(16) no RU4 . C404 . C403 . 70.9(8) no RU4 . C404 . C405 . 71.2(7) no C403 . C404 . C405 . 119.8(14) no RU4 . C404 . H4041 . 133.4(10) no C403 . C404 . H4041 . 118.6(14) no C405 . C404 . H4041 . 121.5(15) no RU4 . C405 . C400 . 71.6(7) no RU4 . C405 . C404 . 71.4(7) no C400 . C405 . C404 . 121.0(14) no RU4 . C405 . H4051 . 129.7(10) no C400 . C405 . H4051 . 118.9(14) no C404 . C405 . H4051 . 120.1(14) no C400 . C406 . H4061 . 111.0(14) no C400 . C406 . H4062 . 109.9(13) no H4061 . C406 . H4062 . 107.0(19) no C400 . C406 . H4063 . 111.3(17) no H4061 . C406 . H4063 . 109.1(14) no H4062 . C406 . H4063 . 108.5(16) no C403 . C407 . C408 . 107.0(15) no C403 . C407 . C409 . 115.5(19) no C408 . C407 . C409 . 110.8(18) no C403 . C407 . H4071 . 107.3(15) no C408 . C407 . H4071 . 114.2(19) no C409 . C407 . H4071 . 102.3(22) no C407 . C408 . H4081 . 105.2(18) no C407 . C408 . H4082 . 110.2(20) no H4081 . C408 . H4082 . 111.3(23) no C407 . C408 . H4083 . 105.8(19) no H4081 . C408 . H4083 . 108.0(22) no H4082 . C408 . H4083 . 115.7(23) no C407 . C409 . H4091 . 102.6(21) no C407 . C409 . H4092 . 99.4(23) no H4091 . C409 . H4092 . 109.2(37) no C407 . C409 . H4093 . 104.4(25) no H4091 . C409 . H4093 . 122.4(35) no H4092 . C409 . H4093 . 115.1(25) no