# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2001 # CCDC Number: 186/2300 ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-06-23 _audit_update_record ? #============================================================================== # (Publishing Staff 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 ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal ? _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; 'White, Allan H.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_br306 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C46 H36 Ni2 O8 P2 Ru4 S2' _chemical_formula_moiety ? _chemical_formula_weight 1364.53 _chemical_melting_point ? _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P_41_2_2 _symmetry_space_group_name_Hall p_4w_2c loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z +x,-y,1/2-z -x,-y,1/2+z -x,+y,-z +y,+x,3/4-z +y,-x,3/4+z -y,+x,1/4+z -y,-x,1/4-z _cell_length_a 11.416(2) _cell_length_b 11.416(2) _cell_length_c 37.328(5) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 4864.8(18) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.863 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 6 _cell_measurement_theta_min 10.7 _cell_measurement_theta_max 12.3 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu 2.17 _exptl_crystal_description prism _exptl_crystal_size_max .17 _exptl_crystal_size_mid .16 _exptl_crystal_size_min .13 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type 'CAD4 diffractometer' _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'XTAL absorb' _exptl_absorpt_correction_T_min .82 _exptl_absorpt_correction_T_max .84 _diffrn_reflns_number 2561 _reflns_number_total 2561 _reflns_Friedel_coverage ? _reflns_number_gt 1437 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 44 _diffrn_standards_number 6 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 3600 #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F #<< use NfA code _refine_ls_R_factor_gt .042 _refine_ls_wR_factor_ref .034 _refine_ls_goodness_of_fit_ref 1.378 _refine_ls_number_reflns 1437 _refine_ls_number_parameters 297 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref #<< use NfA code _refine_ls_shift/su_max .098 _refine_diff_density_min -.671 _refine_diff_density_max .781 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf-Nonius software' _computing_cell_refinement 'Enraf-Nonius software' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 184 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 144 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ni ? 0 8 .285 1.113 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 32 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 16 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 8 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 .91718(11) .58813(12) .44327(3) .0549(8) Uani ? ? 1.00000 ? ? Ru2 1.16572(11) .59102(12) .46434(3) .0525(8) Uani ? ? 1.00000 ? ? Ni3 .7961(5) .7441(8) .4826(2) .048(3) Uani ? ? .50000 ? ? Ni3' .8540(5) .7515(8) .4870(2) .058(4) Uani ? ? .50000 ? ? S .8666(4) .4460(3) .48920(11) .062(3) Uani ? ? 1.00000 ? ? C01 .7271(16) .3806(17) .4784(4) .103(16) Uani ? ? 1.00000 ? ? C11 .9470(15) .7073(14) .4103(5) .065(12) Uani ? ? 1.00000 ? ? O11 .9602(12) .7817(11) .3901(3) .110(11) Uani ? ? 1.00000 ? ? C12 .7972(16) .5408(17) .4147(5) .084(15) Uani ? ? 1.00000 ? ? O12 .7180(11) .5099(13) .3972(4) .114(12) Uani ? ? 1.00000 ? ? C21 1.3221(13) .5499(14) .4611(5) .070(12) Uani ? ? 1.00000 ? ? O21 1.4201(10) .5251(11) .4583(4) .104(10) Uani ? ? 1.00000 ? ? C22 1.1969(14) .7120(16) .4320(5) .069(13) Uani ? ? 1.00000 ? ? O22 1.2277(13) .7811(12) .4122(3) .113(12) Uani ? ? 1.00000 ? ? C1 .933(3) .698(3) .4954(9) .038(8) Uiso ? ? .50000 ? ? C2 1.010(3) .678(3) .4848(8) .052(9) Uiso ? ? .50000 ? ? P 1.0712(4) .4794(4) .42200(11) .053(3) Uani ? ? 1.00000 ? ? C111 1.1147(14) .4967(13) .3754(4) .055(10) Uani ? ? 1.00000 ? ? C112 1.2310(16) .5008(16) .3661(5) .083(14) Uani ? ? 1.00000 ? ? C113 1.2671(18) .5113(19) .3310(6) .093(16) Uani ? ? 1.00000 ? ? C114 1.181(2) .516(2) .3048(6) .105(18) Uani ? ? 1.00000 ? ? C115 1.070(2) .509(2) .3136(6) .12(2) Uani ? ? 1.00000 ? ? C116 1.0336(16) .4992(18) .3487(5) .093(15) Uani ? ? 1.00000 ? ? C121 1.0693(16) .3198(14) .4247(4) .057(11) Uani ? ? 1.00000 ? ? C122 1.168(2) .2634(16) .4303(6) .103(17) Uani ? ? 1.00000 ? ? C123 1.167(2) .141(2) .4277(7) .13(2) Uani ? ? 1.00000 ? ? C124 1.071(3) .082(2) .4247(9) .16(3) Uani ? ? 1.00000 ? ? C125 .969(2) .136(2) .4177(9) .14(3) Uani ? ? 1.00000 ? ? C126 .9683(17) .259(2) .4185(6) .101(17) Uani ? ? 1.00000 ? ? C101 .805(4) .913(5) .466(2) .30(6) Uani ? ? 1.00000 ? ? C102 .746(3) .910(3) .4984(11) .17(3) Uani ? ? 1.00000 ? ? C103 .663(3) .826(3) .4998(9) .13(2) Uani ? ? 1.00000 ? ? C104 .649(4) .775(3) .4674(16) .21(4) Uani ? ? 1.00000 ? ? C105 .723(4) .845(5) .4488(9) .22(5) Uani ? ? 1.00000 ? ? H01a .66062 .44037 .47772 .12700 Uiso ? ? 1.00000 ? ? H01b .72121 .34257 .45561 .12700 Uiso ? ? 1.00000 ? ? H01c .69823 .32454 .49622 .12700 Uiso ? ? 1.00000 ? ? H112 1.29082 .49432 .38477 .10100 Uiso ? ? 1.00000 ? ? H113 1.35325 .51113 .32341 .11600 Uiso ? ? 1.00000 ? ? H114 1.20499 .53687 .27937 .12600 Uiso ? ? 1.00000 ? ? H115 1.01643 .50803 .29265 .15900 Uiso ? ? 1.00000 ? ? H116 .94745 .49367 .35264 .11200 Uiso ? ? 1.00000 ? ? H122 1.24934 .30368 .43187 .10600 Uiso ? ? 1.00000 ? ? H123 1.23568 .09403 .43065 .13000 Uiso ? ? 1.00000 ? ? H124 1.08064 -.00216 .43097 .22700 Uiso ? ? 1.00000 ? ? H125 .90064 .07727 .41076 .17900 Uiso ? ? 1.00000 ? ? H126 .89009 .30272 .41233 .15600 Uiso ? ? 1.00000 ? ? H101 .87301 .95121 .45866 .37000 Uiso ? ? 1.00000 ? ? H102 .76204 .96150 .51776 .21000 Uiso ? ? 1.00000 ? ? H103 .62014 .80663 .52091 .16700 Uiso ? ? 1.00000 ? ? H104 .60106 .71135 .46064 .25000 Uiso ? ? 1.00000 ? ? H105 .72012 .84240 .42356 .26000 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 .0478(7) .0611(8) .0558(7) .0017(9) -.0082(8) .0030(8) Ru2 .0439(7) .0524(8) .0613(8) .0001(8) -.0043(7) -.0082(8) Ni3 .031(3) .053(3) .059(3) .011(4) -.010(3) .012(3) Ni3' .059(4) .057(4) .059(4) .021(5) .004(4) .010(3) S .059(3) .067(3) .060(3) -.010(2) -.006(2) -.003(2) C01 .093(14) .15(2) .061(12) -.071(15) -.020(11) .005(12) C11 .064(13) .055(11) .076(13) .014(10) -.022(10) .019(10) O11 .115(12) .102(11) .113(11) .013(9) -.008(9) .054(9) C12 .064(13) .089(15) .099(16) -.014(12) .000(12) -.003(13) O12 .089(11) .140(13) .113(12) -.025(10) -.037(9) .002(10) C21 .043(9) .068(12) .098(14) -.019(10) .005(11) -.006(11) O21 .047(7) .105(9) .160(13) .004(8) .009(10) -.022(9) C22 .039(11) .073(14) .093(14) -.019(9) -.008(10) -.015(11) O22 .124(13) .091(11) .124(12) -.032(10) -.001(10) .051(10) P .053(3) .059(3) .046(3) -.005(3) .003(2) -.002(2) C111 .058(11) .066(11) .042(9) -.001(10) -.003(9) -.005(8) C112 .067(13) .095(15) .087(14) -.031(12) .014(12) -.014(13) C113 .088(16) .105(17) .086(16) -.026(14) .021(14) .000(15) C114 .14(2) .095(16) .085(16) -.029(18) .025(18) -.000(13) C115 .16(2) .13(2) .068(16) -.02(2) .009(17) .018(14) C116 .107(16) .126(17) .047(11) -.005(14) -.017(11) -.000(12) C121 .051(12) .065(12) .055(10) .004(11) .002(10) -.003(9) C122 .090(16) .033(11) .19(2) -.012(12) -.012(17) .004(14) C123 .11(2) .11(2) .16(2) .018(19) .01(2) .006(19) C124 .14(3) .067(19) .28(4) -.02(2) -.05(3) -.01(2) C125 .15(3) .08(2) .20(3) -.052(18) .01(2) -.05(2) C126 .076(16) .089(16) .14(2) -.017(14) .023(14) -.004(16) C101 .16(4) .19(4) .56(11) .03(4) .01(5) .21(6) C102 .17(3) .09(2) .25(4) .01(3) .07(3) -.04(3) C103 .16(3) .10(2) .14(2) .08(2) .04(2) .07(2) C104 .29(6) .08(2) .26(5) .07(3) -.07(4) -.10(3) C105 .22(5) .34(8) .088(18) .20(5) .07(3) .10(3) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru1 Ru2 . . 2.9445(18) ? Ru1 Ni3 . . 2.690(8) ? Ru1 Ni3' . . 2.582(9) ? Ru1 S . . 2.430(4) ? Ru1 C11 . . 1.866(17) ? Ru1 C12 . . 1.817(18) ? Ru1 C1 . . 2.32(3) ? Ru1 C2 . . 2.14(3) ? Ru1 P . . 2.294(5) ? Ru1 Ru2 . '4 756' 3.5764(17) ? Ru2 C21 . . 1.850(15) ? Ru2 C22 . . 1.868(18) ? Ru2 C2 . . 2.18(4) ? Ru2 P . . 2.299(4) ? Ru2 Ni3 . '4 756' 2.678(9) ? Ru2 Ni3' . '4 756' 2.589(9) ? Ru2 S . '4 756' 2.426(4) ? Ru2 C1 . '4 756' 2.24(3) ? Ni3 Ni3' . . .687(8) ? Ni3 C1 . . 1.72(3) ? Ni3 C101 . . 2.03(6) ? Ni3 C102 . . 2.06(4) ? Ni3 C103 . . 1.90(4) ? Ni3 C104 . . 1.81(5) ? Ni3 C105 . . 1.90(5) ? Ni3' C1 . . 1.13(3) ? Ni3' C2 . . 1.97(4) ? Ni3' C101 . . 2.08(6) ? Ni3' C102 . . 2.23(4) ? Ni3' C103 . . 2.39(4) ? Ni3' C105 . . 2.33(5) ? Ni3' C2 . '4 756' 2.05(4) ? S C01 . . 1.804(18) ? C01 H01a . . 1.021(18) ? C01 H01b . . .959(16) ? C01 H01c . . .979(17) ? C11 O11 . . 1.15(2) ? C12 O12 . . 1.17(2) ? C21 O21 . . 1.158(19) ? C22 O22 . . 1.14(2) ? C1 C2 . . .99(5) ? C1 C1 . '4 756' 1.57(4) ? C1 C2 . '4 756' 1.01(5) ? C2 C2 . '4 756' 1.16(4) ? P C111 . . 1.819(16) ? P C121 . . 1.825(17) ? C111 C112 . . 1.37(2) ? C111 C116 . . 1.36(2) ? C112 C113 . . 1.38(3) ? C112 H112 . . .979(18) ? C113 C114 . . 1.39(3) ? C113 H113 . . 1.02(2) ? C114 C115 . . 1.31(4) ? C114 H114 . . 1.02(2) ? C115 C116 . . 1.38(3) ? C115 H115 . . .99(2) ? C116 H116 . . .997(18) ? C121 C122 . . 1.32(3) ? C121 C126 . . 1.37(3) ? C122 C123 . . 1.40(3) ? C122 H122 . . 1.04(2) ? C123 C124 . . 1.29(4) ? C123 H123 . . .95(3) ? C124 C125 . . 1.35(4) ? C124 H124 . . .99(3) ? C125 C126 . . 1.40(3) ? C125 H125 . . 1.06(3) ? C126 H126 . . 1.05(2) ? C101 C102 . . 1.40(8) ? C101 C105 . . 1.36(8) ? C101 H101 . . .93(5) ? C102 C103 . . 1.35(5) ? C102 H102 . . .95(4) ? C103 C104 . . 1.35(6) ? C103 H103 . . .95(3) ? C104 C105 . . 1.36(7) ? C104 H104 . . .95(4) ? C105 H105 . . .94(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published Ru2 Ru1 Ni3 . . . 110.01(14) ? Ru2 Ru1 Ni3' . . . 95.28(15) ? Ru2 Ru1 S . . . 92.76(11) ? Ru2 Ru1 C11 . . . 89.6(5) ? Ru2 Ru1 C12 . . . 152.4(6) ? Ru2 Ru1 C1 . . . 72.3(8) ? Ru2 Ru1 C2 . . . 47.5(10) ? Ru2 Ru1 P . . . 50.21(11) ? Ru2 Ru1 Ru2 . . '4 756' 89.85(4) ? Ni3 Ru1 Ni3' . . . 14.8(2) ? Ni3 Ru1 S . . . 86.3(2) ? Ni3 Ru1 C11 . . . 88.4(6) ? Ni3 Ru1 C12 . . . 97.4(6) ? Ni3 Ru1 C1 . . . 39.2(8) ? Ni3 Ru1 C2 . . . 62.7(10) ? Ni3 Ru1 P . . . 160.22(18) ? Ni3 Ru1 Ru2 . . '4 756' 48.08(19) ? Ni3' Ru1 S . . . 88.3(2) ? Ni3' Ru1 C11 . . . 86.7(6) ? Ni3' Ru1 C12 . . . 112.0(6) ? Ni3' Ru1 C1 . . . 26.0(8) ? Ni3' Ru1 C2 . . . 48.1(10) ? Ni3' Ru1 P . . . 145.48(19) ? Ni3' Ru1 Ru2 . . '4 756' 46.3(2) ? S Ru1 C11 . . . 174.6(5) ? S Ru1 C12 . . . 92.1(6) ? S Ru1 C1 . . . 77.7(7) ? S Ru1 C2 . . . 85.8(8) ? S Ru1 P . . . 93.74(15) ? S Ru1 Ru2 . . '4 756' 42.52(10) ? C11 Ru1 C12 . . . 88.1(8) ? C11 Ru1 C1 . . . 98.4(9) ? C11 Ru1 C2 . . . 92.2(10) ? C11 Ru1 P . . . 91.5(5) ? C11 Ru1 Ru2 . . '4 756' 132.7(5) ? C12 Ru1 C1 . . . 135.2(10) ? C12 Ru1 C2 . . . 160.0(11) ? C12 Ru1 P . . . 102.4(6) ? C12 Ru1 Ru2 . . '4 756' 111.6(6) ? C1 Ru1 C2 . . . 25.2(12) ? C1 Ru1 P . . . 121.5(8) ? C1 Ru1 Ru2 . . '4 756' 37.5(7) ? C2 Ru1 P . . . 97.6(10) ? C2 Ru1 Ru2 . . '4 756' 55.1(9) ? P Ru1 Ru2 . . '4 756' 122.79(11) ? Ru1 Ru2 C21 . . . 155.5(5) ? Ru1 Ru2 C22 . . . 91.1(5) ? Ru1 Ru2 C2 . . . 46.5(8) ? Ru1 Ru2 P . . . 50.04(12) ? Ru1 Ru2 Ru1 . . '4 756' 90.14(4) ? Ru1 Ru2 Ni3 . . '4 756' 111.22(13) ? Ru1 Ru2 Ni3' . . '4 756' 96.40(15) ? Ru1 Ru2 S . . '4 756' 92.11(11) ? Ru1 Ru2 C1 . . '4 756' 72.6(8) ? C21 Ru2 C22 . . . 87.8(7) ? C21 Ru2 C2 . . . 158.1(10) ? C21 Ru2 P . . . 105.5(5) ? C21 Ru2 Ru1 . . '4 756' 108.4(6) ? C21 Ru2 Ni3 . . '4 756' 93.3(5) ? C21 Ru2 Ni3' . . '4 756' 108.0(5) ? C21 Ru2 S . . '4 756' 91.2(5) ? C21 Ru2 C1 . . '4 756' 131.9(10) ? C22 Ru2 C2 . . . 92.5(9) ? C22 Ru2 P . . . 93.2(5) ? C22 Ru2 Ru1 . . '4 756' 132.8(6) ? C22 Ru2 Ni3 . . '4 756' 87.9(6) ? C22 Ru2 Ni3' . . '4 756' 86.9(6) ? C22 Ru2 S . . '4 756' 174.4(6) ? C22 Ru2 C1 . . '4 756' 97.2(9) ? C2 Ru2 P . . . 96.4(9) ? C2 Ru2 Ru1 . . '4 756' 56.6(8) ? C2 Ru2 Ni3 . . '4 756' 64.8(9) ? C2 Ru2 Ni3' . . '4 756' 50.2(9) ? C2 Ru2 S . . '4 756' 86.4(8) ? C2 Ru2 C1 . . '4 756' 26.4(12) ? P Ru2 Ru1 . . '4 756' 122.25(12) ? P Ru2 Ni3 . . '4 756' 161.22(17) ? P Ru2 Ni3' . . '4 756' 146.44(19) ? P Ru2 S . . '4 756' 92.41(15) ? P Ru2 C1 . . '4 756' 121.8(8) ? Ru1 Ru2 Ni3 '4 756' . '4 756' 48.36(17) ? Ru1 Ru2 Ni3' '4 756' . '4 756' 46.2(2) ? Ru1 Ru2 S '4 756' . '4 756' 42.61(10) ? Ru1 Ru2 C1 '4 756' . '4 756' 39.2(8) ? Ni3 Ru2 Ni3' '4 756' . '4 756' 14.87(19) ? Ni3 Ru2 S '4 756' . '4 756' 86.6(2) ? Ni3 Ru2 C1 '4 756' . '4 756' 39.6(8) ? Ni3' Ru2 S '4 756' . '4 756' 88.2(2) ? Ni3' Ru2 C1 '4 756' . '4 756' 25.8(8) ? S Ru2 C1 '4 756' . '4 756' 79.4(8) ? Ru1 Ni3 Ni3' . . . 73.7(10) ? Ru1 Ni3 C1 . . . 58.8(11) ? Ru1 Ni3 C101 . . . 115.6(19) ? Ru1 Ni3 C102 . . . 155.0(12) ? Ru1 Ni3 C103 . . . 157.3(11) ? Ru1 Ni3 C104 . . . 115.9(16) ? Ru1 Ni3 C105 . . . 105.4(14) ? Ru1 Ni3 Ru2 . . '4 756' 83.6(2) ? Ni3' Ni3 C1 . . . 25.1(13) ? Ni3' Ni3 C101 . . . 84.8(17) ? Ni3' Ni3 C102 . . . 95.0(16) ? Ni3' Ni3 C103 . . . 129.1(16) ? Ni3' Ni3 C104 . . . 161.1(17) ? Ni3' Ni3 C105 . . . 120(2) ? Ni3' Ni3 Ru2 . . '4 756' 75.2(10) ? C1 Ni3 C101 . . . 109.4(16) ? C1 Ni3 C102 . . . 117.1(15) ? C1 Ni3 C103 . . . 141.8(15) ? C1 Ni3 C104 . . . 173.3(15) ? C1 Ni3 C105 . . . 140.2(18) ? C1 Ni3 Ru2 . . '4 756' 56.3(11) ? C101 Ni3 C102 . . . 40(2) ? C101 Ni3 C103 . . . 71.4(18) ? C101 Ni3 C104 . . . 76.3(17) ? C101 Ni3 C105 . . . 40(2) ? C101 Ni3 Ru2 . . '4 756' 147(2) ? C102 Ni3 C103 . . . 39.6(16) ? C102 Ni3 C104 . . . 69.5(16) ? C102 Ni3 C105 . . . 60.7(19) ? C102 Ni3 Ru2 . . '4 756' 115.6(12) ? C103 Ni3 C104 . . . 43(2) ? C103 Ni3 C105 . . . 64.9(17) ? C103 Ni3 Ru2 . . '4 756' 101.6(11) ? C104 Ni3 C105 . . . 43(2) ? C104 Ni3 Ru2 . . '4 756' 120.8(15) ? C105 Ni3 Ru2 . . '4 756' 163.5(15) ? Ru1 Ni3' Ni3 . . . 91.5(11) ? Ru1 Ni3' C1 . . . 64.1(16) ? Ru1 Ni3' C2 . . . 54.1(9) ? Ru1 Ni3' C101 . . . 118(2) ? Ru1 Ni3' C102 . . . 149.4(11) ? Ru1 Ni3' C103 . . . 129.6(9) ? Ru1 Ni3' C105 . . . 97.1(12) ? Ru1 Ni3' Ru2 . . '4 756' 87.5(3) ? Ru1 Ni3' C2 . . '4 756' 79.5(9) ? Ni3 Ni3' C1 . . . 140(2) ? Ni3 Ni3' C2 . . . 143.9(15) ? Ni3 Ni3' C101 . . . 76.0(16) ? Ni3 Ni3' C102 . . . 67.2(14) ? Ni3 Ni3' C103 . . . 38.0(12) ? Ni3 Ni3' C105 . . . 44.9(16) ? Ni3 Ni3' Ru2 . . '4 756' 90.0(11) ? Ni3 Ni3' C2 . . '4 756' 143.4(15) ? C1 Ni3' C2 . . . 20.5(18) ? C1 Ni3' C101 . . . 143(2) ? C1 Ni3' C102 . . . 146(2) ? C1 Ni3' C103 . . . 149.6(19) ? C1 Ni3' C105 . . . 158(2) ? C1 Ni3' Ru2 . . '4 756' 59.5(16) ? C1 Ni3' C2 . . '4 756' 15.7(18) ? C2 Ni3' C101 . . . 127.0(16) ? C2 Ni3' C102 . . . 148.6(14) ? C2 Ni3' C103 . . . 170.1(12) ? C2 Ni3' C105 . . . 138.5(14) ? C2 Ni3' Ru2 . . '4 756' 78.9(9) ? C2 Ni3' C2 . . '4 756' 33.3(12) ? C101 Ni3' C102 . . . 38(2) ? C101 Ni3' C103 . . . 61.2(16) ? C101 Ni3' C105 . . . 36(2) ? C101 Ni3' Ru2 . . '4 756' 150.6(18) ? C101 Ni3' C2 . . '4 756' 139.3(17) ? C102 Ni3' C103 . . . 33.7(13) ? C102 Ni3' C105 . . . 52.3(16) ? C102 Ni3' Ru2 . . '4 756' 113.1(11) ? C102 Ni3' C2 . . '4 756' 130.7(14) ? C103 Ni3' C105 . . . 51.2(13) ? C103 Ni3' Ru2 . . '4 756' 91.8(9) ? C103 Ni3' C2 . . '4 756' 137.2(12) ? C105 Ni3' Ru2 . . '4 756' 134.5(13) ? C105 Ni3' C2 . . '4 756' 170.6(15) ? Ru2 Ni3' C2 '4 756' . '4 756' 54.5(10) ? Ru1 S C01 . . . 109.2(6) ? Ru1 S Ru2 . . '4 756' 94.87(15) ? C01 S Ru2 . . '4 756' 107.9(6) ? S C01 H01a . . . 112.6(14) ? S C01 H01b . . . 116.6(14) ? S C01 H01c . . . 114.6(13) ? H01a C01 H01b . . . 103.1(15) ? H01a C01 H01c . . . 101.8(15) ? H01b C01 H01c . . . 106.5(18) ? Ru1 C11 O11 . . . 177.0(16) ? Ru1 C12 O12 . . . 178.0(17) ? Ru2 C21 O21 . . . 178.4(16) ? Ru2 C22 O22 . . . 172.7(15) ? Ru1 C1 Ni3 . . . 82.0(13) ? Ru1 C1 Ni3' . . . 89.9(18) ? Ru1 C1 C2 . . . 67(2) ? Ru1 C1 Ru2 . . '4 756' 103.3(12) ? Ru1 C1 C1 . . '4 756' 104.9(19) ? Ru1 C1 C2 . . '4 756' 123(3) ? Ni3 C1 Ni3' . . . 14.9(8) ? Ni3 C1 C2 . . . 140(3) ? Ni3 C1 Ru2 . . '4 756' 84.1(13) ? Ni3 C1 C1 . . '4 756' 162(2) ? Ni3 C1 C2 . . '4 756' 149(3) ? Ni3' C1 C2 . . . 136(4) ? Ni3' C1 Ru2 . . '4 756' 94.6(19) ? Ni3' C1 C1 . . '4 756' 147(3) ? Ni3' C1 C2 . . '4 756' 147(4) ? C2 C1 Ru2 . . '4 756' 126(3) ? C2 C1 C1 . . '4 756' 39(2) ? C2 C1 C2 . . '4 756' 71(3) ? Ru2 C1 C1 '4 756' . '4 756' 110(2) ? Ru2 C1 C2 '4 756' . '4 756' 73(3) ? C1 C1 C2 '4 756' . '4 756' 38(3) ? Ru1 C2 Ru2 . . . 86.0(11) ? Ru1 C2 Ni3' . . . 77.8(13) ? Ru1 C2 C1 . . . 88(3) ? Ru1 C2 Ni3' . . '4 756' 160.1(19) ? Ru1 C2 C1 . . '4 756' 163(3) ? Ru1 C2 C2 . . '4 756' 128(3) ? Ru2 C2 Ni3' . . . 161.4(16) ? Ru2 C2 C1 . . . 166(3) ? Ru2 C2 Ni3' . . '4 756' 75.4(13) ? Ru2 C2 C1 . . '4 756' 80(3) ? Ru2 C2 C2 . . '4 756' 120(3) ? Ni3' C2 C1 . . . 24(2) ? Ni3' C2 Ni3' . . '4 756' 119.3(15) ? Ni3' C2 C1 . . '4 756' 117(3) ? Ni3' C2 C2 . . '4 756' 77(3) ? C1 C2 Ni3' . . '4 756' 112(3) ? C1 C2 C1 . . '4 756' 103(4) ? C1 C2 C2 . . '4 756' 56(3) ? Ni3' C2 C1 '4 756' . '4 756' 18(2) ? Ni3' C2 C2 '4 756' . '4 756' 69(2) ? C1 C2 C2 '4 756' . '4 756' 54(3) ? Ru1 P Ru2 . . . 79.75(14) ? Ru1 P C111 . . . 118.8(5) ? Ru1 P C121 . . . 120.8(6) ? Ru2 P C111 . . . 117.9(5) ? Ru2 P C121 . . . 121.4(5) ? C111 P C121 . . . 99.4(7) ? P C111 C112 . . . 120.7(12) ? P C111 C116 . . . 121.1(13) ? C112 C111 C116 . . . 118.1(15) ? C111 C112 C113 . . . 122.2(17) ? C111 C112 H112 . . . 119.4(17) ? C113 C112 H112 . . . 118.3(18) ? C112 C113 C114 . . . 117(2) ? C112 C113 H113 . . . 123(2) ? C114 C113 H113 . . . 119(2) ? C113 C114 C115 . . . 120(2) ? C113 C114 H114 . . . 118(2) ? C115 C114 H114 . . . 121(2) ? C114 C115 C116 . . . 122(2) ? C114 C115 H115 . . . 113(2) ? C116 C115 H115 . . . 124(3) ? C111 C116 C115 . . . 119.6(18) ? C111 C116 H116 . . . 124.2(17) ? C115 C116 H116 . . . 116.2(19) ? P C121 C122 . . . 119.2(14) ? P C121 C126 . . . 120.6(14) ? C122 C121 C126 . . . 120.1(17) ? C121 C122 C123 . . . 118(2) ? C121 C122 H122 . . . 124.0(18) ? C123 C122 H122 . . . 117(2) ? C122 C123 C124 . . . 122(3) ? C122 C123 H123 . . . 123(3) ? C124 C123 H123 . . . 114(3) ? C123 C124 C125 . . . 121(3) ? C123 C124 H124 . . . 113(3) ? C125 C124 H124 . . . 126(3) ? C124 C125 C126 . . . 117(2) ? C124 C125 H125 . . . 113(2) ? C126 C125 H125 . . . 130(2) ? C121 C126 C125 . . . 121(2) ? C121 C126 H126 . . . 121(2) ? C125 C126 H126 . . . 118(2) ? Ni3 C101 Ni3' . . . 19.2(6) ? Ni3 C101 C102 . . . 71(3) ? Ni3 C101 C105 . . . 65(3) ? Ni3 C101 H101 . . . 125(4) ? Ni3' C101 C102 . . . 77(3) ? Ni3' C101 C105 . . . 82(4) ? Ni3' C101 H101 . . . 108(4) ? C102 C101 C105 . . . 93(4) ? C102 C101 H101 . . . 132(7) ? C105 C101 H101 . . . 135(8) ? Ni3 C102 Ni3' . . . 17.9(4) ? Ni3 C102 C101 . . . 69(3) ? Ni3 C102 C103 . . . 64(2) ? Ni3 C102 H102 . . . 137(3) ? Ni3' C102 C101 . . . 65(3) ? Ni3' C102 C103 . . . 80(2) ? Ni3' C102 H102 . . . 123(3) ? C101 C102 C103 . . . 113(4) ? C101 C102 H102 . . . 124(4) ? C103 C102 H102 . . . 123(4) ? Ni3 C103 Ni3' . . . 12.9(4) ? Ni3 C103 C102 . . . 77(2) ? Ni3 C103 C104 . . . 65(2) ? Ni3 C103 H103 . . . 125(3) ? Ni3' C103 C102 . . . 67(2) ? Ni3' C103 C104 . . . 77(2) ? Ni3' C103 H103 . . . 123(3) ? C102 C103 C104 . . . 110(3) ? C102 C103 H103 . . . 124(4) ? C104 C103 H103 . . . 126(4) ? Ni3 C104 C103 . . . 72(3) ? Ni3 C104 C105 . . . 72(3) ? Ni3 C104 H104 . . . 118(3) ? C103 C104 C105 . . . 98(3) ? C103 C104 H104 . . . 129(5) ? C105 C104 H104 . . . 133(6) ? Ni3 C105 Ni3' . . . 14.8(5) ? Ni3 C105 C101 . . . 75(3) ? Ni3 C105 C104 . . . 65(3) ? Ni3 C105 H105 . . . 131(5) ? Ni3' C105 C101 . . . 62(3) ? Ni3' C105 C104 . . . 79(3) ? Ni3' C105 H105 . . . 128(4) ? C101 C105 C104 . . . 122(4) ? C101 C105 H105 . . . 121(5) ? C104 C105 H105 . . . 118(5) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- 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 Ru1 Ni3' 4.132(8) . '4 756' ? Ru1 S 3.883(4) . '4 756' ? Ru1 C01 3.471(18) . . ? Ru1 O11 3.012(13) . . ? Ru1 O12 2.987(13) . . ? Ru1 C22 3.518(17) . . ? Ru1 C1 3.12(3) . '4 756' ? Ru1 C2 2.99(3) . '4 756' ? Ru1 C111 3.547(15) . . ? Ru1 C121 3.589(17) . . ? Ru1 C105 3.68(6) . . ? Ru2 Ni3' 4.091(7) . . ? Ru2 S 3.907(4) . . ? Ru2 C01 3.440(18) . '4 756' ? Ru2 C11 3.475(17) . . ? Ru2 O21 3.008(11) . . ? Ru2 O22 3.001(13) . . ? Ru2 C1 3.15(3) . . ? Ru2 C2 2.93(3) . '4 756' ? Ru2 C111 3.537(15) . . ? Ru2 C121 3.605(16) . . ? Ru2 C103 3.58(4) . '4 756' ? Ni3 S 3.506(10) . . ? Ni3 C11 3.230(19) . . ? Ni3 C21 3.341(19) . '4 756' ? Ni3 C22 3.21(2) . '4 756' ? Ni3 C1 3.25(3) . '4 756' ? Ni3 C2 2.55(4) . . ? Ni3 C2 2.64(4) . '4 756' ? Ni3 H101 2.675(9) . . ? Ni3 H102 2.834(9) . . ? Ni3 H103 2.567(7) . . ? Ni3 H104 2.401(6) . . ? Ni3 H105 2.620(8) . . ? Ni3' Ni3' 3.471(9) . '4 756' ? Ni3' S 3.491(10) . . ? Ni3' C11 3.097(19) . . ? Ni3' C22 3.11(2) . '4 756' ? Ni3' C1 2.59(3) . '4 756' ? Ni3' C104 2.47(5) . . ? Ni3' H101 2.523(9) . . ? Ni3' H102 2.857(9) . . ? S S 3.151(6) . '4 756' ? S C12 3.09(2) . . ? S C21 3.080(17) . '4 756' ? S C1 2.98(3) . . ? S C2 3.16(3) . '4 756' ? S C2 3.12(3) . . ? S P 3.411(6) . '4 756' ? S P 3.449(6) . . ? S H01a 2.391(4) . . ? S H01b 2.392(4) . . ? S H01c 2.384(4) . . ? C11 C12 2.56(2) . . ? C11 C22 2.97(2) . . ? C11 C2 2.89(3) . . ? C11 P 2.995(17) . . ? C12 P 3.216(18) . . ? C21 C22 2.58(2) . . ? C22 C2 2.93(4) . . ? C22 P 3.042(18) . . ? P C112 2.783(19) . . ? P C116 2.779(18) . . ? P C122 2.72(2) . . ? P C126 2.78(2) . . ? C111 C113 2.41(3) . . ? C111 C114 2.75(3) . . ? C111 C115 2.37(3) . . ? C111 C121 2.78(2) . . ? C111 H112 2.041(16) . . ? C111 H116 2.090(15) . . ? C112 C114 2.36(3) . . ? C112 C115 2.69(3) . . ? C112 C116 2.35(3) . . ? C112 H113 2.121(18) . . ? C113 C115 2.34(3) . . ? C113 C116 2.75(3) . . ? C113 H112 2.03(2) . . ? C113 H114 2.08(2) . . ? C114 C116 2.35(3) . . ? C114 H113 2.09(3) . . ? C114 H115 1.93(3) . . ? C115 H114 2.03(2) . . ? C115 H116 2.03(2) . . ? C116 H115 2.104(18) . . ? C121 C123 2.33(3) . . ? C121 C124 2.72(3) . . ? C121 C125 2.41(3) . . ? C121 H122 2.081(18) . . ? C121 H126 2.106(18) . . ? C122 C124 2.36(3) . . ? C122 C125 2.74(3) . . ? C122 C126 2.32(3) . . ? C122 H123 2.082(19) . . ? C123 C125 2.30(4) . . ? C123 C126 2.66(3) . . ? C123 H122 2.09(3) . . ? C123 H124 1.91(3) . . ? C124 C126 2.35(4) . . ? C124 H123 1.90(3) . . ? C124 H125 2.02(3) . . ? C125 H124 2.09(3) . . ? C125 H126 2.11(3) . . ? C126 H125 2.23(2) . . ? C101 C103 2.29(7) . . ? C101 C104 2.38(6) . . ? C101 H102 2.08(8) . . ? C101 H105 2.02(7) . . ? C102 C104 2.22(6) . . ? C102 C105 2.01(5) . . ? C102 H101 2.13(4) . . ? C102 H103 2.04(4) . . ? C103 C105 2.04(5) . . ? C103 H102 2.03(4) . . ? C103 H104 2.08(3) . . ? C104 H103 2.06(6) . . ? C104 H105 1.98(5) . . ? C105 H101 2.12(5) . . ? C105 H104 2.12(6) . . ? H01a H01b 1.55117(16) . . ? H01a H01c 1.5523(2) . . ? H01b H01c 1.5521(2) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural [Ru4Ni2(CO)8(PPh3)2(C2)(SMe)2(cp)2] _exptl_crystal_F_000 2680 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 6 0 0 -6 0 0 0 6 0 0 -6 0 1 1 22 -1 -1 -22 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 13 _reflns_limit_l_min 0 _reflns_limit_l_max 44 _reflns_number_observed 1437 _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_min 2 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'single counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type Full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all R.083 _refine_ls_wR_factor_all .045 _refine_ls_goodness_of_fit_all 1.280 _refine_ls_shift/su_mean .0038 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end data_br456 _audit_creation_date 98-11-04 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ? #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum 'C47 H36 Ni1 O9 P2 Ru5 S2' #ActaC _chemical_formula_weight 1434.92 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal_SORTRF_ADDREF #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 10.9090(10) #ActaC _cell_length_b 38.870(4) #ActaC _cell_length_c 12.0010(10) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 98.577(2) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 5031.9(8) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8137 #ActaC _cell_measurement_theta_min 2 #ActaC _cell_measurement_theta_max 28 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21/n_1 #ActaC _symmetry_space_group_name_Hall -p_2yn #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description plate #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour dark #ActaC _exptl_crystal_size_max 0.55 #ActaC _exptl_crystal_size_mid 0.30 #ActaC _exptl_crystal_size_min 0.10 #ActaC _exptl_crystal_density_diffrn 1.894 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 2800 #ActaC _exptl_absorpt_process_details 'SADABS' _exptl_absorpt_coefficient_mu 2.03 #ActaC _exptl_absorpt_correction_type 'multi-scan' #ActaC _exptl_absorpt_correction_T_min .625 #ActaC _exptl_absorpt_correction_T_max .862 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type Mo-K\a #ActaC _diffrn_radiation_source 'sealed tube' #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'CCD area detector' #ActaC _diffrn_measurement_device 'Bruker CCD diffracometer' #ActaC _diffrn_measurement_method '2\q-\w scans' #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 54877 #ActaC _diffrn_reflns_av_R_equivalents .042 #ActaC _diffrn_reflns_av_sigmaI/netI .02 #ActaC _diffrn_reflns_limit_h_min -12 #ActaC _diffrn_reflns_limit_h_max 12 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 46 #ActaC _diffrn_reflns_limit_l_min 0 #ActaC _diffrn_reflns_limit_l_max 14 #ActaC _diffrn_reflns_theta_min 1.79 #ActaC _diffrn_reflns_theta_max 24.97 #ActaC _diffrn_reflns_reduction_process ? #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 188 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 144 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ni ? 0 4 .285 1.113 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 36 .008 .006 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 8 .09 .095 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ru ? 0 20 -1.42 .836 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 S ? 0 8 .11 .124 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ru1 .47307(4) .851640(13) .49045(4) .0302(3) Uani ? ? Ru2 .66236(4) .816748(13) .63527(4) .0346(3) Uani ? ? Ru3 .70100(4) .881402(12) .74663(4) .0286(3) Uani ? ? Ru4 .51263(4) .870980(12) .89508(4) .0291(3) Uani ? ? Ni5 .42648(7) .81182(2) .80353(6) .0346(4) Uani ? ? Ru6 .28080(4) .841922(12) .63581(4) .0294(3) Uani ? ? C11 .4400(6) .8096(2) .4172(6) .055(5) Uani ? ? O11 .4263(5) .78438(14) .3692(5) .085(4) Uani ? ? C12 .5294(6) .86912(19) .3635(6) .052(4) Uani ? ? O12 .5669(5) .87963(15) .2863(4) .083(4) Uani ? ? C21 .7276(5) .85027(17) .5512(5) .042(4) Uani ? ? O21 .7868(4) .86423(12) .4907(4) .055(3) Uani ? ? C31 .8204(6) .90953(17) .6983(5) .044(4) Uani ? ? O31 .8939(4) .92683(13) .6682(4) .071(3) Uani ? ? C32 .8237(6) .85854(17) .8441(5) .044(4) Uani ? ? O32 .9013(4) .84482(13) .9005(4) .064(3) Uani ? ? C41 .6270(6) .84726(16) .9997(5) .041(4) Uani ? ? O41 .6884(4) .83147(13) 1.0655(4) .067(3) Uani ? ? C42 .4255(5) .88396(16) 1.0099(5) .040(4) Uani ? ? O42 .3713(4) .89104(13) 1.0821(4) .065(3) Uani ? ? C61 .1188(6) .84587(18) .6663(5) .046(4) Uani ? ? O61 .0186(4) .84711(14) .6839(4) .078(4) Uani ? ? C62 .2393(6) .80060(18) .5622(6) .047(4) Uani ? ? O62 .2117(5) .77496(13) .5193(4) .077(4) Uani ? ? S1 .54254(13) .90417(4) .59549(13) .0320(8) Uani ? ? C01 .6121(6) .93425(17) .5086(6) .056(4) Uani ? ? S2 .33791(13) .89212(4) .75744(13) .0341(8) Uani ? ? C02 .2107(6) .9018(2) .8342(6) .067(5) Uani ? ? C1 .4782(5) .83222(14) .6632(5) .028(3) Uani ? ? C2 .5579(5) .84239(13) .7517(5) .027(3) Uani ? ? P1 .27026(14) .87009(4) .46658(14) .0334(9) Uani ? ? C111 .1606(5) .85341(16) .3500(5) .036(3) Uani ? ? C112 .1958(6) .8450(2) .2474(6) .063(5) Uani ? ? C113 .1094(7) .8324(2) .1603(6) .071(5) Uani ? ? C114 -.0101(6) .82864(19) .1749(6) .056(5) Uani ? ? C115 -.0483(6) .83644(19) .2751(6) .052(4) Uani ? ? C116 .0367(6) .84914(18) .3624(5) .050(4) Uani ? ? C121 .2351(5) .91588(16) .4576(5) .040(4) Uani ? ? C122 .1581(6) .9306(2) .5249(6) .061(5) Uani ? ? C123 .1292(8) .9654(2) .5188(8) .088(7) Uani ? ? C124 .1776(7) .98515(19) .4418(9) .081(6) Uani ? ? C125 .2518(7) .9711(2) .3718(7) .075(6) Uani ? ? C126 .2805(6) .93669(19) .3810(6) .058(5) Uani ? ? P2 .64938(14) .91618(4) .88883(14) .0347(9) Uani ? ? C211 .7734(6) .92107(17) 1.0089(5) .044(4) Uani ? ? C212 .7481(6) .9169(2) 1.1178(6) .058(5) Uani ? ? C213 .8395(8) .9223(2) 1.2094(6) .083(6) Uani ? ? C214 .9556(8) .9302(3) 1.1941(8) .093(7) Uani ? ? C215 .9832(7) .9343(3) 1.0874(9) .104(7) Uani ? ? C216 .8927(7) .9294(2) .9957(6) .081(6) Uani ? ? C221 .5990(6) .96037(16) .8629(5) .040(4) Uani ? ? C222 .6539(7) .9875(2) .9271(7) .074(5) Uani ? ? C223 .6146(9) 1.0210(2) .9062(8) .089(7) Uani ? ? C224 .5177(8) 1.02854(18) .8232(7) .072(6) Uani ? ? C225 .4608(6) 1.00194(19) .7616(6) .061(5) Uani ? ? C226 .4992(6) .96838(17) .7820(6) .054(4) Uani ? ? C101 .2703(8) .7906(3) .8618(12) .105(8) Uani ? ? C102 .3623(12) .7981(2) .9531(8) .085(7) Uani ? ? C103 .4616(8) .7774(2) .9463(7) .072(6) Uani ? ? C104 .4381(10) .75682(18) .8575(9) .073(6) Uani ? ? C105 .3235(12) .7646(3) .8042(8) .095(8) Uani ? ? C201 .7116(8) .76942(19) .7385(7) .064(5) Uani ? ? C202 .8211(6) .78261(19) .7060(8) .065(5) Uani ? ? C203 .8046(8) .7815(2) .5880(8) .071(6) Uani ? ? C204 .6873(8) .7674(2) .5475(7) .073(6) Uani ? ? C205 .6310(7) .76050(18) .6422(9) .072(6) Uani ? ? H112 .28145 .84651 .23954 .07800 Uiso ? ? H113 .13517 .82580 .08829 .08900 Uiso ? ? H114 -.07042 .82057 .11320 .07200 Uiso ? ? H115 -.13475 .83298 .28451 .06600 Uiso ? ? H116 .00925 .85495 .43328 .06000 Uiso ? ? H122 .12173 .91586 .57659 .07200 Uiso ? ? H123 .07418 .97509 .56668 .11700 Uiso ? ? H124 .16053 1.00998 .44061 .09800 Uiso ? ? H125 .28090 .98545 .31289 .09600 Uiso ? ? H126 .33661 .92720 .33244 .07900 Uiso ? ? H212 .66607 .91106 1.12848 .07100 Uiso ? ? H213 .81851 .91975 1.28426 .09900 Uiso ? ? H214 1.01872 .93245 1.25881 .10800 Uiso ? ? H215 1.06742 .93904 1.07858 .13200 Uiso ? ? H216 .91202 .93336 .91975 .10400 Uiso ? ? H222 .71802 .98224 .99060 .09300 Uiso ? ? H223 .66301 1.03921 .94787 .10500 Uiso ? ? H224 .48910 1.05226 .81153 .08700 Uiso ? ? H225 .39380 1.00666 .70221 .07500 Uiso ? ? H226 .45521 .95041 .73390 .06900 Uiso ? ? H01a .55121 .94660 .45820 .08600 Uiso ? ? H01b .66661 .92298 .46401 .08600 Uiso ? ? H01c .65971 .95115 .55407 .08600 Uiso ? ? H02a .18762 .88246 .87335 .09800 Uiso ? ? H02b .13996 .90994 .78348 .09800 Uiso ? ? H02c .23522 .91956 .88774 .09800 Uiso ? ? H101 .19068 .80067 .84369 .12200 Uiso ? ? H102 .35736 .81521 1.01327 .10600 Uiso ? ? H103 .54061 .77792 .99893 .08700 Uiso ? ? H104 .49626 .73974 .83678 .09100 Uiso ? ? H105 .28655 .75360 .73537 .12100 Uiso ? ? H201 .69552 .76673 .81474 .08100 Uiso ? ? H202 .89457 .79087 .75569 .08100 Uiso ? ? H203 .86441 .78942 .54180 .09100 Uiso ? ? H204 .65362 .76288 .46868 .09700 Uiso ? ? H205 .54737 .75155 .64109 .09100 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ru1 .0247(3) .0396(3) .0261(3) -.0023(2) .0028(2) -.0003(2) Ru2 .0308(3) .0346(3) .0389(3) .0064(2) .0072(2) -.0014(3) Ru3 .0204(3) .0356(3) .0293(3) -.0015(2) .0020(2) .0018(2) Ru4 .0245(3) .0364(3) .0260(3) -.0008(2) .0029(2) .0012(2) Ni5 .0340(5) .0345(5) .0350(5) -.0042(4) .0039(4) .0081(4) Ru6 .0211(3) .0363(3) .0302(3) -.0045(2) .0024(2) .0020(2) C11 .044(4) .062(5) .058(5) .007(4) .004(4) .000(4) O11 .083(4) .068(4) .099(5) -.009(3) .003(3) -.047(4) C12 .031(4) .078(6) .043(5) -.007(4) -.002(3) .005(4) O12 .074(4) .141(5) .038(3) -.017(4) .019(3) .021(3) C21 .028(4) .056(5) .042(4) .002(3) .004(3) .002(4) O21 .039(3) .078(4) .052(3) -.000(2) .019(2) .005(3) C31 .034(4) .046(4) .048(4) -.004(3) -.003(3) .004(4) O31 .044(3) .088(4) .083(4) -.020(3) .009(3) .025(3) C32 .032(4) .057(5) .043(4) .006(3) .004(3) .007(4) O32 .044(3) .096(4) .048(3) .022(3) -.002(2) .009(3) C41 .036(4) .045(4) .043(4) .001(3) .002(3) -.001(4) O41 .052(3) .079(4) .064(4) .004(3) -.014(3) .024(3) C42 .036(4) .051(4) .032(4) -.003(3) .003(3) -.001(3) O42 .066(3) .088(4) .045(3) .008(3) .024(3) -.004(3) C61 .038(4) .066(5) .035(4) -.012(4) .003(3) .001(4) O61 .030(3) .119(5) .086(4) -.007(3) .020(3) .002(4) C62 .044(4) .052(5) .045(5) -.005(4) .003(3) .004(4) O62 .095(4) .057(4) .074(4) -.030(3) -.005(3) -.013(3) S1 .0257(8) .0330(9) .0360(9) -.0020(7) .0008(7) .0041(7) C01 .055(5) .052(5) .056(5) -.016(4) -.003(4) .026(4) S2 .0242(8) .0430(10) .0345(9) .0022(7) .0018(7) -.0029(8) C02 .035(4) .101(6) .064(5) .020(4) .001(4) -.029(5) C1 .026(3) .026(3) .034(4) .004(3) .007(3) .001(3) C2 .022(3) .025(3) .034(4) .007(3) .003(3) .010(3) P1 .0271(9) .0390(10) .0334(10) -.0034(8) .0019(7) .0023(8) C111 .027(3) .052(4) .027(4) -.004(3) -.004(3) -.001(3) C112 .037(4) .109(7) .040(5) -.007(4) -.002(4) -.002(5) C113 .057(5) .120(7) .034(5) -.007(5) -.003(4) -.014(5) C114 .046(5) .069(5) .046(5) -.000(4) -.013(4) -.000(4) C115 .028(4) .079(5) .047(5) -.012(4) -.003(3) .005(4) C116 .035(4) .077(5) .035(4) .002(4) -.003(3) -.001(4) C121 .025(3) .046(4) .044(4) -.003(3) -.008(3) .007(3) C122 .057(5) .067(5) .061(5) .016(4) .018(4) .020(4) C123 .078(6) .072(6) .118(8) .025(5) .025(6) .012(6) C124 .062(6) .040(5) .138(9) .006(4) .006(6) .008(5) C125 .056(5) .057(6) .114(8) -.001(4) .016(5) .027(5) C126 .038(4) .057(5) .081(6) -.002(4) .012(4) .022(4) P2 .0292(9) .0419(10) .0323(10) -.0047(8) .0027(8) -.0027(8) C211 .036(4) .056(4) .037(4) -.004(3) -.005(3) -.008(4) C212 .045(5) .082(6) .043(5) .001(4) -.004(4) -.016(4) C213 .086(7) .111(8) .043(5) -.011(6) -.016(5) -.003(5) C214 .073(7) .124(8) .067(6) -.021(6) -.035(6) -.009(6) C215 .046(5) .169(10) .090(8) -.026(6) -.013(5) -.023(8) C216 .053(5) .138(8) .052(5) -.040(5) .007(4) -.023(5) C221 .044(4) .038(4) .039(4) -.005(3) .010(3) -.001(3) C222 .093(7) .053(5) .068(6) -.011(5) -.011(5) -.008(5) C223 .124(8) .048(5) .086(7) -.011(6) -.008(6) -.013(5) C224 .101(7) .035(5) .085(7) .008(5) .026(6) -.002(5) C225 .055(5) .045(5) .081(6) .012(4) .006(4) .005(4) C226 .051(5) .045(4) .064(5) .002(4) .001(4) -.007(4) C101 .044(6) .094(8) .178(13) .002(6) .026(7) .102(9) C102 .130(9) .042(5) .101(8) .001(6) .078(7) .022(5) C103 .075(6) .071(6) .065(6) -.017(5) -.002(5) .032(5) C104 .115(8) .030(4) .088(7) -.003(5) .055(6) .007(5) C105 .111(9) .098(8) .065(7) -.069(7) -.025(6) .034(6) C201 .071(6) .048(5) .075(6) .029(4) .017(5) .019(4) C202 .039(5) .060(5) .095(7) .021(4) .003(5) .014(5) C203 .066(6) .064(6) .088(7) .037(5) .031(5) .001(5) C204 .083(7) .057(5) .076(7) .030(5) .005(5) -.028(5) C205 .064(6) .037(5) .116(8) .007(4) .018(6) -.003(5) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls__F____sigma_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment noref #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack ? #ActaC _refine_ls_number_reflns 8219 #ActaC _refine_ls_number_parameters 595 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .055 #ActaC _refine_ls_R_factor_gt .051 #ActaC _refine_ls_wR_factor_all .035 #ActaC _refine_ls_wR_factor_ref .035 #ActaC _refine_ls_goodness_of_fit_all 2.102 #ActaC _refine_ls_goodness_of_fit_ref 2.291 #ActaC _refine_ls_shift/su_max .043 #ActaC _refine_ls_shift/esd_mean .002 #ActaC _refine_diff_density_min -.96 #ActaC _refine_diff_density_max .951 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ru1 Ru2 2.8379(7) . . ? Ru1 Ru6 2.9455(7) . . ? Ru1 C11 1.864(7) . . ? Ru1 C12 1.855(7) . . ? Ru1 S1 2.4593(15) . . ? Ru1 C1 2.199(6) . . ? Ru1 P1 2.3026(16) . . ? Ru2 Ru3 2.8481(7) . . ? Ru2 C21 1.853(7) . . ? Ru2 C1 2.170(5) . . ? Ru2 C2 2.173(6) . . ? Ru2 C201 2.238(7) . . ? Ru2 C202 2.246(7) . . ? Ru2 C203 2.207(9) . . ? Ru2 C204 2.224(8) . . ? Ru2 C205 2.217(7) . . ? Ru3 Ru4 2.9416(7) . . ? Ru3 C21 2.693(6) . . ? Ru3 C31 1.858(7) . . ? Ru3 C32 1.866(6) . . ? Ru3 S1 2.4751(14) . . ? Ru3 C2 2.184(5) . . ? Ru3 P2 2.3117(18) . . ? Ru4 Ni5 2.6590(9) . . ? Ru4 C41 1.875(6) . . ? Ru4 C42 1.857(6) . . ? Ru4 S2 2.4693(14) . . ? Ru4 C2 2.166(6) . . ? Ru4 P2 2.3135(17) . . ? Ni5 Ru6 2.6443(9) . . ? Ni5 C1 2.017(6) . . ? Ni5 C2 2.030(5) . . ? Ni5 C101 2.104(11) . . ? Ni5 C102 2.090(11) . . ? Ni5 C103 2.162(9) . . ? Ni5 C104 2.232(8) . . ? Ni5 C105 2.154(12) . . ? Ru6 C61 1.864(7) . . ? Ru6 C62 1.856(7) . . ? Ru6 S2 2.4608(16) . . ? Ru6 C1 2.163(5) . . ? Ru6 P1 2.2951(17) . . ? C11 O11 1.137(9) . . ? C12 O12 1.142(9) . . ? C21 O21 1.174(8) . . ? C31 O31 1.145(8) . . ? C32 O32 1.135(7) . . ? C41 O41 1.135(8) . . ? C42 O42 1.152(8) . . ? C61 O61 1.145(8) . . ? C62 O62 1.142(9) . . ? S1 C01 1.807(7) . . ? C01 H01a .958(6) . . ? C01 H01b .963(7) . . ? C01 H01c .956(6) . . ? S2 C02 1.816(7) . . ? C02 H02a .940(8) . . ? C02 H02b .962(6) . . ? C02 H02c .954(7) . . ? C1 C2 1.328(7) . . ? P1 C111 1.819(6) . . ? P1 C121 1.821(6) . . ? C111 C112 1.382(9) . . ? C111 C116 1.392(9) . . ? C112 C113 1.387(9) . . ? C112 H112 .955(7) . . ? C113 C114 1.349(10) . . ? C113 H113 .982(7) . . ? C114 C115 1.364(10) . . ? C114 H114 .966(6) . . ? C115 C116 1.382(9) . . ? C115 H115 .976(6) . . ? C116 H116 .970(7) . . ? C121 C122 1.373(10) . . ? C121 C126 1.371(10) . . ? C122 C123 1.388(12) . . ? C122 H122 .971(8) . . ? C123 C124 1.367(14) . . ? C123 H123 .968(10) . . ? C124 C125 1.364(13) . . ? C124 H124 .983(7) . . ? C125 C126 1.375(11) . . ? C125 H125 .989(9) . . ? C126 H126 .979(7) . . ? P2 C211 1.833(6) . . ? P2 C221 1.816(6) . . ? C211 C212 1.385(10) . . ? C211 C216 1.374(10) . . ? C212 C213 1.386(10) . . ? C212 H212 .950(7) . . ? C213 C214 1.342(13) . . ? C213 H213 .965(8) . . ? C214 C215 1.368(14) . . ? C214 H214 .963(8) . . ? C215 C216 1.378(11) . . ? C215 H215 .958(8) . . ? C216 H216 .977(8) . . ? C221 C222 1.388(10) . . ? C221 C226 1.382(9) . . ? C222 C223 1.380(11) . . ? C222 H222 .977(7) . . ? C223 C224 1.372(12) . . ? C223 H223 .976(8) . . ? C224 C225 1.365(10) . . ? C224 H224 .977(7) . . ? C225 C226 1.381(10) . . ? C225 H225 .959(7) . . ? C226 H226 .985(7) . . ? C101 C102 1.402(15) . . ? C101 C105 1.400(17) . . ? C101 H101 .947(9) . . ? C102 C103 1.361(14) . . ? C102 H102 .989(9) . . ? C103 C104 1.328(13) . . ? C103 H103 .989(8) . . ? C104 C105 1.350(15) . . ? C104 H104 .976(10) . . ? C105 H105 .963(10) . . ? C201 C202 1.408(12) . . ? C201 C205 1.388(12) . . ? C201 H201 .963(9) . . ? C202 C203 1.402(13) . . ? C202 H202 .978(7) . . ? C203 C204 1.410(12) . . ? C203 H203 .967(9) . . ? C204 C205 1.395(14) . . ? C204 H204 .978(8) . . ? C205 H205 .975(8) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ru1 Ru3 3.8331(7) . . ? Ru1 Ru4 4.8690(8) . . ? Ru1 Ni5 4.1643(10) . . ? Ru1 O11 2.999(5) . . ? Ru1 O12 2.997(5) . . ? Ru1 C21 2.764(6) . . ? Ru1 O21 3.457(4) . . ? Ru1 C62 3.440(7) . . ? Ru1 C01 3.544(7) . . ? Ru1 S2 4.0405(17) . . ? Ru1 C2 3.154(5) . . ? Ru1 C111 3.571(5) . . ? Ru1 C112 3.885(6) . . ? Ru1 C121 3.581(6) . . ? Ru1 H112 3.4058(5) . . ? Ru1 H126 3.6873(5) . . ? Ru1 H01b 3.5281(5) . . ? Ru2 Ru4 4.2841(8) . . ? Ru2 Ni5 3.5052(10) . . ? Ru2 Ru6 4.2769(8) . . ? Ru2 C11 3.303(7) . . ? Ru2 O11 3.995(5) . . ? Ru2 C12 3.934(7) . . ? Ru2 O21 2.994(5) . . ? Ru2 C32 3.271(6) . . ? Ru2 O32 3.955(4) . . ? Ru2 S1 3.6467(16) . . ? Ru2 S2 4.9809(16) . . ? Ru2 P1 4.9103(16) . . ? Ru2 P2 4.9343(18) . . ? Ru2 H201 2.8840(5) . . ? Ru2 H202 2.9026(5) . . ? Ru2 H203 2.8253(6) . . ? Ru2 H204 2.8867(5) . . ? Ru2 H205 2.8332(5) . . ? Ru3 Ni5 4.1666(9) . . ? Ru3 Ru6 4.8288(7) . . ? Ru3 O21 3.408(5) . . ? Ru3 O31 3.004(5) . . ? Ru3 O32 3.001(4) . . ? Ru3 C41 3.517(7) . . ? Ru3 O61 3.889(5) . 1_655 ? Ru3 C01 3.534(6) . . ? Ru3 S2 4.0041(15) . . ? Ru3 C1 3.137(5) . . ? Ru3 C211 3.488(6) . . ? Ru3 C216 3.863(8) . . ? Ru3 C221 3.615(6) . . ? Ru3 H216 3.5026(5) . . ? Ru3 H01c 3.5472(5) . . ? Ru4 Ru6 3.8737(7) . . ? Ru4 C32 3.569(6) . . ? Ru4 O41 3.008(5) . . ? Ru4 O42 3.009(5) . . ? Ru4 S1 3.8792(17) . . ? Ru4 C02 3.479(6) . . ? Ru4 C1 3.138(6) . . ? Ru4 C211 3.548(6) . . ? Ru4 C212 3.858(7) . . ? Ru4 C221 3.636(6) . . ? Ru4 C102 3.396(10) . . ? Ru4 C103 3.743(10) . . ? Ru4 H212 3.4170(5) . . ? Ru4 H226 3.6476(6) . . ? Ru4 H02a 3.5443(6) . . ? Ru4 H02c 3.5570(5) . . ? Ru4 H102 3.2088(5) . . ? Ni5 C41 3.270(6) . . ? Ni5 C62 3.314(6) . . ? Ni5 S2 3.2899(17) . . ? Ni5 H101 2.7215(8) . . ? Ni5 H102 2.7363(8) . . ? Ni5 H103 2.8132(8) . . ? Ni5 H104 2.9150(8) . . ? Ni5 H105 2.7835(8) . . ? Ru6 C11 3.582(8) . . ? Ru6 O61 3.008(5) . . ? Ru6 O62 2.997(5) . . ? Ru6 S1 3.8280(16) . . ? Ru6 C02 3.494(8) . . ? Ru6 C2 3.133(5) . . ? Ru6 C111 3.514(5) . . ? Ru6 C116 3.915(6) . . ? Ru6 C121 3.573(6) . . ? Ru6 C122 3.861(7) . . ? Ru6 C101 3.382(14) . . ? Ru6 C105 3.615(11) . . ? Ru6 H116 3.5766(5) . . ? Ru6 H122 3.3776(5) . . ? Ru6 H02a 3.5366(5) . . ? Ru6 H02b 3.6474(5) . . ? Ru6 H101 3.2393(5) . . ? Ru6 H105 3.6325(6) . . ? C11 C12 2.627(10) . . ? C11 P1 3.103(8) . . ? O11 P1 3.995(6) . . ? C12 C21 2.972(8) . . ? C12 O21 2.995(7) . . ? C12 S1 3.084(7) . . ? C12 P1 3.251(7) . . ? O12 S1 3.878(5) . . ? O12 H212 2.620(5) . 1_554 ? C21 C31 2.985(9) . . ? C21 S1 3.012(6) . . ? C21 C203 2.817(10) . . ? O21 S1 3.477(5) . . ? O21 H116 2.644(4) . 1_655 ? O21 H01b 2.629(5) . . ? C31 C32 2.641(9) . . ? C31 S1 3.105(6) . . ? C31 P2 3.170(7) . . ? O31 S1 3.903(5) . . ? O31 P2 4.050(5) . . ? C32 P2 3.038(7) . . ? O32 P2 3.892(5) . . ? O32 H114 2.695(5) . 1_656 ? C41 C42 2.639(9) . . ? C41 C2 2.966(8) . . ? C41 P2 3.018(7) . . ? O41 P2 3.905(5) . . ? O41 H114 2.642(4) . 1_656 ? O41 H103 2.680(5) . . ? C42 S2 3.055(6) . . ? C42 C02 2.992(8) . . ? C42 P2 3.272(7) . . ? O42 S2 3.859(5) . . ? C61 C62 2.622(10) . . ? C61 S2 3.060(6) . . ? C61 P1 3.247(7) . . ? O61 S2 3.880(5) . . ? C62 C1 2.971(8) . . ? C62 P1 2.973(7) . . ? O62 P1 3.821(5) . . ? S1 S2 3.205(2) . . ? S1 C1 3.024(6) . . ? S1 C2 3.036(6) . . ? S1 P1 3.406(2) . . ? S1 C121 3.541(6) . . ? S1 C126 3.768(7) . . ? S1 P2 3.570(2) . . ? S1 C221 3.855(6) . . ? S1 C226 3.432(7) . . ? S1 H226 2.7145(16) . . ? S1 H01a 2.3430(15) . . ? S1 H01b 2.3437(16) . . ? S1 H01c 2.3248(15) . . ? S2 C1 3.092(6) . . ? S2 C2 3.090(5) . . ? S2 P1 3.563(2) . . ? S2 C121 3.722(6) . . ? S2 C122 3.498(7) . . ? S2 P2 3.648(2) . . ? S2 C221 3.959(6) . . ? S2 C226 3.437(7) . . ? S2 H122 3.0979(14) . . ? S2 H226 2.6378(15) . . ? S2 H02a 2.3333(16) . . ? S2 H02b 2.3328(15) . . ? S2 H02c 2.3152(16) . . ? C1 P1 3.359(5) . . ? C2 P2 3.383(5) . . ? P1 C112 2.810(7) . . ? P1 C116 2.787(6) . . ? P1 C122 2.787(8) . . ? P1 C126 2.793(8) . . ? P1 H112 2.8945(17) . . ? P1 H116 2.8765(15) . . ? P1 H122 2.8586(17) . . ? P1 H126 2.8966(17) . . ? C111 C113 2.404(9) . . ? C111 C114 2.765(8) . . ? C111 C115 2.413(8) . . ? C111 C121 2.813(8) . . ? C111 H112 2.021(6) . . ? C111 H116 2.055(6) . . ? C112 C114 2.371(9) . . ? C112 C115 2.752(9) . . ? C112 C116 2.378(10) . . ? C112 H113 2.064(7) . . ? C113 C115 2.364(10) . . ? C113 C116 2.740(10) . . ? C113 H112 2.048(7) . . ? C113 H114 2.012(7) . . ? C114 C116 2.370(9) . . ? C114 H113 2.024(7) . . ? C114 H115 2.035(7) . . ? C115 H114 2.018(7) . . ? C115 H116 2.040(7) . . ? C116 H115 2.060(6) . . ? C121 C123 2.414(11) . . ? C121 C124 2.765(10) . . ? C121 C125 2.400(10) . . ? C121 H122 2.023(6) . . ? C121 H126 2.043(6) . . ? C122 C124 2.367(11) . . ? C122 C125 2.731(12) . . ? C122 C126 2.346(11) . . ? C122 H123 2.055(8) . . ? C123 C125 2.377(13) . . ? C123 C126 2.741(12) . . ? C123 H122 2.051(9) . . ? C123 H124 2.025(9) . . ? C124 C126 2.363(11) . . ? C124 H123 2.043(10) . . ? C124 H125 2.046(10) . . ? C125 H124 2.049(8) . . ? C125 H126 2.031(8) . . ? C126 H125 2.064(7) . . ? P2 C212 2.798(7) . . ? P2 C216 2.818(7) . . ? P2 C222 2.810(8) . . ? P2 C226 2.796(7) . . ? P2 H212 2.8615(16) . . ? P2 H216 2.9112(16) . . ? P2 H222 2.8935(16) . . ? P2 H226 2.9222(15) . . ? C211 C213 2.408(10) . . ? C211 C214 2.774(10) . . ? C211 C215 2.398(10) . . ? C211 C221 2.833(8) . . ? C211 C222 2.992(10) . . ? C211 H212 2.021(7) . . ? C211 H216 2.035(7) . . ? C211 H222 2.455(6) . . ? C212 C214 2.368(11) . . ? C212 C215 2.729(11) . . ? C212 C216 2.359(11) . . ? C212 H213 2.033(7) . . ? C213 C215 2.346(13) . . ? C213 C216 2.727(11) . . ? C213 H212 2.041(8) . . ? C213 H214 1.996(9) . . ? C214 C216 2.377(12) . . ? C214 H213 2.013(10) . . ? C214 H215 2.008(10) . . ? C215 H214 2.037(10) . . ? C215 H216 2.046(10) . . ? C216 H215 2.048(7) . . ? C221 C223 2.412(10) . . ? C221 C224 2.812(10) . . ? C221 C225 2.412(9) . . ? C221 H222 2.040(6) . . ? C221 H226 2.070(6) . . ? C222 C224 2.398(11) . . ? C222 C225 2.729(10) . . ? C222 C226 2.357(10) . . ? C222 H223 2.025(8) . . ? C223 C225 2.346(11) . . ? C223 C226 2.724(11) . . ? C223 H222 2.055(8) . . ? C223 H224 2.045(9) . . ? C224 C226 2.392(10) . . ? C224 H223 2.053(8) . . ? C224 H225 2.018(8) . . ? C225 H224 2.055(7) . . ? C225 H226 2.030(7) . . ? C226 H225 2.031(7) . . ? C101 C103 2.240(12) . . ? C101 C104 2.260(14) . . ? C101 H102 2.146(13) . . ? C101 H105 2.118(13) . . ? C102 C104 2.204(14) . . ? C102 C105 2.201(14) . . ? C102 H101 2.123(11) . . ? C102 H103 2.093(12) . . ? C103 C105 2.159(13) . . ? C103 H102 2.090(9) . . ? C103 H104 2.041(9) . . ? C104 H103 2.058(10) . . ? C104 H105 2.043(10) . . ? C105 H101 2.121(12) . . ? C105 H104 2.101(12) . . ? C201 C203 2.249(13) . . ? C201 C204 2.269(12) . . ? C201 H202 2.145(8) . . ? C201 H205 2.106(8) . . ? C202 C204 2.296(11) . . ? C202 C205 2.270(10) . . ? C202 H201 2.120(9) . . ? C202 H203 2.111(9) . . ? C203 C205 2.245(12) . . ? C203 H202 2.135(9) . . ? C203 H204 2.141(8) . . ? C204 H203 2.124(9) . . ? C204 H205 2.117(9) . . ? C205 H201 2.100(10) . . ? C205 H204 2.135(11) . . ? H112 H113 2.37177(13) . . ? H113 H114 2.3153(2) . . ? H114 H115 2.31996(16) . . ? H115 H116 2.35543(13) . . ? H122 H123 2.3591(2) . . ? H123 H124 2.33254(13) . . ? H124 H125 2.36286(13) . . ? H125 H126 2.3470(2) . . ? H212 H213 2.33395(14) . . ? H213 H214 2.3035(2) . . ? H214 H215 2.31709(18) . . ? H215 H216 2.36476(14) . . ? H222 H223 2.3313(2) . . ? H223 H224 2.36810(14) . . ? H224 H225 2.35306(15) . . ? H225 H226 2.3017(2) . . ? H01a H01b 1.55127(11) . . ? H01a H01c 1.53290(9) . . ? H01b H01c 1.54824(10) . . ? H02a H02b 1.55152(10) . . ? H02a H02c 1.53372(14) . . ? H02b H02c 1.54838(9) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC Ru2 Ru1 Ru6 95.36(2) . . . ? Ru2 Ru1 C11 86.7(2) . . . ? Ru2 Ru1 C12 112.21(19) . . . ? Ru2 Ru1 S1 86.70(4) . . . ? Ru2 Ru1 C1 49.05(14) . . . ? Ru2 Ru1 P1 145.38(5) . . . ? Ru6 Ru1 C11 93.6(2) . . . ? Ru6 Ru1 C12 152.4(2) . . . ? Ru6 Ru1 S1 89.72(4) . . . ? Ru6 Ru1 C1 47.01(14) . . . ? Ru6 Ru1 P1 50.05(4) . . . ? C11 Ru1 C12 89.9(3) . . . ? C11 Ru1 S1 172.8(2) . . . ? C11 Ru1 C1 96.9(3) . . . ? C11 Ru1 P1 95.7(2) . . . ? C12 Ru1 S1 90.1(2) . . . ? C12 Ru1 C1 159.2(2) . . . ? C12 Ru1 P1 102.3(2) . . . ? S1 Ru1 C1 80.75(14) . . . ? S1 Ru1 P1 91.27(5) . . . ? C1 Ru1 P1 96.51(15) . . . ? Ru1 Ru2 Ru3 84.773(19) . . . ? Ru1 Ru2 C21 68.55(17) . . . ? Ru1 Ru2 C1 49.94(15) . . . ? Ru1 Ru2 C2 76.76(13) . . . ? Ru1 Ru2 C201 145.5(2) . . . ? Ru1 Ru2 C202 164.5(2) . . . ? Ru1 Ru2 C203 127.9(2) . . . ? Ru1 Ru2 C204 104.5(2) . . . ? Ru1 Ru2 C205 113.1(2) . . . ? Ru3 Ru2 C21 66.0(2) . . . ? Ru3 Ru2 C1 76.04(14) . . . ? Ru3 Ru2 C2 49.35(13) . . . ? Ru3 Ru2 C201 117.3(2) . . . ? Ru3 Ru2 C202 107.0(2) . . . ? Ru3 Ru2 C203 127.5(2) . . . ? Ru3 Ru2 C204 164.4(2) . . . ? Ru3 Ru2 C205 150.0(3) . . . ? C21 Ru2 C1 109.2(2) . . . ? C21 Ru2 C2 108.0(2) . . . ? C21 Ru2 C201 143.0(3) . . . ? C21 Ru2 C202 106.5(3) . . . ? C21 Ru2 C203 87.4(3) . . . ? C21 Ru2 C204 105.3(3) . . . ? C21 Ru2 C205 142.0(3) . . . ? C1 Ru2 C2 35.62(19) . . . ? C1 Ru2 C201 107.1(3) . . . ? C1 Ru2 C202 141.7(3) . . . ? C1 Ru2 C203 156.1(2) . . . ? C1 Ru2 C204 119.6(3) . . . ? C1 Ru2 C205 96.7(3) . . . ? C2 Ru2 C201 97.3(3) . . . ? C2 Ru2 C202 118.5(3) . . . ? C2 Ru2 C203 155.1(3) . . . ? C2 Ru2 C204 144.4(3) . . . ? C2 Ru2 C205 109.3(3) . . . ? C201 Ru2 C202 36.6(3) . . . ? C201 Ru2 C203 60.8(3) . . . ? C201 Ru2 C204 61.1(3) . . . ? C201 Ru2 C205 36.3(3) . . . ? C202 Ru2 C203 36.7(3) . . . ? C202 Ru2 C204 61.8(3) . . . ? C202 Ru2 C205 61.2(3) . . . ? C203 Ru2 C204 37.1(3) . . . ? C203 Ru2 C205 61.0(3) . . . ? C204 Ru2 C205 36.6(4) . . . ? Ru2 Ru3 Ru4 95.44(2) . . . ? Ru2 Ru3 C21 38.96(14) . . . ? Ru2 Ru3 C31 115.7(2) . . . ? Ru2 Ru3 C32 85.2(2) . . . ? Ru2 Ru3 S1 86.18(4) . . . ? Ru2 Ru3 C2 49.00(15) . . . ? Ru2 Ru3 P2 145.81(5) . . . ? Ru4 Ru3 C21 129.89(13) . . . ? Ru4 Ru3 C31 148.8(2) . . . ? Ru4 Ru3 C32 93.2(2) . . . ? Ru4 Ru3 S1 91.06(4) . . . ? Ru4 Ru3 C2 47.20(15) . . . ? Ru4 Ru3 P2 50.53(4) . . . ? C21 Ru3 C31 79.7(2) . . . ? C21 Ru3 C32 99.9(2) . . . ? C21 Ru3 S1 71.14(13) . . . ? C21 Ru3 C2 83.3(2) . . . ? C21 Ru3 P2 167.30(13) . . . ? C31 Ru3 C32 90.3(3) . . . ? C31 Ru3 S1 90.36(19) . . . ? C31 Ru3 C2 162.6(2) . . . ? C31 Ru3 P2 98.4(2) . . . ? C32 Ru3 S1 170.7(2) . . . ? C32 Ru3 C2 95.8(2) . . . ? C32 Ru3 P2 92.7(2) . . . ? S1 Ru3 C2 81.06(14) . . . ? S1 Ru3 P2 96.40(5) . . . ? C2 Ru3 P2 97.57(15) . . . ? Ru3 Ru4 Ni5 96.01(3) . . . ? Ru3 Ru4 C41 91.0(2) . . . ? Ru3 Ru4 C42 153.3(2) . . . ? Ru3 Ru4 S2 95.06(4) . . . ? Ru3 Ru4 C2 47.71(14) . . . ? Ru3 Ru4 P2 50.48(4) . . . ? Ni5 Ru4 C41 90.6(2) . . . ? Ni5 Ru4 C42 110.69(19) . . . ? Ni5 Ru4 S2 79.72(4) . . . ? Ni5 Ru4 C2 48.43(14) . . . ? Ni5 Ru4 P2 146.44(5) . . . ? C41 Ru4 C42 90.0(3) . . . ? C41 Ru4 S2 169.0(2) . . . ? C41 Ru4 C2 94.1(2) . . . ? C41 Ru4 P2 91.6(2) . . . ? C42 Ru4 S2 88.67(18) . . . ? C42 Ru4 C2 158.7(2) . . . ? C42 Ru4 P2 102.8(2) . . . ? S2 Ru4 C2 83.33(13) . . . ? S2 Ru4 P2 99.36(6) . . . ? C2 Ru4 P2 98.02(15) . . . ? Ru4 Ni5 Ru6 93.85(3) . . . ? Ru4 Ni5 C1 83.07(15) . . . ? Ru4 Ni5 C2 52.99(15) . . . ? Ru4 Ni5 C101 117.1(4) . . . ? Ru4 Ni5 C102 90.5(2) . . . ? Ru4 Ni5 C103 101.4(2) . . . ? Ru4 Ni5 C104 135.0(3) . . . ? Ru4 Ni5 C105 152.7(3) . . . ? Ru6 Ni5 C1 53.25(15) . . . ? Ru6 Ni5 C2 83.07(14) . . . ? Ru6 Ni5 C101 90.1(3) . . . ? Ru6 Ni5 C102 121.7(3) . . . ? Ru6 Ni5 C103 153.2(2) . . . ? Ru6 Ni5 C104 130.3(3) . . . ? Ru6 Ni5 C105 97.2(3) . . . ? C1 Ni5 C2 38.3(2) . . . ? C1 Ni5 C101 140.6(4) . . . ? C1 Ni5 C102 171.3(3) . . . ? C1 Ni5 C103 150.0(3) . . . ? C1 Ni5 C104 127.5(3) . . . ? C1 Ni5 C105 123.3(3) . . . ? C2 Ni5 C101 167.2(3) . . . ? C2 Ni5 C102 139.0(3) . . . ? C2 Ni5 C103 123.7(3) . . . ? C2 Ni5 C104 129.6(3) . . . ? C2 Ni5 C105 153.3(3) . . . ? C101 Ni5 C102 39.1(5) . . . ? C101 Ni5 C103 63.3(4) . . . ? C101 Ni5 C104 62.8(4) . . . ? C101 Ni5 C105 38.4(5) . . . ? C102 Ni5 C103 37.3(4) . . . ? C102 Ni5 C104 61.2(4) . . . ? C102 Ni5 C105 62.5(4) . . . ? C103 Ni5 C104 35.1(4) . . . ? C103 Ni5 C105 60.0(3) . . . ? C104 Ni5 C105 35.8(4) . . . ? Ru1 Ru6 Ni5 96.16(2) . . . ? Ru1 Ru6 C61 152.33(19) . . . ? Ru1 Ru6 C62 88.5(2) . . . ? Ru1 Ru6 S2 96.31(4) . . . ? Ru1 Ru6 C1 48.04(15) . . . ? Ru1 Ru6 P1 50.27(4) . . . ? Ni5 Ru6 C61 111.51(19) . . . ? Ni5 Ru6 C62 93.2(2) . . . ? Ni5 Ru6 S2 80.16(4) . . . ? Ni5 Ru6 C1 48.35(15) . . . ? Ni5 Ru6 P1 146.08(5) . . . ? C61 Ru6 C62 89.6(3) . . . ? C61 Ru6 S2 89.0(2) . . . ? C61 Ru6 C1 159.5(2) . . . ? C61 Ru6 P1 102.2(2) . . . ? C62 Ru6 S2 172.2(2) . . . ? C62 Ru6 C1 95.0(2) . . . ? C62 Ru6 P1 90.9(2) . . . ? S2 Ru6 C1 83.68(15) . . . ? S2 Ru6 P1 96.98(6) . . . ? C1 Ru6 P1 97.75(16) . . . ? Ru1 C11 O11 175.6(7) . . . ? Ru1 C12 O12 178.4(5) . . . ? Ru2 C21 Ru3 75.1(2) . . . ? Ru2 C21 O21 162.3(6) . . . ? Ru3 C21 O21 118.2(4) . . . ? Ru3 C31 O31 179.8(6) . . . ? Ru3 C32 O32 177.4(6) . . . ? Ru4 C41 O41 174.5(6) . . . ? Ru4 C42 O42 178.0(6) . . . ? Ru6 C61 O61 177.6(6) . . . ? Ru6 C62 O62 178.0(6) . . . ? Ru1 S1 Ru3 101.94(5) . . . ? Ru1 S1 C01 111.4(2) . . . ? Ru3 S1 C01 110.3(2) . . . ? S1 C01 H01a 112.1(5) . . . ? S1 C01 H01b 112.0(5) . . . ? S1 C01 H01c 110.8(5) . . . ? H01a C01 H01b 107.7(6) . . . ? H01a C01 H01c 106.4(6) . . . ? H01b C01 H01c 107.6(6) . . . ? Ru4 S2 Ru6 103.58(6) . . . ? Ru4 S2 C02 107.6(2) . . . ? Ru6 S2 C02 108.7(2) . . . ? S2 C02 H02a 111.7(6) . . . ? S2 C02 H02b 110.4(6) . . . ? S2 C02 H02c 109.4(5) . . . ? H02a C02 H02b 109.3(6) . . . ? H02a C02 H02c 108.1(7) . . . ? H02b C02 H02c 107.8(7) . . . ? Ru1 C1 Ru2 81.0(2) . . . ? Ru1 C1 Ni5 162.0(3) . . . ? Ru1 C1 Ru6 84.95(18) . . . ? Ru1 C1 C2 125.0(4) . . . ? Ru2 C1 Ni5 113.6(2) . . . ? Ru2 C1 Ru6 161.5(3) . . . ? Ru2 C1 C2 72.3(3) . . . ? Ni5 C1 Ru6 78.4(2) . . . ? Ni5 C1 C2 71.4(3) . . . ? Ru6 C1 C2 126.0(4) . . . ? Ru2 C2 Ru3 81.6(2) . . . ? Ru2 C2 Ru4 161.7(3) . . . ? Ru2 C2 Ni5 113.0(2) . . . ? Ru2 C2 C1 72.1(3) . . . ? Ru3 C2 Ru4 85.09(18) . . . ? Ru3 C2 Ni5 162.9(3) . . . ? Ru3 C2 C1 124.7(4) . . . ? Ru4 C2 Ni5 78.6(2) . . . ? Ru4 C2 C1 126.1(4) . . . ? Ni5 C2 C1 70.3(3) . . . ? Ru1 P1 Ru6 79.68(5) . . . ? Ru1 P1 C111 119.6(2) . . . ? Ru1 P1 C121 120.1(2) . . . ? Ru6 P1 C111 116.8(2) . . . ? Ru6 P1 C121 120.1(2) . . . ? C111 P1 C121 101.2(3) . . . ? P1 C111 C112 122.1(4) . . . ? P1 C111 C116 119.8(5) . . . ? C112 C111 C116 118.0(5) . . . ? C111 C112 C113 120.5(6) . . . ? C111 C112 H112 118.6(6) . . . ? C113 C112 H112 120.8(7) . . . ? C112 C113 C114 120.1(7) . . . ? C112 C113 H113 120.2(7) . . . ? C114 C113 H113 119.7(7) . . . ? C113 C114 C115 121.2(6) . . . ? C113 C114 H114 119.8(7) . . . ? C115 C114 H114 119.0(7) . . . ? C114 C115 C116 119.3(6) . . . ? C114 C115 H115 119.9(6) . . . ? C116 C115 H115 120.8(7) . . . ? C111 C116 C115 120.9(6) . . . ? C111 C116 H116 119.9(6) . . . ? C115 C116 H116 119.2(6) . . . ? P1 C121 C122 120.9(5) . . . ? P1 C121 C126 121.5(5) . . . ? C122 C121 C126 117.5(6) . . . ? C121 C122 C123 121.9(7) . . . ? C121 C122 H122 118.3(7) . . . ? C123 C122 H122 119.7(8) . . . ? C122 C123 C124 118.4(8) . . . ? C122 C123 H123 120.4(9) . . . ? C124 C123 H123 121.2(9) . . . ? C123 C124 C125 121.0(7) . . . ? C123 C124 H124 118.1(9) . . . ? C125 C124 H124 120.8(9) . . . ? C124 C125 C126 119.3(8) . . . ? C124 C125 H125 119.9(8) . . . ? C126 C125 H125 120.8(8) . . . ? C121 C126 C125 121.8(7) . . . ? C121 C126 H126 119.9(7) . . . ? C125 C126 H126 118.3(7) . . . ? Ru3 P2 Ru4 78.99(5) . . . ? Ru3 P2 C211 114.1(2) . . . ? Ru3 P2 C221 121.8(2) . . . ? Ru4 P2 C211 117.2(2) . . . ? Ru4 P2 C221 122.9(2) . . . ? C211 P2 C221 101.9(3) . . . ? P2 C211 C212 120.1(5) . . . ? P2 C211 C216 122.3(5) . . . ? C212 C211 C216 117.5(6) . . . ? C211 C212 C213 120.7(7) . . . ? C211 C212 H212 118.6(6) . . . ? C213 C212 H212 120.7(7) . . . ? C212 C213 C214 120.5(8) . . . ? C212 C213 H213 118.7(8) . . . ? C214 C213 H213 120.7(8) . . . ? C213 C214 C215 120.0(8) . . . ? C213 C214 H214 119.1(9) . . . ? C215 C214 H214 120.9(9) . . . ? C214 C215 C216 120.0(8) . . . ? C214 C215 H215 118.4(9) . . . ? C216 C215 H215 121.5(10) . . . ? C211 C216 C215 121.2(7) . . . ? C211 C216 H216 119.0(7) . . . ? C215 C216 H216 119.7(8) . . . ? P2 C221 C222 122.0(5) . . . ? P2 C221 C226 121.3(5) . . . ? C222 C221 C226 116.6(6) . . . ? C221 C222 C223 121.3(7) . . . ? C221 C222 H222 118.2(7) . . . ? C223 C222 H222 120.4(8) . . . ? C222 C223 C224 121.3(8) . . . ? C222 C223 H223 117.5(8) . . . ? C224 C223 H223 121.0(8) . . . ? C223 C224 C225 118.0(7) . . . ? C223 C224 H224 120.1(8) . . . ? C225 C224 H224 121.8(8) . . . ? C224 C225 C226 121.2(7) . . . ? C224 C225 H225 119.5(7) . . . ? C226 C225 H225 119.3(7) . . . ? C221 C226 C225 121.6(6) . . . ? C221 C226 H226 121.1(6) . . . ? C225 C226 H226 117.2(6) . . . ? Ni5 C101 C102 69.9(6) . . . ? Ni5 C101 C105 72.8(7) . . . ? Ni5 C101 H101 121.5(10) . . . ? C102 C101 C105 103.5(8) . . . ? C102 C101 H101 128.3(13) . . . ? C105 C101 H101 128.2(12) . . . ? Ni5 C102 C101 71.0(7) . . . ? Ni5 C102 C103 74.2(6) . . . ? Ni5 C102 H102 121.2(7) . . . ? C101 C102 C103 108.4(9) . . . ? C101 C102 H102 126.8(11) . . . ? C103 C102 H102 124.8(10) . . . ? Ni5 C103 C102 68.5(6) . . . ? Ni5 C103 C104 75.3(5) . . . ? Ni5 C103 H103 121.9(7) . . . ? C102 C103 C104 110.1(8) . . . ? C102 C103 H103 125.2(9) . . . ? C104 C103 H103 124.7(9) . . . ? Ni5 C104 C103 69.5(5) . . . ? Ni5 C104 C105 69.0(6) . . . ? Ni5 C104 H104 126.0(8) . . . ? C103 C104 C105 107.5(9) . . . ? C103 C104 H104 124.0(10) . . . ? C105 C104 H104 128.4(10) . . . ? Ni5 C105 C101 68.9(6) . . . ? Ni5 C105 C104 75.2(6) . . . ? Ni5 C105 H105 121.7(8) . . . ? C101 C105 C104 110.5(9) . . . ? C101 C105 H105 126.3(12) . . . ? C104 C105 H105 123.2(12) . . . ? Ru2 C201 C202 72.0(4) . . . ? Ru2 C201 C205 71.0(4) . . . ? Ru2 C201 H201 123.6(6) . . . ? C202 C201 C205 108.6(8) . . . ? C202 C201 H201 125.8(8) . . . ? C205 C201 H201 125.6(9) . . . ? Ru2 C202 C201 71.4(4) . . . ? Ru2 C202 C203 70.2(4) . . . ? Ru2 C202 H202 123.5(6) . . . ? C201 C202 C203 106.4(7) . . . ? C201 C202 H202 127.1(9) . . . ? C203 C202 H202 126.6(8) . . . ? Ru2 C203 C202 73.2(5) . . . ? Ru2 C203 C204 72.1(5) . . . ? Ru2 C203 H203 120.6(6) . . . ? C202 C203 C204 109.5(8) . . . ? C202 C203 H203 125.0(8) . . . ? C204 C203 H203 125.6(9) . . . ? Ru2 C204 C203 70.8(5) . . . ? Ru2 C204 C205 71.4(5) . . . ? Ru2 C204 H204 123.9(6) . . . ? C203 C204 C205 106.3(7) . . . ? C203 C204 H204 126.4(9) . . . ? C205 C204 H204 127.3(9) . . . ? Ru2 C205 C201 72.7(4) . . . ? Ru2 C205 C204 72.0(5) . . . ? Ru2 C205 H205 120.0(6) . . . ? C201 C205 C204 109.2(7) . . . ? C201 C205 H205 125.1(10) . . . ? C204 C205 H205 125.6(9) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 12 _reflns_limit_k_min 0 _reflns_limit_k_max 46 _reflns_limit_l_min -14 _reflns_limit_l_max 14 _reflns_number_total 8828 #ActaC _reflns_number_gt 8219 #ActaC _reflns_observed_criterion refl_observed_if_F____>4.000_sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 11.324 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 13.2974 _publ_requested_coeditor_name ? #ActaC _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal ? _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; 'White, Allan H.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (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 ?