# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Consuelo Moreno' _publ_contact_author_email MCONSUELO.MORENO@UAM.ES _publ_section_title ; Electronic Communication through a Poly-yne Carbonyldicobalt Complex containing an Open Linear Triosmium Cluster ; loop_ _publ_author_name 'Consuelo Moreno' 'Avelina Arnanz' 'Salome Delgado' 'Jaime Gonzalez-Velasco' "Mar\'ia-Luisa Marcos" # Attachment 'Revised_bis_4,4-dicobalt-3,3-diynethiophene_-1,3-butadiyne.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 692424' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 1,4-[Bis-4,4'-(tetracarbonyl(bisdimethylphosphinemethane)dicobalt) -3,3'-(trimethylsilylethynyl)thiophene)]-1,3-butadiyne ; _chemical_name_common ; 1,4-(Bis-4,4'- (tetracarbonyl(bisdimethylphosphinemethane)dicobalt) -3,3'- (trimethylsilylethynyl)thiophene))-1,3-butadiyne ; _chemical_melting_point ? _chemical_formula_moiety 3,3'-[Co2(CO)4(dmpm){(SiMe3C2)}]-C4H2S]2-4,4'-(CC)2 _chemical_formula_sum 'C40 H50 Co4 O8 P4 S2 Si2' _chemical_formula_weight 1138.70 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.0069(1) _cell_length_b 10.3126(1) _cell_length_c 14.5585(2) _cell_angle_alpha 88.175(1) _cell_angle_beta 81.542(1) _cell_angle_gamma 70.015(1) _cell_volume 1256.76(3) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 999 _cell_measurement_theta_min 4.52 _cell_measurement_theta_max 58.59 _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.505 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 582 _exptl_absorpt_coefficient_mu 12.975 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.452 _exptl_absorpt_correction_T_max 0.523 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7855 _diffrn_reflns_av_R_equivalents 0.0282 _diffrn_reflns_av_sigmaI/netI 0.0360 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 65.28 _reflns_number_total 3927 _reflns_number_gt 3656 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.2546P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3927 _refine_ls_number_parameters 278 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0346 _refine_ls_R_factor_gt 0.0322 _refine_ls_wR_factor_ref 0.0849 _refine_ls_wR_factor_gt 0.0835 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.44378(5) 0.13881(4) 0.16708(3) 0.01350(12) Uani 1 1 d . . . Co2 Co 0.46912(5) 0.24994(4) 0.30917(3) 0.01481(12) Uani 1 1 d . . . C1 C 0.0149(3) 0.5076(3) 0.4529(2) 0.0208(6) Uani 1 1 d . . . C2 C 0.0418(3) 0.5202(3) 0.3702(2) 0.0196(6) Uani 1 1 d . . . C3 C 0.0636(3) 0.5334(3) 0.27216(19) 0.0172(5) Uani 1 1 d . . . C4 C -0.0247(3) 0.6453(3) 0.2273(2) 0.0217(6) Uani 1 1 d . . . H4 H -0.1008 0.7256 0.2581 0.026 Uiso 1 1 calc R . . C5 C 0.1605(3) 0.4648(3) 0.11877(19) 0.0197(6) Uani 1 1 d . . . H5 H 0.2231 0.4090 0.0668 0.024 Uiso 1 1 calc R . . C6 C 0.1747(3) 0.4270(3) 0.20909(18) 0.0162(5) Uani 1 1 d . . . C7 C 0.2870(3) 0.2985(3) 0.23832(17) 0.0140(5) Uani 1 1 d . . . C8 C 0.2958(3) 0.1835(3) 0.28687(18) 0.0155(5) Uani 1 1 d . . . C9 C 0.1299(4) -0.0241(3) 0.2745(2) 0.0267(6) Uani 1 1 d . . . H9A H 0.0551 0.0442 0.2397 0.040 Uiso 1 1 calc R . . H9B H 0.0750 -0.0806 0.3104 0.040 Uiso 1 1 calc R . . H9C H 0.2194 -0.0833 0.2311 0.040 Uiso 1 1 calc R . . C10 C 0.3632(3) -0.0661(3) 0.41101(19) 0.0232(6) Uani 1 1 d . . . H10A H 0.4534 -0.1135 0.3636 0.035 Uiso 1 1 calc R . . H10B H 0.3186 -0.1333 0.4418 0.035 Uiso 1 1 calc R . . H10C H 0.4000 -0.0214 0.4570 0.035 Uiso 1 1 calc R . . C11 C 0.0426(4) 0.1664(3) 0.4467(2) 0.0320(7) Uani 1 1 d . . . H11A H 0.0876 0.2026 0.4931 0.048 Uiso 1 1 calc R . . H11B H -0.0124 0.1057 0.4768 0.048 Uiso 1 1 calc R . . H11C H -0.0334 0.2432 0.4182 0.048 Uiso 1 1 calc R . . C12 C 0.5861(3) 0.3980(3) 0.11961(18) 0.0190(6) Uani 1 1 d . . . H12A H 0.4882 0.4640 0.0995 0.023 Uiso 1 1 calc R . . H12B H 0.6784 0.4241 0.0909 0.023 Uiso 1 1 calc R . . C13 C 0.8233(3) 0.1282(3) 0.0860(2) 0.0237(6) Uani 1 1 d . . . H13A H 0.8537 0.0380 0.0550 0.036 Uiso 1 1 calc R . . H13B H 0.8422 0.1151 0.1508 0.036 Uiso 1 1 calc R . . H13C H 0.8874 0.1806 0.0542 0.036 Uiso 1 1 calc R . . C14 C 0.6066(3) 0.2414(3) -0.04190(19) 0.0215(6) Uani 1 1 d . . . H14A H 0.6856 0.2829 -0.0693 0.032 Uiso 1 1 calc R . . H14B H 0.4999 0.3011 -0.0525 0.032 Uiso 1 1 calc R . . H14C H 0.6314 0.1505 -0.0708 0.032 Uiso 1 1 calc R . . C15 C 0.7694(4) 0.3930(3) 0.2662(2) 0.0325(7) Uani 1 1 d . . . H15A H 0.8034 0.4605 0.2279 0.049 Uiso 1 1 calc R . . H15B H 0.8441 0.2999 0.2494 0.049 Uiso 1 1 calc R . . H15C H 0.7678 0.4124 0.3319 0.049 Uiso 1 1 calc R . . C16 C 0.4573(4) 0.5854(3) 0.2767(2) 0.0269(6) Uani 1 1 d . . . H16A H 0.4567 0.6020 0.3427 0.040 Uiso 1 1 calc R . . H16B H 0.3473 0.6071 0.2645 0.040 Uiso 1 1 calc R . . H16C H 0.5070 0.6442 0.2391 0.040 Uiso 1 1 calc R . . C17 C 0.5620(3) -0.0395(3) 0.17695(18) 0.0185(6) Uani 1 1 d . . . C18 C 0.3212(3) 0.1315(3) 0.08450(18) 0.0181(6) Uani 1 1 d . . . C19 C 0.6346(3) 0.1039(3) 0.33247(18) 0.0202(6) Uani 1 1 d . . . C20 C 0.4071(3) 0.3224(3) 0.4237(2) 0.0235(6) Uani 1 1 d . . . O1 O 0.6346(2) -0.1538(2) 0.18126(14) 0.0270(5) Uani 1 1 d . . . O2 O 0.2368(2) 0.1311(2) 0.03303(14) 0.0275(5) Uani 1 1 d . . . O3 O 0.7396(2) 0.0079(2) 0.34489(15) 0.0306(5) Uani 1 1 d . . . O4 O 0.3754(3) 0.3666(3) 0.49835(14) 0.0385(6) Uani 1 1 d . . . P1 P 0.61241(8) 0.22256(7) 0.08244(4) 0.01575(16) Uani 1 1 d . . . P2 P 0.57028(8) 0.40478(7) 0.24678(5) 0.01845(16) Uani 1 1 d . . . S1 S 0.01766(8) 0.62358(7) 0.10951(5) 0.02371(17) Uani 1 1 d . . . Si1 Si 0.20674(8) 0.06659(7) 0.35516(5) 0.01643(17) Uani 1 1 d . . . 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 Co1 0.0140(2) 0.0131(2) 0.0129(2) 0.00108(16) -0.00264(16) -0.00375(16) Co2 0.0161(2) 0.0157(2) 0.0132(2) 0.00176(16) -0.00495(17) -0.00506(16) C1 0.0182(14) 0.0169(13) 0.0241(14) -0.0038(11) -0.0028(11) -0.0016(10) C2 0.0148(13) 0.0147(13) 0.0263(15) -0.0045(11) -0.0032(11) -0.0009(10) C3 0.0161(13) 0.0134(13) 0.0221(14) -0.0008(11) -0.0047(11) -0.0042(10) C4 0.0190(14) 0.0161(14) 0.0282(15) -0.0005(12) -0.0058(12) -0.0026(10) C5 0.0179(14) 0.0181(14) 0.0211(14) 0.0040(11) -0.0055(11) -0.0030(10) C6 0.0145(13) 0.0159(13) 0.0191(13) 0.0003(11) -0.0016(11) -0.0068(10) C7 0.0132(12) 0.0169(13) 0.0120(12) -0.0007(10) -0.0016(10) -0.0053(10) C8 0.0139(12) 0.0175(13) 0.0150(12) -0.0009(10) -0.0026(10) -0.0048(10) C9 0.0278(16) 0.0288(16) 0.0291(16) 0.0023(13) -0.0074(13) -0.0156(12) C10 0.0280(15) 0.0214(14) 0.0214(14) 0.0056(12) -0.0058(12) -0.0095(12) C11 0.0388(18) 0.0216(15) 0.0310(16) 0.0010(13) 0.0113(14) -0.0109(13) C12 0.0215(14) 0.0178(14) 0.0193(14) 0.0039(11) -0.0041(11) -0.0087(11) C13 0.0171(14) 0.0231(15) 0.0289(15) -0.0014(12) -0.0030(12) -0.0041(11) C14 0.0257(15) 0.0196(14) 0.0194(14) 0.0024(11) -0.0014(12) -0.0091(11) C15 0.0303(17) 0.0401(19) 0.0351(17) 0.0052(15) -0.0123(14) -0.0194(14) C16 0.0399(18) 0.0186(14) 0.0232(15) -0.0034(12) -0.0037(13) -0.0111(12) C17 0.0163(13) 0.0241(16) 0.0157(13) 0.0004(11) -0.0026(11) -0.0076(12) C18 0.0215(14) 0.0161(13) 0.0154(13) -0.0001(11) 0.0012(12) -0.0063(11) C19 0.0201(14) 0.0268(15) 0.0150(13) 0.0008(11) -0.0020(11) -0.0099(12) C20 0.0190(14) 0.0261(15) 0.0231(16) 0.0033(12) -0.0085(12) -0.0029(11) O1 0.0284(11) 0.0159(11) 0.0315(11) 0.0035(8) -0.0079(9) 0.0001(8) O2 0.0310(11) 0.0285(11) 0.0253(11) -0.0006(9) -0.0139(9) -0.0092(9) O3 0.0228(11) 0.0306(12) 0.0318(11) 0.0054(9) -0.0096(9) 0.0011(9) O4 0.0331(12) 0.0531(15) 0.0192(11) -0.0101(10) -0.0070(9) 0.0006(10) P1 0.0161(3) 0.0161(3) 0.0145(3) 0.0012(3) -0.0016(3) -0.0052(3) P2 0.0219(4) 0.0189(4) 0.0182(3) 0.0018(3) -0.0058(3) -0.0104(3) S1 0.0220(4) 0.0208(4) 0.0252(4) 0.0082(3) -0.0074(3) -0.0023(3) Si1 0.0176(4) 0.0156(4) 0.0157(3) 0.0016(3) -0.0014(3) -0.0058(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 C18 1.767(3) . ? Co1 C17 1.795(3) . ? Co1 C7 1.967(3) . ? Co1 C8 1.994(3) . ? Co1 P1 2.2021(7) . ? Co1 Co2 2.4725(5) . ? Co2 C20 1.781(3) . ? Co2 C19 1.785(3) . ? Co2 C8 1.977(3) . ? Co2 C7 1.977(3) . ? Co2 P2 2.2054(8) . ? C1 C2 1.204(4) . ? C1 C1 1.373(6) 2_566 ? C2 C3 1.421(4) . ? C3 C4 1.366(4) . ? C3 C6 1.446(4) . ? C4 S1 1.706(3) . ? C4 H4 0.9500 . ? C5 C6 1.371(4) . ? C5 S1 1.718(3) . ? C5 H5 0.9500 . ? C6 C7 1.461(4) . ? C7 C8 1.346(4) . ? C8 Si1 1.853(3) . ? C9 Si1 1.866(3) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 Si1 1.862(3) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 Si1 1.868(3) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 P1 1.832(3) . ? C12 P2 1.838(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 P1 1.822(3) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 P1 1.821(3) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 P2 1.819(3) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 P2 1.822(3) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 O1 1.141(3) . ? C18 O2 1.144(3) . ? C19 O3 1.143(3) . ? C20 O4 1.149(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C18 Co1 C17 102.45(12) . . ? C18 Co1 C7 96.30(11) . . ? C17 Co1 C7 142.86(11) . . ? C18 Co1 C8 104.27(11) . . ? C17 Co1 C8 103.97(11) . . ? C7 Co1 C8 39.72(11) . . ? C18 Co1 P1 100.73(9) . . ? C17 Co1 P1 102.76(9) . . ? C7 Co1 P1 104.87(8) . . ? C8 Co1 P1 138.10(8) . . ? C18 Co1 Co2 147.59(9) . . ? C17 Co1 Co2 104.09(9) . . ? C7 Co1 Co2 51.36(7) . . ? C8 Co1 Co2 51.17(7) . . ? P1 Co1 Co2 91.24(2) . . ? C20 Co2 C19 98.28(12) . . ? C20 Co2 C8 103.97(12) . . ? C19 Co2 C8 108.03(12) . . ? C20 Co2 C7 110.96(11) . . ? C19 Co2 C7 139.99(12) . . ? C8 Co2 C7 39.81(11) . . ? C20 Co2 P2 97.92(10) . . ? C19 Co2 P2 106.26(9) . . ? C8 Co2 P2 135.69(8) . . ? C7 Co2 P2 96.37(8) . . ? C20 Co2 Co1 155.74(10) . . ? C19 Co2 Co1 92.09(9) . . ? C8 Co2 Co1 51.82(7) . . ? C7 Co2 Co1 51.01(7) . . ? P2 Co2 Co1 100.13(2) . . ? C2 C1 C1 179.6(4) . 2_566 ? C1 C2 C3 176.1(3) . . ? C4 C3 C2 123.3(2) . . ? C4 C3 C6 112.9(2) . . ? C2 C3 C6 123.7(2) . . ? C3 C4 S1 112.0(2) . . ? C3 C4 H4 124.0 . . ? S1 C4 H4 124.0 . . ? C6 C5 S1 112.9(2) . . ? C6 C5 H5 123.5 . . ? S1 C5 H5 123.5 . . ? C5 C6 C3 110.4(2) . . ? C5 C6 C7 125.2(2) . . ? C3 C6 C7 124.4(2) . . ? C8 C7 C6 143.0(2) . . ? C8 C7 Co1 71.22(15) . . ? C6 C7 Co1 131.80(18) . . ? C8 C7 Co2 70.06(15) . . ? C6 C7 Co2 135.25(19) . . ? Co1 C7 Co2 77.63(9) . . ? C7 C8 Si1 153.1(2) . . ? C7 C8 Co2 70.13(15) . . ? Si1 C8 Co2 130.68(14) . . ? C7 C8 Co1 69.06(15) . . ? Si1 C8 Co1 126.87(14) . . ? Co2 C8 Co1 77.02(9) . . ? Si1 C9 H9A 109.5 . . ? Si1 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si1 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si1 C10 H10A 109.5 . . ? Si1 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Si1 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? Si1 C11 H11A 109.5 . . ? Si1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Si1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? P1 C12 P2 109.08(13) . . ? P1 C12 H12A 109.9 . . ? P2 C12 H12A 109.9 . . ? P1 C12 H12B 109.9 . . ? P2 C12 H12B 109.9 . . ? H12A C12 H12B 108.3 . . ? P1 C13 H13A 109.5 . . ? P1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? P1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? P1 C14 H14A 109.5 . . ? P1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? P1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? P2 C15 H15A 109.5 . . ? P2 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? P2 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? P2 C16 H16A 109.5 . . ? P2 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? P2 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O1 C17 Co1 177.9(3) . . ? O2 C18 Co1 177.1(2) . . ? O3 C19 Co2 177.6(3) . . ? O4 C20 Co2 176.4(3) . . ? C14 P1 C13 101.98(13) . . ? C14 P1 C12 102.20(12) . . ? C13 P1 C12 103.75(13) . . ? C14 P1 Co1 119.15(9) . . ? C13 P1 Co1 115.73(10) . . ? C12 P1 Co1 112.04(9) . . ? C15 P2 C16 101.41(15) . . ? C15 P2 C12 103.57(14) . . ? C16 P2 C12 103.69(13) . . ? C15 P2 Co2 118.92(11) . . ? C16 P2 Co2 117.22(10) . . ? C12 P2 Co2 110.17(9) . . ? C4 S1 C5 91.67(13) . . ? C8 Si1 C10 109.59(12) . . ? C8 Si1 C9 108.69(13) . . ? C10 Si1 C9 108.04(14) . . ? C8 Si1 C11 110.39(12) . . ? C10 Si1 C11 109.36(14) . . ? C9 Si1 C11 110.74(15) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C18 Co1 Co2 C20 43.2(3) . . . . ? C17 Co1 Co2 C20 -100.9(2) . . . . ? C7 Co1 Co2 C20 47.5(2) . . . . ? C8 Co1 Co2 C20 -4.2(2) . . . . ? P1 Co1 Co2 C20 155.6(2) . . . . ? C18 Co1 Co2 C19 158.76(18) . . . . ? C17 Co1 Co2 C19 14.67(12) . . . . ? C7 Co1 Co2 C19 163.05(13) . . . . ? C8 Co1 Co2 C19 111.42(13) . . . . ? P1 Co1 Co2 C19 -88.81(9) . . . . ? C18 Co1 Co2 C8 47.34(18) . . . . ? C17 Co1 Co2 C8 -96.75(13) . . . . ? C7 Co1 Co2 C8 51.63(14) . . . . ? P1 Co1 Co2 C8 159.77(10) . . . . ? C18 Co1 Co2 C7 -4.29(18) . . . . ? C17 Co1 Co2 C7 -148.39(13) . . . . ? C8 Co1 Co2 C7 -51.63(14) . . . . ? P1 Co1 Co2 C7 108.13(9) . . . . ? C18 Co1 Co2 P2 -94.31(16) . . . . ? C17 Co1 Co2 P2 121.59(9) . . . . ? C7 Co1 Co2 P2 -90.02(10) . . . . ? C8 Co1 Co2 P2 -141.65(10) . . . . ? P1 Co1 Co2 P2 18.11(3) . . . . ? C2 C3 C4 S1 -174.6(2) . . . . ? C6 C3 C4 S1 2.1(3) . . . . ? S1 C5 C6 C3 -0.1(3) . . . . ? S1 C5 C6 C7 -179.4(2) . . . . ? C4 C3 C6 C5 -1.3(3) . . . . ? C2 C3 C6 C5 175.3(2) . . . . ? C4 C3 C6 C7 178.0(2) . . . . ? C2 C3 C6 C7 -5.4(4) . . . . ? C5 C6 C7 C8 -120.4(4) . . . . ? C3 C6 C7 C8 60.4(5) . . . . ? C5 C6 C7 Co1 -2.4(4) . . . . ? C3 C6 C7 Co1 178.4(2) . . . . ? C5 C6 C7 Co2 117.2(3) . . . . ? C3 C6 C7 Co2 -62.0(4) . . . . ? C18 Co1 C7 C8 104.79(16) . . . . ? C17 Co1 C7 C8 -15.5(3) . . . . ? P1 Co1 C7 C8 -152.32(14) . . . . ? Co2 Co1 C7 C8 -72.90(14) . . . . ? C18 Co1 C7 C6 -41.1(3) . . . . ? C17 Co1 C7 C6 -161.5(2) . . . . ? C8 Co1 C7 C6 -145.9(3) . . . . ? P1 Co1 C7 C6 61.8(2) . . . . ? Co2 Co1 C7 C6 141.2(3) . . . . ? C18 Co1 C7 Co2 177.69(10) . . . . ? C17 Co1 C7 Co2 57.4(2) . . . . ? C8 Co1 C7 Co2 72.90(14) . . . . ? P1 Co1 C7 Co2 -79.42(7) . . . . ? C20 Co2 C7 C8 -86.80(18) . . . . ? C19 Co2 C7 C8 47.3(2) . . . . ? P2 Co2 C7 C8 172.17(14) . . . . ? Co1 Co2 C7 C8 74.28(15) . . . . ? C20 Co2 C7 C6 60.5(3) . . . . ? C19 Co2 C7 C6 -165.4(2) . . . . ? C8 Co2 C7 C6 147.3(3) . . . . ? P2 Co2 C7 C6 -40.5(3) . . . . ? Co1 Co2 C7 C6 -138.4(3) . . . . ? C20 Co2 C7 Co1 -161.08(11) . . . . ? C19 Co2 C7 Co1 -26.94(19) . . . . ? C8 Co2 C7 Co1 -74.28(15) . . . . ? P2 Co2 C7 Co1 97.90(6) . . . . ? C6 C7 C8 Si1 4.2(7) . . . . ? Co1 C7 C8 Si1 -131.7(4) . . . . ? Co2 C7 C8 Si1 145.0(5) . . . . ? C6 C7 C8 Co2 -140.8(4) . . . . ? Co1 C7 C8 Co2 83.26(7) . . . . ? C6 C7 C8 Co1 136.0(4) . . . . ? Co2 C7 C8 Co1 -83.26(7) . . . . ? C20 Co2 C8 C7 106.10(17) . . . . ? C19 Co2 C8 C7 -150.19(16) . . . . ? P2 Co2 C8 C7 -11.2(2) . . . . ? Co1 Co2 C8 C7 -72.14(14) . . . . ? C20 Co2 C8 Si1 -53.9(2) . . . . ? C19 Co2 C8 Si1 49.8(2) . . . . ? C7 Co2 C8 Si1 -160.0(3) . . . . ? P2 Co2 C8 Si1 -171.16(10) . . . . ? Co1 Co2 C8 Si1 127.9(2) . . . . ? C20 Co2 C8 Co1 178.24(10) . . . . ? C19 Co2 C8 Co1 -78.05(11) . . . . ? C7 Co2 C8 Co1 72.14(14) . . . . ? P2 Co2 C8 Co1 60.97(12) . . . . ? C18 Co1 C8 C7 -82.58(17) . . . . ? C17 Co1 C8 C7 170.41(16) . . . . ? P1 Co1 C8 C7 42.2(2) . . . . ? Co2 Co1 C8 C7 73.42(15) . . . . ? C18 Co1 C8 Si1 72.44(18) . . . . ? C17 Co1 C8 Si1 -34.57(19) . . . . ? C7 Co1 C8 Si1 155.0(3) . . . . ? P1 Co1 C8 Si1 -162.73(9) . . . . ? Co2 Co1 C8 Si1 -131.6(2) . . . . ? C18 Co1 C8 Co2 -156.00(10) . . . . ? C17 Co1 C8 Co2 96.99(11) . . . . ? C7 Co1 C8 Co2 -73.42(15) . . . . ? P1 Co1 C8 Co2 -31.18(14) . . . . ? P2 C12 P1 C14 174.92(14) . . . . ? P2 C12 P1 C13 -79.33(16) . . . . ? P2 C12 P1 Co1 46.22(15) . . . . ? C18 Co1 P1 C14 -7.36(13) . . . . ? C17 Co1 P1 C14 98.17(14) . . . . ? C7 Co1 P1 C14 -106.91(13) . . . . ? C8 Co1 P1 C14 -133.30(15) . . . . ? Co2 Co1 P1 C14 -157.09(10) . . . . ? C18 Co1 P1 C13 -129.55(14) . . . . ? C17 Co1 P1 C13 -24.01(14) . . . . ? C7 Co1 P1 C13 130.91(13) . . . . ? C8 Co1 P1 C13 104.52(16) . . . . ? Co2 Co1 P1 C13 80.73(11) . . . . ? C18 Co1 P1 C12 111.78(13) . . . . ? C17 Co1 P1 C12 -142.69(13) . . . . ? C7 Co1 P1 C12 12.23(12) . . . . ? C8 Co1 P1 C12 -14.16(15) . . . . ? Co2 Co1 P1 C12 -37.95(10) . . . . ? P1 C12 P2 C15 99.78(16) . . . . ? P1 C12 P2 C16 -154.66(15) . . . . ? P1 C12 P2 Co2 -28.44(16) . . . . ? C20 Co2 P2 C15 79.86(16) . . . . ? C19 Co2 P2 C15 -21.21(16) . . . . ? C8 Co2 P2 C15 -160.69(16) . . . . ? C7 Co2 P2 C15 -167.87(15) . . . . ? Co1 Co2 P2 C15 -116.41(13) . . . . ? C20 Co2 P2 C16 -42.71(15) . . . . ? C19 Co2 P2 C16 -143.78(15) . . . . ? C8 Co2 P2 C16 76.74(16) . . . . ? C7 Co2 P2 C16 69.56(14) . . . . ? Co1 Co2 P2 C16 121.02(12) . . . . ? C20 Co2 P2 C12 -160.89(13) . . . . ? C19 Co2 P2 C12 98.03(13) . . . . ? C8 Co2 P2 C12 -41.45(15) . . . . ? C7 Co2 P2 C12 -48.62(12) . . . . ? Co1 Co2 P2 C12 2.83(10) . . . . ? C3 C4 S1 C5 -1.8(2) . . . . ? C6 C5 S1 C4 1.1(2) . . . . ? C7 C8 Si1 C10 -168.4(4) . . . . ? Co2 C8 Si1 C10 -33.7(2) . . . . ? Co1 C8 Si1 C10 72.22(19) . . . . ? C7 C8 Si1 C9 73.8(5) . . . . ? Co2 C8 Si1 C9 -151.57(18) . . . . ? Co1 C8 Si1 C9 -45.6(2) . . . . ? C7 C8 Si1 C11 -47.9(5) . . . . ? Co2 C8 Si1 C11 86.8(2) . . . . ? Co1 C8 Si1 C11 -167.27(17) . . . . ? _diffrn_measured_fraction_theta_max 0.910 _diffrn_reflns_theta_full 65.28 _diffrn_measured_fraction_theta_full 0.910 _refine_diff_density_max 0.483 _refine_diff_density_min -0.224 _refine_diff_density_rms 0.070