# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_General _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 #TrackingRef '- Rev.CCDC845960.cif' _audit_creation_date 2011-11-25 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? _publ_contact_author_name 'Kohtaro Osakada' _publ_contact_author_email kosakada@res.titech.ac.jp _publ_contact_author_fax +81-45-924-5224 _publ_contact_author_phone +81-45-924-5223 _publ_author_address ; Chemcal Resources Laboratory, Tokyo Institute of Technology, 4259-R1-3 Nagatsuta, Midori-ku, Yokohama 226-8503 JAPAN ; _publ_section_title ; Reaction of alkyne with dinickel-diphenylsilyl complexes. Preparation of an emissive disilane via consecutive Si-C and Si-Si bond-making reactions ; loop_ _publ_author_name 'Makoto Tanabe' 'Ryouhei Yumoto' 'Kohtaro Osakada' #============================================================================== data_compound2 _database_code_depnum_ccdc_archive 'CCDC 845960' #TrackingRef '- Rev.CCDC845960.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C60 H88 Ni2 P2 Si2' _chemical_formula_moiety 'C60 H88 Ni2 P2 Si2' _chemical_formula_weight 1044.87 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.2283(18) _cell_length_b 13.576(3) _cell_length_c 20.026(4) _cell_angle_alpha 90.0000 _cell_angle_beta 91.961(3) _cell_angle_gamma 90.0000 _cell_volume 2779.2(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6176 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 113 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.249 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1124.00 _exptl_absorpt_coefficient_mu 0.815 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 113 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 22419 _diffrn_reflns_av_R_equivalents 0.1036 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6363 _reflns_number_gt 3470 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.1376 _refine_ls_R_factor_gt 0.0614 _refine_ls_wR_factor_ref 0.2409 _refine_ls_wR_factor_gt 0.1333 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6363 _refine_ls_number_parameters 302 _refine_ls_goodness_of_fit_ref 0.992 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0700P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.410 _refine_diff_density_min -1.850 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ni Ni 0.3393 1.1124 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Si Si 0.0817 0.0704 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ni1 Ni 0.02998(8) 0.08771(5) 0.51105(4) 0.0226(3) Uani 1.0 4 d . . . P1 P 0.05984(15) 0.24478(11) 0.49751(7) 0.0214(4) Uani 1.0 4 d . . . Si1 Si 0.03749(17) 0.01852(12) 0.41111(8) 0.0234(4) Uani 1.0 4 d . . . C1 C -0.0660(7) 0.0715(5) 0.3399(3) 0.0280(14) Uani 1.0 4 d . . . C2 C -0.2009(7) 0.0616(5) 0.3384(3) 0.0319(15) Uani 1.0 4 d . . . C3 C -0.2835(7) 0.1139(5) 0.2950(4) 0.0341(15) Uani 1.0 4 d . . . C4 C -0.2278(8) 0.1777(5) 0.2494(4) 0.0394(17) Uani 1.0 4 d . . . C5 C -0.0948(8) 0.1877(5) 0.2483(3) 0.0321(15) Uani 1.0 4 d . . . C6 C -0.0134(7) 0.1349(5) 0.2922(3) 0.0290(14) Uani 1.0 4 d . . . C7 C 0.2067(6) -0.0078(5) 0.3806(3) 0.0283(14) Uani 1.0 4 d . . . C8 C 0.3150(7) 0.0032(5) 0.4244(4) 0.0369(16) Uani 1.0 4 d . . . C9 C 0.4435(8) -0.0218(6) 0.4052(4) 0.0396(17) Uani 1.0 4 d . . . C10 C 0.4592(8) -0.0580(5) 0.3410(4) 0.0379(16) Uani 1.0 4 d . . . C11 C 0.3560(8) -0.0696(5) 0.2969(4) 0.0369(17) Uani 1.0 4 d . . . C12 C 0.2293(7) -0.0453(5) 0.3163(3) 0.0305(15) Uani 1.0 4 d . . . C13 C -0.1038(6) 0.3060(5) 0.4990(3) 0.0273(14) Uani 1.0 4 d . . . C14 C -0.1927(7) 0.2591(6) 0.4450(4) 0.0372(16) Uani 1.0 4 d . . . C15 C -0.3295(7) 0.3035(7) 0.4432(4) 0.0454(19) Uani 1.0 4 d . . . C16 C -0.3906(7) 0.2998(6) 0.5106(4) 0.0417(17) Uani 1.0 4 d . . . C17 C -0.3036(7) 0.3472(6) 0.5631(4) 0.0370(16) Uani 1.0 4 d . . . C18 C -0.1674(6) 0.3018(6) 0.5677(3) 0.0319(15) Uani 1.0 4 d . . . C19 C 0.1493(6) 0.3002(4) 0.5706(3) 0.0223(12) Uani 1.0 4 d . . . C20 C 0.1688(7) 0.4108(5) 0.5720(3) 0.0276(14) Uani 1.0 4 d . . . C21 C 0.2179(7) 0.4442(5) 0.6407(3) 0.0303(14) Uani 1.0 4 d . . . C22 C 0.3474(7) 0.3910(5) 0.6604(4) 0.0366(16) Uani 1.0 4 d . . . C23 C 0.3316(8) 0.2809(5) 0.6582(4) 0.0388(17) Uani 1.0 4 d . . . C24 C 0.2769(7) 0.2461(5) 0.5898(3) 0.0282(14) Uani 1.0 4 d . . . C25 C 0.1295(6) 0.2908(5) 0.4192(3) 0.0244(13) Uani 1.0 4 d . . . C26 C 0.0984(7) 0.3964(5) 0.3958(3) 0.0335(15) Uani 1.0 4 d . . . C27 C 0.1496(7) 0.4149(5) 0.3255(4) 0.0352(16) Uani 1.0 4 d . . . C28 C 0.2956(7) 0.3941(6) 0.3230(4) 0.0367(17) Uani 1.0 4 d . . . C29 C 0.3266(7) 0.2902(5) 0.3471(3) 0.0318(15) Uani 1.0 4 d . . . C30 C 0.2792(7) 0.2741(5) 0.4171(3) 0.0286(14) Uani 1.0 4 d . . . H1 H 0.0017 0.0958 0.5795 0.0193 Uiso 1.0 4 d . . . H2 H -0.2388 0.0168 0.3687 0.0383 Uiso 1.0 4 calc R . . H3 H -0.3757 0.1064 0.2963 0.0409 Uiso 1.0 4 calc R . . H4 H -0.2823 0.2143 0.2190 0.0472 Uiso 1.0 4 calc R . . H5 H -0.0575 0.2314 0.2172 0.0385 Uiso 1.0 4 calc R . . H6 H 0.0788 0.1416 0.2899 0.0349 Uiso 1.0 4 calc R . . H7 H 0.3026 0.0281 0.4680 0.0442 Uiso 1.0 4 calc R . . H8 H 0.5165 -0.0139 0.4354 0.0475 Uiso 1.0 4 calc R . . H9 H 0.5444 -0.0753 0.3276 0.0455 Uiso 1.0 4 calc R . . H10 H 0.3697 -0.0939 0.2532 0.0443 Uiso 1.0 4 calc R . . H11 H 0.1575 -0.0544 0.2855 0.0367 Uiso 1.0 4 calc R . . H12 H -0.0918 0.3769 0.4870 0.0327 Uiso 1.0 4 calc R . . H13 H -0.1535 0.2683 0.4009 0.0446 Uiso 1.0 4 calc R . . H14 H -0.1990 0.1874 0.4534 0.0446 Uiso 1.0 4 calc R . . H15 H -0.3247 0.3729 0.4283 0.0545 Uiso 1.0 4 calc R . . H16 H -0.3856 0.2672 0.4103 0.0545 Uiso 1.0 4 calc R . . H17 H -0.4760 0.3342 0.5082 0.0500 Uiso 1.0 4 calc R . . H18 H -0.4065 0.2303 0.5229 0.0500 Uiso 1.0 4 calc R . . H19 H -0.3446 0.3409 0.6070 0.0443 Uiso 1.0 4 calc R . . H20 H -0.2957 0.4183 0.5530 0.0443 Uiso 1.0 4 calc R . . H21 H -0.1735 0.2325 0.5826 0.0383 Uiso 1.0 4 calc R . . H22 H -0.1124 0.3382 0.6011 0.0383 Uiso 1.0 4 calc R . . H23 H 0.0928 0.2756 0.6027 0.0068 Uiso 1.0 4 calc R . . H24 H 0.0849 0.4440 0.5604 0.0331 Uiso 1.0 4 calc R . . H25 H 0.2328 0.4298 0.5384 0.0331 Uiso 1.0 4 calc R . . H26 H 0.1512 0.4294 0.6740 0.0364 Uiso 1.0 4 calc R . . H27 H 0.2324 0.5163 0.6404 0.0364 Uiso 1.0 4 calc R . . H28 H 0.4160 0.4109 0.6295 0.0440 Uiso 1.0 4 calc R . . H29 H 0.3761 0.4111 0.7062 0.0440 Uiso 1.0 4 calc R . . H30 H 0.2717 0.2601 0.6933 0.0465 Uiso 1.0 4 calc R . . H31 H 0.4175 0.2494 0.6676 0.0465 Uiso 1.0 4 calc R . . H32 H 0.3423 0.2585 0.5555 0.0338 Uiso 1.0 4 calc R . . H33 H 0.2602 0.1743 0.5914 0.0338 Uiso 1.0 4 calc R . . H34 H 0.0911 0.2474 0.3832 0.0293 Uiso 1.0 4 calc R . . H35 H 0.1392 0.4439 0.4277 0.0402 Uiso 1.0 4 calc R . . H36 H 0.0025 0.4069 0.3952 0.0402 Uiso 1.0 4 calc R . . H37 H 0.1019 0.3722 0.2929 0.0422 Uiso 1.0 4 calc R . . H38 H 0.1327 0.4843 0.3127 0.0422 Uiso 1.0 4 calc R . . H39 H 0.3243 0.4021 0.2766 0.0440 Uiso 1.0 4 calc R . . H40 H 0.3443 0.4421 0.3516 0.0440 Uiso 1.0 4 calc R . . H41 H 0.2838 0.2420 0.3163 0.0381 Uiso 1.0 4 calc R . . H42 H 0.4222 0.2791 0.3467 0.0381 Uiso 1.0 4 calc R . . H43 H 0.3247 0.3203 0.4482 0.0343 Uiso 1.0 4 calc R . . H44 H 0.3003 0.2062 0.4317 0.0343 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni1 0.0313(5) 0.0184(4) 0.0180(4) -0.0019(3) 0.0005(3) 0.0002(3) P1 0.0274(9) 0.0192(8) 0.0176(7) -0.0014(6) 0.0013(6) 0.0009(6) Si1 0.0323(10) 0.0213(8) 0.0167(8) 0.0002(7) 0.0015(7) -0.0001(7) C1 0.043(4) 0.022(3) 0.018(3) 0.001(3) -0.005(3) -0.003(3) C2 0.042(4) 0.031(4) 0.023(3) -0.004(3) -0.007(3) -0.001(3) C3 0.034(4) 0.037(4) 0.030(4) 0.002(3) -0.008(3) -0.001(3) C4 0.054(5) 0.036(4) 0.026(4) 0.003(4) -0.017(4) 0.001(3) C5 0.054(5) 0.025(4) 0.017(3) 0.001(3) -0.002(3) 0.000(3) C6 0.039(4) 0.029(4) 0.019(3) -0.000(3) 0.002(3) -0.008(3) C7 0.028(4) 0.028(4) 0.028(4) 0.001(3) 0.004(3) -0.005(3) C8 0.043(4) 0.039(4) 0.028(4) -0.001(4) -0.007(3) 0.006(3) C9 0.043(5) 0.038(4) 0.038(4) 0.000(4) -0.002(4) 0.003(4) C10 0.038(4) 0.032(4) 0.044(4) 0.003(3) 0.008(4) 0.008(4) C11 0.054(5) 0.030(4) 0.028(4) 0.009(4) 0.013(4) -0.002(3) C12 0.049(5) 0.019(3) 0.023(3) -0.000(3) 0.005(3) 0.004(3) C13 0.021(3) 0.031(4) 0.030(4) -0.002(3) 0.000(3) 0.002(3) C14 0.035(4) 0.044(4) 0.033(4) 0.000(3) -0.011(3) -0.006(3) C15 0.033(4) 0.066(6) 0.036(4) 0.011(4) -0.017(3) -0.007(4) C16 0.032(4) 0.044(5) 0.048(5) -0.007(4) -0.003(4) -0.001(4) C17 0.028(4) 0.045(5) 0.038(4) 0.006(3) 0.008(3) 0.010(4) C18 0.023(4) 0.043(4) 0.030(4) 0.011(3) 0.008(3) 0.006(3) C19 0.026(3) 0.016(3) 0.025(3) -0.009(3) 0.002(3) 0.001(3) C20 0.033(4) 0.021(3) 0.029(4) 0.001(3) -0.004(3) 0.000(3) C21 0.044(4) 0.024(3) 0.023(3) 0.001(3) 0.001(3) -0.004(3) C22 0.037(4) 0.040(4) 0.033(4) -0.004(3) -0.006(3) -0.010(3) C23 0.049(5) 0.033(4) 0.033(4) 0.006(4) -0.017(4) -0.002(3) C24 0.037(4) 0.020(3) 0.027(3) 0.000(3) -0.005(3) -0.005(3) C25 0.030(4) 0.022(3) 0.022(3) 0.000(3) -0.004(3) -0.002(3) C26 0.042(4) 0.032(4) 0.028(4) -0.004(3) 0.003(3) 0.006(3) C27 0.046(5) 0.026(4) 0.033(4) -0.000(3) -0.007(3) 0.010(3) C28 0.044(5) 0.042(4) 0.025(4) -0.015(4) 0.012(3) 0.009(3) C29 0.036(4) 0.033(4) 0.027(4) 0.005(3) 0.006(3) 0.003(3) C30 0.035(4) 0.027(4) 0.024(3) 0.003(3) 0.001(3) 0.007(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ni1 Ni1 2.4951(11) yes . 3_556 Ni1 P1 2.1725(17) yes . . Ni1 Si1 2.2145(19) yes . . Ni1 Si1 2.2494(19) yes . 3_556 P1 C13 1.870(7) yes . . P1 C19 1.858(6) yes . . P1 C25 1.853(6) yes . . Si1 C1 1.889(7) yes . . Si1 C7 1.889(7) yes . . C1 C2 1.386(10) yes . . C1 C6 1.407(9) yes . . C2 C3 1.387(10) yes . . C3 C4 1.395(10) yes . . C4 C5 1.369(11) yes . . C5 C6 1.388(9) yes . . C7 C8 1.397(10) yes . . C7 C12 1.411(9) yes . . C8 C9 1.423(11) yes . . C9 C10 1.390(11) yes . . C10 C11 1.362(11) yes . . C11 C12 1.405(11) yes . . C13 C14 1.529(9) yes . . C13 C18 1.545(9) yes . . C14 C15 1.523(10) yes . . C15 C16 1.508(11) yes . . C16 C17 1.500(10) yes . . C17 C18 1.523(10) yes . . C19 C20 1.515(8) yes . . C19 C24 1.535(9) yes . . C20 C21 1.517(9) yes . . C21 C22 1.549(10) yes . . C22 C23 1.503(10) yes . . C23 C24 1.536(9) yes . . C25 C26 1.538(9) yes . . C25 C30 1.549(9) yes . . C26 C27 1.539(10) yes . . C27 C28 1.523(10) yes . . C28 C29 1.521(10) yes . . C29 C30 1.515(9) yes . . Ni1 H1 1.4149(9) no . . Si1 H1 1.6156(17) no . 3_556 C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C8 H7 0.950 no . . C9 H8 0.950 no . . C10 H9 0.950 no . . C11 H10 0.950 no . . C12 H11 0.950 no . . C13 H12 1.000 no . . C14 H13 0.990 no . . C14 H14 0.990 no . . C15 H15 0.990 no . . C15 H16 0.990 no . . C16 H17 0.990 no . . C16 H18 0.990 no . . C17 H19 0.990 no . . C17 H20 0.990 no . . C18 H21 0.990 no . . C18 H22 0.990 no . . C19 H23 0.941 no . . C20 H24 0.990 no . . C20 H25 0.990 no . . C21 H26 0.990 no . . C21 H27 0.990 no . . C22 H28 0.990 no . . C22 H29 0.990 no . . C23 H30 0.990 no . . C23 H31 0.990 no . . C24 H32 0.990 no . . C24 H33 0.990 no . . C25 H34 1.000 no . . C26 H35 0.990 no . . C26 H36 0.990 no . . C27 H37 0.990 no . . C27 H38 0.990 no . . C28 H39 0.990 no . . C28 H40 0.990 no . . C29 H41 0.990 no . . C29 H42 0.990 no . . C30 H43 0.990 no . . C30 H44 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ni1 Ni1 P1 161.72(6) yes 3_556 . . Ni1 Ni1 Si1 56.68(5) yes 3_556 . . Ni1 Ni1 Si1 55.36(5) yes 3_556 . 3_556 P1 Ni1 Si1 107.11(7) yes . . . P1 Ni1 Si1 139.78(7) yes . . 3_556 Si1 Ni1 Si1 112.04(7) yes . . 3_556 Ni1 P1 C13 107.8(2) yes . . . Ni1 P1 C19 111.51(19) yes . . . Ni1 P1 C25 119.8(2) yes . . . C13 P1 C19 103.0(3) yes . . . C13 P1 C25 103.5(3) yes . . . C19 P1 C25 109.7(3) yes . . . Ni1 Si1 Ni1 67.96(6) yes . . 3_556 Ni1 Si1 C1 119.0(2) yes . . . Ni1 Si1 C7 115.7(2) yes . . . Ni1 Si1 C1 126.1(3) yes 3_556 . . Ni1 Si1 C7 114.1(2) yes 3_556 . . C1 Si1 C7 108.9(3) yes . . . Si1 C1 C2 120.7(5) yes . . . Si1 C1 C6 121.9(5) yes . . . C2 C1 C6 116.6(6) yes . . . C1 C2 C3 123.2(6) yes . . . C2 C3 C4 118.4(7) yes . . . C3 C4 C5 120.0(7) yes . . . C4 C5 C6 120.9(6) yes . . . C1 C6 C5 120.7(7) yes . . . Si1 C7 C8 119.5(5) yes . . . Si1 C7 C12 122.9(5) yes . . . C8 C7 C12 117.4(6) yes . . . C7 C8 C9 121.7(7) yes . . . C8 C9 C10 118.1(7) yes . . . C9 C10 C11 122.0(7) yes . . . C10 C11 C12 119.7(7) yes . . . C7 C12 C11 121.2(6) yes . . . P1 C13 C14 108.4(5) yes . . . P1 C13 C18 113.7(5) yes . . . C14 C13 C18 110.9(5) yes . . . C13 C14 C15 112.0(6) yes . . . C14 C15 C16 112.0(6) yes . . . C15 C16 C17 111.1(6) yes . . . C16 C17 C18 112.8(6) yes . . . C13 C18 C17 110.1(6) yes . . . P1 C19 C20 118.5(5) yes . . . P1 C19 C24 113.3(4) yes . . . C20 C19 C24 111.0(5) yes . . . C19 C20 C21 110.7(5) yes . . . C20 C21 C22 110.2(6) yes . . . C21 C22 C23 111.5(6) yes . . . C22 C23 C24 111.6(6) yes . . . C19 C24 C23 110.9(6) yes . . . P1 C25 C26 119.4(5) yes . . . P1 C25 C30 112.5(4) yes . . . C26 C25 C30 108.8(5) yes . . . C25 C26 C27 110.9(6) yes . . . C26 C27 C28 111.4(6) yes . . . C27 C28 C29 110.8(6) yes . . . C28 C29 C30 110.9(6) yes . . . C25 C30 C29 110.6(5) yes . . . Ni1 Ni1 H1 100.88(4) no 3_556 . . P1 Ni1 H1 94.53(6) no . . . Si1 Ni1 H1 157.38(7) no . . . Si1 Ni1 H1 45.63(5) no 3_556 . . Ni1 Si1 H1 106.61(9) no . . 3_556 Ni1 Si1 H1 38.75(5) no 3_556 . 3_556 C1 Si1 H1 108.6(2) no . . 3_556 C7 Si1 H1 95.1(2) no . . 3_556 C1 C2 H2 118.382 no . . . C3 C2 H2 118.382 no . . . C2 C3 H3 120.805 no . . . C4 C3 H3 120.785 no . . . C3 C4 H4 120.003 no . . . C5 C4 H4 120.006 no . . . C4 C5 H5 119.530 no . . . C6 C5 H5 119.533 no . . . C1 C6 H6 119.652 no . . . C5 C6 H6 119.638 no . . . C7 C8 H7 119.161 no . . . C9 C8 H7 119.166 no . . . C8 C9 H8 120.963 no . . . C10 C9 H8 120.970 no . . . C9 C10 H9 119.026 no . . . C11 C10 H9 119.015 no . . . C10 C11 H10 120.157 no . . . C12 C11 H10 120.144 no . . . C7 C12 H11 119.413 no . . . C11 C12 H11 119.402 no . . . P1 C13 H12 107.892 no . . . C14 C13 H12 107.894 no . . . C18 C13 H12 107.897 no . . . C13 C14 H13 109.202 no . . . C13 C14 H14 109.196 no . . . C15 C14 H13 109.208 no . . . C15 C14 H14 109.204 no . . . H13 C14 H14 107.897 no . . . C14 C15 H15 109.217 no . . . C14 C15 H16 109.212 no . . . C16 C15 H15 109.215 no . . . C16 C15 H16 109.218 no . . . H15 C15 H16 107.916 no . . . C15 C16 H17 109.413 no . . . C15 C16 H18 109.423 no . . . C17 C16 H17 109.435 no . . . C17 C16 H18 109.432 no . . . H17 C16 H18 108.028 no . . . C16 C17 H19 109.012 no . . . C16 C17 H20 109.024 no . . . C18 C17 H19 109.015 no . . . C18 C17 H20 109.023 no . . . H19 C17 H20 107.792 no . . . C13 C18 H21 109.649 no . . . C13 C18 H22 109.644 no . . . C17 C18 H21 109.642 no . . . C17 C18 H22 109.636 no . . . H21 C18 H22 108.152 no . . . P1 C19 H23 95.563 no . . . C20 C19 H23 114.910 no . . . C24 C19 H23 101.331 no . . . C19 C20 H24 109.505 no . . . C19 C20 H25 109.511 no . . . C21 C20 H24 109.509 no . . . C21 C20 H25 109.500 no . . . H24 C20 H25 108.069 no . . . C20 C21 H26 109.616 no . . . C20 C21 H27 109.627 no . . . C22 C21 H26 109.610 no . . . C22 C21 H27 109.618 no . . . H26 C21 H27 108.141 no . . . C21 C22 H28 109.331 no . . . C21 C22 H29 109.328 no . . . C23 C22 H28 109.328 no . . . C23 C22 H29 109.328 no . . . H28 C22 H29 107.968 no . . . C22 C23 H30 109.294 no . . . C22 C23 H31 109.294 no . . . C24 C23 H30 109.306 no . . . C24 C23 H31 109.302 no . . . H30 C23 H31 107.956 no . . . C19 C24 H32 109.453 no . . . C19 C24 H33 109.448 no . . . C23 C24 H32 109.456 no . . . C23 C24 H33 109.443 no . . . H32 C24 H33 108.046 no . . . P1 C25 H34 104.935 no . . . C26 C25 H34 104.936 no . . . C30 C25 H34 104.937 no . . . C25 C26 H35 109.447 no . . . C25 C26 H36 109.449 no . . . C27 C26 H35 109.458 no . . . C27 C26 H36 109.453 no . . . H35 C26 H36 108.046 no . . . C26 C27 H37 109.346 no . . . C26 C27 H38 109.355 no . . . C28 C27 H37 109.347 no . . . C28 C27 H38 109.344 no . . . H37 C27 H38 107.979 no . . . C27 C28 H39 109.483 no . . . C27 C28 H40 109.472 no . . . C29 C28 H39 109.476 no . . . C29 C28 H40 109.467 no . . . H39 C28 H40 108.062 no . . . C28 C29 H41 109.464 no . . . C28 C29 H42 109.467 no . . . C30 C29 H41 109.465 no . . . C30 C29 H42 109.470 no . . . H41 C29 H42 108.046 no . . . C25 C30 H43 109.523 no . . . C25 C30 H44 109.519 no . . . C29 C30 H43 109.524 no . . . C29 C30 H44 109.521 no . . . H43 C30 H44 108.077 no . . . Ni1 H1 Si1 95.62(7) no . . 3_556 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================