# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Zhongbao Jian' _publ_contact_author_email zbjian@ciac.jl.cn loop_ _publ_author_name 'Zhongbao Jian' 'Dongmei Cui' data_1 _database_code_depnum_ccdc_archive 'CCDC 837822' #TrackingRef '1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H55 N2 O Sc Si2' _chemical_formula_weight 572.91 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 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.5704(11) _cell_length_b 11.4058(7) _cell_length_c 19.3785(12) _cell_angle_alpha 90.00 _cell_angle_beta 107.0320(10) _cell_angle_gamma 90.00 _cell_volume 3501.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 185(2) _cell_measurement_reflns_used 3150 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 22.84 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.087 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248 _exptl_absorpt_coefficient_mu 0.302 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9256 _exptl_absorpt_correction_T_max 0.9763 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 185(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX 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 20395 _diffrn_reflns_av_R_equivalents 0.0479 _diffrn_reflns_av_sigmaI/netI 0.0517 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 25.05 _reflns_number_total 6177 _reflns_number_gt 4369 _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^)+(0.0699P)^2^+0.6595P] 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 6177 _refine_ls_number_parameters 351 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.0829 _refine_ls_R_factor_gt 0.0530 _refine_ls_wR_factor_ref 0.1407 _refine_ls_wR_factor_gt 0.1251 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.080 _refine_ls_shift/su_max 0.005 _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 C1 C 0.2210(2) 0.4778(3) 0.47793(18) 0.0426(8) Uani 1 1 d . . . H1 H 0.1668 0.4543 0.4485 0.051 Uiso 1 1 calc R . . C2 C 0.2576(2) 0.4145(3) 0.53862(19) 0.0502(9) Uani 1 1 d . . . H2 H 0.2298 0.3485 0.5511 0.060 Uiso 1 1 calc R . . C3 C 0.3362(2) 0.4487(3) 0.58157(18) 0.0505(9) Uani 1 1 d . . . H3 H 0.3634 0.4067 0.6244 0.061 Uiso 1 1 calc R . . C4 C 0.3745(2) 0.5442(3) 0.56144(17) 0.0423(8) Uani 1 1 d . . . H4 H 0.4286 0.5687 0.5904 0.051 Uiso 1 1 calc R . . C5 C 0.33404(18) 0.6050(2) 0.49876(15) 0.0316(7) Uani 1 1 d . . . C6 C 0.37385(18) 0.7105(2) 0.47461(17) 0.0355(7) Uani 1 1 d . . . H6 H 0.3814 0.7719 0.5128 0.043 Uiso 1 1 calc R . . C7 C 0.46085(19) 0.6800(3) 0.4687(2) 0.0523(9) Uani 1 1 d . . . H7A H 0.4562 0.6144 0.4351 0.078 Uiso 1 1 calc R . . H7B H 0.4978 0.6577 0.5164 0.078 Uiso 1 1 calc R . . H7C H 0.4846 0.7482 0.4509 0.078 Uiso 1 1 calc R . . C8 C 0.34776(16) 0.8618(2) 0.38299(15) 0.0298(6) Uani 1 1 d . . . C9 C 0.34772(17) 0.9712(2) 0.41805(16) 0.0322(7) Uani 1 1 d . . . C10 C 0.37365(19) 1.0716(3) 0.38985(18) 0.0421(8) Uani 1 1 d . . . H10 H 0.3740 1.1445 0.4136 0.051 Uiso 1 1 calc R . . C11 C 0.3989(2) 1.0675(3) 0.32810(19) 0.0468(8) Uani 1 1 d . . . H11 H 0.4150 1.1372 0.3088 0.056 Uiso 1 1 calc R . . C12 C 0.40051(19) 0.9619(3) 0.29494(18) 0.0441(8) Uani 1 1 d . . . H12 H 0.4188 0.9596 0.2528 0.053 Uiso 1 1 calc R . . C13 C 0.37631(18) 0.8579(2) 0.32083(17) 0.0349(7) Uani 1 1 d . . . C14 C 0.31918(18) 0.9834(2) 0.48573(16) 0.0371(7) Uani 1 1 d . . . H14 H 0.2942 0.9066 0.4938 0.045 Uiso 1 1 calc R . . C15 C 0.2512(2) 1.0772(3) 0.4779(2) 0.0568(10) Uani 1 1 d . . . H15A H 0.2752 1.1545 0.4736 0.085 Uiso 1 1 calc R . . H15B H 0.2307 1.0760 0.5204 0.085 Uiso 1 1 calc R . . H15C H 0.2043 1.0614 0.4346 0.085 Uiso 1 1 calc R . . C16 C 0.3935(2) 1.0081(3) 0.55176(19) 0.0597(10) Uani 1 1 d . . . H16A H 0.4384 0.9508 0.5542 0.090 Uiso 1 1 calc R . . H16B H 0.3753 1.0020 0.5954 0.090 Uiso 1 1 calc R . . H16C H 0.4149 1.0873 0.5483 0.090 Uiso 1 1 calc R . . C17 C 0.3810(2) 0.7450(3) 0.28108(18) 0.0446(8) Uani 1 1 d . . . H17 H 0.3604 0.6801 0.3061 0.053 Uiso 1 1 calc R . . C18 C 0.3254(3) 0.7482(3) 0.20267(19) 0.0608(10) Uani 1 1 d . . . H18A H 0.2668 0.7641 0.2014 0.091 Uiso 1 1 calc R . . H18B H 0.3284 0.6723 0.1798 0.091 Uiso 1 1 calc R . . H18C H 0.3453 0.8100 0.1766 0.091 Uiso 1 1 calc R . . C19 C 0.4724(2) 0.7169(4) 0.2832(2) 0.0741(13) Uani 1 1 d . . . H19A H 0.4929 0.7766 0.2561 0.111 Uiso 1 1 calc R . . H19B H 0.4745 0.6397 0.2616 0.111 Uiso 1 1 calc R . . H19C H 0.5082 0.7164 0.3335 0.111 Uiso 1 1 calc R . . C20 C 0.07698(19) 0.6862(3) 0.38496(19) 0.0457(8) Uani 1 1 d . . . H20A H 0.0324 0.6977 0.3386 0.055 Uiso 1 1 calc R . . H20B H 0.0695 0.6054 0.4007 0.055 Uiso 1 1 calc R . . C21 C -0.0455(2) 0.7257(4) 0.4759(2) 0.0789(13) Uani 1 1 d . . . H21A H -0.0949 0.7218 0.4331 0.118 Uiso 1 1 calc R . . H21B H -0.0574 0.7788 0.5115 0.118 Uiso 1 1 calc R . . H21C H -0.0330 0.6473 0.4969 0.118 Uiso 1 1 calc R . . C22 C 0.1371(2) 0.7967(4) 0.5342(2) 0.0674(11) Uani 1 1 d . . . H22A H 0.1519 0.7192 0.5561 0.101 Uiso 1 1 calc R . . H22B H 0.1200 0.8479 0.5680 0.101 Uiso 1 1 calc R . . H22C H 0.1861 0.8306 0.5230 0.101 Uiso 1 1 calc R . . C23 C 0.0177(3) 0.9297(4) 0.4079(2) 0.0748(12) Uani 1 1 d . . . H23A H 0.0666 0.9659 0.3977 0.112 Uiso 1 1 calc R . . H23B H -0.0012 0.9793 0.4414 0.112 Uiso 1 1 calc R . . H23C H -0.0282 0.9212 0.3628 0.112 Uiso 1 1 calc R . . C24 C 0.1912(2) 0.5419(3) 0.27369(17) 0.0435(8) Uani 1 1 d . . . H24A H 0.1304 0.5222 0.2562 0.052 Uiso 1 1 calc R . . H24B H 0.2041 0.5824 0.2330 0.052 Uiso 1 1 calc R . . C25 C 0.1845(3) 0.2836(3) 0.3112(2) 0.0705(12) Uani 1 1 d . . . H25A H 0.1819 0.3026 0.3598 0.106 Uiso 1 1 calc R . . H25B H 0.2125 0.2077 0.3120 0.106 Uiso 1 1 calc R . . H25C H 0.1271 0.2795 0.2780 0.106 Uiso 1 1 calc R . . C26 C 0.2568(3) 0.3472(4) 0.1917(2) 0.0790(13) Uani 1 1 d . . . H26A H 0.2010 0.3427 0.1560 0.118 Uiso 1 1 calc R . . H26B H 0.2830 0.2694 0.1980 0.118 Uiso 1 1 calc R . . H26C H 0.2923 0.4022 0.1747 0.118 Uiso 1 1 calc R . . C27 C 0.3547(2) 0.4056(3) 0.3435(2) 0.0587(10) Uani 1 1 d . . . H27A H 0.3861 0.4694 0.3292 0.088 Uiso 1 1 calc R . . H27B H 0.3834 0.3310 0.3418 0.088 Uiso 1 1 calc R . . H27C H 0.3520 0.4194 0.3926 0.088 Uiso 1 1 calc R . . N1 N 0.25752(15) 0.57230(19) 0.45733(13) 0.0327(6) Uani 1 1 d . . . N2 N 0.31626(14) 0.75822(18) 0.40781(12) 0.0285(5) Uani 1 1 d . . . Sc1 Sc 0.19955(3) 0.68278(4) 0.35612(3) 0.03033(17) Uani 1 1 d . . . Si1 Si 0.04779(6) 0.78194(9) 0.44924(5) 0.0475(3) Uani 1 1 d . . . Si2 Si 0.24525(6) 0.39969(7) 0.27999(5) 0.0417(2) Uani 1 1 d . . . O1 O 0.15215(13) 0.81835(16) 0.27257(11) 0.0412(5) Uani 1 1 d D E . C28 C 0.0807(2) 0.7887(3) 0.20959(19) 0.0609(10) Uani 1 1 d D . . H28A H 0.0364 0.7464 0.2258 0.073 Uiso 0.50 1 d P A 1 H28B H 0.0988 0.7369 0.1764 0.073 Uiso 0.50 1 d P B 1 H28C H 0.0365 0.7468 0.2257 0.073 Uiso 0.50 1 d P C 2 H28D H 0.0992 0.7367 0.1766 0.073 Uiso 0.50 1 d P D 2 C29A C 0.0570(7) 0.8987(7) 0.1650(6) 0.074(4) Uani 0.50 1 d PD E 1 H29A H 0.0511 0.8825 0.1136 0.089 Uiso 0.50 1 calc PR E 1 H29B H 0.0030 0.9308 0.1690 0.089 Uiso 0.50 1 calc PR E 1 C30A C 0.1280(5) 0.9833(6) 0.1957(3) 0.090(3) Uani 0.50 1 d PD E 1 H30A H 0.1069 1.0649 0.1926 0.107 Uiso 0.50 1 calc PR E 1 H30B H 0.1713 0.9777 0.1698 0.107 Uiso 0.50 1 calc PR E 1 C29B C 0.0372(7) 0.9029(7) 0.1812(7) 0.074(4) Uani 0.50 1 d PD E 2 H29C H -0.0180 0.9075 0.1910 0.089 Uiso 0.50 1 calc PR E 2 H29D H 0.0276 0.9082 0.1284 0.089 Uiso 0.50 1 calc PR E 2 C30B C 0.0924(5) 0.9986(5) 0.2180(6) 0.090(3) Uani 0.50 1 d PD E 2 H30C H 0.1137 1.0431 0.1831 0.107 Uiso 0.50 1 calc PR E 2 H30D H 0.0607 1.0531 0.2403 0.107 Uiso 0.50 1 calc PR E 2 C31 C 0.1643(2) 0.9451(3) 0.27470(18) 0.0530(9) Uani 1 1 d D . . H31A H 0.2243 0.9653 0.2864 0.064 Uiso 0.50 1 d P F 1 H31B H 0.1403 0.9810 0.3112 0.064 Uiso 0.50 1 d P G 1 H31C H 0.2245 0.9646 0.2856 0.064 Uiso 0.50 1 d P H 2 H31D H 0.1426 0.9798 0.3133 0.064 Uiso 0.50 1 d P I 2 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 C1 0.0402(18) 0.0344(17) 0.054(2) 0.0028(15) 0.0145(16) -0.0058(14) C2 0.058(2) 0.0379(18) 0.061(2) 0.0159(17) 0.027(2) 0.0019(16) C3 0.060(2) 0.048(2) 0.045(2) 0.0215(16) 0.0176(19) 0.0146(17) C4 0.0407(18) 0.0421(18) 0.0404(19) 0.0053(15) 0.0063(16) 0.0059(15) C5 0.0354(17) 0.0271(14) 0.0327(17) -0.0006(12) 0.0107(14) 0.0043(12) C6 0.0335(17) 0.0288(15) 0.0402(19) -0.0019(13) 0.0045(14) -0.0040(12) C7 0.0347(18) 0.051(2) 0.065(2) 0.0156(18) 0.0044(17) -0.0003(15) C8 0.0224(14) 0.0292(14) 0.0373(17) 0.0023(12) 0.0082(13) 0.0011(11) C9 0.0257(15) 0.0302(15) 0.0409(18) 0.0003(13) 0.0101(14) -0.0004(12) C10 0.0437(19) 0.0280(16) 0.058(2) 0.0000(14) 0.0195(17) -0.0051(13) C11 0.049(2) 0.0354(17) 0.063(2) 0.0105(16) 0.0278(19) -0.0023(15) C12 0.0423(19) 0.0465(19) 0.051(2) 0.0094(16) 0.0254(17) 0.0022(15) C13 0.0289(16) 0.0338(16) 0.0445(19) 0.0044(14) 0.0144(14) 0.0032(13) C14 0.0393(18) 0.0302(15) 0.0444(19) -0.0053(14) 0.0163(15) -0.0042(13) C15 0.064(2) 0.046(2) 0.067(3) -0.0051(18) 0.031(2) 0.0089(17) C16 0.060(2) 0.069(2) 0.051(2) -0.0127(19) 0.0165(19) -0.018(2) C17 0.050(2) 0.0402(18) 0.050(2) -0.0015(16) 0.0255(18) 0.0041(15) C18 0.083(3) 0.060(2) 0.044(2) -0.0066(18) 0.026(2) -0.002(2) C19 0.067(3) 0.073(3) 0.097(3) -0.008(2) 0.047(3) 0.020(2) C20 0.0336(17) 0.0472(19) 0.054(2) -0.0010(16) 0.0089(16) -0.0071(15) C21 0.052(3) 0.116(4) 0.076(3) 0.011(3) 0.031(2) -0.009(2) C22 0.059(2) 0.098(3) 0.046(2) -0.001(2) 0.018(2) -0.017(2) C23 0.080(3) 0.071(3) 0.080(3) -0.003(2) 0.033(3) 0.012(2) C24 0.0475(19) 0.0366(17) 0.0398(19) -0.0030(14) 0.0025(16) 0.0015(14) C25 0.075(3) 0.0362(19) 0.101(4) 0.002(2) 0.027(3) -0.0018(18) C26 0.092(3) 0.080(3) 0.065(3) -0.019(2) 0.022(2) 0.023(2) C27 0.053(2) 0.0381(19) 0.074(3) -0.0090(18) 0.002(2) 0.0093(16) N1 0.0334(14) 0.0291(12) 0.0357(15) 0.0014(11) 0.0102(12) -0.0025(10) N2 0.0273(13) 0.0240(12) 0.0333(14) 0.0026(10) 0.0079(11) -0.0008(10) Sc1 0.0286(3) 0.0257(3) 0.0340(3) 0.0002(2) 0.0050(2) -0.0010(2) Si1 0.0374(5) 0.0612(6) 0.0471(6) 0.0017(5) 0.0174(5) -0.0026(4) Si2 0.0461(6) 0.0304(4) 0.0449(6) -0.0061(4) 0.0078(4) 0.0020(4) O1 0.0431(13) 0.0332(11) 0.0399(13) 0.0053(9) 0.0006(10) 0.0058(9) C28 0.057(2) 0.059(2) 0.048(2) 0.0012(17) -0.0145(19) 0.0051(18) C29A 0.091(6) 0.057(3) 0.055(5) -0.010(3) -0.009(5) 0.038(3) C30A 0.046(5) 0.059(4) 0.136(7) 0.040(4) -0.015(4) 0.028(4) C29B 0.091(6) 0.057(3) 0.055(5) -0.010(3) -0.009(5) 0.038(3) C30B 0.046(5) 0.059(4) 0.136(7) 0.040(4) -0.015(4) 0.028(4) C31 0.050(2) 0.0332(17) 0.069(3) 0.0043(16) 0.0069(19) 0.0082(15) _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 C1 N1 1.353(3) . ? C1 C2 1.362(4) . ? C1 H1 0.9500 . ? C2 C3 1.380(5) . ? C2 H2 0.9500 . ? C3 C4 1.374(4) . ? C3 H3 0.9500 . ? C4 C5 1.389(4) . ? C4 H4 0.9500 . ? C5 N1 1.340(4) . ? C5 C6 1.510(4) . ? C6 N2 1.470(4) . ? C6 C7 1.519(4) . ? C6 H6 1.0000 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C13 1.418(4) . ? C8 C9 1.421(4) . ? C8 N2 1.430(3) . ? C9 C10 1.389(4) . ? C9 C14 1.525(4) . ? C10 C11 1.379(4) . ? C10 H10 0.9500 . ? C11 C12 1.369(4) . ? C11 H11 0.9500 . ? C12 C13 1.392(4) . ? C12 H12 0.9500 . ? C13 C17 1.514(4) . ? C14 C16 1.520(4) . ? C14 C15 1.528(4) . ? C14 H14 1.0000 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.530(5) . ? C17 C19 1.537(5) . ? C17 H17 1.0000 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 Si1 1.825(3) . ? C20 Sc1 2.259(3) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 Si1 1.880(4) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 Si1 1.871(4) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 Si1 1.870(4) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 Si2 1.839(3) . ? C24 Sc1 2.242(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 Si2 1.868(4) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 Si2 1.875(4) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 Si2 1.871(3) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? N1 Sc1 2.292(2) . ? N2 Sc1 2.085(2) . ? Sc1 O1 2.2100(19) . ? O1 C31 1.458(3) . ? O1 C28 1.469(4) . ? C28 C29B 1.512(7) . ? C28 C29A 1.509(7) . ? C28 H28A 1.0039 . ? C28 H28B 0.9824 . ? C28 H28C 0.9997 . ? C28 H28D 0.9841 . ? C29A C30A 1.503(5) . ? C29A H29A 0.9900 . ? C29A H29B 0.9900 . ? C30A C31 1.534(5) . ? C30A H30A 0.9900 . ? C30A H30B 0.9900 . ? C29B C30B 1.468(8) . ? C29B H29C 0.9900 . ? C29B H29D 0.9900 . ? C30B C31 1.494(6) . ? C30B H30C 0.9900 . ? C30B H30D 0.9900 . ? C31 H31A 0.9804 . ? C31 H31B 0.9946 . ? C31 H31C 0.9835 . ? C31 H31D 1.0017 . ? 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 N1 C1 C2 123.5(3) . . ? N1 C1 H1 118.2 . . ? C2 C1 H1 118.2 . . ? C1 C2 C3 118.3(3) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? C4 C3 C2 119.0(3) . . ? C4 C3 H3 120.5 . . ? C2 C3 H3 120.5 . . ? C3 C4 C5 120.0(3) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? N1 C5 C4 121.0(3) . . ? N1 C5 C6 117.3(2) . . ? C4 C5 C6 121.7(3) . . ? N2 C6 C5 109.8(2) . . ? N2 C6 C7 113.8(2) . . ? C5 C6 C7 110.6(2) . . ? N2 C6 H6 107.5 . . ? C5 C6 H6 107.5 . . ? C7 C6 H6 107.5 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C13 C8 C9 118.7(2) . . ? C13 C8 N2 120.4(2) . . ? C9 C8 N2 120.9(2) . . ? C10 C9 C8 119.5(3) . . ? C10 C9 C14 118.2(3) . . ? C8 C9 C14 122.3(2) . . ? C11 C10 C9 121.4(3) . . ? C11 C10 H10 119.3 . . ? C9 C10 H10 119.3 . . ? C12 C11 C10 119.3(3) . . ? C12 C11 H11 120.3 . . ? C10 C11 H11 120.3 . . ? C11 C12 C13 122.2(3) . . ? C11 C12 H12 118.9 . . ? C13 C12 H12 118.9 . . ? C12 C13 C8 118.9(3) . . ? C12 C13 C17 118.6(3) . . ? C8 C13 C17 122.6(3) . . ? C16 C14 C9 111.2(2) . . ? C16 C14 C15 110.2(3) . . ? C9 C14 C15 112.5(3) . . ? C16 C14 H14 107.6 . . ? C9 C14 H14 107.6 . . ? C15 C14 H14 107.6 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C13 C17 C18 112.3(3) . . ? C13 C17 C19 111.2(3) . . ? C18 C17 C19 109.6(3) . . ? C13 C17 H17 107.9 . . ? C18 C17 H17 107.9 . . ? C19 C17 H17 107.9 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? Si1 C20 Sc1 128.05(16) . . ? Si1 C20 H20A 105.3 . . ? Sc1 C20 H20A 105.3 . . ? Si1 C20 H20B 105.3 . . ? Sc1 C20 H20B 105.3 . . ? H20A C20 H20B 106.0 . . ? Si1 C21 H21A 109.5 . . ? Si1 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? Si1 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? Si1 C22 H22A 109.5 . . ? Si1 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? Si1 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? Si1 C23 H23A 109.5 . . ? Si1 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? Si1 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? Si2 C24 Sc1 131.13(17) . . ? Si2 C24 H24A 104.5 . . ? Sc1 C24 H24A 104.5 . . ? Si2 C24 H24B 104.5 . . ? Sc1 C24 H24B 104.5 . . ? H24A C24 H24B 105.6 . . ? Si2 C25 H25A 109.5 . . ? Si2 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? Si2 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? Si2 C26 H26A 109.5 . . ? Si2 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? Si2 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? Si2 C27 H27A 109.5 . . ? Si2 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? Si2 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C5 N1 C1 118.2(3) . . ? C5 N1 Sc1 116.45(17) . . ? C1 N1 Sc1 125.4(2) . . ? C8 N2 C6 113.3(2) . . ? C8 N2 Sc1 123.89(17) . . ? C6 N2 Sc1 122.80(16) . . ? N2 Sc1 O1 98.27(8) . . ? N2 Sc1 C24 119.54(11) . . ? O1 Sc1 C24 92.58(10) . . ? N2 Sc1 C20 130.43(11) . . ? O1 Sc1 C20 90.96(10) . . ? C24 Sc1 C20 108.44(12) . . ? N2 Sc1 N1 73.65(8) . . ? O1 Sc1 N1 168.95(8) . . ? C24 Sc1 N1 97.96(10) . . ? C20 Sc1 N1 88.83(10) . . ? C20 Si1 C22 110.80(17) . . ? C20 Si1 C23 109.72(17) . . ? C22 Si1 C23 109.8(2) . . ? C20 Si1 C21 112.76(18) . . ? C22 Si1 C21 106.92(18) . . ? C23 Si1 C21 106.7(2) . . ? C24 Si2 C25 110.40(17) . . ? C24 Si2 C27 111.80(15) . . ? C25 Si2 C27 108.88(19) . . ? C24 Si2 C26 113.48(17) . . ? C25 Si2 C26 106.1(2) . . ? C27 Si2 C26 105.87(19) . . ? C31 O1 C28 108.8(2) . . ? C31 O1 Sc1 131.02(18) . . ? C28 O1 Sc1 118.33(17) . . ? O1 C28 C29B 106.7(3) . . ? O1 C28 C29A 107.2(3) . . ? O1 C28 H28A 109.6 . . ? C29A C28 H28A 119.2 . . ? O1 C28 H28B 110.9 . . ? C29B C28 H28B 118.9 . . ? C29A C28 H28B 101.7 . . ? H28A C28 H28B 108.0 . . ? O1 C28 H28C 109.7 . . ? C29B C28 H28C 102.1 . . ? C29A C28 H28C 119.0 . . ? H28B C28 H28C 108.1 . . ? O1 C28 H28D 110.5 . . ? C29B C28 H28D 119.2 . . ? H28A C28 H28D 108.0 . . ? H28C C28 H28D 108.2 . . ? C30A C29A C28 105.3(4) . . ? C30A C29A H29A 110.7 . . ? C28 C29A H29A 110.7 . . ? C30A C29A H29B 110.7 . . ? C28 C29A H29B 110.7 . . ? H29A C29A H29B 108.8 . . ? C29A C30A C31 104.2(4) . . ? C29A C30A H30A 110.9 . . ? C31 C30A H30A 110.9 . . ? C29A C30A H30B 110.9 . . ? C31 C30A H30B 110.9 . . ? H30A C30A H30B 108.9 . . ? C28 C29B C30B 107.5(4) . . ? C28 C29B H29C 110.2 . . ? C30B C29B H29C 110.2 . . ? C28 C29B H29D 110.2 . . ? C30B C29B H29D 110.2 . . ? H29C C29B H29D 108.5 . . ? C31 C30B C29B 107.6(4) . . ? C31 C30B H30C 110.2 . . ? C29B C30B H30C 110.2 . . ? C31 C30B H30D 110.2 . . ? C29B C30B H30D 110.2 . . ? H30C C30B H30D 108.5 . . ? O1 C31 C30B 108.1(3) . . ? O1 C31 C30A 104.1(3) . . ? O1 C31 H31A 111.2 . . ? C30B C31 H31A 127.6 . . ? C30A C31 H31A 103.8 . . ? O1 C31 H31B 110.3 . . ? C30A C31 H31B 118.1 . . ? H31A C31 H31B 109.1 . . ? O1 C31 H31C 110.7 . . ? C30B C31 H31C 127.3 . . ? C30A C31 H31C 103.1 . . ? H31B C31 H31C 110.2 . . ? O1 C31 H31D 109.6 . . ? C30B C31 H31D 90.3 . . ? C30A C31 H31D 120.8 . . ? H31A C31 H31D 107.2 . . ? H31C C31 H31D 108.2 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.766 _refine_diff_density_min -0.445 _refine_diff_density_rms 0.057