# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Michael Hill' _publ_contact_author_address ; Claverton Down Bath BA2 7AY ; _publ_contact_author_email m.s.hill@bath.ac.uk _publ_author_name 'Michael Hill' # Attachment 'h10msh1-compound-1.cif' data_h10msh1 _database_code_depnum_ccdc_archive 'CCDC 782694' #TrackingRef 'h10msh1-compound-1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H48 B4 N5 Sc Si2' _chemical_formula_sum 'C12 H48 B4 N5 Sc Si2' _chemical_formula_weight 406.93 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' B B 0.0013 0.0007 '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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' 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 8.3019(3) _cell_length_b 28.6721(11) _cell_length_c 11.4062(4) _cell_angle_alpha 90.00 _cell_angle_beta 108.784(2) _cell_angle_gamma 90.00 _cell_volume 2570.44(16) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 51012 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 27.485 _exptl_crystal_description 'square plate' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.052 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 896 _exptl_absorpt_coefficient_mu 0.385 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8309 _exptl_absorpt_correction_T_max 0.9625 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Nonius Kappa CCD' _diffrn_measurement_method '537 1.4 degree images with \f and \w scans' _diffrn_standards_number 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 26767 _diffrn_reflns_av_R_equivalents 0.0701 _diffrn_reflns_av_sigmaI/netI 0.0475 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.96 _diffrn_reflns_theta_max 27.53 _reflns_number_total 5661 _reflns_number_gt 4334 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinski & Minor, 1997)' _computing_data_reduction ; DENZO-SCALEPACK Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data Collected in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press. ; _computing_structure_solution ; SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119 ; _computing_structure_refinement ; SHELXL97 -Program for Crystal Structure Analysis (Release 97-2). Sheldrick, G.M., Institut f\"ur Anorganische Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998 ; _computing_molecular_graphics 'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material ; WinGX publication routines, Farrugia, L. J., J. Appl. Crystallogr., 1999, 32, 837-838 ; _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^)+(0.0461P)^2^+1.6834P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5661 _refine_ls_number_parameters 277 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0746 _refine_ls_R_factor_gt 0.0515 _refine_ls_wR_factor_ref 0.1262 _refine_ls_wR_factor_gt 0.1161 _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_restrained_S_all 1.116 _refine_ls_shift/su_max 0.001 _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 Sc Sc 0.00426(6) 0.143999(14) 0.62627(4) 0.02487(12) Uani 1 1 d . . . Si1 Si 0.14778(11) 0.08764(3) 0.89601(7) 0.0412(2) Uani 1 1 d . . . H1 H 0.310(4) 0.1075(11) 0.894(3) 0.068(10) Uiso 1 1 d . . . Si2 Si -0.22346(10) 0.08304(2) 0.75030(7) 0.03747(19) Uani 1 1 d . . . H2 H -0.338(3) 0.1051(9) 0.644(2) 0.043(7) Uiso 1 1 d . . . N1 N 0.2843(3) 0.23056(7) 0.75676(18) 0.0306(4) Uani 1 1 d . . . N2 N -0.0505(2) 0.21662(6) 0.68084(18) 0.0282(4) Uani 1 1 d . . . N3 N -0.2233(3) 0.10756(7) 0.34750(18) 0.0337(5) Uani 1 1 d . . . N4 N 0.0961(3) 0.09826(6) 0.50176(18) 0.0299(4) Uani 1 1 d . . . N5 N -0.0212(3) 0.10298(7) 0.76705(18) 0.0317(5) Uani 1 1 d . . . B1 B 0.2879(4) 0.18800(10) 0.6707(3) 0.0329(6) Uani 1 1 d . . . H10D H 0.263(4) 0.1541(10) 0.715(3) 0.048(8) Uiso 1 1 d . . . H10E H 0.408(4) 0.1844(9) 0.653(2) 0.047(8) Uiso 1 1 d . . . H10F H 0.176(3) 0.1917(8) 0.579(2) 0.030(6) Uiso 1 1 d . . . B2 B 0.1111(4) 0.23059(10) 0.7912(3) 0.0314(6) Uani 1 1 d . . . H20A H 0.124(3) 0.2038(9) 0.863(2) 0.039(7) Uiso 1 1 d . . . H20B H 0.087(3) 0.2668(9) 0.822(2) 0.038(7) Uiso 1 1 d . . . B3 B -0.2268(4) 0.15595(10) 0.4127(3) 0.0359(6) Uani 1 1 d . . . H40A H -0.067(4) 0.0450(10) 0.379(3) 0.046(8) Uiso 1 1 d . . . H40B H -0.131(4) 0.0652(10) 0.504(3) 0.053(8) Uiso 1 1 d . . . B4 B -0.0798(4) 0.07448(9) 0.4348(3) 0.0340(6) Uani 1 1 d . . . H30A H -0.087(3) 0.1735(8) 0.438(2) 0.035(7) Uiso 1 1 d . . . H30B H -0.256(4) 0.1472(9) 0.500(3) 0.041(7) Uiso 1 1 d . . . H30C H -0.331(4) 0.1797(10) 0.357(3) 0.048(8) Uiso 1 1 d . . . C1 C 0.4275(3) 0.22583(10) 0.8747(2) 0.0422(6) Uani 1 1 d . . . H1A H 0.5358 0.2272 0.8575 0.063 Uiso 1 1 calc R . . H1B H 0.4185 0.1959 0.9135 0.063 Uiso 1 1 calc R . . H1C H 0.4227 0.2513 0.9307 0.063 Uiso 1 1 calc R . . C2 C 0.3126(4) 0.27456(9) 0.6970(3) 0.0399(6) Uani 1 1 d . . . H2A H 0.3016 0.3012 0.7477 0.060 Uiso 1 1 calc R . . H2B H 0.2279 0.2771 0.6145 0.060 Uiso 1 1 calc R . . H2C H 0.4270 0.2743 0.6896 0.060 Uiso 1 1 calc R . . C3 C -0.1014(3) 0.25195(8) 0.5802(2) 0.0376(6) Uani 1 1 d . . . H3A H -0.2156 0.2447 0.5242 0.056 Uiso 1 1 calc R . . H3B H -0.0205 0.2515 0.5338 0.056 Uiso 1 1 calc R . . H3C H -0.1017 0.2830 0.6162 0.056 Uiso 1 1 calc R . . C4 C -0.1917(3) 0.21402(9) 0.7343(3) 0.0391(6) Uani 1 1 d . . . H4A H -0.2087 0.2447 0.7661 0.059 Uiso 1 1 calc R . . H4B H -0.1630 0.1913 0.8020 0.059 Uiso 1 1 calc R . . H4C H -0.2964 0.2043 0.6700 0.059 Uiso 1 1 calc R . . C5 C -0.3891(4) 0.08332(11) 0.3269(3) 0.0502(7) Uani 1 1 d . . . H5A H -0.4813 0.1024 0.2731 0.075 Uiso 1 1 calc R . . H5B H -0.4078 0.0786 0.4066 0.075 Uiso 1 1 calc R . . H5C H -0.3870 0.0530 0.2875 0.075 Uiso 1 1 calc R . . C6 C -0.2062(4) 0.11520(11) 0.2227(2) 0.0509(8) Uani 1 1 d . . . H6A H -0.1980 0.0850 0.1847 0.076 Uiso 1 1 calc R . . H6B H -0.1035 0.1335 0.2310 0.076 Uiso 1 1 calc R . . H6C H -0.3061 0.1321 0.1703 0.076 Uiso 1 1 calc R . . C7 C 0.1875(4) 0.11745(9) 0.4207(2) 0.0379(6) Uani 1 1 d . . . H7A H 0.3035 0.1260 0.4710 0.057 Uiso 1 1 calc R . . H7B H 0.1276 0.1452 0.3779 0.057 Uiso 1 1 calc R . . H7C H 0.1919 0.0939 0.3596 0.057 Uiso 1 1 calc R . . C8 C 0.2069(4) 0.06143(8) 0.5796(2) 0.0386(6) Uani 1 1 d . . . H8A H 0.2312 0.0376 0.5260 0.058 Uiso 1 1 calc R . . H8B H 0.1485 0.0470 0.6326 0.058 Uiso 1 1 calc R . . H8C H 0.3138 0.0755 0.6313 0.058 Uiso 1 1 calc R . . C9 C 0.1913(6) 0.02357(12) 0.9120(3) 0.0810(13) Uani 1 1 d . . . H9A H 0.0979 0.0078 0.9309 0.122 Uiso 1 1 calc R . . H9B H 0.2980 0.0180 0.9791 0.122 Uiso 1 1 calc R . . H9C H 0.2007 0.0113 0.8342 0.122 Uiso 1 1 calc R . . C10 C 0.1269(4) 0.10761(12) 1.0456(3) 0.0588(8) Uani 1 1 d . . . H10A H 0.0912 0.1404 1.0385 0.088 Uiso 1 1 calc R . . H10B H 0.2368 0.1045 1.1112 0.088 Uiso 1 1 calc R . . H10C H 0.0417 0.0885 1.0660 0.088 Uiso 1 1 calc R . . C11 C -0.2553(5) 0.01928(11) 0.7218(3) 0.0645(10) Uani 1 1 d . . . H11A H -0.1959 0.0092 0.6646 0.097 Uiso 1 1 calc R . . H11B H -0.3771 0.0126 0.6855 0.097 Uiso 1 1 calc R . . H11C H -0.2096 0.0024 0.8003 0.097 Uiso 1 1 calc R . . C12 C -0.3032(4) 0.09790(11) 0.8810(3) 0.0495(7) Uani 1 1 d . . . H12A H -0.2469 0.0780 0.9523 0.074 Uiso 1 1 calc R . . H12B H -0.4264 0.0928 0.8554 0.074 Uiso 1 1 calc R . . H12C H -0.2782 0.1307 0.9039 0.074 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sc 0.0249(2) 0.0269(2) 0.0266(2) 0.00011(16) 0.01357(18) 0.00114(17) Si1 0.0410(5) 0.0456(4) 0.0431(4) 0.0111(3) 0.0221(4) 0.0075(3) Si2 0.0412(5) 0.0418(4) 0.0358(4) 0.0017(3) 0.0213(3) -0.0043(3) N1 0.0247(11) 0.0353(10) 0.0328(11) -0.0048(8) 0.0108(9) -0.0055(8) N2 0.0228(10) 0.0295(9) 0.0343(11) -0.0040(8) 0.0122(9) 0.0006(8) N3 0.0353(12) 0.0399(11) 0.0261(10) -0.0036(8) 0.0099(9) -0.0065(9) N4 0.0346(12) 0.0284(9) 0.0313(11) -0.0012(8) 0.0171(9) 0.0019(8) N5 0.0387(12) 0.0316(10) 0.0327(11) 0.0013(8) 0.0223(10) 0.0009(9) B1 0.0267(15) 0.0368(14) 0.0375(15) -0.0063(11) 0.0134(13) -0.0011(11) B2 0.0268(15) 0.0368(14) 0.0324(15) -0.0048(11) 0.0120(12) -0.0024(11) B3 0.0331(16) 0.0380(14) 0.0352(15) -0.0018(12) 0.0091(13) 0.0040(12) B4 0.0398(17) 0.0314(13) 0.0350(15) 0.0006(11) 0.0178(14) -0.0039(11) C1 0.0301(15) 0.0544(16) 0.0386(15) -0.0079(12) 0.0061(12) -0.0065(12) C2 0.0375(15) 0.0382(13) 0.0469(16) -0.0029(11) 0.0179(13) -0.0120(11) C3 0.0338(15) 0.0333(12) 0.0424(15) -0.0021(10) 0.0077(12) 0.0067(10) C4 0.0279(14) 0.0409(13) 0.0553(17) -0.0145(12) 0.0228(13) -0.0022(11) C5 0.0404(17) 0.0574(17) 0.0495(17) -0.0092(13) 0.0099(14) -0.0156(13) C6 0.067(2) 0.0580(17) 0.0283(14) 0.0012(12) 0.0155(14) -0.0043(15) C7 0.0422(16) 0.0379(13) 0.0447(15) -0.0032(11) 0.0294(13) -0.0015(11) C8 0.0422(16) 0.0341(12) 0.0411(15) -0.0018(10) 0.0157(13) 0.0098(11) C9 0.134(4) 0.060(2) 0.052(2) 0.0157(16) 0.033(2) 0.044(2) C10 0.059(2) 0.069(2) 0.0389(16) -0.0069(14) 0.0026(15) 0.0048(16) C11 0.085(3) 0.0495(17) 0.076(2) -0.0115(16) 0.049(2) -0.0254(17) C12 0.0425(17) 0.0683(19) 0.0471(17) 0.0004(14) 0.0277(15) 0.0009(14) _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 Sc N5 2.0555(19) . ? Sc N4 2.2393(18) . ? Sc N2 2.2608(18) . ? Sc B1 2.574(3) . ? Sc B3 2.593(3) . ? Sc B4 2.872(3) . ? Sc Si2 3.2175(8) . ? Sc H10D 2.08(3) . ? Sc H10F 2.16(2) . ? Sc H30A 2.20(2) . ? Sc H30B 2.18(3) . ? Si1 N5 1.731(2) . ? Si1 C10 1.860(3) . ? Si1 C9 1.870(3) . ? Si1 H1 1.47(3) . ? Si2 N5 1.725(2) . ? Si2 C11 1.861(3) . ? Si2 C12 1.864(3) . ? Si2 H2 1.43(3) . ? N1 C1 1.487(3) . ? N1 C2 1.488(3) . ? N1 B1 1.572(3) . ? N1 B2 1.608(3) . ? N2 C3 1.487(3) . ? N2 C4 1.487(3) . ? N2 B2 1.567(3) . ? N3 C6 1.492(3) . ? N3 C5 1.492(3) . ? N3 B3 1.579(3) . ? N3 B4 1.595(4) . ? N4 C7 1.478(3) . ? N4 C8 1.491(3) . ? N4 B4 1.569(4) . ? B1 H10D 1.15(3) . ? B1 H10E 1.08(3) . ? B1 H10F 1.16(2) . ? B2 H20A 1.10(3) . ? B2 H20B 1.13(2) . ? B3 H30A 1.21(3) . ? B3 H30B 1.13(3) . ? B3 H30C 1.12(3) . ? B4 H40A 1.09(3) . ? B4 H40B 1.05(3) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? 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 N5 Sc N4 107.58(7) . . ? N5 Sc N2 103.38(7) . . ? N4 Sc N2 148.60(7) . . ? N5 Sc B1 116.38(9) . . ? N4 Sc B1 86.30(8) . . ? N2 Sc B1 75.32(8) . . ? N5 Sc B3 125.34(10) . . ? N4 Sc B3 77.38(8) . . ? N2 Sc B3 89.05(8) . . ? B1 Sc B3 118.26(10) . . ? N5 Sc B4 97.81(8) . . ? N4 Sc B4 32.90(8) . . ? N2 Sc B4 145.83(8) . . ? B1 Sc B4 118.23(9) . . ? B3 Sc B4 56.78(9) . . ? N5 Sc Si2 28.70(6) . . ? N4 Sc Si2 109.20(5) . . ? N2 Sc Si2 100.40(5) . . ? B1 Sc Si2 144.04(7) . . ? B3 Sc Si2 97.08(7) . . ? B4 Sc Si2 85.64(6) . . ? N5 Sc H10D 92.8(8) . . ? N4 Sc H10D 83.2(8) . . ? N2 Sc H10D 90.3(8) . . ? B1 Sc H10D 25.8(8) . . ? B3 Sc H10D 140.8(8) . . ? B4 Sc H10D 115.3(8) . . ? Si2 Sc H10D 121.5(8) . . ? N5 Sc H10F 143.0(7) . . ? N4 Sc H10F 80.0(6) . . ? N2 Sc H10F 72.1(6) . . ? B1 Sc H10F 26.6(6) . . ? B3 Sc H10F 91.6(7) . . ? B4 Sc H10F 105.5(6) . . ? Si2 Sc H10F 168.5(6) . . ? H10D Sc H10F 51.3(10) . . ? N5 Sc H30A 153.0(7) . . ? N4 Sc H30A 71.8(6) . . ? N2 Sc H30A 83.0(6) . . ? B1 Sc H30A 90.6(7) . . ? B3 Sc H30A 27.7(7) . . ? B4 Sc H30A 66.6(6) . . ? Si2 Sc H30A 124.8(7) . . ? H10D Sc H30A 113.5(10) . . ? H10F Sc H30A 64.0(9) . . ? N5 Sc H30B 102.1(7) . . ? N4 Sc H30B 94.3(7) . . ? N2 Sc H30B 84.1(7) . . ? B1 Sc H30B 139.4(7) . . ? B3 Sc H30B 25.5(7) . . ? B4 Sc H30B 65.2(7) . . ? Si2 Sc H30B 73.4(7) . . ? H10D Sc H30B 164.9(11) . . ? H10F Sc H30B 113.6(10) . . ? H30A Sc H30B 51.9(10) . . ? N5 Si1 C10 114.32(13) . . ? N5 Si1 C9 114.25(15) . . ? C10 Si1 C9 106.57(16) . . ? N5 Si1 H1 112.5(13) . . ? C10 Si1 H1 104.8(12) . . ? C9 Si1 H1 103.4(13) . . ? N5 Si2 C11 115.05(14) . . ? N5 Si2 C12 114.78(12) . . ? C11 Si2 C12 107.28(14) . . ? N5 Si2 Sc 34.91(7) . . ? C11 Si2 Sc 121.83(10) . . ? C12 Si2 Sc 129.60(10) . . ? N5 Si2 H2 107.7(11) . . ? C11 Si2 H2 105.5(11) . . ? C12 Si2 H2 105.7(11) . . ? Sc Si2 H2 73.0(11) . . ? C1 N1 C2 107.05(19) . . ? C1 N1 B1 108.9(2) . . ? C2 N1 B1 109.55(19) . . ? C1 N1 B2 107.26(19) . . ? C2 N1 B2 113.38(19) . . ? B1 N1 B2 110.56(18) . . ? C3 N2 C4 106.6(2) . . ? C3 N2 B2 113.76(19) . . ? C4 N2 B2 105.50(19) . . ? C3 N2 Sc 116.58(14) . . ? C4 N2 Sc 108.76(14) . . ? B2 N2 Sc 105.11(14) . . ? C6 N3 C5 106.5(2) . . ? C6 N3 B3 110.0(2) . . ? C5 N3 B3 109.1(2) . . ? C6 N3 B4 113.7(2) . . ? C5 N3 B4 106.7(2) . . ? B3 N3 B4 110.60(19) . . ? C7 N4 C8 107.05(19) . . ? C7 N4 B4 116.2(2) . . ? C8 N4 B4 106.33(19) . . ? C7 N4 Sc 121.78(14) . . ? C8 N4 Sc 107.94(14) . . ? B4 N4 Sc 96.29(14) . . ? Si2 N5 Si1 120.24(11) . . ? Si2 N5 Sc 116.39(11) . . ? Si1 N5 Sc 123.36(11) . . ? N1 B1 Sc 107.65(16) . . ? N1 B1 H10D 110.0(14) . . ? Sc B1 H10D 52.1(14) . . ? N1 B1 H10E 113.2(15) . . ? Sc B1 H10E 139.0(14) . . ? H10D B1 H10E 108(2) . . ? N1 B1 H10F 108.7(12) . . ? Sc B1 H10F 56.6(12) . . ? H10D B1 H10F 105.5(18) . . ? H10E B1 H10F 111.0(19) . . ? N2 B2 N1 113.90(19) . . ? N2 B2 H20A 105.7(14) . . ? N1 B2 H20A 107.4(14) . . ? N2 B2 H20B 106.7(14) . . ? N1 B2 H20B 109.8(14) . . ? H20A B2 H20B 113.4(19) . . ? N3 B3 Sc 101.87(16) . . ? N3 B3 H30A 108.5(12) . . ? Sc B3 H30A 57.7(12) . . ? N3 B3 H30B 105.3(13) . . ? Sc B3 H30B 56.3(14) . . ? H30A B3 H30B 109.9(18) . . ? N3 B3 H30C 113.4(14) . . ? Sc B3 H30C 144.3(14) . . ? H30A B3 H30C 112.8(19) . . ? H30B B3 H30C 106.6(19) . . ? N4 B4 N3 115.85(19) . . ? N4 B4 Sc 50.81(11) . . ? N3 B4 Sc 90.69(14) . . ? N4 B4 H40A 111.9(15) . . ? N3 B4 H40A 106.9(15) . . ? Sc B4 H40A 160.5(15) . . ? N4 B4 H40B 106.5(16) . . ? N3 B4 H40B 102.7(16) . . ? Sc B4 H40B 70.1(16) . . ? H40A B4 H40B 113(2) . . ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 H2A 109.5 . . ? N1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? N1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N2 C3 H3A 109.5 . . ? N2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? N2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N2 C4 H4A 109.5 . . ? N2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N3 C5 H5A 109.5 . . ? N3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? N3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N3 C6 H6A 109.5 . . ? N3 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N3 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N4 C7 H7A 109.5 . . ? N4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? N4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N4 C8 H8A 109.5 . . ? N4 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? N4 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? 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 . . ? Si2 C11 H11A 109.5 . . ? Si2 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Si2 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Si2 C12 H12A 109.5 . . ? Si2 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Si2 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.957 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 0.377 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.055