# CIF-file generated for C24H58N3ScSi3 Pbca q1165 #============================================================================== data_DATNAM #============================================================================== # 0. AUDIT DETAILS _audit_creation_date '2006-10-10 08:58:17' _audit_creation_method ; PLATON option (version :: 210806) SHELXL97-2 & Manual Editing ; _audit_update_record ; ? 2008-05-15 # Formatted by publCIF ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; Drs. A. Meetsma ; _publ_contact_author_address # Address of author for correspondence ; Crystal Structure Center, Chemical Physics, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; _publ_contact_author_email A.Meetsma@rug.nl _publ_contact_author_fax '+31 50 3634441' _publ_contact_author_phone '+31 50 3634368' _publ_requested_journal 'Organometallics' # Publication choise FI, CI or EI for Inorganic # FM, CM or EM for Metal-organic # FO, CO or EO for Organic _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission : 2008-05-15 11:29:17 Consider this CIF submission for deposition of the second X-ray structure of a manuscript to be submitted to : 'Organometallics' (Our Compound_Identification_Code : Q1165) ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE 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 ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Title (type here to add) ; _publ_section_title_footnote . # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address '?' # author name ; # author related footnote ; ; # Address of this author ; 'Meetsma, Auke' ; ? # author related footnote ; ; Crystal Structure Center, Chemical Physics, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; #=============================================================================== # 4. TEXT _publ_section_synopsis . _publ_section_abstract ; (type here to add abstract) ; # Insert blank lines between paragraphs _publ_section_comment ; (type here to add) ; _publ_section_exptl_prep ; (type here to add preparation details) ; _publ_section_exptl_refinement ; (type here to add refinement details) ; # Insert blank lines between references _publ_section_references ; Allen, F. H. (2002). Acta Cryst. B58, 380--388. Beurskens, P.T., Beurskens, G., Gelder, R. de, Garc\'ia-Granda, S. Gould, R.O., Isra\"el, & Smits, J.M.M. (1999). The DIRDIF99 program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Bondi, A. (1964). J. Phys. Chem.68, 441--451. Bruker, (2006). SMART, SAINTPLUS, XPREP and SADABS.Software Reference Manual Bruker AXS Inc. Madison, Wisconsin, USA. Hahn, T. (1983). International Tables for Crystallography, Volume A, Space-group symmetry, Kluwer Academic Publishers, Dordrecht, The Netherlands. Le Page, Y. (1987). J. Appl. Cryst.20, 264--269. Le Page, Y. (1988). J. Appl. Cryst.21, 983--984. Meetsma, A. (2006). Extended version of the program PLUTO. University of Groningen, The Netherlands. (unpublished). Sheldrick, G. M. (1997). SHELXL97. Program for Crystal Structure Refinement. University of G\"ottingen, Germany. Spek, A. L. (1988). J. Appl. Cryst.21, 578--579. Spek, A. L. (1990). Acta Cryst. A46 C-34. Spek, A. L. (2003). J. Appl. Cryst.36, 7--13. Wilson, A. J. C. (1992). International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_figure_captions ; Fig. 1. Perspective PLUTO drawing of the molecule illustrating the configuration and the adopted numbering scheme. Fig. 2. Molecular packing viewed down unit cell axes. Fig. 3. Perspective ORTEP drawing of the title compound. Displacement ellipsoids for non-H are represented at the 50% probability level. The H-atoms have been omitted to improve clarity. ; #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H58 N3 Sc Si3' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C24 H58 N3 Sc Si3' _chemical_formula_iupac ? _chemical_formula_weight 517.96 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' N N 0.0061 0.0033 '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' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,z 8 x,1/2-y,1/2+z _cell_length_a 18.668(2) _cell_length_b 17.479(2) _cell_length_c 19.473(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6354.0(12) _cell_formula_units_Z 8 _cell_measurement_temperature 100(1) _cell_measurement_reflns_used 7591 _cell_measurement_theta_min 2.47 _cell_measurement_theta_max 29.01 _cell_special_details ; The final unit cell was obtained from the xyz centroids of 7591 reflections after integration using the SAINTPLUS software package (Bruker, 2000). Reduced cell calculations did not indicate any higher metric lattice symmetry and examination of the finalatomic coordinates of the structure did not yield extra symmetry elements (Spek, 1988; Le Page 1987, 1988) ; _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.24 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.083 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2288 _exptl_absorpt_coefficient_mu 0.360 _exptl_absorpt_correction_type 'Multi-Scan' _exptl_absorpt_process_details '(SADABS, Sheldrick, Bruker, 2006))' _exptl_absorpt_correction_T_min 0.8244 _exptl_absorpt_correction_T_max 0.9172 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'fine focus sealed Siemens Mo tube ' _diffrn_radiation_monochromator 'parallel mounted graphite' _diffrn_radiation_detector ; CCD area-detector ; _diffrn_measurement_device_type ; Bruker Smart Apex; CCD area detector ; _diffrn_measurement_method '\f and \w scans' _diffrn_special_details ; Crystal into the cold nitrogen stream of the low-temparature unit (KRYOFLEX, (Bruker, 2000)). ; _diffrn_detector_area_resol_mean 66.06 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 50937 _diffrn_reflns_av_R_equivalents 0.0407 _diffrn_reflns_av_sigmaI/netI 0.0253 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 27.10 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_reduction_process ; Intensity data were corrected for Lorentz and polarization effects, decay and absorption and reduced to F~o~^2^ using SAINT (Bruker, 2006) and SADABS (Sheldrick, 2006) ; # number of unique reflections _reflns_number_total 6998 _reflns_number_gt 5990 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART, Version 5.624, (Bruker, 2006' _computing_cell_refinement 'SAINTPLUS, Version 6.45, (Bruker, 2006)' _computing_data_reduction 'XPREP, Version 5.1/NT, (Bruker, 2006)' _computing_structure_solution ; DIRDIF-99 (Beurskens et al., 1999) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; PLUTO (Meetsma, 2006) PLATON (Spek, 2003) ; _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _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^)+(0.0427P)^2^+2.8215P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy # heavy,direct,difmap,geom _atom_sites_solution_secondary direct # difmap _atom_sites_solution_hydrogens difmap # geom _refine_ls_hydrogen_treatment refall # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _chemical_absolute_configuration '.' _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6998 _refine_ls_number_parameters 512 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0445 _refine_ls_R_factor_gt 0.0352 _refine_ls_wR_factor_ref 0.0853 _refine_ls_wR_factor_gt 0.0811 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.419 _refine_diff_density_min -0.212 _refine_diff_density_rms 0.057 _vrn_publ_code_frame_time_sec 10.0 _vrn_publ_code_meas_time_hour 10.4 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Sc Sc Uani 0.16542(1) 0.38063(1) 0.18377(1) 1.000 0.0114(1) . . Si1 Si Uani 0.27587(2) 0.33925(2) 0.01963(2) 1.000 0.0160(1) . . Si2 Si Uani 0.03439(2) 0.54315(2) 0.13471(2) 1.000 0.0180(1) . . Si3 Si Uani 0.05186(2) 0.22543(2) 0.11256(2) 1.000 0.0158(1) . . N1 N Uani 0.25269(7) 0.47791(7) 0.21908(6) 1.000 0.0147(3) . . N2 N Uani 0.26999(7) 0.32701(7) 0.24893(6) 1.000 0.0137(3) . . N3 N Uani 0.14801(6) 0.40088(7) 0.31117(6) 1.000 0.0136(3) . . C1 C Uani 0.24633(9) 0.55246(9) 0.18300(9) 1.000 0.0208(5) . . C2 C Uani 0.32535(8) 0.44722(9) 0.20392(9) 1.000 0.0175(4) . . C3 C Uani 0.33091(8) 0.36058(9) 0.21060(8) 1.000 0.0168(4) . . C4 C Uani 0.27920(9) 0.24281(9) 0.24806(8) 1.000 0.0177(4) . . C5 C Uani 0.27126(8) 0.35367(9) 0.32154(8) 1.000 0.0162(4) . . C6 C Uani 0.22208(8) 0.42156(8) 0.33523(8) 1.000 0.0152(4) . . C7 C Uani 0.22807(9) 0.44029(10) 0.41240(8) 1.000 0.0210(5) . . C8 C Uani 0.24497(8) 0.49226(9) 0.29428(8) 1.000 0.0162(4) . . C9 C Uani 0.11885(8) 0.32963(9) 0.34321(8) 1.000 0.0172(5) . . C10 C Uani 0.03888(9) 0.33576(9) 0.33089(9) 1.000 0.0209(5) . . C11 C Uani 0.02403(9) 0.41981(10) 0.34629(11) 1.000 0.0274(6) . . C12 C Uani 0.09345(8) 0.46192(9) 0.32732(8) 1.000 0.0173(4) . . C13 C Uani 0.21298(9) 0.38906(9) 0.07676(8) 1.000 0.0161(4) . . C14 C Uani 0.24675(10) 0.34125(10) -0.07322(8) 1.000 0.0210(5) . . C15 C Uani 0.36786(10) 0.38326(12) 0.02211(10) 1.000 0.0280(6) . . C16 C Uani 0.28720(12) 0.23479(10) 0.03959(10) 1.000 0.0280(6) . . C17 C Uani 0.06338(8) 0.44739(9) 0.16206(8) 1.000 0.0164(4) . . C18 C Uani 0.05110(12) 0.62128(11) 0.19953(13) 1.000 0.0357(7) . . C19 C Uani -0.06538(10) 0.54961(13) 0.12126(12) 1.000 0.0338(6) . . C20 C Uani 0.07926(11) 0.56975(13) 0.05226(11) 1.000 0.0338(6) . . C21 C Uani 0.12355(8) 0.25889(9) 0.17042(8) 1.000 0.0153(4) . . C22 C Uani 0.05122(11) 0.11773(10) 0.10499(12) 1.000 0.0325(6) . . C23 C Uani -0.03903(9) 0.25574(10) 0.14340(10) 1.000 0.0228(5) . . C24 C Uani 0.06106(10) 0.26140(12) 0.02210(9) 1.000 0.0265(6) . . H1 H Uiso 0.2821(10) 0.5871(11) 0.1993(9) 1.000 0.022(5) . . H1' H Uiso 0.1995(10) 0.5737(10) 0.1916(9) 1.000 0.022(5) . . H1" H Uiso 0.2533(9) 0.5449(10) 0.1345(9) 1.000 0.017(4) . . H2 H Uiso 0.3580(10) 0.4730(10) 0.2333(9) 1.000 0.018(4) . . H2' H Uiso 0.3365(9) 0.4608(10) 0.1587(10) 1.000 0.018(4) . . H3 H Uiso 0.3310(9) 0.3382(9) 0.1669(9) 1.000 0.013(4) . . H3' H Uiso 0.3753(10) 0.3468(10) 0.2328(9) 1.000 0.019(4) . . H4 H Uiso 0.3224(10) 0.2301(10) 0.2722(9) 1.000 0.018(4) . . H4' H Uiso 0.2830(9) 0.2254(9) 0.2012(9) 1.000 0.012(4) . . H4" H Uiso 0.2396(10) 0.2174(10) 0.2714(9) 1.000 0.016(4) . . H5 H Uiso 0.3194(9) 0.3674(9) 0.3349(9) 1.000 0.012(4) . . H5' H Uiso 0.2568(9) 0.3136(10) 0.3508(9) 1.000 0.015(4) . . H7 H Uiso 0.2027(10) 0.4861(12) 0.4246(10) 1.000 0.029(5) . . H7' H Uiso 0.2775(11) 0.4493(11) 0.4235(10) 1.000 0.028(5) . . H7" H Uiso 0.2107(10) 0.4006(12) 0.4384(10) 1.000 0.029(5) . . H8 H Uiso 0.2100(10) 0.5302(10) 0.2986(9) 1.000 0.017(4) . . H8' H Uiso 0.2889(9) 0.5099(10) 0.3113(8) 1.000 0.013(4) . . H9 H Uiso 0.1304(9) 0.3278(9) 0.3922(9) 1.000 0.017(4) . . H9' H Uiso 0.1404(9) 0.2852(10) 0.3218(9) 1.000 0.015(4) . . H10 H Uiso 0.0117(10) 0.3033(10) 0.3594(9) 1.000 0.018(4) . . H10' H Uiso 0.0286(9) 0.3240(10) 0.2847(10) 1.000 0.017(4) . . H11 H Uiso 0.0136(11) 0.4261(12) 0.3933(11) 1.000 0.036(6) . . H11' H Uiso -0.0138(12) 0.4377(12) 0.3217(11) 1.000 0.038(6) . . H12 H Uiso 0.0876(9) 0.4942(10) 0.2888(9) 1.000 0.017(4) . . H12' H Uiso 0.1093(9) 0.4933(10) 0.3657(9) 1.000 0.019(4) . . H13 H Uiso 0.1678(12) 0.3779(12) 0.0604(11) 1.000 0.039(6) . . H13' H Uiso 0.2196(11) 0.4389(13) 0.0688(11) 1.000 0.039(6) . . H14 H Uiso 0.2062(11) 0.3097(12) -0.0802(10) 1.000 0.030(5) . . H14' H Uiso 0.2822(12) 0.3244(12) -0.1014(11) 1.000 0.038(6) . . H14" H Uiso 0.2338(11) 0.3910(13) -0.0883(11) 1.000 0.037(6) . . H15 H Uiso 0.3684(12) 0.4350(14) 0.0170(12) 1.000 0.046(7) . . H15' H Uiso 0.3972(12) 0.3628(12) -0.0126(11) 1.000 0.039(6) . . H15" H Uiso 0.3914(12) 0.3743(12) 0.0643(12) 1.000 0.044(6) . . H16 H Uiso 0.3123(11) 0.2265(11) 0.0806(11) 1.000 0.033(5) . . H16' H Uiso 0.3119(12) 0.2096(12) 0.0058(11) 1.000 0.039(6) . . H16" H Uiso 0.2444(12) 0.2100(12) 0.0436(11) 1.000 0.038(6) . . H17 H Uiso 0.0525(10) 0.4177(12) 0.1250(10) 1.000 0.031(5) . . H17' H Uiso 0.0314(10) 0.4312(11) 0.1965(10) 1.000 0.023(5) . . H18 H Uiso 0.0208(17) 0.6129(16) 0.2380(16) 1.000 0.079(10) . . H18' H Uiso 0.0352(14) 0.6676(16) 0.1800(13) 1.000 0.061(8) . . H18" H Uiso 0.0971(18) 0.6274(17) 0.2128(16) 1.000 0.083(10) . . H19 H Uiso -0.0829(13) 0.5087(14) 0.0954(12) 1.000 0.049(7) . . H19' H Uiso -0.0792(14) 0.5959(15) 0.0995(13) 1.000 0.062(8) . . H19" H Uiso -0.0904(13) 0.5513(14) 0.1652(13) 1.000 0.055(7) . . H20 H Uiso 0.1285(14) 0.5718(13) 0.0585(12) 1.000 0.048(6) . . H20' H Uiso 0.0618(14) 0.6162(15) 0.0378(13) 1.000 0.062(8) . . H20" H Uiso 0.0702(14) 0.5329(16) 0.0194(14) 1.000 0.064(8) . . H21 H Uiso 0.1666(10) 0.2348(10) 0.1530(10) 1.000 0.022(5) . . H21' H Uiso 0.1147(11) 0.2361(12) 0.2126(12) 1.000 0.039(6) . . H22 H Uiso 0.0949(13) 0.1017(13) 0.0847(12) 1.000 0.049(7) . . H22' H Uiso 0.0148(13) 0.0987(13) 0.0771(12) 1.000 0.048(6) . . H22" H Uiso 0.0462(13) 0.0954(14) 0.1494(13) 1.000 0.053(7) . . H23 H Uiso -0.0462(12) 0.2364(13) 0.1890(13) 1.000 0.048(7) . . H23' H Uiso -0.0756(12) 0.2347(12) 0.1170(11) 1.000 0.040(6) . . H23" H Uiso -0.0425(11) 0.3087(13) 0.1426(10) 1.000 0.034(6) . . H24 H Uiso 0.0551(12) 0.3141(14) 0.0197(11) 1.000 0.040(6) . . H24' H Uiso 0.0252(12) 0.2380(12) -0.0056(11) 1.000 0.043(6) . . H24" H Uiso 0.1053(12) 0.2506(12) 0.0030(11) 1.000 0.039(6) . . 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 0.0111(1) 0.0108(1) 0.0123(1) -0.0007(1) 0.0000(1) 0.0000(1) Si1 0.0160(2) 0.0185(2) 0.0135(2) -0.0017(2) 0.0008(2) 0.0018(2) Si2 0.0141(2) 0.0169(2) 0.0229(2) 0.0039(2) 0.0005(2) 0.0020(2) Si3 0.0138(2) 0.0145(2) 0.0192(2) -0.0026(2) -0.0017(2) -0.0010(2) N1 0.0142(6) 0.0131(6) 0.0168(6) -0.0006(5) 0.0007(5) -0.0006(5) N2 0.0141(6) 0.0134(6) 0.0135(6) -0.0015(5) -0.0015(5) 0.0015(5) N3 0.0126(6) 0.0121(6) 0.0161(6) -0.0001(5) 0.0009(5) 0.0001(5) C1 0.0225(8) 0.0139(7) 0.0260(9) 0.0013(6) -0.0004(7) -0.0030(6) C2 0.0125(7) 0.0204(8) 0.0195(8) -0.0035(6) 0.0031(6) -0.0029(6) C3 0.0122(7) 0.0215(8) 0.0167(8) -0.0008(6) 0.0007(6) 0.0032(6) C4 0.0188(8) 0.0154(7) 0.0188(8) -0.0007(6) -0.0042(6) 0.0051(6) C5 0.0157(8) 0.0195(8) 0.0133(7) -0.0005(6) -0.0029(6) 0.0007(6) C6 0.0144(7) 0.0173(7) 0.0140(7) -0.0031(6) -0.0016(5) -0.0012(6) C7 0.0217(8) 0.0251(9) 0.0163(8) -0.0057(7) -0.0004(6) -0.0016(7) C8 0.0131(7) 0.0155(7) 0.0201(8) -0.0054(6) 0.0013(6) -0.0016(6) C9 0.0199(8) 0.0164(8) 0.0154(8) 0.0021(6) 0.0011(6) -0.0031(6) C10 0.0185(8) 0.0230(8) 0.0213(9) 0.0006(7) 0.0034(6) -0.0051(6) C11 0.0173(9) 0.0274(9) 0.0374(11) -0.0041(8) 0.0088(8) -0.0002(7) C12 0.0155(7) 0.0167(7) 0.0196(8) -0.0031(6) 0.0025(6) 0.0018(6) C13 0.0158(8) 0.0148(7) 0.0178(8) -0.0009(6) 0.0005(6) -0.0003(6) C14 0.0235(9) 0.0239(9) 0.0155(8) -0.0019(6) 0.0009(6) -0.0005(7) C15 0.0183(9) 0.0446(12) 0.0210(9) -0.0055(8) 0.0032(7) -0.0027(8) C16 0.0392(11) 0.0223(9) 0.0225(9) -0.0035(7) -0.0002(8) 0.0111(8) C17 0.0168(8) 0.0149(7) 0.0176(8) -0.0012(6) 0.0000(6) 0.0001(6) C18 0.0335(11) 0.0211(9) 0.0525(14) -0.0103(9) -0.0025(10) 0.0086(8) C19 0.0176(9) 0.0424(12) 0.0414(12) 0.0121(10) 0.0000(8) 0.0041(8) C20 0.0271(10) 0.0380(11) 0.0363(11) 0.0156(9) 0.0062(8) -0.0021(9) C21 0.0154(7) 0.0149(7) 0.0156(8) -0.0006(6) -0.0010(6) 0.0009(6) C22 0.0298(10) 0.0177(9) 0.0499(13) -0.0091(8) -0.0143(9) -0.0010(7) C23 0.0164(8) 0.0240(9) 0.0279(10) -0.0012(7) 0.0000(7) -0.0013(6) C24 0.0229(9) 0.0378(11) 0.0188(9) -0.0038(7) -0.0019(7) -0.0043(8) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sc N1 2.4532(13) . . yes Sc N2 2.5098(13) . . yes Sc N3 2.5270(12) . . yes Sc C13 2.2699(16) . . yes Sc C17 2.2735(16) . . yes Sc C21 2.2818(16) . . yes Si1 C13 1.8368(17) . . yes Si1 C14 1.8883(16) . . yes Si1 C15 1.882(2) . . yes Si1 C16 1.8787(18) . . yes Si2 C17 1.8380(16) . . yes Si2 C18 1.886(2) . . yes Si2 C19 1.8842(19) . . yes Si2 C20 1.870(2) . . yes Si3 C21 1.8446(16) . . yes Si3 C22 1.8883(18) . . yes Si3 C23 1.8762(18) . . yes Si3 C24 1.8782(18) . . yes N1 C1 1.485(2) . . yes N1 C2 1.488(2) . . yes N1 C8 1.493(2) . . yes N2 C3 1.482(2) . . yes N2 C4 1.482(2) . . yes N2 C5 1.489(2) . . yes N3 C6 1.5040(19) . . yes N3 C9 1.496(2) . . yes N3 C12 1.5082(19) . . yes C2 C3 1.524(2) . . no C5 C6 1.524(2) . . no C6 C7 1.542(2) . . no C6 C8 1.532(2) . . no C9 C10 1.516(2) . . no C10 C11 1.525(2) . . no C11 C12 1.536(2) . . no C1 H1 0.956(19) . . no C1 H1' 0.964(19) . . no C1 H1" 0.963(18) . . no C2 H2 0.950(18) . . no C2 H2' 0.936(19) . . no C3 H3 0.937(17) . . no C3 H3' 0.965(18) . . no C4 H4 0.960(18) . . no C4 H4' 0.965(17) . . no C4 H4" 0.975(18) . . no C5 H5 0.966(17) . . no C5 H5' 0.942(17) . . no C7 H7 0.96(2) . . no C7 H7' 0.96(2) . . no C7 H7" 0.92(2) . . no C8 H8 0.934(18) . . no C8 H8' 0.937(17) . . no C9 H9 0.979(18) . . no C9 H9' 0.969(17) . . no C10 H10 0.942(18) . . no C10 H10' 0.942(19) . . no C11 H11 0.94(2) . . no C11 H11' 0.91(2) . . no C12 H12 0.945(18) . . no C12 H12' 0.973(18) . . no C13 H13 0.92(2) . . no C13 H13' 0.89(2) . . no C14 H14 0.95(2) . . no C14 H14' 0.91(2) . . no C14 H14" 0.95(2) . . no C15 H15 0.91(2) . . no C15 H15' 0.94(2) . . no C15 H15" 0.95(2) . . no C16 H16 0.94(2) . . no C16 H16' 0.92(2) . . no C16 H16" 0.91(2) . . no C17 H17 0.91(2) . . no C17 H17' 0.941(19) . . no C18 H18 0.95(3) . . no C18 H18' 0.94(3) . . no C18 H18" 0.90(3) . . no C19 H19 0.93(2) . . no C19 H19' 0.95(3) . . no C19 H19" 0.98(3) . . no C20 H20 0.93(3) . . no C20 H20' 0.92(3) . . no C20 H20" 0.92(3) . . no C21 H21 0.969(19) . . no C21 H21' 0.93(2) . . no C22 H22 0.95(2) . . no C22 H22' 0.93(2) . . no C22 H22" 0.95(3) . . no C23 H23 0.96(2) . . no C23 H23' 0.93(2) . . no C23 H23" 0.93(2) . . no C24 H24 0.93(2) . . no C24 H24' 0.95(2) . . no C24 H24" 0.93(2) . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Sc N2 66.46(4) . . . yes N1 Sc N3 73.33(4) . . . yes N1 Sc C13 87.28(5) . . . yes N1 Sc C17 104.64(5) . . . yes N1 Sc C21 154.93(5) . . . yes N2 Sc N3 69.88(4) . . . yes N2 Sc C13 100.61(5) . . . yes N2 Sc C17 159.61(5) . . . yes N2 Sc C21 88.61(5) . . . yes N3 Sc C13 160.48(5) . . . yes N3 Sc C17 90.17(5) . . . yes N3 Sc C21 101.44(5) . . . yes C13 Sc C17 97.11(6) . . . yes C13 Sc C21 95.16(6) . . . yes C17 Sc C21 99.81(5) . . . yes C13 Si1 C14 112.78(8) . . . yes C13 Si1 C15 111.96(8) . . . yes C13 Si1 C16 114.04(8) . . . yes C14 Si1 C15 106.24(8) . . . yes C14 Si1 C16 104.39(8) . . . yes C15 Si1 C16 106.81(9) . . . yes C17 Si2 C18 114.64(9) . . . yes C17 Si2 C19 112.70(9) . . . yes C17 Si2 C20 110.08(9) . . . yes C18 Si2 C19 102.31(10) . . . yes C18 Si2 C20 108.70(10) . . . yes C19 Si2 C20 107.97(10) . . . yes C21 Si3 C22 111.61(8) . . . yes C21 Si3 C23 111.78(8) . . . yes C21 Si3 C24 113.60(8) . . . yes C22 Si3 C23 107.50(8) . . . yes C22 Si3 C24 105.13(10) . . . yes C23 Si3 C24 106.76(8) . . . yes Sc N1 C1 114.99(9) . . . yes Sc N1 C2 107.45(9) . . . yes Sc N1 C8 109.11(9) . . . yes C1 N1 C2 107.17(12) . . . yes C1 N1 C8 108.00(12) . . . yes C2 N1 C8 110.07(12) . . . yes Sc N2 C3 101.21(8) . . . yes Sc N2 C4 117.09(9) . . . yes Sc N2 C5 112.06(9) . . . yes C3 N2 C4 107.37(12) . . . yes C3 N2 C5 110.02(12) . . . yes C4 N2 C5 108.65(11) . . . yes Sc N3 C6 102.78(8) . . . yes Sc N3 C9 109.86(9) . . . yes Sc N3 C12 113.00(8) . . . yes C6 N3 C9 113.88(11) . . . yes C6 N3 C12 112.70(11) . . . yes C9 N3 C12 104.85(11) . . . yes N1 C2 C3 113.79(12) . . . yes N2 C3 C2 112.61(12) . . . yes N2 C5 C6 113.59(12) . . . yes N3 C6 C5 108.20(11) . . . yes N3 C6 C7 114.91(12) . . . yes N3 C6 C8 106.75(12) . . . yes C5 C6 C7 106.99(13) . . . no C5 C6 C8 111.66(12) . . . no C7 C6 C8 108.41(12) . . . no N1 C8 C6 113.71(12) . . . yes N3 C9 C10 103.51(12) . . . yes C9 C10 C11 102.48(13) . . . no C10 C11 C12 105.14(14) . . . no N3 C12 C11 106.32(12) . . . yes Sc C13 Si1 140.83(9) . . . yes Sc C17 Si2 140.17(8) . . . yes Sc C21 Si3 127.87(8) . . . yes N1 C1 H1 110.1(11) . . . no N1 C1 H1' 109.2(10) . . . no N1 C1 H1" 109.5(11) . . . no H1 C1 H1' 109.4(15) . . . no H1 C1 H1" 108.6(15) . . . no H1' C1 H1" 110.2(15) . . . no N1 C2 H2 107.1(11) . . . no N1 C2 H2' 107.3(10) . . . no C3 C2 H2 112.1(11) . . . no C3 C2 H2' 108.5(11) . . . no H2 C2 H2' 107.7(15) . . . no N2 C3 H3 107.1(10) . . . no N2 C3 H3' 109.6(11) . . . no C2 C3 H3 109.7(10) . . . no C2 C3 H3' 110.2(11) . . . no H3 C3 H3' 107.5(15) . . . no N2 C4 H4 108.8(11) . . . no N2 C4 H4' 109.4(10) . . . no N2 C4 H4" 111.1(11) . . . no H4 C4 H4' 109.2(15) . . . no H4 C4 H4" 107.7(15) . . . no H4' C4 H4" 110.7(14) . . . no N2 C5 H5 110.4(10) . . . no N2 C5 H5' 109.7(11) . . . no C6 C5 H5 108.7(10) . . . no C6 C5 H5' 107.5(11) . . . no H5 C5 H5' 106.8(14) . . . no C6 C7 H7 112.5(12) . . . no C6 C7 H7' 108.9(12) . . . no C6 C7 H7" 110.6(12) . . . no H7 C7 H7' 106.3(16) . . . no H7 C7 H7" 108.6(17) . . . no H7' C7 H7" 109.8(17) . . . no N1 C8 H8 106.0(11) . . . no N1 C8 H8' 108.5(10) . . . no C6 C8 H8 109.3(11) . . . no C6 C8 H8' 109.0(10) . . . no H8 C8 H8' 110.3(15) . . . no N3 C9 H9 110.7(9) . . . no N3 C9 H9' 109.7(10) . . . no C10 C9 H9 111.9(10) . . . no C10 C9 H9' 113.4(10) . . . no H9 C9 H9' 107.6(14) . . . no C9 C10 H10 113.2(11) . . . no C9 C10 H10' 109.7(10) . . . no C11 C10 H10 111.5(11) . . . no C11 C10 H10' 111.2(11) . . . no H10 C10 H10' 108.8(15) . . . no C10 C11 H11 109.9(13) . . . no C10 C11 H11' 111.7(13) . . . no C12 C11 H11 110.6(13) . . . no C12 C11 H11' 111.4(14) . . . no H11 C11 H11' 108.1(19) . . . no N3 C12 H12 109.6(11) . . . no N3 C12 H12' 110.7(10) . . . no C11 C12 H12 112.3(10) . . . no C11 C12 H12' 110.0(10) . . . no H12 C12 H12' 108.0(15) . . . no Sc C13 H13 86.9(14) . . . no Sc C13 H13' 106.1(14) . . . no Si1 C13 H13 106.0(13) . . . no Si1 C13 H13' 105.6(14) . . . no H13 C13 H13' 105.8(19) . . . no Si1 C14 H14 110.9(12) . . . no Si1 C14 H14' 111.3(14) . . . no Si1 C14 H14" 112.7(13) . . . no H14 C14 H14' 107.9(18) . . . no H14 C14 H14" 106.6(18) . . . no H14' C14 H14" 107.2(19) . . . no Si1 C15 H15 114.4(14) . . . no Si1 C15 H15' 110.9(13) . . . no Si1 C15 H15" 112.3(13) . . . no H15 C15 H15' 107(2) . . . no H15 C15 H15" 105(2) . . . no H15' C15 H15" 106.9(19) . . . no Si1 C16 H16 112.5(12) . . . no Si1 C16 H16' 112.0(13) . . . no Si1 C16 H16" 112.4(14) . . . no H16 C16 H16' 106.6(19) . . . no H16 C16 H16" 107.0(18) . . . no H16' C16 H16" 105.9(19) . . . no Sc C17 H17 92.4(12) . . . no Sc C17 H17' 104.2(12) . . . no Si2 C17 H17 102.9(13) . . . no Si2 C17 H17' 107.1(12) . . . no H17 C17 H17' 104.6(17) . . . no Si2 C18 H18 108.5(18) . . . no Si2 C18 H18' 107.5(16) . . . no Si2 C18 H18" 115.8(19) . . . no H18 C18 H18' 105(2) . . . no H18 C18 H18" 111(3) . . . no H18' C18 H18" 108(2) . . . no Si2 C19 H19 112.0(15) . . . no Si2 C19 H19' 112.5(16) . . . no Si2 C19 H19" 110.7(15) . . . no H19 C19 H19' 109(2) . . . no H19 C19 H19" 109(2) . . . no H19' C19 H19" 104(2) . . . no Si2 C20 H20 109.9(14) . . . no Si2 C20 H20' 108.9(16) . . . no Si2 C20 H20" 109.9(17) . . . no H20 C20 H20' 111(2) . . . no H20 C20 H20" 107(2) . . . no H20' C20 H20" 110(2) . . . no Sc C21 H21 99.3(11) . . . no Sc C21 H21' 111.1(13) . . . no Si3 C21 H21 104.5(11) . . . no Si3 C21 H21' 106.0(13) . . . no H21 C21 H21' 105.7(17) . . . no Si3 C22 H22 108.8(14) . . . no Si3 C22 H22' 114.0(14) . . . no Si3 C22 H22" 109.8(15) . . . no H22 C22 H22' 106(2) . . . no H22 C22 H22" 110(2) . . . no H22' C22 H22" 108(2) . . . no Si3 C23 H23 108.8(14) . . . no Si3 C23 H23' 112.0(14) . . . no Si3 C23 H23" 109.8(13) . . . no H23 C23 H23' 105.7(19) . . . no H23 C23 H23" 110.9(18) . . . no H23' C23 H23" 109.5(18) . . . no Si3 C24 H24 111.6(13) . . . no Si3 C24 H24' 108.9(13) . . . no Si3 C24 H24" 113.0(13) . . . no H24 C24 H24' 108.3(19) . . . no H24 C24 H24" 106.8(19) . . . no H24' C24 H24" 108.2(19) . . . no 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 N2 Sc N1 C1 163.74(11) . . . . no N2 Sc N1 C2 44.53(9) . . . . no N2 Sc N1 C8 -74.78(9) . . . . no N3 Sc N1 C1 -121.40(11) . . . . no N3 Sc N1 C2 119.39(10) . . . . no N3 Sc N1 C8 0.07(9) . . . . no C13 Sc N1 C1 60.93(11) . . . . no C13 Sc N1 C2 -58.28(10) . . . . no C13 Sc N1 C8 -177.59(10) . . . . no C17 Sc N1 C1 -35.71(11) . . . . no C17 Sc N1 C2 -154.92(9) . . . . no C17 Sc N1 C8 85.77(10) . . . . no C21 Sc N1 C1 157.30(12) . . . . no C21 Sc N1 C2 38.09(16) . . . . no C21 Sc N1 C8 -81.22(15) . . . . no N1 Sc N2 C3 -51.04(8) . . . . no N1 Sc N2 C4 -167.35(11) . . . . no N1 Sc N2 C5 66.14(9) . . . . no N3 Sc N2 C3 -131.04(9) . . . . no N3 Sc N2 C4 112.65(10) . . . . no N3 Sc N2 C5 -13.86(9) . . . . no C13 Sc N2 C3 31.24(9) . . . . no C13 Sc N2 C4 -85.07(11) . . . . no C13 Sc N2 C5 148.43(10) . . . . no C17 Sc N2 C3 -118.67(15) . . . . no C17 Sc N2 C4 125.03(15) . . . . no C17 Sc N2 C5 -1.48(19) . . . . no C21 Sc N2 C3 126.23(9) . . . . no C21 Sc N2 C4 9.92(10) . . . . no C21 Sc N2 C5 -116.58(10) . . . . no N1 Sc N3 C6 -30.98(8) . . . . no N1 Sc N3 C9 -152.54(9) . . . . no N1 Sc N3 C12 90.77(9) . . . . no N2 Sc N3 C6 39.49(8) . . . . no N2 Sc N3 C9 -82.07(9) . . . . no N2 Sc N3 C12 161.23(10) . . . . no C17 Sc N3 C6 -136.23(9) . . . . no C17 Sc N3 C9 102.22(9) . . . . no C17 Sc N3 C12 -14.48(10) . . . . no C21 Sc N3 C6 123.72(8) . . . . no C21 Sc N3 C9 2.17(9) . . . . no C21 Sc N3 C12 -114.53(9) . . . . no N1 Sc C13 Si1 100.10(14) . . . . no N2 Sc C13 Si1 34.66(14) . . . . no C17 Sc C13 Si1 -155.48(13) . . . . no C21 Sc C13 Si1 -54.89(14) . . . . no N1 Sc C17 Si2 27.71(14) . . . . no N2 Sc C17 Si2 88.90(18) . . . . no N3 Sc C17 Si2 100.51(13) . . . . no C13 Sc C17 Si2 -61.32(13) . . . . no C21 Sc C17 Si2 -157.84(12) . . . . no N1 Sc C21 Si3 -161.28(8) . . . . no N2 Sc C21 Si3 -167.18(10) . . . . no N3 Sc C21 Si3 123.67(9) . . . . no C13 Sc C21 Si3 -66.65(10) . . . . no C17 Sc C21 Si3 31.49(11) . . . . no C14 Si1 C13 Sc 143.39(13) . . . . no C15 Si1 C13 Sc -96.86(14) . . . . no C16 Si1 C13 Sc 24.55(17) . . . . no C18 Si2 C17 Sc -68.70(15) . . . . no C19 Si2 C17 Sc 174.81(13) . . . . no C20 Si2 C17 Sc 54.21(15) . . . . no C22 Si3 C21 Sc 166.84(10) . . . . no C23 Si3 C21 Sc -72.72(11) . . . . no C24 Si3 C21 Sc 48.18(12) . . . . no Sc N1 C2 C3 -31.94(15) . . . . no C1 N1 C2 C3 -156.04(13) . . . . no C8 N1 C2 C3 86.76(16) . . . . no Sc N1 C8 C6 32.43(14) . . . . no C1 N1 C8 C6 158.06(13) . . . . no C2 N1 C8 C6 -85.25(15) . . . . no Sc N2 C3 C2 53.23(13) . . . . no C4 N2 C3 C2 176.48(13) . . . . no C5 N2 C3 C2 -65.44(16) . . . . no Sc N2 C5 C6 -14.76(15) . . . . no C3 N2 C5 C6 97.02(14) . . . . no C4 N2 C5 C6 -145.70(13) . . . . no Sc N3 C6 C5 -62.53(12) . . . . no Sc N3 C6 C7 178.02(10) . . . . no Sc N3 C6 C8 57.79(11) . . . . no C9 N3 C6 C5 56.25(15) . . . . no C9 N3 C6 C7 -63.20(16) . . . . no C9 N3 C6 C8 176.57(12) . . . . no C12 N3 C6 C5 175.53(12) . . . . no C12 N3 C6 C7 56.07(16) . . . . no C12 N3 C6 C8 -64.16(15) . . . . no Sc N3 C9 C10 -83.84(11) . . . . no C6 N3 C9 C10 161.51(12) . . . . no C12 N3 C9 C10 37.87(14) . . . . no Sc N3 C12 C11 100.95(12) . . . . no C6 N3 C12 C11 -143.07(13) . . . . no C9 N3 C12 C11 -18.68(15) . . . . no N1 C2 C3 N2 -16.01(19) . . . . no N2 C5 C6 N3 54.09(16) . . . . no N2 C5 C6 C7 178.42(12) . . . . no N2 C5 C6 C8 -63.11(16) . . . . no N3 C6 C8 N1 -64.81(15) . . . . no C5 C6 C8 N1 53.25(17) . . . . no C7 C6 C8 N1 170.87(12) . . . . no N3 C9 C10 C11 -42.09(16) . . . . no C9 C10 C11 C12 30.07(18) . . . . no C10 C11 C12 N3 -7.38(18) . . . . no 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 Sc H10' 3.371(18) . . no Si1 C3 3.8761(17) . . no Si1 H3 3.047(17) . . no Si2 H1' 3.319(19) . . no Si2 H12 3.275(17) . . no Si3 H17 3.37(2) . . no N1 N2 2.7201(18) . . no N1 N3 2.9745(17) . . no N1 C3 2.523(2) . . no N1 C5 2.969(2) . . no N1 C6 2.532(2) . . no N1 C13 3.262(2) . . no N2 N1 2.7201(18) . . no N2 N3 2.8847(17) . . no N2 C2 2.500(2) . . no N2 C6 2.5210(19) . . no N2 C8 3.056(2) . . no N2 C9 3.367(2) . . no N2 C21 3.351(2) . . no N3 C5 2.4527(19) . . no N3 N1 2.9745(17) . . no N3 N2 2.8847(17) . . no N3 C8 2.4363(19) . . no N3 C17 3.404(2) . . no N2 H9' 2.898(17) . . no C1 C4 3.592(2) . 7_555 no C3 Si1 3.8761(17) . . no C4 C1 3.592(2) . 7_545 no C13 C21 3.360(2) . . no C13 N1 3.262(2) . . no C13 C1 3.581(2) . . no C13 C3 3.448(2) . . no C13 C17 3.406(2) . . no C13 C2 3.401(2) . . no C17 C13 3.406(2) . . no C17 N3 3.404(2) . . no C17 C21 3.485(2) . . no C17 C12 3.277(2) . . no C21 N2 3.351(2) . . no C21 C4 3.288(2) . . no C21 C9 3.586(2) . . no C21 C13 3.360(2) . . no C21 C17 3.485(2) . . no C1 H4' 3.092(16) . 7_555 no C1 H13' 3.02(2) . . no C2 H11' 3.05(2) . 6_555 no C2 H5 2.909(17) . . no C3 H15" 3.07(2) . . no C4 H21 2.804(19) . . no C4 H9' 3.054(17) . . no C5 H9' 2.720(17) . . no C5 H9 3.002(17) . . no C7 H14" 3.03(2) . 2_565 no C7 H12' 2.569(17) . . no C7 H9 2.710(16) . . no C8 H12' 2.890(17) . . no C8 H14" 3.09(2) . 2_565 no C8 H12 2.940(17) . . no C9 H7" 2.81(2) . . no C9 H5' 2.595(17) . . no C9 H21' 3.02(2) . . no C11 H17' 2.93(2) . . no C12 H17' 2.850(19) . . no C12 H7 2.815(19) . . no C12 H8 2.544(18) . . no C13 H2' 3.072(18) . . no C13 H3 2.954(17) . . no C13 H1" 3.042(18) . . no C14 H5' 3.090(18) . 8_554 no C15 H2' 3.042(19) . . no C15 H3 3.007(17) . . no C17 H13 3.03(2) . . no C17 H12 2.639(18) . . no C18 H1' 2.897(19) . . no C18 H23 2.96(2) . 4_555 no C18 H12 2.902(18) . . no C19 H8' 3.099(17) . 6_455 no C19 H20" 3.10(3) . 5_565 no C21 H4' 3.092(17) . . no C21 H4" 3.014(18) . . no C21 H9' 3.000(18) . . no C21 H10' 3.064(18) . . no C21 H13 3.10(2) . . no C23 H4 3.097(18) . 6_455 no C24 H13 2.95(2) . . no H1 H2 2.53(3) . . no H1 H2' 2.56(3) . . no H1 H8 2.56(3) . . no H1 H8' 2.57(2) . . no H1' Si2 3.319(19) . . no H1' C18 2.897(19) . . no H1' H8 2.23(2) . . no H1' H18" 2.17(4) . . no H1" C13 3.042(18) . . no H1" H2' 2.19(2) . . no H1" H13' 2.34(3) . . no H2 H1 2.53(3) . . no H2 H8' 2.10(2) . . no H2 H19" 2.59(3) . 6_555 no H2' C13 3.072(18) . . no H2' C15 3.042(19) . . no H2' H1 2.56(3) . . no H2' H1" 2.19(2) . . no H2' H15" 2.59(3) . . no H3 Si1 3.047(17) . . no H3 C13 2.954(17) . . no H3 C15 3.007(17) . . no H3 H4' 2.27(2) . . no H3 H15" 2.38(3) . . no H3 H16 2.60(3) . . no H3' H4 2.39(3) . . no H3' H5 2.27(2) . . no H4 H3' 2.39(3) . . no H4 H5' 2.44(2) . . no H4 C23 3.097(18) . 6_555 no H4 H23 2.57(3) . 6_555 no H4' C21 3.092(17) . . no H4' H3 2.27(2) . . no H4' H16 2.41(3) . . no H4' H21 2.37(3) . . no H4' C1 3.092(16) . 7_545 no H4" C21 3.014(18) . . no H4" H5' 2.31(2) . . no H4" H9' 2.41(2) . . no H5 C2 2.909(17) . . no H5 H3' 2.27(2) . . no H5 H7' 2.37(3) . . no H5 H8' 2.60(2) . . no H5' C9 2.595(17) . . no H5' H4 2.44(2) . . no H5' H4" 2.31(2) . . no H5' H7" 2.44(3) . . no H5' H9 2.51(2) . . no H5' H9' 2.30(2) . . no H5' C14 3.090(18) . 8_555 no H7 C12 2.815(19) . . no H7 H8 2.58(3) . . no H7 H12' 2.09(3) . . no H7 H14" 2.47(3) . 2_565 no H7' H5 2.37(3) . . no H7' H8' 2.44(3) . . no H7" C9 2.81(2) . . no H7" H5' 2.44(3) . . no H7" H9 2.16(3) . . no H8 C12 2.544(18) . . no H8 H1 2.56(3) . . no H8 H1' 2.23(2) . . no H8 H7 2.58(3) . . no H8 H12 2.38(3) . . no H8 H12' 2.38(2) . . no H8' H1 2.57(2) . . no H8' H2 2.10(2) . . no H8' H5 2.60(2) . . no H8' H7' 2.44(3) . . no H8' C19 3.099(17) . 6_555 no H8' H19" 2.41(3) . 6_555 no H9 C5 3.002(17) . . no H9 C7 2.710(16) . . no H9 H5' 2.51(2) . . no H9 H7" 2.16(3) . . no H9 H24" 2.60(3) . 8_555 no H9' N2 2.898(17) . . no H9' C4 3.054(17) . . no H9' C5 2.720(17) . . no H9' C21 3.000(18) . . no H9' H4" 2.41(2) . . no H9' H5' 2.30(2) . . no H9' H21' 2.34(3) . . no H10' Sc 3.371(18) . . no H10' C21 3.064(18) . . no H10' H17' 2.54(3) . . no H11 H15" 2.59(3) . 6_455 no H11' H17' 2.58(3) . . no H11' C2 3.05(2) . 6_455 no H12 Si2 3.275(17) . . no H12 C8 2.940(17) . . no H12 C17 2.639(18) . . no H12 C18 2.902(18) . . no H12 H8 2.38(3) . . no H12 H17' 2.36(3) . . no H12' C7 2.569(17) . . no H12' C8 2.890(17) . . no H12' H7 2.09(3) . . no H12' H8 2.38(2) . . no H13 C24 2.95(2) . . no H13 H17 2.59(3) . . no H13 H24 2.51(3) . . no H13' C1 3.02(2) . . no H13' H1" 2.34(3) . . no H14" C7 3.03(2) . 2_564 no H14" C8 3.09(2) . 2_564 no H14" H7 2.47(3) . 2_564 no H15" C3 3.07(2) . . no H15" H2' 2.59(3) . . no H15" H3 2.38(3) . . no H15" H11 2.59(3) . 6_555 no H16 H3 2.60(3) . . no H16 H4' 2.41(3) . . no H17 Si3 3.37(2) . . no H17 H13 2.59(3) . . no H17' C11 2.93(2) . . no H17' C12 2.850(19) . . no H17' H10' 2.54(3) . . no H17' H11' 2.58(3) . . no H17' H12 2.36(3) . . no H18 H22" 2.54(4) . 4_555 no H18" H1' 2.17(4) . . no H19 H20" 2.36(4) . 5_565 no H19" H2 2.59(3) . 6_455 no H19" H8' 2.41(3) . 6_455 no H20" C19 3.10(3) . 5_565 no H20" H19 2.36(4) . 5_565 no H21 C4 2.804(19) . . no H21 H4' 2.37(3) . . no H21' C9 3.02(2) . . no H21' H9' 2.34(3) . . no H22" H18 2.54(4) . 4_545 no H23 C18 2.96(2) . 4_545 no H23 H4 2.57(3) . 6_455 no H24 H13 2.51(3) . . no H24" H9 2.60(3) . 8_554 no #===END of Crystallographic Information File