Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 ---------- X-Sun-Content-Length: 77933 X-Sun-Charset: us-ascii X-Sun-Content-Lines: 1350 data_global #============================================================================== _journal_coden_Cambridge 182 # 0. AUDIT DETAILS _audit_creation_date '1999-12-08 10:34:48' _audit_creation_method 'PLATON option' _audit_update_record ; ? ; #=============================================================================== # 1. SUBMISSION DETAILS # Name and address of author for correspondence _publ_contact_author_name ; Dr. B. Hessen ; _publ_contact_author_address ; Centre for Catalytic Olefin Polymerisation, Stratingh Institute of Chemistry and Chemical Engineering, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; _publ_contact_author_email hessen@chem.rug.nl _publ_contact_author_fax '+31 50 3634441' _publ_contact_author_phone '+31 50 3634315' _publ_requested_journal ' Chemical Communication' # Publication choise FI FM FO CI CM CO AD _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission : 2001-01-17 Consider this CIF submission for depostion of the X-ray structure of a manuscript to be submitted to : Chemical Communications (Our Code : CP505) ; #=============================================================================== # 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 ; Neutral and cationic yttrium alkyl complexes with linked 1,4,7- triazacyclononane-amide monoanionic ancillary ligands: synthesis and catalytic ethene polymerisation ; _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_address 'Bambirra, Sergio' ; Centre for Catalytic Olefin Polymerisation, Stratingh Institute of Chemistry and Chemical Engineering, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; 'Leusen, Daan van' ; Centre for Catalytic Olefin Polymerisation, Stratingh Institute of Chemistry and Chemical Engineering, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; 'Meetsma, Auke' ; Centre for Catalytic Olefin Polymerisation, Stratingh Institute of Chemistry and Chemical Engineering, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; 'Hessen, Bart' ; Centre for Catalytic Olefin Polymerisation, Stratingh Institute of Chemistry and Chemical Engineering, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; 'Teuben, Jan H.' ; Centre for Catalytic Olefin Polymerisation, Stratingh Institute of Chemistry and Chemical Engineering, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; # Insert blank lines between references _publ_section_references ; 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. Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst. A40, C-410. Bolhuis, F. van (1971). J. Appl. Cryst. 4, 263-264. Bondi, A. (1964). J. Phys. Chem. 68, 441-451. Duisenberg, A.J.M. (1992). J. Appl. Cryst. 25, 92-96. Enraf-Nonius (1994). CAD4-UNIX Software. Version 5.1 Utrecht modified version October 1994. Enraf-Nonius, Delft, The Netherlands. International Tables for Crystallography (1983). Vol. A. Space-group symmetry, edited by T. Hahn. Dordrecht: Reidel. (Present distributor Kluwer Academic Publishers, Dordrecht). International Tables for Crystallography (1992). Vol. C. Edited by A.J.C Wilson, 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. (1999). Extended version of the program PLUTO. Groningen University, The Netherlands. (unpublished). Sheldrick, G.M. SHELXS97. Program for Crystal Structure solution. University of G\"ottingen, Germany, 1997. Spek, A.L. (1987). Acta Cryst. C43, 1233-1235. Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A.L. (1990). Acta Cryst. A46, C-34. Spek, A.L. (1997). HELENA, Program for Datareduction, Utrecht University, The Netherlands. Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66. ; _publ_section_figure_captions ; Fig. 1. Chemical structural diagram (scheme 1) of the title compound Fig. 2. PLUTO drawing of the molecule illustrating the puckering and the adopted numbering scheme. Fig. 3. Molecular packing viewed down unit cell axes. Fig. 4. Perspective ORTEP drawing of the title compound. All non-hydrogen atoms are represented by thermal vibrational ellipsoids drawn to encompass 50% of the electron density. The hydrogen atoms are omitted for sake of clarity. ; _publ_section_acknowledgements ; ? ; #=============================================================================== data_c26h61n4 _database_code_CSD 157466 #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H61 N4 Si2 Y' _chemical_formula_structural ? # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_sum 'C26 H61 N4 Si2 Y' _chemical_formula_weight 574.87 _chemical_compound_source 'by syntheses' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Y Y -2.7962 3.5667 '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' 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 Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 9.815(1) _cell_length_b 9.859(1) _cell_length_c 17.291(3) _cell_angle_alpha 95.60(1) _cell_angle_beta 90.68(1) _cell_angle_gamma 98.63(1) _cell_volume 1645.7(4) _cell_formula_units_Z 2 _cell_measurement_temperature 130 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 9.36 _cell_measurement_theta_max 16.17 _cell_special_details ; Unit cell parameters (Duisenberg, 1992) and orientation matrix were determined from a least-squares treatment of SET4 (de Boer & Duisenberg, 1984) setting. Reduced cell calculations did not indicate any higher metric lattice symmetry and examination of the final atomic coordinates of the structure did not yield extra symmetry elements (Spek, 1988; Le Page 1987, 1988) ; _exptl_crystal_description neelde-shaped _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.160 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 624 _exptl_absorpt_coefficient_mu 1.86 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type 'none' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 130 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'fine focus sealed Philips Mo tube ' _diffrn_radiation_monochromator 'perpendicular mounted graphite' _diffrn_radiation_detector ; scintillation NaI crystal with photomultiplier ; _diffrn_measurement_device_type ; Enraf Nonius CAD-4F diffractometer ; _diffrn_measurement_method '\w/2\q' _diffrn_special_details ; Crystal into the cold nitrogen stream of the low-temperature unit (Bolhuis, 1971), on an Enraf-Nonius CAD-4F diffractometer. Graphite-monochromated Mo K\a radiation, \w/2\q scan, \D\w = (1.05 + 0.34 tg \q)\%. ; _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 180 _diffrn_standards_decay_% 0.2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 2 2 1 -1 4 # number of measured reflections (redundant set) _diffrn_reflns_number 6832 _diffrn_reflns_av_R_equivalents 0.0653 _diffrn_reflns_av_sigmaI/netI 0.1322 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.18 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_reduction_process ; Intensity data were corrected for Lorentz and polarization effects, scale variation, but not for absorption and reduced to F~o~^2^ ; # number of unique reflections _reflns_number_total 6433 _reflns_number_gt 3940 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CAD4-UNIX software Version 5.1, 1994' _computing_cell_refinement 'SET4 (de Boer & Duisenberg, 1984)' _computing_data_reduction 'HELENA (Spek, 1997)' _computing_structure_solution ; DIRDIF-99 (Beurskens et al., 1999) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; PLUTO (Meetsma, 1999) ORTEP (Furrugia, 1998; Burnett et al., 1996) PLATON (Spek, 1994, 1996) ; _computing_publication_material 'PLATON (Spek, 1990)' #=============================================================================== # 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 w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] 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 6433 _refine_ls_number_parameters 311 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1413 _refine_ls_R_factor_gt 0.0731 _refine_ls_wR_factor_ref 0.1800 _refine_ls_wR_factor_gt 0.1505 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.016 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.238 _refine_diff_density_min -0.827 _refine_diff_density_rms 0.112 #=============================================================================== # 9. ATOMIC COORDINATES AND THERMAL 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 Y1 Y Uani 0.11240(6) 0.34085(6) 0.24472(4) 1.000 0.0227(2) Si1 Si Uani 0.2811(2) 0.1473(2) 0.06587(11) 1.000 0.0340(6) Si2 Si Uani 0.3159(2) 0.1893(2) 0.41542(11) 1.000 0.0353(7) N1 N Uani 0.2226(5) 0.5532(5) 0.2799(3) 1.000 0.0258(17) N2 N Uani -0.0410(5) 0.4621(5) 0.3368(3) 1.000 0.0246(17) N3 N Uani -0.0922(5) 0.1666(5) 0.2897(3) 1.000 0.0273(17) N4 N Uani -0.1330(5) 0.3786(5) 0.1792(3) 1.000 0.0261(17) C1 C Uani 0.3906(7) 0.5396(7) 0.1781(4) 1.000 0.044(3) C2 C Uani 0.3462(8) 0.7698(8) 0.2331(5) 1.000 0.058(3) C3 C Uani 0.4720(7) 0.6301(9) 0.3134(5) 1.000 0.055(3) C4 C Uani 0.3554(6) 0.6248(6) 0.2526(4) 1.000 0.032(2) C5 C Uani 0.1727(7) 0.6349(6) 0.3456(4) 1.000 0.032(2) C6 C Uani 0.0647(7) 0.5472(7) 0.3887(4) 1.000 0.033(2) C7 C Uani -0.1353(7) 0.3685(6) 0.3816(4) 1.000 0.031(2) C8 C Uani -0.1029(7) 0.2228(6) 0.3721(4) 1.000 0.032(2) C9 C Uani -0.0533(8) 0.0238(7) 0.2882(4) 1.000 0.037(2) C10 C Uani -0.1604(10) -0.0812(8) 0.3233(5) 1.000 0.067(4) C11 C Uani -0.0187(8) -0.0307(7) 0.2079(4) 1.000 0.049(3) C12 C Uani -0.2201(7) 0.1650(7) 0.2439(4) 1.000 0.039(2) C13 C Uani -0.2013(7) 0.2344(7) 0.1697(4) 1.000 0.034(2) C14 C Uani -0.1151(7) 0.4307(7) 0.1015(4) 1.000 0.035(2) C15 C Uani -0.2481(7) 0.4286(8) 0.0530(4) 1.000 0.044(3) C16 C Uani -0.0314(7) 0.5752(7) 0.1091(4) 1.000 0.041(3) C17 C Uani -0.2107(6) 0.4669(7) 0.2302(4) 1.000 0.032(2) C18 C Uani -0.1200(7) 0.5494(6) 0.2944(4) 1.000 0.032(2) C19 C Uani 0.1564(6) 0.2516(6) 0.1099(3) 1.000 0.0258(19) C20 C Uani 0.2007(8) -0.0333(8) 0.0355(5) 1.000 0.064(3) C21 C Uani 0.3584(11) 0.2166(11) -0.0226(5) 1.000 0.094(5) C22 C Uani 0.4267(8) 0.1304(9) 0.1318(5) 1.000 0.060(3) C23 C Uani 0.2623(7) 0.2235(7) 0.3180(4) 1.000 0.033(2) C24 C Uani 0.5018(8) 0.1670(10) 0.4230(5) 1.000 0.067(4) C25 C Uani 0.2148(9) 0.0276(8) 0.4473(5) 1.000 0.055(3) C26 C Uani 0.2949(9) 0.3318(8) 0.4910(4) 1.000 0.058(3) H1 H Uiso 0.39302 0.44429 0.18907 1.000 0.0655 H1' H Uiso 0.48091 0.57946 0.16035 1.000 0.0655 H1" H Uiso 0.32028 0.54079 0.13760 1.000 0.0655 H2 H Uiso 0.26703 0.76783 0.19777 1.000 0.0861 H2' H Uiso 0.43091 0.80685 0.20808 1.000 0.0861 H2" H Uiso 0.33480 0.82849 0.28100 1.000 0.0861 H3 H Uiso 0.45489 0.69070 0.35944 1.000 0.0830 H3' H Uiso 0.56013 0.66587 0.29137 1.000 0.0830 H3" H Uiso 0.47524 0.53708 0.32806 1.000 0.0830 H5 H Uiso 0.13251 0.71214 0.32652 1.000 0.0388 H5' H Uiso 0.25093 0.67442 0.38156 1.000 0.0388 H6 H Uiso 0.11072 0.48620 0.41914 1.000 0.0392 H6' H Uiso 0.01951 0.60815 0.42571 1.000 0.0392 H7 H Uiso -0.23151 0.36817 0.36369 1.000 0.0372 H7' H Uiso -0.12733 0.40355 0.43731 1.000 0.0372 H8 H Uiso -0.01473 0.22062 0.39996 1.000 0.0386 H8' H Uiso -0.17590 0.16226 0.39675 1.000 0.0386 H9 H Uiso 0.03285 0.03284 0.32097 1.000 0.0446 H10 H Uiso -0.24794 -0.09110 0.29393 1.000 0.1004 H10' H Uiso -0.17420 -0.04892 0.37768 1.000 0.1004 H10" H Uiso -0.12751 -0.17052 0.32076 1.000 0.1004 H11 H Uiso -0.10091 -0.04210 0.17371 1.000 0.0738 H11' H Uiso 0.01288 -0.12006 0.20974 1.000 0.0738 H11" H Uiso 0.05438 0.03439 0.18768 1.000 0.0738 H12 H Uiso -0.28499 0.21109 0.27686 1.000 0.0463 H12' H Uiso -0.26313 0.06797 0.23061 1.000 0.0463 H13 H Uiso -0.14675 0.18055 0.13392 1.000 0.0408 H13' H Uiso -0.29311 0.23108 0.14458 1.000 0.0408 H14 H Uiso -0.05851 0.36921 0.07103 1.000 0.0418 H15 H Uiso -0.29322 0.33315 0.04079 1.000 0.0658 H15' H Uiso -0.22531 0.46998 0.00457 1.000 0.0658 H15" H Uiso -0.31052 0.48143 0.08267 1.000 0.0658 H16 H Uiso -0.00467 0.60066 0.05739 1.000 0.0613 H16' H Uiso 0.05145 0.57650 0.14146 1.000 0.0613 H16" H Uiso -0.08745 0.64127 0.13324 1.000 0.0613 H17 H Uiso -0.28748 0.40845 0.25318 1.000 0.0384 H17' H Uiso -0.25076 0.53063 0.19880 1.000 0.0384 H18 H Uiso -0.05499 0.62103 0.27205 1.000 0.0387 H18' H Uiso -0.17801 0.59656 0.33146 1.000 0.0387 H19 H Uiso 0.06599 0.19992 0.09091 1.000 0.0315 H19' H Uiso 0.16972 0.33523 0.08181 1.000 0.0315 H20 H Uiso 0.16851 -0.07839 0.08144 1.000 0.0957 H20' H Uiso 0.26879 -0.08348 0.00925 1.000 0.0957 H20" H Uiso 0.12233 -0.03331 -0.00015 1.000 0.0957 H21 H Uiso 0.28480 0.22569 -0.05973 1.000 0.1408 H21' H Uiso 0.41756 0.15342 -0.04653 1.000 0.1408 H21" H Uiso 0.41344 0.30719 -0.00826 1.000 0.1408 H22 H Uiso 0.47535 0.22229 0.15028 1.000 0.0899 H22' H Uiso 0.49051 0.07715 0.10367 1.000 0.0899 H22" H Uiso 0.39130 0.08289 0.17631 1.000 0.0899 H23 H Uiso 0.23858 0.12818 0.29269 1.000 0.0397 H23' H Uiso 0.35271 0.25784 0.29667 1.000 0.0397 H24 H Uiso 0.52131 0.09702 0.38210 1.000 0.1009 H24' H Uiso 0.52101 0.13754 0.47400 1.000 0.1009 H24" H Uiso 0.56027 0.25483 0.41683 1.000 0.1009 H25 H Uiso 0.11986 0.04254 0.45751 1.000 0.0823 H25' H Uiso 0.25752 0.00428 0.49471 1.000 0.0823 H25" H Uiso 0.21417 -0.04824 0.40609 1.000 0.0823 H26 H Uiso 0.33063 0.42045 0.47208 1.000 0.0862 H26' H Uiso 0.34603 0.32110 0.53850 1.000 0.0862 H26" H Uiso 0.19695 0.32895 0.50228 1.000 0.0862 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 Y1 0.0210(3) 0.0231(3) 0.0240(3) -0.0026(2) 0.0023(2) 0.0067(2) Si1 0.0317(11) 0.0377(11) 0.0333(11) -0.0067(9) 0.0040(9) 0.0142(9) Si2 0.0293(11) 0.0449(12) 0.0358(11) 0.0087(9) 0.0053(9) 0.0157(9) N1 0.023(3) 0.026(3) 0.028(3) -0.005(2) 0.000(2) 0.007(2) N2 0.031(3) 0.022(3) 0.021(3) -0.002(2) 0.001(2) 0.007(2) N3 0.022(3) 0.023(3) 0.038(3) 0.002(2) 0.010(2) 0.007(2) N4 0.025(3) 0.031(3) 0.023(3) -0.007(2) 0.001(2) 0.013(2) C1 0.025(4) 0.051(5) 0.053(5) 0.002(4) 0.015(3) 0.000(3) C2 0.046(5) 0.039(5) 0.087(7) 0.013(4) 0.022(5) -0.002(4) C3 0.025(4) 0.071(6) 0.064(5) -0.010(4) -0.003(4) 0.001(4) C4 0.017(3) 0.028(4) 0.051(4) -0.002(3) 0.003(3) 0.003(3) C5 0.034(4) 0.026(3) 0.035(4) -0.007(3) -0.004(3) 0.005(3) C6 0.036(4) 0.032(4) 0.030(4) -0.009(3) 0.005(3) 0.014(3) C7 0.030(4) 0.034(4) 0.029(4) -0.003(3) 0.009(3) 0.007(3) C8 0.036(4) 0.032(4) 0.030(4) 0.007(3) 0.005(3) 0.007(3) C9 0.045(4) 0.027(4) 0.041(4) 0.004(3) 0.008(3) 0.008(3) C10 0.081(7) 0.029(4) 0.091(7) 0.014(4) 0.033(6) 0.004(4) C11 0.058(5) 0.032(4) 0.057(5) -0.011(4) 0.015(4) 0.013(4) C12 0.032(4) 0.031(4) 0.048(4) -0.009(3) 0.001(3) -0.003(3) C13 0.027(4) 0.036(4) 0.036(4) -0.008(3) -0.004(3) 0.002(3) C14 0.028(4) 0.047(4) 0.031(4) -0.003(3) -0.001(3) 0.012(3) C15 0.037(4) 0.057(5) 0.041(4) 0.002(4) -0.008(3) 0.022(4) C16 0.037(4) 0.053(5) 0.037(4) 0.009(3) -0.001(3) 0.017(4) C17 0.023(4) 0.039(4) 0.035(4) -0.001(3) 0.001(3) 0.012(3) C18 0.035(4) 0.028(4) 0.035(4) -0.004(3) 0.007(3) 0.012(3) C19 0.020(3) 0.031(4) 0.027(3) 0.000(3) 0.004(3) 0.007(3) C20 0.041(5) 0.057(5) 0.089(7) -0.035(5) -0.004(5) 0.019(4) C21 0.126(9) 0.118(9) 0.066(6) 0.041(6) 0.078(7) 0.085(8) C22 0.032(4) 0.067(6) 0.078(6) -0.030(5) -0.006(4) 0.022(4) C23 0.036(4) 0.033(4) 0.031(4) 0.006(3) 0.001(3) 0.006(3) C24 0.045(5) 0.109(8) 0.062(6) 0.035(5) 0.010(4) 0.041(5) C25 0.063(6) 0.055(5) 0.051(5) 0.016(4) 0.001(4) 0.017(4) C26 0.057(6) 0.064(6) 0.052(5) -0.012(4) -0.016(4) 0.021(4) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds 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 Y1 N1 2.231(5) . . yes Y1 N2 2.541(5) . . yes Y1 N3 2.618(5) . . yes Y1 N4 2.740(5) . . yes Y1 C19 2.476(5) . . yes Y1 C23 2.421(7) . . yes Si1 C19 1.839(6) . . yes Si1 C20 1.859(8) . . yes Si1 C21 1.860(10) . . yes Si1 C22 1.855(8) . . yes Si2 C23 1.836(7) . . yes Si2 C24 1.875(8) . . yes Si2 C25 1.881(8) . . yes Si2 C26 1.860(8) . . yes N1 C4 1.491(8) . . yes N1 C5 1.460(8) . . yes N2 C6 1.468(9) . . yes N2 C7 1.486(8) . . yes N2 C18 1.480(8) . . yes N3 C8 1.488(9) . . yes N3 C9 1.511(9) . . yes N3 C12 1.474(9) . . yes N4 C13 1.471(8) . . yes N4 C14 1.488(9) . . yes N4 C17 1.477(8) . . yes C1 C4 1.540(10) . . no C2 C4 1.516(10) . . no C3 C4 1.536(10) . . no C5 C6 1.515(10) . . no C7 C8 1.511(9) . . no C9 C10 1.535(11) . . no C9 C11 1.501(10) . . no C12 C13 1.512(10) . . no C14 C15 1.540(10) . . no C14 C16 1.527(10) . . no C17 C18 1.506(9) . . no C1 H1 0.9802 . . no C1 H1' 0.9797 . . no C1 H1" 0.9795 . . no C2 H2 0.9794 . . no C2 H2' 0.9798 . . no C2 H2" 0.9805 . . no C3 H3 0.9795 . . no C3 H3' 0.9799 . . no C3 H3" 0.9799 . . no C5 H5 0.9902 . . no C5 H5' 0.9897 . . no C6 H6 0.9901 . . no C6 H6' 0.9895 . . no C7 H7 0.9897 . . no C7 H7' 0.9892 . . no C8 H8 0.9895 . . no C8 H8' 0.9899 . . no C9 H9 1.0001 . . no C10 H10 0.9800 . . no C10 H10' 0.9805 . . no C10 H10" 0.9796 . . no C11 H11 0.9807 . . no C11 H11' 0.9800 . . no C11 H11" 0.9799 . . no C12 H12 0.9909 . . no C12 H12' 0.9899 . . no C13 H13 0.9901 . . no C13 H13' 0.9904 . . no C14 H14 0.9996 . . no C15 H15 0.9799 . . no C15 H15' 0.9805 . . no C15 H15" 0.9803 . . no C16 H16 0.9802 . . no C16 H16' 0.9794 . . no C16 H16" 0.9804 . . no C17 H17 0.9896 . . no C17 H17' 0.9899 . . no C18 H18 0.9895 . . no C18 H18' 0.9904 . . no C19 H19 0.9897 . . no C19 H19' 0.9900 . . no C20 H20 0.9804 . . no C20 H20' 0.9798 . . no C20 H20" 0.9800 . . no C21 H21 0.9807 . . no C21 H21' 0.9800 . . no C21 H21" 0.9797 . . no C22 H22 0.9803 . . no C22 H22' 0.9801 . . no C22 H22" 0.9800 . . no C23 H23 0.9902 . . no C23 H23' 0.9900 . . no C24 H24 0.9800 . . no C24 H24' 0.9798 . . no C24 H24" 0.9802 . . no C25 H25 0.9804 . . no C25 H25' 0.9789 . . no C25 H25" 0.9805 . . no C26 H26 0.9800 . . no C26 H26' 0.9801 . . no C26 H26" 0.9800 . . 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 Y1 N2 72.38(17) . . . yes N1 Y1 N3 139.45(17) . . . yes N1 Y1 N4 104.95(17) . . . yes N1 Y1 C19 113.81(19) . . . yes N1 Y1 C23 95.9(2) . . . yes N2 Y1 N3 68.77(16) . . . yes N2 Y1 N4 65.54(16) . . . yes N2 Y1 C19 147.91(18) . . . yes N2 Y1 C23 109.8(2) . . . yes N3 Y1 N4 68.88(15) . . . yes N3 Y1 C19 105.26(18) . . . yes N3 Y1 C23 86.7(2) . . . yes N4 Y1 C19 82.74(17) . . . yes N4 Y1 C23 155.3(2) . . . yes C19 Y1 C23 101.1(2) . . . yes C19 Si1 C20 112.1(3) . . . yes C19 Si1 C21 112.5(4) . . . yes C19 Si1 C22 114.3(3) . . . yes C20 Si1 C21 106.3(4) . . . yes C20 Si1 C22 104.4(4) . . . yes C21 Si1 C22 106.6(4) . . . yes C23 Si2 C24 113.4(4) . . . yes C23 Si2 C25 112.4(4) . . . yes C23 Si2 C26 112.5(3) . . . yes C24 Si2 C25 105.8(4) . . . yes C24 Si2 C26 105.3(4) . . . yes C25 Si2 C26 106.8(4) . . . yes Y1 N1 C4 129.8(4) . . . yes Y1 N1 C5 119.0(4) . . . yes C4 N1 C5 110.8(5) . . . yes Y1 N2 C6 99.8(4) . . . yes Y1 N2 C7 114.5(4) . . . yes Y1 N2 C18 110.5(4) . . . yes C6 N2 C7 110.4(5) . . . yes C6 N2 C18 110.9(5) . . . yes C7 N2 C18 110.3(5) . . . yes Y1 N3 C8 100.9(3) . . . yes Y1 N3 C9 110.8(4) . . . yes Y1 N3 C12 112.3(4) . . . yes C8 N3 C9 108.7(5) . . . yes C8 N3 C12 112.4(5) . . . yes C9 N3 C12 111.2(5) . . . yes Y1 N4 C13 99.0(4) . . . yes Y1 N4 C14 112.1(4) . . . yes Y1 N4 C17 113.3(4) . . . yes C13 N4 C14 109.4(5) . . . yes C13 N4 C17 111.7(5) . . . yes C14 N4 C17 110.8(5) . . . yes N1 C4 C1 106.8(5) . . . yes N1 C4 C2 112.8(5) . . . yes N1 C4 C3 111.0(6) . . . yes C1 C4 C2 108.3(6) . . . no C1 C4 C3 108.6(5) . . . no C2 C4 C3 109.2(6) . . . no N1 C5 C6 110.9(5) . . . yes N2 C6 C5 113.1(5) . . . yes N2 C7 C8 111.9(5) . . . yes N3 C8 C7 113.8(5) . . . yes N3 C9 C10 114.3(6) . . . yes N3 C9 C11 111.7(5) . . . yes C10 C9 C11 110.4(6) . . . no N3 C12 C13 114.8(6) . . . yes N4 C13 C12 115.4(6) . . . yes N4 C14 C15 116.1(6) . . . yes N4 C14 C16 110.4(5) . . . yes C15 C14 C16 110.0(6) . . . no N4 C17 C18 111.7(5) . . . yes N2 C18 C17 112.2(5) . . . yes Y1 C19 Si1 134.2(3) . . . yes Y1 C23 Si2 145.4(4) . . . yes C4 C1 H1 109.42 . . . no C4 C1 H1' 109.43 . . . no C4 C1 H1" 109.46 . . . no H1 C1 H1' 109.48 . . . no H1 C1 H1" 109.49 . . . no H1' C1 H1" 109.55 . . . no C4 C2 H2 109.50 . . . no C4 C2 H2' 109.46 . . . no C4 C2 H2" 109.41 . . . no H2 C2 H2' 109.53 . . . no H2 C2 H2" 109.48 . . . no H2' C2 H2" 109.45 . . . no C4 C3 H3 109.43 . . . no C4 C3 H3' 109.43 . . . no C4 C3 H3" 109.44 . . . no H3 C3 H3' 109.51 . . . no H3 C3 H3" 109.52 . . . no H3' C3 H3" 109.49 . . . no N1 C5 H5 109.40 . . . no N1 C5 H5' 109.45 . . . no C6 C5 H5 109.47 . . . no C6 C5 H5' 109.50 . . . no H5 C5 H5' 108.05 . . . no N2 C6 H6 108.92 . . . no N2 C6 H6' 108.98 . . . no C5 C6 H6 108.95 . . . no C5 C6 H6' 108.99 . . . no H6 C6 H6' 107.81 . . . no N2 C7 H7 109.19 . . . no N2 C7 H7' 109.23 . . . no C8 C7 H7 109.22 . . . no C8 C7 H7' 109.23 . . . no H7 C7 H7' 108.00 . . . no N3 C8 H8 108.78 . . . no N3 C8 H8' 108.79 . . . no C7 C8 H8 108.79 . . . no C7 C8 H8' 108.75 . . . no H8 C8 H8' 107.71 . . . no N3 C9 H9 106.61 . . . no C10 C9 H9 106.61 . . . no C11 C9 H9 106.67 . . . no C9 C10 H10 109.47 . . . no C9 C10 H10' 109.47 . . . no C9 C10 H10" 109.49 . . . no H10 C10 H10' 109.43 . . . no H10 C10 H10" 109.50 . . . no H10' C10 H10" 109.47 . . . no C9 C11 H11 109.48 . . . no C9 C11 H11' 109.53 . . . no C9 C11 H11" 109.51 . . . no H11 C11 H11' 109.41 . . . no H11 C11 H11" 109.42 . . . no H11' C11 H11" 109.48 . . . no N3 C12 H12 108.51 . . . no N3 C12 H12' 108.56 . . . no C13 C12 H12 108.56 . . . no C13 C12 H12' 108.63 . . . no H12 C12 H12' 107.49 . . . no N4 C13 H13 108.42 . . . no N4 C13 H13' 108.43 . . . no C12 C13 H13 108.43 . . . no C12 C13 H13' 108.46 . . . no H13 C13 H13' 107.44 . . . no N4 C14 H14 106.57 . . . no C15 C14 H14 106.65 . . . no C16 C14 H14 106.57 . . . no C14 C15 H15 109.51 . . . no C14 C15 H15' 109.48 . . . no C14 C15 H15" 109.52 . . . no H15 C15 H15' 109.44 . . . no H15 C15 H15" 109.46 . . . no H15' C15 H15" 109.41 . . . no C14 C16 H16 109.43 . . . no C14 C16 H16' 109.52 . . . no C14 C16 H16" 109.46 . . . no H16 C16 H16' 109.51 . . . no H16 C16 H16" 109.42 . . . no H16' C16 H16" 109.49 . . . no N4 C17 H17 109.30 . . . no N4 C17 H17' 109.27 . . . no C18 C17 H17 109.31 . . . no C18 C17 H17' 109.25 . . . no H17 C17 H17' 107.98 . . . no N2 C18 H18 109.18 . . . no N2 C18 H18' 109.11 . . . no C17 C18 H18 109.23 . . . no C17 C18 H18' 109.15 . . . no H18 C18 H18' 107.88 . . . no Y1 C19 H19 103.67 . . . no Y1 C19 H19' 103.66 . . . no Si1 C19 H19 103.65 . . . no Si1 C19 H19' 103.61 . . . no H19 C19 H19' 105.34 . . . no Si1 C20 H20 109.47 . . . no Si1 C20 H20' 109.49 . . . no Si1 C20 H20" 109.49 . . . no H20 C20 H20' 109.46 . . . no H20 C20 H20" 109.44 . . . no H20' C20 H20" 109.49 . . . no Si1 C21 H21 109.47 . . . no Si1 C21 H21' 109.49 . . . no Si1 C21 H21" 109.50 . . . no H21 C21 H21' 109.42 . . . no H21 C21 H21" 109.44 . . . no H21' C21 H21" 109.50 . . . no Si1 C22 H22 109.47 . . . no Si1 C22 H22' 109.49 . . . no Si1 C22 H22" 109.51 . . . no H22 C22 H22' 109.44 . . . no H22 C22 H22" 109.46 . . . no H22' C22 H22" 109.46 . . . no Y1 C23 H23 100.46 . . . no Y1 C23 H23' 100.47 . . . no Si2 C23 H23 100.55 . . . no Si2 C23 H23' 100.58 . . . no H23 C23 H23' 104.30 . . . no Si2 C24 H24 109.46 . . . no Si2 C24 H24' 109.47 . . . no Si2 C24 H24" 109.47 . . . no H24 C24 H24' 109.49 . . . no H24 C24 H24" 109.45 . . . no H24' C24 H24" 109.47 . . . no Si2 C25 H25 109.44 . . . no Si2 C25 H25' 109.51 . . . no Si2 C25 H25" 109.43 . . . no H25 C25 H25' 109.53 . . . no H25 C25 H25" 109.40 . . . no H25' C25 H25" 109.51 . . . no Si2 C26 H26 109.50 . . . no Si2 C26 H26' 109.48 . . . no Si2 C26 H26" 109.47 . . . no H26 C26 H26' 109.46 . . . no H26 C26 H26" 109.46 . . . no H26' C26 H26" 109.46 . . . 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 Y1 N1 C4 -174.9(5) . . . . no N2 Y1 N1 C5 13.6(4) . . . . no N3 Y1 N1 C4 168.0(4) . . . . no N3 Y1 N1 C5 -3.6(6) . . . . no N4 Y1 N1 C4 -117.2(5) . . . . no N4 Y1 N1 C5 71.3(4) . . . . no C19 Y1 N1 C4 -28.6(5) . . . . no C19 Y1 N1 C5 159.8(4) . . . . no C23 Y1 N1 C4 76.2(5) . . . . no C23 Y1 N1 C5 -95.3(5) . . . . no N1 Y1 N2 C6 -34.3(4) . . . . no N1 Y1 N2 C7 -152.2(4) . . . . no N1 Y1 N2 C18 82.5(4) . . . . no N3 Y1 N2 C6 133.8(4) . . . . no N3 Y1 N2 C7 15.9(4) . . . . no N3 Y1 N2 C18 -109.4(4) . . . . no N4 Y1 N2 C6 -150.5(4) . . . . no N4 Y1 N2 C7 91.6(4) . . . . no N4 Y1 N2 C18 -33.7(4) . . . . no C19 Y1 N2 C6 -141.2(4) . . . . no C19 Y1 N2 C7 100.9(5) . . . . no C19 Y1 N2 C18 -24.4(6) . . . . no C23 Y1 N2 C6 55.7(4) . . . . no C23 Y1 N2 C7 -62.2(4) . . . . no C23 Y1 N2 C18 172.5(4) . . . . no N1 Y1 N3 C8 -19.9(5) . . . . no N1 Y1 N3 C9 -134.9(4) . . . . no N1 Y1 N3 C12 100.0(4) . . . . no N2 Y1 N3 C8 -37.4(3) . . . . no N2 Y1 N3 C9 -152.4(4) . . . . no N2 Y1 N3 C12 82.5(4) . . . . no N4 Y1 N3 C8 -108.4(4) . . . . no N4 Y1 N3 C9 136.6(4) . . . . no N4 Y1 N3 C12 11.5(4) . . . . no C19 Y1 N3 C8 175.8(3) . . . . no C19 Y1 N3 C9 60.9(4) . . . . no C19 Y1 N3 C12 -64.2(4) . . . . no C23 Y1 N3 C8 75.3(4) . . . . no C23 Y1 N3 C9 -39.7(4) . . . . no C23 Y1 N3 C12 -164.8(4) . . . . no N1 Y1 N4 C13 -172.2(4) . . . . no N1 Y1 N4 C14 72.5(4) . . . . no N1 Y1 N4 C17 -53.7(4) . . . . no N2 Y1 N4 C13 -109.9(4) . . . . no N2 Y1 N4 C14 134.8(4) . . . . no N2 Y1 N4 C17 8.5(4) . . . . no N3 Y1 N4 C13 -34.4(4) . . . . no N3 Y1 N4 C14 -149.7(4) . . . . no N3 Y1 N4 C17 84.0(4) . . . . no C19 Y1 N4 C13 75.0(4) . . . . no C19 Y1 N4 C14 -40.3(4) . . . . no C19 Y1 N4 C17 -166.5(4) . . . . no C23 Y1 N4 C13 -25.7(7) . . . . no C23 Y1 N4 C14 -141.0(5) . . . . no C23 Y1 N4 C17 92.7(6) . . . . no N1 Y1 C19 Si1 92.9(4) . . . . no N2 Y1 C19 Si1 -172.4(3) . . . . no N3 Y1 C19 Si1 -98.2(4) . . . . no N4 Y1 C19 Si1 -163.9(4) . . . . no C23 Y1 C19 Si1 -8.6(5) . . . . no N1 Y1 C23 Si2 70.5(6) . . . . no N2 Y1 C23 Si2 -2.8(7) . . . . no N3 Y1 C23 Si2 -68.9(6) . . . . no N4 Y1 C23 Si2 -77.1(8) . . . . no C19 Y1 C23 Si2 -173.8(6) . . . . no C20 Si1 C19 Y1 104.9(5) . . . . no C21 Si1 C19 Y1 -135.4(5) . . . . no C22 Si1 C19 Y1 -13.7(6) . . . . no C26 Si2 C23 Y1 -28.2(8) . . . . no C24 Si2 C23 Y1 -147.6(6) . . . . no C25 Si2 C23 Y1 92.4(7) . . . . no C5 N1 C4 C3 68.1(7) . . . . no Y1 N1 C5 C6 10.3(7) . . . . no C5 N1 C4 C2 -54.8(7) . . . . no Y1 N1 C4 C1 14.3(7) . . . . no Y1 N1 C4 C2 133.1(5) . . . . no Y1 N1 C4 C3 -104.0(6) . . . . no C4 N1 C5 C6 -162.8(5) . . . . no C5 N1 C4 C1 -173.6(5) . . . . no C7 N2 C6 C5 174.3(5) . . . . no C18 N2 C6 C5 -63.1(7) . . . . no Y1 N2 C6 C5 53.4(5) . . . . no C6 N2 C7 C8 -102.3(6) . . . . no C18 N2 C7 C8 134.7(6) . . . . no Y1 N2 C7 C8 9.3(6) . . . . no C7 N2 C18 C17 -68.0(7) . . . . no Y1 N2 C18 C17 59.7(6) . . . . no C6 N2 C18 C17 169.4(5) . . . . no Y1 N3 C9 C11 -60.9(6) . . . . no C12 N3 C9 C11 64.8(7) . . . . no Y1 N3 C12 C13 14.2(7) . . . . no C8 N3 C12 C13 127.2(6) . . . . no C9 N3 C12 C13 -110.6(6) . . . . no C8 N3 C9 C10 62.7(7) . . . . no C8 N3 C9 C11 -171.0(6) . . . . no C12 N3 C9 C10 -61.5(7) . . . . no Y1 N3 C8 C7 60.9(6) . . . . no C9 N3 C8 C7 177.4(5) . . . . no C12 N3 C8 C7 -59.0(7) . . . . no Y1 N3 C9 C10 172.8(5) . . . . no C17 N4 C14 C16 62.2(7) . . . . no Y1 N4 C17 C18 17.5(6) . . . . no C13 N4 C17 C18 128.2(6) . . . . no C14 N4 C17 C18 -109.5(6) . . . . no Y1 N4 C14 C15 168.5(5) . . . . no Y1 N4 C14 C16 -65.4(6) . . . . no C13 N4 C14 C15 59.7(7) . . . . no C13 N4 C14 C16 -174.2(5) . . . . no Y1 N4 C13 C12 59.7(6) . . . . no C14 N4 C13 C12 177.1(6) . . . . no C17 N4 C13 C12 -59.9(7) . . . . no C17 N4 C14 C15 -63.9(7) . . . . no N1 C5 C6 N2 -47.2(7) . . . . no N2 C7 C8 N3 -50.7(7) . . . . no N3 C12 C13 N4 -55.9(8) . . . . no N4 C17 C18 N2 -50.8(7) . . . . 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 Y1 H1 2.9939 . . no Y1 H1" 3.3279 . . no Y1 H3" 3.9710 . . no Y1 H11" 3.0520 . . no Y1 H16' 3.1851 . . no Si1 H1 3.4756 . . no Si1 H11" 3.2330 . . no Si2 H8 3.3157 . . no Si2 H9 3.2984 . . no N1 H18 2.9059 . . no C1 C19 3.473(9) . . no C11 C13 3.492(10) . . no C13 C11 3.492(10) . . no C16 C18 3.353(10) . . no C18 C16 3.353(10) . . no C19 C1 3.473(9) . . no C1 H19' 3.0790 . . no C2 H5' 2.9347 . . no C2 H5 2.6895 . . no C3 H5' 2.5559 . . no C3 H26' 3.0614 . 2_666 no C5 H2" 2.6398 . . no C5 H18 2.5372 . . no C5 H2 3.0748 . . no C5 H3 2.7445 . . no C6 H7' 3.0407 . 2_566 no C7 H17 2.7541 . . no C7 H12 2.5595 . . no C8 H10' 2.6767 . . no C9 H23 2.8925 . . no C10 H12' 2.5719 . . no C10 H8' 2.6300 . . no C11 H20 2.9211 . . no C11 H13 2.9700 . . no C11 H12' 2.7394 . . no C11 H23 3.0425 . . no C12 H7 2.7528 . . no C12 H10 2.7245 . . no C12 H17 2.5744 . . no C12 H11 2.6977 . . no C13 H19 3.0193 . . no C13 H11 3.0411 . . no C13 H15 2.7147 . . no C14 H19 3.0838 . . no C14 H16 3.0076 . 2_565 no C14 H19' 3.0930 . . no C15 H17' 2.6235 . . no C15 H13' 2.6182 . . no C16 H18 2.8275 . . no C16 H17' 2.6763 . . no C17 H7 2.5898 . . no C17 H15" 2.7462 . . no C17 H16" 2.6863 . . no C17 H12 2.7207 . . no C18 H10" 2.7666 . 1_565 no C18 H16" 3.0190 . . no C18 H5 2.7614 . . no C19 H1 2.9949 . . no C19 H1" 3.0470 . . no C19 H11" 2.7107 . . no C19 H13 2.9961 . . no C19 H14 2.6642 . . no C20 H11" 3.0768 . . no C22 H13' 2.7786 . 1_655 no C23 H8 3.0787 . . no C23 H9 2.7127 . . no C23 H22" 3.0765 . . no C25 H9 2.8143 . . no C25 H10' 3.0481 . 2_556 no C26 H6 2.8759 . . no H1 Y1 2.9939 . . no H1 Si1 3.4756 . . no H1 C19 2.9949 . . no H1 H3" 2.5627 . . no H1 H22 2.4800 . . no H1' H2' 2.4344 . . no H1' H3' 2.4177 . . no H1" Y1 3.3279 . . no H1" C19 3.0470 . . no H1" H2 2.5051 . . no H1" H19' 2.4305 . . no H2 C5 3.0748 . . no H2 H1" 2.5051 . . no H2' H1' 2.4344 . . no H2' H3' 2.5477 . . no H2" C5 2.6398 . . no H2" H3 2.4241 . . no H2" H5 2.3253 . . no H2" H5' 2.4865 . . no H3 C5 2.7445 . . no H3 H2" 2.4241 . . no H3 H5' 2.0281 . . no H3' H1' 2.4177 . . no H3' H2' 2.5477 . . no H3" Y1 3.9710 . . no H3" H1 2.5627 . . no H5 C2 2.6895 . . no H5 C18 2.7614 . . no H5 H2" 2.3253 . . no H5 H18 2.0924 . . no H5' C2 2.9347 . . no H5' C3 2.5559 . . no H5' H2" 2.4865 . . no H5' H3 2.0281 . . no H6 C26 2.8759 . . no H6 H7' 2.3912 . . no H6 H26 2.5309 . . no H6 H26" 2.4467 . . no H6' H7' 2.3237 . . no H6' H18' 2.4999 . . no H6' H26" 2.5993 . 2_566 no H7 C12 2.7528 . . no H7 C17 2.5898 . . no H7 H12 2.0522 . . no H7 H17 2.0735 . . no H7 H18' 2.3566 . . no H7 H24" 2.4144 . 1_455 no H7' H6 2.3912 . . no H7' H6' 2.3237 . . no H7' C6 3.0407 . 2_566 no H8 Si2 3.3157 . . no H8 C23 3.0787 . . no H8 H9 2.3004 . . no H8' C10 2.6300 . . no H8' H10' 2.0786 . . no H8' H12 2.4438 . . no H9 Si2 3.2984 . . no H9 C23 2.7127 . . no H9 C25 2.8143 . . no H9 H8 2.3004 . . no H9 H23 2.1780 . . no H9 H25 2.4892 . . no H9 H25" 2.5626 . . no H10 C12 2.7245 . . no H10 H11 2.5875 . . no H10 H12' 2.0204 . . no H10' C8 2.6767 . . no H10' H8' 2.0786 . . no H10' C25 3.0481 . 2_556 no H10' H25' 2.3859 . 2_556 no H10" C18 2.7666 . 1_545 no H10" H11' 2.4238 . . no H10" H18 2.3569 . 1_545 no H10" H18' 2.3015 . 1_545 no H11 C12 2.6977 . . no H11 C13 3.0411 . . no H11 H10 2.5875 . . no H11 H12' 2.2423 . . no H11 H13 2.4654 . . no H11' H10" 2.4238 . . no H11" Y1 3.0520 . . no H11" Si1 3.2330 . . no H11" C19 2.7107 . . no H11" C20 3.0768 . . no H11" H19 2.4408 . . no H11" H20 2.4269 . . no H11" H23 2.5521 . . no H12 C7 2.5595 . . no H12 C17 2.7207 . . no H12 H7 2.0522 . . no H12 H8' 2.4438 . . no H12 H17 2.0307 . . no H12' C10 2.5719 . . no H12' C11 2.7394 . . no H12' H10 2.0204 . . no H12' H11 2.2423 . . no H13 C11 2.9700 . . no H13 C19 2.9961 . . no H13 H11 2.4654 . . no H13 H14 2.3078 . . no H13 H19 2.2123 . . no H13' C15 2.6182 . . no H13' C22 2.7786 . 1_455 no H13' H15 2.1415 . . no H13' H17 2.4320 . . no H13' H22 2.2649 . 1_455 no H13' H22' 2.4701 . 1_455 no H14 C19 2.6642 . . no H14 H13 2.3078 . . no H14 H19 2.2608 . . no H14 H19' 2.3222 . . no H14 H16 2.3472 . 2_565 no H15 C13 2.7147 . . no H15 H13' 2.1415 . . no H15 H20' 2.5752 . 2_555 no H15' H16 2.4637 . . no H15' H19' 2.5458 . 2_565 no H15" C17 2.7462 . . no H15" H16" 2.5868 . . no H15" H17' 2.0756 . . no H16 H15' 2.4637 . . no H16 C14 3.0076 . 2_565 no H16 H14 2.3472 . 2_565 no H16' Y1 3.1851 . . no H16' H18 2.5265 . . no H16" C17 2.6863 . . no H16" C18 3.0190 . . no H16" H15" 2.5868 . . no H16" H17' 2.1918 . . no H16" H18 2.4488 . . no H17 C7 2.7541 . . no H17 C12 2.5744 . . no H17 H7 2.0735 . . no H17 H12 2.0307 . . no H17 H13' 2.4320 . . no H17' C15 2.6235 . . no H17' C16 2.6763 . . no H17' H15" 2.0756 . . no H17' H16" 2.1918 . . no H18 N1 2.9059 . . no H18 C5 2.5372 . . no H18 C16 2.8275 . . no H18 H5 2.0924 . . no H18 H10" 2.3569 . 1_565 no H18 H16' 2.5265 . . no H18 H16" 2.4488 . . no H18' H6' 2.4999 . . no H18' H7 2.3566 . . no H18' H10" 2.3015 . 1_565 no H19 C13 3.0193 . . no H19 C14 3.0838 . . no H19 H11" 2.4408 . . no H19 H13 2.2123 . . no H19 H14 2.2608 . . no H19' C1 3.0790 . . no H19' C14 3.0930 . . no H19' H1" 2.4305 . . no H19' H14 2.3222 . . no H19' H15' 2.5458 . 2_565 no H20 C11 2.9211 . . no H20 H11" 2.4269 . . no H20' H15 2.5752 . 2_555 no H20" H20" 2.5828 . 2_555 no H22 H1 2.4800 . . no H22 H13' 2.2649 . 1_655 no H22' H13' 2.4701 . 1_655 no H22" C23 3.0765 . . no H22" H23 2.5676 . . no H23 C9 2.8925 . . no H23 C11 3.0425 . . no H23 H9 2.1780 . . no H23 H11" 2.5521 . . no H23 H22" 2.5676 . . no H24" H7 2.4144 . 1_655 no H25 H9 2.4892 . . no H25' H10' 2.3859 . 2_556 no H25" H9 2.5626 . . no H26 H6 2.5309 . . no H26' C3 3.0614 . 2_666 no H26" H6 2.4467 . . no H26" H6' 2.5993 . 2_566 no # End of Crystallographic Information File