# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_coden_Cambridge 182 _publ_requested_journal Chem.Commun. _publ_contact_author_name 'Chunming Cui' _publ_contact_author_address ;State Key Laboratory of Elemento-Organic Chemistry Nankai University Tianjin, 300071 China ; _publ_contact_author_email cmcui@nankai.edu.cn _publ_contact_author_phone 86-22-23503461 _publ_contact_author_fax 86-22-23503461 loop_ _publ_author_name _publ_author_address 'Chunming Cui' ;State Key Laboratory of Elemento-Organic Chemistry Nankai University Tianjin, 300071 China ; 'Xiaofei Li' ;State Key Laboratory of Elemento-Organic Chemistry Nankai University Tianjin, 300071 China ; 'Haibin Song' ;State Key Laboratory of Elemento-Organic Chemistry Nankai University Tianjin, 300071 China ; 'Jianyang Zhang' ; ? ; _publ_section_title ; Formation of Aluminacyclobutenes via Carbon Monoxide and Isocyanide Insertion ; data_51130c _database_code_depnum_ccdc_archive 'CCDC 296206' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H78 Al N3 O Si2' _chemical_formula_weight 772.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0645 0.0514 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.672(3) _cell_length_b 13.588(4) _cell_length_c 18.468(6) _cell_angle_alpha 72.022(4) _cell_angle_beta 87.112(4) _cell_angle_gamma 80.639(4) _cell_volume 2513.3(14) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4528 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 25.51 _exptl_crystal_description BLOCK _exptl_crystal_colour YELLOW _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas NONE _exptl_crystal_density_diffrn 1.020 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 848 _exptl_absorpt_coefficient_mu 0.121 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.580114 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'APEX II CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13739 _diffrn_reflns_av_R_equivalents 0.0184 _diffrn_reflns_av_sigmaI/netI 0.0343 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 25.03 _reflns_number_total 8763 _reflns_number_gt 6488 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART APEX II' _computing_cell_refinement 'Bruker SMART APEX II' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.4755P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8763 _refine_ls_number_parameters 497 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0650 _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.1361 _refine_ls_wR_factor_gt 0.1214 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.000 _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 Si1 Si 0.82572(6) -0.03894(5) 0.16267(4) 0.0628(2) Uani 1 1 d . . . Si2 Si 0.45229(5) 0.03359(5) 0.16982(3) 0.04934(16) Uani 1 1 d . . . Al1 Al 0.74139(5) 0.19527(4) 0.21535(3) 0.03575(15) Uani 1 1 d . . . N1 N 0.84620(14) 0.17780(12) 0.30010(8) 0.0414(4) Uani 1 1 d . . . N2 N 0.82319(13) 0.30157(11) 0.14533(8) 0.0375(3) Uani 1 1 d . . . N3 N 0.44297(14) 0.21318(12) 0.24158(9) 0.0452(4) Uani 1 1 d . . . C1 C 0.8977(3) 0.5425(3) 0.16047(19) 0.1001(10) Uani 1 1 d . . . H1A H 0.9606 0.4853 0.1564 0.150 Uiso 1 1 calc R . . H1B H 0.9118 0.5585 0.2062 0.150 Uiso 1 1 calc R . . H1C H 0.9038 0.6028 0.1173 0.150 Uiso 1 1 calc R . . C2 C 0.6683(3) 0.5972(2) 0.18059(16) 0.0839(8) Uani 1 1 d . . . H2A H 0.6747 0.6637 0.1437 0.126 Uiso 1 1 calc R . . H2B H 0.6835 0.6004 0.2305 0.126 Uiso 1 1 calc R . . H2C H 0.5847 0.5805 0.1787 0.126 Uiso 1 1 calc R . . C3 C 0.7671(2) 0.51229(17) 0.16287(13) 0.0599(6) Uani 1 1 d . . . H3 H 0.7662 0.4478 0.2053 0.072 Uiso 1 1 calc R . . C4 C 0.73648(19) 0.48893(15) 0.09136(11) 0.0473(5) Uani 1 1 d . . . C5 C 0.6813(2) 0.57041(17) 0.03023(13) 0.0586(6) Uani 1 1 d . . . H5 H 0.6651 0.6379 0.0343 0.070 Uiso 1 1 calc R . . C6 C 0.6501(2) 0.55424(18) -0.03568(13) 0.0641(6) Uani 1 1 d . . . H6 H 0.6127 0.6102 -0.0756 0.077 Uiso 1 1 calc R . . C7 C 0.6739(2) 0.45544(18) -0.04282(12) 0.0594(6) Uani 1 1 d . . . H7 H 0.6515 0.4450 -0.0876 0.071 Uiso 1 1 calc R . . C8 C 0.73125(18) 0.37009(15) 0.01568(11) 0.0456(5) Uani 1 1 d . . . C9 C 0.7544(2) 0.26419(17) 0.00319(12) 0.0536(5) Uani 1 1 d . . . H9 H 0.7935 0.2132 0.0494 0.064 Uiso 1 1 calc R . . C10 C 0.8458(3) 0.2621(2) -0.06341(16) 0.0941(9) Uani 1 1 d . . . H10A H 0.8096 0.3117 -0.1094 0.141 Uiso 1 1 calc R . . H10B H 0.8598 0.1932 -0.0690 0.141 Uiso 1 1 calc R . . H10C H 0.9252 0.2800 -0.0535 0.141 Uiso 1 1 calc R . . C11 C 0.6295(3) 0.2313(2) -0.00977(16) 0.0771(7) Uani 1 1 d . . . H11A H 0.5719 0.2361 0.0311 0.116 Uiso 1 1 calc R . . H11B H 0.6451 0.1604 -0.0114 0.116 Uiso 1 1 calc R . . H11C H 0.5929 0.2767 -0.0571 0.116 Uiso 1 1 calc R . . C12 C 0.76211(17) 0.38840(14) 0.08289(10) 0.0409(4) Uani 1 1 d . . . C13 C 1.0288(2) 0.3366(2) 0.08158(13) 0.0650(6) Uani 1 1 d . . . H13A H 1.0546 0.2912 0.0510 0.098 Uiso 1 1 calc R . . H13B H 1.1027 0.3529 0.1003 0.098 Uiso 1 1 calc R . . H13C H 0.9791 0.4001 0.0513 0.098 Uiso 1 1 calc R . . C14 C 0.95016(17) 0.28258(15) 0.14797(11) 0.0443(4) Uani 1 1 d . . . C15 C 1.01644(18) 0.21212(16) 0.21100(11) 0.0467(5) Uani 1 1 d . . . H15 H 1.1020 0.1908 0.2032 0.056 Uiso 1 1 calc R . . C16 C 0.97052(18) 0.16967(15) 0.28418(11) 0.0446(4) Uani 1 1 d . . . C17 C 1.0662(2) 0.1104(2) 0.34577(13) 0.0643(6) Uani 1 1 d . . . H17A H 1.0415 0.1274 0.3917 0.096 Uiso 1 1 calc R . . H17B H 1.1483 0.1295 0.3300 0.096 Uiso 1 1 calc R . . H17C H 1.0697 0.0365 0.3548 0.096 Uiso 1 1 calc R . . C18 C 0.7610(3) 0.4365(2) 0.37866(19) 0.0992(10) Uani 1 1 d . . . H18A H 0.6791 0.4339 0.3606 0.149 Uiso 1 1 calc R . . H18B H 0.7900 0.5001 0.3490 0.149 Uiso 1 1 calc R . . H18C H 0.7547 0.4343 0.4311 0.149 Uiso 1 1 calc R . . C19 C 0.9855(3) 0.3489(3) 0.3985(2) 0.1072(10) Uani 1 1 d . . . H19A H 0.9805 0.3449 0.4514 0.161 Uiso 1 1 calc R . . H19B H 1.0117 0.4140 0.3695 0.161 Uiso 1 1 calc R . . H19C H 1.0461 0.2918 0.3921 0.161 Uiso 1 1 calc R . . C20 C 0.8552(3) 0.34257(19) 0.37098(14) 0.0712(7) Uani 1 1 d . . . H20 H 0.8625 0.3481 0.3168 0.085 Uiso 1 1 calc R . . C21 C 0.8097(2) 0.23953(18) 0.41244(12) 0.0583(6) Uani 1 1 d . . . C22 C 0.7703(3) 0.2221(2) 0.48780(14) 0.0784(8) Uani 1 1 d . . . H22 H 0.7721 0.2737 0.5109 0.094 Uiso 1 1 calc R . . C23 C 0.7289(3) 0.1305(3) 0.52855(14) 0.0868(9) Uani 1 1 d . . . H23 H 0.7024 0.1205 0.5787 0.104 Uiso 1 1 calc R . . C24 C 0.7266(2) 0.0539(2) 0.49540(14) 0.0755(7) Uani 1 1 d . . . H24 H 0.6978 -0.0078 0.5236 0.091 Uiso 1 1 calc R . . C25 C 0.7661(2) 0.06541(18) 0.42050(12) 0.0570(6) Uani 1 1 d . . . C26 C 0.7664(2) -0.02463(18) 0.38909(13) 0.0661(6) Uani 1 1 d . . . H26 H 0.7933 -0.0023 0.3358 0.079 Uiso 1 1 calc R . . C27 C 0.8618(3) -0.1196(2) 0.43202(18) 0.0976(10) Uani 1 1 d . . . H27A H 0.9450 -0.1001 0.4284 0.146 Uiso 1 1 calc R . . H27B H 0.8628 -0.1751 0.4100 0.146 Uiso 1 1 calc R . . H27C H 0.8374 -0.1429 0.4846 0.146 Uiso 1 1 calc R . . C28 C 0.6340(3) -0.0550(2) 0.39133(18) 0.0955(9) Uani 1 1 d . . . H28A H 0.6062 -0.0787 0.4432 0.143 Uiso 1 1 calc R . . H28B H 0.6371 -0.1103 0.3687 0.143 Uiso 1 1 calc R . . H28C H 0.5756 0.0047 0.3634 0.143 Uiso 1 1 calc R . . C29 C 0.80669(18) 0.15975(16) 0.37928(10) 0.0479(5) Uani 1 1 d . . . C30 C 0.55691(17) 0.18769(13) 0.22029(10) 0.0376(4) Uani 1 1 d . . . C31 C 0.58951(17) 0.09475(14) 0.18982(10) 0.0401(4) Uani 1 1 d . . . C32 C 0.71909(17) 0.07173(14) 0.18399(10) 0.0416(4) Uani 1 1 d . . . C33 C 0.9924(3) -0.0253(3) 0.1782(3) 0.1412(18) Uani 1 1 d . . . H33A H 1.0127 0.0382 0.1426 0.212 Uiso 1 1 calc R . . H33B H 1.0491 -0.0840 0.1709 0.212 Uiso 1 1 calc R . . H33C H 1.0012 -0.0232 0.2292 0.212 Uiso 1 1 calc R . . C34 C 0.7993(4) -0.1691(2) 0.23059(19) 0.1038(11) Uani 1 1 d . . . H34A H 0.8206 -0.1725 0.2813 0.156 Uiso 1 1 calc R . . H34B H 0.8520 -0.2243 0.2162 0.156 Uiso 1 1 calc R . . H34C H 0.7117 -0.1768 0.2289 0.156 Uiso 1 1 calc R . . C35 C 0.8204(3) -0.0430(2) 0.06268(17) 0.0977(10) Uani 1 1 d . . . H35A H 0.7351 -0.0463 0.0504 0.147 Uiso 1 1 calc R . . H35B H 0.8759 -0.1038 0.0578 0.147 Uiso 1 1 calc R . . H35C H 0.8474 0.0189 0.0285 0.147 Uiso 1 1 calc R . . C36 C 0.3679(2) -0.0239(2) 0.26003(15) 0.0739(7) Uani 1 1 d . . . H36A H 0.3492 0.0267 0.2872 0.111 Uiso 1 1 calc R . . H36B H 0.4209 -0.0850 0.2909 0.111 Uiso 1 1 calc R . . H36C H 0.2902 -0.0430 0.2485 0.111 Uiso 1 1 calc R . . C37 C 0.4973(3) -0.0721(2) 0.12460(19) 0.0933(9) Uani 1 1 d . . . H37A H 0.4220 -0.0947 0.1132 0.140 Uiso 1 1 calc R . . H37B H 0.5499 -0.1302 0.1589 0.140 Uiso 1 1 calc R . . H37C H 0.5432 -0.0460 0.0784 0.140 Uiso 1 1 calc R . . C38 C 0.3392(2) 0.1356(2) 0.10292(15) 0.0723(7) Uani 1 1 d . . . H38A H 0.2632 0.1079 0.0997 0.108 Uiso 1 1 calc R . . H38B H 0.3775 0.1563 0.0535 0.108 Uiso 1 1 calc R . . H38C H 0.3186 0.1953 0.1211 0.108 Uiso 1 1 calc R . . C39 C 0.41547(18) 0.29612(16) 0.27914(12) 0.0487(5) Uani 1 1 d . . . C40 C 0.4120(3) 0.2414(2) 0.36423(14) 0.0834(8) Uani 1 1 d . . . H40A H 0.3558 0.1902 0.3745 0.125 Uiso 1 1 calc R . . H40B H 0.3821 0.2920 0.3902 0.125 Uiso 1 1 calc R . . H40C H 0.4958 0.2073 0.3818 0.125 Uiso 1 1 calc R . . C41 C 0.5083(2) 0.3739(2) 0.25985(18) 0.0808(8) Uani 1 1 d . . . H41A H 0.5887 0.3403 0.2834 0.121 Uiso 1 1 calc R . . H41B H 0.4760 0.4318 0.2784 0.121 Uiso 1 1 calc R . . H41C H 0.5189 0.3988 0.2056 0.121 Uiso 1 1 calc R . . C42 C 0.2829(2) 0.35504(19) 0.25263(14) 0.0644(6) Uani 1 1 d . . . H42A H 0.2838 0.3884 0.1986 0.097 Uiso 1 1 calc R . . H42B H 0.2586 0.4071 0.2780 0.097 Uiso 1 1 calc R . . H42C H 0.2231 0.3066 0.2646 0.097 Uiso 1 1 calc R . . O1 O 0.6637(8) 0.3454(4) 0.6241(3) 0.236(2) Uani 1 1 d . . . C43 C 0.4660(10) 0.3441(7) 0.5741(8) 0.300(8) Uani 1 1 d . . . H43A H 0.4523 0.4035 0.5292 0.450 Uiso 1 1 d R . . H43B H 0.3857 0.3292 0.5971 0.450 Uiso 1 1 d R . . H43C H 0.5092 0.2845 0.5607 0.450 Uiso 1 1 d R . . C44 C 0.5423(14) 0.3659(10) 0.6284(8) 0.328(9) Uani 1 1 d . . . H44A H 0.5201 0.4397 0.6238 0.393 Uiso 1 1 calc R . . H44B H 0.5172 0.3271 0.6791 0.393 Uiso 1 1 calc R . . C45 C 0.7340(14) 0.3646(10) 0.6714(8) 0.383(11) Uani 1 1 d . . . H45A H 0.7076 0.3273 0.7222 0.460 Uiso 1 1 calc R . . H45B H 0.7124 0.4387 0.6659 0.460 Uiso 1 1 calc R . . C46 C 0.8609(13) 0.3431(10) 0.6696(9) 0.418(11) Uani 1 1 d . . . H46A H 0.8890 0.2690 0.6825 0.627 Uiso 1 1 d R . . H46B H 0.8953 0.3700 0.7054 0.627 Uiso 1 1 d R . . H46C H 0.8893 0.3769 0.6193 0.627 Uiso 1 1 d 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 Si1 0.0484(4) 0.0521(4) 0.0948(5) -0.0375(3) -0.0067(3) 0.0045(3) Si2 0.0430(3) 0.0526(3) 0.0571(4) -0.0199(3) -0.0015(3) -0.0140(3) Al1 0.0307(3) 0.0372(3) 0.0378(3) -0.0094(2) -0.0001(2) -0.0047(2) N1 0.0359(9) 0.0479(9) 0.0366(8) -0.0081(7) -0.0015(6) -0.0042(7) N2 0.0325(8) 0.0402(8) 0.0380(8) -0.0087(6) -0.0007(6) -0.0065(6) N3 0.0347(9) 0.0472(9) 0.0552(10) -0.0174(8) 0.0037(7) -0.0081(7) C1 0.089(2) 0.119(3) 0.114(2) -0.055(2) -0.0095(18) -0.0336(19) C2 0.115(2) 0.0605(16) 0.0810(18) -0.0302(14) 0.0054(16) -0.0104(15) C3 0.0776(16) 0.0461(12) 0.0556(13) -0.0115(10) -0.0012(11) -0.0162(11) C4 0.0492(12) 0.0408(11) 0.0471(11) -0.0054(9) 0.0047(9) -0.0103(9) C5 0.0656(14) 0.0412(12) 0.0598(14) -0.0040(10) 0.0043(11) -0.0057(10) C6 0.0686(15) 0.0562(14) 0.0516(13) 0.0041(11) -0.0086(11) -0.0018(11) C7 0.0654(15) 0.0617(14) 0.0445(12) -0.0060(10) -0.0071(10) -0.0091(11) C8 0.0414(11) 0.0506(11) 0.0401(10) -0.0068(9) 0.0001(8) -0.0079(9) C9 0.0597(13) 0.0572(13) 0.0440(11) -0.0165(10) -0.0044(9) -0.0060(10) C10 0.109(2) 0.096(2) 0.0795(19) -0.0379(16) 0.0288(17) -0.0079(18) C11 0.0840(18) 0.0685(16) 0.0849(18) -0.0281(14) -0.0256(14) -0.0120(14) C12 0.0339(10) 0.0421(10) 0.0404(10) -0.0032(8) 0.0028(8) -0.0074(8) C13 0.0405(12) 0.0837(17) 0.0598(14) -0.0053(12) 0.0099(10) -0.0137(11) C14 0.0355(11) 0.0515(11) 0.0453(11) -0.0130(9) 0.0032(8) -0.0094(9) C15 0.0283(10) 0.0592(12) 0.0498(11) -0.0148(9) -0.0006(8) -0.0020(9) C16 0.0362(11) 0.0504(11) 0.0454(11) -0.0142(9) -0.0074(8) 0.0000(8) C17 0.0436(12) 0.0845(17) 0.0548(13) -0.0119(12) -0.0124(10) 0.0041(11) C18 0.117(3) 0.0752(19) 0.106(2) -0.0386(17) -0.0259(19) 0.0117(18) C19 0.099(2) 0.091(2) 0.129(3) -0.026(2) 0.000(2) -0.0215(19) C20 0.099(2) 0.0625(15) 0.0521(13) -0.0214(11) -0.0035(13) -0.0050(14) C21 0.0589(14) 0.0688(15) 0.0422(11) -0.0159(10) -0.0029(10) 0.0038(11) C22 0.0886(19) 0.094(2) 0.0481(14) -0.0258(14) 0.0007(13) 0.0067(16) C23 0.094(2) 0.108(2) 0.0431(14) -0.0106(15) 0.0163(13) -0.0001(17) C24 0.0740(17) 0.0848(19) 0.0505(14) 0.0034(13) 0.0051(12) -0.0126(14) C25 0.0489(12) 0.0658(14) 0.0436(12) -0.0001(10) -0.0038(9) -0.0039(10) C26 0.0751(16) 0.0584(14) 0.0537(13) 0.0035(11) -0.0103(11) -0.0166(12) C27 0.115(3) 0.0700(18) 0.092(2) -0.0079(16) -0.0314(18) 0.0056(17) C28 0.096(2) 0.092(2) 0.090(2) 0.0002(16) -0.0115(16) -0.0428(17) C29 0.0390(11) 0.0604(13) 0.0360(10) -0.0077(9) -0.0041(8) 0.0032(9) C30 0.0349(10) 0.0378(10) 0.0374(10) -0.0074(8) -0.0009(7) -0.0058(8) C31 0.0398(10) 0.0397(10) 0.0387(10) -0.0086(8) -0.0003(8) -0.0070(8) C32 0.0402(11) 0.0384(10) 0.0439(10) -0.0105(8) -0.0011(8) -0.0033(8) C33 0.0474(17) 0.136(3) 0.287(6) -0.146(4) -0.012(2) 0.0168(18) C34 0.141(3) 0.0520(16) 0.112(2) -0.0227(16) -0.034(2) 0.0077(17) C35 0.100(2) 0.093(2) 0.106(2) -0.0535(18) 0.0234(18) 0.0079(18) C36 0.0665(16) 0.0780(17) 0.0793(17) -0.0174(14) 0.0080(13) -0.0325(13) C37 0.0768(19) 0.103(2) 0.131(3) -0.078(2) -0.0086(17) -0.0152(16) C38 0.0510(14) 0.0794(17) 0.0832(17) -0.0152(14) -0.0151(12) -0.0150(12) C39 0.0372(11) 0.0527(12) 0.0602(13) -0.0245(10) 0.0076(9) -0.0066(9) C40 0.096(2) 0.0878(19) 0.0644(16) -0.0308(14) -0.0036(14) 0.0063(16) C41 0.0594(15) 0.0729(16) 0.133(2) -0.0634(17) 0.0218(15) -0.0201(13) C42 0.0469(13) 0.0678(15) 0.0764(16) -0.0252(12) 0.0046(11) 0.0026(11) O1 0.257(6) 0.223(5) 0.260(5) -0.155(4) 0.022(5) 0.029(4) C43 0.219(10) 0.142(5) 0.54(2) -0.129(9) 0.149(12) -0.032(6) C44 0.288(17) 0.275(13) 0.442(19) -0.206(12) 0.104(15) 0.054(11) C45 0.44(2) 0.373(15) 0.427(16) -0.320(14) -0.228(17) 0.147(14) C46 0.387(19) 0.362(15) 0.54(2) -0.244(15) -0.283(18) 0.123(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 Si1 C33 1.863(3) . ? Si1 C32 1.864(2) . ? Si1 C35 1.869(3) . ? Si1 C34 1.881(3) . ? Si2 C38 1.858(2) . ? Si2 C37 1.862(3) . ? Si2 C36 1.863(2) . ? Si2 C31 1.9004(19) . ? Al1 N1 1.9020(16) . ? Al1 N2 1.9141(15) . ? Al1 C30 1.9842(19) . ? Al1 C32 1.989(2) . ? Al1 C31 2.4310(19) . ? N1 C16 1.339(2) . ? N1 C29 1.458(2) . ? N2 C14 1.338(2) . ? N2 C12 1.460(2) . ? N3 C30 1.285(2) . ? N3 C39 1.480(2) . ? C1 C3 1.511(4) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.533(3) . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C3 C4 1.512(3) . ? C3 H3 0.9800 . ? C4 C5 1.390(3) . ? C4 C12 1.404(3) . ? C5 C6 1.368(3) . ? C5 H5 0.9300 . ? C6 C7 1.371(3) . ? C6 H6 0.9300 . ? C7 C8 1.396(3) . ? C7 H7 0.9300 . ? C8 C12 1.403(3) . ? C8 C9 1.506(3) . ? C9 C11 1.525(3) . ? C9 C10 1.536(3) . ? C9 H9 0.9800 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C13 C14 1.513(3) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 C15 1.395(3) . ? C15 C16 1.394(3) . ? C15 H15 0.9300 . ? C16 C17 1.506(3) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 C20 1.529(4) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 C20 1.529(4) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C21 1.518(3) . ? C20 H20 0.9800 . ? C21 C22 1.393(3) . ? C21 C29 1.405(3) . ? C22 C23 1.371(4) . ? C22 H22 0.9300 . ? C23 C24 1.364(4) . ? C23 H23 0.9300 . ? C24 C25 1.395(3) . ? C24 H24 0.9300 . ? C25 C29 1.398(3) . ? C25 C26 1.507(3) . ? C26 C28 1.531(4) . ? C26 C27 1.534(4) . ? C26 H26 0.9800 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C30 C31 1.519(2) . ? C31 C32 1.374(3) . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 C41 1.516(3) . ? C39 C40 1.519(3) . ? C39 C42 1.530(3) . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? O1 C44 1.284(12) . ? O1 C45 1.291(10) . ? C43 C44 1.449(15) . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C45 C46 1.339(16) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? 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 C33 Si1 C32 107.73(11) . . ? C33 Si1 C35 105.60(18) . . ? C32 Si1 C35 115.67(11) . . ? C33 Si1 C34 105.99(19) . . ? C32 Si1 C34 111.70(13) . . ? C35 Si1 C34 109.51(15) . . ? C38 Si2 C37 105.72(14) . . ? C38 Si2 C36 109.20(13) . . ? C37 Si2 C36 106.97(14) . . ? C38 Si2 C31 109.47(10) . . ? C37 Si2 C31 115.20(11) . . ? C36 Si2 C31 110.07(10) . . ? N1 Al1 N2 95.88(7) . . ? N1 Al1 C30 125.36(7) . . ? N2 Al1 C30 126.30(7) . . ? N1 Al1 C32 119.99(8) . . ? N2 Al1 C32 117.81(7) . . ? C30 Al1 C32 72.94(8) . . ? N1 Al1 C31 133.66(7) . . ? N2 Al1 C31 129.07(7) . . ? C30 Al1 C31 38.61(7) . . ? C32 Al1 C31 34.40(7) . . ? C16 N1 C29 118.49(15) . . ? C16 N1 Al1 113.99(12) . . ? C29 N1 Al1 127.03(12) . . ? C14 N2 C12 118.33(14) . . ? C14 N2 Al1 114.63(12) . . ? C12 N2 Al1 126.11(11) . . ? C30 N3 C39 119.71(16) . . ? C3 C1 H1A 109.5 . . ? C3 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C3 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 H2A 109.5 . . ? C3 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C3 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 C4 112.5(2) . . ? C1 C3 C2 109.4(2) . . ? C4 C3 C2 112.8(2) . . ? C1 C3 H3 107.3 . . ? C4 C3 H3 107.3 . . ? C2 C3 H3 107.3 . . ? C5 C4 C12 117.64(19) . . ? C5 C4 C3 119.05(19) . . ? C12 C4 C3 123.30(18) . . ? C6 C5 C4 121.9(2) . . ? C6 C5 H5 119.1 . . ? C4 C5 H5 119.1 . . ? C5 C6 C7 119.9(2) . . ? C5 C6 H6 120.1 . . ? C7 C6 H6 120.1 . . ? C6 C7 C8 121.4(2) . . ? C6 C7 H7 119.3 . . ? C8 C7 H7 119.3 . . ? C7 C8 C12 117.72(19) . . ? C7 C8 C9 118.09(18) . . ? C12 C8 C9 124.18(17) . . ? C8 C9 C11 110.75(19) . . ? C8 C9 C10 111.79(19) . . ? C11 C9 C10 110.4(2) . . ? C8 C9 H9 107.9 . . ? C11 C9 H9 107.9 . . ? C10 C9 H9 107.9 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C8 C12 C4 121.41(17) . . ? C8 C12 N2 119.59(17) . . ? C4 C12 N2 118.99(17) . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C14 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N2 C14 C15 122.23(16) . . ? N2 C14 C13 120.98(17) . . ? C15 C14 C13 116.79(17) . . ? C16 C15 C14 128.15(17) . . ? C16 C15 H15 115.9 . . ? C14 C15 H15 115.9 . . ? N1 C16 C15 122.24(17) . . ? N1 C16 C17 120.14(17) . . ? C15 C16 C17 117.60(18) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C20 C18 H18A 109.5 . . ? C20 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C20 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 H19A 109.5 . . ? C20 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C20 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 C19 112.5(2) . . ? C21 C20 C18 111.8(2) . . ? C19 C20 C18 108.8(2) . . ? C21 C20 H20 107.9 . . ? C19 C20 H20 107.9 . . ? C18 C20 H20 107.9 . . ? C22 C21 C29 118.0(2) . . ? C22 C21 C20 118.5(2) . . ? C29 C21 C20 123.57(19) . . ? C23 C22 C21 121.3(3) . . ? C23 C22 H22 119.3 . . ? C21 C22 H22 119.3 . . ? C24 C23 C22 119.9(2) . . ? C24 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? C23 C24 C25 121.9(2) . . ? C23 C24 H24 119.1 . . ? C25 C24 H24 119.1 . . ? C24 C25 C29 117.6(2) . . ? C24 C25 C26 118.7(2) . . ? C29 C25 C26 123.60(19) . . ? C25 C26 C28 111.8(2) . . ? C25 C26 C27 110.8(2) . . ? C28 C26 C27 110.4(2) . . ? C25 C26 H26 107.9 . . ? C28 C26 H26 107.9 . . ? C27 C26 H26 107.9 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C25 C29 C21 121.28(19) . . ? C25 C29 N1 120.37(19) . . ? C21 C29 N1 118.35(18) . . ? N3 C30 C31 120.27(16) . . ? N3 C30 Al1 152.21(15) . . ? C31 C30 Al1 86.81(11) . . ? C32 C31 C30 109.31(16) . . ? C32 C31 Si2 133.36(14) . . ? C30 C31 Si2 117.32(13) . . ? C32 C31 Al1 54.88(10) . . ? C30 C31 Al1 54.58(9) . . ? Si2 C31 Al1 171.48(10) . . ? C31 C32 Si1 132.95(15) . . ? C31 C32 Al1 90.72(12) . . ? Si1 C32 Al1 136.16(11) . . ? Si1 C33 H33A 109.5 . . ? Si1 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? Si1 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? Si1 C34 H34A 109.5 . . ? Si1 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? Si1 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? Si1 C35 H35A 109.5 . . ? Si1 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? Si1 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? Si2 C36 H36A 109.5 . . ? Si2 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? Si2 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? Si2 C37 H37A 109.5 . . ? Si2 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? Si2 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? Si2 C38 H38A 109.5 . . ? Si2 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? Si2 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? N3 C39 C41 114.38(16) . . ? N3 C39 C40 106.92(18) . . ? C41 C39 C40 111.3(2) . . ? N3 C39 C42 106.39(17) . . ? C41 C39 C42 108.66(19) . . ? C40 C39 C42 108.99(19) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C44 O1 C45 119.8(9) . . ? C44 C43 H43A 110.2 . . ? C44 C43 H43B 108.9 . . ? H43A C43 H43B 109.5 . . ? C44 C43 H43C 109.3 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? O1 C44 C43 118.4(11) . . ? O1 C44 H44A 107.7 . . ? C43 C44 H44A 107.7 . . ? O1 C44 H44B 107.7 . . ? C43 C44 H44B 107.7 . . ? H44A C44 H44B 107.1 . . ? O1 C45 C46 121.7(12) . . ? O1 C45 H45A 106.9 . . ? C46 C45 H45A 106.9 . . ? O1 C45 H45B 106.9 . . ? C46 C45 H45B 106.9 . . ? H45A C45 H45B 106.7 . . ? C45 C46 H46A 111.1 . . ? C45 C46 H46B 108.7 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 108.6 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? 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 Al1 N1 C16 -46.76(14) . . . . ? C30 Al1 N1 C16 169.83(13) . . . . ? C32 Al1 N1 C16 80.17(15) . . . . ? C31 Al1 N1 C16 120.17(14) . . . . ? N2 Al1 N1 C29 141.45(16) . . . . ? C30 Al1 N1 C29 -1.96(19) . . . . ? C32 Al1 N1 C29 -91.62(17) . . . . ? C31 Al1 N1 C29 -51.63(19) . . . . ? N1 Al1 N2 C14 44.40(14) . . . . ? C30 Al1 N2 C14 -172.70(13) . . . . ? C32 Al1 N2 C14 -84.08(15) . . . . ? C31 Al1 N2 C14 -123.43(13) . . . . ? N1 Al1 N2 C12 -146.84(14) . . . . ? C30 Al1 N2 C12 -3.94(18) . . . . ? C32 Al1 N2 C12 84.67(16) . . . . ? C31 Al1 N2 C12 45.33(17) . . . . ? C1 C3 C4 C5 -88.4(3) . . . . ? C2 C3 C4 C5 36.0(3) . . . . ? C1 C3 C4 C12 91.0(3) . . . . ? C2 C3 C4 C12 -144.6(2) . . . . ? C12 C4 C5 C6 1.3(3) . . . . ? C3 C4 C5 C6 -179.3(2) . . . . ? C4 C5 C6 C7 -0.4(4) . . . . ? C5 C6 C7 C8 -0.8(3) . . . . ? C6 C7 C8 C12 0.9(3) . . . . ? C6 C7 C8 C9 -179.9(2) . . . . ? C7 C8 C9 C11 -61.2(2) . . . . ? C12 C8 C9 C11 118.0(2) . . . . ? C7 C8 C9 C10 62.4(3) . . . . ? C12 C8 C9 C10 -118.5(2) . . . . ? C7 C8 C12 C4 0.0(3) . . . . ? C9 C8 C12 C4 -179.12(18) . . . . ? C7 C8 C12 N2 -179.47(16) . . . . ? C9 C8 C12 N2 1.4(3) . . . . ? C5 C4 C12 C8 -1.1(3) . . . . ? C3 C4 C12 C8 179.52(18) . . . . ? C5 C4 C12 N2 178.39(17) . . . . ? C3 C4 C12 N2 -1.0(3) . . . . ? C14 N2 C12 C8 91.4(2) . . . . ? Al1 N2 C12 C8 -77.0(2) . . . . ? C14 N2 C12 C4 -88.1(2) . . . . ? Al1 N2 C12 C4 103.49(18) . . . . ? C12 N2 C14 C15 170.16(18) . . . . ? Al1 N2 C14 C15 -20.1(2) . . . . ? C12 N2 C14 C13 -10.4(3) . . . . ? Al1 N2 C14 C13 159.32(16) . . . . ? N2 C14 C15 C16 -15.5(3) . . . . ? C13 C14 C15 C16 165.0(2) . . . . ? C29 N1 C16 C15 -162.19(19) . . . . ? Al1 N1 C16 C15 25.3(2) . . . . ? C29 N1 C16 C17 19.7(3) . . . . ? Al1 N1 C16 C17 -152.89(16) . . . . ? C14 C15 C16 N1 12.5(3) . . . . ? C14 C15 C16 C17 -169.3(2) . . . . ? C19 C20 C21 C22 72.5(3) . . . . ? C18 C20 C21 C22 -50.2(3) . . . . ? C19 C20 C21 C29 -106.6(3) . . . . ? C18 C20 C21 C29 130.7(2) . . . . ? C29 C21 C22 C23 -0.4(4) . . . . ? C20 C21 C22 C23 -179.6(3) . . . . ? C21 C22 C23 C24 0.4(4) . . . . ? C22 C23 C24 C25 0.4(4) . . . . ? C23 C24 C25 C29 -1.1(4) . . . . ? C23 C24 C25 C26 177.2(2) . . . . ? C24 C25 C26 C28 59.3(3) . . . . ? C29 C25 C26 C28 -122.4(2) . . . . ? C24 C25 C26 C27 -64.3(3) . . . . ? C29 C25 C26 C27 114.0(3) . . . . ? C24 C25 C29 C21 1.1(3) . . . . ? C26 C25 C29 C21 -177.2(2) . . . . ? C24 C25 C29 N1 -178.45(19) . . . . ? C26 C25 C29 N1 3.3(3) . . . . ? C22 C21 C29 C25 -0.3(3) . . . . ? C20 C21 C29 C25 178.8(2) . . . . ? C22 C21 C29 N1 179.20(19) . . . . ? C20 C21 C29 N1 -1.7(3) . . . . ? C16 N1 C29 C25 -103.3(2) . . . . ? Al1 N1 C29 C25 68.2(2) . . . . ? C16 N1 C29 C21 77.2(2) . . . . ? Al1 N1 C29 C21 -111.38(19) . . . . ? C39 N3 C30 C31 173.13(16) . . . . ? C39 N3 C30 Al1 7.4(4) . . . . ? N1 Al1 C30 N3 49.8(3) . . . . ? N2 Al1 C30 N3 -82.8(3) . . . . ? C32 Al1 C30 N3 164.9(3) . . . . ? C31 Al1 C30 N3 167.7(4) . . . . ? N1 Al1 C30 C31 -117.90(11) . . . . ? N2 Al1 C30 C31 109.48(11) . . . . ? C32 Al1 C30 C31 -2.86(10) . . . . ? N3 C30 C31 C32 -169.22(17) . . . . ? Al1 C30 C31 C32 4.19(14) . . . . ? N3 C30 C31 Si2 9.7(2) . . . . ? Al1 C30 C31 Si2 -176.92(10) . . . . ? N3 C30 C31 Al1 -173.41(19) . . . . ? C38 Si2 C31 C32 -125.6(2) . . . . ? C37 Si2 C31 C32 -6.6(2) . . . . ? C36 Si2 C31 C32 114.4(2) . . . . ? C38 Si2 C31 C30 55.85(17) . . . . ? C37 Si2 C31 C30 174.80(16) . . . . ? C36 Si2 C31 C30 -64.19(16) . . . . ? C38 Si2 C31 Al1 38.6(7) . . . . ? C37 Si2 C31 Al1 157.6(6) . . . . ? C36 Si2 C31 Al1 -81.4(7) . . . . ? N1 Al1 C31 C32 -80.17(14) . . . . ? N2 Al1 C31 C32 82.99(13) . . . . ? C30 Al1 C31 C32 -175.16(16) . . . . ? N1 Al1 C31 C30 95.00(12) . . . . ? N2 Al1 C31 C30 -101.85(12) . . . . ? C32 Al1 C31 C30 175.16(16) . . . . ? N1 Al1 C31 Si2 113.8(6) . . . . ? N2 Al1 C31 Si2 -83.0(7) . . . . ? C30 Al1 C31 Si2 18.8(6) . . . . ? C32 Al1 C31 Si2 -166.0(7) . . . . ? C30 C31 C32 Si1 171.49(14) . . . . ? Si2 C31 C32 Si1 -7.2(3) . . . . ? Al1 C31 C32 Si1 175.7(2) . . . . ? C30 C31 C32 Al1 -4.17(14) . . . . ? Si2 C31 C32 Al1 177.18(14) . . . . ? C33 Si1 C32 C31 -172.1(2) . . . . ? C35 Si1 C32 C31 70.1(2) . . . . ? C34 Si1 C32 C31 -56.1(2) . . . . ? C33 Si1 C32 Al1 1.6(2) . . . . ? C35 Si1 C32 Al1 -116.20(18) . . . . ? C34 Si1 C32 Al1 117.64(17) . . . . ? N1 Al1 C32 C31 124.61(11) . . . . ? N2 Al1 C32 C31 -119.41(11) . . . . ? C30 Al1 C32 C31 3.15(11) . . . . ? N1 Al1 C32 Si1 -50.81(17) . . . . ? N2 Al1 C32 Si1 65.17(16) . . . . ? C30 Al1 C32 Si1 -172.27(16) . . . . ? C31 Al1 C32 Si1 -175.4(2) . . . . ? C30 N3 C39 C41 24.8(3) . . . . ? C30 N3 C39 C40 -98.9(2) . . . . ? C30 N3 C39 C42 144.78(18) . . . . ? C45 O1 C44 C43 179.6(13) . . . . ? C44 O1 C45 C46 179.1(16) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.251 _refine_diff_density_min -0.170 _refine_diff_density_rms 0.034