# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Marcus Cole' _publ_contact_author_email M.COLE@UNSW.EDU.AU _publ_section_title ; The Synthesis of a Dichloroalane Complex and its Reaction with an alpha-Diimine ; loop_ _publ_author_name 'Marcus Cole' 'Sean G Alexander' 'Samantha K. Furfari' 'Matthias Hilder' 'Jonathan C Morris' ; J.B.Patrick ; # Attachment 'Revised_Compound_4_CIF.txt' data_COMPOUND_4 _database_code_depnum_ccdc_archive 'CCDC 693606' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common (AlCl2(MesNC(=IMes)C(H)NMes)) _chemical_melting_point 603 _chemical_formula_moiety 'C41 H47 Al Cl2 N4' _chemical_formula_sum 'C41 H47 Al Cl2 N4' _chemical_formula_weight 693.71 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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_int_tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.0810(2) _cell_length_b 18.3266(4) _cell_length_c 21.1938(4) _cell_angle_alpha 90.00 _cell_angle_beta 91.942(1) _cell_angle_gamma 90.00 _cell_volume 3913.32(14) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 47016 _cell_measurement_theta_min 3.53 _cell_measurement_theta_max 28.35 _exptl_crystal_description prism _exptl_crystal_colour yellow-orange _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.177 _exptl_crystal_density_method none _exptl_crystal_F_000 1472 _exptl_absorpt_coefficient_mu 0.221 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8429 _exptl_absorpt_correction_T_max 0.9167 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method 'psi 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 47016 _diffrn_reflns_av_R_equivalents 0.1163 _diffrn_reflns_av_sigmaI/netI 0.1473 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.53 _diffrn_reflns_theta_max 28.35 _reflns_number_total 9591 _reflns_number_gt 5219 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZO-SMN _computing_data_reduction X-Seed _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed / POV-Ray' _computing_publication_material 'Microsoft Office 2000' _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^)+(0.1439P)^2^+0.3514P] 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 9591 _refine_ls_number_parameters 445 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1932 _refine_ls_R_factor_gt 0.0961 _refine_ls_wR_factor_ref 0.2571 _refine_ls_wR_factor_gt 0.2069 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.003 _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 Cl1 Cl 0.09429(10) 0.75407(6) 0.35366(5) 0.0383(3) Uani 1 1 d . . . Cl2 Cl 0.06722(9) 0.59919(6) 0.44439(5) 0.0357(3) Uani 1 1 d . . . Al1 Al -0.02572(10) 0.65996(7) 0.36806(5) 0.0224(3) Uani 1 1 d . . . N1 N -0.2045(3) 0.67988(17) 0.37356(14) 0.0206(7) Uani 1 1 d . . . N2 N -0.0622(3) 0.60230(17) 0.29761(14) 0.0227(7) Uani 1 1 d . . . N3 N -0.4904(3) 0.61961(17) 0.38453(13) 0.0185(7) Uani 1 1 d . . . N4 N -0.4997(3) 0.59990(17) 0.28351(13) 0.0203(7) Uani 1 1 d . . . C1 C -0.2746(3) 0.6346(2) 0.32913(17) 0.0202(8) Uani 1 1 d . . . C2 C -0.1966(3) 0.5945(2) 0.29084(17) 0.0219(8) Uani 1 1 d . . . H2 H -0.2348 0.5620 0.2603 0.026 Uiso 1 1 calc R . . C3 C -0.2513(3) 0.7520(2) 0.38649(17) 0.0226(8) Uani 1 1 d . . . C4 C -0.2419(3) 0.7777(2) 0.44913(18) 0.0250(9) Uani 1 1 d . . . C5 C -0.2888(4) 0.8473(2) 0.4627(2) 0.0326(10) Uani 1 1 d . . . H5 H -0.2835 0.8642 0.5051 0.039 Uiso 1 1 calc R . . C6 C -0.3429(4) 0.8927(2) 0.4163(2) 0.0317(10) Uani 1 1 d . . . C7 C -0.3402(4) 0.8685(2) 0.3547(2) 0.0298(10) Uani 1 1 d . . . H7 H -0.3733 0.8999 0.3221 0.036 Uiso 1 1 calc R . . C8 C -0.2911(4) 0.8003(2) 0.33786(18) 0.0238(9) Uani 1 1 d . . . C9 C -0.1760(4) 0.7320(2) 0.50020(17) 0.0314(10) Uani 1 1 d . . . H9A H -0.0794 0.7357 0.4974 0.047 Uiso 1 1 calc R . . H9B H -0.2031 0.6809 0.4949 0.047 Uiso 1 1 calc R . . H9C H -0.2026 0.7496 0.5416 0.047 Uiso 1 1 calc R . . C10 C -0.3959(4) 0.9673(3) 0.4328(2) 0.0497(13) Uani 1 1 d . . . H10A H -0.4906 0.9635 0.4413 0.075 Uiso 1 1 calc R . . H10B H -0.3836 1.0007 0.3974 0.075 Uiso 1 1 calc R . . H10C H -0.3478 0.9859 0.4704 0.075 Uiso 1 1 calc R . . C11 C -0.2625(4) 0.7842(2) 0.27006(18) 0.0305(10) Uani 1 1 d . . . H11A H -0.2999 0.8230 0.2431 0.046 Uiso 1 1 calc R . . H11B H -0.3028 0.7374 0.2578 0.046 Uiso 1 1 calc R . . H11C H -0.1663 0.7817 0.2651 0.046 Uiso 1 1 calc R . . C12 C 0.0204(3) 0.5611(2) 0.25686(17) 0.0224(9) Uani 1 1 d . . . C13 C 0.0727(4) 0.5947(2) 0.20379(18) 0.0268(9) Uani 1 1 d . . . C14 C 0.1528(4) 0.5533(3) 0.16518(17) 0.0296(10) Uani 1 1 d . . . H14 H 0.1900 0.5763 0.1297 0.036 Uiso 1 1 calc R . . C15 C 0.1806(4) 0.4804(2) 0.17613(19) 0.0300(10) Uani 1 1 d . . . C16 C 0.1283(4) 0.4487(2) 0.22949(19) 0.0299(10) Uani 1 1 d . . . H16 H 0.1474 0.3990 0.2384 0.036 Uiso 1 1 calc R . . C17 C 0.0489(4) 0.4875(2) 0.27030(19) 0.0287(9) Uani 1 1 d . . . C18 C 0.0402(5) 0.6728(2) 0.1880(2) 0.0396(11) Uani 1 1 d . . . H18A H 0.0711 0.7044 0.2227 0.059 Uiso 1 1 calc R . . H18B H -0.0560 0.6782 0.1816 0.059 Uiso 1 1 calc R . . H18C H 0.0843 0.6868 0.1493 0.059 Uiso 1 1 calc R . . C19 C 0.2586(4) 0.4362(3) 0.1305(2) 0.0437(12) Uani 1 1 d . . . H19A H 0.1975 0.4126 0.0999 0.066 Uiso 1 1 calc R . . H19B H 0.3100 0.3988 0.1536 0.066 Uiso 1 1 calc R . . H19C H 0.3191 0.4683 0.1082 0.066 Uiso 1 1 calc R . . C20 C -0.0080(5) 0.4499(3) 0.3268(2) 0.0404(11) Uani 1 1 d . . . H20A H 0.0263 0.4000 0.3298 0.061 Uiso 1 1 calc R . . H20B H -0.1050 0.4486 0.3220 0.061 Uiso 1 1 calc R . . H20C H 0.0177 0.4768 0.3653 0.061 Uiso 1 1 calc R . . C21 C -0.4157(3) 0.6195(2) 0.33291(17) 0.0196(8) Uani 1 1 d . . . C22 C -0.6202(3) 0.6007(2) 0.36781(17) 0.0222(9) Uani 1 1 d . . . H22 H -0.6922 0.5978 0.3955 0.027 Uiso 1 1 calc R . . C23 C -0.6258(3) 0.5875(2) 0.30625(18) 0.0227(9) Uani 1 1 d . . . H23 H -0.7019 0.5724 0.2821 0.027 Uiso 1 1 calc R . . C24 C -0.4503(3) 0.6243(2) 0.45115(17) 0.0216(8) Uani 1 1 d . . . C25 C -0.3736(3) 0.5678(2) 0.47782(17) 0.0223(9) Uani 1 1 d . . . C26 C -0.3482(4) 0.5716(2) 0.54267(18) 0.0279(9) Uani 1 1 d . . . H26 H -0.2932 0.5354 0.5621 0.034 Uiso 1 1 calc R . . C27 C -0.3997(4) 0.6260(2) 0.57998(18) 0.0283(9) Uani 1 1 d . . . C28 C -0.4777(4) 0.6795(2) 0.55104(18) 0.0268(9) Uani 1 1 d . . . H28 H -0.5148 0.7165 0.5763 0.032 Uiso 1 1 calc R . . C29 C -0.5033(3) 0.6805(2) 0.48608(18) 0.0243(9) Uani 1 1 d . . . C30 C -0.3184(4) 0.5065(2) 0.44006(18) 0.0267(9) Uani 1 1 d . . . H30A H -0.2362 0.5224 0.4208 0.040 Uiso 1 1 calc R . . H30B H -0.3832 0.4922 0.4069 0.040 Uiso 1 1 calc R . . H30C H -0.2995 0.4647 0.4678 0.040 Uiso 1 1 calc R . . C31 C -0.3696(5) 0.6279(3) 0.65041(19) 0.0444(12) Uani 1 1 d . . . H31A H -0.3492 0.5785 0.6655 0.067 Uiso 1 1 calc R . . H31B H -0.4469 0.6467 0.6720 0.067 Uiso 1 1 calc R . . H31C H -0.2931 0.6598 0.6593 0.067 Uiso 1 1 calc R . . C32 C -0.5865(4) 0.7412(2) 0.45601(18) 0.0291(10) Uani 1 1 d . . . H32A H -0.6762 0.7230 0.4461 0.044 Uiso 1 1 calc R . . H32B H -0.5457 0.7574 0.4171 0.044 Uiso 1 1 calc R . . H32C H -0.5913 0.7822 0.4855 0.044 Uiso 1 1 calc R . . C33 C -0.4755(3) 0.5999(2) 0.21702(17) 0.0216(8) Uani 1 1 d . . . C34 C -0.5014(4) 0.6640(2) 0.18326(19) 0.0295(10) Uani 1 1 d . . . C35 C -0.4759(4) 0.6629(3) 0.1189(2) 0.0428(12) Uani 1 1 d . . . H35 H -0.4895 0.7063 0.0950 0.051 Uiso 1 1 calc R . . C36 C -0.4320(4) 0.6015(3) 0.08865(19) 0.0414(12) Uani 1 1 d . . . C37 C -0.4165(4) 0.5375(3) 0.12316(19) 0.0349(11) Uani 1 1 d . . . H37 H -0.3902 0.4942 0.1023 0.042 Uiso 1 1 calc R . . C38 C -0.4388(3) 0.5352(2) 0.18821(17) 0.0245(9) Uani 1 1 d . . . C39 C -0.5619(4) 0.7299(2) 0.2137(2) 0.0401(11) Uani 1 1 d . . . H39A H -0.6580 0.7229 0.2161 0.060 Uiso 1 1 calc R . . H39B H -0.5441 0.7734 0.1885 0.060 Uiso 1 1 calc R . . H39C H -0.5230 0.7361 0.2564 0.060 Uiso 1 1 calc R . . C40 C -0.4058(6) 0.6026(4) 0.0186(2) 0.0655(17) Uani 1 1 d . . . H40A H -0.4765 0.6300 -0.0038 0.098 Uiso 1 1 calc R . . H40B H -0.4040 0.5525 0.0025 0.098 Uiso 1 1 calc R . . H40C H -0.3202 0.6261 0.0118 0.098 Uiso 1 1 calc R . . C41 C -0.4294(4) 0.4645(2) 0.2238(2) 0.0332(10) Uani 1 1 d . . . H41A H -0.3750 0.4715 0.2626 0.050 Uiso 1 1 calc R . . H41B H -0.3885 0.4274 0.1975 0.050 Uiso 1 1 calc R . . H41C H -0.5186 0.4485 0.2347 0.050 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0278(6) 0.0346(7) 0.0519(7) 0.0003(5) -0.0062(5) -0.0124(5) Cl2 0.0234(5) 0.0503(7) 0.0330(6) 0.0072(5) -0.0040(4) 0.0081(5) Al1 0.0149(5) 0.0252(7) 0.0269(7) -0.0015(5) -0.0023(5) -0.0017(5) N1 0.0164(15) 0.0219(18) 0.0232(17) -0.0018(14) -0.0052(13) -0.0004(13) N2 0.0162(15) 0.0235(18) 0.0282(18) -0.0023(14) -0.0003(13) 0.0022(13) N3 0.0124(14) 0.0248(18) 0.0182(16) -0.0012(13) -0.0019(12) 0.0038(13) N4 0.0126(14) 0.0280(19) 0.0201(16) -0.0018(14) -0.0029(12) 0.0015(13) C1 0.0164(18) 0.022(2) 0.021(2) -0.0004(16) -0.0061(15) -0.0009(16) C2 0.0197(19) 0.023(2) 0.023(2) 0.0006(16) -0.0030(16) -0.0011(16) C3 0.0133(17) 0.022(2) 0.032(2) -0.0051(18) -0.0004(16) -0.0037(16) C4 0.0153(18) 0.030(2) 0.030(2) -0.0035(18) 0.0021(16) -0.0077(16) C5 0.026(2) 0.041(3) 0.032(2) -0.015(2) 0.0038(18) -0.0055(19) C6 0.021(2) 0.029(3) 0.045(3) -0.011(2) 0.0036(19) -0.0008(18) C7 0.0183(19) 0.023(2) 0.047(3) 0.002(2) -0.0022(18) 0.0005(17) C8 0.0215(19) 0.020(2) 0.029(2) -0.0017(17) -0.0033(17) 0.0012(16) C9 0.028(2) 0.041(3) 0.025(2) -0.0046(19) -0.0053(18) -0.0073(19) C10 0.031(2) 0.045(3) 0.073(3) -0.016(3) 0.004(2) 0.012(2) C11 0.034(2) 0.028(2) 0.029(2) 0.0046(19) -0.0048(18) 0.0020(19) C12 0.0129(17) 0.029(2) 0.025(2) -0.0074(17) -0.0058(15) 0.0003(16) C13 0.023(2) 0.031(2) 0.026(2) -0.0023(18) -0.0055(17) 0.0016(18) C14 0.024(2) 0.046(3) 0.019(2) -0.0011(19) 0.0014(17) 0.0018(19) C15 0.018(2) 0.039(3) 0.032(2) -0.008(2) -0.0085(18) 0.0039(18) C16 0.026(2) 0.023(2) 0.040(2) -0.0053(19) -0.0090(19) 0.0040(18) C17 0.024(2) 0.027(2) 0.035(2) -0.0062(19) -0.0038(18) -0.0017(18) C18 0.048(3) 0.039(3) 0.032(2) 0.008(2) 0.006(2) 0.010(2) C19 0.036(3) 0.052(3) 0.043(3) -0.020(2) -0.002(2) 0.013(2) C20 0.046(3) 0.027(3) 0.049(3) 0.004(2) 0.009(2) -0.002(2) C21 0.0162(17) 0.018(2) 0.025(2) -0.0008(16) -0.0025(16) 0.0039(15) C22 0.0124(17) 0.027(2) 0.027(2) -0.0018(17) -0.0023(15) 0.0011(15) C23 0.0098(17) 0.026(2) 0.033(2) -0.0026(17) -0.0027(16) 0.0004(15) C24 0.0160(18) 0.025(2) 0.024(2) -0.0001(17) -0.0031(15) -0.0062(16) C25 0.0172(18) 0.024(2) 0.025(2) 0.0022(17) -0.0010(16) -0.0048(16) C26 0.028(2) 0.027(2) 0.029(2) 0.0105(18) -0.0035(18) -0.0018(18) C27 0.033(2) 0.031(2) 0.021(2) 0.0038(18) -0.0015(17) -0.0117(19) C28 0.025(2) 0.031(2) 0.025(2) -0.0070(18) 0.0011(17) -0.0052(18) C29 0.0156(18) 0.027(2) 0.030(2) -0.0020(18) -0.0006(16) -0.0031(16) C30 0.026(2) 0.026(2) 0.028(2) -0.0001(18) 0.0000(17) 0.0054(17) C31 0.061(3) 0.046(3) 0.026(2) 0.006(2) -0.006(2) -0.007(3) C32 0.025(2) 0.029(2) 0.033(2) -0.0092(19) -0.0054(18) 0.0069(18) C33 0.0136(17) 0.030(2) 0.021(2) 0.0018(17) -0.0045(15) 0.0001(16) C34 0.023(2) 0.034(3) 0.032(2) 0.0051(19) -0.0060(18) 0.0017(18) C35 0.037(3) 0.054(3) 0.037(3) 0.019(2) -0.005(2) 0.005(2) C36 0.033(2) 0.069(4) 0.021(2) 0.004(2) -0.0025(19) 0.001(2) C37 0.027(2) 0.049(3) 0.029(2) -0.007(2) 0.0007(18) 0.002(2) C38 0.0158(18) 0.033(2) 0.025(2) -0.0026(18) -0.0026(16) 0.0002(16) C39 0.034(2) 0.032(3) 0.054(3) 0.003(2) -0.004(2) 0.011(2) C40 0.068(4) 0.099(5) 0.030(3) 0.008(3) 0.006(3) 0.011(3) C41 0.037(2) 0.027(2) 0.036(2) -0.0059(19) 0.0024(19) 0.0000(19) _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 Cl1 Al1 2.1346(15) . ? Cl2 Al1 2.1524(15) . ? Al1 N1 1.846(3) . ? Al1 N2 1.856(3) . ? N1 C1 1.424(5) . ? N1 C3 1.434(5) . ? N2 C2 1.365(4) . ? N2 C12 1.435(5) . ? N3 C21 1.349(4) . ? N3 C22 1.388(4) . ? N3 C24 1.458(4) . ? N4 C21 1.372(4) . ? N4 C23 1.393(4) . ? N4 C33 1.438(5) . ? C1 C2 1.364(5) . ? C1 C21 1.454(5) . ? C3 C8 1.406(5) . ? C3 C4 1.409(5) . ? C4 C5 1.394(6) . ? C4 C9 1.505(6) . ? C5 C6 1.385(6) . ? C6 C7 1.381(6) . ? C6 C10 1.512(6) . ? C7 C8 1.396(5) . ? C8 C11 1.504(5) . ? C12 C17 1.406(6) . ? C12 C13 1.401(5) . ? C13 C14 1.393(5) . ? C13 C18 1.505(6) . ? C14 C15 1.383(6) . ? C15 C16 1.391(6) . ? C15 C19 1.504(6) . ? C16 C17 1.393(6) . ? C17 C20 1.511(6) . ? C22 C23 1.326(5) . ? C24 C29 1.386(5) . ? C24 C25 1.399(5) . ? C25 C26 1.391(5) . ? C25 C30 1.498(5) . ? C26 C27 1.383(6) . ? C27 C28 1.387(6) . ? C27 C31 1.513(5) . ? C28 C29 1.392(5) . ? C29 C32 1.520(5) . ? C33 C38 1.390(5) . ? C33 C34 1.396(5) . ? C34 C35 1.396(6) . ? C34 C39 1.507(6) . ? C35 C36 1.376(7) . ? C36 C37 1.389(6) . ? C36 C40 1.517(6) . ? C37 C38 1.405(5) . ? C38 C41 1.500(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Al1 N2 89.77(13) . . ? N1 Al1 Cl1 114.11(11) . . ? N2 Al1 Cl1 116.30(11) . . ? N1 Al1 Cl2 117.11(11) . . ? N2 Al1 Cl2 112.30(11) . . ? Cl1 Al1 Cl2 106.93(6) . . ? C1 N1 C3 120.3(3) . . ? C1 N1 Al1 107.9(2) . . ? C3 N1 Al1 121.5(2) . . ? C2 N2 C12 118.4(3) . . ? C2 N2 Al1 108.3(2) . . ? C12 N2 Al1 132.9(2) . . ? C21 N3 C22 109.9(3) . . ? C21 N3 C24 129.9(3) . . ? C22 N3 C24 119.3(3) . . ? C21 N4 C23 109.0(3) . . ? C21 N4 C33 128.8(3) . . ? C23 N4 C33 121.7(3) . . ? C2 C1 N1 115.1(3) . . ? C2 C1 C21 120.9(3) . . ? N1 C1 C21 122.6(3) . . ? C1 C2 N2 118.1(3) . . ? C8 C3 C4 119.3(4) . . ? C8 C3 N1 121.8(3) . . ? C4 C3 N1 118.4(3) . . ? C5 C4 C3 119.1(4) . . ? C5 C4 C9 120.4(4) . . ? C3 C4 C9 120.4(4) . . ? C6 C5 C4 122.2(4) . . ? C5 C6 C7 117.3(4) . . ? C5 C6 C10 120.9(4) . . ? C7 C6 C10 121.8(4) . . ? C6 C7 C8 123.2(4) . . ? C7 C8 C3 118.1(4) . . ? C7 C8 C11 120.0(4) . . ? C3 C8 C11 121.2(3) . . ? C17 C12 C13 120.3(4) . . ? C17 C12 N2 120.1(4) . . ? C13 C12 N2 119.6(3) . . ? C14 C13 C12 118.3(4) . . ? C14 C13 C18 120.9(4) . . ? C12 C13 C18 120.8(4) . . ? C15 C14 C13 123.0(4) . . ? C14 C15 C16 117.3(4) . . ? C14 C15 C19 121.3(4) . . ? C16 C15 C19 121.2(4) . . ? C15 C16 C17 122.3(4) . . ? C16 C17 C12 118.8(4) . . ? C16 C17 C20 120.1(4) . . ? C12 C17 C20 121.1(4) . . ? N3 C21 N4 105.8(3) . . ? N3 C21 C1 128.2(3) . . ? N4 C21 C1 126.0(3) . . ? C23 C22 N3 107.7(3) . . ? C22 C23 N4 107.6(3) . . ? C29 C24 C25 123.5(3) . . ? C29 C24 N3 117.5(3) . . ? C25 C24 N3 118.6(3) . . ? C26 C25 C24 116.3(4) . . ? C26 C25 C30 120.4(3) . . ? C24 C25 C30 123.3(3) . . ? C27 C26 C25 122.7(4) . . ? C26 C27 C28 118.3(4) . . ? C26 C27 C31 120.9(4) . . ? C28 C27 C31 120.8(4) . . ? C27 C28 C29 122.0(4) . . ? C28 C29 C24 117.1(3) . . ? C28 C29 C32 120.4(4) . . ? C24 C29 C32 122.5(3) . . ? C38 C33 C34 122.8(4) . . ? C38 C33 N4 119.1(3) . . ? C34 C33 N4 117.9(3) . . ? C33 C34 C35 116.8(4) . . ? C33 C34 C39 121.7(4) . . ? C35 C34 C39 121.4(4) . . ? C36 C35 C34 122.7(4) . . ? C35 C36 C37 118.5(4) . . ? C35 C36 C40 121.0(5) . . ? C37 C36 C40 120.4(5) . . ? C36 C37 C38 121.5(4) . . ? C33 C38 C37 117.4(4) . . ? C33 C38 C41 121.9(3) . . ? C37 C38 C41 120.6(4) . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 28.35 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.424 _refine_diff_density_min -0.438 _refine_diff_density_rms 0.073 _chemical_compound_source THF-Hexane #===END