#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006522.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2006522 loop_ _publ_author_name 'Favier, F.' 'Pascal, J. L.' 'Belin, C.' 'Tillard-Charbonnel, M.' _publ_section_title ; A New Pentachlorotellurate(IV): catena-Poly[hexakis(acetonitrile)aluminium tris[tetrachlorotellurate(IV)-\m-chloro] acetonitrile] ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1234 _journal_page_last 1236 _journal_volume 53 _journal_year 1997 _chemical_formula_iupac '[Al (C2 H3 N)6], [Te Cl5]3, C2 H3 N' _chemical_formula_moiety '(C2 H3 N)6 Al, (Te Cl5)3, C2 H3 N' _chemical_formula_structural '[Al (CH3 CN)6], [TeCl5]3, CH3 CN' _chemical_formula_sum 'C14 H21 Al Cl15 N7 Te3' _chemical_formula_weight 1228.91 _chemical_name_systematic ; catena-poly[hexakis(acetonitrile)aluminium tri{[tetrachlorotellurate(IV)]\m-chloro}]-acetonitrile solvate, ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 19.923(5) _cell_length_b 41.216(9) _cell_length_c 10.068(3) _cell_measurement_reflns_used 23 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 23.00 _cell_measurement_theta_min 22.14 _cell_volume 8267(4) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'own program' _computing_molecular_graphics 'ZORTEP (Zsolnai & Pritzkow, 1994)' _computing_structure_refinement 'SHELX76 (Sheldrick, 1976)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0578 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 44 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2320 _diffrn_reflns_theta_max 23.0 _diffrn_reflns_theta_min 2.04 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 3.115 _exptl_absorpt_correction_T_max 0.632 _exptl_absorpt_correction_T_min 0.125 _exptl_absorpt_correction_type analytical _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.975 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 4624 _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.04 _refine_diff_density_min -0.51 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.013 _refine_ls_goodness_of_fit_obs 1.013 _refine_ls_matrix_type full _refine_ls_number_parameters 286 _refine_ls_number_reflns 2316 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.044 _refine_ls_restrained_S_obs 1.013 _refine_ls_R_factor_all 0.0379 _refine_ls_R_factor_obs 0.0375 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0812 _refine_ls_wR_factor_obs 0.0788 _reflns_number_observed 2316 _reflns_number_total 2320 _reflns_observed_criterion >3sigma(I) _[local]_cod_data_source_file mu1301.cif _[local]_cod_data_source_block TeClAlAce _cod_database_code 2006522 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Te1 0.0475(7) 0.0384(6) 0.0469(8) 0.0065(5) -0.0009(7) 0.0031(7) Te2 0.0433(6) 0.0412(6) 0.0435(7) -0.0038(5) -0.0027(7) -0.0026(7) Te3 0.0654(7) 0.0346(6) 0.0364(7) 0.0007(6) 0.0065(7) -0.0019(7) Al1 0.047(4) 0.036(4) 0.032(4) 0.004(3) 0.008(4) -0.003(4) Al2 0.076(5) 0.044(4) 0.041(5) 0.000 0.005(5) 0.000 Cl1 0.084(4) 0.090(4) 0.055(3) -0.023(3) 0.018(3) -0.002(3) Cl2 0.060(3) 0.078(3) 0.072(4) -0.010(3) -0.022(3) 0.008(3) Cl3 0.200(6) 0.065(4) 0.141(7) 0.037(4) 0.093(6) -0.009(4) Cl4 0.074(3) 0.066(3) 0.066(4) -0.001(2) 0.003(3) -0.012(3) Cl5 0.134(4) 0.054(3) 0.075(4) -0.017(3) 0.037(4) 0.011(3) Cl6 0.154(5) 0.065(3) 0.078(4) 0.020(4) 0.028(4) -0.023(3) Cl7 0.098(4) 0.071(4) 0.118(6) -0.008(3) 0.003(4) 0.040(4) Cl8 0.095(4) 0.088(4) 0.072(4) -0.007(3) 0.000(4) 0.029(4) Cl9 0.079(4) 0.105(4) 0.098(5) -0.013(3) -0.023(3) -0.022(4) Cl10 0.098(4) 0.104(4) 0.110(5) -0.011(4) -0.053(4) 0.013(4) Cl11 0.085(4) 0.098(4) 0.078(4) 0.015(3) -0.015(3) 0.027(3) Cl12 0.060(3) 0.135(5) 0.129(6) 0.006(3) -0.038(4) 0.055(5) Cl13 0.174(6) 0.104(5) 0.087(5) 0.039(4) -0.005(5) -0.050(4) Cl14 0.085(4) 0.099(4) 0.125(6) -0.028(3) -0.010(4) 0.059(4) Cl15 0.110(4) 0.083(4) 0.133(6) 0.024(3) -0.004(4) -0.057(4) N9 0.17(2) 0.129(19) 0.14(2) -0.061(17) -0.043(19) 0.02(2) C9 0.106(18) 0.12(2) 0.088(19) -0.048(18) -0.028(17) 0.02(2) C99 0.14(2) 0.096(17) 0.088(18) -0.042(15) -0.021(18) -0.012(18) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Te1 0.95452(5) 0.64674(2) 0.16984(13) 0.0443(3) Uani d . 1 Te Te2 0.73447(5) 0.65638(2) 0.83355(13) 0.0427(3) Uani d . 1 Te Te3 0.83336(5) 0.55391(2) 0.51049(12) 0.0455(3) Uani d . 1 Te Al1 0 0 0 0.038(2) Uani d S 1 Al Al2 0.0222(4) 0.2500 0.3380(9) 0.054(2) Uani d S 1 Al Cl1 0.6707(2) 0.61914(12) 0.9835(5) 0.076(2) Uani d . 1 Cl Cl2 0.6404(2) 0.65998(11) 0.6874(5) 0.0702(15) Uani d . 1 Cl Cl3 1.0089(3) 0.60675(12) 0.0259(7) 0.135(3) Uani d . 1 Cl Cl4 0.7908(2) 0.60079(10) 0.6719(5) 0.0686(14) Uani d . 1 Cl Cl5 0.7910(3) 0.51685(11) 0.6637(6) 0.088(2) Uani d . 1 Cl Cl6 0.8718(3) 0.50996(11) 0.3734(5) 0.099(2) Uani d . 1 Cl Cl7 1.0047(3) 0.68905(12) 0.0386(6) 0.096(2) Uani d . 1 Cl Cl8 0.9011(2) 0.59775(12) 0.3134(6) 0.085(2) Uani d . 1 Cl Cl9 0.7229(2) 0.55150(13) 0.3971(6) 0.094(2) Uani d . 1 Cl Cl10 0.8371(3) 0.65511(12) 0.9973(6) 0.104(2) Uani d . 1 Cl Cl11 0.9404(2) 0.55175(12) 0.6328(6) 0.087(2) Uani d . 1 Cl Cl12 1.0484(2) 0.64465(14) 0.3090(7) 0.108(2) Uani d . 1 Cl Cl13 0.9100(3) 0.68833(13) 0.3202(6) 0.122(2) Uani d . 1 Cl Cl14 0.7959(2) 0.69438(13) 0.6906(6) 0.103(2) Uani d . 1 Cl Cl15 0.6928(3) 0.69997(13) 0.9528(6) 0.108(2) Uani d . 1 Cl N1 -0.0300(5) 0.0214(3) -0.1642(14) 0.041(3) Uiso d . 1 N C1 -0.0471(8) 0.0351(4) -0.2519(17) 0.049(5) Uiso d . 1 C C11 -0.0720(8) 0.0531(4) -0.3654(18) 0.078(6) Uiso d . 1 C H11A -0.0555(8) 0.0433(4) -0.4457(18) 0.094 Uiso calc R 1 H H11B -0.0568(8) 0.0751(4) -0.3602(18) 0.094 Uiso calc R 1 H H11C -0.1202(8) 0.0526(4) -0.3655(18) 0.094 Uiso calc R 1 H N2 -0.0796(6) -0.0276(3) -0.0039(13) 0.046(4) Uiso d . 1 N C2 -0.1267(8) -0.0417(4) 0.0065(18) 0.052(5) Uiso d . 1 C C22 -0.1893(8) -0.0594(4) 0.0116(19) 0.089(7) Uiso d . 1 C H22A -0.2257(8) -0.0445(4) 0.0245(19) 0.107 Uiso calc R 1 H H22B -0.1881(8) -0.0746(4) 0.0840(19) 0.107 Uiso calc R 1 H H22C -0.1956(8) -0.0709(4) -0.0703(19) 0.107 Uiso calc R 1 H N3 0.0502(6) -0.0313(3) -0.1008(13) 0.043(4) Uiso d . 1 N C3 0.0819(7) -0.0496(4) -0.1566(18) 0.047(5) Uiso d . 1 C C33 0.1191(8) -0.0731(4) -0.2271(19) 0.084(7) Uiso d . 1 C H33A 0.1510(8) -0.0831(4) -0.1686(19) 0.101 Uiso calc R 1 H H33B 0.1424(8) -0.0629(4) -0.2994(19) 0.101 Uiso calc R 1 H H33C 0.0892(8) -0.0894(4) -0.2614(19) 0.101 Uiso calc R 1 H N4 0.0781(9) 0.2500 0.175(2) 0.062(6) Uiso d S 1 N C4 0.1109(11) 0.2500 0.075(3) 0.058(8) Uiso d S 1 C C44 0.1512(11) 0.2500 -0.033(2) 0.071(8) Uiso d S 1 C H44A 0.1973(11) 0.2500 -0.005(2) 0.086 Uiso calc SR 1 H H44B 0.1425(11) 0.2690 -0.086(2) 0.086 Uiso calc PR 0.50 H H44C 0.1425(11) 0.2310 -0.086(2) 0.086 Uiso calc PR 0.50 H N5 0.0206(6) 0.2972(3) 0.3350(16) 0.063(4) Uiso d . 1 N C5 0.0253(8) 0.3247(4) 0.3365(19) 0.060(5) Uiso d . 1 C C55 0.0359(8) 0.3599(4) 0.341(2) 0.088(6) Uiso d . 1 C H55A 0.0115(8) 0.3689(4) 0.415(2) 0.105 Uiso calc R 1 H H55B 0.0204(8) 0.3695(4) 0.260(2) 0.105 Uiso calc R 1 H H55C 0.0829(8) 0.3643(4) 0.352(2) 0.105 Uiso calc R 1 H N6 -0.0327(9) 0.2500 0.501(2) 0.070(7) Uiso d S 1 N C6 -0.0522(14) 0.2500 0.603(3) 0.078(9) Uiso d S 1 C C66 -0.0885(14) 0.2500 0.725(3) 0.118(13) Uiso d S 1 C H66A -0.0727(14) 0.2674 0.781(3) 0.141 Uiso calc PR 0.50 H H66B -0.0818(14) 0.2297 0.770(3) 0.141 Uiso calc PR 0.50 H H66C -0.1355(14) 0.2530 0.708(3) 0.141 Uiso calc PR 0.50 H N7 -0.0583(11) 0.2500 0.226(2) 0.073(7) Uiso d S 1 N C7 -0.1052(11) 0.2500 0.162(3) 0.050(7) Uiso d S 1 C C77 -0.1599(12) 0.2500 0.077(3) 0.092(10) Uiso d S 1 C H77A -0.2005(12) 0.2490 0.128(3) 0.110 Uiso calc SR 1 H H77B -0.1575(12) 0.2315 0.019(3) 0.110 Uiso calc PR 0.50 H H77C -0.1597(12) 0.2695 0.025(3) 0.110 Uiso calc PR 0.50 H N8 0.1023(10) 0.2500 0.450(2) 0.059(6) Uiso d S 1 N C8 0.1457(12) 0.2500 0.521(3) 0.056(7) Uiso d S 1 C C88 0.2005(12) 0.2500 0.608(3) 0.093(10) Uiso d S 1 C H88A 0.1846(12) 0.2499 0.698(3) 0.112 Uiso calc SR 1 H H88B 0.2271(12) 0.2691 0.594(3) 0.112 Uiso calc PR 0.50 H H88C 0.2274(12) 0.2311 0.593(3) 0.112 Uiso calc PR 0.50 H N9 0.3045(11) 0.1978(5) 0.677(3) 0.147(9) Uani d . 1 N C9 0.2917(11) 0.1706(6) 0.664(3) 0.103(9) Uani d . 1 C C99 0.2737(10) 0.1387(4) 0.663(2) 0.109(8) Uani d . 1 C H99A 0.3131(10) 0.1254(4) 0.673(2) 0.131 Uiso calc R 1 H H99B 0.2518(10) 0.1336(4) 0.581(2) 0.131 Uiso calc R 1 H H99C 0.2436(10) 0.1345(4) 0.735(2) 0.131 Uiso calc R 1 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Te Te -0.5308 1.6751 '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' N N 0.0061 0.0033 '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' Al Al 0.0645 0.0514 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl3 Te1 Cl8 . . 89.3(2) yes Cl3 Te1 Cl13 . . 174.9(2) no Cl7 Te1 Cl3 . . 88.8(2) no Cl7 Te1 Cl8 . . 178.0(2) no Cl7 Te1 Cl13 . . 89.0(2) yes Cl12 Te1 Cl3 . . 88.6(2) yes Cl12 Te1 Cl7 . . 91.3(2) yes Cl12 Te1 Cl8 . . 88.1(2) yes Cl12 Te1 Cl13 . . 86.9(2) yes Cl13 Te1 Cl8 . . 92.9(2) yes Cl1 Te2 Cl10 . . 90.3(2) yes Cl2 Te2 Cl1 . . 90.6(2) yes Cl2 Te2 Cl14 . . 89.4(2) yes Cl2 Te2 Cl10 . . 177.5(2) no Cl14 Te2 Cl1 . . 178.2(2) no Cl14 Te2 Cl10 . . 89.6(2) no Cl15 Te2 Cl1 . . 88.9(2) yes Cl15 Te2 Cl2 . . 89.4(2) yes Cl15 Te2 Cl10 . . 88.2(2) yes Cl15 Te2 Cl14 . . 89.3(2) yes Cl5 Te3 Cl6 . . 90.1(2) yes Cl5 Te3 Cl9 . . 87.5(2) yes Cl5 Te3 Cl11 . . 87.6(2) yes Cl5 Te3 Cl4 . . 87.5(2) yes Cl6 Te3 Cl4 . . 177.4(2) no Cl6 Te3 Cl9 . . 89.3(2) yes Cl6 Te3 Cl11 . . 89.1(2) yes Cl9 Te3 Cl4 . . 91.6(2) yes Cl11 Te3 Cl9 . . 174.9(2) no Cl11 Te3 Cl4 . . 89.8(2) no N1 Al1 N1 . 5 180.0000(10) no N2 Al1 N1 . . 89.9(5) yes N2 Al1 N1 5 . 90.1(5) no N2 Al1 N1 . 5 90.1(5) no N2 Al1 N1 5 5 89.9(5) no N2 Al1 N2 . 5 180.000(2) no N3 Al1 N1 . . 90.9(5) yes N3 Al1 N1 5 . 89.1(5) no N3 Al1 N1 . 5 89.1(5) no N3 Al1 N1 5 5 90.9(5) no N3 Al1 N2 . . 91.2(5) yes N3 Al1 N2 5 . 88.8(5) no N3 Al1 N2 . 5 88.8(5) no N3 Al1 N2 5 5 91.2(5) no N3 Al1 N3 . 5 180.000(2) no N5 Al2 N4 6_565 . 89.8(5) no N5 Al2 N4 . . 89.8(5) yes N5 Al2 N5 6_565 . 177.5(10) no N5 Al2 N6 6_565 . 90.2(5) no N5 Al2 N6 . . 90.2(5) yes N5 Al2 N7 6_565 . 88.7(5) no N5 Al2 N7 . . 88.7(5) yes N5 Al2 N8 6_565 . 91.3(5) no N5 Al2 N8 . . 91.3(5) yes N6 Al2 N4 . . 179.5(9) no N7 Al2 N4 . . 89.0(9) no N7 Al2 N6 . . 91.4(9) yes N8 Al2 N4 . . 91.1(8) yes N8 Al2 N6 . . 88.4(9) yes N8 Al2 N7 . . 179.8(10) no C1 N1 Al1 . . 175.7(13) no N1 C1 C11 . . 178.0(18) no C1 C11 H11A . . 109.5(9) no C1 C11 H11B . . 109.5(9) no H11A C11 H11B . . 109.5 no C1 C11 H11C . . 109.5(9) no H11A C11 H11C . . 109.5 no H11B C11 H11C . . 109.5 no C2 N2 Al1 . . 172.4(14) no N2 C2 C22 . . 176(2) no C2 C22 H22A . . 109.5(9) no C2 C22 H22B . . 109.5(10) no H22A C22 H22B . . 109.5 no C2 C22 H22C . . 109.5(11) no H22A C22 H22C . . 109.5 no H22B C22 H22C . . 109.5 no C3 N3 Al1 . . 177.1(13) no N3 C3 C33 . . 177.7(17) no C3 C33 H33A . . 109.5(11) no C3 C33 H33B . . 109.5(10) no H33A C33 H33B . . 109.5 no C3 C33 H33C . . 109.5(9) no H33A C33 H33C . . 109.5 no H33B C33 H33C . . 109.5 no C4 N4 Al2 . . 179(2) no N4 C4 C44 . . 176(3) no C4 C44 H44A . . 109.5(15) no C4 C44 H44B . . 109.5(7) no H44A C44 H44B . . 109.5 no C4 C44 H44C . . 109.5(7) no H44A C44 H44C . . 109.5 no H44B C44 H44C . . 109.5 no C5 N5 Al2 . . 174.2(14) no N5 C5 C55 . . 176.2(18) no C5 C55 H55A . . 109.5(11) no C5 C55 H55B . . 109.5(11) no H55A C55 H55B . . 109.5 no C5 C55 H55C . . 109.5(9) no H55A C55 H55C . . 109.5 no H55B C55 H55C . . 109.5 no C6 N6 Al2 . . 167(2) no N6 C6 C66 . . 170(3) no C6 C66 H66A . . 109.5(10) no C6 C66 H66B . . 109.5(6) no H66A C66 H66B . . 109.5 no C6 C66 H66C . . 109.5(17) no H66A C66 H66C . . 109.5 no H66B C66 H66C . . 109.5 no C7 N7 Al2 . . 180(2) no N7 C7 C77 . . 177(3) no C7 C77 H77A . . 109.5(15) no C7 C77 H77B . . 109.5(8) no H77A C77 H77B . . 109.5 no C7 C77 H77C . . 109.5(7) no H77A C77 H77C . . 109.5 no H77B C77 H77C . . 109.5 no C8 N8 Al2 . . 175(2) no N8 C8 C88 . . 179(3) no C8 C88 H88A . . 109.5(15) no C8 C88 H88B . . 109.5(7) no H88A C88 H88B . . 109.5 no C8 C88 H88C . . 109.5(8) no H88A C88 H88C . . 109.5 no H88B C88 H88C . . 109.5 no N9 C9 C99 . . 173(3) no C9 C99 H99A . . 109.5(14) no C9 C99 H99B . . 109.5(15) no H99A C99 H99B . . 109.5 no C9 C99 H99C . . 109.5(16) no H99A C99 H99C . . 109.5 no H99B C99 H99C . . 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Te1 Cl3 . 2.447(5) yes Te1 Cl7 . 2.405(5) yes Te1 Cl8 . 2.702(5) yes Te1 Cl12 . 2.339(5) yes Te1 Cl13 . 2.452(5) yes Te2 Cl1 . 2.500(5) yes Te2 Cl2 . 2.388(5) yes Te2 Cl10 . 2.628(5) yes Te2 Cl14 . 2.454(5) yes Te2 Cl15 . 2.315(5) yes Te3 Cl4 . 2.663(5) yes Te3 Cl5 . 2.329(5) yes Te3 Cl6 . 2.403(5) yes Te3 Cl9 . 2.482(5) yes Te3 Cl11 . 2.464(5) yes Al1 N1 . 1.967(14) yes Al1 N1 5 1.967(14) no Al1 N2 . 1.952(12) yes Al1 N2 5 1.952(12) no Al1 N3 . 1.922(12) yes Al1 N3 5 1.922(12) no Al2 N4 . 1.99(2) yes Al2 N5 6_565 1.947(13) no Al2 N5 . 1.947(13) yes Al2 N6 . 1.97(2) yes Al2 N7 . 1.96(2) yes Al2 N8 . 1.95(2) yes N1 C1 . 1.10(2) yes C1 C11 . 1.45(2) yes C11 H11A . 0.96 no C11 H11B . 0.96 no C11 H11C . 0.96 no N2 C2 . 1.11(2) yes C2 C22 . 1.45(2) yes C22 H22A . 0.96 no C22 H22B . 0.96 no C22 H22C . 0.96 no N3 C3 . 1.13(2) yes C3 C33 . 1.41(2) yes C33 H33A . 0.96 no C33 H33B . 0.96 no C33 H33C . 0.96 no N4 C4 . 1.20(3) yes C4 C44 . 1.35(3) yes C44 H44A . 0.96 no C44 H44B . 0.96 no C44 H44C . 0.96 no N5 C5 . 1.14(2) yes C5 C55 . 1.46(2) yes C55 H55A . 0.96 no C55 H55B . 0.96 no C55 H55C . 0.96 no N6 C6 . 1.09(3) yes C6 C66 . 1.43(4) yes C66 H66A . 0.96 no C66 H66B . 0.96 no C66 H66C . 0.96 no N7 C7 . 1.14(3) yes C7 C77 . 1.38(3) yes C77 H77A . 0.96 no C77 H77B . 0.96 no C77 H77C . 0.96 no N8 C8 . 1.12(3) yes C8 C88 . 1.40(3) yes C88 H88A . 0.96 no C88 H88B . 0.96 no C88 H88C . 0.96 no N9 C9 . 1.15(2) yes C9 C99 . 1.37(2) yes C99 H99A . 0.96 no C99 H99B . 0.96 no C99 H99C . 0.96 no