#------------------------------------------------------------------------------ #$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: svn://www.crystallography.net/cod/cif/4/4308313.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4308313 loop_ _publ_author_name 'Christina Y. Tang' 'Andrew R. Cowley' 'Anthony J. Downs' 'Simon Parsons' _publ_section_title ; Preparation and Characterization of Lithium Imidoalanate Complexes Li2[(RN)4(AlH2)6] (R = Me or tBu): First Examples of Aluminum-Rich Imidoalanes with an Adamantoid Structure ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 5439 _journal_page_last 5446 _journal_volume 46 _journal_year 2007 _chemical_compound_source ; synthesis as described ; _chemical_formula_moiety ' C4 H24 Al6 N4 , 2( C4 H10 O ) , 2 Li ' _chemical_formula_sum 'C12 H44 Al6 Li2 N4 O2' _chemical_formula_weight 452.28 _chemical_melting_point ? _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 94.7891(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.0826(2) _cell_length_b 12.1616(2) _cell_length_c 18.1906(4) _cell_measurement_reflns_used 38223 _cell_measurement_temperature 150 _cell_measurement_theta_max 28 _cell_measurement_theta_min 5 _cell_volume 2884.12(9) _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.060 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 38223 _diffrn_reflns_theta_max 27.43 _diffrn_reflns_theta_min 5.09 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.234 _exptl_absorpt_correction_T_max 0.98 _exptl_absorpt_correction_T_min 0.95 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_crystal_colour ' colourless ' _exptl_crystal_density_diffrn 1.042 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description ' block ' _exptl_crystal_F_000 976 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.68 _refine_diff_density_min -0.51 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0630 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 286 _refine_ls_number_reflns 3334 _refine_ls_R_factor_gt 0.0494 _refine_ls_shift/su_max 0.008241 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979) 0.642 0.469 0.340 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0584 _reflns_limit_h_max 16 _reflns_limit_h_min -16 _reflns_limit_k_max 15 _reflns_limit_k_min 0 _reflns_limit_l_max 23 _reflns_limit_l_min 0 _reflns_number_gt 3334 _reflns_number_total 6851 _reflns_threshold_expression >3.00\s(I) _[local]_cod_data_source_file ic7006827_si1.cif _[local]_cod_data_source_block CRYSTALS_cif _[local]_cod_cif_authors_sg_H-M 'P 1 21/c 1 ' _[local]_cod_chemical_formula_sum_orig ' C12 H44 Al6 Li2 N4 O2 ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 4308313 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Al1 0.28368(8) 0.23474(9) 0.69863(5) 0.0420 1.0000 Uani Al2 0.39348(8) 0.01447(9) 0.65686(6) 0.0441 1.0000 Uani Al3 0.14764(9) 0.02225(9) 0.65757(7) 0.0476 1.0000 Uani Al4 0.38118(7) 0.21604(8) 0.54873(5) 0.0313 1.0000 Uani Al5 0.14191(6) 0.22309(8) 0.55099(5) 0.0322 1.0000 Uani Al6 0.25109(7) 0.00504(8) 0.51010(6) 0.0352 1.0000 Uani N1 0.3898(2) 0.1705(2) 0.64874(14) 0.0377 1.0000 Uani C1 0.4909(3) 0.2151(4) 0.6837(2) 0.0608 1.0000 Uani N2 0.1587(2) 0.1783(2) 0.65124(15) 0.0382 1.0000 Uani C2 0.0712(3) 0.2284(3) 0.6891(2) 0.0547 1.0000 Uani N3 0.2632(2) -0.0309(2) 0.61201(17) 0.0424 1.0000 Uani C3 0.2619(4) -0.1553(3) 0.6166(3) 0.0679 1.0000 Uani N4 0.25358(18) 0.1606(2) 0.50639(13) 0.0286 1.0000 Uani C4 0.2459(3) 0.1933(3) 0.42605(18) 0.0431 1.0000 Uani Li1 0.5000 0.0000 0.5000 0.0434 1.000 Uani Li2 0.0000 0.0000 0.5000 0.0552 1.000 Uani Li3 0.2468(4) 0.4614(5) 0.6018(3) 0.0453 1.0000 Uani O1 0.29347(18) 0.5624(2) 0.52749(13) 0.0462 1.0000 Uani C5 0.3953(3) 0.6062(3) 0.5334(2) 0.0558 1.0000 Uani C6 0.4394(3) 0.5966(3) 0.6104(3) 0.0638 1.0000 Uani C7 0.2520(4) 0.5508(5) 0.4512(3) 0.0821 1.0000 Uani C8 0.2244(6) 0.6552(6) 0.4141(4) 0.1106 1.0000 Uani O2 0.1670(2) 0.5498(3) 0.66662(15) 0.0619 1.0000 Uani C9 0.0827(4) 0.6116(5) 0.6360(5) 0.1137 1.0000 Uani C10 -0.0027(6) 0.5639(7) 0.6089(4) 0.1307 1.0000 Uani C11 0.1631(5) 0.5388(6) 0.7449(3) 0.0978 1.0000 Uani C12 0.2276(7) 0.610(1) 0.7828(4) 0.1726 1.0000 Uani H1 0.288(3) 0.217(4) 0.778(2) 0.072(13) 1.0000 Uiso H2 0.284(2) 0.362(3) 0.6817(18) 0.041(9) 1.0000 Uiso H3 0.415(3) -0.024(4) 0.733(2) 0.081(14) 1.0000 Uiso H4 0.472(3) -0.029(3) 0.6080(19) 0.045(9) 1.0000 Uiso H5 0.048(3) -0.012(3) 0.606(2) 0.05(1) 1.0000 Uiso H6 0.139(3) -0.016(4) 0.734(2) 0.073(13) 1.0000 Uiso H7 0.381(3) 0.343(3) 0.545(2) 0.05(1) 1.0000 Uiso H8 0.466(3) 0.159(3) 0.5122(19) 0.045(9) 1.0000 Uiso H9 0.151(3) 0.352(3) 0.5465(19) 0.05(1) 1.0000 Uiso H10 0.046(3) 0.174(3) 0.5145(19) 0.05(1) 1.0000 Uiso H11 0.153(3) -0.037(3) 0.4745(18) 0.042(9) 1.0000 Uiso H12 0.341(3) -0.049(3) 0.473(2) 0.05(1) 1.0000 Uiso H13 0.5488 0.1826 0.6584 0.0713 1.0000 Uiso H14 0.4985 0.1952 0.7372 0.0713 1.0000 Uiso H15 0.4919 0.2970 0.6784 0.0713 1.0000 Uiso H16 0.0773 0.2067 0.7423 0.0676 1.0000 Uiso H17 0.0742 0.3103 0.6851 0.0676 1.0000 Uiso H18 0.0045 0.2013 0.6650 0.0676 1.0000 Uiso H19 0.3221 -0.1858 0.5929 0.0836 1.0000 Uiso H20 0.2656 -0.1784 0.6695 0.0836 1.0000 Uiso H21 0.1971 -0.1839 0.5903 0.0836 1.0000 Uiso H22 0.3046 0.1607 0.4017 0.0518 1.0000 Uiso H23 0.2482 0.2752 0.4220 0.0518 1.0000 Uiso H24 0.1798 0.1655 0.4012 0.0518 1.0000 Uiso H25 0.3932 0.6854 0.5184 0.0679 1.0000 Uiso H26 0.4385 0.5641 0.5004 0.0679 1.0000 Uiso H27 0.5106 0.6272 0.6147 0.0760 1.0000 Uiso H28 0.3960 0.6388 0.6434 0.0760 1.0000 Uiso H29 0.4413 0.5175 0.6253 0.0760 1.0000 Uiso H30 0.3047 0.5133 0.4231 0.0978 1.0000 Uiso H31 0.1891 0.5040 0.4502 0.0978 1.0000 Uiso H32 0.1967 0.6403 0.3622 0.1313 1.0000 Uiso H33 0.2867 0.7028 0.4139 0.1313 1.0000 Uiso H34 0.1711 0.6935 0.4410 0.1313 1.0000 Uiso H35 0.0631 0.6623 0.6757 0.1347 1.0000 Uiso H36 0.1082 0.6556 0.5948 0.1347 1.0000 Uiso H37 -0.0529 0.6213 0.5899 0.1523 1.0000 Uiso H38 -0.0326 0.5204 0.6486 0.1523 1.0000 Uiso H39 0.0126 0.5137 0.5677 0.1523 1.0000 Uiso H40 0.0915 0.5534 0.7576 0.1185 1.0000 Uiso H41 0.1832 0.4621 0.7597 0.1185 1.0000 Uiso H42 0.2227 0.6003 0.8370 0.2035 1.0000 Uiso H43 0.2078 0.6874 0.7686 0.2035 1.0000 Uiso H44 0.2996 0.5962 0.7707 0.2035 1.0000 Uiso 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 Al1 0.0520(6) 0.0463(6) 0.0279(5) -0.0021(4) 0.0042(4) 0.0117(5) Al2 0.0479(6) 0.0453(6) 0.0396(6) 0.0089(5) 0.0065(5) 0.0159(5) Al3 0.0498(6) 0.0416(6) 0.0554(6) 0.0106(5) 0.0291(5) 0.0018(5) Al4 0.0261(4) 0.0318(5) 0.0367(5) -0.0009(4) 0.0059(4) -0.0007(4) Al5 0.0245(4) 0.0353(5) 0.0373(5) -0.0006(4) 0.0054(4) 0.0011(4) Al6 0.0304(5) 0.0327(5) 0.0439(5) -0.0050(4) 0.0108(4) -0.0028(4) N1 0.0349(14) 0.0429(15) 0.0343(14) -0.0030(12) -0.0034(11) 0.0052(12) C1 0.047(2) 0.068(3) 0.063(3) -0.006(2) -0.0206(19) 0.006(2) N2 0.0390(14) 0.0390(15) 0.0395(15) 0.0038(12) 0.0203(12) 0.0073(12) C2 0.056(2) 0.053(2) 0.060(2) 0.0028(19) 0.0343(19) 0.0123(19) N3 0.0476(16) 0.0294(14) 0.0527(17) 0.0065(13) 0.0185(13) 0.0070(12) C3 0.084(3) 0.035(2) 0.090(3) 0.015(2) 0.038(3) 0.004(2) N4 0.0298(12) 0.0313(12) 0.0254(12) 0.000(1) 0.006(1) -0.0012(11) C4 0.051(2) 0.048(2) 0.0308(16) -0.0003(15) 0.0038(14) 0.0038(16) Li1 0.032(4) 0.049(5) 0.051(5) 0.003(4) 0.014(3) 0.005(4) Li2 0.037(4) 0.048(5) 0.081(6) -0.006(5) 0.013(4) -0.007(4) Li3 0.042(3) 0.048(3) 0.046(3) -0.001(3) 0.005(2) -0.002(3) O1 0.0463(13) 0.0452(14) 0.0477(14) 0.0063(11) 0.0078(11) -0.0015(11) C5 0.043(2) 0.049(2) 0.078(3) -0.001(2) 0.0198(19) -0.0042(17) C6 0.047(2) 0.052(2) 0.091(3) -0.008(2) -0.004(2) -0.0009(19) C7 0.089(3) 0.090(4) 0.066(3) 0.015(3) -0.005(3) -0.017(3) C8 0.146(6) 0.097(4) 0.085(4) 0.026(4) -0.011(4) -0.012(4) O2 0.0563(16) 0.079(2) 0.0496(15) -0.0066(14) 0.0028(12) 0.0271(15) C9 0.063(3) 0.063(3) 0.210(8) -0.024(4) -0.015(4) 0.024(3) C10 0.129(6) 0.131(6) 0.121(5) -0.038(5) -0.057(5) 0.054(5) C11 0.107(4) 0.108(5) 0.082(4) -0.027(3) 0.024(3) 0.025(4) C12 0.134(6) 0.280(13) 0.095(5) 0.026(6) -0.044(5) -0.081(8) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Al ' 0.0560 0.0520 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 International_Tables_Vol_IV_Table_2.2B 'Li ' 0.0000 0.0000 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610 0.0377 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Al1 . N2 . 105.67(12) yes N1 . Al1 . H1 . 116.5(17) yes N2 . Al1 . H1 . 110.9(17) yes N1 . Al1 . H2 . 107.3(12) yes N2 . Al1 . H2 . 106.2(12) yes H1 . Al1 . H2 . 109.6(21) yes N1 . Al2 . N3 . 103.85(12) yes N1 . Al2 . H3 . 113.4(18) yes N3 . Al2 . H3 . 113.9(17) yes N1 . Al2 . H4 . 108.4(13) yes N3 . Al2 . H4 . 105.9(13) yes H3 . Al2 . H4 . 110.9(22) yes N2 . Al3 . N3 . 104.23(12) yes N2 . Al3 . H5 . 106.6(13) yes N3 . Al3 . H5 . 107.0(14) yes N2 . Al3 . H6 . 112.3(17) yes N3 . Al3 . H6 . 115.4(17) yes H5 . Al3 . H6 . 110.8(22) yes N1 . Al4 . N4 . 105.36(11) yes N1 . Al4 . H7 . 109.8(14) yes N4 . Al4 . H7 . 109.6(13) yes N1 . Al4 . H8 . 107.5(13) yes N4 . Al4 . H8 . 108.1(13) yes H7 . Al4 . H8 . 116.0(19) yes N2 . Al5 . N4 . 105.40(11) yes N2 . Al5 . H9 . 109.4(13) yes N4 . Al5 . H9 . 108.3(13) yes N2 . Al5 . H10 . 109.7(14) yes N4 . Al5 . H10 . 107.5(14) yes H9 . Al5 . H10 . 116.0(18) yes N3 . Al6 . N4 . 105.36(12) yes N3 . Al6 . H11 . 110.3(13) yes N4 . Al6 . H11 . 110.0(13) yes N3 . Al6 . H12 . 108.9(14) yes N4 . Al6 . H12 . 113.1(14) yes H11 . Al6 . H12 . 109.2(19) yes Al1 . N1 . Al2 . 112.92(15) yes Al1 . N1 . Al4 . 110.65(14) yes Al2 . N1 . Al4 . 111.39(14) yes Al1 . N1 . C1 . 107.5(2) yes Al2 . N1 . C1 . 108.0(2) yes Al4 . N1 . C1 . 106.1(2) yes N1 . C1 . H13 . 109.5 no N1 . C1 . H14 . 109.5 no H13 . C1 . H14 . 109.5 no N1 . C1 . H15 . 109.5 no H13 . C1 . H15 . 109.5 no H14 . C1 . H15 . 109.5 no Al1 . N2 . Al3 . 113.36(14) yes Al1 . N2 . Al5 . 110.85(13) yes Al3 . N2 . Al5 . 109.90(15) yes Al1 . N2 . C2 . 107.5(2) yes Al3 . N2 . C2 . 108.0(2) yes Al5 . N2 . C2 . 106.9(2) yes N2 . C2 . H16 . 109.5 no N2 . C2 . H17 . 109.5 no H16 . C2 . H17 . 109.5 no N2 . C2 . H18 . 109.5 no H16 . C2 . H18 . 109.5 no H17 . C2 . H18 . 109.5 no Al2 . N3 . Al3 . 115.49(16) yes Al2 . N3 . Al6 . 110.43(14) yes Al3 . N3 . Al6 . 110.10(15) yes Al2 . N3 . C3 . 106.2(3) yes Al3 . N3 . C3 . 107.7(2) yes Al6 . N3 . C3 . 106.4(3) yes N3 . C3 . H19 . 109.5 no N3 . C3 . H20 . 109.5 no H19 . C3 . H20 . 109.5 no N3 . C3 . H21 . 109.5 no H19 . C3 . H21 . 109.5 no H20 . C3 . H21 . 109.5 no Al4 . N4 . Al5 . 111.56(12) yes Al4 . N4 . Al6 . 110.90(13) yes Al5 . N4 . Al6 . 111.75(12) yes Al4 . N4 . C4 . 106.49(19) yes Al5 . N4 . C4 . 108.56(19) yes Al6 . N4 . C4 . 107.3(2) yes N4 . C4 . H22 . 109.5 no N4 . C4 . H23 . 109.5 no H22 . C4 . H23 . 109.5 no N4 . C4 . H24 . 109.5 no H22 . C4 . H24 . 109.5 no H23 . C4 . H24 . 109.5 no C5 . O1 . C7 . 112.2(3) yes O1 . C5 . C6 . 109.2(3) yes O1 . C5 . H25 . 109.5 no C6 . C5 . H25 . 109.5 no O1 . C5 . H26 . 109.5 no C6 . C5 . H26 . 109.5 no H25 . C5 . H26 . 109.5 no C5 . C6 . H27 . 109.5 no C5 . C6 . H28 . 109.5 no H27 . C6 . H28 . 109.5 no C5 . C6 . H29 . 109.5 no H27 . C6 . H29 . 109.5 no H28 . C6 . H29 . 109.5 no O1 . C7 . C8 . 114.3(5) yes O1 . C7 . H30 . 108.3 no C8 . C7 . H30 . 108.3 no O1 . C7 . H31 . 108.3 no C8 . C7 . H31 . 108.3 no H30 . C7 . H31 . 109.5 no C7 . C8 . H32 . 109.5 no C7 . C8 . H33 . 109.5 no H32 . C8 . H33 . 109.5 no C7 . C8 . H34 . 109.5 no H32 . C8 . H34 . 109.5 no H33 . C8 . H34 . 109.5 no C9 . O2 . C11 . 110.5(5) yes O2 . C9 . C10 . 121.5(5) yes O2 . C9 . H35 . 106.4 no C10 . C9 . H35 . 106.4 no O2 . C9 . H36 . 106.4 no C10 . C9 . H36 . 106.4 no H35 . C9 . H36 . 109.5 no C9 . C10 . H37 . 109.5 no C9 . C10 . H38 . 109.5 no H37 . C10 . H38 . 109.5 no C9 . C10 . H39 . 109.5 no H37 . C10 . H39 . 109.5 no H38 . C10 . H39 . 109.5 no O2 . C11 . C12 . 111.9(6) yes O2 . C11 . H40 . 108.9 no C12 . C11 . H40 . 108.9 no O2 . C11 . H41 . 108.9 no C12 . C11 . H41 . 108.9 no H40 . C11 . H41 . 109.5 no C11 . C12 . H42 . 109.5 no C11 . C12 . H43 . 109.5 no H42 . C12 . H43 . 109.5 no C11 . C12 . H44 . 109.5 no H42 . C12 . H44 . 109.5 no H43 . C12 . H44 . 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Al1 . N1 . 1.890(3) yes Al1 . N2 . 1.912(3) yes Al1 . H1 . 1.46(4) yes Al1 . H2 . 1.57(3) yes Al2 . N1 . 1.904(3) yes Al2 . N3 . 1.909(3) yes Al2 . H3 . 1.47(5) yes Al2 . H4 . 1.50(3) yes Al3 . N2 . 1.907(3) yes Al3 . N3 . 1.897(3) yes Al3 . H5 . 1.60(4) yes Al3 . H6 . 1.48(4) yes Al4 . N1 . 1.896(3) yes Al4 . N4 . 1.903(2) yes Al4 . H7 . 1.54(4) yes Al4 . H8 . 1.51(3) yes Al5 . N2 . 1.898(3) yes Al5 . N4 . 1.889(2) yes Al5 . H9 . 1.58(4) yes Al5 . H10 . 1.50(3) yes Al6 . N3 . 1.898(3) yes Al6 . N4 . 1.893(3) yes Al6 . H11 . 1.48(3) yes Al6 . H12 . 1.56(4) yes N1 . C1 . 1.519(5) yes C1 . H13 . 1.000 no C1 . H14 . 1.000 no C1 . H15 . 1.000 no N2 . C2 . 1.512(4) yes C2 . H16 . 1.000 no C2 . H17 . 1.000 no C2 . H18 . 1.000 no N3 . C3 . 1.515(5) yes C3 . H19 . 1.000 no C3 . H20 . 1.000 no C3 . H21 . 1.000 no N4 . C4 . 1.510(4) yes C4 . H22 . 1.000 no C4 . H23 . 1.000 no C4 . H24 . 1.000 no O1 . C5 . 1.430(4) yes O1 . C7 . 1.455(5) yes C5 . C6 . 1.475(6) yes C5 . H25 . 1.000 no C5 . H26 . 1.000 no C6 . H27 . 1.000 no C6 . H28 . 1.000 no C6 . H29 . 1.000 no C7 . C8 . 1.469(8) yes C7 . H30 . 1.000 no C7 . H31 . 1.000 no C8 . H32 . 1.000 no C8 . H33 . 1.000 no C8 . H34 . 1.000 no O2 . C9 . 1.410(6) yes O2 . C11 . 1.436(6) yes C9 . C10 . 1.318(9) yes C9 . H35 . 1.000 no C9 . H36 . 1.000 no C10 . H37 . 1.000 no C10 . H38 . 1.00 no C10 . H39 . 1.000 no C11 . C12 . 1.36(1) yes C11 . H40 . 1.000 no C11 . H41 . 1.000 no C12 . H42 . 1.000 no C12 . H43 . 1.000 no C12 . H44 . 1.00 no