#------------------------------------------------------------------------------
#$Date: 2018-08-16 01:33:48 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/19/7101974.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_7101974
loop_
_publ_author_name
'García-Álvarez, Joaquín'
'Hevia, Eva'
'Kennedy, Alan R.'
'Klett, Jan'
'Mulvey, Robert E.'
_publ_section_title
;
 Lewis base stabilized lithium TMP-aluminates: an unexpected fragmentation
 and capture reaction involving cyclic ether 1,4-dioxane
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   23
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2402
_journal_page_last               2404
_journal_paper_doi               10.1039/b700785j
_journal_year                    2007
_chemical_formula_sum            'C62 H114 Al2 Li2 N2 O8'
_chemical_formula_weight         1083.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.793(2)
_cell_angle_beta                 95.568(2)
_cell_angle_gamma                101.398(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8338(4)
_cell_length_b                   11.8351(3)
_cell_length_c                   13.8446(4)
_cell_measurement_reflns_used    7603
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.00
_cell_volume                     1733.71(9)
_computing_data_collection       'Denzo & Collect'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39049
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7639
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+0.7765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                4855
_reflns_number_total             7639
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b700785j.txt
_cod_data_source_block           grem266
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Al1 Al 0.14500(6) 0.62993(6) 0.25163(5) 0.03398(17) Uani 1 1 d . . .
Li1 Li 0.0708(3) 0.8893(3) 0.2620(3) 0.0331(8) Uani 1 1 d . . .
O1 O 0.17600(13) 1.01768(13) 0.24496(11) 0.0375(4) Uani 1 1 d . . .
O2 O 0.05305(13) 0.71280(13) 0.20604(11) 0.0363(3) Uani 1 1 d . . .
O3 O -0.08831(12) 0.84564(13) 0.16279(11) 0.0370(4) Uani 1 1 d . . .
O4 O 0.01967(13) 0.96039(12) 0.39542(10) 0.0350(3) Uani 1 1 d . . .
N1 N 0.31226(15) 1.13923(15) 0.19717(13) 0.0312(4) Uani 1 1 d . . .
C1 C 0.26561(18) 1.10507(18) 0.26950(16) 0.0308(4) Uani 1 1 d . . .
C2 C 0.31693(17) 1.17738(18) 0.38526(16) 0.0303(4) Uani 1 1 d . . .
C3 C 0.34819(18) 1.1146(2) 0.44667(17) 0.0363(5) Uani 1 1 d . . .
H3 H 0.3459 1.0278 0.4140 0.044 Uiso 1 1 calc R . .
C4 C 0.3826(2) 1.1783(2) 0.55526(18) 0.0453(6) Uani 1 1 d . . .
H4 H 0.4047 1.1351 0.5968 0.054 Uiso 1 1 calc R . .
C5 C 0.3851(2) 1.3033(2) 0.60337(19) 0.0514(6) Uani 1 1 d . . .
H5 H 0.4092 1.3465 0.6780 0.062 Uiso 1 1 calc R . .
C6 C 0.3527(2) 1.3664(2) 0.54350(19) 0.0503(6) Uani 1 1 d . . .
H6 H 0.3533 1.4527 0.5770 0.060 Uiso 1 1 calc R . .
C7 C 0.3194(2) 1.3040(2) 0.43466(17) 0.0411(5) Uani 1 1 d . . .
H7 H 0.2981 1.3480 0.3935 0.049 Uiso 1 1 calc R . .
C8 C 0.4255(2) 1.3443(2) 0.2047(2) 0.0519(6) Uani 1 1 d . . .
H8A H 0.3953 1.3229 0.1300 0.078 Uiso 1 1 calc R . .
H8B H 0.5044 1.4008 0.2256 0.078 Uiso 1 1 calc R . .
H8C H 0.3734 1.3861 0.2483 0.078 Uiso 1 1 calc R . .
C9 C 0.43065(19) 1.2247(2) 0.22063(18) 0.0373(5) Uani 1 1 d . . .
H9 H 0.4637 1.2500 0.2970 0.045 Uiso 1 1 calc R . .
C10 C 0.5122(2) 1.1564(2) 0.1559(2) 0.0484(6) Uani 1 1 d . . .
H10A H 0.5149 1.0814 0.1696 0.073 Uiso 1 1 calc R . .
H10B H 0.5912 1.2125 0.1760 0.073 Uiso 1 1 calc R . .
H10C H 0.4829 1.1313 0.0803 0.073 Uiso 1 1 calc R . .
C11 C 0.2292(2) 0.9466(2) 0.02775(18) 0.0496(6) Uani 1 1 d . . .
H11A H 0.3054 0.9264 0.0330 0.074 Uiso 1 1 calc R . .
H11B H 0.1952 0.9208 -0.0469 0.074 Uiso 1 1 calc R . .
H11C H 0.1764 0.9017 0.0595 0.074 Uiso 1 1 calc R . .
C12 C 0.2457(2) 1.0879(2) 0.08645(16) 0.0372(5) Uani 1 1 d . . .
H12 H 0.2942 1.1290 0.0476 0.045 Uiso 1 1 calc R . .
C13 C 0.1314(2) 1.1276(3) 0.08468(19) 0.0522(6) Uani 1 1 d . . .
H13A H 0.0792 1.0865 0.1193 0.078 Uiso 1 1 calc R . .
H13B H 0.0937 1.1030 0.0112 0.078 Uiso 1 1 calc R . .
H13C H 0.1476 1.2191 0.1225 0.078 Uiso 1 1 calc R . .
C14 C -0.0247(2) 0.6590(2) 0.10718(18) 0.0456(6) Uani 1 1 d . . .
H14A H -0.0488 0.5664 0.0834 0.055 Uiso 1 1 calc R . .
H14B H 0.0153 0.6784 0.0535 0.055 Uiso 1 1 calc R . .
C15 C -0.1309(2) 0.7112(2) 0.11798(19) 0.0442(6) Uani 1 1 d . . .
H15A H -0.1819 0.6820 0.0479 0.053 Uiso 1 1 calc R . .
H15B H -0.1769 0.6836 0.1649 0.053 Uiso 1 1 calc R . .
C16 C -0.1702(2) 0.9134(2) 0.18631(18) 0.0444(6) Uani 1 1 d . . .
H16 H -0.1407 1.0022 0.2196 0.053 Uiso 1 1 calc R . .
C17 C -0.2845(2) 0.8711(3) 0.1687(2) 0.0608(7) Uani 1 1 d . . .
H17A H -0.3193 0.7832 0.1356 0.073 Uiso 1 1 calc R . .
H17B H -0.3325 0.9284 0.1889 0.073 Uiso 1 1 calc R . .
C18 C 0.0265(2) 1.08947(19) 0.45728(17) 0.0390(5) Uani 1 1 d . . .
H18A H -0.0508 1.1069 0.4445 0.047 Uiso 1 1 calc R . .
H18B H 0.0846 1.1437 0.4358 0.047 Uiso 1 1 calc R . .
C19 C -0.0618(2) 0.8808(2) 0.42787(17) 0.0419(5) Uani 1 1 d . . .
H19A H -0.0646 0.7917 0.3858 0.050 Uiso 1 1 calc R . .
H19B H -0.1413 0.8930 0.4144 0.050 Uiso 1 1 calc R . .
C20 C 0.2643(2) 0.5939(2) 0.1583(2) 0.0413(5) Uani 1 1 d . . .
C21 C 0.3905(3) 0.6328(3) 0.0299(3) 0.0827(10) Uani 1 1 d . . .
H21A H 0.4538 0.6090 0.0627 0.124 Uiso 1 1 calc R . .
H21B H 0.4241 0.6968 0.0046 0.124 Uiso 1 1 calc R . .
H21C H 0.3413 0.5586 -0.0299 0.124 Uiso 1 1 calc R . .
C22 C 0.3157(2) 0.6859(2) 0.11154(19) 0.0467(6) Uani 1 1 d . . .
H22 H 0.2487 0.7035 0.0746 0.056 Uiso 1 1 calc R . .
C23 C 0.3867(2) 0.8087(2) 0.1966(2) 0.0584(7) Uani 1 1 d . . .
H23A H 0.3372 0.8451 0.2463 0.088 Uiso 1 1 calc R . .
H23B H 0.4164 0.8669 0.1643 0.088 Uiso 1 1 calc R . .
H23C H 0.4529 0.7943 0.2346 0.088 Uiso 1 1 calc R . .
C24 C 0.0574(3) 0.4597(2) 0.2372(2) 0.0501(6) Uani 1 1 d . . .
C25 C -0.1475(5) 0.4547(6) 0.2604(6) 0.0641(17) Uiso 0.50 1 d PD A 1
H25A H -0.1360 0.5370 0.2563 0.096 Uiso 0.50 1 calc PR A 1
H25B H -0.2050 0.4473 0.3055 0.096 Uiso 0.50 1 calc PR A 1
H25C H -0.1763 0.3881 0.1892 0.096 Uiso 0.50 1 calc PR A 1
C26 C -0.0256(3) 0.4412(3) 0.3095(3) 0.0699(9) Uani 1 1 d D A 1
H26 H 0.0037 0.4992 0.3856 0.084 Uiso 1 1 calc R A 1
C27 C -0.0699(7) 0.3029(6) 0.2917(6) 0.067(2) Uiso 0.50 1 d P A 1
H27A H -0.1163 0.2553 0.2200 0.100 Uiso 0.50 1 calc PR A 1
H27B H -0.1190 0.2968 0.3435 0.100 Uiso 0.50 1 calc PR A 1
H27C H -0.0028 0.2681 0.3001 0.100 Uiso 0.50 1 calc PR A 1
C28 C 0.1995(3) 0.7505(2) 0.40300(19) 0.0504(7) Uani 1 1 d . . .
C29 C 0.3201(3) 0.6310(2) 0.4661(2) 0.0643(8) Uani 1 1 d . A 1
H29A H 0.2599 0.6041 0.5023 0.096 Uiso 1 1 calc R A 1
H29B H 0.3978 0.6386 0.5033 0.096 Uiso 1 1 calc R A 1
H29C H 0.3070 0.5687 0.3931 0.096 Uiso 1 1 calc R A 1
C30 C 0.3134(2) 0.7581(3) 0.4653(2) 0.0377(6) Uani 0.80 1 d P A 1
H30 H 0.3786 0.7867 0.4322 0.045 Uiso 0.80 1 calc PR A 1
C31 C 0.3330(3) 0.8542(2) 0.5834(2) 0.0600(7) Uani 1 1 d . A 1
H31A H 0.3194 0.9340 0.5852 0.090 Uiso 1 1 calc R A 1
H31B H 0.4137 0.8684 0.6183 0.090 Uiso 1 1 calc R A 1
H31C H 0.2781 0.8202 0.6203 0.090 Uiso 1 1 calc R A 1
C30A C 0.2461(12) 0.7434(11) 0.4948(9) 0.041(3) Uiso 0.20 1 d P A 2
H30A H 0.1788 0.7161 0.5262 0.050 Uiso 0.20 1 d PR A 2
C25A C -0.1259(6) 0.4915(8) 0.3100(7) 0.096(3) Uiso 0.50 1 d PD B 2
H25D H -0.1106 0.5733 0.3696 0.144 Uiso 0.50 1 d PR B 2
H25E H -0.1930 0.4331 0.3166 0.144 Uiso 0.50 1 d PR B 2
H25F H -0.1435 0.5014 0.2435 0.144 Uiso 0.50 1 d PR B 2
C27A C -0.0340(7) 0.3142(6) 0.3236(6) 0.0635(19) Uiso 0.50 1 d P C 2
H27D H -0.0902 0.3064 0.3698 0.095 Uiso 0.50 1 d PR C 2
H27E H 0.0432 0.3131 0.3554 0.095 Uiso 0.50 1 d PR C 2
H27F H -0.0607 0.2437 0.2542 0.095 Uiso 0.50 1 d PR C 2
H20A H 0.333(2) 0.580(2) 0.200(2) 0.065(8) Uiso 1 1 d . . .
H20B H 0.233(2) 0.512(3) 0.103(2) 0.063(8) Uiso 1 1 d . . .
H24B H 0.018(2) 0.410(3) 0.165(2) 0.067(8) Uiso 1 1 d . . .
H24A H 0.130(3) 0.423(3) 0.252(2) 0.092(10) Uiso 1 1 d . . .
H28B H 0.130(3) 0.722(3) 0.456(3) 0.100(11) Uiso 1 1 d . . .
H28A H 0.198(2) 0.839(2) 0.4124(19) 0.056(7) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Al1 C28 99.70(8) . .
O2 Al1 C24 113.32(11) . .
C28 Al1 C24 112.24(12) . .
O2 Al1 C20 108.99(9) . .
C28 Al1 C20 118.90(12) . .
C24 Al1 C20 104.01(10) . .
O1 Li1 O2 131.17(19) . .
O1 Li1 O4 108.40(17) . .
O2 Li1 O4 115.95(18) . .
O1 Li1 O3 109.03(17) . .
O2 Li1 O3 84.78(14) . .
O4 Li1 O3 97.74(16) . .
O1 Li1 C14 124.18(16) . .
O2 Li1 C14 29.89(8) . .
O4 Li1 C14 126.27(17) . .
O3 Li1 C14 57.41(10) . .
C1 O1 Li1 155.96(18) . .
C14 O2 Al1 123.84(13) . .
C14 O2 Li1 108.15(16) . .
Al1 O2 Li1 126.36(13) . .
C16 O3 C15 116.66(18) . .
C16 O3 Li1 123.62(16) . .
C15 O3 Li1 107.03(15) . .
C18 O4 C19 110.09(15) . .
C18 O4 Li1 128.13(15) . .
C19 O4 Li1 119.65(15) . .
C1 N1 C9 123.00(17) . .
C1 N1 C12 119.86(17) . .
C9 N1 C12 117.11(16) . .
O1 C1 N1 122.10(19) . .
O1 C1 C2 117.49(18) . .
N1 C1 C2 120.31(18) . .
C3 C2 C7 119.07(19) . .
C3 C2 C1 119.98(18) . .
C7 C2 C1 120.42(18) . .
C4 C3 C2 120.1(2) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C5 C4 C3 120.5(2) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 120.0(2) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 120.0(2) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.3(2) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C8 111.80(19) . .
N1 C9 C10 110.71(18) . .
C8 C9 C10 111.86(19) . .
N1 C9 H9 107.4 . .
C8 C9 H9 107.4 . .
C10 C9 H9 107.4 . .
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 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 C13 110.34(17) . .
N1 C12 C11 113.46(17) . .
C13 C12 C11 113.2(2) . .
N1 C12 H12 106.4 . .
C13 C12 H12 106.4 . .
C11 C12 H12 106.4 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O2 C14 C15 109.45(17) . .
O2 C14 Li1 41.96(11) . .
C15 C14 Li1 79.69(14) . .
O2 C14 H14A 109.8 . .
C15 C14 H14A 109.8 . .
Li1 C14 H14A 150.1 . .
O2 C14 H14B 109.8 . .
C15 C14 H14B 109.8 . .
Li1 C14 H14B 94.0 . .
H14A C14 H14B 108.2 . .
O3 C15 C14 106.51(18) . .
O3 C15 H15A 110.4 . .
C14 C15 H15A 110.4 . .
O3 C15 H15B 110.4 . .
C14 C15 H15B 110.4 . .
H15A C15 H15B 108.6 . .
C17 C16 O3 128.0(2) . .
C17 C16 H16 116.0 . .
O3 C16 H16 116.0 . .
C16 C17 H17A 120.0 . .
C16 C17 H17B 120.0 . .
H17A C17 H17B 120.0 . .
O4 C18 C19 110.32(17) . 2_576
O4 C18 H18A 109.6 . .
C19 C18 H18A 109.6 2_576 .
O4 C18 H18B 109.6 . .
C19 C18 H18B 109.6 2_576 .
H18A C18 H18B 108.1 . .
O4 C19 C18 110.60(18) . 2_576
O4 C19 H19A 109.5 . .
C18 C19 H19A 109.5 2_576 .
O4 C19 H19B 109.5 . .
C18 C19 H19B 109.5 2_576 .
H19A C19 H19B 108.1 . .
C22 C20 Al1 120.77(16) . .
C22 C20 H20A 107.2(15) . .
Al1 C20 H20A 107.9(15) . .
C22 C20 H20B 109.8(16) . .
Al1 C20 H20B 107.9(16) . .
H20A C20 H20B 102(2) . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C20 111.4(2) . .
C23 C22 C21 109.7(2) . .
C20 C22 C21 112.7(2) . .
C23 C22 H22 107.6 . .
C20 C22 H22 107.6 . .
C21 C22 H22 107.6 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C26 C24 Al1 122.80(18) . .
C26 C24 H24B 108.7(17) . .
Al1 C24 H24B 109.9(16) . .
C26 C24 H24A 106.8(17) . .
Al1 C24 H24A 99.8(17) . .
H24B C24 H24A 108(2) . .
C26 C25 H25D 77.6 . .
H25A C25 H25D 63.8 . .
H25B C25 H25D 70.5 . .
H25C C25 H25D 172.0 . .
C26 C25 H25E 93.8 . .
H25A C25 H25E 122.2 . .
H25B C25 H25E 16.8 . .
H25C C25 H25E 111.0 . .
H25D C25 H25E 71.3 . .
C26 C25 H25F 115.4 . .
H25A C25 H25F 15.5 . .
H25B C25 H25F 117.7 . .
H25C C25 H25F 94.0 . .
H25D C25 H25F 79.3 . .
H25E C25 H25F 132.7 . .
C24 C26 C27 112.9(3) . .
C24 C26 C25 105.1(3) . .
C27 C26 C25 96.0(4) . .
C24 C26 H26 113.7 . .
C27 C26 H26 113.7 . .
C25 C26 H26 113.7 . .
C26 C27 H27D 104.4 . .
H27A C27 H27D 130.5 . .
H27B C27 H27D 22.9 . .
H27C C27 H27D 91.3 . .
C26 C27 H27E 88.8 . .
H27A C27 H27E 139.6 . .
H27B C27 H27E 96.8 . .
H27C C27 H27E 30.8 . .
H27D C27 H27E 74.3 . .
C26 C27 H27F 133.5 . .
H27A C27 H27F 56.1 . .
H27B C27 H27F 117.0 . .
H27C C27 H27F 54.2 . .
H27D C27 H27F 117.8 . .
H27E C27 H27F 84.9 . .
C30A C28 C30 38.1(6) . .
C30A C28 Al1 135.4(5) . .
C30 C28 Al1 121.41(19) . .
C30A C28 H28B 63.1(15) . .
C30 C28 H28B 101.1(15) . .
Al1 C28 H28B 108.7(15) . .
C30A C28 H28A 113.0(15) . .
C30 C28 H28A 107.5(14) . .
Al1 C28 H28A 111.4(14) . .
H28B C28 H28A 105(2) . .
C28 C30 C29 112.0(2) . .
C28 C30 C31 111.7(2) . .
C29 C30 C31 107.7(2) . .
C28 C30 H30 108.5 . .
C29 C30 H30 108.5 . .
C31 C30 H30 108.5 . .
C28 C30A H30A 107.1 . .
C28 C30A H28B 53.4(15) . .
H30A C30A H28B 53.7 . .
H25D C25A H25E 109.5 . .
H25D C25A H25F 109.5 . .
H25E C25A H25F 109.5 . .
H27D C27A H27E 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O2 1.8145(15) .
Al1 C28 1.999(2) .
Al1 C24 2.002(2) .
Al1 C20 2.007(2) .
Li1 O1 1.867(4) .
Li1 O2 1.898(4) .
Li1 O4 1.937(4) .
Li1 O3 2.070(4) .
Li1 C14 2.697(4) .
O1 C1 1.243(2) .
O2 C14 1.415(3) .
O3 C16 1.365(3) .
O3 C15 1.435(2) .
O4 C18 1.428(2) .
O4 C19 1.435(2) .
N1 C1 1.338(3) .
N1 C9 1.483(3) .
N1 C12 1.491(3) .
C1 C2 1.502(3) .
C2 C3 1.388(3) .
C2 C7 1.390(3) .
C3 C4 1.383(3) .
C3 H3 0.9500 .
C4 C5 1.372(3) .
C4 H4 0.9500 .
C5 C6 1.379(3) .
C5 H5 0.9500 .
C6 C7 1.384(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.523(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.525(3) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.525(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.518(3) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.504(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.310(3) .
C16 H16 0.9500 .
C17 H17A 0.9500 .
C17 H17B 0.9500 .
C18 C19 1.491(3) 2_576
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C18 1.491(3) 2_576
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C22 1.521(3) .
C20 H20A 1.02(3) .
C20 H20B 0.95(3) .
C21 C22 1.531(4) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.504(3) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C26 1.511(4) .
C24 H24B 0.96(3) .
C24 H24A 1.07(3) .
C25 C26 1.597(5) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25 H25D 1.5820 .
C25 H25E 1.0669 .
C25 H25F 0.6715 .
C26 C27 1.533(7) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27 H27D 1.1184 .
C27 H27E 1.4877 .
C27 H27F 0.7360 .
C28 C30A 1.374(12) .
C28 C30 1.495(4) .
C28 H28B 1.23(3) .
C28 H28A 1.01(3) .
C29 C30 1.525(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.569(4) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C30A H30A 1.0000 .
C30A H28B 1.37(3) .
C25A H25D 0.9800 .
C25A H25E 0.9800 .
C25A H25F 0.9800 .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
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_4
O2 Li1 O1 C1 -98.0(5) .
O4 Li1 O1 C1 56.7(5) .
O3 Li1 O1 C1 162.0(4) .
C14 Li1 O1 C1 -135.0(4) .
C28 Al1 O2 C14 -168.69(18) .
C24 Al1 O2 C14 -49.23(19) .
C20 Al1 O2 C14 66.05(19) .
C28 Al1 O2 Li1 27.72(18) .
C24 Al1 O2 Li1 147.18(17) .
C20 Al1 O2 Li1 -97.54(17) .
O1 Li1 O2 C14 -88.6(3) .
O4 Li1 O2 C14 118.3(2) .
O3 Li1 O2 C14 22.17(18) .
O1 Li1 O2 Al1 77.1(3) .
O4 Li1 O2 Al1 -76.0(2) .
O3 Li1 O2 Al1 -172.12(10) .
C14 Li1 O2 Al1 165.7(2) .
O1 Li1 O3 C16 -81.0(2) .
O2 Li1 O3 C16 147.12(18) .
O4 Li1 O3 C16 31.6(2) .
C14 Li1 O3 C16 160.02(19) .
O1 Li1 O3 C15 138.91(18) .
O2 Li1 O3 C15 7.01(18) .
O4 Li1 O3 C15 -108.52(17) .
C14 Li1 O3 C15 19.91(14) .
O1 Li1 O4 C18 18.5(3) .
O2 Li1 O4 C18 177.46(18) .
O3 Li1 O4 C18 -94.6(2) .
C14 Li1 O4 C18 -149.55(19) .
O1 Li1 O4 C19 -179.82(17) .
O2 Li1 O4 C19 -20.8(3) .
O3 Li1 O4 C19 67.1(2) .
C14 Li1 O4 C19 12.2(3) .
Li1 O1 C1 N1 156.8(4) .
Li1 O1 C1 C2 -26.7(5) .
C9 N1 C1 O1 -167.44(18) .
C12 N1 C1 O1 10.8(3) .
C9 N1 C1 C2 16.2(3) .
C12 N1 C1 C2 -165.56(17) .
O1 C1 C2 C3 56.2(3) .
N1 C1 C2 C3 -127.2(2) .
O1 C1 C2 C7 -115.4(2) .
N1 C1 C2 C7 61.2(3) .
C7 C2 C3 C4 -0.8(3) .
C1 C2 C3 C4 -172.5(2) .
C2 C3 C4 C5 0.6(3) .
C3 C4 C5 C6 0.3(4) .
C4 C5 C6 C7 -1.0(4) .
C5 C6 C7 C2 0.8(4) .
C3 C2 C7 C6 0.1(3) .
C1 C2 C7 C6 171.7(2) .
C1 N1 C9 C8 -118.7(2) .
C12 N1 C9 C8 63.0(2) .
C1 N1 C9 C10 115.8(2) .
C12 N1 C9 C10 -62.5(2) .
C1 N1 C12 C13 61.9(2) .
C9 N1 C12 C13 -119.7(2) .
C1 N1 C12 C11 -66.3(2) .
C9 N1 C12 C11 112.0(2) .
Al1 O2 C14 C15 146.42(16) .
Li1 O2 C14 C15 -47.4(2) .
Al1 O2 C14 Li1 -166.1(2) .
O1 Li1 C14 O2 114.6(3) .
O4 Li1 C14 O2 -79.2(2) .
O3 Li1 C14 O2 -153.5(2) .
O1 Li1 C14 C15 -110.4(2) .
O2 Li1 C14 C15 135.1(2) .
O4 Li1 C14 C15 55.9(2) .
O3 Li1 C14 C15 -18.41(13) .
C16 O3 C15 C14 -175.77(18) .
Li1 O3 C15 C14 -32.5(2) .
O2 C14 C15 O3 53.6(2) .
Li1 C14 C15 O3 23.60(16) .
C15 O3 C16 C17 -3.4(3) .
Li1 O3 C16 C17 -140.1(2) .
C19 O4 C18 C19 57.7(3) 2_576
Li1 O4 C18 C19 -139.2(2) 2_576
C18 O4 C19 C18 -57.8(3) 2_576
Li1 O4 C19 C18 137.42(19) 2_576
O2 Al1 C20 C22 34.3(2) .
C28 Al1 C20 C22 -78.8(2) .
C24 Al1 C20 C22 155.5(2) .
Al1 C20 C22 C23 64.9(3) .
Al1 C20 C22 C21 -171.3(2) .
O2 Al1 C24 C26 -74.0(3) .
C28 Al1 C24 C26 38.0(3) .
C20 Al1 C24 C26 167.8(3) .
Al1 C24 C26 C27 -172.8(4) .
Al1 C24 C26 C25 83.8(4) .
O2 Al1 C28 C30A 160.3(9) .
C24 Al1 C28 C30A 40.1(9) .
C20 Al1 C28 C30A -81.6(9) .
O2 Al1 C28 C30 -153.6(2) .
C24 Al1 C28 C30 86.1(3) .
C20 Al1 C28 C30 -35.5(3) .
C30A C28 C30 C29 68.9(8) .
Al1 C28 C30 C29 -56.0(3) .
C30A C28 C30 C31 -51.9(8) .
Al1 C28 C30 C31 -176.87(18) .
