#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010094.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_7010094
loop_
_publ_author_name
'Armstrong, David R.'
'Davies, Robert P.'
'Linton, David J.'
'Schooler, Paul'
'Shields, Gregory P.'
'Snaith, Ronald'
'Wheatley, Andrew E. H.'
_publ_section_title
;
 Selective oxygen capture by lithium aluminates: a solid state and
 theoretical structural study †
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4304
_journal_paper_doi               10.1039/b005897l
_journal_year                    2000
_chemical_formula_sum            'C35 H54 Al2 Li2 N2 O5'
_chemical_formula_weight         650.64
_chemical_name_systematic
; 
 ? 
;
_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                109.870(10)
_cell_angle_beta                 91.58(2)
_cell_angle_gamma                114.210(10)
_cell_formula_units_Z            2
_cell_length_a                   12.333(3)
_cell_length_b                   13.439(3)
_cell_length_c                   14.021(4)
_cell_measurement_temperature    180(2)
_cell_volume                     1955.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8243
_diffrn_reflns_theta_full        54.99
_diffrn_reflns_theta_max         54.98
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.8294
_exptl_absorpt_correction_T_min  0.5103
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0959P)²+2.0047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                4242
_reflns_number_total             4837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005897l.txt
_cod_data_source_block           rs9904
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010094
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 0.26639(9) 0.20043(10) 0.70076(8) 0.0520(3) Uani 1 1 d . . .
O1 O 0.49060(18) 0.37132(17) 0.62885(16) 0.0398(5) Uani 1 1 d . . .
N1 N 0.4407(3) 0.2549(3) 0.7199(2) 0.0545(8) Uani 1 1 d . . .
Li1 Li 0.3494(5) 0.2809(5) 0.5177(4) 0.0427(13) Uani 1 1 d . . .
C1 C 0.3326(5) 0.4162(5) 0.8867(5) 0.111(2) Uani 1 1 d . . .
H1A H 0.3103 0.4574 0.9493 0.166 Uiso 1 1 calc R . .
H1B H 0.3443 0.4586 0.8402 0.166 Uiso 1 1 calc R . .
H1C H 0.4081 0.4132 0.9055 0.166 Uiso 1 1 calc R . .
Al2 Al 0.26926(8) 0.23800(8) 0.29425(7) 0.0399(3) Uani 1 1 d . . .
O2 O 0.37746(16) 0.43110(16) 0.49282(15) 0.0332(5) Uani 1 1 d . . .
N2 N 0.1997(2) 0.3317(2) 0.3825(2) 0.0387(6) Uani 1 1 d . . .
C2 C 0.1175(5) 0.3034(7) 0.8091(5) 0.113(2) Uani 1 1 d . . .
H2A H 0.1018 0.3491 0.8734 0.169 Uiso 1 1 calc R . .
H2B H 0.0487 0.2246 0.7774 0.169 Uiso 1 1 calc R . .
H2C H 0.1285 0.3441 0.7613 0.169 Uiso 1 1 calc R . .
Li2 Li 0.5169(4) 0.5147(4) 0.6071(4) 0.0385(12) Uani 1 1 d . . .
C3 C 0.2095(6) 0.2282(6) 0.9086(4) 0.111(2) Uani 1 1 d . . .
H3A H 0.1823 0.2697 0.9675 0.167 Uiso 1 1 calc R . .
H3B H 0.2846 0.2283 0.9333 0.167 Uiso 1 1 calc R . .
H3C H 0.1469 0.1465 0.8734 0.167 Uiso 1 1 calc R . .
O3 O 0.3130(2) 0.17845(18) 0.37336(16) 0.0452(6) Uani 1 1 d . . .
C4 C 0.2324(4) 0.2914(4) 0.8326(3) 0.0665(11) Uani 1 1 d . . .
O4 O 0.22801(18) 0.2315(2) 0.59479(17) 0.0499(6) Uani 1 1 d . . .
C5 C 0.1916(4) 0.0271(4) 0.6634(4) 0.0858(15) Uani 1 1 d . . .
H5A H 0.2343 0.0091 0.7102 0.129 Uiso 1 1 calc R . .
H5B H 0.1974 -0.0122 0.5921 0.129 Uiso 1 1 calc R . .
H5C H 0.1062 -0.0011 0.6695 0.129 Uiso 1 1 calc R . .
O5 O 0.39938(18) 0.34399(18) 0.27403(15) 0.0413(5) Uani 1 1 d . . .
C6 C 0.4831(4) 0.2126(5) 0.7906(4) 0.0918(17) Uani 1 1 d . . .
H6A H 0.5602 0.2756 0.8354 0.138 Uiso 1 1 calc R . .
H6B H 0.4947 0.1435 0.7502 0.138 Uiso 1 1 calc R . .
H6C H 0.4227 0.1908 0.8331 0.138 Uiso 1 1 calc R . .
C7 C 0.5210(3) 0.3311(3) 0.6886(2) 0.0409(8) Uani 1 1 d . . .
C8 C 0.6546(3) 0.3714(3) 0.7212(3) 0.0446(8) Uani 1 1 d . . .
C9 C 0.7067(3) 0.2961(4) 0.6830(3) 0.0614(10) Uani 1 1 d . . .
H9A H 0.6577 0.2164 0.6374 0.074 Uiso 1 1 calc R . .
C10 C 0.8322(4) 0.3374(5) 0.7118(4) 0.0786(14) Uani 1 1 d . . .
H10A H 0.8688 0.2865 0.6850 0.094 Uiso 1 1 calc R . .
C11 C 0.9015(4) 0.4524(5) 0.7793(4) 0.0828(15) Uani 1 1 d . . .
H11A H 0.9861 0.4802 0.8000 0.099 Uiso 1 1 calc R . .
C12 C 0.8506(4) 0.5264(4) 0.8165(4) 0.0757(13) Uani 1 1 d . . .
H12A H 0.8997 0.6055 0.8632 0.091 Uiso 1 1 calc R . .
C13 C 0.7277(3) 0.4875(3) 0.7869(3) 0.0575(10) Uani 1 1 d . . .
H13A H 0.6931 0.5406 0.8117 0.069 Uiso 1 1 calc R . .
C14 C 0.1047(3) 0.1756(4) 0.5427(3) 0.0702(12) Uani 1 1 d . . .
H14A H 0.0546 0.1200 0.5723 0.105 Uiso 1 1 calc R . .
H14B H 0.0987 0.1328 0.4690 0.105 Uiso 1 1 calc R . .
H14C H 0.0762 0.2357 0.5509 0.105 Uiso 1 1 calc R . .
C15 C 0.4128(6) 0.0821(5) 0.2528(4) 0.0958(16) Uani 1 1 d . . .
H15A H 0.4899 0.1541 0.2762 0.144 Uiso 1 1 calc R . .
H15B H 0.3637 0.0802 0.1955 0.144 Uiso 1 1 calc R . .
H15C H 0.4285 0.0126 0.2296 0.144 Uiso 1 1 calc R . .
C16 C 0.4200(6) 0.0915(5) 0.4335(4) 0.0953(17) Uani 1 1 d . . .
H16A H 0.3737 0.0882 0.4890 0.143 Uiso 1 1 calc R . .
H16B H 0.4935 0.1669 0.4578 0.143 Uiso 1 1 calc R . .
H16C H 0.4423 0.0262 0.4134 0.143 Uiso 1 1 calc R . .
C17 C 0.3443(4) 0.0811(3) 0.3424(3) 0.0581(10) Uani 1 1 d . . .
C18 C 0.2266(6) -0.0331(4) 0.3043(5) 0.108(2) Uani 1 1 d . . .
H18A H 0.1827 -0.0369 0.3612 0.161 Uiso 1 1 calc R . .
H18B H 0.2450 -0.1009 0.2796 0.161 Uiso 1 1 calc R . .
H18C H 0.1764 -0.0350 0.2477 0.161 Uiso 1 1 calc R . .
C19 C 0.1478(4) 0.1293(3) 0.1675(3) 0.0643(11) Uani 1 1 d . . .
H19A H 0.1217 0.1742 0.1380 0.096 Uiso 1 1 calc R . .
H19B H 0.0778 0.0728 0.1835 0.096 Uiso 1 1 calc R . .
H19C H 0.1830 0.0864 0.1175 0.096 Uiso 1 1 calc R . .
C20 C 0.0729(3) 0.3082(3) 0.3562(3) 0.0519(9) Uani 1 1 d . . .
H20A H 0.0505 0.3531 0.4167 0.078 Uiso 1 1 calc R . .
H20B H 0.0199 0.2236 0.3353 0.078 Uiso 1 1 calc R . .
H20C H 0.0638 0.3324 0.2991 0.078 Uiso 1 1 calc R . .
C21 C 0.2697(3) 0.4187(3) 0.4682(2) 0.0347(7) Uani 1 1 d . . .
C22 C 0.2363(3) 0.5068(3) 0.5403(2) 0.0411(8) Uani 1 1 d . . .
C23 C 0.2387(3) 0.5185(4) 0.6422(3) 0.0575(10) Uani 1 1 d . . .
H23A H 0.2550 0.4658 0.6644 0.069 Uiso 1 1 calc R . .
C24 C 0.2176(4) 0.6059(5) 0.7115(3) 0.0767(14) Uani 1 1 d . . .
H24A H 0.2172 0.6124 0.7811 0.092 Uiso 1 1 calc R . .
C25 C 0.1969(4) 0.6847(5) 0.6798(4) 0.0806(15) Uani 1 1 d . . .
H25A H 0.1842 0.7464 0.7282 0.097 Uiso 1 1 calc R . .
C26 C 0.1946(4) 0.6741(4) 0.5796(4) 0.0769(13) Uani 1 1 d . . .
H26A H 0.1812 0.7289 0.5584 0.092 Uiso 1 1 calc R . .
C27 C 0.2120(3) 0.5835(3) 0.5084(3) 0.0583(10) Uani 1 1 d . . .
H27A H 0.2071 0.5741 0.4379 0.070 Uiso 1 1 calc R . .
C28 C 0.4438(4) 0.3254(4) 0.1810(3) 0.0600(10) Uani 1 1 d . . .
H28A H 0.4676 0.3957 0.1643 0.090 Uiso 1 1 calc R . .
H28B H 0.3804 0.2570 0.1250 0.090 Uiso 1 1 calc R . .
H28C H 0.5144 0.3107 0.1892 0.090 Uiso 1 1 calc R . .
C100 C 0.2734(9) 0.9662(6) -0.0796(5) 0.162(4) Uani 1 1 d . . .
H10B H 0.1938 0.9591 -0.1022 0.243 Uiso 1 1 calc R . .
H10C H 0.3159 0.9590 -0.1377 0.243 Uiso 1 1 calc R . .
H10D H 0.3209 1.0433 -0.0234 0.243 Uiso 1 1 calc R . .
C101 C 0.2585(8) 0.8765(5) -0.0447(4) 0.114(2) Uani 1 1 d . . .
C102 C 0.3517(6) 0.8425(6) -0.0422(4) 0.0985(18) Uani 1 1 d . . .
H10E H 0.4238 0.8809 -0.0645 0.118 Uiso 1 1 calc R . .
C103 C 0.3413(5) 0.7601(6) -0.0103(4) 0.1012(18) Uani 1 1 d . . .
H10F H 0.4066 0.7401 -0.0091 0.121 Uiso 1 1 calc R . .
C104 C 0.2347(7) 0.6977(6) 0.0235(4) 0.1052(19) Uani 1 1 d . . .
H10G H 0.2273 0.6362 0.0458 0.126 Uiso 1 1 calc R . .
C105 C 0.1489(6) 0.7297(7) 0.0220(4) 0.114(2) Uani 1 1 d . . .
H10H H 0.0782 0.6911 0.0457 0.137 Uiso 1 1 calc R . .
C106 C 0.1540(5) 0.8201(5) -0.0134(4) 0.0830(14) Uani 1 1 d . . .
H10J H 0.0883 0.8396 -0.0151 0.100 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
O4 Al1 N1 105.38(12) . . ?
O4 Al1 C5 109.92(17) . . ?
N1 Al1 C5 106.85(19) . . ?
O4 Al1 C4 112.59(16) . . ?
N1 Al1 C4 107.03(16) . . ?
C5 Al1 C4 114.5(2) . . ?
O4 Al1 Li1 32.20(12) . . ?
N1 Al1 Li1 73.62(13) . . ?
C5 Al1 Li1 114.81(18) . . ?
C4 Al1 Li1 127.86(17) . . ?
C7 O1 Li1 124.5(2) . . ?
C7 O1 Li2 144.7(2) . . ?
Li1 O1 Li2 90.0(2) . . ?
C7 N1 C6 119.0(3) . . ?
C7 N1 Al1 128.8(2) . . ?
C6 N1 Al1 111.8(2) . . ?
O4 Li1 O3 115.6(3) . . ?
O4 Li1 O1 99.3(2) . . ?
O3 Li1 O1 136.4(3) . . ?
O4 Li1 O2 116.5(3) . . ?
O3 Li1 O2 96.1(2) . . ?
O1 Li1 O2 90.4(2) . . ?
O4 Li1 C21 95.3(2) . . ?
O3 Li1 C21 90.3(2) . . ?
O1 Li1 C21 112.5(2) . . ?
O2 Li1 C21 27.78(11) . . ?
O4 Li1 Li2 115.1(3) . . ?
O3 Li1 Li2 126.5(3) . . ?
O1 Li1 Li2 45.14(16) . . ?
O2 Li1 Li2 45.25(15) . . ?
C21 Li1 Li2 69.06(18) . . ?
O4 Li1 Al2 118.3(2) . . ?
O3 Li1 Al2 32.62(11) . . ?
O1 Li1 Al2 141.3(2) . . ?
O2 Li1 Al2 65.55(14) . . ?
C21 Li1 Al2 57.98(12) . . ?
Li2 Li1 Al2 105.35(19) . . ?
O4 Li1 Al1 29.85(11) . . ?
O3 Li1 Al1 126.1(2) . . ?
O1 Li1 Al1 74.66(16) . . ?
O2 Li1 Al1 132.2(3) . . ?
C21 Li1 Al1 120.2(2) . . ?
Li2 Li1 Al1 106.43(19) . . ?
Al2 Li1 Al1 143.95(18) . . ?
O3 Al2 O5 109.53(11) . . ?
O3 Al2 N2 103.46(11) . . ?
O5 Al2 N2 103.58(11) . . ?
O3 Al2 C19 118.46(15) . . ?
O5 Al2 C19 113.18(15) . . ?
N2 Al2 C19 107.04(16) . . ?
O3 Al2 Li1 36.42(13) . . ?
O5 Al2 Li1 101.06(12) . . ?
N2 Al2 Li1 71.14(14) . . ?
C19 Al2 Li1 144.74(16) . . ?
O3 Al2 Li2 95.88(12) . 2_666 ?
O5 Al2 Li2 34.48(12) . 2_666 ?
N2 Al2 Li2 76.39(13) . 2_666 ?
C19 Al2 Li2 142.52(16) . 2_666 ?
Li1 Al2 Li2 72.48(13) . 2_666 ?
C21 O2 Li2 142.3(2) . . ?
C21 O2 Li2 110.2(2) . 2_666 ?
Li2 O2 Li2 92.2(2) . 2_666 ?
C21 O2 Li1 104.3(2) . . ?
Li2 O2 Li1 86.5(2) . . ?
Li2 O2 Li1 123.1(2) 2_666 . ?
C21 N2 C20 120.0(3) . . ?
C21 N2 Al2 117.6(2) . . ?
C20 N2 Al2 122.3(2) . . ?
O5 Li2 O1 114.3(3) 2_666 . ?
O5 Li2 O2 143.1(3) 2_666 . ?
O1 Li2 O2 93.1(2) . . ?
O5 Li2 O2 96.8(2) 2_666 2_666 ?
O1 Li2 O2 122.4(3) . 2_666 ?
O2 Li2 O2 87.8(2) . 2_666 ?
O5 Li2 Li1 150.3(3) 2_666 . ?
O1 Li2 Li1 44.85(16) . . ?
O2 Li2 Li1 48.27(16) . . ?
O2 Li2 Li1 112.4(2) 2_666 . ?
O5 Li2 C21 86.60(19) 2_666 2_666 ?
O1 Li2 C21 106.3(2) . 2_666 ?
O2 Li2 C21 109.9(2) . 2_666 ?
O2 Li2 C21 25.88(10) 2_666 2_666 ?
Li1 Li2 C21 117.2(2) . 2_666 ?
O5 Li2 Li2 128.7(3) 2_666 2_666 ?
O1 Li2 Li2 114.7(3) . 2_666 ?
O2 Li2 Li2 45.19(14) . 2_666 ?
O2 Li2 Li2 42.60(14) 2_666 2_666 ?
Li1 Li2 Li2 79.6(2) . 2_666 ?
C21 Li2 Li2 65.88(19) 2_666 2_666 ?
O5 Li2 Al2 31.77(10) 2_666 2_666 ?
O1 Li2 Al2 129.0(2) . 2_666 ?
O2 Li2 Al2 137.2(2) . 2_666 ?
O2 Li2 Al2 65.10(14) 2_666 2_666 ?
Li1 Li2 Al2 171.8(2) . 2_666 ?
C21 Li2 Al2 56.89(11) 2_666 2_666 ?
Li2 Li2 Al2 101.4(2) 2_666 2_666 ?
C17 O3 Al2 127.9(2) . . ?
C17 O3 Li1 120.0(3) . . ?
Al2 O3 Li1 110.95(19) . . ?
C1 C4 C2 106.3(5) . . ?
C1 C4 C3 109.0(4) . . ?
C2 C4 C3 106.7(4) . . ?
C1 C4 Al1 112.8(3) . . ?
C2 C4 Al1 109.5(3) . . ?
C3 C4 Al1 112.2(3) . . ?
C14 O4 Al1 119.8(2) . . ?
C14 O4 Li1 117.1(3) . . ?
Al1 O4 Li1 118.0(2) . . ?
C28 O5 Al2 124.4(2) . . ?
C28 O5 Li2 121.7(3) . 2_666 ?
Al2 O5 Li2 113.76(19) . 2_666 ?
O1 C7 N1 122.0(3) . . ?
O1 C7 C8 117.4(3) . . ?
N1 C7 C8 120.5(3) . . ?
C9 C8 C13 119.2(3) . . ?
C9 C8 C7 121.2(3) . . ?
C13 C8 C7 119.6(3) . . ?
C8 C9 C10 119.9(4) . . ?
C11 C10 C9 119.4(4) . . ?
C12 C11 C10 120.8(4) . . ?
C11 C12 C13 120.3(4) . . ?
C12 C13 C8 120.4(4) . . ?
O3 C17 C16 108.6(3) . . ?
O3 C17 C18 107.7(4) . . ?
C16 C17 C18 111.2(4) . . ?
O3 C17 C15 110.4(3) . . ?
C16 C17 C15 110.7(4) . . ?
C18 C17 C15 108.1(4) . . ?
O2 C21 N2 118.4(3) . . ?
O2 C21 C22 116.2(3) . . ?
N2 C21 C22 125.4(3) . . ?
O2 C21 Li1 47.92(17) . . ?
N2 C21 Li1 92.2(2) . . ?
C22 C21 Li1 126.1(2) . . ?
O2 C21 Li2 43.91(16) . 2_666 ?
N2 C21 Li2 97.3(2) . 2_666 ?
C22 C21 Li2 122.1(2) . 2_666 ?
Li1 C21 Li2 82.80(18) . 2_666 ?
C23 C22 C27 119.6(3) . . ?
C23 C22 C21 119.8(3) . . ?
C27 C22 C21 120.4(3) . . ?
C24 C23 C22 120.3(4) . . ?
C23 C24 C25 119.8(4) . . ?
C26 C25 C24 120.4(4) . . ?
C25 C26 C27 120.0(4) . . ?
C22 C27 C26 119.9(4) . . ?
C106 C101 C100 121.3(8) . . ?
C106 C101 C102 119.3(6) . . ?
C100 C101 C102 119.4(8) . . ?
C103 C102 C101 121.2(7) . . ?
C102 C103 C104 122.5(7) . . ?
C105 C104 C103 116.3(7) . . ?
C104 C105 C106 124.2(7) . . ?
C101 C106 C105 116.6(6) . . ?
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
Al1 O4 1.775(2) . ?
Al1 N1 1.943(3) . ?
Al1 C5 1.983(5) . ?
Al1 C4 2.003(5) . ?
Al1 Li1 3.151(5) . ?
O1 C7 1.262(4) . ?
O1 Li1 1.940(5) . ?
O1 Li2 1.950(5) . ?
N1 C7 1.312(4) . ?
N1 C6 1.475(5) . ?
Li1 O4 1.900(6) . ?
Li1 O3 1.935(6) . ?
Li1 O2 2.056(6) . ?
Li1 C21 2.685(6) . ?
Li1 Li2 2.750(7) . ?
Li1 Al2 3.043(5) . ?
C1 C4 1.517(7) . ?
Al2 O3 1.757(2) . ?
Al2 O5 1.763(2) . ?
Al2 N2 1.934(3) . ?
Al2 C19 1.957(4) . ?
Al2 Li2 3.066(5) 2_666 ?
O2 C21 1.291(3) . ?
O2 Li2 1.957(5) . ?
O2 Li2 2.051(5) 2_666 ?
N2 C21 1.310(4) . ?
N2 C20 1.471(4) . ?
C2 C4 1.529(7) . ?
Li2 O5 1.896(5) 2_666 ?
Li2 O2 2.051(5) 2_666 ?
Li2 C21 2.776(6) 2_666 ?
Li2 Li2 2.889(10) 2_666 ?
Li2 Al2 3.066(5) 2_666 ?
C3 C4 1.540(6) . ?
O3 C17 1.444(4) . ?
O4 C14 1.428(4) . ?
O5 C28 1.412(4) . ?
O5 Li2 1.896(5) 2_666 ?
C7 C8 1.508(5) . ?
C8 C9 1.381(5) . ?
C8 C13 1.384(5) . ?
C9 C10 1.406(6) . ?
C10 C11 1.375(7) . ?
C11 C12 1.354(7) . ?
C12 C13 1.383(6) . ?
C15 C17 1.534(6) . ?
C16 C17 1.492(6) . ?
C17 C18 1.524(6) . ?
C21 C22 1.485(5) . ?
C21 Li2 2.776(6) 2_666 ?
C22 C23 1.381(5) . ?
C22 C27 1.383(5) . ?
C23 C24 1.371(6) . ?
C24 C25 1.386(7) . ?
C25 C26 1.362(7) . ?
C26 C27 1.387(6) . ?
C100 C101 1.397(8) . ?
C101 C106 1.372(8) . ?
C101 C102 1.404(9) . ?
C102 C103 1.292(8) . ?
C103 C104 1.433(8) . ?
C104 C105 1.299(8) . ?
C105 C106 1.439(9) . ?
