#------------------------------------------------------------------------------
#$Date: 2018-09-10 17:38:55 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/31/7113192.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_7113192
loop_
_publ_author_name
'Singh, Sanjay'
'Chai, Jianfang'
'Pal, Aritra'
'Jancik, Vojtech'
'Roesky, Herbert W.'
'Herbst-Irmer, Regine'
_publ_section_title
;
 Base free lithium-organoaluminate and the gallium congener:
 potential precursors to heterometallic assemblies
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   46
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4934
_journal_page_last               4936
_journal_paper_doi               10.1039/b712240c
_journal_year                    2007
_chemical_formula_sum            'C96 H146 Al3 Li3 N6 O3'
_chemical_formula_weight         1533.95
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.847(2)
_cell_length_b                   15.847(2)
_cell_length_c                   21.396(4)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.89
_cell_measurement_theta_min      3.83
_cell_volume                     4653.3(12)
_computing_cell_refinement       'Bruker SAINT (V. 7.12A, Siemens 2003)'
_computing_data_collection       'Proteum (Version 1.40, Bruker 2002)'
_computing_data_reduction        'Bruker SAINT (V. 7.12A, Siemens 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (V. 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26482
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9291
_exptl_absorpt_correction_T_min  0.8355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 2007'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.4959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                4290
_reflns_number_total             4395
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102310
_cod_data_source_file            b712240c.txt
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P6(3)
_cod_database_code               7113192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
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 0.91348(3) 0.37014(3) 0.19556(2) 0.02569(11) Uani 1 1 d . . .
O1 O 0.79644(7) 0.34568(7) 0.20067(5) 0.0297(2) Uani 1 1 d . . .
Li1 Li 0.67714(18) 0.24018(18) 0.20105(15) 0.0383(6) Uani 1 1 d . . .
N1 N 0.92119(9) 0.26453(9) 0.15392(6) 0.0273(3) Uani 1 1 d . . .
N2 N 0.96060(8) 0.35019(9) 0.27451(6) 0.0276(3) Uani 1 1 d . . .
C1 C 0.89029(14) 0.09519(12) 0.15469(8) 0.0392(4) Uani 1 1 d . . .
H1A H 0.8980 0.1064 0.1095 0.059 Uiso 0.50 1 calc PR . .
H1B H 0.8256 0.0395 0.1635 0.059 Uiso 0.50 1 calc PR . .
H1C H 0.9404 0.0814 0.1702 0.059 Uiso 0.50 1 calc PR . .
H1D H 0.8780 0.0452 0.1860 0.059 Uiso 0.50 1 calc PR . .
H1E H 0.9504 0.1120 0.1319 0.059 Uiso 0.50 1 calc PR . .
H1F H 0.8356 0.0702 0.1253 0.059 Uiso 0.50 1 calc PR . .
C2 C 0.90097(10) 0.18503(10) 0.18690(7) 0.0298(3) Uani 1 1 d . . .
C3 C 0.89182(11) 0.18008(11) 0.25217(7) 0.0320(3) Uani 1 1 d D . .
H3 H 0.8710(12) 0.1193(11) 0.2710(8) 0.036(4) Uiso 1 1 d D . .
C4 C 0.92735(11) 0.25868(11) 0.29352(7) 0.0298(3) Uani 1 1 d . . .
C5 C 0.92909(12) 0.23705(12) 0.36258(8) 0.0383(4) Uani 1 1 d . . .
H5A H 0.8923 0.2610 0.3862 0.057 Uiso 1 1 calc R . .
H5B H 0.9967 0.2696 0.3774 0.057 Uiso 1 1 calc R . .
H5C H 0.8994 0.1666 0.3686 0.057 Uiso 1 1 calc R . .
C6 C 1.01012(12) 0.49843(12) 0.16154(8) 0.0351(4) Uani 1 1 d . . .
H6A H 0.9889 0.5457 0.1700 0.053 Uiso 1 1 calc R . .
H6B H 1.0160 0.4931 0.1163 0.053 Uiso 1 1 calc R . .
H6C H 1.0735 0.5202 0.1814 0.053 Uiso 1 1 calc R . .
C11 C 0.93602(11) 0.26317(11) 0.08678(7) 0.0286(3) Uani 1 1 d . . .
C12 C 0.85631(11) 0.21239(11) 0.04652(7) 0.0309(3) Uani 1 1 d . . .
C13 C 0.87436(12) 0.21158(12) -0.01729(8) 0.0347(4) Uani 1 1 d . . .
H13 H 0.8211 0.1788 -0.0453 0.042 Uiso 1 1 calc R . .
C14 C 0.96845(13) 0.25758(13) -0.04053(8) 0.0386(4) Uani 1 1 d . . .
H14 H 0.9795 0.2545 -0.0839 0.046 Uiso 1 1 calc R . .
C15 C 1.04583(12) 0.30775(12) -0.00078(7) 0.0363(4) Uani 1 1 d . . .
H15 H 1.1102 0.3396 -0.0172 0.044 Uiso 1 1 calc R . .
C16 C 1.03196(12) 0.31295(11) 0.06352(7) 0.0320(4) Uani 1 1 d . . .
C120 C 0.75082(11) 0.15744(11) 0.06890(7) 0.0310(3) Uani 1 1 d . . .
H120 H 0.7510 0.1454 0.1148 0.037 Uiso 1 1 calc R . .
C121 C 0.69234(12) 0.05852(12) 0.03627(8) 0.0382(4) Uani 1 1 d . . .
H12A H 0.6799 0.0686 -0.0072 0.057 Uiso 1 1 calc R . .
H12B H 0.6302 0.0194 0.0580 0.057 Uiso 1 1 calc R . .
H12C H 0.7296 0.0243 0.0371 0.057 Uiso 1 1 calc R . .
C122 C 0.70127(12) 0.21790(12) 0.05887(8) 0.0363(4) Uani 1 1 d . . .
H12D H 0.7038 0.2340 0.0144 0.054 Uiso 1 1 calc R . .
H12E H 0.7351 0.2781 0.0833 0.054 Uiso 1 1 calc R . .
H12F H 0.6332 0.1804 0.0724 0.054 Uiso 1 1 calc R . .
C160 C 1.12014(12) 0.36644(12) 0.10595(7) 0.0340(3) Uani 1 1 d . . .
H160 H 1.1003 0.3916 0.1426 0.041 Uiso 1 1 calc R . .
C161 C 1.15036(13) 0.29457(13) 0.13044(9) 0.0421(4) Uani 1 1 d . . .
H16A H 1.1600 0.2609 0.0951 0.063 Uiso 1 1 calc R . .
H16B H 1.0991 0.2467 0.1578 0.063 Uiso 1 1 calc R . .
H16C H 1.2112 0.3301 0.1541 0.063 Uiso 1 1 calc R . .
C162 C 1.20614(14) 0.45306(15) 0.07444(9) 0.0491(5) Uani 1 1 d . . .
H16D H 1.1847 0.4962 0.0567 0.074 Uiso 1 1 calc R . .
H16E H 1.2315 0.4297 0.0410 0.074 Uiso 1 1 calc R . .
H16F H 1.2575 0.4889 0.1053 0.074 Uiso 1 1 calc R . .
C21 C 1.02177(11) 0.42717(10) 0.31746(7) 0.0282(3) Uani 1 1 d . . .
C22 C 0.98230(11) 0.46995(11) 0.35658(8) 0.0326(3) Uani 1 1 d . . .
C23 C 1.04342(12) 0.54042(11) 0.39923(8) 0.0332(3) Uani 1 1 d . . .
H23 H 1.0175 0.5698 0.4259 0.040 Uiso 1 1 calc R . .
C24 C 1.14077(11) 0.56846(11) 0.40361(7) 0.0330(3) Uani 1 1 d . . .
H24 H 1.1811 0.6156 0.4337 0.040 Uiso 1 1 calc R . .
C25 C 1.17914(11) 0.52768(11) 0.36413(7) 0.0325(4) Uani 1 1 d . . .
H25 H 1.2464 0.5479 0.3670 0.039 Uiso 1 1 calc R . .
C26 C 1.12170(11) 0.45741(11) 0.31991(7) 0.0287(3) Uani 1 1 d . . .
C220 C 0.87610(12) 0.44313(13) 0.35302(9) 0.0432(4) Uani 1 1 d . . .
H220 H 0.8405 0.3827 0.3272 0.052 Uiso 1 1 calc R . .
C221 C 0.82888(15) 0.42205(18) 0.41773(11) 0.0655(6) Uani 1 1 d . . .
H22A H 0.8645 0.4795 0.4444 0.098 Uiso 1 1 calc R . .
H22B H 0.8309 0.3666 0.4364 0.098 Uiso 1 1 calc R . .
H22C H 0.7610 0.4065 0.4138 0.098 Uiso 1 1 calc R . .
C222 C 0.86715(15) 0.52447(15) 0.32077(12) 0.0568(5) Uani 1 1 d . . .
H22D H 0.8970 0.5829 0.3471 0.085 Uiso 1 1 calc R . .
H22E H 0.7982 0.5033 0.3143 0.085 Uiso 1 1 calc R . .
H22F H 0.9006 0.5393 0.2803 0.085 Uiso 1 1 calc R . .
C260 C 1.16902(11) 0.41761(12) 0.27615(8) 0.0317(3) Uani 1 1 d . . .
H260 H 1.1203 0.3783 0.2432 0.038 Uiso 1 1 calc R . .
C261 C 1.25837(12) 0.50012(13) 0.24347(8) 0.0399(4) Uani 1 1 d . . .
H26A H 1.3079 0.5391 0.2747 0.060 Uiso 1 1 calc R . .
H26B H 1.2392 0.5417 0.2209 0.060 Uiso 1 1 calc R . .
H26C H 1.2851 0.4723 0.2139 0.060 Uiso 1 1 calc R . .
C262 C 1.19806(13) 0.35072(13) 0.30989(8) 0.0417(4) Uani 1 1 d . . .
H26D H 1.1405 0.2970 0.3297 0.063 Uiso 1 1 calc R . .
H26E H 1.2470 0.3880 0.3419 0.063 Uiso 1 1 calc R . .
H26F H 1.2253 0.3243 0.2797 0.063 Uiso 1 1 calc R . .
C1S C 1.011(3) -0.009(3) -0.2146(5) 0.053(4) Uani 0.244(4) 1 d PDU A -1
H1S1 H 1.0218 0.0240 -0.2550 0.079 Uiso 0.244(4) 1 calc PR A -1
H1S2 H 0.9669 -0.0792 -0.2203 0.079 Uiso 0.244(4) 1 calc PR A -1
H1S3 H 1.0733 0.0022 -0.1978 0.079 Uiso 0.244(4) 1 calc PR A -1
C2S C 0.9660(9) 0.0303(10) -0.1698(5) 0.066(3) Uani 0.244(4) 1 d PDU A -1
H2S1 H 1.0069 0.1022 -0.1683 0.079 Uiso 0.244(4) 1 calc PR A -1
H2S2 H 0.9009 0.0143 -0.1856 0.079 Uiso 0.244(4) 1 calc PR A -1
C3S C 0.9554(7) -0.0093(14) -0.1050(5) 0.080(3) Uani 0.244(4) 1 d PDU A -1
H3S1 H 0.9142 -0.0811 -0.1073 0.096 Uiso 0.244(4) 1 calc PR A -1
H3S2 H 0.9193 0.0148 -0.0799 0.096 Uiso 0.244(4) 1 calc PR A -1
C4S C 1.0470(8) 0.0138(11) -0.0697(5) 0.075(3) Uani 0.244(4) 1 d PDU A -1
H4S1 H 1.0884 0.0854 -0.0658 0.090 Uiso 0.244(4) 1 calc PR A -1
H4S2 H 1.0838 -0.0104 -0.0939 0.090 Uiso 0.244(4) 1 calc PR A -1
C5S C 1.0264(13) -0.0319(12) -0.0036(5) 0.074(2) Uani 0.244(4) 1 d PDU A -1
H5S1 H 0.9778 -0.1023 -0.0061 0.089 Uiso 0.244(4) 1 calc PR A -1
H5S2 H 1.0871 -0.0247 0.0146 0.089 Uiso 0.244(4) 1 calc PR A -1
C6S C 0.989(3) 0.018(2) 0.0362(6) 0.075(4) Uani 0.244(4) 1 d PDU A -1
H6S1 H 0.9760 -0.0093 0.0784 0.113 Uiso 0.244(4) 1 calc PR A -1
H6S2 H 0.9279 0.0099 0.0183 0.113 Uiso 0.244(4) 1 calc PR A -1
H6S3 H 1.0369 0.0881 0.0382 0.113 Uiso 0.244(4) 1 calc PR A -1
C1SA C 0.978(4) 0.023(4) -0.201(2) 0.071(7) Uani 0.090(4) 1 d PDU A -2
H1S4 H 0.9830 0.0088 -0.2445 0.106 Uiso 0.090(4) 1 calc PR A -2
H1S5 H 0.9927 0.0908 -0.1967 0.106 Uiso 0.090(4) 1 calc PR A -2
H1S6 H 0.9112 -0.0207 -0.1858 0.106 Uiso 0.090(4) 1 calc PR A -2
C2SA C 1.048(3) 0.008(3) -0.1621(13) 0.072(4) Uani 0.090(4) 1 d PDU A -2
H2S3 H 1.0299 -0.0610 -0.1678 0.087 Uiso 0.090(4) 1 calc PR A -2
H2S4 H 1.1127 0.0473 -0.1824 0.087 Uiso 0.090(4) 1 calc PR A -2
C3SA C 1.065(2) 0.028(2) -0.0942(13) 0.076(4) Uani 0.090(4) 1 d PDU A -2
H3S3 H 1.0407 0.0723 -0.0817 0.091 Uiso 0.090(4) 1 calc PR A -2
H3S4 H 1.1361 0.0624 -0.0860 0.091 Uiso 0.090(4) 1 calc PR A -2
C4SA C 1.015(2) -0.064(2) -0.0534(13) 0.075(4) Uani 0.090(4) 1 d PDU A -2
H4S3 H 0.9702 -0.1196 -0.0798 0.090 Uiso 0.090(4) 1 calc PR A -2
H4S4 H 1.0659 -0.0779 -0.0375 0.090 Uiso 0.090(4) 1 calc PR A -2
C5SA C 0.960(3) -0.057(3) 0.0015(14) 0.076(5) Uani 0.090(4) 1 d PDU A -2
H5S3 H 1.0042 -0.0256 0.0373 0.091 Uiso 0.090(4) 1 calc PR A -2
H5S4 H 0.9085 -0.1227 0.0145 0.091 Uiso 0.090(4) 1 calc PR A -2
C6SA C 0.913(2) 0.003(2) -0.0166(16) 0.078(6) Uani 0.090(4) 1 d PDU A -2
H6S4 H 0.8880 0.0192 0.0210 0.116 Uiso 0.090(4) 1 calc PR A -2
H6S5 H 0.8588 -0.0341 -0.0455 0.116 Uiso 0.090(4) 1 calc PR A -2
H6S6 H 0.9614 0.0638 -0.0369 0.116 Uiso 0.090(4) 1 calc PR A -2
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'
O O 0.0492 0.0322 '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'
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
O1 Al1 N2 111.90(5) . .
O1 Al1 N1 111.28(5) . .
N2 Al1 N1 93.65(5) . .
O1 Al1 C6 117.09(6) . .
N2 Al1 C6 109.03(6) . .
N1 Al1 C6 111.46(7) . .
O1 Al1 Li1 28.62(5) . 2_655
N2 Al1 Li1 117.06(7) . 2_655
N1 Al1 Li1 134.84(6) . 2_655
C6 Al1 Li1 89.98(6) . 2_655
O1 Al1 Li1 21.90(5) . .
N2 Al1 Li1 106.34(7) . .
N1 Al1 Li1 91.12(6) . .
C6 Al1 Li1 136.11(7) . .
Li1 Al1 Li1 50.45(9) 2_655 .
Al1 O1 Li1 137.40(10) . .
Al1 O1 Li1 124.65(9) . 2_655
Li1 O1 Li1 97.78(15) . 2_655
O1 Li1 O1 142.21(15) . 3_665
O1 Li1 Li1 41.34(10) . 2_655
O1 Li1 Li1 100.87(10) 3_665 2_655
O1 Li1 Li1 101.34(10) . 3_665
O1 Li1 Li1 40.87(10) 3_665 3_665
Li1 Li1 Li1 60.0 2_655 3_665
O1 Li1 Al1 168.63(13) . 3_665
O1 Li1 Al1 26.73(5) 3_665 3_665
Li1 Li1 Al1 127.51(11) 2_655 3_665
Li1 Li1 Al1 67.56(11) 3_665 3_665
O1 Li1 Al1 20.71(5) . .
O1 Li1 Al1 162.69(12) 3_665 .
Li1 Li1 Al1 61.99(10) 2_655 .
Li1 Li1 Al1 121.95(10) 3_665 .
Al1 Li1 Al1 169.58(9) 3_665 .
C2 N1 C11 118.10(12) . .
C2 N1 Al1 118.62(10) . .
C11 N1 Al1 122.81(10) . .
C4 N2 C21 117.19(12) . .
C4 N2 Al1 117.93(10) . .
C21 N2 Al1 124.58(9) . .
N1 C2 C3 123.25(14) . .
N1 C2 C1 120.54(14) . .
C3 C2 C1 116.17(14) . .
C4 C3 C2 126.64(14) . .
N2 C4 C3 122.69(14) . .
N2 C4 C5 119.96(14) . .
C3 C4 C5 117.34(14) . .
C12 C11 C16 120.97(14) . .
C12 C11 N1 120.53(13) . .
C16 C11 N1 118.50(13) . .
C13 C12 C11 118.41(14) . .
C13 C12 C120 118.22(14) . .
C11 C12 C120 123.37(14) . .
C14 C13 C12 121.22(15) . .
C15 C14 C13 119.85(15) . .
C14 C15 C16 121.40(15) . .
C15 C16 C11 118.11(15) . .
C15 C16 C160 119.43(14) . .
C11 C16 C160 122.36(14) . .
C12 C120 C122 110.99(13) . .
C12 C120 C121 111.74(13) . .
C122 C120 C121 109.87(13) . .
C16 C160 C162 113.36(14) . .
C16 C160 C161 109.37(13) . .
C162 C160 C161 110.46(14) . .
C22 C21 C26 120.66(13) . .
C22 C21 N2 120.89(13) . .
C26 C21 N2 118.45(13) . .
C23 C22 C21 118.59(14) . .
C23 C22 C220 119.15(14) . .
C21 C22 C220 122.25(14) . .
C24 C23 C22 121.40(15) . .
C25 C24 C23 119.53(14) . .
C24 C25 C26 121.70(14) . .
C25 C26 C21 118.06(14) . .
C25 C26 C260 119.22(13) . .
C21 C26 C260 122.71(13) . .
C22 C220 C221 111.63(17) . .
C22 C220 C222 110.10(15) . .
C221 C220 C222 110.55(17) . .
C26 C260 C262 112.23(14) . .
C26 C260 C261 111.33(13) . .
C262 C260 C261 109.65(13) . .
C3S C2S C1S 113.2(12) . .
C2S C3S C4S 118.0(9) . .
C3S C4S C5S 113.1(10) . .
C6S C5S C4S 108.7(11) . .
C3SA C2SA C1SA 125(3) . .
C2SA C3SA C4SA 114(2) . .
C5SA C4SA C3SA 114.3(18) . .
C4SA C5SA C6SA 109.7(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.6980(10) .
Al1 N2 1.9357(13) .
Al1 N1 1.9528(13) .
Al1 C6 1.9736(17) .
Al1 Li1 3.105(3) 2_655
Al1 Li1 3.251(3) .
O1 Li1 1.791(3) .
O1 Li1 1.808(3) 2_655
Li1 O1 1.808(3) 3_665
Li1 Li1 2.712(4) 2_655
Li1 Li1 2.712(4) 3_665
Li1 Al1 3.105(3) 3_665
N1 C2 1.3356(19) .
N1 C11 1.457(2) .
N2 C4 1.335(2) .
N2 C21 1.446(2) .
C1 C2 1.513(2) .
C2 C3 1.402(2) .
C3 C4 1.396(2) .
C4 C5 1.520(2) .
C11 C12 1.403(2) .
C11 C16 1.408(2) .
C12 C13 1.396(2) .
C12 C120 1.525(2) .
C13 C14 1.384(2) .
C14 C15 1.373(2) .
C15 C16 1.402(2) .
C16 C160 1.520(2) .
C120 C122 1.527(2) .
C120 C121 1.533(2) .
C160 C162 1.525(2) .
C160 C161 1.532(2) .
C21 C22 1.405(2) .
C21 C26 1.408(2) .
C22 C23 1.391(2) .
C22 C220 1.518(2) .
C23 C24 1.379(2) .
C24 C25 1.376(2) .
C25 C26 1.397(2) .
C26 C260 1.520(2) .
C220 C221 1.529(3) .
C220 C222 1.530(3) .
C260 C262 1.531(2) .
C260 C261 1.534(2) .
C1S C2S 1.504(12) .
C2S C3S 1.497(12) .
C3S C4S 1.510(11) .
C4S C5S 1.546(12) .
C5S C6S 1.484(12) .
C1SA C2SA 1.500(16) .
C2SA C3SA 1.484(16) .
C3SA C4SA 1.536(16) .
C4SA C5SA 1.510(15) .
C5SA C6SA 1.519(16) .
