#------------------------------------------------------------------------------
#$Date: 2017-01-20 07:28:51 +0200 (Fri, 20 Jan 2017) $
#$Revision: 190756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/95/7119508.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_7119508
loop_
_publ_author_name
'García-Rodríguez, Raúl'
'Hanf, Schirin'
'Bond, Andrew D.'
'Wright, Dominic S.'
_publ_section_title
;
 A non-chiral lithium aluminate reagent for the determination of
 enantiomeric excess of chiral alcohols.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1225
_journal_page_last               1228
_journal_paper_doi               10.1039/c6cc09671a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C30 H40 Al2 Li2 N4 O2, C7 H8'
_chemical_formula_sum            'C37 H48 Al2 Li2 N4 O2'
_chemical_formula_weight         648.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                101.3610(10)
_cell_angle_beta                 103.4700(10)
_cell_angle_gamma                104.6330(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1776(3)
_cell_length_b                   11.8188(3)
_cell_length_c                   17.6040(4)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.56
_cell_measurement_theta_min      2.68
_cell_volume                     1917.43(9)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61133
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.758
_diffrn_reflns_theta_max         66.758
_diffrn_reflns_theta_min         2.682
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+0.8871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5933
_reflns_number_total             6764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc09671a2.cif
_cod_data_source_block           2
_cod_database_code               7119508
_cambridge_user_name             'Raul Garcia-Rodriguez'
_cambridge_user_crsid            rg587
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             RG183
_cambridge_data_id               DW_B2_0041
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.878
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Al1 Al 0.98211(5) 0.23277(4) 0.51890(3) 0.02227(11) Uani 1 1 d . .
Al2 Al 1.05859(5) 0.80343(4) 0.04597(3) 0.02320(12) Uani 1 1 d . .
Li1 Li 0.8604(3) -0.0441(2) 0.47691(16) 0.0276(5) Uani 1 1 d . .
Li2 Li 1.0645(3) 0.9845(2) -0.05695(15) 0.0270(5) Uani 1 1 d . .
O1 O 0.99273(11) 0.10581(9) 0.55988(6) 0.0247(2) Uani 1 1 d . .
O2 O 1.10844(10) 0.96481(9) 0.05579(6) 0.0240(2) Uani 1 1 d . .
N1 N 1.22698(13) 0.18374(11) 0.48084(8) 0.0268(3) Uani 1 1 d . .
N2 N 0.75621(13) 0.03246(11) 0.39943(8) 0.0280(3) Uani 1 1 d . .
N3 N 1.02458(14) 0.81048(11) -0.12103(7) 0.0268(3) Uani 1 1 d . .
N4 N 0.81093(14) 0.86287(11) 0.07165(8) 0.0268(3) Uani 1 1 d . .
C1 C 0.95513(18) 0.36772(14) 0.59385(10) 0.0333(4) Uani 1 1 d . .
H1A H 1.0211 0.3836 0.6487 0.040 Uiso 1 1 calc R U
H1B H 0.9805 0.4421 0.5755 0.040 Uiso 1 1 calc R U
C2 C 0.80280(19) 0.34224(16) 0.59941(11) 0.0382(4) Uani 1 1 d . .
H2A H 0.7374 0.3315 0.5461 0.057 Uiso 1 1 calc R U
H2B H 0.7973 0.4108 0.6388 0.057 Uiso 1 1 calc R U
H2C H 0.7763 0.2681 0.6169 0.057 Uiso 1 1 calc R U
C3 C 1.19786(19) 0.75217(17) 0.11902(11) 0.0379(4) Uani 1 1 d . .
H3A H 1.1808 0.6642 0.0968 0.045 Uiso 1 1 calc R U
H3B H 1.2947 0.7958 0.1190 0.045 Uiso 1 1 calc R U
C4 C 1.1931(2) 0.7750(2) 0.20652(13) 0.0619(6) Uani 1 1 d . .
H4A H 1.2200 0.8626 0.2312 0.093 Uiso 1 1 calc R U
H4B H 1.2598 0.7414 0.2373 0.093 Uiso 1 1 calc R U
H4C H 1.0966 0.7356 0.2073 0.093 Uiso 1 1 calc R U
C10 C 0.9989(2) 0.11023(17) 0.64234(10) 0.0409(4) Uani 1 1 d . .
H10A H 1.0775 0.1811 0.6784 0.061 Uiso 1 1 calc R U
H10B H 1.0143 0.0361 0.6540 0.061 Uiso 1 1 calc R U
H10C H 0.9091 0.1165 0.6512 0.061 Uiso 1 1 calc R U
C11 C 1.16051(16) 0.27140(13) 0.48503(9) 0.0241(3) Uani 1 1 d . .
C12 C 1.21690(18) 0.37547(15) 0.46252(10) 0.0331(4) Uani 1 1 d . .
H12 H 1.1731 0.4376 0.4660 0.040 Uiso 1 1 calc R U
C13 C 1.33522(19) 0.39016(16) 0.43518(12) 0.0418(4) Uani 1 1 d . .
H13 H 1.3722 0.4614 0.4197 0.050 Uiso 1 1 calc R U
C14 C 1.39855(19) 0.30010(17) 0.43075(12) 0.0412(4) Uani 1 1 d . .
H14 H 1.4796 0.3078 0.4117 0.049 Uiso 1 1 calc R U
C15 C 1.34233(17) 0.19798(15) 0.45442(11) 0.0342(4) Uani 1 1 d . .
C16 C 1.4078(2) 0.09702(19) 0.45164(16) 0.0550(6) Uani 1 1 d . .
H16A H 1.4050 0.0661 0.4992 0.082 Uiso 1 1 calc R U
H16B H 1.5067 0.1280 0.4518 0.082 Uiso 1 1 calc R U
H16C H 1.3542 0.0312 0.4021 0.082 Uiso 1 1 calc R U
C20 C 1.23661(18) 1.04822(15) 0.11255(11) 0.0374(4) Uani 1 1 d . .
H20A H 1.2399 1.0400 0.1672 0.056 Uiso 1 1 calc R U
H20B H 1.2398 1.1313 0.1111 0.056 Uiso 1 1 calc R U
H20C H 1.3184 1.0307 0.0984 0.056 Uiso 1 1 calc R U
C21 C 0.81135(16) 0.15604(13) 0.41952(9) 0.0251(3) Uani 1 1 d . .
C22 C 0.74553(18) 0.21902(15) 0.37117(10) 0.0335(4) Uani 1 1 d . .
H22 H 0.7826 0.3050 0.3844 0.040 Uiso 1 1 calc R U
C23 C 0.62760(19) 0.15814(17) 0.30459(11) 0.0404(4) Uani 1 1 d . .
H23 H 0.5833 0.2016 0.2723 0.049 Uiso 1 1 calc R U
C24 C 0.57541(19) 0.03356(17) 0.28588(11) 0.0405(4) Uani 1 1 d . .
H24 H 0.4947 -0.0103 0.2402 0.049 Uiso 1 1 calc R U
C25 C 0.64168(18) -0.02717(15) 0.33428(10) 0.0353(4) Uani 1 1 d . .
C26 C 0.5886(2) -0.16334(18) 0.31707(14) 0.0595(6) Uani 1 1 d . .
H26A H 0.6667 -0.1963 0.3132 0.089 Uiso 1 1 calc R U
H26B H 0.5117 -0.1974 0.2657 0.089 Uiso 1 1 calc R U
H26C H 0.5528 -0.1849 0.3611 0.089 Uiso 1 1 calc R U
C31 C 1.02883(16) 0.73295(13) -0.07270(9) 0.0262(3) Uani 1 1 d . .
C32 C 1.01058(19) 0.61125(15) -0.10858(11) 0.0363(4) Uani 1 1 d . .
H32 H 1.0129 0.5564 -0.0758 0.044 Uiso 1 1 calc R U
C33 C 0.9892(2) 0.56941(15) -0.19094(11) 0.0419(4) Uani 1 1 d . .
H33 H 0.9778 0.4867 -0.2147 0.050 Uiso 1 1 calc R U
C34 C 0.98469(19) 0.64930(16) -0.23792(10) 0.0378(4) Uani 1 1 d . .
H34 H 0.9697 0.6225 -0.2947 0.045 Uiso 1 1 calc R U
C35 C 1.00222(18) 0.76950(15) -0.20145(9) 0.0314(4) Uani 1 1 d . .
C36 C 0.9969(2) 0.86006(17) -0.25029(11) 0.0459(5) Uani 1 1 d . .
H36A H 1.0326 0.9424 -0.2136 0.069 Uiso 1 1 calc R U
H36B H 0.8984 0.8441 -0.2827 0.069 Uiso 1 1 calc R U
H36C H 1.0561 0.8528 -0.2865 0.069 Uiso 1 1 calc R U
C41 C 0.87089(17) 0.77151(14) 0.07026(9) 0.0281(3) Uani 1 1 d . .
C42 C 0.7985(2) 0.66443(17) 0.08466(13) 0.0463(5) Uani 1 1 d . .
H42 H 0.8390 0.6003 0.0839 0.056 Uiso 1 1 calc R U
C43 C 0.6691(2) 0.6502(2) 0.09993(16) 0.0602(6) Uani 1 1 d . .
H43 H 0.6211 0.5772 0.1101 0.072 Uiso 1 1 calc R U
C44 C 0.6110(2) 0.74307(19) 0.10015(14) 0.0508(5) Uani 1 1 d . .
H44 H 0.5215 0.7350 0.1099 0.061 Uiso 1 1 calc R U
C45 C 0.68422(18) 0.84875(16) 0.08602(10) 0.0349(4) Uani 1 1 d . .
C46 C 0.6269(2) 0.95414(18) 0.08598(13) 0.0471(5) Uani 1 1 d . .
H46A H 0.6791 1.0189 0.1363 0.071 Uiso 1 1 calc R U
H46B H 0.5257 0.9274 0.0823 0.071 Uiso 1 1 calc R U
H46C H 0.6383 0.9848 0.0393 0.071 Uiso 1 1 calc R U
C1T C 0.6161(3) 0.2857(2) 0.11257(16) 0.0712(7) Uani 1 1 d . .
H1T1 H 0.5408 0.2075 0.0876 0.107 Uiso 1 1 calc R U
H1T2 H 0.7018 0.2728 0.1436 0.107 Uiso 1 1 calc R U
H1T3 H 0.6376 0.3231 0.0701 0.107 Uiso 1 1 calc R U
C2T C 0.5670(2) 0.36849(16) 0.16868(12) 0.0451(5) Uani 1 1 d . .
C3T C 0.6560(2) 0.43537(18) 0.24476(13) 0.0522(5) Uani 1 1 d . .
H3T H 0.7493 0.4299 0.2617 0.063 Uiso 1 1 calc R U
C4T C 0.6118(3) 0.5098(2) 0.29653(16) 0.0739(7) Uani 1 1 d . .
H4T H 0.6737 0.5551 0.3491 0.089 Uiso 1 1 calc R U
C5T C 0.4748(4) 0.5182(2) 0.2711(2) 0.0876(10) Uani 1 1 d . .
H5T H 0.4417 0.5688 0.3060 0.105 Uiso 1 1 calc R U
C6T C 0.3883(3) 0.4513(3) 0.1940(2) 0.0806(8) Uani 1 1 d . .
H6T H 0.2952 0.4569 0.1756 0.097 Uiso 1 1 calc R U
C7T C 0.4338(2) 0.3784(2) 0.14441(16) 0.0589(6) Uani 1 1 d . .
H7T H 0.3723 0.3331 0.0918 0.071 Uiso 1 1 calc R U
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'
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'
Li Li 0.0008 0.0003 '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 C1 113.81(6) . .
O1 Al1 C11 102.31(6) . .
C1 Al1 C11 116.59(7) . .
O1 Al1 C21 102.31(6) . .
C1 Al1 C21 111.02(7) . .
C11 Al1 C21 109.58(6) . .
O1 Al1 Li1 38.71(6) . 2_756
C1 Al1 Li1 139.85(7) . 2_756
C11 Al1 Li1 64.94(6) . 2_756
C21 Al1 Li1 104.81(7) . 2_756
O1 Al1 Li1 38.23(6) . .
C1 Al1 Li1 133.44(7) . .
C11 Al1 Li1 107.34(6) . .
C21 Al1 Li1 64.78(7) . .
Li1 Al1 Li1 50.90(9) 2_756 .
O2 Al2 C3 114.62(7) . .
O2 Al2 C31 102.37(6) . .
C3 Al2 C31 113.96(7) . .
O2 Al2 C41 102.17(6) . .
C3 Al2 C41 112.24(7) . .
C31 Al2 C41 110.47(7) . .
O2 Al2 Li2 38.76(6) . .
C3 Al2 Li2 137.58(7) . .
C31 Al2 Li2 64.56(6) . .
C41 Al2 Li2 106.82(7) . .
O2 Al2 Li2 38.58(6) . 2_775
C3 Al2 Li2 136.94(8) . 2_775
C31 Al2 Li2 106.18(6) . 2_775
C41 Al2 Li2 64.74(7) . 2_775
Li2 Al2 Li2 51.37(8) . 2_775
O1 Li1 O1 97.46(12) . 2_756
O1 Li1 N2 99.21(11) . .
O1 Li1 N2 114.26(13) 2_756 .
O1 Li1 N1 116.40(14) . 2_756
O1 Li1 N1 99.16(11) 2_756 2_756
N2 Li1 N1 127.09(14) . 2_756
O1 Li1 Li1 48.95(9) . 2_756
O1 Li1 Li1 48.51(9) 2_756 2_756
N2 Li1 Li1 115.68(16) . 2_756
N1 Li1 Li1 117.19(16) 2_756 2_756
O1 Li1 Al1 105.24(10) . 2_756
O1 Li1 Al1 34.34(5) 2_756 2_756
N2 Li1 Al1 141.76(12) . 2_756
N1 Li1 Al1 65.62(7) 2_756 2_756
Li1 Li1 Al1 64.57(10) 2_756 2_756
O1 Li1 Al1 34.20(5) . .
O1 Li1 Al1 104.84(10) 2_756 .
N2 Li1 Al1 65.62(7) . .
N1 Li1 Al1 143.65(12) 2_756 .
Li1 Li1 Al1 64.53(10) 2_756 .
Al1 Li1 Al1 129.10(9) 2_756 .
O2 Li2 O2 96.88(11) 2_775 .
O2 Li2 N4 99.04(11) 2_775 2_775
O2 Li2 N4 115.87(13) . 2_775
O2 Li2 N3 114.96(13) 2_775 .
O2 Li2 N3 99.54(11) . .
N4 Li2 N3 127.14(14) 2_775 .
O2 Li2 Li2 48.50(9) 2_775 2_775
O2 Li2 Li2 48.37(8) . 2_775
N4 Li2 Li2 116.57(15) 2_775 2_775
N3 Li2 Li2 116.28(16) . 2_775
O2 Li2 Al2 104.60(10) 2_775 .
O2 Li2 Al2 34.37(5) . .
N4 Li2 Al2 143.38(12) 2_775 .
N3 Li2 Al2 65.81(7) . .
Li2 Li2 Al2 64.35(9) 2_775 .
O2 Li2 Al2 34.30(5) 2_775 2_775
O2 Li2 Al2 104.43(10) . 2_775
N4 Li2 Al2 65.51(7) 2_775 2_775
N3 Li2 Al2 142.49(12) . 2_775
Li2 Li2 Al2 64.28(9) 2_775 2_775
Al2 Li2 Al2 128.63(8) . 2_775
C10 O1 Al1 122.18(10) . .
C10 O1 Li1 116.21(13) . .
Al1 O1 Li1 107.56(9) . .
C10 O1 Li1 114.25(12) . 2_756
Al1 O1 Li1 106.94(9) . 2_756
Li1 O1 Li1 82.54(12) . 2_756
C20 O2 Al2 122.44(10) . .
C20 O2 Li2 114.10(12) . 2_775
Al2 O2 Li2 107.12(9) . 2_775
C20 O2 Li2 116.12(12) . .
Al2 O2 Li2 106.87(8) . .
Li2 O2 Li2 83.12(11) 2_775 .
C15 N1 C11 120.39(13) . .
C15 N1 Li1 126.33(13) . 2_756
C11 N1 Li1 113.20(12) . 2_756
C25 N2 C21 120.53(13) . .
C25 N2 Li1 125.95(13) . .
C21 N2 Li1 113.51(12) . .
C35 N3 C31 120.38(13) . .
C35 N3 Li2 126.93(13) . .
C31 N3 Li2 112.62(12) . .
C45 N4 C41 120.31(13) . .
C45 N4 Li2 126.17(13) . 2_775
C41 N4 Li2 113.42(12) . 2_775
C2 C1 Al1 113.46(11) . .
C2 C1 H1A 108.9 . .
Al1 C1 H1A 108.9 . .
C2 C1 H1B 108.9 . .
Al1 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 Al2 114.81(13) . .
C4 C3 H3A 108.6 . .
Al2 C3 H3A 108.6 . .
C4 C3 H3B 108.6 . .
Al2 C3 H3B 108.6 . .
H3A C3 H3B 107.5 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O1 C10 H10A 109.5 . .
O1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1 C11 C12 118.34(14) . .
N1 C11 Al1 115.89(10) . .
C12 C11 Al1 125.71(11) . .
C13 C12 C11 121.36(15) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C14 C13 C12 118.96(15) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C13 C14 C15 118.94(16) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
N1 C15 C14 121.99(15) . .
N1 C15 C16 116.64(15) . .
C14 C15 C16 121.37(16) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O2 C20 H20A 109.5 . .
O2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N2 C21 C22 118.46(14) . .
N2 C21 Al1 116.09(10) . .
C22 C21 Al1 125.45(12) . .
C23 C22 C21 121.13(16) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C24 C23 C22 118.84(16) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C23 C24 C25 119.27(16) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
N2 C25 C24 121.77(16) . .
N2 C25 C26 116.63(15) . .
C24 C25 C26 121.60(16) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N3 C31 C32 118.57(14) . .
N3 C31 Al2 116.88(10) . .
C32 C31 Al2 124.55(12) . .
C33 C32 C31 121.10(16) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C34 C33 C32 118.97(15) . .
C34 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
C33 C34 C35 119.19(15) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
N3 C35 C34 121.79(15) . .
N3 C35 C36 117.00(14) . .
C34 C35 C36 121.21(15) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N4 C41 C42 118.53(15) . .
N4 C41 Al2 116.18(11) . .
C42 C41 Al2 125.28(12) . .
C43 C42 C41 121.21(17) . .
C43 C42 H42 119.4 . .
C41 C42 H42 119.4 . .
C44 C43 C42 118.88(17) . .
C44 C43 H43 120.6 . .
C42 C43 H43 120.6 . .
C43 C44 C45 119.21(17) . .
C43 C44 H44 120.4 . .
C45 C44 H44 120.4 . .
N4 C45 C44 121.84(16) . .
N4 C45 C46 116.33(15) . .
C44 C45 C46 121.84(16) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C2T C1T H1T1 109.5 . .
C2T C1T H1T2 109.5 . .
H1T1 C1T H1T2 109.5 . .
C2T C1T H1T3 109.5 . .
H1T1 C1T H1T3 109.5 . .
H1T2 C1T H1T3 109.5 . .
C7T C2T C3T 119.1(2) . .
C7T C2T C1T 120.3(2) . .
C3T C2T C1T 120.5(2) . .
C4T C3T C2T 121.0(2) . .
C4T C3T H3T 119.5 . .
C2T C3T H3T 119.5 . .
C3T C4T C5T 119.2(3) . .
C3T C4T H4T 120.4 . .
C5T C4T H4T 120.4 . .
C6T C5T C4T 118.6(3) . .
C6T C5T H5T 120.7 . .
C4T C5T H5T 120.7 . .
C7T C6T C5T 121.0(3) . .
C7T C6T H6T 119.5 . .
C5T C6T H6T 119.5 . .
C6T C7T C2T 121.0(2) . .
C6T C7T H7T 119.5 . .
C2T C7T H7T 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.8043(10) .
Al1 C1 1.9802(16) .
Al1 C11 2.0133(16) .
Al1 C21 2.0163(16) .
Al1 Li1 3.059(2) 2_756
Al1 Li1 3.060(3) .
Al2 O2 1.8071(10) .
Al2 C3 1.9802(17) .
Al2 C31 2.0105(16) .
Al2 C41 2.0136(16) .
Al2 Li2 3.063(2) .
Al2 Li2 3.065(2) 2_775
Li1 O1 1.986(3) .
Li1 O1 2.000(3) 2_756
Li1 N2 2.026(3) .
Li1 N1 2.029(3) 2_756
Li1 Li1 2.630(5) 2_756
Li1 Al1 3.059(2) 2_756
Li2 O2 2.000(3) 2_775
Li2 O2 2.004(3) .
Li2 N4 2.027(3) 2_775
Li2 N3 2.030(3) .
Li2 Li2 2.656(5) 2_775
Li2 Al2 3.065(2) 2_775
O1 C10 1.4282(18) .
O1 Li1 2.000(3) 2_756
O2 C20 1.4236(18) .
O2 Li2 2.000(3) 2_775
N1 C15 1.345(2) .
N1 C11 1.3725(19) .
N1 Li1 2.029(3) 2_756
N2 C25 1.347(2) .
N2 C21 1.3650(19) .
N3 C35 1.347(2) .
N3 C31 1.3696(19) .
N4 C45 1.347(2) .
N4 C41 1.367(2) .
N4 Li2 2.027(3) 2_775
C1 C2 1.533(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.525(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.393(2) .
C12 C13 1.382(2) .
C12 H12 0.9500 .
C13 C14 1.376(3) .
C13 H13 0.9500 .
C14 C15 1.385(2) .
C14 H14 0.9500 .
C15 C16 1.504(2) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.401(2) .
C22 C23 1.381(2) .
C22 H22 0.9500 .
C23 C24 1.375(3) .
C23 H23 0.9500 .
C24 C25 1.383(2) .
C24 H24 0.9500 .
C25 C26 1.505(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C31 C32 1.398(2) .
C32 C33 1.382(2) .
C32 H32 0.9500 .
C33 C34 1.375(3) .
C33 H33 0.9500 .
C34 C35 1.386(2) .
C34 H34 0.9500 .
C35 C36 1.503(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C41 C42 1.397(2) .
C42 C43 1.380(3) .
C42 H42 0.9500 .
C43 C44 1.372(3) .
C43 H43 0.9500 .
C44 C45 1.384(3) .
C44 H44 0.9500 .
C45 C46 1.503(2) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C1T C2T 1.509(3) .
C1T H1T1 0.9800 .
C1T H1T2 0.9800 .
C1T H1T3 0.9800 .
C2T C7T 1.366(3) .
C2T C3T 1.376(3) .
C3T C4T 1.371(3) .
C3T H3T 0.9500 .
C4T C5T 1.398(4) .
C4T H4T 0.9500 .
C5T C6T 1.383(4) .
C5T H5T 0.9500 .
C6T C7T 1.347(4) .
C6T H6T 0.9500 .
C7T H7T 0.9500 .
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_1
_geom_torsion_site_symmetry_4
C1 Al1 O1 C10 -7.41(14) . .
C11 Al1 O1 C10 119.25(13) . .
C21 Al1 O1 C10 -127.25(13) . .
Li1 Al1 O1 C10 134.34(16) 2_756 .
Li1 Al1 O1 C10 -138.29(16) . .
C1 Al1 O1 Li1 130.88(10) . .
C11 Al1 O1 Li1 -102.47(10) . .
C21 Al1 O1 Li1 11.03(10) . .
Li1 Al1 O1 Li1 -87.37(12) 2_756 .
C1 Al1 O1 Li1 -141.75(10) . 2_756
C11 Al1 O1 Li1 -15.10(10) . 2_756
C21 Al1 O1 Li1 98.40(10) . 2_756
Li1 Al1 O1 Li1 87.37(12) . 2_756
C3 Al2 O2 C20 -0.98(14) . .
C31 Al2 O2 C20 -124.89(12) . .
C41 Al2 O2 C20 120.68(12) . .
Li2 Al2 O2 C20 -137.55(15) . .
Li2 Al2 O2 C20 134.60(15) 2_775 .
C3 Al2 O2 Li2 -135.58(10) . 2_775
C31 Al2 O2 Li2 100.50(10) . 2_775
C41 Al2 O2 Li2 -13.93(10) . 2_775
Li2 Al2 O2 Li2 87.85(12) . 2_775
C3 Al2 O2 Li2 136.57(10) . .
C31 Al2 O2 Li2 12.65(10) . .
C41 Al2 O2 Li2 -101.78(10) . .
Li2 Al2 O2 Li2 -87.85(12) 2_775 .
C15 N1 C11 C12 -1.0(2) . .
Li1 N1 C11 C12 175.99(14) 2_756 .
C15 N1 C11 Al1 176.25(12) . .
Li1 N1 C11 Al1 -6.78(16) 2_756 .
N1 C11 C12 C13 1.1(2) . .
Al1 C11 C12 C13 -175.79(13) . .
C11 C12 C13 C14 -0.4(3) . .
C12 C13 C14 C15 -0.5(3) . .
C11 N1 C15 C14 0.1(3) . .
Li1 N1 C15 C14 -176.44(17) 2_756 .
C11 N1 C15 C16 -179.80(16) . .
Li1 N1 C15 C16 3.7(3) 2_756 .
C13 C14 C15 N1 0.7(3) . .
C13 C14 C15 C16 -179.44(19) . .
C25 N2 C21 C22 0.4(2) . .
Li1 N2 C21 C22 -178.53(13) . .
C25 N2 C21 Al1 179.68(12) . .
Li1 N2 C21 Al1 0.75(16) . .
N2 C21 C22 C23 0.0(2) . .
Al1 C21 C22 C23 -179.24(13) . .
C21 C22 C23 C24 -0.3(3) . .
C22 C23 C24 C25 0.3(3) . .
C21 N2 C25 C24 -0.4(2) . .
Li1 N2 C25 C24 178.39(16) . .
C21 N2 C25 C26 -179.95(17) . .
Li1 N2 C25 C26 -1.2(2) . .
C23 C24 C25 N2 0.0(3) . .
C23 C24 C25 C26 179.55(19) . .
C35 N3 C31 C32 0.5(2) . .
Li2 N3 C31 C32 -176.70(14) . .
C35 N3 C31 Al2 -178.69(11) . .
Li2 N3 C31 Al2 4.13(16) . .
N3 C31 C32 C33 0.2(3) . .
Al2 C31 C32 C33 179.33(14) . .
C31 C32 C33 C34 -0.6(3) . .
C32 C33 C34 C35 0.2(3) . .
C31 N3 C35 C34 -0.8(2) . .
Li2 N3 C35 C34 175.90(16) . .
C31 N3 C35 C36 179.09(15) . .
Li2 N3 C35 C36 -4.2(2) . .
C33 C34 C35 N3 0.5(3) . .
C33 C34 C35 C36 -179.45(17) . .
C45 N4 C41 C42 -0.5(2) . .
Li2 N4 C41 C42 176.22(15) 2_775 .
C45 N4 C41 Al2 178.86(12) . .
Li2 N4 C41 Al2 -4.40(16) 2_775 .
N4 C41 C42 C43 0.1(3) . .
Al2 C41 C42 C43 -179.23(17) . .
C41 C42 C43 C44 0.5(4) . .
C42 C43 C44 C45 -0.7(4) . .
C41 N4 C45 C44 0.3(3) . .
Li2 N4 C45 C44 -175.96(17) 2_775 .
C41 N4 C45 C46 -179.76(15) . .
Li2 N4 C45 C46 4.0(2) 2_775 .
C43 C44 C45 N4 0.3(3) . .
C43 C44 C45 C46 -179.6(2) . .
C7T C2T C3T C4T 1.0(3) . .
C1T C2T C3T C4T -179.2(2) . .
C2T C3T C4T C5T -0.5(3) . .
C3T C4T C5T C6T -0.3(4) . .
C4T C5T C6T C7T 0.7(4) . .
C5T C6T C7T C2T -0.2(4) . .
C3T C2T C7T C6T -0.6(3) . .
C1T C2T C7T C6T 179.6(2) . .
