#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:21:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179373 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/70/4327059.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_4327059
loop_
_publ_author_name
'Robert E. Mulvey'
'David R. Armstrong'
'Ben Conway'
'Elaine Crosbie'
'Alan R. Kennedy'
'Stuart D. Robertson'
_publ_section_title
;
 Structurally Powered Synergic 2,2,6,6-Tetramethylpiperidine Bimetallics:
 New Reflections through Lithium-Mediated Ortho Aluminations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12241
_journal_page_last               12251
_journal_paper_doi               10.1021/ic200562h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C37 H69 Al Li N2 O2'
_chemical_formula_sum            'C37 H69 Al Li N2 O2'
_chemical_formula_weight         607.86
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.101(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4941(2)
_cell_length_b                   19.1867(3)
_cell_length_c                   17.9794(4)
_cell_measurement_reflns_used    15474
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.9418
_cell_measurement_theta_min      2.8394
_cell_volume                     3809.53(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31771
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         10910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0409
_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)+(0.0582P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                7939
_reflns_number_total             10910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200562h_si_001_4.cif
_cod_data_source_block           srbc1001
_cod_original_cell_volume        3809.53(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Li1 Li 0.35757(17) 0.61072(10) 0.16996(11) 0.0232(4) Uani 1 1 d .
O1 O 0.47922(7) 0.54121(4) 0.16774(5) 0.02855(19) Uani 1 1 d .
C1 C 0.51211(12) 0.53005(7) 0.09682(7) 0.0358(3) Uani 1 1 d .
H1A H 0.4503 0.5499 0.0521 0.043 Uiso 1 1 calc R
H1B H 0.5210 0.4797 0.0877 0.043 Uiso 1 1 calc R
C2 C 0.63182(13) 0.56752(9) 0.10934(8) 0.0462(4) Uani 1 1 d .
H2A H 0.6804 0.5468 0.0774 0.055 Uiso 1 1 calc R
H2B H 0.6193 0.6176 0.0966 0.055 Uiso 1 1 calc R
C3 C 0.69263(12) 0.55719(8) 0.19446(9) 0.0445(4) Uani 1 1 d .
H3A H 0.7427 0.5982 0.2165 0.053 Uiso 1 1 calc R
H3B H 0.7447 0.5152 0.2031 0.053 Uiso 1 1 calc R
C4 C 0.58906(12) 0.54849(8) 0.23022(8) 0.0405(3) Uani 1 1 d .
H4A H 0.6020 0.5066 0.2637 0.049 Uiso 1 1 calc R
H4B H 0.5834 0.5897 0.2622 0.049 Uiso 1 1 calc R
N1 N 0.19267(7) 0.60646(4) 0.19462(4) 0.01469(17) Uani 1 1 d .
C10 C 0.14591(9) 0.53294(5) 0.17799(6) 0.0179(2) Uani 1 1 d .
C11 C 0.21811(11) 0.48133(6) 0.23916(6) 0.0241(2) Uani 1 1 d .
H11A H 0.1844 0.4339 0.2266 0.029 Uiso 1 1 calc R
H11B H 0.3034 0.4806 0.2374 0.029 Uiso 1 1 calc R
C12 C 0.21397(12) 0.50066(6) 0.31997(7) 0.0303(3) Uani 1 1 d .
H12A H 0.2614 0.4669 0.3581 0.036 Uiso 1 1 calc R
H12B H 0.1293 0.5003 0.3231 0.036 Uiso 1 1 calc R
C13 C 0.26755(12) 0.57297(6) 0.33679(6) 0.0291(3) Uani 1 1 d .
H13A H 0.3547 0.5705 0.3395 0.035 Uiso 1 1 calc R
H13B H 0.2614 0.5876 0.3884 0.035 Uiso 1 1 calc R
C14 C 0.20783(10) 0.62950(6) 0.27725(6) 0.0200(2) Uani 1 1 d .
C15 C 0.16358(11) 0.50961(6) 0.10042(6) 0.0237(2) Uani 1 1 d .
H15A H 0.2488 0.5152 0.1016 0.036 Uiso 1 1 calc R
H15B H 0.1129 0.5382 0.0587 0.036 Uiso 1 1 calc R
H15C H 0.1403 0.4605 0.0914 0.036 Uiso 1 1 calc R
C16 C 0.01019(10) 0.52242(6) 0.17149(7) 0.0267(3) Uani 1 1 d .
H16A H -0.0045 0.5322 0.2216 0.040 Uiso 1 1 calc R
H16B H -0.0128 0.4742 0.1564 0.040 Uiso 1 1 calc R
H16C H -0.0382 0.5542 0.1324 0.040 Uiso 1 1 calc R
C17 C 0.08828(11) 0.65349(6) 0.29210(7) 0.0283(3) Uani 1 1 d .
H17A H 0.0458 0.6851 0.2506 0.042 Uiso 1 1 calc R
H17B H 0.1058 0.6778 0.3419 0.042 Uiso 1 1 calc R
H17C H 0.0372 0.6128 0.2932 0.042 Uiso 1 1 calc R
C18 C 0.29688(11) 0.69076(6) 0.29635(6) 0.0233(2) Uani 1 1 d .
H18A H 0.2677 0.7285 0.2592 0.035 Uiso 1 1 calc R
H18B H 0.3767 0.6753 0.2933 0.035 Uiso 1 1 calc R
H18C H 0.3031 0.7075 0.3488 0.035 Uiso 1 1 calc R
Al1 Al 0.13256(3) 0.676194(16) 0.111252(16) 0.01345(7) Uani 1 1 d .
C20 C -0.04082(9) 0.65996(6) 0.04905(6) 0.0188(2) Uani 1 1 d .
C21 C -0.10845(10) 0.71462(6) -0.01054(6) 0.0216(2) Uani 1 1 d .
H21A H -0.0954 0.7613 0.0153 0.026 Uiso 1 1 calc R
C22 C -0.24502(11) 0.70030(7) -0.03512(8) 0.0351(3) Uani 1 1 d .
H22A H -0.2861 0.7358 -0.0724 0.053 Uiso 1 1 calc R
H22B H -0.2759 0.7018 0.0105 0.053 Uiso 1 1 calc R
H22C H -0.2603 0.6541 -0.0592 0.053 Uiso 1 1 calc R
C23 C -0.06231(12) 0.71863(7) -0.08189(7) 0.0316(3) Uani 1 1 d .
H23A H -0.1090 0.7536 -0.1177 0.047 Uiso 1 1 calc R
H23B H -0.0716 0.6731 -0.1075 0.047 Uiso 1 1 calc R
H23C H 0.0234 0.7318 -0.0665 0.047 Uiso 1 1 calc R
C30 C 0.15151(9) 0.77875(5) 0.13589(6) 0.0162(2) Uani 1 1 d .
C31 C 0.09475(10) 0.82192(5) 0.18907(6) 0.0189(2) Uani 1 1 d .
H31A H 0.1228 0.8017 0.2423 0.023 Uiso 1 1 calc R
C32 C -0.04324(11) 0.82011(7) 0.16411(8) 0.0319(3) Uani 1 1 d .
H32A H -0.0742 0.8433 0.2033 0.048 Uiso 1 1 calc R
H32B H -0.0709 0.7716 0.1585 0.048 Uiso 1 1 calc R
H32C H -0.0734 0.8443 0.1144 0.048 Uiso 1 1 calc R
C33 C 0.13632(11) 0.89771(6) 0.19367(6) 0.0233(2) Uani 1 1 d .
H33A H 0.0952 0.9243 0.2255 0.035 Uiso 1 1 calc R
H33B H 0.1164 0.9176 0.1415 0.035 Uiso 1 1 calc R
H33C H 0.2241 0.8999 0.2170 0.035 Uiso 1 1 calc R
C41 C 0.24399(9) 0.66457(5) 0.03802(5) 0.01459(19) Uani 1 1 d .
C42 C 0.19436(10) 0.62731(6) -0.03096(6) 0.0186(2) Uani 1 1 d .
H41A H 0.1186 0.6048 -0.0372 0.022 Uiso 1 1 calc R
C43 C 0.24925(10) 0.62134(6) -0.09053(6) 0.0219(2) Uani 1 1 d .
H42A H 0.2110 0.5956 -0.1358 0.026 Uiso 1 1 calc R
C44 C 0.35974(11) 0.65307(6) -0.08359(6) 0.0224(2) Uani 1 1 d .
H43A H 0.3988 0.6485 -0.1235 0.027 Uiso 1 1 calc R
C45 C 0.41252(10) 0.69139(5) -0.01808(6) 0.0193(2) Uani 1 1 d .
H44A H 0.4879 0.7139 -0.0131 0.023 Uiso 1 1 calc R
C40 C 0.35579(9) 0.69747(5) 0.04136(5) 0.01470(19) Uani 1 1 d .
C46 C 0.42738(9) 0.73115(5) 0.11517(6) 0.0155(2) Uani 1 1 d .
O2 O 0.44444(6) 0.69603(4) 0.17580(4) 0.01909(16) Uani 1 1 d .
N2 N 0.47817(8) 0.79427(5) 0.11558(5) 0.01703(18) Uani 1 1 d .
C47 C 0.44140(10) 0.84371(6) 0.04996(6) 0.0197(2) Uani 1 1 d .
H47A H 0.3762 0.8207 0.0086 0.024 Uiso 1 1 calc R
C48 C 0.38822(12) 0.91021(6) 0.07347(7) 0.0272(3) Uani 1 1 d .
H48A H 0.3205 0.8983 0.0943 0.041 Uiso 1 1 calc R
H48B H 0.3592 0.9404 0.0281 0.041 Uiso 1 1 calc R
H48C H 0.4507 0.9347 0.1131 0.041 Uiso 1 1 calc R
C49 C 0.54556(11) 0.86022(6) 0.01559(7) 0.0272(3) Uani 1 1 d .
H49A H 0.5770 0.8168 -0.0001 0.041 Uiso 1 1 calc R
H49B H 0.6102 0.8840 0.0544 0.041 Uiso 1 1 calc R
H49C H 0.5164 0.8905 -0.0297 0.041 Uiso 1 1 calc R
C50 C 0.56901(10) 0.81938(6) 0.18684(6) 0.0222(2) Uani 1 1 d .
H50A H 0.6003 0.8648 0.1730 0.027 Uiso 1 1 calc R
C51 C 0.51368(11) 0.83470(7) 0.25305(6) 0.0277(3) Uani 1 1 d .
H51A H 0.4422 0.8644 0.2342 0.042 Uiso 1 1 calc R
H51B H 0.5734 0.8587 0.2948 0.042 Uiso 1 1 calc R
H51C H 0.4900 0.7908 0.2727 0.042 Uiso 1 1 calc R
C52 C 0.67739(10) 0.77090(8) 0.21105(7) 0.0335(3) Uani 1 1 d .
H52A H 0.7068 0.7604 0.1661 0.050 Uiso 1 1 calc R
H52B H 0.6534 0.7276 0.2316 0.050 Uiso 1 1 calc R
H52C H 0.7419 0.7935 0.2511 0.050 Uiso 1 1 calc R
C60 C 0.22097(13) 1.10053(8) 0.07984(9) 0.0459(4) Uani 1 1 d .
H60A H 0.2372 1.1353 0.1213 0.069 Uiso 1 1 calc R
H60B H 0.2273 1.1224 0.0319 0.069 Uiso 1 1 calc R
H60C H 0.2802 1.0627 0.0942 0.069 Uiso 1 1 calc R
C61 C 0.09428(13) 1.07136(7) 0.06768(8) 0.0377(3) Uani 1 1 d .
H61A H 0.0870 1.0521 0.1173 0.045 Uiso 1 1 calc R
H61B H 0.0349 1.1097 0.0523 0.045 Uiso 1 1 calc R
C62 C 0.06353(11) 1.01495(7) 0.00671(7) 0.0316(3) Uani 1 1 d .
H62A H 0.1230 0.9767 0.0223 0.038 Uiso 1 1 calc R
H62B H 0.0715 1.0343 -0.0427 0.038 Uiso 1 1 calc R
H30A H 0.2392(11) 0.7898(6) 0.1515(6) 0.020(3) Uiso 1 1 d .
H20A H -0.0552(11) 0.6141(7) 0.0231(7) 0.027(3) Uiso 1 1 d .
H30B H 0.1210(11) 0.7995(7) 0.0835(7) 0.023(3) Uiso 1 1 d .
H20B H -0.0875(11) 0.6565(7) 0.0883(7) 0.030(3) 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
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'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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 Li1 O1 102.83(9) . .
O2 Li1 N1 121.37(10) . .
O1 Li1 N1 133.39(11) . .
O2 Li1 C41 80.25(7) . .
O1 Li1 C41 116.05(9) . .
N1 Li1 C41 87.29(7) . .
O2 Li1 C46 24.06(4) . .
O1 Li1 C46 106.85(8) . .
N1 Li1 C46 119.49(9) . .
C41 Li1 C46 56.80(5) . .
O2 Li1 Al1 92.89(7) . .
O1 Li1 Al1 153.44(10) . .
N1 Li1 Al1 45.00(4) . .
C41 Li1 Al1 45.36(4) . .
C46 Li1 Al1 79.45(5) . .
C1 O1 C4 108.35(10) . .
C1 O1 Li1 119.15(9) . .
C4 O1 Li1 113.37(9) . .
O1 C1 C2 104.38(11) . .
O1 C1 H1A 110.9 . .
C2 C1 H1A 110.9 . .
O1 C1 H1B 110.9 . .
C2 C1 H1B 110.9 . .
H1A C1 H1B 108.9 . .
C3 C2 C1 103.59(11) . .
C3 C2 H2A 111.0 . .
C1 C2 H2A 111.0 . .
C3 C2 H2B 111.0 . .
C1 C2 H2B 111.0 . .
H2A C2 H2B 109.0 . .
C2 C3 C4 104.36(11) . .
C2 C3 H3A 110.9 . .
C4 C3 H3A 110.9 . .
C2 C3 H3B 110.9 . .
C4 C3 H3B 110.9 . .
H3A C3 H3B 108.9 . .
O1 C4 C3 107.54(11) . .
O1 C4 H4A 110.2 . .
C3 C4 H4A 110.2 . .
O1 C4 H4B 110.2 . .
C3 C4 H4B 110.2 . .
H4A C4 H4B 108.5 . .
C10 N1 C14 113.90(8) . .
C10 N1 Al1 116.75(6) . .
C14 N1 Al1 117.76(6) . .
C10 N1 Li1 106.98(8) . .
C14 N1 Li1 109.68(8) . .
Al1 N1 Li1 87.66(6) . .
N1 C10 C15 108.88(8) . .
N1 C10 C11 111.57(8) . .
C15 C10 C11 106.33(9) . .
N1 C10 C16 115.69(9) . .
C15 C10 C16 106.22(9) . .
C11 C10 C16 107.63(9) . .
C12 C11 C10 111.96(9) . .
C12 C11 H11A 109.2 . .
C10 C11 H11A 109.2 . .
C12 C11 H11B 109.2 . .
C10 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
C11 C12 C13 107.28(9) . .
C11 C12 H12A 110.3 . .
C13 C12 H12A 110.3 . .
C11 C12 H12B 110.3 . .
C13 C12 H12B 110.3 . .
H12A C12 H12B 108.5 . .
C12 C13 C14 115.28(10) . .
C12 C13 H13A 108.5 . .
C14 C13 H13A 108.5 . .
C12 C13 H13B 108.5 . .
C14 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
N1 C14 C18 109.38(8) . .
N1 C14 C17 113.08(9) . .
C18 C14 C17 107.70(9) . .
N1 C14 C13 112.54(9) . .
C18 C14 C13 104.02(9) . .
C17 C14 C13 109.63(9) . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16A 109.5 . .
C10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 Al1 C30 119.89(4) . .
N1 Al1 C20 113.42(4) . .
C30 Al1 C20 107.58(5) . .
N1 Al1 C41 104.97(4) . .
C30 Al1 C41 101.25(4) . .
C20 Al1 C41 108.53(4) . .
N1 Al1 Li1 47.34(4) . .
C30 Al1 Li1 108.81(5) . .
C20 Al1 Li1 143.53(5) . .
C41 Al1 Li1 61.74(5) . .
C21 C20 Al1 120.54(7) . .
C21 C20 H20A 106.9(7) . .
Al1 C20 H20A 114.1(7) . .
C21 C20 H20B 105.6(7) . .
Al1 C20 H20B 105.0(7) . .
H20A C20 H20B 102.8(10) . .
C23 C21 C22 109.56(10) . .
C23 C21 C20 113.15(9) . .
C22 C21 C20 110.86(9) . .
C23 C21 H21A 107.7 . .
C22 C21 H21A 107.7 . .
C20 C21 H21A 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C31 C30 Al1 128.54(7) . .
C31 C30 H30A 106.4(7) . .
Al1 C30 H30A 108.1(7) . .
C31 C30 H30B 105.9(7) . .
Al1 C30 H30B 101.3(7) . .
H30A C30 H30B 104.2(9) . .
C32 C31 C33 108.80(9) . .
C32 C31 C30 112.97(9) . .
C33 C31 C30 111.48(9) . .
C32 C31 H31A 107.8 . .
C33 C31 H31A 107.8 . .
C30 C31 H31A 107.8 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C42 C41 C40 113.86(9) . .
C42 C41 Al1 116.11(7) . .
C40 C41 Al1 129.27(7) . .
C42 C41 Li1 125.71(8) . .
C40 C41 Li1 85.30(7) . .
Al1 C41 Li1 72.90(5) . .
C43 C42 C41 124.11(10) . .
C43 C42 H41A 117.9 . .
C41 C42 H41A 117.9 . .
C44 C43 C42 119.73(10) . .
C44 C43 H42A 120.1 . .
C42 C43 H42A 120.1 . .
C45 C44 C43 119.19(9) . .
C45 C44 H43A 120.4 . .
C43 C44 H43A 120.4 . .
C44 C45 C40 120.53(10) . .
C44 C45 H44A 119.7 . .
C40 C45 H44A 119.7 . .
C45 C40 C41 122.55(9) . .
C45 C40 C46 116.93(9) . .
C41 C40 C46 119.84(8) . .
O2 C46 N2 121.22(9) . .
O2 C46 C40 117.01(9) . .
N2 C46 C40 121.61(9) . .
N2 C46 Li1 159.31(8) . .
C40 C46 Li1 79.03(7) . .
C46 O2 Li1 117.52(9) . .
C46 N2 C47 123.05(8) . .
C46 N2 C50 119.73(8) . .
C47 N2 C50 117.05(8) . .
N2 C47 C48 111.29(8) . .
N2 C47 C49 111.91(9) . .
C48 C47 C49 111.02(9) . .
N2 C47 H47A 107.5 . .
C48 C47 H47A 107.5 . .
C49 C47 H47A 107.5 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N2 C50 C52 111.83(9) . .
N2 C50 C51 112.87(9) . .
C52 C50 C51 112.38(10) . .
N2 C50 H50A 106.4 . .
C52 C50 H50A 106.4 . .
C51 C50 H50A 106.4 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C61 C60 H60A 109.5 . .
C61 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C61 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 C60 112.99(11) . .
C62 C61 H61A 109.0 . .
C60 C61 H61A 109.0 . .
C62 C61 H61B 109.0 . .
C60 C61 H61B 109.0 . .
H61A C61 H61B 107.8 . .
C61 C62 C62 113.90(13) . 3_575
C61 C62 H62A 108.8 . .
C62 C62 H62A 108.8 3_575 .
C61 C62 H62B 108.8 . .
C62 C62 H62B 108.8 3_575 .
H62A C62 H62B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O2 1.905(2) .
Li1 O1 1.941(2) .
Li1 N1 2.064(2) .
Li1 C41 2.585(2) .
Li1 C46 2.719(2) .
Li1 Al1 2.8049(19) .
O1 C1 1.4429(14) .
O1 C4 1.4453(15) .
C1 C2 1.513(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.509(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.5110(19) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N1 C10 1.5098(13) .
N1 C14 1.5130(12) .
N1 Al1 1.9848(9) .
C10 C15 1.5310(14) .
C10 C11 1.5403(15) .
C10 C16 1.5449(15) .
C11 C12 1.5128(16) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.5140(17) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.5448(15) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C18 1.5335(15) .
C14 C17 1.5411(16) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
Al1 C30 2.0154(11) .
Al1 C20 2.0206(11) .
Al1 C41 2.0879(10) .
C20 C21 1.5460(15) .
C20 H20A 0.989(13) .
C20 H20B 1.000(13) .
C21 C23 1.5200(16) .
C21 C22 1.5330(15) .
C21 H21A 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C30 C31 1.5401(14) .
C30 H30A 0.991(12) .
C30 H30B 0.993(12) .
C31 C32 1.5243(16) .
C31 C33 1.5257(15) .
C31 H31A 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C41 C42 1.4078(14) .
C41 C40 1.4179(14) .
C42 C43 1.3905(14) .
C42 H41A 0.9500 .
C43 C44 1.3824(16) .
C43 H42A 0.9500 .
C44 C45 1.3782(15) .
C44 H43A 0.9500 .
C45 C40 1.4026(13) .
C45 H44A 0.9500 .
C40 C46 1.5001(14) .
C46 O2 1.2499(12) .
C46 N2 1.3435(13) .
N2 C47 1.4812(13) .
N2 C50 1.4906(13) .
C47 C48 1.5243(15) .
C47 C49 1.5252(15) .
C47 H47A 1.0000 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C52 1.5186(17) .
C50 C51 1.5258(15) .
C50 H50A 1.0000 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C60 C61 1.518(2) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.5111(19) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C62 1.525(2) 3_575
C62 H62A 0.9900 .
C62 H62B 0.9900 .
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 -76.86(12) .
N1 Li1 O1 C1 121.38(14) .
C41 Li1 O1 C1 8.44(14) .
C46 Li1 O1 C1 -52.30(12) .
Al1 Li1 O1 C1 48.0(2) .
O2 Li1 O1 C4 52.45(12) .
N1 Li1 O1 C4 -109.31(14) .
C41 Li1 O1 C4 137.75(10) .
C46 Li1 O1 C4 77.01(11) .
Al1 Li1 O1 C4 177.28(18) .
C4 O1 C1 C2 -29.26(13) .
Li1 O1 C1 C2 102.29(12) .
O1 C1 C2 C3 34.72(14) .
C1 C2 C3 C4 -27.03(15) .
C1 O1 C4 C3 12.09(14) .
Li1 O1 C4 C3 -122.51(12) .
C2 C3 C4 O1 10.03(15) .
O2 Li1 N1 C10 175.54(10) .
O1 Li1 N1 C10 -25.40(16) .
C41 Li1 N1 C10 98.68(7) .
C46 Li1 N1 C10 147.65(8) .
Al1 Li1 N1 C10 117.29(7) .
O2 Li1 N1 C14 -60.47(13) .
O1 Li1 N1 C14 98.59(14) .
C41 Li1 N1 C14 -137.33(7) .
C46 Li1 N1 C14 -88.36(10) .
Al1 Li1 N1 C14 -118.72(7) .
O2 Li1 N1 Al1 58.25(10) .
O1 Li1 N1 Al1 -142.70(13) .
C41 Li1 N1 Al1 -18.62(5) .
C46 Li1 N1 Al1 30.36(8) .
C14 N1 C10 C15 -166.32(8) .
Al1 N1 C10 C15 51.13(10) .
Li1 N1 C10 C15 -44.96(10) .
C14 N1 C10 C11 -49.27(11) .
Al1 N1 C10 C11 168.19(7) .
Li1 N1 C10 C11 72.09(10) .
C14 N1 C10 C16 74.20(11) .
Al1 N1 C10 C16 -68.34(10) .
Li1 N1 C10 C16 -164.44(9) .
N1 C10 C11 C12 58.37(12) .
C15 C10 C11 C12 176.95(9) .
C16 C10 C11 C12 -69.56(12) .
C10 C11 C12 C13 -59.56(13) .
C11 C12 C13 C14 55.10(14) .
C10 N1 C14 C18 158.95(9) .
Al1 N1 C14 C18 -58.91(10) .
Li1 N1 C14 C18 39.09(11) .
C10 N1 C14 C17 -81.04(11) .
Al1 N1 C14 C17 61.10(10) .
Li1 N1 C14 C17 159.11(9) .
C10 N1 C14 C13 43.86(12) .
Al1 N1 C14 C13 -174.00(7) .
Li1 N1 C14 C13 -75.99(11) .
C12 C13 C14 N1 -48.14(14) .
C12 C13 C14 C18 -166.43(10) .
C12 C13 C14 C17 78.62(13) .
C10 N1 Al1 C30 163.51(7) .
C14 N1 Al1 C30 22.44(9) .
Li1 N1 Al1 C30 -88.63(7) .
C10 N1 Al1 C20 34.57(8) .
C14 N1 Al1 C20 -106.51(8) .
Li1 N1 Al1 C20 142.43(7) .
C10 N1 Al1 C41 -83.75(7) .
C14 N1 Al1 C41 135.18(7) .
Li1 N1 Al1 C41 24.12(7) .
C10 N1 Al1 Li1 -107.87(9) .
C14 N1 Al1 Li1 111.06(9) .
O2 Li1 Al1 N1 -133.37(10) .
O1 Li1 Al1 N1 99.9(2) .
C41 Li1 Al1 N1 153.37(7) .
C46 Li1 Al1 N1 -153.42(8) .
O2 Li1 Al1 C30 -19.66(8) .
O1 Li1 Al1 C30 -146.4(2) .
N1 Li1 Al1 C30 113.71(6) .
C41 Li1 Al1 C30 -92.92(5) .
C46 Li1 Al1 C30 -39.71(6) .
O2 Li1 Al1 C20 156.36(6) .
O1 Li1 Al1 C20 29.6(3) .
N1 Li1 Al1 C20 -70.27(10) .
C41 Li1 Al1 C20 83.10(9) .
C46 Li1 Al1 C20 136.31(7) .
O2 Li1 Al1 C41 73.26(7) .
O1 Li1 Al1 C41 -53.5(2) .
N1 Li1 Al1 C41 -153.37(7) .
C46 Li1 Al1 C41 53.21(5) .
N1 Al1 C20 C21 171.42(8) .
C30 Al1 C20 C21 36.44(9) .
C41 Al1 C20 C21 -72.35(9) .
Li1 Al1 C20 C21 -139.61(9) .
Al1 C20 C21 C23 70.69(12) .
Al1 C20 C21 C22 -165.77(8) .
N1 Al1 C30 C31 -63.93(10) .
C20 Al1 C30 C31 67.60(10) .
C41 Al1 C30 C31 -178.64(9) .
Li1 Al1 C30 C31 -114.88(10) .
Al1 C30 C31 C32 -59.06(13) .
Al1 C30 C31 C33 178.06(8) .
N1 Al1 C41 C42 102.01(8) .
C30 Al1 C41 C42 -132.60(8) .
C20 Al1 C41 C42 -19.56(9) .
Li1 Al1 C41 C42 121.95(9) .
N1 Al1 C41 C40 -88.70(9) .
C30 Al1 C41 C40 36.69(10) .
C20 Al1 C41 C40 149.73(9) .
Li1 Al1 C41 C40 -68.76(10) .
N1 Al1 C41 Li1 -19.95(6) .
C30 Al1 C41 Li1 105.44(6) .
C20 Al1 C41 Li1 -141.51(6) .
O2 Li1 C41 C42 145.78(9) .
O1 Li1 C41 C42 46.18(14) .
N1 Li1 C41 C42 -91.75(11) .
C46 Li1 C41 C42 139.95(10) .
Al1 Li1 C41 C42 -110.24(10) .
O2 Li1 C41 C40 29.64(7) .
O1 Li1 C41 C40 -69.96(10) .
N1 Li1 C41 C40 152.11(8) .
C46 Li1 C41 C40 23.81(6) .
Al1 Li1 C41 C40 133.61(7) .
O2 Li1 C41 Al1 -103.97(6) .
O1 Li1 C41 Al1 156.43(10) .
N1 Li1 C41 Al1 18.49(5) .
C46 Li1 C41 Al1 -109.81(5) .
C40 C41 C42 C43 1.25(15) .
Al1 C41 C42 C43 172.19(8) .
Li1 C41 C42 C43 -100.73(12) .
C41 C42 C43 C44 0.22(17) .
C42 C43 C44 C45 -1.29(16) .
C43 C44 C45 C40 0.81(16) .
C44 C45 C40 C41 0.78(16) .
C44 C45 C40 C46 171.36(10) .
C42 C41 C40 C45 -1.73(14) .
Al1 C41 C40 C45 -171.21(8) .
Li1 C41 C40 C45 125.42(10) .
C42 C41 C40 C46 -172.04(9) .
Al1 C41 C40 C46 18.47(14) .
Li1 C41 C40 C46 -44.89(10) .
C45 C40 C46 O2 -121.95(10) .
C41 C40 C46 O2 48.90(13) .
C45 C40 C46 N2 53.53(13) .
C41 C40 C46 N2 -135.62(10) .
C45 C40 C46 Li1 -127.91(9) .
C41 C40 C46 Li1 42.94(9) .
O1 Li1 C46 O2 -83.72(11) .
N1 Li1 C46 O2 101.55(13) .
C41 Li1 C46 O2 165.78(11) .
Al1 Li1 C46 O2 122.86(10) .
O2 Li1 C46 N2 -12.0(2) .
O1 Li1 C46 N2 -95.8(2) .
N1 Li1 C46 N2 89.5(2) .
C41 Li1 C46 N2 153.7(2) .
Al1 Li1 C46 N2 110.8(2) .
O2 Li1 C46 C40 171.43(12) .
O1 Li1 C46 C40 87.71(9) .
N1 Li1 C46 C40 -87.02(10) .
C41 Li1 C46 C40 -22.79(5) .
Al1 Li1 C46 C40 -65.70(6) .
N2 C46 O2 Li1 175.06(9) .
C40 C46 O2 Li1 -9.45(13) .
O1 Li1 O2 C46 102.66(10) .
N1 Li1 O2 C46 -92.79(12) .
C41 Li1 O2 C46 -12.04(9) .
Al1 Li1 O2 C46 -55.77(9) .
O2 C46 N2 C47 -166.98(9) .
C40 C46 N2 C47 17.73(14) .
Li1 C46 N2 C47 -158.26(19) .
O2 C46 N2 C50 8.01(14) .
C40 C46 N2 C50 -167.28(9) .
Li1 C46 N2 C50 16.7(3) .
C46 N2 C47 C48 116.71(11) .
C50 N2 C47 C48 -58.40(12) .
C46 N2 C47 C49 -118.43(11) .
C50 N2 C47 C49 66.46(12) .
C46 N2 C50 C52 59.08(13) .
C47 N2 C50 C52 -125.64(10) .
C46 N2 C50 C51 -68.81(13) .
C47 N2 C50 C51 106.48(10) .
C60 C61 C62 C62 -179.78(13) 3_575
