#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:50:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016222.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_7016222
loop_
_publ_author_name
'Huang, Wen-Yen'
'Chuang, Sheng-Jie'
'Chunag, Nien-Tsu'
'Hsiao, Ching-Sheng'
'Datta, Amitabha'
'Chen, Shau-Jiun'
'Hu, Ching-Han'
'Huang, Jui-Hsien'
'Lee, Ting-Yu'
'Lin, Chia-Her'
_publ_section_title
;
 Aluminium complexes containing bidentate and symmetrical tridentate
 pincer type pyrrolyl ligands: synthesis, reactions and ring opening
 polymerization.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7423
_journal_page_last               7433
_journal_paper_doi               10.1039/c1dt10442j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C63 H108 Al2 Li2 N12'
_chemical_formula_weight         1101.45
_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                 99.594(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2957(3)
_cell_length_b                   20.3506(8)
_cell_length_c                   17.9295(6)
_cell_measurement_reflns_used    4867
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     3344.3(2)
_computing_cell_refinement       'SAINT v6.280a (Bruker, 2004)'
_computing_data_collection       'APEX2 v1.0-22 (Bruker, 2004)'
_computing_data_reduction        'SAINT v6.280a (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50486
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         8383
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+1.0773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                5860
_reflns_number_total             8383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10442j.txt
_cod_data_source_block           271n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7016222
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.13476(5) 0.21334(2) 0.89300(3) 0.02348(13) Uani 1 1 d . . .
N1 N 0.11907(16) 0.19830(7) 0.78752(7) 0.0269(3) Uani 1 1 d . . .
N2 N -0.14027(17) 0.27931(7) 0.70688(8) 0.0336(3) Uani 1 1 d . . .
H49 H -0.1593 0.2597 0.6604 0.040 Uiso 1 1 d R . .
N3 N 0.21350(16) 0.13254(7) 0.91172(7) 0.0268(3) Uani 1 1 d . . .
N4 N -0.05499(15) 0.22738(6) 0.91564(7) 0.0238(3) Uani 1 1 d . . .
N5 N 0.18878(16) 0.29451(7) 0.92632(8) 0.0278(3) Uani 1 1 d . . .
N6 N -0.25901(16) 0.13637(7) 0.80807(8) 0.0307(3) Uani 1 1 d . . .
H50 H -0.3471 0.1564 0.8045 0.037 Uiso 1 1 d R . .
C1 C 0.1066(2) 0.23588(9) 0.72150(9) 0.0328(4) Uani 1 1 d . . .
C2 C 0.1816(2) 0.20555(11) 0.67212(10) 0.0429(5) Uani 1 1 d . . .
H1 H 0.1885 0.2201 0.6225 0.051 Uiso 1 1 calc R . .
C3 C 0.2477(2) 0.14844(11) 0.70802(10) 0.0431(5) Uani 1 1 d . . .
H2 H 0.3078 0.1180 0.6873 0.052 Uiso 1 1 calc R . .
C4 C 0.20820(19) 0.14555(9) 0.77824(9) 0.0306(4) Uani 1 1 d . . .
C5 C 0.0171(2) 0.29679(9) 0.71372(10) 0.0364(4) Uani 1 1 d . . .
H3 H 0.0336 0.3214 0.6683 0.044 Uiso 1 1 calc R . .
H4 H 0.0462 0.3252 0.7585 0.044 Uiso 1 1 calc R . .
C6 C -0.2450(2) 0.33475(9) 0.70965(10) 0.0396(5) Uani 1 1 d . . .
C7 C -0.2228(3) 0.39013(10) 0.65531(12) 0.0494(5) Uani 1 1 d . . .
H5 H -0.2304 0.3725 0.6039 0.074 Uiso 1 1 calc R . .
H6 H -0.1260 0.4096 0.6708 0.074 Uiso 1 1 calc R . .
H7 H -0.2978 0.4238 0.6563 0.074 Uiso 1 1 calc R . .
C8 C -0.3964(2) 0.30537(12) 0.68678(13) 0.0515(6) Uani 1 1 d . . .
H8 H -0.4060 0.2877 0.6353 0.077 Uiso 1 1 calc R . .
H9 H -0.4701 0.3395 0.6884 0.077 Uiso 1 1 calc R . .
H10 H -0.4106 0.2700 0.7219 0.077 Uiso 1 1 calc R . .
C9 C -0.2284(3) 0.36029(12) 0.79055(12) 0.0586(6) Uani 1 1 d . . .
H11 H -0.3048 0.3928 0.7942 0.088 Uiso 1 1 calc R . .
H12 H -0.1324 0.3809 0.8046 0.088 Uiso 1 1 calc R . .
H13 H -0.2373 0.3236 0.8249 0.088 Uiso 1 1 calc R . .
C10 C 0.2503(2) 0.10080(9) 0.84476(9) 0.0340(4) Uani 1 1 d . . .
H14 H 0.1975 0.0586 0.8358 0.041 Uiso 1 1 calc R . .
H15 H 0.3564 0.0917 0.8520 0.041 Uiso 1 1 calc R . .
C11 C 0.25507(19) 0.09777(8) 0.98368(9) 0.0279(4) Uani 1 1 d . . .
C12 C 0.4198(2) 0.09177(13) 1.00539(12) 0.0527(6) Uani 1 1 d . . .
H16 H 0.4635 0.1357 1.0097 0.079 Uiso 1 1 calc R . .
H17 H 0.4585 0.0667 0.9664 0.079 Uiso 1 1 calc R . .
H18 H 0.4435 0.0690 1.0540 0.079 Uiso 1 1 calc R . .
C13 C 0.1902(3) 0.02906(11) 0.98041(13) 0.0562(6) Uani 1 1 d . . .
H19 H 0.0844 0.0317 0.9639 0.084 Uiso 1 1 calc R . .
H20 H 0.2107 0.0090 1.0307 0.084 Uiso 1 1 calc R . .
H21 H 0.2335 0.0023 0.9445 0.084 Uiso 1 1 calc R . .
C14 C 0.1985(3) 0.13744(13) 1.04422(11) 0.0701(8) Uani 1 1 d . . .
H22 H 0.0918 0.1398 1.0326 0.105 Uiso 1 1 calc R . .
H23 H 0.2392 0.1819 1.0457 0.105 Uiso 1 1 calc R . .
H24 H 0.2278 0.1163 1.0935 0.105 Uiso 1 1 calc R . .
C15 C -0.04920(19) 0.28375(8) 0.95982(9) 0.0269(3) Uani 1 1 d . . .
C16 C -0.1639(2) 0.28367(9) 0.99907(10) 0.0356(4) Uani 1 1 d . . .
H25 H -0.1853 0.3165 1.0333 0.043 Uiso 1 1 calc R . .
C17 C -0.2440(2) 0.22552(9) 0.97894(10) 0.0345(4) Uani 1 1 d . . .
H26 H -0.3302 0.2124 0.9969 0.041 Uiso 1 1 calc R . .
C18 C -0.17564(18) 0.19143(8) 0.92908(9) 0.0273(4) Uani 1 1 d . . .
C19 C 0.07637(19) 0.32964(8) 0.95852(9) 0.0298(4) Uani 1 1 d . . .
H27 H 0.0437 0.3688 0.9274 0.036 Uiso 1 1 calc R . .
H28 H 0.1159 0.3445 1.0105 0.036 Uiso 1 1 calc R . .
C20 C 0.3268(2) 0.32925(9) 0.92441(10) 0.0323(4) Uani 1 1 d . . .
C21 C 0.4176(2) 0.28618(10) 0.88014(12) 0.0418(5) Uani 1 1 d . . .
H29 H 0.4292 0.2424 0.9032 0.063 Uiso 1 1 calc R . .
H30 H 0.5138 0.3062 0.8812 0.063 Uiso 1 1 calc R . .
H31 H 0.3680 0.2823 0.8276 0.063 Uiso 1 1 calc R . .
C22 C 0.4115(2) 0.34000(12) 1.00445(11) 0.0489(5) Uani 1 1 d . . .
H32 H 0.4303 0.2975 1.0299 0.073 Uiso 1 1 calc R . .
H33 H 0.3539 0.3676 1.0332 0.073 Uiso 1 1 calc R . .
H34 H 0.5045 0.3617 1.0015 0.073 Uiso 1 1 calc R . .
C23 C 0.3030(2) 0.39568(10) 0.88415(13) 0.0467(5) Uani 1 1 d . . .
H35 H 0.2492 0.4249 0.9131 0.070 Uiso 1 1 calc R . .
H36 H 0.2468 0.3893 0.8334 0.070 Uiso 1 1 calc R . .
H37 H 0.3976 0.4153 0.8802 0.070 Uiso 1 1 calc R . .
C24 C -0.2123(2) 0.12706(8) 0.89111(9) 0.0304(4) Uani 1 1 d . . .
H38 H -0.2918 0.1058 0.9128 0.036 Uiso 1 1 calc R . .
H39 H -0.1259 0.0979 0.9003 0.036 Uiso 1 1 calc R . .
C25 C -0.2753(2) 0.07554(9) 0.76050(10) 0.0341(4) Uani 1 1 d . . .
C26 C -0.1265(2) 0.04439(11) 0.76119(13) 0.0504(5) Uani 1 1 d . . .
H40 H -0.0603 0.0768 0.7449 0.076 Uiso 1 1 calc R . .
H41 H -0.1362 0.0068 0.7266 0.076 Uiso 1 1 calc R . .
H42 H -0.0871 0.0295 0.8125 0.076 Uiso 1 1 calc R . .
C27 C -0.3806(2) 0.02613(10) 0.78602(12) 0.0448(5) Uani 1 1 d . . .
H43 H -0.3425 0.0116 0.8376 0.067 Uiso 1 1 calc R . .
H44 H -0.3909 -0.0118 0.7519 0.067 Uiso 1 1 calc R . .
H45 H -0.4760 0.0469 0.7849 0.067 Uiso 1 1 calc R . .
C28 C -0.3369(3) 0.09879(11) 0.68042(11) 0.0488(5) Uani 1 1 d . . .
H46 H -0.3545 0.0607 0.6466 0.073 Uiso 1 1 calc R . .
H47 H -0.2668 0.1283 0.6624 0.073 Uiso 1 1 calc R . .
H48 H -0.4289 0.1222 0.6809 0.073 Uiso 1 1 calc R . .
Li1 Li -0.1206(4) 0.20880(16) 0.78752(17) 0.0359(7) Uani 1 1 d . . .
C29 C 0.2954(6) 0.5267(4) 1.0606(5) 0.133(3) Uani 0.50 1 d PD . .
H29A H 0.3415 0.5514 1.0240 0.200 Uiso 0.50 1 calc PR . .
H29B H 0.3456 0.4845 1.0713 0.200 Uiso 0.50 1 calc PR . .
H29C H 0.3018 0.5520 1.1075 0.200 Uiso 0.50 1 calc PR . .
C30 C 0.1371(5) 0.51445(16) 1.0282(2) 0.1141(15) Uani 1 1 d D . .
H30A H 0.2379 0.5256 1.0485 0.137 Uiso 0.50 1 d P . .
C31 C 0.0600(7) 0.48064(18) 1.0726(3) 0.128(2) Uani 1 1 d D . .
H31A H 0.1020 0.4671 1.1221 0.154 Uiso 1 1 calc R . .
C32 C 0.0823(6) 0.53326(16) 0.9573(2) 0.1169(18) Uani 1 1 d D . .
H32A H 0.1422 0.5562 0.9280 0.140 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 0.0033 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'
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'
N N 0.0061 0.0033 '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
N5 Al1 N3 133.72(7) . . ?
N5 Al1 N4 90.50(6) . . ?
N3 Al1 N4 117.35(7) . . ?
N5 Al1 N1 116.73(7) . . ?
N3 Al1 N1 89.99(6) . . ?
N4 Al1 N1 108.54(6) . . ?
N5 Al1 Li1 114.58(8) . . ?
N3 Al1 Li1 111.68(8) . . ?
N4 Al1 Li1 55.34(8) . . ?
N1 Al1 Li1 53.22(8) . . ?
C4 N1 C1 106.83(14) . . ?
C4 N1 Al1 107.28(10) . . ?
C1 N1 Al1 137.54(12) . . ?
C4 N1 Li1 133.66(14) . . ?
C1 N1 Li1 90.32(12) . . ?
Al1 N1 Li1 84.02(9) . . ?
C5 N2 C6 116.88(15) . . ?
C5 N2 Li1 98.04(13) . . ?
C6 N2 Li1 119.53(15) . . ?
C5 N2 H49 102.6 . . ?
C6 N2 H49 109.4 . . ?
Li1 N2 H49 108.8 . . ?
C10 N3 C11 116.65(13) . . ?
C10 N3 Al1 113.25(10) . . ?
C11 N3 Al1 129.90(10) . . ?
C15 N4 C18 106.90(13) . . ?
C15 N4 Al1 107.30(11) . . ?
C18 N4 Al1 139.65(11) . . ?
C15 N4 Li1 132.94(13) . . ?
C18 N4 Li1 89.96(12) . . ?
Al1 N4 Li1 82.13(9) . . ?
C19 N5 C20 117.26(13) . . ?
C19 N5 Al1 113.69(11) . . ?
C20 N5 Al1 129.05(11) . . ?
C24 N6 C25 116.66(13) . . ?
C24 N6 Li1 100.68(13) . . ?
C25 N6 Li1 120.28(14) . . ?
C24 N6 H50 103.7 . . ?
C25 N6 H50 109.1 . . ?
Li1 N6 H50 104.6 . . ?
C2 C1 N1 108.85(16) . . ?
C2 C1 C5 130.99(16) . . ?
N1 C1 C5 120.12(15) . . ?
C2 C1 Li1 136.85(16) . . ?
N1 C1 Li1 57.78(11) . . ?
C5 C1 Li1 74.90(12) . . ?
C1 C2 C3 107.83(16) . . ?
C1 C2 H1 126.1 . . ?
C3 C2 H1 126.1 . . ?
C4 C3 C2 106.86(17) . . ?
C4 C3 H2 126.6 . . ?
C2 C3 H2 126.6 . . ?
C3 C4 N1 109.57(16) . . ?
C3 C4 C10 133.01(17) . . ?
N1 C4 C10 117.26(14) . . ?
C1 C5 N2 109.57(15) . . ?
C1 C5 Li1 72.66(12) . . ?
N2 C5 Li1 48.49(10) . . ?
C1 C5 H3 109.8 . . ?
N2 C5 H3 109.8 . . ?
Li1 C5 H3 153.9 . . ?
C1 C5 H4 109.8 . . ?
N2 C5 H4 109.8 . . ?
Li1 C5 H4 94.5 . . ?
H3 C5 H4 108.2 . . ?
N2 C6 C8 105.81(16) . . ?
N2 C6 C9 108.99(15) . . ?
C8 C6 C9 109.45(19) . . ?
N2 C6 C7 112.20(17) . . ?
C8 C6 C7 109.60(16) . . ?
C9 C6 C7 110.65(18) . . ?
C6 C7 H5 109.5 . . ?
C6 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
C6 C7 H7 109.5 . . ?
H5 C7 H7 109.5 . . ?
H6 C7 H7 109.5 . . ?
C6 C8 H8 109.5 . . ?
C6 C8 H9 109.5 . . ?
H8 C8 H9 109.5 . . ?
C6 C8 H10 109.5 . . ?
H8 C8 H10 109.5 . . ?
H9 C8 H10 109.5 . . ?
C6 C9 H11 109.5 . . ?
C6 C9 H12 109.5 . . ?
H11 C9 H12 109.5 . . ?
C6 C9 H13 109.5 . . ?
H11 C9 H13 109.5 . . ?
H12 C9 H13 109.5 . . ?
N3 C10 C4 108.70(14) . . ?
N3 C10 H14 109.9 . . ?
C4 C10 H14 109.9 . . ?
N3 C10 H15 109.9 . . ?
C4 C10 H15 109.9 . . ?
H14 C10 H15 108.3 . . ?
N3 C11 C14 107.53(13) . . ?
N3 C11 C13 111.43(14) . . ?
C14 C11 C13 109.55(19) . . ?
N3 C11 C12 111.75(15) . . ?
C14 C11 C12 108.33(18) . . ?
C13 C11 C12 108.20(17) . . ?
C11 C12 H16 109.5 . . ?
C11 C12 H17 109.5 . . ?
H16 C12 H17 109.5 . . ?
C11 C12 H18 109.5 . . ?
H16 C12 H18 109.5 . . ?
H17 C12 H18 109.5 . . ?
C11 C13 H19 109.5 . . ?
C11 C13 H20 109.5 . . ?
H19 C13 H20 109.5 . . ?
C11 C13 H21 109.5 . . ?
H19 C13 H21 109.5 . . ?
H20 C13 H21 109.5 . . ?
C11 C14 H22 109.5 . . ?
C11 C14 H23 109.5 . . ?
H22 C14 H23 109.5 . . ?
C11 C14 H24 109.5 . . ?
H22 C14 H24 109.5 . . ?
H23 C14 H24 109.5 . . ?
C16 C15 N4 109.38(15) . . ?
C16 C15 C19 133.07(15) . . ?
N4 C15 C19 117.51(14) . . ?
C15 C16 C17 106.96(15) . . ?
C15 C16 H25 126.5 . . ?
C17 C16 H25 126.5 . . ?
C18 C17 C16 107.99(16) . . ?
C18 C17 H26 126.0 . . ?
C16 C17 H26 126.0 . . ?
C17 C18 N4 108.76(15) . . ?
C17 C18 C24 130.43(17) . . ?
N4 C18 C24 120.81(15) . . ?
C17 C18 Li1 136.93(14) . . ?
N4 C18 Li1 58.90(10) . . ?
C24 C18 Li1 75.51(11) . . ?
N5 C19 C15 108.14(13) . . ?
N5 C19 H27 110.1 . . ?
C15 C19 H27 110.1 . . ?
N5 C19 H28 110.1 . . ?
C15 C19 H28 110.1 . . ?
H27 C19 H28 108.4 . . ?
N5 C20 C21 107.22(14) . . ?
N5 C20 C23 112.15(15) . . ?
C21 C20 C23 108.10(16) . . ?
N5 C20 C22 111.15(15) . . ?
C21 C20 C22 109.04(16) . . ?
C23 C20 C22 109.07(17) . . ?
C20 C21 H29 109.5 . . ?
C20 C21 H30 109.5 . . ?
H29 C21 H30 109.5 . . ?
C20 C21 H31 109.5 . . ?
H29 C21 H31 109.5 . . ?
H30 C21 H31 109.5 . . ?
C20 C22 H32 109.5 . . ?
C20 C22 H33 109.5 . . ?
H32 C22 H33 109.5 . . ?
C20 C22 H34 109.5 . . ?
H32 C22 H34 109.5 . . ?
H33 C22 H34 109.5 . . ?
C20 C23 H35 109.5 . . ?
C20 C23 H36 109.5 . . ?
H35 C23 H36 109.5 . . ?
C20 C23 H37 109.5 . . ?
H35 C23 H37 109.5 . . ?
H36 C23 H37 109.5 . . ?
C18 C24 N6 110.54(13) . . ?
C18 C24 Li1 72.65(11) . . ?
N6 C24 Li1 46.88(10) . . ?
C18 C24 H38 109.5 . . ?
N6 C24 H38 109.5 . . ?
Li1 C24 H38 150.5 . . ?
C18 C24 H39 109.5 . . ?
N6 C24 H39 109.5 . . ?
Li1 C24 H39 98.1 . . ?
H38 C24 H39 108.1 . . ?
N6 C25 C26 109.56(15) . . ?
N6 C25 C27 112.54(15) . . ?
C26 C25 C27 110.55(17) . . ?
N6 C25 C28 105.40(15) . . ?
C26 C25 C28 109.54(17) . . ?
C27 C25 C28 109.09(16) . . ?
C25 C26 H40 109.5 . . ?
C25 C26 H41 109.5 . . ?
H40 C26 H41 109.5 . . ?
C25 C26 H42 109.5 . . ?
H40 C26 H42 109.5 . . ?
H41 C26 H42 109.5 . . ?
C25 C27 H43 109.5 . . ?
C25 C27 H44 109.5 . . ?
H43 C27 H44 109.5 . . ?
C25 C27 H45 109.5 . . ?
H43 C27 H45 109.5 . . ?
H44 C27 H45 109.5 . . ?
C25 C28 H46 109.5 . . ?
C25 C28 H47 109.5 . . ?
H46 C28 H47 109.5 . . ?
C25 C28 H48 109.5 . . ?
H46 C28 H48 109.5 . . ?
H47 C28 H48 109.5 . . ?
N2 Li1 N6 131.29(17) . . ?
N2 Li1 N1 92.25(14) . . ?
N6 Li1 N1 126.28(16) . . ?
N2 Li1 N4 124.93(16) . . ?
N6 Li1 N4 90.49(12) . . ?
N1 Li1 N4 85.28(11) . . ?
N2 Li1 C1 61.08(10) . . ?
N6 Li1 C1 144.08(17) . . ?
N1 Li1 C1 31.90(7) . . ?
N4 Li1 C1 108.25(13) . . ?
N2 Li1 C5 33.47(8) . . ?
N6 Li1 C5 160.98(16) . . ?
N1 Li1 C5 60.39(9) . . ?
N4 Li1 C5 108.29(13) . . ?
C1 Li1 C5 32.44(7) . . ?
N2 Li1 C18 139.22(16) . . ?
N6 Li1 C18 60.54(9) . . ?
N1 Li1 C18 109.44(12) . . ?
N4 Li1 C18 31.13(6) . . ?
C1 Li1 C18 137.73(13) . . ?
C5 Li1 C18 137.32(14) . . ?
N2 Li1 C24 156.31(17) . . ?
N6 Li1 C24 32.44(7) . . ?
N1 Li1 C24 111.42(12) . . ?
N4 Li1 C24 58.92(8) . . ?
C1 Li1 C24 142.52(14) . . ?
C5 Li1 C24 166.50(14) . . ?
C18 Li1 C24 31.84(6) . . ?
N2 Li1 Al1 115.34(14) . . ?
N6 Li1 Al1 113.32(12) . . ?
N1 Li1 Al1 42.77(6) . . ?
N4 Li1 Al1 42.53(6) . . ?
C1 Li1 Al1 69.07(8) . . ?
C5 Li1 Al1 83.67(10) . . ?
C18 Li1 Al1 68.78(8) . . ?
C24 Li1 Al1 83.43(9) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H30A 7.3 . . ?
H29A C29 H30A 105.3 . . ?
H29B C29 H30A 116.7 . . ?
H29C C29 H30A 106.2 . . ?
C32 C30 C31 123.4(4) . . ?
C32 C30 C29 120.6(6) . . ?
C31 C30 C29 115.9(6) . . ?
C32 C30 H30A 118.5 . . ?
C31 C30 H30A 118.2 . . ?
C29 C30 H30A 4.1 . . ?
C30 C31 C32 116.6(4) . 3_567 ?
C30 C31 H31A 121.7 . . ?
C32 C31 H31A 121.7 3_567 . ?
C30 C32 C31 120.0(4) . 3_567 ?
C30 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 3_567 . ?
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 N5 1.7993(14) . ?
Al1 N3 1.8083(14) . ?
Al1 N4 1.8963(15) . ?
Al1 N1 1.8973(14) . ?
Al1 Li1 2.779(3) . ?
N1 C4 1.383(2) . ?
N1 C1 1.398(2) . ?
N1 Li1 2.238(4) . ?
N2 C5 1.490(2) . ?
N2 C6 1.496(2) . ?
N2 Li1 2.023(3) . ?
N2 H49 0.9150 . ?
N3 C10 1.454(2) . ?
N3 C11 1.4659(19) . ?
N4 C15 1.390(2) . ?
N4 C18 1.393(2) . ?
N4 Li1 2.308(3) . ?
N5 C19 1.462(2) . ?
N5 C20 1.470(2) . ?
N6 C24 1.492(2) . ?
N6 C25 1.497(2) . ?
N6 Li1 2.030(4) . ?
N6 H50 0.9079 . ?
C1 C2 1.363(3) . ?
C1 C5 1.487(3) . ?
C1 Li1 2.645(4) . ?
C2 C3 1.418(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.370(2) . ?
C3 H2 0.9500 . ?
C4 C10 1.500(2) . ?
C5 Li1 2.675(4) . ?
C5 H3 0.9900 . ?
C5 H4 0.9900 . ?
C6 C8 1.521(3) . ?
C6 C9 1.524(3) . ?
C6 C7 1.526(3) . ?
C7 H5 0.9800 . ?
C7 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 H8 0.9800 . ?
C8 H9 0.9800 . ?
C8 H10 0.9800 . ?
C9 H11 0.9800 . ?
C9 H12 0.9800 . ?
C9 H13 0.9800 . ?
C10 H14 0.9900 . ?
C10 H15 0.9900 . ?
C11 C14 1.516(3) . ?
C11 C13 1.520(3) . ?
C11 C12 1.520(3) . ?
C12 H16 0.9800 . ?
C12 H17 0.9800 . ?
C12 H18 0.9800 . ?
C13 H19 0.9800 . ?
C13 H20 0.9800 . ?
C13 H21 0.9800 . ?
C14 H22 0.9800 . ?
C14 H23 0.9800 . ?
C14 H24 0.9800 . ?
C15 C16 1.372(3) . ?
C15 C19 1.498(2) . ?
C16 C17 1.413(3) . ?
C16 H25 0.9500 . ?
C17 C18 1.369(2) . ?
C17 H26 0.9500 . ?
C18 C24 1.489(2) . ?
C18 Li1 2.695(3) . ?
C19 H27 0.9900 . ?
C19 H28 0.9900 . ?
C20 C21 1.528(3) . ?
C20 C23 1.531(3) . ?
C20 C22 1.533(3) . ?
C21 H29 0.9800 . ?
C21 H30 0.9800 . ?
C21 H31 0.9800 . ?
C22 H32 0.9800 . ?
C22 H33 0.9800 . ?
C22 H34 0.9800 . ?
C23 H35 0.9800 . ?
C23 H36 0.9800 . ?
C23 H37 0.9800 . ?
C24 Li1 2.733(3) . ?
C24 H38 0.9900 . ?
C24 H39 0.9900 . ?
C25 C26 1.520(3) . ?
C25 C27 1.525(3) . ?
C25 C28 1.529(3) . ?
C26 H40 0.9800 . ?
C26 H41 0.9800 . ?
C26 H42 0.9800 . ?
C27 H43 0.9800 . ?
C27 H44 0.9800 . ?
C27 H45 0.9800 . ?
C28 H46 0.9800 . ?
C28 H47 0.9800 . ?
C28 H48 0.9800 . ?
C29 C30 1.510(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H30A 0.5427 . ?
C30 C32 1.343(3) . ?
C30 C31 1.346(3) . ?
C30 H30A 0.9743 . ?
C31 C32 1.372(6) 3_567 ?
C31 H31A 0.9500 . ?
C32 C31 1.372(6) 3_567 ?
C32 H32A 0.9500 . ?
