#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:13:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179682 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000418.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_7000418
loop_
_publ_author_name
'Bullock, Thomas H.'
'Chan, Wesley T. K.'
'Eisler, Dana J.'
'Streib, Manuel'
'Wright, Dominic S.'
_publ_section_title
;
 Metal and ligand substitution of the aluminium tris-pyridyl ligands
 [RAl(2-py′)3]− (R = Et, nBu, sBu, tBu; 2-py′ =
 2-pyridyl, 3-methyl-2-pyridyl, 5-methyl-2-pyridyl, 6-methyl-2-pyridyl)
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1046
_journal_page_last               1054
_journal_paper_doi               10.1039/b815057e
_journal_year                    2009
_chemical_formula_moiety         'C23 H29 Al Li N3 O, C4 H8 O'
_chemical_formula_sum            'C27 H37 Al Li N3 O2'
_chemical_formula_weight         469.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.2510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6497(2)
_cell_length_b                   15.1909(3)
_cell_length_c                   20.8005(5)
_cell_measurement_reflns_used    23145
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2725.60(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14520
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0959P)²+1.6087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                3974
_reflns_number_total             4738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815057e.txt
_cod_data_source_block           dw0705
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7000418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Li1 Li 0.3462(4) 0.1649(2) 0.5418(2) 0.0457(9) Uani 1 1 d . . .
Al1 Al 0.38002(8) 0.17073(4) 0.68784(3) 0.0443(2) Uani 1 1 d . . .
C1 C 0.4176(4) 0.17560(19) 0.78284(13) 0.0689(8) Uani 1 1 d . A .
H1A H 0.4930 0.1285 0.7955 0.083 Uiso 1 1 calc R . .
H1B H 0.4698 0.2323 0.7935 0.083 Uiso 1 1 calc R . .
C2 C 0.2887(6) 0.1674(3) 0.82485(17) 0.1017(13) Uani 1 1 d . . .
H2A H 0.2299 0.1127 0.8142 0.122 Uiso 0.761(6) 1 calc PR A 1
H2B H 0.2172 0.2179 0.8178 0.122 Uiso 0.761(6) 1 calc PR A 1
H2C H 0.2004 0.1891 0.7962 0.122 Uiso 0.239(6) 1 d PR A 2
H2D H 0.2744 0.1027 0.8259 0.122 Uiso 0.239(6) 1 d PR A 2
C3 C 0.3571(6) 0.1648(3) 0.9006(2) 0.0712(11) Uani 0.761(6) 1 d P A 1
H3A H 0.4406 0.1203 0.9060 0.085 Uiso 0.761(6) 1 calc PR A 1
H3B H 0.4025 0.2229 0.9127 0.085 Uiso 0.761(6) 1 calc PR A 1
C3' C 0.2411(18) 0.1929(9) 0.8884(6) 0.0712(11) Uani 0.239(6) 1 d P A 2
H3'1 H 0.3035 0.2457 0.9007 0.085 Uiso 0.239(6) 1 calc PR A 2
H3'2 H 0.1328 0.2136 0.8807 0.085 Uiso 0.239(6) 1 calc PR A 2
C4 C 0.2428(9) 0.1448(4) 0.9410(2) 0.167(3) Uani 1 1 d . . .
H4A H 0.2866 0.1455 0.9859 0.251 Uiso 0.761(6) 1 calc PR A 1
H4B H 0.2011 0.0861 0.9305 0.251 Uiso 0.761(6) 1 calc PR A 1
H4C H 0.1595 0.1884 0.9355 0.251 Uiso 0.761(6) 1 calc PR A 1
H4D H 0.1935 0.1775 0.9746 0.251 Uiso 0.239(6) 1 d PR A 2
H4E H 0.3502 0.1312 0.9560 0.251 Uiso 0.239(6) 1 d PR A 2
H2F H 0.1859 0.0899 0.9317 0.251 Uiso 0.239(6) 1 d PR A 2
N1 N 0.5708(2) 0.16758(12) 0.57920(10) 0.0494(5) Uani 1 1 d . . .
C11 C 0.5803(3) 0.16886(14) 0.64478(13) 0.0479(6) Uani 1 1 d . . .
C12 C 0.7286(3) 0.17087(17) 0.67778(16) 0.0616(7) Uani 1 1 d . . .
H12 H 0.7377 0.1717 0.7236 0.074 Uiso 1 1 calc R . .
C13 C 0.8615(3) 0.17166(18) 0.6442(2) 0.0749(10) Uani 1 1 d . . .
H13 H 0.9610 0.1728 0.6668 0.090 Uiso 1 1 calc R . .
C14 C 0.8480(3) 0.17085(19) 0.5786(2) 0.0737(9) Uani 1 1 d . . .
H14 H 0.9373 0.1717 0.5546 0.088 Uiso 1 1 calc R . .
C15 C 0.7014(3) 0.16880(17) 0.54793(16) 0.0607(7) Uani 1 1 d . . .
H15 H 0.6920 0.1682 0.5021 0.073 Uiso 1 1 calc R . .
N2 N 0.2443(2) 0.06154(12) 0.58670(9) 0.0430(5) Uani 1 1 d . . .
C21 C 0.2585(2) 0.06539(14) 0.65258(11) 0.0423(5) Uani 1 1 d . . .
C22 C 0.1859(3) 0.00085(16) 0.68733(12) 0.0521(6) Uani 1 1 d . . .
H22 H 0.1962 0.0025 0.7331 0.063 Uiso 1 1 calc R . .
C23 C 0.0990(3) -0.06569(18) 0.65676(14) 0.0604(7) Uani 1 1 d . . .
H23 H 0.0493 -0.1088 0.6811 0.072 Uiso 1 1 calc R . .
C24 C 0.0863(3) -0.06796(17) 0.59060(13) 0.0576(7) Uani 1 1 d . . .
H24 H 0.0275 -0.1126 0.5681 0.069 Uiso 1 1 calc R . .
C25 C 0.1611(3) -0.00376(16) 0.55766(12) 0.0491(6) Uani 1 1 d . . .
H25 H 0.1534 -0.0059 0.5119 0.059 Uiso 1 1 calc R . .
N3 N 0.2437(2) 0.27247(13) 0.58081(10) 0.0495(5) Uani 1 1 d . . .
C31 C 0.2576(3) 0.27224(15) 0.64665(12) 0.0468(6) Uani 1 1 d . . .
C32 C 0.1864(3) 0.33973(17) 0.67949(15) 0.0595(7) Uani 1 1 d . . .
H32 H 0.1954 0.3403 0.7253 0.071 Uiso 1 1 calc R . .
C33 C 0.1030(4) 0.4058(2) 0.64664(18) 0.0771(9) Uani 1 1 d . . .
H33 H 0.0542 0.4510 0.6694 0.093 Uiso 1 1 calc R . .
C34 C 0.0925(4) 0.4045(2) 0.58038(18) 0.0771(9) Uani 1 1 d . . .
H34 H 0.0376 0.4492 0.5563 0.092 Uiso 1 1 calc R . .
C35 C 0.1628(3) 0.33745(17) 0.55002(15) 0.0631(7) Uani 1 1 d . . .
H35 H 0.1541 0.3367 0.5042 0.076 Uiso 1 1 calc R . .
O1 O 0.3256(2) 0.14967(12) 0.44649(8) 0.0623(5) Uani 1 1 d . B .
C42 C 0.3809(4) 0.0723(2) 0.41586(15) 0.0775(9) Uani 1 1 d . . .
H42A H 0.2946 0.0309 0.4047 0.093 Uiso 0.609(7) 1 calc PR B 1
H42B H 0.4602 0.0419 0.4446 0.093 Uiso 0.609(7) 1 calc PR B 1
H42C H 0.4908 0.0621 0.4308 0.093 Uiso 0.391(7) 1 d PR B 2
H42D H 0.3202 0.0206 0.4284 0.093 Uiso 0.391(7) 1 d PR B 2
C43 C 0.4496(8) 0.1048(5) 0.3562(3) 0.0731(15) Uani 0.609(7) 1 d P B 1
H43A H 0.5597 0.1215 0.3654 0.088 Uiso 0.609(7) 1 calc PR B 1
H43B H 0.4423 0.0595 0.3219 0.088 Uiso 0.609(7) 1 calc PR B 1
C43' C 0.3681(13) 0.0808(8) 0.3483(5) 0.0731(15) Uani 0.391(7) 1 d P B 2
H43C H 0.2747 0.0501 0.3292 0.088 Uiso 0.391(7) 1 calc PR B 2
H43D H 0.4608 0.0568 0.3293 0.088 Uiso 0.391(7) 1 calc PR B 2
C44 C 0.3550(5) 0.1815(3) 0.33758(18) 0.1004(13) Uani 1 1 d . . .
H44A H 0.2642 0.1644 0.3085 0.120 Uiso 0.609(7) 1 calc PR B 1
H44B H 0.4164 0.2257 0.3154 0.120 Uiso 0.609(7) 1 calc PR B 1
H44C H 0.4562 0.2067 0.3278 0.120 Uiso 0.391(7) 1 d PR B 2
H44D H 0.2775 0.1952 0.3015 0.120 Uiso 0.391(7) 1 d PR B 2
C45 C 0.3045(4) 0.2176(2) 0.40010(15) 0.0723(8) Uani 1 1 d . B .
H45A H 0.3677 0.2696 0.4137 0.087 Uiso 1 1 calc R . .
H45B H 0.1943 0.2355 0.3950 0.087 Uiso 1 1 calc R . .
O2 O 0.3005(6) 0.4471(3) 0.3668(3) 0.183(2) Uani 1 1 d . C .
C52 C 0.3396(6) 0.4953(3) 0.4196(3) 0.1206(15) Uani 1 1 d . . .
H52A H 0.4004 0.4592 0.4521 0.145 Uiso 0.508(15) 1 calc PR C 1
H52B H 0.2453 0.5166 0.4389 0.145 Uiso 0.508(15) 1 calc PR C 1
H52C H 0.4371 0.4732 0.4418 0.145 Uiso 0.492(15) 1 d PR C 2
H52D H 0.2568 0.4928 0.4500 0.145 Uiso 0.492(15) 1 d PR C 2
C53 C 0.4343(17) 0.5715(10) 0.3995(8) 0.091(2) Uani 0.508(15) 1 d P C 1
H53A H 0.5467 0.5587 0.4054 0.109 Uiso 0.508(15) 1 calc PR C 1
H53B H 0.4115 0.6256 0.4237 0.109 Uiso 0.508(15) 1 calc PR C 1
C53' C 0.3608(19) 0.5903(10) 0.3955(8) 0.091(2) Uani 0.492(15) 1 d P C 2
H53C H 0.2683 0.6266 0.4021 0.109 Uiso 0.492(15) 1 calc PR C 2
H53D H 0.4530 0.6183 0.4180 0.109 Uiso 0.492(15) 1 calc PR C 2
C54 C 0.3808(7) 0.5796(3) 0.3296(2) 0.136(2) Uani 1 1 d . . .
H54A H 0.2937 0.6218 0.3234 0.164 Uiso 0.508(15) 1 calc PR C 1
H54B H 0.4664 0.5994 0.3040 0.164 Uiso 0.508(15) 1 calc PR C 1
H54C H 0.3181 0.6236 0.3041 0.164 Uiso 0.492(15) 1 d PR C 2
H54D H 0.4911 0.5881 0.3214 0.164 Uiso 0.492(15) 1 d PR C 2
C55 C 0.3330(8) 0.4942(4) 0.3119(3) 0.152(2) Uani 1 1 d . C .
H55A H 0.2393 0.4970 0.2816 0.182 Uiso 1 1 calc R . .
H55B H 0.4159 0.4642 0.2899 0.182 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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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'
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
O1 Li1 N1 113.3(2) . . ?
O1 Li1 N3 118.47(19) . . ?
N1 Li1 N3 105.10(19) . . ?
O1 Li1 N2 110.68(19) . . ?
N1 Li1 N2 105.64(18) . . ?
N3 Li1 N2 102.43(19) . . ?
O1 Li1 Al1 174.96(18) . . ?
N1 Li1 Al1 66.32(13) . . ?
N3 Li1 Al1 66.00(12) . . ?
N2 Li1 Al1 65.17(12) . . ?
C1 Al1 C11 111.24(13) . . ?
C1 Al1 C21 115.72(12) . . ?
C11 Al1 C21 105.63(9) . . ?
C1 Al1 C31 115.86(12) . . ?
C11 Al1 C31 105.26(10) . . ?
C21 Al1 C31 101.99(9) . . ?
C1 Al1 Li1 176.06(13) . . ?
C11 Al1 Li1 64.84(10) . . ?
C21 Al1 Li1 66.71(10) . . ?
C31 Al1 Li1 65.76(10) . . ?
C2 C1 Al1 120.9(3) . . ?
C2 C1 H1A 107.1 . . ?
Al1 C1 H1A 107.1 . . ?
C2 C1 H1B 107.1 . . ?
Al1 C1 H1B 107.1 . . ?
H1A C1 H1B 106.8 . . ?
C3' C2 C1 142.1(7) . . ?
C1 C2 C3 109.7(4) . . ?
C3' C2 H2A 104.5 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C3' C2 H2B 73.5 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3' C2 H2C 101.5 . . ?
C1 C2 H2C 101.5 . . ?
C3 C2 H2C 142.4 . . ?
H2A C2 H2C 77.6 . . ?
C3' C2 H2D 101.5 . . ?
C1 C2 H2D 101.5 . . ?
C3 C2 H2D 89.6 . . ?
H2B C2 H2D 134.0 . . ?
H2C C2 H2D 104.6 . . ?
C4 C3 C2 111.5(4) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C2 C3 H4E 147.6 . . ?
H3A C3 H4E 72.8 . . ?
H3B C3 H4E 100.0 . . ?
C4 C3' C2 128.1(11) . . ?
C4 C3' H3'1 105.3 . . ?
C2 C3' H3'1 105.3 . . ?
C4 C3' H3'2 105.3 . . ?
C2 C3' H3'2 105.3 . . ?
H3'1 C3' H3'2 106.0 . . ?
C3' C4 H4A 139.9 . . ?
C3 C4 H4A 109.5 . . ?
C3' C4 H4B 109.7 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3' C4 H4C 64.1 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3' C4 H4D 109.5 . . ?
C3 C4 H4D 133.8 . . ?
H4A C4 H4D 58.3 . . ?
H4B C4 H4D 116.6 . . ?
H4C C4 H4D 52.1 . . ?
C3' C4 H4E 109.5 . . ?
C3 C4 H4E 62.2 . . ?
H4A C4 H4E 53.8 . . ?
H4B C4 H4E 101.8 . . ?
H4C C4 H4E 148.5 . . ?
H4D C4 H4E 109.5 . . ?
C3' C4 H2F 109.5 . . ?
C3 C4 H2F 116.1 . . ?
H4A C4 H2F 110.5 . . ?
H4C C4 H2F 101.4 . . ?
H4D C4 H2F 109.5 . . ?
H4E C4 H2F 109.5 . . ?
C15 N1 C11 119.6(2) . . ?
C15 N1 Li1 128.8(2) . . ?
C11 N1 Li1 111.61(19) . . ?
N1 C11 C12 118.3(2) . . ?
N1 C11 Al1 117.21(16) . . ?
C12 C11 Al1 124.5(2) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
N1 C15 C14 123.7(3) . . ?
N1 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C25 N2 C21 119.2(2) . . ?
C25 N2 Li1 126.3(2) . . ?
C21 N2 Li1 114.35(18) . . ?
N2 C21 C22 118.6(2) . . ?
N2 C21 Al1 113.75(15) . . ?
C22 C21 Al1 127.61(18) . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 118.6(2) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 118.3(2) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
N2 C25 C24 123.7(2) . . ?
N2 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C35 N3 C31 118.9(2) . . ?
C35 N3 Li1 128.3(2) . . ?
C31 N3 Li1 112.68(18) . . ?
N3 C31 C32 118.6(2) . . ?
N3 C31 Al1 115.53(16) . . ?
C32 C31 Al1 125.9(2) . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 118.5(3) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C33 118.5(3) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
N3 C35 C34 124.1(3) . . ?
N3 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
C45 O1 C42 108.9(2) . . ?
C45 O1 Li1 126.3(2) . . ?
C42 O1 Li1 121.95(19) . . ?
C43' C42 O1 111.3(5) . . ?
O1 C42 C43 105.3(3) . . ?
C43' C42 H42A 79.7 . . ?
O1 C42 H42A 110.7 . . ?
C43 C42 H42A 110.7 . . ?
C43' C42 H42B 130.2 . . ?
O1 C42 H42B 110.7 . . ?
C43 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C43' C42 H42C 109.4 . . ?
O1 C42 H42C 109.4 . . ?
C43 C42 H42C 83.2 . . ?
H42A C42 H42C 131.6 . . ?
C43' C42 H42D 109.4 . . ?
O1 C42 H42D 109.4 . . ?
C43 C42 H42D 136.9 . . ?
H42B C42 H42D 80.1 . . ?
H42C C42 H42D 108.0 . . ?
C44 C43 C42 103.5(4) . . ?
C44 C43 H43A 111.1 . . ?
C42 C43 H43A 111.1 . . ?
C44 C43 H43B 111.1 . . ?
C42 C43 H43B 111.1 . . ?
H43A C43 H43B 109.0 . . ?
C42 C43' C44 103.6(7) . . ?
C42 C43' H43C 111.0 . . ?
C44 C43' H43C 111.0 . . ?
C42 C43' H43D 111.0 . . ?
C44 C43' H43D 111.0 . . ?
H43C C43' H43D 109.0 . . ?
C43 C44 C45 104.7(3) . . ?
C45 C44 C43' 104.9(4) . . ?
C43 C44 H44A 110.8 . . ?
C45 C44 H44A 110.8 . . ?
C43' C44 H44A 82.8 . . ?
C43 C44 H44B 110.8 . . ?
C45 C44 H44B 110.8 . . ?
C43' C44 H44B 134.5 . . ?
H44A C44 H44B 108.9 . . ?
C43 C44 H44C 82.9 . . ?
C45 C44 H44C 110.8 . . ?
C43' C44 H44C 110.8 . . ?
H44A C44 H44C 130.6 . . ?
C43 C44 H44D 134.7 . . ?
C45 C44 H44D 110.8 . . ?
C43' C44 H44D 110.8 . . ?
H44B C44 H44D 82.1 . . ?
H44C C44 H44D 108.8 . . ?
O1 C45 C44 107.1(3) . . ?
O1 C45 H45A 110.3 . . ?
C44 C45 H45A 110.3 . . ?
O1 C45 H45B 110.3 . . ?
C44 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
C52 O2 C55 109.6(4) . . ?
O2 C52 C53 107.7(7) . . ?
O2 C52 C53' 105.9(7) . . ?
O2 C52 H52A 110.2 . . ?
C53 C52 H52A 110.2 . . ?
C53' C52 H52A 132.0 . . ?
O2 C52 H52B 110.2 . . ?
C53 C52 H52B 110.2 . . ?
C53' C52 H52B 87.0 . . ?
H52A C52 H52B 108.5 . . ?
O2 C52 H52C 110.6 . . ?
C53 C52 H52C 85.9 . . ?
C53' C52 H52C 110.6 . . ?
H52B C52 H52C 128.4 . . ?
O2 C52 H52D 110.6 . . ?
C53 C52 H52D 130.1 . . ?
C53' C52 H52D 110.6 . . ?
H52A C52 H52D 85.2 . . ?
H52C C52 H52D 108.7 . . ?
C52 C53 C54 101.4(8) . . ?
C52 C53 H53A 111.5 . . ?
C54 C53 H53A 111.5 . . ?
C52 C53 H53B 111.5 . . ?
C54 C53 H53B 111.5 . . ?
H53A C53 H53B 109.3 . . ?
C54 C53' C52 103.6(9) . . ?
C54 C53' H53C 111.0 . . ?
C52 C53' H53C 111.0 . . ?
C54 C53' H53D 111.0 . . ?
C52 C53' H53D 111.0 . . ?
H53C C53' H53D 109.0 . . ?
C55 C54 C53' 108.0(7) . . ?
C55 C54 C53 104.0(7) . . ?
C55 C54 H54A 110.9 . . ?
C53' C54 H54A 84.6 . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54B 110.9 . . ?
C53' C54 H54B 129.9 . . ?
C53 C54 H54B 110.9 . . ?
H54A C54 H54B 109.0 . . ?
C55 C54 H54C 110.1 . . ?
C53' C54 H54C 110.1 . . ?
C53 C54 H54C 134.0 . . ?
H54B C54 H54C 84.7 . . ?
C55 C54 H54D 110.1 . . ?
C53' C54 H54D 110.1 . . ?
C53 C54 H54D 86.9 . . ?
H54A C54 H54D 128.8 . . ?
H54C C54 H54D 108.4 . . ?
O2 C55 C54 109.5(4) . . ?
O2 C55 H55A 109.8 . . ?
C54 C55 H55A 109.8 . . ?
O2 C55 H55B 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.2 . . ?
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
Li1 O1 1.990(4) . ?
Li1 N1 2.039(4) . ?
Li1 N3 2.055(4) . ?
Li1 N2 2.059(4) . ?
Li1 Al1 3.032(4) . ?
Al1 C1 1.980(3) . ?
Al1 C11 2.008(3) . ?
Al1 C21 2.022(2) . ?
Al1 C31 2.024(2) . ?
C1 C2 1.472(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3' 1.466(13) . ?
C2 C3 1.643(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9899 . ?
C2 H2D 0.9900 . ?
C3 C4 1.378(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 H4E 1.2653 . ?
C3' C4 1.315(14) . ?
C3' H3'1 0.9900 . ?
C3' H3'2 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9801 . ?
C4 H4E 0.9800 . ?
C4 H2F 0.9799 . ?
N1 C15 1.345(3) . ?
N1 C11 1.361(3) . ?
C11 C12 1.410(3) . ?
C12 C13 1.389(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N2 C25 1.342(3) . ?
N2 C21 1.368(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N3 C35 1.344(3) . ?
N3 C31 1.366(3) . ?
C31 C32 1.400(3) . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.365(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
O1 C45 1.415(3) . ?
O1 C42 1.436(3) . ?
C42 C43' 1.406(10) . ?
C42 C43 1.498(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9899 . ?
C42 H42D 0.9899 . ?
C43 C44 1.460(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43' C44 1.549(12) . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?
C44 C45 1.505(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9899 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O2 C52 1.342(6) . ?
O2 C55 1.394(7) . ?
C52 C53 1.496(15) . ?
C52 C53' 1.544(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C53 C54 1.498(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53' C54 1.403(16) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54 C55 1.403(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
