#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001900.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_7001900
loop_
_publ_author_name
'Bullock, Thomas H.'
'Chan, Wesley T. K.'
'Wright, Dominic S.'
_publ_section_title
;
 Synergic anion and cation coordination using the tripodal aluminate
 anion [MeAl(2-py)3]− (py = 2-pyridyl)
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6709
_journal_page_last               6711
_journal_paper_doi               10.1039/b909933f
_journal_year                    2009
_chemical_formula_moiety
'C32 H30 Al2 Cl Li2 N6, C32 H30 Al3 N6, 2(C4 H8 O)'
_chemical_formula_sum            'C72 H76 Al5 Cl Li2 N12 O2'
_chemical_formula_weight         1325.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.1982(10)
_cell_angle_beta                 98.4430(11)
_cell_angle_gamma                104.4218(11)
_cell_formula_units_Z            1
_cell_length_a                   11.3535(3)
_cell_length_b                   11.9457(3)
_cell_length_c                   13.9801(4)
_cell_measurement_reflns_used    17174
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     1770.67(8)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20566
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.882
_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    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0578
_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)+(0.0549P)²+2.7998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                3783
_reflns_number_total             5076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909933f.txt
_cod_data_source_block           dw0851
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7001900
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.0000 0.0000 0.5000 0.0772(6) Uani 1 2 d S . .
Li1 Li 0.9885(6) 0.0884(5) 0.6553(4) 0.0373(14) Uani 1 1 d . . .
Al1 Al 0.95012(10) 0.19749(10) 0.86377(8) 0.0351(3) Uani 1 1 d . . .
C1 C 0.9282(4) 0.2626(4) 0.9984(3) 0.0530(11) Uani 1 1 d . . .
H1A H 0.8479 0.2182 1.0089 0.079 Uiso 1 1 calc R . .
H1B H 0.9308 0.3463 1.0049 0.079 Uiso 1 1 calc R . .
H1C H 0.9950 0.2557 1.0480 0.079 Uiso 1 1 calc R . .
N1 N 1.0936(3) 0.0544(3) 0.7732(2) 0.0366(7) Uani 1 1 d . . .
C11 C 1.0749(3) 0.1034(3) 0.8641(3) 0.0351(9) Uani 1 1 d . . .
C12 C 1.1458(4) 0.0882(4) 0.9489(3) 0.0547(12) Uani 1 1 d . . .
H12 H 1.1330 0.1203 1.0124 0.066 Uiso 1 1 calc R . .
C13 C 1.2346(5) 0.0270(5) 0.9421(4) 0.0734(15) Uani 1 1 d . . .
H13 H 1.2832 0.0186 1.0003 0.088 Uiso 1 1 calc R . .
C14 C 1.2512(5) -0.0211(4) 0.8498(4) 0.0646(13) Uani 1 1 d . . .
H14 H 1.3111 -0.0635 0.8426 0.078 Uiso 1 1 calc R . .
C15 C 1.1781(4) -0.0057(3) 0.7684(3) 0.0470(10) Uani 1 1 d . . .
H15 H 1.1883 -0.0401 0.7046 0.056 Uiso 1 1 calc R . .
N2 N 0.8094(3) 0.0474(2) 0.6782(2) 0.0355(7) Uani 1 1 d . . .
C21 C 0.7915(3) 0.0942(3) 0.7699(3) 0.0343(9) Uani 1 1 d . . .
C22 C 0.6699(4) 0.0743(3) 0.7846(3) 0.0447(10) Uani 1 1 d . . .
H22 H 0.6555 0.1051 0.8479 0.054 Uiso 1 1 calc R . .
C23 C 0.5701(4) 0.0112(4) 0.7098(3) 0.0500(11) Uani 1 1 d . . .
H23 H 0.4879 -0.0003 0.7212 0.060 Uiso 1 1 calc R . .
C24 C 0.5902(4) -0.0348(3) 0.6192(3) 0.0487(11) Uani 1 1 d . . .
H24 H 0.5229 -0.0790 0.5664 0.058 Uiso 1 1 calc R . .
C25 C 0.7104(4) -0.0152(3) 0.6067(3) 0.0417(10) Uani 1 1 d . . .
H25 H 0.7248 -0.0477 0.5438 0.050 Uiso 1 1 calc R . .
N3 N 1.0290(3) 0.2715(3) 0.6927(2) 0.0351(7) Uani 1 1 d . . .
C31 C 1.0128(3) 0.3185(3) 0.7848(3) 0.0357(9) Uani 1 1 d . . .
C32 C 1.0375(4) 0.4420(3) 0.8141(3) 0.0462(10) Uani 1 1 d . . .
H32 H 1.0288 0.4760 0.8785 0.055 Uiso 1 1 calc R . .
C33 C 1.0739(4) 0.5151(4) 0.7514(4) 0.0563(12) Uani 1 1 d . . .
H33 H 1.0893 0.5984 0.7719 0.068 Uiso 1 1 calc R . .
C34 C 1.0879(4) 0.4649(4) 0.6580(4) 0.0533(11) Uani 1 1 d . . .
H34 H 1.1121 0.5127 0.6128 0.064 Uiso 1 1 calc R . .
C35 C 1.0658(3) 0.3443(4) 0.6328(3) 0.0435(10) Uani 1 1 d . . .
H35 H 1.0772 0.3100 0.5693 0.052 Uiso 1 1 calc R . .
Al3 Al 0.5000 0.5000 0.5000 0.0272(3) Uani 1 2 d S . .
Al2 Al 0.46827(10) 0.65693(9) 0.71908(8) 0.0320(3) Uani 1 1 d . . .
C2 C 0.4522(4) 0.7482(4) 0.8441(3) 0.0461(10) Uani 1 1 d . . .
H2A H 0.4805 0.8330 0.8454 0.069 Uiso 1 1 calc R . .
H2B H 0.5029 0.7305 0.8993 0.069 Uiso 1 1 calc R . .
H2C H 0.3650 0.7269 0.8506 0.069 Uiso 1 1 calc R . .
N4 N 0.4272(3) 0.4201(3) 0.6103(2) 0.0389(8) Uani 1 1 d . . .
C41 C 0.4181(3) 0.4844(3) 0.7005(2) 0.0231(7) Uani 1 1 d . . .
C42 C 0.3728(3) 0.4252(3) 0.7694(3) 0.0383(9) Uani 1 1 d . . .
H42 H 0.3684 0.4702 0.8313 0.046 Uiso 1 1 calc R . .
C43 C 0.3339(4) 0.3041(4) 0.7519(3) 0.0436(10) Uani 1 1 d . . .
H43 H 0.3023 0.2653 0.8004 0.052 Uiso 1 1 calc R . .
C44 C 0.3417(4) 0.2398(3) 0.6620(3) 0.0429(10) Uani 1 1 d . . .
H44 H 0.3154 0.1556 0.6473 0.051 Uiso 1 1 calc R . .
C45 C 0.3882(3) 0.2992(3) 0.5940(3) 0.0349(9) Uani 1 1 d . . .
H45 H 0.3935 0.2540 0.5325 0.042 Uiso 1 1 calc R . .
N5 N 0.6516(3) 0.6222(3) 0.6045(2) 0.0380(8) Uani 1 1 d . . .
C51 C 0.6359(3) 0.6885(3) 0.6905(2) 0.0254(8) Uani 1 1 d . . .
C52 C 0.7385(4) 0.7703(3) 0.7532(3) 0.0397(9) Uani 1 1 d . . .
H52 H 0.7273 0.8167 0.8120 0.048 Uiso 1 1 calc R . .
C53 C 0.8560(4) 0.7873(3) 0.7338(3) 0.0472(11) Uani 1 1 d . . .
H53 H 0.9252 0.8439 0.7782 0.057 Uiso 1 1 calc R . .
C54 C 0.8705(4) 0.7201(4) 0.6482(3) 0.0456(10) Uani 1 1 d . . .
H54 H 0.9504 0.7292 0.6324 0.055 Uiso 1 1 calc R . .
C55 C 0.7683(3) 0.6395(3) 0.5857(3) 0.0392(9) Uani 1 1 d . . .
H55 H 0.7796 0.5937 0.5266 0.047 Uiso 1 1 calc R . .
N6 N 0.3889(3) 0.6191(3) 0.5085(2) 0.0339(7) Uani 1 1 d . . .
C61 C 0.3712(3) 0.6772(3) 0.5967(2) 0.0281(8) Uani 1 1 d . . .
C62 C 0.2923(3) 0.7491(3) 0.5946(3) 0.0368(9) Uani 1 1 d . . .
H62 H 0.2785 0.7881 0.6555 0.044 Uiso 1 1 calc R . .
C63 C 0.2332(3) 0.7660(3) 0.5071(3) 0.0426(10) Uani 1 1 d . . .
H63 H 0.1797 0.8158 0.5074 0.051 Uiso 1 1 calc R . .
C64 C 0.2540(4) 0.7086(3) 0.4191(3) 0.0428(10) Uani 1 1 d . . .
H64 H 0.2162 0.7192 0.3573 0.051 Uiso 1 1 calc R . .
C65 C 0.3300(3) 0.6361(3) 0.4225(3) 0.0358(9) Uani 1 1 d . . .
H65 H 0.3422 0.5955 0.3616 0.043 Uiso 1 1 calc R . .
O1 O 0.3823(7) 0.5284(6) 0.0160(6) 0.106(2) Uiso 0.60 1 d PD A 1
C71 C 0.2890(12) 0.4338(10) 0.0287(9) 0.110(3) Uiso 0.60 1 d PD A 1
H71A H 0.3196 0.3639 0.0336 0.132 Uiso 0.60 1 calc PR A 1
H71B H 0.2158 0.4107 -0.0262 0.132 Uiso 0.60 1 calc PR A 1
C72 C 0.2598(13) 0.4848(8) 0.1232(9) 0.103(4) Uiso 0.60 1 d PD A 1
H72A H 0.2904 0.4472 0.1757 0.123 Uiso 0.60 1 calc PR A 1
H72B H 0.1687 0.4678 0.1163 0.123 Uiso 0.60 1 calc PR A 1
C73 C 0.3173(8) 0.6141(6) 0.1527(5) 0.0413(16) Uiso 0.60 1 d PD A 1
H73A H 0.3818 0.6365 0.2141 0.050 Uiso 0.60 1 calc PR A 1
H73B H 0.2547 0.6576 0.1621 0.050 Uiso 0.60 1 calc PR A 1
C74 C 0.3731(7) 0.6357(6) 0.0636(5) 0.0517(16) Uiso 0.60 1 d PD A 1
H74A H 0.3194 0.6665 0.0190 0.062 Uiso 0.60 1 calc PR A 1
H74B H 0.4561 0.6941 0.0848 0.062 Uiso 0.60 1 calc PR A 1
O1' O 0.3053(11) 0.3947(9) 0.1109(7) 0.110(3) Uiso 0.40 1 d PD B 2
C71' C 0.3235(11) 0.4377(9) 0.0293(8) 0.0413(16) Uiso 0.40 1 d PD B 2
H71C H 0.2611 0.3823 -0.0272 0.050 Uiso 0.40 1 calc PR B 2
H71D H 0.4057 0.4310 0.0177 0.050 Uiso 0.40 1 calc PR B 2
C72' C 0.3199(19) 0.5604(11) 0.0210(12) 0.106(2) Uiso 0.40 1 d PD B 2
H72C H 0.2501 0.5608 -0.0304 0.127 Uiso 0.40 1 calc PR B 2
H72D H 0.3993 0.6097 0.0111 0.127 Uiso 0.40 1 calc PR B 2
C73' C 0.298(2) 0.5928(13) 0.1268(12) 0.103(4) Uiso 0.40 1 d PD B 2
H73D H 0.3759 0.6426 0.1724 0.123 Uiso 0.40 1 calc PR B 2
H73E H 0.2345 0.6363 0.1286 0.123 Uiso 0.40 1 calc PR B 2
C74' C 0.2549(12) 0.4782(9) 0.1543(10) 0.0517(16) Uiso 0.40 1 d PD B 2
H74D H 0.2769 0.4899 0.2273 0.062 Uiso 0.40 1 calc PR B 2
H74E H 0.1633 0.4490 0.1343 0.062 Uiso 0.40 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
Li1 Cl1 Li1 180.000(1) . 2_756 ?
N1 Li1 N2 105.9(3) . . ?
N1 Li1 N3 102.0(3) . . ?
N2 Li1 N3 98.4(3) . . ?
N1 Li1 Cl1 117.6(3) . . ?
N2 Li1 Cl1 111.9(3) . . ?
N3 Li1 Cl1 118.6(3) . . ?
C1 Al1 C11 113.30(18) . . ?
C1 Al1 C31 115.77(18) . . ?
C11 Al1 C31 103.10(15) . . ?
C1 Al1 C21 114.51(18) . . ?
C11 Al1 C21 107.46(15) . . ?
C31 Al1 C21 101.38(15) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 N1 C11 119.4(3) . . ?
C15 N1 Li1 126.3(3) . . ?
C11 N1 Li1 114.3(3) . . ?
N1 C11 C12 118.2(4) . . ?
N1 C11 Al1 116.4(3) . . ?
C12 C11 Al1 125.3(3) . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 117.7(4) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
N1 C15 C14 124.3(4) . . ?
N1 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
C25 N2 C21 119.3(3) . . ?
C25 N2 Li1 123.5(3) . . ?
C21 N2 Li1 117.0(3) . . ?
N2 C21 C22 117.8(3) . . ?
N2 C21 Al1 113.5(3) . . ?
C22 C21 Al1 128.5(3) . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 117.8(4) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
N2 C25 C24 123.8(4) . . ?
N2 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C35 N3 C31 119.3(3) . . ?
C35 N3 Li1 125.0(3) . . ?
C31 N3 Li1 115.7(3) . . ?
N3 C31 C32 118.4(4) . . ?
N3 C31 Al1 114.7(3) . . ?
C32 C31 Al1 126.9(3) . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 118.0(4) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
N3 C35 C34 123.9(4) . . ?
N3 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
N4 Al3 N4 180.000(1) . 2_666 ?
N4 Al3 N5 87.22(12) . 2_666 ?
N4 Al3 N5 92.78(12) 2_666 2_666 ?
N4 Al3 N5 92.78(12) . . ?
N4 Al3 N5 87.22(12) 2_666 . ?
N5 Al3 N5 180.000(1) 2_666 . ?
N4 Al3 N6 92.67(12) . . ?
N4 Al3 N6 87.33(12) 2_666 . ?
N5 Al3 N6 87.08(12) 2_666 . ?
N5 Al3 N6 92.92(12) . . ?
N4 Al3 N6 87.33(12) . 2_666 ?
N4 Al3 N6 92.67(12) 2_666 2_666 ?
N5 Al3 N6 92.92(12) 2_666 2_666 ?
N5 Al3 N6 87.08(12) . 2_666 ?
N6 Al3 N6 180.000(1) . 2_666 ?
C2 Al2 C41 116.67(16) . . ?
C2 Al2 C51 115.99(17) . . ?
C41 Al2 C51 102.29(14) . . ?
C2 Al2 C61 116.52(16) . . ?
C41 Al2 C61 101.24(14) . . ?
C51 Al2 C61 101.71(15) . . ?
Al2 C2 H2A 109.5 . . ?
Al2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C45 N4 C41 117.4(3) . . ?
C45 N4 Al3 119.4(2) . . ?
C41 N4 Al3 123.3(2) . . ?
C42 C41 N4 119.5(3) . . ?
C42 C41 Al2 124.2(3) . . ?
N4 C41 Al2 116.3(2) . . ?
C43 C42 C41 122.5(4) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 118.2(4) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
N4 C45 C44 123.4(3) . . ?
N4 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C55 N5 C51 118.3(3) . . ?
C55 N5 Al3 119.6(2) . . ?
C51 N5 Al3 122.1(2) . . ?
N5 C51 C52 118.9(3) . . ?
N5 C51 Al2 117.6(2) . . ?
C52 C51 Al2 123.5(3) . . ?
C53 C52 C51 122.6(4) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C54 118.0(4) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 H53 121.0 . . ?
C55 C54 C53 119.4(4) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
N5 C55 C54 122.9(4) . . ?
N5 C55 H55 118.6 . . ?
C54 C55 H55 118.6 . . ?
C65 N6 C61 118.6(3) . . ?
C65 N6 Al3 118.5(2) . . ?
C61 N6 Al3 122.9(2) . . ?
N6 C61 C62 118.7(3) . . ?
N6 C61 Al2 116.5(2) . . ?
C62 C61 Al2 124.7(3) . . ?
C63 C62 C61 122.3(3) . . ?
C63 C62 H62 118.8 . . ?
C61 C62 H62 118.8 . . ?
C62 C63 C64 118.1(4) . . ?
C62 C63 H63 120.9 . . ?
C64 C63 H63 120.9 . . ?
C65 C64 C63 118.8(4) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
N6 C65 C64 123.5(3) . . ?
N6 C65 H65 118.3 . . ?
C64 C65 H65 118.3 . . ?
C74 O1 C71 111.8(8) . . ?
O1 C71 C72 101.9(9) . . ?
O1 C71 H71A 111.4 . . ?
C72 C71 H71A 111.4 . . ?
O1 C71 H71B 111.4 . . ?
C72 C71 H71B 111.4 . . ?
H71A C71 H71B 109.3 . . ?
C71 C72 C73 111.2(9) . . ?
C71 C72 H72A 109.4 . . ?
C73 C72 H72A 109.4 . . ?
C71 C72 H72B 109.4 . . ?
C73 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C72 C73 C74 100.7(7) . . ?
C72 C73 H73A 111.6 . . ?
C74 C73 H73A 111.6 . . ?
C72 C73 H73B 111.6 . . ?
C74 C73 H73B 111.6 . . ?
H73A C73 H73B 109.4 . . ?
O1 C74 C73 106.5(6) . . ?
O1 C74 H74A 110.4 . . ?
C73 C74 H74A 110.4 . . ?
O1 C74 H74B 110.4 . . ?
C73 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
C71' O1' C74' 97.7(10) . . ?
O1' C71' C72' 123.1(11) . . ?
O1' C71' H71C 106.6 . . ?
C72' C71' H71C 106.6 . . ?
O1' C71' H71D 106.6 . . ?
C72' C71' H71D 106.6 . . ?
H71C C71' H71D 106.5 . . ?
C71' C72' C73' 93.2(11) . . ?
C71' C72' H72C 113.1 . . ?
C73' C72' H72C 113.1 . . ?
C71' C72' H72D 113.1 . . ?
C73' C72' H72D 113.1 . . ?
H72C C72' H72D 110.5 . . ?
C74' C73' C72' 104.8(12) . . ?
C74' C73' H73D 110.8 . . ?
C72' C73' H73D 110.8 . . ?
C74' C73' H73E 110.8 . . ?
C72' C73' H73E 110.8 . . ?
H73D C73' H73E 108.9 . . ?
O1' C74' C73' 112.5(12) . . ?
O1' C74' H74D 109.1 . . ?
C73' C74' H74D 109.1 . . ?
O1' C74' H74E 109.1 . . ?
C73' C74' H74E 109.1 . . ?
H74D C74' H74E 107.8 . . ?
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
Cl1 Li1 2.278(6) . ?
Cl1 Li1 2.278(6) 2_756 ?
Li1 N1 2.051(7) . ?
Li1 N2 2.055(7) . ?
Li1 N3 2.071(7) . ?
Al1 C1 1.981(4) . ?
Al1 C11 2.016(4) . ?
Al1 C31 2.024(4) . ?
Al1 C21 2.028(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C15 1.337(5) . ?
N1 C11 1.371(5) . ?
C11 C12 1.398(5) . ?
C12 C13 1.389(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N2 C25 1.345(5) . ?
N2 C21 1.371(5) . ?
C21 C22 1.394(5) . ?
C22 C23 1.376(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N3 C35 1.346(5) . ?
N3 C31 1.369(5) . ?
C31 C32 1.403(5) . ?
C32 C33 1.377(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
Al3 N4 2.115(3) . ?
Al3 N4 2.115(3) 2_666 ?
Al3 N5 2.117(3) 2_666 ?
Al3 N5 2.117(3) . ?
Al3 N6 2.123(3) . ?
Al3 N6 2.123(3) 2_666 ?
Al2 C2 1.948(4) . ?
Al2 C41 1.955(3) . ?
Al2 C51 1.960(4) . ?
Al2 C61 1.981(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N4 C45 1.367(5) . ?
N4 C41 1.387(4) . ?
C41 C42 1.378(5) . ?
C42 C43 1.369(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
N5 C55 1.362(5) . ?
N5 C51 1.378(4) . ?
C51 C52 1.382(5) . ?
C52 C53 1.374(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.374(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
N6 C65 1.361(4) . ?
N6 C61 1.372(4) . ?
C61 C62 1.388(5) . ?
C62 C63 1.378(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.367(5) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
O1 C74 1.372(7) . ?
O1 C71 1.400(9) . ?
C71 C72 1.474(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.475(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.511(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O1' C71' 1.353(9) . ?
O1' C74' 1.364(9) . ?
C71' C72' 1.500(9) . ?
C71' H71C 0.9900 . ?
C71' H71D 0.9900 . ?
C72' C73' 1.533(10) . ?
C72' H72C 0.9900 . ?
C72' H72D 0.9900 . ?
C73' C74' 1.473(10) . ?
C73' H73D 0.9900 . ?
C73' H73E 0.9900 . ?
C74' H74D 0.9900 . ?
C74' H74E 0.9900 . ?
