#------------------------------------------------------------------------------
#$Date: 2022-02-10 01:00:40 +0100 (jue 10 de feb de 2022) $
#$Revision: 272894 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/94/7709453.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_7709453
loop_
_publ_author_name
'Petrus, Rafał'
'Utko, Józef'
'Petrus, Joanna Katarzyna'
'Awashra, Mohammad'
'Lis, Tadeusz'
_publ_section_title
;
 Use of group 13 aryloxides for the synthesis of green chemicals and oxide
 materials
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03777C
_journal_year                    2022
_chemical_formula_moiety         '2(C54 H54 Al Li3 O18), 3(C7 H8)'
_chemical_formula_sum            'C64.5 H66 Al Li3 O18'
_chemical_formula_weight         1176.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                99.50(2)
_cell_angle_beta                 92.51(2)
_cell_angle_gamma                102.89(2)
_cell_formula_units_Z            2
_cell_length_a                   12.554(2)
_cell_length_b                   12.981(2)
_cell_length_c                   19.250(3)
_cell_measurement_reflns_used    51911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.596
_cell_measurement_theta_min      2.320
_cell_volume                     3005.4(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66491
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_min         2.335
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00072(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         10927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0465P)²+0.8540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10409
_reflns_number_total             10927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03777c2.cif
_cod_data_source_block           3A
_cod_original_formula_sum        'C64.50 H66 Al Li3 O18'
_cod_database_code               7709453
_shelx_shelxl_version_number     2014/7
_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   0.767
_shelx_estimated_absorpt_t_max   0.826
_oxdiff_exptl_absorpt_empirical_full_min 0.670
_oxdiff_exptl_absorpt_empirical_full_max 1.705
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.27607(2) 0.30892(2) 0.25551(2) 0.01807(8) Uani 1 1 d . . . . .
Li1 Li 0.36999(15) 0.15104(15) 0.16018(10) 0.0246(4) Uani 1 1 d . . . . .
Li2 Li 0.45110(15) 0.50191(15) 0.32808(10) 0.0254(4) Uani 1 1 d . . . . .
Li3 Li 0.50366(15) 0.33276(14) 0.24103(10) 0.0237(4) Uani 1 1 d . . . . .
O1 O 0.25699(6) 0.16087(6) 0.23321(4) 0.02018(15) Uani 1 1 d . . . . .
C1 C 0.18312(8) 0.08259(8) 0.25114(5) 0.0204(2) Uani 1 1 d . . . . .
C2 C 0.18099(9) -0.02438(9) 0.22046(6) 0.0244(2) Uani 1 1 d . . . . .
H2 H 0.2332 -0.0384 0.1881 0.029 Uiso 1 1 calc R U . . .
C3 C 0.10421(10) -0.10868(9) 0.23681(6) 0.0279(2) Uani 1 1 d . . . . .
H3 H 0.1050 -0.1801 0.2160 0.033 Uiso 1 1 calc R U . . .
C4 C 0.02499(10) -0.09119(9) 0.28344(6) 0.0289(2) Uani 1 1 d . . . . .
H4 H -0.0289 -0.1500 0.2931 0.035 Uiso 1 1 calc R U . . .
C5 C 0.02603(9) 0.01175(9) 0.31504(6) 0.0259(2) Uani 1 1 d . . . . .
H5 H -0.0272 0.0241 0.3470 0.031 Uiso 1 1 calc R U . . .
C6 C 0.10553(8) 0.09980(9) 0.30049(6) 0.0217(2) Uani 1 1 d . . . . .
C7 C 0.11206(8) 0.20711(9) 0.33889(5) 0.0212(2) Uani 1 1 d . . . . .
O2 O 0.18006(6) 0.28921(6) 0.33065(4) 0.02138(16) Uani 1 1 d . . . . .
O3 O 0.04055(6) 0.21543(6) 0.38661(4) 0.02635(17) Uani 1 1 d . . . . .
C8 C 0.04646(10) 0.32355(10) 0.42601(6) 0.0301(3) Uani 1 1 d . . . . .
H8A H 0.0331 0.3717 0.3934 0.036 Uiso 1 1 calc R U . . .
H8B H 0.1197 0.3539 0.4517 0.036 Uiso 1 1 calc R U . . .
C9 C -0.04077(11) 0.31206(11) 0.47710(7) 0.0365(3) Uani 1 1 d . . . . .
H9A H -0.0259 0.2649 0.5094 0.055 Uiso 1 1 calc R U . . .
H9B H -0.1126 0.2809 0.4509 0.055 Uiso 1 1 calc R U . . .
H9C H -0.0407 0.3829 0.5043 0.055 Uiso 1 1 calc R U . . .
O4 O 0.28784(6) 0.45529(6) 0.27951(4) 0.02098(15) Uani 1 1 d . . . . .
C10 C 0.20582(9) 0.50301(8) 0.28933(6) 0.0214(2) Uani 1 1 d . . . . .
C11 C 0.22322(9) 0.60310(9) 0.33509(6) 0.0260(2) Uani 1 1 d . . . . .
H11 H 0.2941 0.6360 0.3579 0.031 Uiso 1 1 calc R U . . .
C12 C 0.13843(10) 0.65361(9) 0.34703(7) 0.0311(3) Uani 1 1 d . . . . .
H12 H 0.1521 0.7210 0.3780 0.037 Uiso 1 1 calc R U . . .
C13 C 0.03270(10) 0.60799(10) 0.31468(7) 0.0325(3) Uani 1 1 d . . . . .
H13 H -0.0252 0.6432 0.3242 0.039 Uiso 1 1 calc R U . . .
C14 C 0.01391(10) 0.51148(9) 0.26901(6) 0.0285(2) Uani 1 1 d . . . . .
H14 H -0.0575 0.4801 0.2464 0.034 Uiso 1 1 calc R U . . .
C15 C 0.09918(9) 0.45849(9) 0.25526(6) 0.0230(2) Uani 1 1 d . . . . .
C16 C 0.07862(9) 0.35870(9) 0.20448(6) 0.0221(2) Uani 1 1 d . . . . .
O5 O 0.14315(6) 0.29822(6) 0.19512(4) 0.02135(16) Uani 1 1 d . . . . .
O6 O -0.01654(6) 0.33397(6) 0.16623(4) 0.02672(17) Uani 1 1 d . . . . .
C17 C -0.04121(10) 0.23431(9) 0.11460(6) 0.0294(2) Uani 1 1 d . . . . .
H17A H -0.0427 0.1721 0.1385 0.035 Uiso 1 1 calc R U . . .
H17B H 0.0151 0.2359 0.0801 0.035 Uiso 1 1 calc R U . . .
C18 C -0.15211(10) 0.22582(11) 0.07776(7) 0.0342(3) Uani 1 1 d . . . . .
H18A H -0.2076 0.2206 0.1121 0.051 Uiso 1 1 calc R U . . .
H18B H -0.1704 0.1616 0.0407 0.051 Uiso 1 1 calc R U . . .
H18C H -0.1504 0.2897 0.0565 0.051 Uiso 1 1 calc R U . . .
O7 O 0.36227(6) 0.31836(6) 0.18059(4) 0.01929(15) Uani 1 1 d . . . . .
C19 C 0.35878(8) 0.37496(8) 0.12795(6) 0.0204(2) Uani 1 1 d . . . . .
C20 C 0.40437(9) 0.48580(9) 0.14045(6) 0.0252(2) Uani 1 1 d . . . . .
H20 H 0.4331 0.5214 0.1869 0.030 Uiso 1 1 calc R U . . .
C21 C 0.40833(10) 0.54440(9) 0.08625(6) 0.0307(3) Uani 1 1 d . . . . .
H21 H 0.4406 0.6193 0.0958 0.037 Uiso 1 1 calc R U . . .
C22 C 0.36554(10) 0.49465(10) 0.01806(6) 0.0320(3) Uani 1 1 d . . . . .
H22 H 0.3701 0.5347 -0.0192 0.038 Uiso 1 1 calc R U . . .
C23 C 0.31646(9) 0.38664(9) 0.00532(6) 0.0272(2) Uani 1 1 d . . . . .
H23 H 0.2854 0.3526 -0.0409 0.033 Uiso 1 1 calc R U . . .
C24 C 0.31149(8) 0.32583(9) 0.05951(6) 0.0219(2) Uani 1 1 d . . . . .
C25 C 0.25752(9) 0.21031(9) 0.04274(5) 0.0220(2) Uani 1 1 d . . . . .
O8 O 0.27522(6) 0.14055(6) 0.07349(4) 0.02542(17) Uani 1 1 d . . . . .
O9 O 0.18250(6) 0.18779(6) -0.01313(4) 0.02627(17) Uani 1 1 d . . . . .
C26 C 0.12927(10) 0.07531(9) -0.03630(6) 0.0282(2) Uani 1 1 d . . . . .
H26A H 0.0980 0.0435 0.0038 0.034 Uiso 1 1 calc R U . . .
H26B H 0.1824 0.0348 -0.0562 0.034 Uiso 1 1 calc R U . . .
C27 C 0.03964(11) 0.07163(10) -0.09211(7) 0.0335(3) Uani 1 1 d . . . . .
H27A H -0.0118 0.1126 -0.0717 0.050 Uiso 1 1 calc R U . . .
H27B H 0.0005 -0.0031 -0.1094 0.050 Uiso 1 1 calc R U . . .
H27C H 0.0720 0.1030 -0.1315 0.050 Uiso 1 1 calc R U . . .
O10 O 0.40071(6) 0.32762(6) 0.31635(4) 0.01965(15) Uani 1 1 d . . . . .
C28 C 0.41237(8) 0.27724(9) 0.37135(5) 0.0208(2) Uani 1 1 d . . . . .
C29 C 0.43644(9) 0.17582(9) 0.35965(6) 0.0251(2) Uani 1 1 d . . . . .
H29 H 0.4432 0.1422 0.3129 0.030 Uiso 1 1 calc R U . . .
C30 C 0.45051(10) 0.12408(10) 0.41564(6) 0.0298(2) Uani 1 1 d . . . . .
H30 H 0.4673 0.0555 0.4068 0.036 Uiso 1 1 calc R U . . .
C31 C 0.44047(10) 0.17118(10) 0.48461(6) 0.0307(3) Uani 1 1 d . . . . .
H31 H 0.4513 0.1356 0.5228 0.037 Uiso 1 1 calc R U . . .
C32 C 0.41468(9) 0.26995(9) 0.49700(6) 0.0268(2) Uani 1 1 d . . . . .
H32 H 0.4063 0.3018 0.5439 0.032 Uiso 1 1 calc R U . . .
C33 C 0.40068(8) 0.32417(9) 0.44106(6) 0.0228(2) Uani 1 1 d . . . . .
C34 C 0.37823(8) 0.43216(9) 0.45705(5) 0.0234(2) Uani 1 1 d . . . . .
O11 O 0.41044(6) 0.50583(6) 0.42550(4) 0.02630(17) Uani 1 1 d . . . . .
O12 O 0.31826(6) 0.44278(6) 0.51243(4) 0.02754(17) Uani 1 1 d . . . . .
C35 C 0.29568(10) 0.54807(10) 0.53450(7) 0.0320(3) Uani 1 1 d . . . . .
H35A H 0.2558 0.5684 0.4954 0.038 Uiso 1 1 calc R U . . .
H35B H 0.3649 0.6032 0.5488 0.038 Uiso 1 1 calc R U . . .
C36 C 0.22657(11) 0.53902(12) 0.59605(7) 0.0390(3) Uani 1 1 d . . . . .
H36A H 0.2667 0.5178 0.6340 0.059 Uiso 1 1 calc R U . . .
H36B H 0.1580 0.4848 0.5809 0.059 Uiso 1 1 calc R U . . .
H36C H 0.2099 0.6086 0.6133 0.059 Uiso 1 1 calc R U . . .
O13 O 0.52197(6) 0.19966(6) 0.20040(4) 0.02298(16) Uani 1 1 d . . . . .
C37 C 0.59825(9) 0.14746(8) 0.20488(5) 0.0213(2) Uani 1 1 d . . . . .
C38 C 0.69611(9) 0.19499(9) 0.24945(6) 0.0268(2) Uani 1 1 d . . . . .
H38 H 0.7043 0.2650 0.2763 0.032 Uiso 1 1 calc R U . . .
C39 C 0.77940(9) 0.14257(10) 0.25495(6) 0.0295(2) Uani 1 1 d . . . . .
H39 H 0.8433 0.1767 0.2856 0.035 Uiso 1 1 calc R U . . .
C40 C 0.77096(10) 0.03977(10) 0.21592(6) 0.0293(2) Uani 1 1 d . . . . .
H40 H 0.8287 0.0040 0.2196 0.035 Uiso 1 1 calc R U . . .
C41 C 0.67749(9) -0.00875(9) 0.17201(6) 0.0257(2) Uani 1 1 d . . . . .
H41 H 0.6715 -0.0783 0.1451 0.031 Uiso 1 1 calc R U . . .
C42 C 0.59063(9) 0.04231(9) 0.16610(6) 0.0220(2) Uani 1 1 d . . . . .
C43 C 0.48997(9) -0.01410(8) 0.12118(6) 0.0223(2) Uani 1 1 d . . . . .
O14 O 0.40101(6) 0.00917(6) 0.12427(4) 0.02543(17) Uani 1 1 d . . . . .
O15 O 0.50337(6) -0.09814(6) 0.07432(4) 0.02776(17) Uani 1 1 d . . . . .
C44 C 0.40655(10) -0.15676(10) 0.02809(6) 0.0308(3) Uani 1 1 d . . . . .
H44A H 0.3729 -0.1065 0.0062 0.037 Uiso 1 1 calc R U . . .
H44B H 0.3516 -0.1968 0.0552 0.037 Uiso 1 1 calc R U . . .
C45 C 0.44366(10) -0.23288(9) -0.02759(6) 0.0289(2) Uani 1 1 d . . . . .
H45A H 0.4809 -0.2791 -0.0051 0.043 Uiso 1 1 calc R U . . .
H45B H 0.4944 -0.1920 -0.0559 0.043 Uiso 1 1 calc R U . . .
H45C H 0.3800 -0.2773 -0.0582 0.043 Uiso 1 1 calc R U . . .
O16 O 0.57271(6) 0.47505(6) 0.27412(4) 0.02291(16) Uani 1 1 d . . . . .
C46 C 0.64460(8) 0.53743(9) 0.24375(6) 0.0218(2) Uani 1 1 d . . . . .
C47 C 0.72008(9) 0.49428(9) 0.20192(6) 0.0257(2) Uani 1 1 d . . . . .
H47 H 0.7165 0.4195 0.1964 0.031 Uiso 1 1 calc R U . . .
C48 C 0.79824(9) 0.55700(10) 0.16908(6) 0.0284(2) Uani 1 1 d . . . . .
H48 H 0.8469 0.5250 0.1412 0.034 Uiso 1 1 calc R U . . .
C49 C 0.80650(9) 0.66765(10) 0.17659(6) 0.0295(2) Uani 1 1 d . . . . .
H49 H 0.8623 0.7115 0.1555 0.035 Uiso 1 1 calc R U . . .
C50 C 0.73303(9) 0.71196(9) 0.21476(6) 0.0272(2) Uani 1 1 d . . . . .
H50 H 0.7375 0.7868 0.2188 0.033 Uiso 1 1 calc R U . . .
C51 C 0.65083(9) 0.64946(9) 0.24825(6) 0.0232(2) Uani 1 1 d . . . . .
C52 C 0.56901(9) 0.69808(9) 0.28406(6) 0.0241(2) Uani 1 1 d . . . . .
O17 O 0.49869(6) 0.65565(6) 0.31913(4) 0.02557(17) Uani 1 1 d . . . . .
O18 O 0.57602(7) 0.79943(6) 0.27320(5) 0.03219(19) Uani 1 1 d . . . . .
C53 C 0.49242(12) 0.85170(10) 0.30044(8) 0.0382(3) Uani 1 1 d . . . . .
H53A H 0.5198 0.9305 0.3062 0.046 Uiso 1 1 calc R U . . .
H53B H 0.4761 0.8339 0.3475 0.046 Uiso 1 1 calc R U . . .
C54 C 0.38941(12) 0.81679(13) 0.25159(8) 0.0479(4) Uani 1 1 d . . . . .
H54A H 0.3356 0.8565 0.2697 0.072 Uiso 1 1 calc R U . . .
H54B H 0.3592 0.7396 0.2487 0.072 Uiso 1 1 calc R U . . .
H54C H 0.4062 0.8314 0.2044 0.072 Uiso 1 1 calc R U . . .
C55 C 0.19043(11) 0.07674(13) 0.55265(7) 0.0440(3) Uani 1 1 d . . . . .
C56 C 0.24382(11) 0.02594(14) 0.59677(8) 0.0483(4) Uani 1 1 d . . . . .
H56 H 0.2533 0.0527 0.6462 0.058 Uiso 1 1 calc R U . . .
C57 C 0.28318(12) -0.06239(14) 0.57023(9) 0.0524(4) Uani 1 1 d . . . . .
H57 H 0.3191 -0.0960 0.6014 0.063 Uiso 1 1 calc R U . . .
C58 C 0.27051(13) -0.10225(13) 0.49835(9) 0.0554(4) Uani 1 1 d . . . . .
H58 H 0.2991 -0.1619 0.4796 0.066 Uiso 1 1 calc R U . . .
C59 C 0.21514(14) -0.05348(13) 0.45381(9) 0.0547(4) Uani 1 1 d . . . . .
H59 H 0.2048 -0.0808 0.4045 0.066 Uiso 1 1 calc R U . . .
C60 C 0.17552(13) 0.03383(13) 0.48092(8) 0.0484(4) Uani 1 1 d . . . . .
H60 H 0.1371 0.0656 0.4500 0.058 Uiso 1 1 calc R U . . .
C61 C 0.15172(13) 0.17606(15) 0.58044(9) 0.0549(4) Uani 1 1 d . . . . .
H61A H 0.1800 0.2023 0.6300 0.082 Uiso 1 1 calc R U . . .
H61B H 0.0714 0.1590 0.5770 0.082 Uiso 1 1 calc R U . . .
H61C H 0.1786 0.2316 0.5524 0.082 Uiso 1 1 calc R U . . .
C62 C -0.0357(2) 0.4499(2) -0.03961(14) 0.0479(8) Uani 0.5 1 d G . P A -1
C63 C 0.0486(2) 0.42684(17) -0.00018(13) 0.0422(10) Uani 0.5 1 d G . P A -1
H63 H 0.0689 0.3604 -0.0130 0.051 Uiso 0.5 1 calc R U P A -1
C64 C 0.1033(2) 0.5010(2) 0.05796(13) 0.0563(10) Uani 0.5 1 d G . P A -1
H64 H 0.1609 0.4852 0.0849 0.068 Uiso 0.5 1 calc R U P A -1
C65 C 0.0737(3) 0.5982(2) 0.07666(15) 0.070(2) Uani 0.5 1 d G . P A -1
H65 H 0.1111 0.6489 0.1164 0.084 Uiso 0.5 1 calc R U P A -1
C66 C -0.0106(3) 0.62132(18) 0.03723(19) 0.0848(19) Uani 0.5 1 d G . P A -1
H66 H -0.0308 0.6878 0.0500 0.102 Uiso 0.5 1 calc R U P A -1
C67 C -0.0653(2) 0.5472(3) -0.02091(18) 0.0655(18) Uani 0.5 1 d G . P A -1
H67 H -0.1229 0.5630 -0.0479 0.079 Uiso 0.5 1 calc R U P A -1
C68 C -0.0982(5) 0.3725(5) -0.1026(3) 0.0619(14) Uani 0.5 1 d . . P A -1
H68A H -0.1017 0.2988 -0.0956 0.093 Uiso 0.5 1 calc R U P A -1
H68B H -0.0609 0.3849 -0.1452 0.093 Uiso 0.5 1 calc R U P A -1
H68C H -0.1726 0.3834 -0.1080 0.093 Uiso 0.5 1 calc R U P A -1
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'
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
_geom_angle_publ_flag
O7 Al1 O4 95.14(4) . . ?
O7 Al1 O1 87.47(4) . . ?
O4 Al1 O1 176.99(4) . . ?
O7 Al1 O10 89.83(4) . . ?
O4 Al1 O10 87.71(4) . . ?
O1 Al1 O10 93.81(4) . . ?
O7 Al1 O2 175.99(3) . . ?
O4 Al1 O2 88.33(4) . . ?
O1 Al1 O2 89.01(4) . . ?
O10 Al1 O2 92.32(4) . . ?
O7 Al1 O5 92.01(4) . . ?
O4 Al1 O5 88.72(4) . . ?
O1 Al1 O5 89.68(4) . . ?
O10 Al1 O5 176.12(3) . . ?
O2 Al1 O5 86.05(3) . . ?
O13 Li1 O8 142.35(11) . . ?
O13 Li1 O14 88.13(8) . . ?
O8 Li1 O14 90.97(8) . . ?
O13 Li1 O1 113.95(9) . . ?
O8 Li1 O1 99.23(9) . . ?
O14 Li1 O1 119.07(10) . . ?
O13 Li1 O7 86.87(8) . . ?
O8 Li1 O7 85.20(8) . . ?
O14 Li1 O7 166.21(11) . . ?
O1 Li1 O7 74.66(7) . . ?
O16 Li2 O11 137.95(11) . . ?
O16 Li2 O17 88.03(8) . . ?
O11 Li2 O17 104.48(9) . . ?
O16 Li2 O4 120.27(10) . . ?
O11 Li2 O4 96.07(9) . . ?
O17 Li2 O4 103.35(9) . . ?
O16 Li2 O10 85.07(8) . . ?
O11 Li2 O10 86.20(8) . . ?
O17 Li2 O10 169.17(11) . . ?
O4 Li2 O10 73.23(7) . . ?
O13 Li3 O16 145.49(11) . . ?
O13 Li3 O10 113.62(10) . . ?
O16 Li3 O10 93.57(9) . . ?
O13 Li3 O7 93.89(9) . . ?
O16 Li3 O7 111.68(10) . . ?
O10 Li3 O7 81.19(7) . . ?
C1 O1 Al1 130.81(7) . . ?
C1 O1 Li1 128.56(9) . . ?
Al1 O1 Li1 100.10(6) . . ?
O1 C1 C2 118.81(10) . . ?
O1 C1 C6 123.46(10) . . ?
C2 C1 C6 117.73(10) . . ?
C3 C2 C1 120.84(11) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.29(11) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.26(10) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.68(11) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.13(10) . . ?
C5 C6 C7 120.16(10) . . ?
C1 C6 C7 119.62(9) . . ?
O2 C7 O3 119.23(10) . . ?
O2 C7 C6 124.90(10) . . ?
O3 C7 C6 115.86(9) . . ?
C7 O2 Al1 129.05(7) . . ?
C7 O3 C8 116.43(9) . . ?
O3 C8 C9 106.48(10) . . ?
O3 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
O3 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 O4 Al1 126.15(7) . . ?
C10 O4 Li2 129.62(8) . . ?
Al1 O4 Li2 98.89(6) . . ?
O4 C10 C11 119.67(10) . . ?
O4 C10 C15 122.87(10) . . ?
C11 C10 C15 117.46(10) . . ?
C12 C11 C10 120.71(11) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.58(11) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 118.91(11) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.77(11) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 120.54(10) . . ?
C14 C15 C16 119.85(10) . . ?
C10 C15 C16 119.59(10) . . ?
O5 C16 O6 119.95(10) . . ?
O5 C16 C15 125.04(10) . . ?
O6 C16 C15 115.01(9) . . ?
C16 O5 Al1 125.80(7) . . ?
C16 O6 C17 117.11(9) . . ?
O6 C17 C18 106.64(10) . . ?
O6 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
O6 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O7 Al1 129.02(6) . . ?
C19 O7 Li3 121.53(8) . . ?
Al1 O7 Li3 93.82(6) . . ?
C19 O7 Li1 122.00(8) . . ?
Al1 O7 Li1 96.36(6) . . ?
Li3 O7 Li1 81.92(8) . . ?
O7 C19 C20 120.00(10) . . ?
O7 C19 C24 122.02(9) . . ?
C20 C19 C24 117.98(10) . . ?
C21 C20 C19 121.09(11) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.66(11) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.11(11) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 121.11(11) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 119.94(10) . . ?
C23 C24 C25 118.69(10) . . ?
C19 C24 C25 121.37(10) . . ?
O8 C25 O9 121.49(10) . . ?
O8 C25 C24 126.74(10) . . ?
O9 C25 C24 111.77(9) . . ?
C25 O8 Li1 130.32(9) . . ?
C25 O9 C26 115.97(9) . . ?
O9 C26 C27 106.23(9) . . ?
O9 C26 H26A 110.5 . . ?
C27 C26 H26A 110.5 . . ?
O9 C26 H26B 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 O10 Al1 127.64(6) . . ?
C28 O10 Li3 122.02(8) . . ?
Al1 O10 Li3 95.07(6) . . ?
C28 O10 Li2 121.31(8) . . ?
Al1 O10 Li2 96.88(6) . . ?
Li3 O10 Li2 82.75(8) . . ?
O10 C28 C29 120.02(10) . . ?
O10 C28 C33 121.57(10) . . ?
C29 C28 C33 118.41(10) . . ?
C30 C29 C28 120.64(11) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.90(11) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.29(11) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 120.77(11) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 119.96(10) . . ?
C32 C33 C34 119.01(10) . . ?
C28 C33 C34 120.98(10) . . ?
O11 C34 O12 122.02(10) . . ?
O11 C34 C33 125.75(10) . . ?
O12 C34 C33 112.22(9) . . ?
C34 O11 Li2 129.78(9) . . ?
C34 O12 C35 116.52(9) . . ?
O12 C35 C36 106.38(10) . . ?
O12 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
O12 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.6 . . ?
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 . . ?
C37 O13 Li3 135.15(9) . . ?
C37 O13 Li1 130.86(9) . . ?
Li3 O13 Li1 93.10(9) . . ?
O13 C37 C38 120.37(10) . . ?
O13 C37 C42 123.24(10) . . ?
C38 C37 C42 116.39(10) . . ?
C39 C38 C37 122.02(11) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 120.81(11) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 118.84(11) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 121.54(11) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C37 120.39(10) . . ?
C41 C42 C43 119.96(10) . . ?
C37 C42 C43 119.62(10) . . ?
O14 C43 O15 120.93(10) . . ?
O14 C43 C42 125.87(10) . . ?
O15 C43 C42 113.20(9) . . ?
C43 O14 Li1 128.18(9) . . ?
C43 O15 C44 115.67(9) . . ?
O15 C44 C45 106.86(9) . . ?
O15 C44 H44A 110.3 . . ?
C45 C44 H44A 110.3 . . ?
O15 C44 H44B 110.3 . . ?
C45 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O16 Li3 127.64(9) . . ?
C46 O16 Li2 131.70(9) . . ?
Li3 O16 Li2 93.09(9) . . ?
O16 C46 C47 120.05(10) . . ?
O16 C46 C51 123.31(10) . . ?
C47 C46 C51 116.62(10) . . ?
C48 C47 C46 122.31(11) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 120.38(11) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 119.13(11) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C49 C50 C51 121.82(11) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C46 119.66(10) . . ?
C50 C51 C52 120.14(10) . . ?
C46 C51 C52 120.12(10) . . ?
O17 C52 O18 120.96(10) . . ?
O17 C52 C51 126.84(10) . . ?
O18 C52 C51 112.18(10) . . ?
C52 O17 Li2 129.20(9) . . ?
C52 O18 C53 116.94(9) . . ?
O18 C53 C54 111.01(11) . . ?
O18 C53 H53A 109.4 . . ?
C54 C53 H53A 109.4 . . ?
O18 C53 H53B 109.4 . . ?
C54 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 117.74(16) . . ?
C60 C55 C61 120.34(14) . . ?
C56 C55 C61 121.91(14) . . ?
C57 C56 C55 121.37(15) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C58 120.17(15) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C59 118.99(18) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 120.30(16) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C55 121.39(14) . . ?
C59 C60 H60 119.3 . . ?
C55 C60 H60 119.3 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 120.0 . . ?
C63 C62 C68 122.3(3) . . ?
C67 C62 C68 117.7(3) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 H67 120.0 . . ?
C62 C67 H67 120.0 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
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 O7 1.8445(8) . ?
Al1 O4 1.8505(8) . ?
Al1 O1 1.8571(8) . ?
Al1 O10 1.8587(9) . ?
Al1 O2 1.9359(9) . ?
Al1 O5 1.9567(9) . ?
Li1 O13 1.952(2) . ?
Li1 O8 1.974(2) . ?
Li1 O14 1.986(2) . ?
Li1 O1 2.050(2) . ?
Li1 O7 2.167(2) . ?
Li2 O16 1.946(2) . ?
Li2 O11 1.961(2) . ?
Li2 O17 1.990(2) . ?
Li2 O4 2.129(2) . ?
Li2 O10 2.179(2) . ?
Li3 O13 1.843(2) . ?
Li3 O16 1.849(2) . ?
Li3 O10 1.984(2) . ?
Li3 O7 2.034(2) . ?
O1 C1 1.3172(13) . ?
C1 C2 1.4103(15) . ?
C1 C6 1.4175(15) . ?
C2 C3 1.3767(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.3993(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3707(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4150(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.4482(15) . ?
C7 O2 1.2456(13) . ?
C7 O3 1.3207(13) . ?
O3 C8 1.4655(14) . ?
C8 C9 1.5029(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O4 C10 1.3200(13) . ?
C10 C11 1.4109(16) . ?
C10 C15 1.4174(16) . ?
C11 C12 1.3780(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3984(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.3729(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.4079(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.4529(16) . ?
C16 O5 1.2470(13) . ?
C16 O6 1.3214(14) . ?
O6 C17 1.4585(14) . ?
C17 C18 1.5076(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O7 C19 1.3507(13) . ?
C19 C20 1.4007(16) . ?
C19 C24 1.4072(15) . ?
C20 C21 1.3853(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.3900(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.3760(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.4039(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.4764(15) . ?
C25 O8 1.2145(13) . ?
C25 O9 1.3469(13) . ?
O9 C26 1.4496(13) . ?
C26 C27 1.5085(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O10 C28 1.3520(13) . ?
C28 C29 1.4003(16) . ?
C28 C33 1.4073(16) . ?
C29 C30 1.3853(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.3904(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.3770(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.4054(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.4768(16) . ?
C34 O11 1.2196(14) . ?
C34 O12 1.3381(13) . ?
O12 C35 1.4562(15) . ?
C35 C36 1.5036(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O13 C37 1.2981(13) . ?
C37 C38 1.4216(16) . ?
C37 C42 1.4243(15) . ?
C38 C39 1.3780(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.3983(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.3770(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.4063(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.4707(16) . ?
C43 O14 1.2215(13) . ?
C43 O15 1.3426(13) . ?
O15 C44 1.4551(14) . ?
C44 C45 1.4973(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O16 C46 1.2994(13) . ?
C46 C47 1.4195(16) . ?
C46 C51 1.4267(15) . ?
C47 C48 1.3759(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.3994(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.3704(18) . ?
C49 H49 0.9500 . ?
C50 C51 1.4129(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.4616(16) . ?
C52 O17 1.2233(14) . ?
C52 O18 1.3502(13) . ?
O18 C53 1.4441(15) . ?
C53 C54 1.501(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.389(2) . ?
C55 C56 1.392(2) . ?
C55 C61 1.503(2) . ?
C56 C57 1.379(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.394(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.372(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C62 C68 1.502(6) . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Al1 O1 C1 -162.19(9) . . . . ?
O10 Al1 O1 C1 108.15(9) . . . . ?
O2 Al1 O1 C1 15.89(9) . . . . ?
O5 Al1 O1 C1 -70.16(9) . . . . ?
Li3 Al1 O1 C1 152.11(9) . . . . ?
Li1 Al1 O1 C1 -171.99(11) . . . . ?
Li2 Al1 O1 C1 120.67(9) . . . . ?
O7 Al1 O1 Li1 9.80(6) . . . . ?
O10 Al1 O1 Li1 -79.86(6) . . . . ?
O2 Al1 O1 Li1 -172.11(6) . . . . ?
O5 Al1 O1 Li1 101.83(6) . . . . ?
Li3 Al1 O1 Li1 -35.90(7) . . . . ?
Li2 Al1 O1 Li1 -67.33(9) . . . . ?
Al1 O1 C1 C2 173.49(7) . . . . ?
Li1 O1 C1 C2 3.59(15) . . . . ?
Al1 O1 C1 C6 -7.14(14) . . . . ?
Li1 O1 C1 C6 -177.04(10) . . . . ?
O1 C1 C2 C3 -179.03(10) . . . . ?
C6 C1 C2 C3 1.57(15) . . . . ?
C1 C2 C3 C4 0.92(17) . . . . ?
C2 C3 C4 C5 -1.99(17) . . . . ?
C3 C4 C5 C6 0.51(17) . . . . ?
C4 C5 C6 C1 2.00(16) . . . . ?
C4 C5 C6 C7 -174.43(10) . . . . ?
O1 C1 C6 C5 177.63(9) . . . . ?
C2 C1 C6 C5 -3.00(15) . . . . ?
O1 C1 C6 C7 -5.91(15) . . . . ?
C2 C1 C6 C7 173.46(9) . . . . ?
C5 C6 C7 O2 178.85(10) . . . . ?
C1 C6 C7 O2 2.40(16) . . . . ?
C5 C6 C7 O3 0.01(14) . . . . ?
C1 C6 C7 O3 -176.45(9) . . . . ?
O3 C7 O2 Al1 -167.67(7) . . . . ?
C6 C7 O2 Al1 13.52(15) . . . . ?
O2 C7 O3 C8 0.91(14) . . . . ?
C6 C7 O3 C8 179.82(9) . . . . ?
C7 O3 C8 C9 -179.20(10) . . . . ?
O7 Al1 O4 C10 129.06(8) . . . . ?
O10 Al1 O4 C10 -141.31(8) . . . . ?
O2 Al1 O4 C10 -48.93(8) . . . . ?
O5 Al1 O4 C10 37.16(8) . . . . ?
Li3 Al1 O4 C10 174.90(9) . . . . ?
Li1 Al1 O4 C10 137.73(9) . . . . ?
Li2 Al1 O4 C10 -156.03(11) . . . . ?
O7 Al1 O4 Li2 -74.91(6) . . . . ?
O10 Al1 O4 Li2 14.72(6) . . . . ?
O2 Al1 O4 Li2 107.10(6) . . . . ?
O5 Al1 O4 Li2 -166.81(6) . . . . ?
Li3 Al1 O4 Li2 -29.08(7) . . . . ?
Li1 Al1 O4 Li2 -66.24(9) . . . . ?
Al1 O4 C10 C11 152.49(8) . . . . ?
Li2 O4 C10 C11 3.90(15) . . . . ?
Al1 O4 C10 C15 -27.97(14) . . . . ?
Li2 O4 C10 C15 -176.56(10) . . . . ?
O4 C10 C11 C12 -178.96(10) . . . . ?
C15 C10 C11 C12 1.48(16) . . . . ?
C10 C11 C12 C13 0.13(18) . . . . ?
C11 C12 C13 C14 -1.18(19) . . . . ?
C12 C13 C14 C15 0.56(18) . . . . ?
C13 C14 C15 C10 1.09(17) . . . . ?
C13 C14 C15 C16 -177.40(11) . . . . ?
O4 C10 C15 C14 178.38(10) . . . . ?
C11 C10 C15 C14 -2.08(15) . . . . ?
O4 C10 C15 C16 -3.13(16) . . . . ?
C11 C10 C15 C16 176.42(9) . . . . ?
C14 C15 C16 O5 -170.06(10) . . . . ?
C10 C15 C16 O5 11.43(16) . . . . ?
C14 C15 C16 O6 10.40(15) . . . . ?
C10 C15 C16 O6 -168.11(9) . . . . ?
O6 C16 O5 Al1 -169.97(7) . . . . ?
C15 C16 O5 Al1 10.51(15) . . . . ?
O5 C16 O6 C17 0.61(14) . . . . ?
C15 C16 O6 C17 -179.83(9) . . . . ?
C16 O6 C17 C18 -179.16(9) . . . . ?
O4 Al1 O7 C19 -46.72(9) . . . . ?
O1 Al1 O7 C19 131.76(9) . . . . ?
O10 Al1 O7 C19 -134.41(8) . . . . ?
O5 Al1 O7 C19 42.18(9) . . . . ?
Li3 Al1 O7 C19 -136.78(11) . . . . ?
Li1 Al1 O7 C19 140.94(11) . . . . ?
Li2 Al1 O7 C19 -89.18(9) . . . . ?
O4 Al1 O7 Li3 90.06(6) . . . . ?
O1 Al1 O7 Li3 -91.46(6) . . . . ?
O10 Al1 O7 Li3 2.37(6) . . . . ?
O5 Al1 O7 Li3 178.95(6) . . . . ?
Li1 Al1 O7 Li3 -82.28(8) . . . . ?
Li2 Al1 O7 Li3 47.60(7) . . . . ?
O4 Al1 O7 Li1 172.34(6) . . . . ?
O1 Al1 O7 Li1 -9.18(6) . . . . ?
O10 Al1 O7 Li1 84.65(6) . . . . ?
O5 Al1 O7 Li1 -98.77(6) . . . . ?
Li3 Al1 O7 Li1 82.28(8) . . . . ?
Li2 Al1 O7 Li1 129.88(7) . . . . ?
Al1 O7 C19 C20 77.88(12) . . . . ?
Li3 O7 C19 C20 -48.83(13) . . . . ?
Li1 O7 C19 C20 -149.72(10) . . . . ?
Al1 O7 C19 C24 -102.96(11) . . . . ?
Li3 O7 C19 C24 130.34(11) . . . . ?
Li1 O7 C19 C24 29.45(14) . . . . ?
O7 C19 C20 C21 175.69(10) . . . . ?
C24 C19 C20 C21 -3.51(16) . . . . ?
C19 C20 C21 C22 0.93(18) . . . . ?
C20 C21 C22 C23 1.67(19) . . . . ?
C21 C22 C23 C24 -1.60(19) . . . . ?
C22 C23 C24 C19 -1.05(17) . . . . ?
C22 C23 C24 C25 179.83(11) . . . . ?
O7 C19 C24 C23 -175.64(9) . . . . ?
C20 C19 C24 C23 3.54(15) . . . . ?
O7 C19 C24 C25 3.46(15) . . . . ?
C20 C19 C24 C25 -177.36(10) . . . . ?
C23 C24 C25 O8 154.28(11) . . . . ?
C19 C24 C25 O8 -24.83(17) . . . . ?
C23 C24 C25 O9 -25.63(14) . . . . ?
C19 C24 C25 O9 155.26(10) . . . . ?
O9 C25 O8 Li1 -174.49(10) . . . . ?
C24 C25 O8 Li1 5.61(18) . . . . ?
O8 C25 O9 C26 -3.27(15) . . . . ?
C24 C25 O9 C26 176.65(9) . . . . ?
C25 O9 C26 C27 172.67(9) . . . . ?
O7 Al1 O10 C28 -140.21(8) . . . . ?
O4 Al1 O10 C28 124.64(9) . . . . ?
O1 Al1 O10 C28 -52.76(9) . . . . ?
O2 Al1 O10 C28 36.40(9) . . . . ?
Li3 Al1 O10 C28 -137.78(11) . . . . ?
Li1 Al1 O10 C28 -94.38(9) . . . . ?
Li2 Al1 O10 C28 138.94(11) . . . . ?
O7 Al1 O10 Li3 -2.43(6) . . . . ?
O4 Al1 O10 Li3 -97.58(6) . . . . ?
O1 Al1 O10 Li3 85.02(6) . . . . ?
O2 Al1 O10 Li3 174.18(6) . . . . ?
Li1 Al1 O10 Li3 43.39(7) . . . . ?
Li2 Al1 O10 Li3 -83.28(8) . . . . ?
O7 Al1 O10 Li2 80.85(6) . . . . ?
O4 Al1 O10 Li2 -14.30(6) . . . . ?
O1 Al1 O10 Li2 168.30(6) . . . . ?
O2 Al1 O10 Li2 -102.54(6) . . . . ?
Li3 Al1 O10 Li2 83.28(8) . . . . ?
Li1 Al1 O10 Li2 126.68(7) . . . . ?
Al1 O10 C28 C29 83.60(11) . . . . ?
Li3 O10 C28 C29 -44.26(14) . . . . ?
Li2 O10 C28 C29 -146.16(10) . . . . ?
Al1 O10 C28 C33 -96.27(11) . . . . ?
Li3 O10 C28 C33 135.87(10) . . . . ?
Li2 O10 C28 C33 33.98(13) . . . . ?
O10 C28 C29 C30 178.86(10) . . . . ?
C33 C28 C29 C30 -1.26(16) . . . . ?
C28 C29 C30 C31 0.38(18) . . . . ?
C29 C30 C31 C32 0.90(18) . . . . ?
C30 C31 C32 C33 -1.28(17) . . . . ?
C31 C32 C33 C28 0.38(16) . . . . ?
C31 C32 C33 C34 -177.14(10) . . . . ?
O10 C28 C33 C32 -179.24(9) . . . . ?
C29 C28 C33 C32 0.89(15) . . . . ?
O10 C28 C33 C34 -1.77(15) . . . . ?
C29 C28 C33 C34 178.36(9) . . . . ?
C32 C33 C34 O11 145.23(11) . . . . ?
C28 C33 C34 O11 -32.26(16) . . . . ?
C32 C33 C34 O12 -33.69(13) . . . . ?
C28 C33 C34 O12 148.82(10) . . . . ?
O12 C34 O11 Li2 -155.77(10) . . . . ?
C33 C34 O11 Li2 25.40(17) . . . . ?
O11 C34 O12 C35 -1.60(15) . . . . ?
C33 C34 O12 C35 177.37(9) . . . . ?
C34 O12 C35 C36 179.16(9) . . . . ?
O16 Li3 O13 C37 34.8(3) . . . . ?
O10 Li3 O13 C37 -104.26(13) . . . . ?
O7 Li3 O13 C37 173.66(9) . . . . ?
Li2 Li3 O13 C37 -90.7(4) . . . . ?
Li1 Li3 O13 C37 -169.58(14) . . . . ?
Al1 Li3 O13 C37 -147.16(10) . . . . ?
O16 Li3 O13 Li1 -155.57(19) . . . . ?
O10 Li3 O13 Li1 65.32(11) . . . . ?
O7 Li3 O13 Li1 -16.76(9) . . . . ?
Li2 Li3 O13 Li1 78.9(4) . . . . ?
Al1 Li3 O13 Li1 22.42(9) . . . . ?
Li3 O13 C37 C38 -0.61(17) . . . . ?
Li1 O13 C37 C38 -166.79(10) . . . . ?
Li3 O13 C37 C42 -179.88(11) . . . . ?
Li1 O13 C37 C42 13.94(16) . . . . ?
O13 C37 C38 C39 -179.23(10) . . . . ?
C42 C37 C38 C39 0.09(16) . . . . ?
C37 C38 C39 C40 0.56(18) . . . . ?
C38 C39 C40 C41 -0.35(18) . . . . ?
C39 C40 C41 C42 -0.50(17) . . . . ?
C40 C41 C42 C37 1.17(16) . . . . ?
C40 C41 C42 C43 -177.14(10) . . . . ?
O13 C37 C42 C41 178.37(10) . . . . ?
C38 C37 C42 C41 -0.93(15) . . . . ?
O13 C37 C42 C43 -3.31(15) . . . . ?
C38 C37 C42 C43 177.39(9) . . . . ?
C41 C42 C43 O14 161.45(11) . . . . ?
C37 C42 C43 O14 -16.87(16) . . . . ?
C41 C42 C43 O15 -18.04(14) . . . . ?
C37 C42 C43 O15 163.64(9) . . . . ?
O15 C43 O14 Li1 -155.55(10) . . . . ?
C42 C43 O14 Li1 25.00(17) . . . . ?
O14 C43 O15 C44 0.82(15) . . . . ?
C42 C43 O15 C44 -179.67(9) . . . . ?
C43 O15 C44 C45 169.96(9) . . . . ?
O13 Li3 O16 C46 45.6(2) . . . . ?
O10 Li3 O16 C46 -171.35(8) . . . . ?
O7 Li3 O16 C46 -89.41(12) . . . . ?
O13 Li3 O16 Li2 -162.41(19) . . . . ?
O10 Li3 O16 Li2 -19.34(9) . . . . ?
O7 Li3 O16 Li2 62.59(10) . . . . ?
Li3 O16 C46 C47 -33.35(15) . . . . ?
Li2 O16 C46 C47 -174.46(10) . . . . ?
Li3 O16 C46 C51 144.80(11) . . . . ?
Li2 O16 C46 C51 3.69(17) . . . . ?
O16 C46 C47 C48 -179.53(10) . . . . ?
C51 C46 C47 C48 2.20(16) . . . . ?
C46 C47 C48 C49 0.59(17) . . . . ?
C47 C48 C49 C50 -2.53(17) . . . . ?
C48 C49 C50 C51 1.62(17) . . . . ?
C49 C50 C51 C46 1.24(16) . . . . ?
C49 C50 C51 C52 -175.47(10) . . . . ?
O16 C46 C51 C50 178.73(10) . . . . ?
C47 C46 C51 C50 -3.06(15) . . . . ?
O16 C46 C51 C52 -4.57(16) . . . . ?
C47 C46 C51 C52 173.64(10) . . . . ?
C50 C51 C52 O17 -174.45(11) . . . . ?
C46 C51 C52 O17 8.86(17) . . . . ?
C50 C51 C52 O18 7.14(14) . . . . ?
C46 C51 C52 O18 -169.54(9) . . . . ?
O18 C52 O17 Li2 166.82(10) . . . . ?
C51 C52 O17 Li2 -11.46(18) . . . . ?
O17 C52 O18 C53 -4.31(16) . . . . ?
C51 C52 O18 C53 174.21(10) . . . . ?
C52 O18 C53 C54 -80.65(13) . . . . ?
C60 C55 C56 C57 1.6(2) . . . . ?
C61 C55 C56 C57 -177.14(13) . . . . ?
C55 C56 C57 C58 0.3(2) . . . . ?
C56 C57 C58 C59 -1.6(2) . . . . ?
C57 C58 C59 C60 1.1(2) . . . . ?
C58 C59 C60 C55 0.9(2) . . . . ?
C56 C55 C60 C59 -2.2(2) . . . . ?
C61 C55 C60 C59 176.60(14) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C68 C62 C63 C64 -179.5(5) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C68 C62 C67 C66 179.5(4) . . . . ?
