#------------------------------------------------------------------------------
#$Date: 2018-09-09 14:56:30 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/38/7103846.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_7103846
loop_
_publ_author_name
'García, Felipe'
'Haigh, Robert'
'McPartlin, Mary'
'Wright, Dominic S.'
_publ_section_title
;
 Synthesis and structure of [{MeAl(μ-PMes)(PMes)}2Li4]2·7thf,
 containing a [MeAl(μ-PMes)(PMes)]24- tetraanion (Mes = 2,4,6-Me3C6H2)
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   16
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2052
_journal_page_last               2053
_journal_paper_doi               10.1039/b305259a
_journal_year                    2003
_chemical_formula_sum            'C128.5 H184 Al4 Li8 O7 P8'
_chemical_formula_weight         2251.96
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 90.0630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1493(3)
_cell_length_b                   15.1393(2)
_cell_length_c                   28.7338(5)
_cell_measurement_reflns_used    53142
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      1.0
_cell_volume                     7025.1(2)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30091
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         3.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2414
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         6443
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.391
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1163P)²+20.7451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                5102
_reflns_number_total             6443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305259a.txt
_cod_data_source_block           mw0303
_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      P2/n
_cod_original_formula_sum        'C128.50 H184 Al4 Li8 O7 P8'
_cod_database_code               7103846
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y, -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 0.45645(12) 0.27018(13) 0.20742(7) 0.0527(6) Uani 1 1 d . A .
P1 P 0.37378(10) 0.33601(12) 0.26649(6) 0.0508(5) Uani 1 1 d . A .
P2 P 0.29984(10) 0.49318(12) 0.17078(6) 0.0467(5) Uani 1 1 d . . .
P3 P 0.52526(10) 0.38233(12) 0.16181(6) 0.0492(5) Uani 1 1 d . A .
P4 P 0.34612(12) 0.25956(12) 0.15020(6) 0.0567(6) Uani 1 1 d . . .
Al2 Al 0.39131(12) 0.40626(13) 0.12577(6) 0.0484(6) Uani 1 1 d . . .
C1 C 0.5273(5) 0.1715(5) 0.2305(3) 0.085(2) Uani 1 1 d . . .
H1A H 0.5505 0.1872 0.2609 0.128 Uiso 1 1 calc R . .
H1B H 0.5724 0.1610 0.2084 0.128 Uiso 1 1 calc R . .
H1C H 0.4938 0.1179 0.2335 0.128 Uiso 1 1 calc R . .
C2 C 0.4032(5) 0.4324(6) 0.0582(2) 0.073(2) Uani 1 1 d . . .
H2A H 0.3642 0.3959 0.0405 0.110 Uiso 1 1 calc R . .
H2B H 0.4599 0.4193 0.0483 0.110 Uiso 1 1 calc R . .
H2C H 0.3912 0.4950 0.0526 0.110 Uiso 1 1 calc R . .
C11 C 0.4315(4) 0.3430(5) 0.3221(2) 0.0566(19) Uani 1 1 d . A .
C12 C 0.4585(4) 0.4270(6) 0.3395(3) 0.067(2) Uani 1 1 d . . .
C13 C 0.5024(5) 0.4324(8) 0.3815(3) 0.092(3) Uani 1 1 d . . .
H13 H 0.5211 0.4885 0.3920 0.110 Uiso 1 1 calc R . .
C14 C 0.5190(6) 0.3603(11) 0.4076(3) 0.108(3) Uani 1 1 d . . .
C15 C 0.4940(6) 0.2780(9) 0.3918(3) 0.105(3) Uani 1 1 d . . .
H15 H 0.5071 0.2269 0.4096 0.127 Uiso 1 1 calc R . .
C16 C 0.4487(5) 0.2684(6) 0.3491(3) 0.078(2) Uani 1 1 d . . .
C17 C 0.4420(5) 0.5118(5) 0.3150(3) 0.074(2) Uani 1 1 d . . .
H17A H 0.4119 0.5001 0.2860 0.111 Uiso 1 1 calc R . .
H17B H 0.4946 0.5411 0.3079 0.111 Uiso 1 1 calc R . .
H17C H 0.4085 0.5502 0.3350 0.111 Uiso 1 1 calc R . .
C18 C 0.5671(8) 0.3635(12) 0.4543(4) 0.193(7) Uani 1 1 d . . .
H18A H 0.5732 0.3035 0.4666 0.290 Uiso 1 1 calc R . .
H18B H 0.5364 0.3997 0.4767 0.290 Uiso 1 1 calc R . .
H18C H 0.6219 0.3893 0.4492 0.290 Uiso 1 1 calc R . .
C19 C 0.4184(6) 0.1780(6) 0.3362(3) 0.095(3) Uani 1 1 d . . .
H19A H 0.4348 0.1356 0.3602 0.142 Uiso 1 1 calc R . .
H19B H 0.4425 0.1605 0.3063 0.142 Uiso 1 1 calc R . .
H19C H 0.3579 0.1788 0.3335 0.142 Uiso 1 1 calc R . .
C21 C 0.2798(4) 0.6038(5) 0.1466(3) 0.0581(19) Uani 1 1 d . . .
C22 C 0.2336(5) 0.6158(6) 0.1049(3) 0.068(2) Uani 1 1 d . . .
C23 C 0.2193(6) 0.7025(8) 0.0886(4) 0.098(3) Uani 1 1 d . . .
H23 H 0.1899 0.7095 0.0602 0.118 Uiso 1 1 calc R . .
C24 C 0.2450(9) 0.7764(8) 0.1111(6) 0.125(5) Uani 1 1 d . . .
C25 C 0.2898(7) 0.7640(7) 0.1511(5) 0.113(4) Uani 1 1 d . . .
H25 H 0.3107 0.8146 0.1667 0.136 Uiso 1 1 calc R . .
C26 C 0.3067(5) 0.6797(6) 0.1703(3) 0.074(2) Uani 1 1 d . . .
C27 C 0.1990(5) 0.5382(6) 0.0788(3) 0.079(3) Uani 1 1 d . . .
H27A H 0.2132 0.4835 0.0953 0.118 Uiso 1 1 calc R . .
H27B H 0.2225 0.5366 0.0474 0.118 Uiso 1 1 calc R . .
H27C H 0.1386 0.5437 0.0768 0.118 Uiso 1 1 calc R . .
C28 C 0.2265(10) 0.8676(8) 0.0914(6) 0.198(7) Uani 1 1 d . . .
H28A H 0.2498 0.9128 0.1120 0.297 Uiso 1 1 calc R . .
H28B H 0.1665 0.8758 0.0890 0.297 Uiso 1 1 calc R . .
H28C H 0.2514 0.8730 0.0604 0.297 Uiso 1 1 calc R . .
C29 C 0.3506(5) 0.6751(6) 0.2159(3) 0.094(3) Uani 1 1 d . . .
H29A H 0.3576 0.6132 0.2250 0.141 Uiso 1 1 calc R . .
H29B H 0.3181 0.7061 0.2396 0.141 Uiso 1 1 calc R . .
H29C H 0.4051 0.7031 0.2130 0.141 Uiso 1 1 calc R . .
C31 C 0.5658(4) 0.4781(4) 0.1945(2) 0.0471(17) Uani 1 1 d . A .
C32 C 0.5561(4) 0.5662(5) 0.1781(2) 0.0492(17) Uani 1 1 d . . .
C33 C 0.5851(4) 0.6372(5) 0.2039(3) 0.0588(19) Uani 1 1 d . . .
H33 H 0.5767 0.6953 0.1923 0.071 Uiso 1 1 calc R . .
C34 C 0.6259(4) 0.6267(5) 0.2461(3) 0.061(2) Uani 1 1 d . . .
C35 C 0.6396(4) 0.5412(6) 0.2604(2) 0.061(2) Uani 1 1 d . . .
H35 H 0.6703 0.5324 0.2883 0.073 Uiso 1 1 calc R . .
C36 C 0.6113(4) 0.4667(5) 0.2367(2) 0.0532(18) Uani 1 1 d . . .
C37 C 0.5177(4) 0.5862(5) 0.1317(2) 0.063(2) Uani 1 1 d . . .
H37A H 0.5003 0.5310 0.1168 0.094 Uiso 1 1 calc R . .
H37B H 0.5583 0.6162 0.1119 0.094 Uiso 1 1 calc R . .
H37C H 0.4694 0.6245 0.1361 0.094 Uiso 1 1 calc R . .
C38 C 0.6532(5) 0.7056(6) 0.2757(3) 0.087(3) Uani 1 1 d . . .
H38A H 0.6389 0.7606 0.2596 0.131 Uiso 1 1 calc R . .
H38B H 0.7132 0.7031 0.2806 0.131 Uiso 1 1 calc R . .
H38C H 0.6250 0.7036 0.3058 0.131 Uiso 1 1 calc R . .
C39 C 0.6304(4) 0.3769(5) 0.2559(2) 0.064(2) Uani 1 1 d . . .
H39A H 0.6069 0.3317 0.2354 0.096 Uiso 1 1 calc R . .
H39B H 0.6063 0.3712 0.2870 0.096 Uiso 1 1 calc R . .
H39C H 0.6905 0.3691 0.2578 0.096 Uiso 1 1 calc R . .
C41 C 0.3467(4) 0.1849(5) 0.0993(2) 0.0568(19) Uani 1 1 d . . .
C42 C 0.4003(5) 0.1138(5) 0.0937(3) 0.064(2) Uani 1 1 d . . .
C43 C 0.3955(6) 0.0587(5) 0.0553(3) 0.081(2) Uani 1 1 d . . .
H43 H 0.4338 0.0114 0.0524 0.097 Uiso 1 1 calc R . .
C44 C 0.3369(7) 0.0710(6) 0.0215(3) 0.087(3) Uani 1 1 d . . .
C45 C 0.2841(5) 0.1411(6) 0.0258(3) 0.079(2) Uani 1 1 d . . .
H45 H 0.2442 0.1510 0.0020 0.094 Uiso 1 1 calc R . .
C46 C 0.2865(5) 0.1983(5) 0.0634(3) 0.071(2) Uani 1 1 d . . .
C47 C 0.4675(6) 0.0956(5) 0.1275(3) 0.095(3) Uani 1 1 d . . .
H47A H 0.5002 0.0450 0.1167 0.143 Uiso 1 1 calc R . .
H47B H 0.4435 0.0821 0.1580 0.143 Uiso 1 1 calc R . .
H47C H 0.5034 0.1476 0.1301 0.143 Uiso 1 1 calc R . .
C48 C 0.3320(7) 0.0080(6) -0.0209(3) 0.117(4) Uani 1 1 d . . .
H48A H 0.2872 0.0271 -0.0416 0.175 Uiso 1 1 calc R . .
H48B H 0.3210 -0.0523 -0.0101 0.175 Uiso 1 1 calc R . .
H48C H 0.3847 0.0093 -0.0378 0.175 Uiso 1 1 calc R . .
C49 C 0.2237(5) 0.2717(6) 0.0663(3) 0.086(3) Uani 1 1 d . . .
H49A H 0.2329 0.3057 0.0949 0.129 Uiso 1 1 calc R . .
H49B H 0.1679 0.2465 0.0667 0.129 Uiso 1 1 calc R . .
H49C H 0.2297 0.3107 0.0393 0.129 Uiso 1 1 calc R . .
Li1 Li 0.6393(7) 0.3433(8) 0.1014(4) 0.063(3) Uani 1 1 d . . .
Li2 Li 0.4204(6) 0.4671(8) 0.2209(4) 0.055(3) Uani 1 1 d . . .
Li3 Li 0.2500 0.4438(10) 0.2500 0.045(4) Uani 1 2 d S . .
Li4 Li 0.2812(7) 0.3542(8) 0.3371(4) 0.060(3) Uani 1 1 d . . .
Li5 Li 0.2500 0.2346(13) 0.2500 0.123(10) Uani 1 2 d S . .
O1 O 0.6014(3) 0.3002(3) 0.04146(15) 0.0719(14) Uani 0.55(3) 1 d P A 1
C1Q C 0.6395(7) 0.3053(8) -0.0038(3) 0.131(4) Uani 0.55(3) 1 d P A 1
H1Q1 H 0.6979 0.2855 -0.0021 0.157 Uiso 0.55(3) 1 calc PR A 1
H1Q2 H 0.6384 0.3668 -0.0154 0.157 Uiso 0.55(3) 1 calc PR A 1
C2Q C 0.5903(13) 0.2454(19) -0.0359(6) 0.092(4) Uiso 0.55(3) 1 d P A 1
H2Q1 H 0.6216 0.1908 -0.0430 0.111 Uiso 0.55(3) 1 calc PR A 1
H2Q2 H 0.5771 0.2759 -0.0655 0.111 Uiso 0.55(3) 1 calc PR A 1
C3Q C 0.5112(12) 0.2244(19) -0.0086(7) 0.090(4) Uiso 0.55(3) 1 d P A 1
H3Q1 H 0.4671 0.2680 -0.0153 0.108 Uiso 0.55(3) 1 calc PR A 1
H3Q2 H 0.4906 0.1644 -0.0159 0.108 Uiso 0.55(3) 1 calc PR A 1
C4Q C 0.5400(12) 0.2308(14) 0.0415(6) 0.065(3) Uiso 0.55(3) 1 d P A 1
H4Q1 H 0.4933 0.2459 0.0623 0.078 Uiso 0.55(3) 1 calc PR A 1
H4Q2 H 0.5646 0.1742 0.0519 0.078 Uiso 0.55(3) 1 calc PR A 1
O1' O 0.6014(3) 0.3002(3) 0.04146(15) 0.0719(14) Uani 0.45(3) 1 d P A 2
C1Q' C 0.6395(7) 0.3053(8) -0.0038(3) 0.131(4) Uani 0.45(3) 1 d P A 2
H1Q3 H 0.6618 0.3652 -0.0095 0.157 Uiso 0.45(3) 1 calc PR A 2
H1Q4 H 0.6851 0.2619 -0.0065 0.157 Uiso 0.45(3) 1 calc PR A 2
C2Q' C 0.5753(16) 0.286(2) -0.0355(8) 0.092(4) Uiso 0.45(3) 1 d P A 2
H2Q3 H 0.5665 0.3373 -0.0560 0.111 Uiso 0.45(3) 1 calc PR A 2
H2Q4 H 0.5930 0.2356 -0.0554 0.111 Uiso 0.45(3) 1 calc PR A 2
C3Q' C 0.5048(14) 0.265(2) -0.0157(8) 0.090(4) Uiso 0.45(3) 1 d P A 2
H3Q3 H 0.4829 0.2090 -0.0285 0.108 Uiso 0.45(3) 1 calc PR A 2
H3Q4 H 0.4634 0.3122 -0.0209 0.108 Uiso 0.45(3) 1 calc PR A 2
C4Q' C 0.5228(14) 0.2555(17) 0.0345(7) 0.065(3) Uiso 0.45(3) 1 d P A 2
H4Q3 H 0.4787 0.2834 0.0534 0.078 Uiso 0.45(3) 1 calc PR A 2
H4Q4 H 0.5270 0.1924 0.0432 0.078 Uiso 0.45(3) 1 calc PR A 2
O2 O 0.7153(3) 0.2506(4) 0.11980(19) 0.0845(16) Uani 0.588(19) 1 d P A 1
C1R C 0.7217(11) 0.165(3) 0.0965(8) 0.206(7) Uiso 0.588(19) 1 d PD A 1
H1R1 H 0.7243 0.1723 0.0623 0.247 Uiso 0.588(19) 1 calc PR A 1
H1R2 H 0.6732 0.1272 0.1040 0.247 Uiso 0.588(19) 1 calc PR A 1
C2R C 0.7996(14) 0.1226(13) 0.1141(8) 0.124(5) Uiso 0.588(19) 1 d PD A 1
H2R1 H 0.7946 0.0574 0.1140 0.149 Uiso 0.588(19) 1 calc PR A 1
H2R2 H 0.8474 0.1397 0.0945 0.149 Uiso 0.588(19) 1 calc PR A 1
C3R C 0.8086(14) 0.1532(12) 0.1576(7) 0.115(5) Uiso 0.588(19) 1 d PD A 1
H3R1 H 0.8678 0.1641 0.1646 0.138 Uiso 0.588(19) 1 calc PR A 1
H3R2 H 0.7868 0.1101 0.1804 0.138 Uiso 0.588(19) 1 calc PR A 1
C4R C 0.7609(12) 0.2369(13) 0.1596(12) 0.160(5) Uiso 0.588(19) 1 d PD A 1
H4R1 H 0.7231 0.2352 0.1867 0.192 Uiso 0.588(19) 1 calc PR A 1
H4R2 H 0.7996 0.2869 0.1641 0.192 Uiso 0.588(19) 1 calc PR A 1
O2' O 0.7153(3) 0.2506(4) 0.11980(19) 0.0845(16) Uani 0.412(19) 1 d P A 2
C1R' C 0.7234(14) 0.167(4) 0.0980(11) 0.206(7) Uiso 0.412(19) 1 d PD A 2
H1R3 H 0.7637 0.1705 0.0722 0.247 Uiso 0.412(19) 1 calc PR A 2
H1R4 H 0.6693 0.1478 0.0853 0.247 Uiso 0.412(19) 1 calc PR A 2
C2R' C 0.753(2) 0.1033(17) 0.1341(11) 0.124(5) Uiso 0.412(19) 1 d PD A 2
H2R3 H 0.7092 0.0593 0.1412 0.149 Uiso 0.412(19) 1 calc PR A 2
H2R4 H 0.8029 0.0718 0.1233 0.149 Uiso 0.412(19) 1 calc PR A 2
C3R' C 0.770(2) 0.1523(17) 0.1717(9) 0.115(5) Uiso 0.412(19) 1 d PD A 2
H3R3 H 0.8276 0.1424 0.1821 0.138 Uiso 0.412(19) 1 calc PR A 2
H3R4 H 0.7321 0.1372 0.1976 0.138 Uiso 0.412(19) 1 calc PR A 2
C4R' C 0.7578(15) 0.2459(15) 0.1570(18) 0.160(5) Uiso 0.412(19) 1 d PD A 2
H4R3 H 0.7292 0.2788 0.1821 0.192 Uiso 0.412(19) 1 calc PR A 2
H4R4 H 0.8125 0.2739 0.1519 0.192 Uiso 0.412(19) 1 calc PR A 2
O3 O 0.7075(3) 0.4482(3) 0.08848(15) 0.0661(14) Uani 0.50 1 d PD A 3
C1S C 0.6997(5) 0.5065(5) 0.0497(2) 0.084(2) Uani 0.50 1 d PD A 3
H1S1 H 0.6425 0.5054 0.0374 0.101 Uiso 0.50 1 calc PR A 3
H1S2 H 0.7381 0.4890 0.0245 0.101 Uiso 0.50 1 calc PR A 3
C2S C 0.7213(12) 0.5983(8) 0.0677(5) 0.088(4) Uiso 0.50 1 d PD A 3
H2S1 H 0.7617 0.6272 0.0468 0.106 Uiso 0.50 1 calc PR A 3
H2S2 H 0.6710 0.6355 0.0693 0.106 Uiso 0.50 1 calc PR A 3
C3S C 0.7558(12) 0.5878(8) 0.1126(5) 0.086(4) Uiso 0.50 1 d PD A 3
H3S1 H 0.7226 0.6208 0.1357 0.104 Uiso 0.50 1 calc PR A 3
H3S2 H 0.8131 0.6111 0.1132 0.104 Uiso 0.50 1 calc PR A 3
C4S C 0.7558(5) 0.4892(5) 0.1244(2) 0.077(2) Uani 0.50 1 d PD A 3
H4S1 H 0.8130 0.4656 0.1245 0.093 Uiso 0.50 1 calc PR A 3
H4S2 H 0.7306 0.4788 0.1553 0.093 Uiso 0.50 1 calc PR A 3
O3' O 0.7075(3) 0.4482(3) 0.08848(15) 0.0661(14) Uani 0.50 1 d P A 4
C1S' C 0.6997(5) 0.5065(5) 0.0497(2) 0.084(2) Uani 0.50 1 d PD A 4
H1S3 H 0.6433 0.5319 0.0482 0.101 Uiso 0.50 1 calc PR A 4
H1S4 H 0.7110 0.4749 0.0202 0.101 Uiso 0.50 1 calc PR A 4
C2S' C 0.7647(11) 0.5798(10) 0.0580(5) 0.088(4) Uiso 0.50 1 d PD A 4
H2S3 H 0.8134 0.5706 0.0377 0.106 Uiso 0.50 1 calc PR A 4
H2S4 H 0.7407 0.6385 0.0510 0.106 Uiso 0.50 1 calc PR A 4
C3S' C 0.7881(11) 0.5750(9) 0.1048(5) 0.086(4) Uiso 0.50 1 d PD A 4
H3S3 H 0.7647 0.6256 0.1222 0.104 Uiso 0.50 1 calc PR A 4
H3S4 H 0.8492 0.5772 0.1075 0.104 Uiso 0.50 1 calc PR A 4
C4S' C 0.7558(5) 0.4892(5) 0.1244(2) 0.077(2) Uani 0.50 1 d PD A 4
H4S3 H 0.8024 0.4504 0.1336 0.093 Uiso 0.50 1 calc PR A 4
H4S4 H 0.7211 0.5005 0.1521 0.093 Uiso 0.50 1 calc PR A 4
C1T C 0.5904(9) -0.0776(9) 0.1941(5) 0.107(6) Uiso 0.50 1 d PG B 1
H1T H 0.5470 -0.0534 0.2124 0.129 Uiso 0.50 1 calc PR B 1
C2T C 0.6725(9) -0.0613(10) 0.2059(5) 0.212(15) Uiso 0.50 1 d PG B 1
H2T H 0.6852 -0.0260 0.2323 0.255 Uiso 0.50 1 calc PR B 1
C3T C 0.7360(8) -0.0967(9) 0.1791(6) 0.175(12) Uiso 0.50 1 d PG B 1
H3T H 0.7921 -0.0856 0.1873 0.210 Uiso 0.50 1 calc PR B 1
C4T C 0.7175(8) -0.1484(9) 0.1405(5) 0.142(9) Uiso 0.50 1 d PG B 1
H4T H 0.7609 -0.1725 0.1222 0.170 Uiso 0.50 1 calc PR B 1
C5T C 0.6354(9) -0.1646(9) 0.1287(5) 0.108(6) Uiso 0.50 1 d PG B 1
H5T H 0.6227 -0.1999 0.1023 0.129 Uiso 0.50 1 calc PR B 1
C6T C 0.5719(8) -0.1292(9) 0.1554(5) 0.131(9) Uiso 0.50 1 d PG B 1
C7T C 0.4992(16) -0.1417(17) 0.1441(10) 0.149(9) Uiso 0.50 1 d P B 1
H7T1 H 0.4627 -0.1099 0.1656 0.223 Uiso 0.50 1 calc PR B 1
H7T2 H 0.4868 -0.2050 0.1454 0.223 Uiso 0.50 1 calc PR B 1
H7T3 H 0.4903 -0.1200 0.1124 0.223 Uiso 0.50 1 calc PR B 1
C1T' C 0.6611(10) -0.1001(11) 0.1862(5) 0.109(6) Uiso 0.50 1 d PG C 2
H1T' H 0.6664 -0.0714 0.2155 0.131 Uiso 0.50 1 calc PR C 2
C2T' C 0.7315(8) -0.1266(12) 0.1622(6) 0.152(9) Uiso 0.50 1 d PG C 2
H2T' H 0.7848 -0.1161 0.1750 0.182 Uiso 0.50 1 calc PR C 2
C3T' C 0.7238(8) -0.1686(12) 0.1194(6) 0.135(8) Uiso 0.50 1 d PG C 2
H3T' H 0.7719 -0.1868 0.1029 0.162 Uiso 0.50 1 calc PR C 2
C4T' C 0.6458(11) -0.1840(10) 0.1006(5) 0.161(10) Uiso 0.50 1 d PG C 2
H4T' H 0.6405 -0.2127 0.0713 0.193 Uiso 0.50 1 calc PR C 2
C5T' C 0.5754(8) -0.1574(10) 0.1246(5) 0.087(5) Uiso 0.50 1 d PG C 2
H5T' H 0.5221 -0.1679 0.1118 0.105 Uiso 0.50 1 calc PR C 2
C6T' C 0.5831(8) -0.1154(11) 0.1674(5) 0.136(10) Uiso 0.50 1 d PG C 2
C7T' C 0.5171(16) -0.1073(18) 0.1920(10) 0.157(9) Uiso 0.50 1 d P C 2
H7T4 H 0.5310 -0.0794 0.2218 0.235 Uiso 0.50 1 calc PR C 2
H7T5 H 0.4932 -0.1658 0.1978 0.235 Uiso 0.50 1 calc PR C 2
H7T6 H 0.4770 -0.0706 0.1753 0.235 Uiso 0.50 1 calc PR C 2
C1U C 0.0472(9) 0.7850(9) 0.1610(5) 0.112(6) Uiso 0.50 1 d PG . .
H1U H 0.0745 0.7304 0.1667 0.135 Uiso 0.50 1 calc PR . .
C2U C 0.0574(10) 0.8551(13) 0.1917(5) 0.169(10) Uiso 0.50 1 d PG . .
H2U H 0.0916 0.8484 0.2184 0.202 Uiso 0.50 1 calc PR . .
C3U C 0.0176(12) 0.9349(11) 0.1834(6) 0.188(12) Uiso 0.50 1 d PG . .
H3U H 0.0246 0.9828 0.2043 0.226 Uiso 0.50 1 calc PR . .
C4U C -0.0324(11) 0.9447(9) 0.1443(7) 0.151(9) Uiso 0.50 1 d PG . .
H4U H -0.0596 0.9992 0.1386 0.181 Uiso 0.50 1 calc PR . .
C5U C -0.0426(9) 0.8746(11) 0.1136(5) 0.130(8) Uiso 0.50 1 d PG . .
H5U H -0.0768 0.8812 0.0869 0.156 Uiso 0.50 1 calc PR . .
C6U C -0.0028(9) 0.7947(9) 0.1219(5) 0.104(6) Uiso 0.50 1 d PG . .
C7U C -0.0241(15) 0.7382(16) 0.0893(8) 0.141(8) Uiso 0.50 1 d P . .
H7U1 H 0.0034 0.6815 0.0948 0.212 Uiso 0.50 1 calc PR . .
H7U2 H -0.0075 0.7613 0.0588 0.212 Uiso 0.50 1 calc PR . .
H7U3 H -0.0843 0.7297 0.0898 0.212 Uiso 0.50 1 calc PR . .
C1W C -0.0512(15) 0.0693(16) 0.0044(8) 0.124(7) Uiso 0.50 1 d P . .
H1W H -0.0853 0.1200 0.0079 0.149 Uiso 0.25 1 calc PR D 3
C2W C -0.0841(16) -0.0062(16) -0.0185(8) 0.128(7) Uiso 0.50 1 d P E .
H2W H -0.1394 -0.0085 -0.0298 0.154 Uiso 0.50 1 calc PR . .
C3W C -0.0329(12) -0.0719(14) -0.0227(7) 0.125(7) Uiso 0.50 1 d P . .
H3W H -0.0510 -0.1237 -0.0383 0.150 Uiso 0.50 1 calc PR E .
C1M C -0.0881(12) 0.1616(14) 0.0059(7) 0.100 Uiso 0.25 1 d PR E 4
H1MA H -0.0575 0.2048 0.0232 0.150 Uiso 0.25 1 d PR F 4
H1MB H -0.0942 0.1813 -0.0257 0.150 Uiso 0.25 1 d PR G 4
H1MC H -0.1418 0.1539 0.0196 0.150 Uiso 0.25 1 d PR H 4
O4 O 0.2500 0.1062(5) 0.2500 0.106(3) Uani 1 2 d SD . .
C1V C 0.2736(12) 0.0517(9) 0.2135(5) 0.143(6) Uani 1 1 d . . .
H1V2 H 0.309(17) 0.07(2) 0.195(11) 0.172 Uiso 0.50 1 d P . .
H1V1 H 0.178(14) -0.014(15) 0.187(8) 0.172 Uiso 0.50 1 d P . .
H1V3 H 0.353(16) 0.017(17) 0.241(9) 0.172 Uiso 0.50 1 d P . .
H1V4 H 0.266(18) 0.110(17) 0.188(9) 0.172 Uiso 0.50 1 d P . .
C2V C 0.306(2) -0.013(2) 0.2319(11) 0.150(10) Uiso 0.50 1 d P . .
H2V2 H 0.3674 -0.0071 0.2302 0.180 Uiso 0.50 1 calc PR A .
H2V1 H 0.2907 -0.0672 0.2144 0.180 Uiso 0.50 1 calc PR . .
C3V C 0.281(2) -0.023(2) 0.2807(10) 0.149(9) Uiso 0.50 1 d P . .
H3V2 H 0.3296 -0.0192 0.3019 0.179 Uiso 0.50 1 calc PR . .
H3V1 H 0.2522 -0.0796 0.2860 0.179 Uiso 0.50 1 calc PR . .
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'
P P 0.1023 0.0942 '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
C1 Al1 P1 113.5(3) . . ?
C1 Al1 P3 116.3(3) . . ?
P1 Al1 P3 110.57(10) . . ?
C1 Al1 P4 126.5(3) . . ?
P1 Al1 P4 95.67(9) . . ?
P3 Al1 P4 90.96(9) . . ?
C1 Al1 Li2 142.8(3) . . ?
P1 Al1 Li2 52.8(2) . . ?
P3 Al1 Li2 58.1(2) . . ?
P4 Al1 Li2 90.6(2) . . ?
C11 P1 Al1 110.9(2) . . ?
C11 P1 Li2 104.8(3) . . ?
Al1 P1 Li2 77.8(2) . . ?
C11 P1 Li4 66.4(3) . . ?
Al1 P1 Li4 161.4(3) . . ?
Li2 P1 Li4 120.8(4) . . ?
C11 P1 Li5 125.8(3) . . ?
Al1 P1 Li5 93.2(2) . . ?
Li2 P1 Li5 128.0(3) . . ?
Li4 P1 Li5 75.7(3) . . ?
C11 P1 Li3 120.2(3) . . ?
Al1 P1 Li3 124.04(9) . . ?
Li2 P1 Li3 69.0(3) . . ?
Li4 P1 Li3 68.1(3) . . ?
Li5 P1 Li3 75.3(4) . . ?
C21 P2 Al2 114.1(2) . . ?
C21 P2 Li2 120.5(4) . . ?
Al2 P2 Li2 74.6(2) . . ?
C21 P2 Li4 130.0(4) . 4_656 ?
Al2 P2 Li4 79.0(3) . 4_656 ?
Li2 P2 Li4 109.5(4) . 4_656 ?
C21 P2 Li3 123.6(4) . . ?
Al2 P2 Li3 121.8(3) . . ?
Li2 P2 Li3 71.2(2) . . ?
Li4 P2 Li3 70.4(4) 4_656 . ?
C31 P3 Al1 116.0(2) . . ?
C31 P3 Al2 114.5(2) . . ?
Al1 P3 Al2 85.76(9) . . ?
C31 P3 Li1 105.5(3) . . ?
Al1 P3 Li1 121.9(3) . . ?
Al2 P3 Li1 112.4(3) . . ?
C31 P3 Li2 62.1(3) . . ?
Al1 P3 Li2 72.9(2) . . ?
Al2 P3 Li2 68.9(2) . . ?
Li1 P3 Li2 164.9(4) . . ?
C41 P4 Al1 124.9(3) . . ?
C41 P4 Al2 109.1(2) . . ?
Al1 P4 Al2 85.13(9) . . ?
C41 P4 Li4 117.7(4) . 4_656 ?
Al1 P4 Li4 117.4(3) . 4_656 ?
Al2 P4 Li4 76.7(3) . 4_656 ?
C2 Al2 P2 118.9(2) . . ?
C2 Al2 P3 111.1(2) . . ?
P2 Al2 P3 114.03(9) . . ?
C2 Al2 P4 119.4(3) . . ?
P2 Al2 P4 99.32(9) . . ?
P3 Al2 P4 90.46(9) . . ?
C2 Al2 Li2 146.5(3) . . ?
P2 Al2 Li2 54.1(2) . . ?
P3 Al2 Li2 60.3(2) . . ?
P4 Al2 Li2 93.8(2) . . ?
C2 Al2 Li4 118.4(3) . 4_656 ?
P2 Al2 Li4 52.3(2) . 4_656 ?
P3 Al2 Li4 128.3(2) . 4_656 ?
P4 Al2 Li4 53.0(2) . 4_656 ?
Li2 Al2 Li4 84.3(3) . 4_656 ?
C16 C11 C12 117.5(7) . . ?
C16 C11 P1 122.2(6) . . ?
C12 C11 P1 120.3(6) . . ?
C16 C11 Li4 98.8(5) . . ?
C12 C11 Li4 100.2(5) . . ?
P1 C11 Li4 70.2(3) . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 C17 116.6(9) . . ?
C11 C12 C17 123.1(7) . . ?
C14 C13 C12 122.0(10) . . ?
C13 C14 C15 119.2(9) . . ?
C13 C14 C18 123.6(13) . . ?
C15 C14 C18 117.1(13) . . ?
C14 C15 C16 121.2(9) . . ?
C11 C16 C15 119.6(9) . . ?
C11 C16 C19 122.3(7) . . ?
C15 C16 C19 118.1(9) . . ?
C26 C21 C22 117.8(7) . . ?
C26 C21 P2 120.4(6) . . ?
C22 C21 P2 121.8(6) . . ?
C23 C22 C21 118.8(9) . . ?
C23 C22 C27 120.2(8) . . ?
C21 C22 C27 121.0(7) . . ?
C24 C23 C22 124.0(11) . . ?
C23 C24 C25 116.5(11) . . ?
C23 C24 C28 120.7(16) . . ?
C25 C24 C28 122.7(15) . . ?
C24 C25 C26 123.6(11) . . ?
C21 C26 C25 119.1(9) . . ?
C21 C26 C29 122.4(7) . . ?
C25 C26 C29 118.4(9) . . ?
C32 C31 C36 116.7(6) . . ?
C32 C31 P3 122.0(5) . . ?
C36 C31 P3 121.2(5) . . ?
C32 C31 Li2 93.5(5) . . ?
C36 C31 Li2 102.6(5) . . ?
P3 C31 Li2 76.5(3) . . ?
C33 C32 C31 120.8(6) . . ?
C33 C32 C37 117.3(6) . . ?
C31 C32 C37 121.8(6) . . ?
C32 C33 C34 122.5(7) . . ?
C35 C34 C33 116.5(7) . . ?
C35 C34 C38 121.4(7) . . ?
C33 C34 C38 122.1(8) . . ?
C34 C35 C36 124.2(7) . . ?
C35 C36 C31 119.0(6) . . ?
C35 C36 C39 119.1(7) . . ?
C31 C36 C39 121.8(6) . . ?
C42 C41 C46 116.6(7) . . ?
C42 C41 P4 124.7(6) . . ?
C46 C41 P4 118.7(6) . . ?
C43 C42 C41 121.7(8) . . ?
C43 C42 C47 116.7(8) . . ?
C41 C42 C47 121.6(7) . . ?
C44 C43 C42 121.4(8) . . ?
C43 C44 C45 118.3(8) . . ?
C43 C44 C48 120.6(10) . . ?
C45 C44 C48 121.1(10) . . ?
C44 C45 C46 122.5(9) . . ?
C45 C46 C41 119.5(8) . . ?
C45 C46 C49 119.0(8) . . ?
C41 C46 C49 121.4(7) . . ?
O2 Li1 O1 101.4(6) . . ?
O2 Li1 O3 106.4(6) . . ?
O1 Li1 O3 106.3(5) . . ?
O2 Li1 P3 115.6(5) . . ?
O1 Li1 P3 116.4(5) . . ?
O3 Li1 P3 109.9(5) . . ?
P2 Li2 C31 124.2(4) . . ?
P2 Li2 P1 101.3(4) . . ?
C31 Li2 P1 120.2(5) . . ?
P2 Li2 P3 101.8(4) . . ?
C31 Li2 P3 41.3(2) . . ?
P1 Li2 P3 98.1(4) . . ?
P2 Li2 Li3 55.6(2) . . ?
C31 Li2 Li3 176.7(6) . . ?
P1 Li2 Li3 57.6(3) . . ?
P3 Li2 Li3 135.6(5) . . ?
P2 Li2 Al2 51.3(2) . . ?
C31 Li2 Al2 83.5(3) . . ?
P1 Li2 Al2 101.1(4) . . ?
P3 Li2 Al2 50.75(19) . . ?
Li3 Li2 Al2 94.6(3) . . ?
P2 Li2 Al1 103.5(4) . . ?
C31 Li2 Al1 81.2(3) . . ?
P1 Li2 Al1 49.4(2) . . ?
P3 Li2 Al1 48.97(19) . . ?
Li3 Li2 Al1 95.7(4) . . ?
Al2 Li2 Al1 66.8(2) . . ?
P2 Li3 P2 145.6(6) 4_656 . ?
P2 Li3 P1 95.93(13) 4_656 4_656 ?
P2 Li3 P1 105.34(15) . 4_656 ?
P2 Li3 P1 105.34(15) 4_656 . ?
P2 Li3 P1 95.93(13) . . ?
P1 Li3 P1 103.1(5) 4_656 . ?
P2 Li3 Li4 54.2(2) 4_656 . ?
P2 Li3 Li4 149.7(3) . . ?
P1 Li3 Li4 89.8(4) 4_656 . ?
P1 Li3 Li4 54.5(3) . . ?
P2 Li3 Li4 149.7(3) 4_656 4_656 ?
P2 Li3 Li4 54.2(2) . 4_656 ?
P1 Li3 Li4 54.5(3) 4_656 4_656 ?
P1 Li3 Li4 89.8(4) . 4_656 ?
Li4 Li3 Li4 124.0(7) . 4_656 ?
P2 Li3 Li2 53.2(2) 4_656 4_656 ?
P2 Li3 Li2 121.8(3) . 4_656 ?
P1 Li3 Li2 53.4(2) 4_656 4_656 ?
P1 Li3 Li2 138.3(5) . 4_656 ?
Li4 Li3 Li2 88.4(3) . 4_656 ?
Li4 Li3 Li2 98.2(3) 4_656 4_656 ?
P2 Li3 Li2 121.8(3) 4_656 . ?
P2 Li3 Li2 53.2(2) . . ?
P1 Li3 Li2 138.3(5) 4_656 . ?
P1 Li3 Li2 53.4(2) . . ?
Li4 Li3 Li2 98.2(3) . . ?
Li4 Li3 Li2 88.4(3) 4_656 . ?
Li2 Li3 Li2 166.1(7) 4_656 . ?
P2 Li3 Li5 107.2(3) 4_656 . ?
P2 Li3 Li5 107.2(3) . . ?
P1 Li3 Li5 51.5(3) 4_656 . ?
P1 Li3 Li5 51.5(3) . . ?
Li4 Li3 Li5 62.0(4) . . ?
Li4 Li3 Li5 62.0(4) 4_656 . ?
Li2 Li3 Li5 97.0(4) 4_656 . ?
Li2 Li3 Li5 97.0(4) . . ?
C11 Li4 P2 124.0(5) . 4_656 ?
C11 Li4 P4 141.6(6) . 4_656 ?
P2 Li4 P4 93.7(4) 4_656 4_656 ?
C11 Li4 P1 43.4(2) . . ?
P2 Li4 P1 109.2(4) 4_656 . ?
P4 Li4 P1 122.2(5) 4_656 . ?
C11 Li4 Li3 92.9(4) . . ?
P2 Li4 Li3 55.5(3) 4_656 . ?
P4 Li4 Li3 104.5(4) 4_656 . ?
P1 Li4 Li3 57.4(3) . . ?
C11 Li4 Al2 164.8(5) . 4_656 ?
P2 Li4 Al2 48.8(2) 4_656 4_656 ?
P4 Li4 Al2 50.3(2) 4_656 4_656 ?
P1 Li4 Al2 146.9(4) . 4_656 ?
Li3 Li4 Al2 91.3(3) . 4_656 ?
C11 Li4 Li5 88.7(4) . . ?
P2 Li4 Li5 109.4(4) 4_656 . ?
P4 Li4 Li5 70.0(3) 4_656 . ?
P1 Li4 Li5 52.6(2) . . ?
Li3 Li4 Li5 63.4(4) . . ?
Al2 Li4 Li5 106.2(3) 4_656 . ?
O4 Li5 P1 126.8(4) . . ?
O4 Li5 P1 126.8(4) . 4_656 ?
P1 Li5 P1 106.4(7) . 4_656 ?
O4 Li5 Li4 125.4(4) . . ?
P1 Li5 Li4 51.8(3) . . ?
P1 Li5 Li4 85.7(5) 4_656 . ?
O4 Li5 Li4 125.4(4) . 4_656 ?
P1 Li5 Li4 85.7(5) . 4_656 ?
P1 Li5 Li4 51.8(3) 4_656 4_656 ?
Li4 Li5 Li4 109.3(7) . 4_656 ?
O4 Li5 Li3 180.000(2) . . ?
P1 Li5 Li3 53.2(4) . . ?
P1 Li5 Li3 53.2(4) 4_656 . ?
Li4 Li5 Li3 54.6(4) . . ?
Li4 Li5 Li3 54.6(4) 4_656 . ?
C1Q O1 C4Q 109.5(8) . . ?
C1Q O1 Li1 130.4(6) . . ?
C4Q O1 Li1 117.4(8) . . ?
O1 C1Q C2Q 107.1(9) . . ?
C1Q C2Q C3Q 104.3(14) . . ?
C4Q C3Q C2Q 102.6(14) . . ?
O1 C4Q C3Q 104.8(12) . . ?
C2Q' C3Q' C4Q' 106(2) . . ?
C4R O2 C1R 102.0(13) . . ?
C4R O2 Li1 132.4(9) . . ?
C1R O2 Li1 124.3(9) . . ?
O2 C1R C2R 106.4(18) . . ?
C3R C2R C1R 105.0(12) . . ?
C2R C3R C4R 105.9(12) . . ?
O2 C4R C3R 111.9(17) . . ?
C3R' C2R' C1R' 105.5(15) . . ?
C2R' C3R' C4R' 105.7(14) . . ?
C1S O3 C4S 110.0(6) . . ?
C1S O3 Li1 126.7(5) . . ?
C4S O3 Li1 121.2(5) . . ?
O3 C1S C2S 106.1(6) . . ?
C3S C2S C1S 107.3(8) . . ?
C2S C3S C4S 108.1(8) . . ?
O3 C4S C3S 105.3(6) . . ?
C2T C1T C6T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C7T C6T C5T 119.9(16) . . ?
C7T C6T C1T 120.1(16) . . ?
C5T C6T C1T 120.0 . . ?
C2T' C1T' C6T' 120.0 . . ?
C1T' C2T' C3T' 120.0 . . ?
C2T' C3T' C4T' 120.0 . . ?
C5T' C4T' C3T' 120.0 . . ?
C4T' C5T' C6T' 120.0 . . ?
C7T' C6T' C5T' 117.2(17) . . ?
C7T' C6T' C1T' 121.5(17) . . ?
C5T' C6T' C1T' 120.0 . . ?
C2U C1U C6U 120.0 . . ?
C3U C2U C1U 120.0 . . ?
C4U C3U C2U 120.0 . . ?
C3U C4U C5U 120.0 . . ?
C6U C5U C4U 120.0 . . ?
C7U C6U C5U 108.8(15) . . ?
C7U C6U C1U 131.2(15) . . ?
C5U C6U C1U 120.0 . . ?
C2W C1W C1M 127(2) . . ?
C2W C1W C3W 122(2) . 3 ?
C1M C1W C3W 109.4(19) . 3 ?
C3W C2W C1W 115(2) . . ?
C2W C3W C1W 123(2) . 3 ?
C1V O4 C1V 107.0(12) 4_656 . ?
C1V O4 Li5 126.5(6) 4_656 . ?
C1V O4 Li5 126.5(6) . . ?
C2V C1V O4 105.6(18) . . ?
C2V C1V C3V 65.9(16) . 4_656 ?
O4 C1V C3V 102.1(15) . 4_656 ?
C1V C2V C3V 112(3) . . ?
C2V C3V C1V 102(2) . 4_656 ?
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 C1 1.994(8) . ?
Al1 P1 2.379(2) . ?
Al1 P3 2.416(3) . ?
Al1 P4 2.428(3) . ?
Al1 Li2 3.061(12) . ?
P1 C11 1.851(7) . ?
P1 Li2 2.495(11) . ?
P1 Li4 2.537(11) . ?
P1 Li5 2.565(12) . ?
P1 Li3 2.623(9) . ?
P2 C21 1.842(7) . ?
P2 Al2 2.364(2) . ?
P2 Li2 2.453(11) . ?
P2 Li4 2.487(12) 4_656 ?
P2 Li3 2.528(5) . ?
P3 C31 1.846(7) . ?
P3 Al2 2.424(3) . ?
P3 Li1 2.600(11) . ?
P3 Li2 2.720(10) . ?
P4 C41 1.848(7) . ?
P4 Al2 2.441(3) . ?
P4 Li4 2.533(12) 4_656 ?
Al2 C2 1.991(7) . ?
Al2 Li2 2.922(11) . ?
Al2 Li4 3.086(11) 4_656 ?
C11 C16 1.400(10) . ?
C11 C12 1.434(10) . ?
C11 Li4 2.472(13) . ?
C12 C13 1.403(11) . ?
C12 C17 1.489(11) . ?
C13 C14 1.349(14) . ?
C14 C15 1.387(14) . ?
C14 C18 1.552(13) . ?
C15 C16 1.435(12) . ?
C16 C19 1.500(12) . ?
C21 C26 1.405(10) . ?
C21 C22 1.422(10) . ?
C22 C23 1.411(12) . ?
C22 C27 1.501(11) . ?
C23 C24 1.357(16) . ?
C24 C25 1.368(16) . ?
C24 C28 1.522(15) . ?
C25 C26 1.418(14) . ?
C26 C29 1.490(12) . ?
C31 C32 1.424(9) . ?
C31 C36 1.429(9) . ?
C31 Li2 2.473(12) . ?
C32 C33 1.387(9) . ?
C32 C37 1.502(9) . ?
C33 C34 1.386(10) . ?
C34 C35 1.376(10) . ?
C34 C38 1.532(10) . ?
C35 C36 1.394(10) . ?
C36 C39 1.498(9) . ?
C41 C42 1.390(10) . ?
C41 C46 1.431(10) . ?
C42 C43 1.385(11) . ?
C42 C47 1.482(11) . ?
C43 C44 1.367(12) . ?
C44 C45 1.368(12) . ?
C44 C48 1.549(11) . ?
C45 C46 1.386(10) . ?
C46 C49 1.506(11) . ?
Li1 O2 1.937(13) . ?
Li1 O1 1.941(12) . ?
Li1 O3 1.968(12) . ?
Li2 Li3 2.899(10) . ?
Li3 P2 2.528(5) 4_656 ?
Li3 P1 2.623(9) 4_656 ?
Li3 Li4 2.890(13) . ?
Li3 Li4 2.890(13) 4_656 ?
Li3 Li2 2.899(10) 4_656 ?
Li3 Li5 3.17(2) . ?
Li4 P2 2.487(12) 4_656 ?
Li4 P4 2.533(12) 4_656 ?
Li4 Al2 3.086(11) 4_656 ?
Li4 Li5 3.130(16) . ?
Li5 O4 1.94(2) . ?
Li5 P1 2.565(12) 4_656 ?
Li5 Li4 3.130(16) 4_656 ?
O1 C1Q 1.441(9) . ?
O1 C4Q 1.445(17) . ?
C1Q C2Q 1.52(2) . ?
C2Q C3Q 1.53(3) . ?
C3Q C4Q 1.52(2) . ?
C2Q' C3Q' 1.31(3) . ?
C3Q' C4Q' 1.48(3) . ?
O2 C4R 1.38(4) . ?
O2 C1R 1.47(4) . ?
C1R C2R 1.495(16) . ?
C2R C3R 1.342(17) . ?
C3R C4R 1.485(15) . ?
C1R' C2R' 1.494(19) . ?
C2R' C3R' 1.34(2) . ?
C3R' C4R' 1.492(18) . ?
O3 C1S 1.428(8) . ?
O3 C4S 1.433(8) . ?
C1S C2S 1.523(13) . ?
C2S C3S 1.412(15) . ?
C3S C4S 1.531(13) . ?
C2S' C3S' 1.397(15) . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C2T C3T 1.3900 . ?
C3T C4T 1.3900 . ?
C4T C5T 1.3900 . ?
C5T C6T 1.3900 . ?
C6T C7T 1.23(3) . ?
C1T' C2T' 1.3900 . ?
C1T' C6T' 1.3900 . ?
C2T' C3T' 1.3900 . ?
C3T' C4T' 1.3900 . ?
C4T' C5T' 1.3900 . ?
C5T' C6T' 1.3900 . ?
C6T' C7T' 1.28(3) . ?
C1U C2U 1.3900 . ?
C1U C6U 1.3900 . ?
C2U C3U 1.3900 . ?
C3U C4U 1.3900 . ?
C4U C5U 1.3900 . ?
C5U C6U 1.3900 . ?
C6U C7U 1.32(2) . ?
C1W C2W 1.42(3) . ?
C1W C1M 1.52(3) . ?
C1W C3W 1.46(3) 3 ?
C2W C3W 1.30(3) . ?
C3W C1W 1.46(3) 3 ?
O4 C1V 1.388(14) 4_656 ?
O4 C1V 1.388(14) . ?
C1V C2V 1.24(4) . ?
C1V C3V 1.45(3) 4_656 ?
C2V C3V 1.47(3) . ?
C3V C1V 1.45(3) 4_656 ?
