#------------------------------------------------------------------------------
#$Date: 2019-11-03 11:26:51 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/81/4128134.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_4128134
loop_
_publ_author_name
'Du, Shanshan'
'Yang, Jimin'
'Hu, Jingyuan'
'Chai, Zhengqi'
'Luo, Gen'
'Luo, Yi'
'Zhang, Wen-Xiong'
'Xi, Zhenfeng'
_publ_section_title
;
 Direct Functionalization of White Phosphorus to Cyclotetraphosphanes:
 Selective Formation of Four P-C Bonds.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6843
_journal_page_last               6847
_journal_paper_doi               10.1021/jacs.9b02628
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C32 H68 Al2 P4 Si4, 2(C16 H32 Li O4)'
_chemical_formula_sum            'C64 H132 Al2 Li2 O8 P4 Si4'
_chemical_formula_weight         1333.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2409(11)
_cell_length_b                   16.5648(11)
_cell_length_c                   22.3829(13)
_cell_measurement_reflns_used    7757
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.2470
_cell_measurement_theta_min      3.6780
_cell_volume                     8246.2(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     25.00  69.00   0.50    3.93    --   -9.20  19.00 -30.00   88
  2  ω    -10.00  33.00   0.50    3.93    --   -9.20 -82.00 120.00   86
  3  ω    -24.00   2.00   0.50    3.93    --   -9.20 -82.00  30.00   52
  4  ω    -64.00   1.00   0.50    3.93    --   -9.20  19.00 -30.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0251472000
_diffrn_orient_matrix_UB_12      -0.0262754000
_diffrn_orient_matrix_UB_13      -0.0013235000
_diffrn_orient_matrix_UB_21      -0.0192780000
_diffrn_orient_matrix_UB_22      0.0326161000
_diffrn_orient_matrix_UB_23      0.0074317000
_diffrn_orient_matrix_UB_31      -0.0036236000
_diffrn_orient_matrix_UB_32      0.0090028000
_diffrn_orient_matrix_UB_33      -0.0307620000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35200
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.75
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7974
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1174P)²+7.9390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2225
_reflns_number_gt                5502
_reflns_number_total             7974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b02628_si_002.cif
_cod_data_source_block           2a
_cod_database_code               4128134
_chemical_oxdiff_formula         'C1 H1 O1 P1 Li1 Al1 Si1'
_reflns_odcompleteness_completeness 97.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C15(H15a,H15b), C17(H17a,H17b), C18(H18a,H18b), C19(H19a,
 H19b), C20(H20a,H20b), C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b),
 C24(H24a,H24b), C25(H25a,H25b), C26(H26a,H26b), C27(H27a,H27b), C28(H28a,H28b),
  C29(H29a,H29b), C30(H30a,H30b), C31(H31a,H31b), C32(H32a,H32b)
3.b Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,
 H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
 C14(H14a,H14b,H14c), C16(H16a,H16b,H16c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.374
_oxdiff_exptl_absorpt_empirical_full_min 0.829
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Al1 Al 0.02117(5) 0.78477(7) 1.03543(5) 0.0432(3) Uani 1 d . .
Li1 Li 0.7392(3) 0.9682(5) 0.7632(3) 0.0648(19) Uani 1 d . .
P1 P 0.05900(4) 0.95822(6) 1.02674(4) 0.0336(2) Uani 1 d . .
P2 P -0.04100(4) 0.94498(5) 1.04172(4) 0.0360(2) Uani 1 d . .
Si1 Si 0.15081(4) 0.83729(7) 0.97647(5) 0.0433(3) Uani 1 d . .
Si2 Si -0.12655(5) 0.80428(8) 1.01883(7) 0.0680(4) Uani 1 d . .
O1 O 0.75750(18) 0.8560(2) 0.77289(16) 0.0907(12) Uani 1 d . .
O2 O 0.69196(19) 0.9976(3) 0.83196(17) 0.1001(13) Uani 1 d . .
O3 O 0.68854(19) 0.9767(2) 0.69451(16) 0.0953(13) Uani 1 d . .
O4 O 0.81336(13) 1.0257(2) 0.76110(12) 0.0682(9) Uani 1 d . .
C1 C 0.06990(14) 0.8641(2) 0.98297(14) 0.0351(7) Uani 1 d . .
C2 C 0.02964(15) 0.8614(2) 0.92832(15) 0.0394(8) Uani 1 d . .
C3 C -0.02970(16) 0.8520(2) 0.93773(17) 0.0433(8) Uani 1 d . .
C4 C -0.05148(15) 0.8471(2) 1.00181(17) 0.0423(8) Uani 1 d . .
C5 C 0.18304(18) 0.8181(3) 1.05264(18) 0.0625(12) Uani 1 d . .
H5A H 0.1775 0.8651 1.0772 0.094 Uiso 1 calc GR .
H5B H 0.2252 0.8065 1.0492 0.094 Uiso 1 calc GR .
H5C H 0.1629 0.7729 1.0706 0.094 Uiso 1 calc GR .
C6 C 0.20004(18) 0.9162(3) 0.9399(2) 0.0651(12) Uani 1 d . .
H6A H 0.1885 0.9224 0.8988 0.098 Uiso 1 calc GR .
H6B H 0.2413 0.8995 0.9420 0.098 Uiso 1 calc GR .
H6C H 0.1953 0.9668 0.9603 0.098 Uiso 1 calc GR .
C7 C 0.16359(19) 0.7414(3) 0.9325(2) 0.0694(13) Uani 1 d . .
H7A H 0.1503 0.6959 0.9556 0.104 Uiso 1 calc GR .
H7B H 0.2056 0.7359 0.9238 0.104 Uiso 1 calc GR .
H7C H 0.1413 0.7438 0.8959 0.104 Uiso 1 calc GR .
C8 C -0.1333(4) 0.7906(6) 1.1012(3) 0.159(4) Uani 1 d . .
H8A H -0.1028 0.7539 1.1147 0.238 Uiso 1 calc GR .
H8B H -0.1723 0.7690 1.1105 0.238 Uiso 1 calc GR .
H8C H -0.1283 0.8417 1.1207 0.238 Uiso 1 calc GR .
C9 C -0.1924(2) 0.8675(4) 0.9918(5) 0.147(4) Uani 1 d . .
H9A H -0.1784 0.9201 0.9806 0.221 Uiso 1 calc GR .
H9B H -0.2215 0.8723 1.0232 0.221 Uiso 1 calc GR .
H9C H -0.2106 0.8418 0.9578 0.221 Uiso 1 calc GR .
C10 C -0.1393(2) 0.7010(3) 0.9878(3) 0.0864(17) Uani 1 d . .
H10A H -0.1398 0.7035 0.9450 0.130 Uiso 1 calc GR .
H10B H -0.1772 0.6806 1.0019 0.130 Uiso 1 calc GR .
H10C H -0.1076 0.6658 1.0007 0.130 Uiso 1 calc GR .
C11 C 0.05712(18) 0.8765(3) 0.86745(16) 0.0539(10) Uani 1 d . .
H11A H 0.0797 0.9259 0.8684 0.081 Uiso 1 calc GR .
H11B H 0.0258 0.8807 0.8382 0.081 Uiso 1 calc GR .
H11C H 0.0833 0.8326 0.8573 0.081 Uiso 1 calc GR .
C12 C -0.0765(2) 0.8502(3) 0.8882(2) 0.0695(13) Uani 1 d . .
H12A H -0.0978 0.7997 0.8894 0.104 Uiso 1 calc GR .
H12B H -0.0570 0.8559 0.8502 0.104 Uiso 1 calc GR .
H12C H -0.1044 0.8938 0.8937 0.104 Uiso 1 calc GR .
C13 C 0.0261(2) 0.6694(3) 1.0087(3) 0.0665(13) Uani 1 d . .
H13A H 0.0664 0.6507 1.0180 0.080 Uiso 1 calc R .
H13B H -0.0012 0.6388 1.0338 0.080 Uiso 1 calc R .
C14 C 0.0139(3) 0.6461(4) 0.9474(3) 0.099(2) Uani 1 d . .
H14A H 0.0442 0.6683 0.9217 0.149 Uiso 1 calc GR .
H14B H -0.0249 0.6662 0.9358 0.149 Uiso 1 calc GR .
H14C H 0.0142 0.5883 0.9443 0.149 Uiso 1 calc GR .
C15 C 0.0352(2) 0.7937(3) 1.12401(18) 0.0613(12) Uani 1 d . .
H15A H 0.0682 0.8310 1.1300 0.074 Uiso 1 calc R .
H15B H -0.0003 0.8183 1.1414 0.074 Uiso 1 calc R .
C16 C 0.0490(3) 0.7181(3) 1.1595(2) 0.0877(16) Uani 1 d . .
H16A H 0.0816 0.6895 1.1410 0.132 Uiso 1 calc GR .
H16B H 0.0141 0.6841 1.1606 0.132 Uiso 1 calc GR .
H16C H 0.0601 0.7327 1.1995 0.132 Uiso 1 calc GR .
C17 C 0.8038(4) 0.8198(4) 0.7382(3) 0.116(3) Uani 1 d . .
H17A H 0.8431 0.8374 0.7518 0.139 Uiso 1 calc R .
H17B H 0.7994 0.8337 0.6964 0.139 Uiso 1 calc R .
C18 C 0.7966(4) 0.7343(4) 0.7469(3) 0.125(3) Uani 1 d . .
H18A H 0.7727 0.7113 0.7149 0.150 Uiso 1 calc R .
H18B H 0.8355 0.7078 0.7474 0.150 Uiso 1 calc R .
C19 C 0.7670(5) 0.7238(4) 0.8029(3) 0.131(3) Uani 1 d . .
H19A H 0.7959 0.7183 0.8351 0.158 Uiso 1 calc R .
H19B H 0.7415 0.6763 0.8023 0.158 Uiso 1 calc R .
C20 C 0.7318(4) 0.7957(4) 0.8101(4) 0.131(3) Uani 1 d . .
H20A H 0.6904 0.7857 0.7986 0.157 Uiso 1 calc R .
H20B H 0.7324 0.8131 0.8515 0.157 Uiso 1 calc R .
C21 C 0.7098(4) 1.0058(5) 0.8895(3) 0.128(3) Uani 1 d . .
H21A H 0.7191 1.0619 0.8977 0.153 Uiso 1 calc R .
H21B H 0.7458 0.9740 0.8965 0.153 Uiso 1 calc R .
C22 C 0.6612(4) 0.9782(5) 0.9290(3) 0.129(3) Uani 1 d . .
H22A H 0.6632 0.9204 0.9358 0.155 Uiso 1 calc R .
H22B H 0.6620 1.0061 0.9671 0.155 Uiso 1 calc R .
C23 C 0.6085(5) 1.0001(5) 0.8942(5) 0.154(4) Uani 1 d . .
H23A H 0.5954 1.0543 0.9040 0.184 Uiso 1 calc R .
H23B H 0.5757 0.9629 0.9020 0.184 Uiso 1 calc R .
C24 C 0.6276(4) 0.9953(7) 0.8303(5) 0.167(4) Uani 1 d . U
H24A H 0.6136 0.9455 0.8121 0.200 Uiso 1 calc R .
H24B H 0.6118 1.0406 0.8077 0.200 Uiso 1 calc R .
C25 C 0.6462(5) 0.9118(6) 0.6808(5) 0.172(4) Uani 1 d . U
H25A H 0.6286 0.8905 0.7172 0.207 Uiso 1 calc R .
H25B H 0.6663 0.8682 0.6599 0.207 Uiso 1 calc R .
C26 C 0.5991(4) 0.9481(6) 0.6425(4) 0.149(3) Uani 1 d . .
H26A H 0.5786 0.9079 0.6185 0.179 Uiso 1 calc R .
H26B H 0.5699 0.9783 0.6657 0.179 Uiso 1 calc R .
C27 C 0.6368(3) 1.0005(4) 0.6066(3) 0.098(2) Uani 1 d . .
H27A H 0.6131 1.0431 0.5885 0.117 Uiso 1 calc R .
H27B H 0.6567 0.9701 0.5753 0.117 Uiso 1 calc R .
C28 C 0.6821(2) 1.0351(3) 0.6497(2) 0.0713(13) Uani 1 d . .
H28A H 0.7202 1.0448 0.6298 0.086 Uiso 1 calc R .
H28B H 0.6678 1.0856 0.6664 0.086 Uiso 1 calc R .
C29 C 0.8427(2) 1.0658(4) 0.7106(2) 0.0734(13) Uani 1 d . .
H29A H 0.8237 1.1172 0.7019 0.088 Uiso 1 calc R .
H29B H 0.8414 1.0323 0.6751 0.088 Uiso 1 calc R .
C30 C 0.9078(2) 1.0779(4) 0.7321(2) 0.0743(14) Uani 1 d . .
H30A H 0.9359 1.0704 0.6994 0.089 Uiso 1 calc R .
H30B H 0.9132 1.1315 0.7486 0.089 Uiso 1 calc R .
C31 C 0.9166(2) 1.0159(4) 0.77827(19) 0.0747(15) Uani 1 d . .
H31A H 0.9481 1.0309 0.8061 0.090 Uiso 1 calc R .
H31B H 0.9258 0.9637 0.7609 0.090 Uiso 1 calc R .
C32 C 0.8548(2) 1.0163(5) 0.8080(2) 0.096(2) Uani 1 d . .
H32A H 0.8478 0.9660 0.8291 0.115 Uiso 1 calc R .
H32B H 0.8516 1.0606 0.8362 0.115 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 '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
C4 Al1 C1 83.43(14) . .
C13 Al1 C1 114.02(18) . .
C13 Al1 C4 114.29(19) . .
C13 Al1 C15 110.8(2) . .
C15 Al1 C1 115.56(17) . .
C15 Al1 C4 116.41(18) . .
O1 Li1 O2 105.7(4) . .
O3 Li1 O1 106.7(4) . .
O3 Li1 O2 107.6(4) . .
O4 Li1 O1 107.7(4) . .
O4 Li1 O2 111.5(4) . .
O4 Li1 O3 117.0(4) . .
P2 P1 P2 89.72(4) 5_577 .
C1 P1 P2 97.19(11) . .
C1 P1 P2 105.19(11) . 5_577
P1 P2 P1 90.28(4) 5_577 .
C4 P2 P1 105.71(12) . 5_577
C4 P2 P1 97.83(11) . .
C1 Si1 C5 109.83(17) . .
C1 Si1 C6 115.43(18) . .
C1 Si1 C7 112.77(18) . .
C5 Si1 C6 106.8(2) . .
C5 Si1 C7 105.8(2) . .
C7 Si1 C6 105.6(2) . .
C4 Si2 C8 108.8(3) . .
C4 Si2 C9 114.7(2) . .
C4 Si2 C10 114.2(2) . .
C8 Si2 C9 108.7(5) . .
C8 Si2 C10 104.1(4) . .
C10 Si2 C9 105.6(3) . .
C17 O1 Li1 120.1(4) . .
C20 O1 Li1 131.5(4) . .
C20 O1 C17 108.4(4) . .
C21 O2 Li1 128.7(5) . .
C21 O2 C24 108.7(6) . .
C24 O2 Li1 121.2(6) . .
C25 O3 Li1 119.7(5) . .
C28 O3 Li1 133.4(4) . .
C28 O3 C25 107.0(5) . .
C29 O4 Li1 129.2(3) . .
C32 O4 Li1 119.6(4) . .
C32 O4 C29 109.6(4) . .
P1 C1 Al1 99.52(15) . .
P1 C1 Si1 111.59(17) . .
Si1 C1 Al1 113.58(17) . .
C2 C1 Al1 97.5(2) . .
C2 C1 P1 111.9(2) . .
C2 C1 Si1 120.1(2) . .
C3 C2 C1 117.1(3) . .
C3 C2 C11 123.8(3) . .
C11 C2 C1 118.8(3) . .
C2 C3 C4 117.9(3) . .
C2 C3 C12 124.0(4) . .
C4 C3 C12 118.0(3) . .
P2 C4 Al1 99.35(17) . .
Si2 C4 Al1 116.12(19) . .
Si2 C4 P2 110.26(19) . .
C3 C4 Al1 97.0(2) . .
C3 C4 P2 111.5(2) . .
C3 C4 Si2 120.2(3) . .
Si1 C5 H5A 109.5 . .
Si1 C5 H5B 109.5 . .
Si1 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si2 C8 H8A 109.5 . .
Si2 C8 H8B 109.5 . .
Si2 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si2 C9 H9A 109.5 . .
Si2 C9 H9B 109.5 . .
Si2 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si2 C10 H10A 109.5 . .
Si2 C10 H10B 109.5 . .
Si2 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C2 C11 H11A 109.5 . .
C2 C11 H11B 109.5 . .
C2 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C3 C12 H12A 109.5 . .
C3 C12 H12B 109.5 . .
C3 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Al1 C13 H13A 106.9 . .
Al1 C13 H13B 106.9 . .
H13A C13 H13B 106.7 . .
C14 C13 Al1 121.7(4) . .
C14 C13 H13A 106.9 . .
C14 C13 H13B 106.9 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Al1 C15 H15A 107.5 . .
Al1 C15 H15B 107.5 . .
H15A C15 H15B 107.0 . .
C16 C15 Al1 119.2(4) . .
C16 C15 H15A 107.5 . .
C16 C15 H15B 107.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1 C17 H17A 110.7 . .
O1 C17 H17B 110.7 . .
O1 C17 C18 105.1(5) . .
H17A C17 H17B 108.8 . .
C18 C17 H17A 110.7 . .
C18 C17 H17B 110.7 . .
C17 C18 H18A 110.3 . .
C17 C18 H18B 110.3 . .
H18A C18 H18B 108.6 . .
C19 C18 C17 106.9(5) . .
C19 C18 H18A 110.3 . .
C19 C18 H18B 110.3 . .
C18 C19 H19A 110.9 . .
C18 C19 H19B 110.9 . .
C18 C19 C20 104.4(6) . .
H19A C19 H19B 108.9 . .
C20 C19 H19A 110.9 . .
C20 C19 H19B 110.9 . .
O1 C20 C19 107.4(5) . .
O1 C20 H20A 110.2 . .
O1 C20 H20B 110.2 . .
C19 C20 H20A 110.2 . .
C19 C20 H20B 110.2 . .
H20A C20 H20B 108.5 . .
O2 C21 H21A 109.9 . .
O2 C21 H21B 109.9 . .
O2 C21 C22 109.0(6) . .
H21A C21 H21B 108.3 . .
C22 C21 H21A 109.9 . .
C22 C21 H21B 109.9 . .
C21 C22 H22A 111.6 . .
C21 C22 H22B 111.6 . .
H22A C22 H22B 109.4 . .
C23 C22 C21 101.1(7) . .
C23 C22 H22A 111.6 . .
C23 C22 H22B 111.6 . .
C22 C23 H23A 110.6 . .
C22 C23 H23B 110.6 . .
C22 C23 C24 105.8(7) . .
H23A C23 H23B 108.7 . .
C24 C23 H23A 110.6 . .
C24 C23 H23B 110.6 . .
O2 C24 C23 104.9(8) . .
O2 C24 H24A 110.8 . .
O2 C24 H24B 110.8 . .
C23 C24 H24A 110.8 . .
C23 C24 H24B 110.8 . .
H24A C24 H24B 108.8 . .
O3 C25 H25A 110.5 . .
O3 C25 H25B 110.5 . .
O3 C25 C26 106.2(7) . .
H25A C25 H25B 108.7 . .
C26 C25 H25A 110.5 . .
C26 C25 H25B 110.5 . .
C25 C26 H26A 112.0 . .
C25 C26 H26B 112.0 . .
H26A C26 H26B 109.7 . .
C27 C26 C25 99.0(7) . .
C27 C26 H26A 112.0 . .
C27 C26 H26B 112.0 . .
C26 C27 H27A 110.7 . .
C26 C27 H27B 110.7 . .
C26 C27 C28 105.0(5) . .
H27A C27 H27B 108.8 . .
C28 C27 H27A 110.7 . .
C28 C27 H27B 110.7 . .
O3 C28 C27 105.2(5) . .
O3 C28 H28A 110.7 . .
O3 C28 H28B 110.7 . .
C27 C28 H28A 110.7 . .
C27 C28 H28B 110.7 . .
H28A C28 H28B 108.8 . .
O4 C29 H29A 111.0 . .
O4 C29 H29B 111.0 . .
O4 C29 C30 103.7(4) . .
H29A C29 H29B 109.0 . .
C30 C29 H29A 111.0 . .
C30 C29 H29B 111.0 . .
C29 C30 H30A 110.8 . .
C29 C30 H30B 110.8 . .
H30A C30 H30B 108.9 . .
C31 C30 C29 104.8(4) . .
C31 C30 H30A 110.8 . .
C31 C30 H30B 110.8 . .
C30 C31 H31A 111.7 . .
C30 C31 H31B 111.7 . .
C30 C31 C32 100.6(4) . .
H31A C31 H31B 109.4 . .
C32 C31 H31A 111.7 . .
C32 C31 H31B 111.7 . .
O4 C32 C31 105.4(4) . .
O4 C32 H32A 110.7 . .
O4 C32 H32B 110.7 . .
C31 C32 H32A 110.7 . .
C31 C32 H32B 110.7 . .
H32A C32 H32B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 C1 2.068(4) .
Al1 C4 2.059(4) .
Al1 C13 2.006(5) .
Al1 C15 2.012(4) .
Li1 O1 1.915(9) .
Li1 O2 1.925(8) .
Li1 O3 1.912(8) .
Li1 O4 1.905(9) .
P1 P2 2.2537(12) 5_577
P1 P2 2.2597(11) .
P1 C1 1.858(3) .
P2 P1 2.2538(12) 5_577
P2 C4 1.866(4) .
Si1 C1 1.859(3) .
Si1 C5 1.877(4) .
Si1 C6 1.891(4) .
Si1 C7 1.889(5) .
Si2 C4 1.853(4) .
Si2 C8 1.863(8) .
Si2 C9 1.899(6) .
Si2 C10 1.868(5) .
O1 C17 1.422(6) .
O1 C20 1.421(6) .
O2 C21 1.354(7) .
O2 C24 1.433(10) .
O3 C25 1.463(8) .
O3 C28 1.401(6) .
O4 C29 1.465(6) .
O4 C32 1.406(6) .
C1 C2 1.517(5) .
C2 C3 1.345(5) .
C2 C11 1.514(5) .
C3 C4 1.516(5) .
C3 C12 1.522(5) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.450(8) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.515(6) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.439(10) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C19 1.427(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.434(9) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.470(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 C23 1.454(12) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.494(12) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.480(11) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 C27 1.450(10) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.510(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C30 1.539(7) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 C31 1.471(7) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.526(7) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.145 0.250 134 17 ' '
2 0.500 0.144 0.750 134 17 ' '
3 0.000 0.355 0.250 134 17 ' '
4 0.000 0.644 0.750 134 17 ' '
