#------------------------------------------------------------------------------
#$Date: 2019-11-03 11:26:51 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/81/4128135.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_4128135
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
'C36 H72 Al2 P4 Si4, 2(C16 H32 Li O4), 2(C4 H8 O)'
_chemical_formula_sum            'C76 H152 Al2 Li2 O10 P4 Si4'
_chemical_formula_weight         1530.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4422(2)
_cell_length_b                   20.0536(3)
_cell_length_c                   27.5154(4)
_cell_measurement_reflns_used    61731
_cell_measurement_temperature    180.0(3)
_cell_measurement_theta_max      28.4460
_cell_measurement_theta_min      3.5920
_cell_volume                     9072.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     26.00  75.00   0.50    2.00    --   -9.50  57.00   0.00   98
  2  ω    -33.00  -7.00   0.50    2.00    --   -9.50  57.00   0.00   52
  3  ω    -31.00  29.00   0.50    2.00    --   -9.50 -77.00-150.00  120
  4  ω    -89.00  15.00   0.50    2.00    --   -9.50 -57.00   0.00  208
  5  ω    -88.00  70.00   0.50    2.00    --   -9.50   0.00 -30.00  316
  6  ω    -68.00  34.00   0.50    2.00    --    9.80 -57.00 150.00  204
  7  ω      0.00  52.00   0.50    2.00    --    9.80 -82.00 -30.00  104
  8  ω    -25.00  52.00   0.50    2.00    --    9.80 -82.00-120.00  154
  9  ω    -21.00  73.00   0.50    2.00    --    9.80  57.00 -60.00  188
 10  ω     -6.00  52.00   0.50    2.00    --    9.80 -82.00  60.00  116
 11  ω     71.00  97.00   0.50    2.00    --    9.80  38.00-150.00   52
 12  ω    -29.00  57.00   0.50    2.00    --    9.80  38.00-150.00  172
 13  ω    -34.00  52.00   0.50    2.00    --    9.80 -82.00 120.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0274439000
_diffrn_orient_matrix_UB_12      0.0270500000
_diffrn_orient_matrix_UB_13      -0.0026498000
_diffrn_orient_matrix_UB_21      0.0112822000
_diffrn_orient_matrix_UB_22      -0.0031414000
_diffrn_orient_matrix_UB_23      0.0247785000
_diffrn_orient_matrix_UB_31      0.0313131000
_diffrn_orient_matrix_UB_32      -0.0225606000
_diffrn_orient_matrix_UB_33      -0.0066169000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            215028
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.37
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (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    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8895
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0738
_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)+(0.1083P)²+13.6682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2094
_reflns_number_gt                7711
_reflns_number_total             8895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b02628_si_002.cif
_cod_data_source_block           2b
_cod_database_code               4128135
_chemical_oxdiff_formula         'C1 H1 Si1 P1 O1 Li1 Al1'
_reflns_odcompleteness_completeness 99.65
_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. Restrained distances
 C13-C12
 1.6 with sigma of 0.02
3. Rigid bond restraints
 C12, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C13, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C13, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C17(H17A,H17B), 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), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
5.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), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.411
_oxdiff_exptl_absorpt_empirical_full_min 0.581
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Al1 Al 0.08020(6) 0.42650(5) 0.11168(3) 0.0395(3) Uani 1 d . .
Li1 Li 0.5825(4) 0.3766(3) 0.1263(3) 0.0606(16) Uani 1 d . .
P1 P -0.04894(4) 0.48260(4) 0.04829(3) 0.0306(2) Uani 1 d . .
P2 P 0.05084(4) 0.43294(3) 0.00515(3) 0.0304(2) Uani 1 d . .
Si1 Si -0.05068(6) 0.54221(5) 0.15040(3) 0.0444(3) Uani 1 d . .
Si2 Si 0.22847(5) 0.40351(5) 0.03106(3) 0.0416(2) Uani 1 d . .
O1 O 0.68694(19) 0.33338(16) 0.13077(10) 0.0684(8) Uani 1 d . .
O2 O 0.59132(19) 0.47145(15) 0.13437(13) 0.0736(9) Uani 1 d . .
O3 O 0.54267(17) 0.35970(14) 0.06172(11) 0.0623(7) Uani 1 d . .
O4 O 0.5079(2) 0.34276(16) 0.17389(12) 0.0754(9) Uani 1 d . .
O5 O 0.2506(6) 0.6545(6) 0.2344(3) 0.211(4) Uani 1 d . .
C1 C 0.01482(18) 0.51303(14) 0.09985(10) 0.0328(6) Uani 1 d . .
C2 C 0.08427(18) 0.55616(14) 0.08230(11) 0.0337(6) Uani 1 d . .
C3 C 0.14389(17) 0.52640(14) 0.05641(10) 0.0325(6) Uani 1 d . .
C4 C 0.13669(17) 0.45234(14) 0.04720(10) 0.0312(6) Uani 1 d . .
C5 C -0.1170(3) 0.4720(2) 0.17214(16) 0.0681(11) Uani 1 d . .
H5A H -0.1476 0.4537 0.1447 0.102 Uiso 1 calc GR .
H5B H -0.1549 0.4887 0.1967 0.102 Uiso 1 calc GR .
H5C H -0.0829 0.4369 0.1864 0.102 Uiso 1 calc GR .
C6 C -0.1208(2) 0.6134(2) 0.13522(16) 0.0609(10) Uani 1 d . .
H6A H -0.0886 0.6535 0.1285 0.091 Uiso 1 calc GR .
H6B H -0.1572 0.6219 0.1628 0.091 Uiso 1 calc GR .
H6C H -0.1532 0.6020 0.1065 0.091 Uiso 1 calc GR .
C7 C 0.0102(3) 0.5700(3) 0.20485(16) 0.0766(14) Uani 1 d . .
H7A H 0.0311 0.5309 0.2221 0.115 Uiso 1 calc GR .
H7B H -0.0247 0.5960 0.2267 0.115 Uiso 1 calc GR .
H7C H 0.0559 0.5977 0.1941 0.115 Uiso 1 calc GR .
C8 C 0.2030(3) 0.3126(2) 0.0282(2) 0.0778(14) Uani 1 d . .
H8A H 0.1837 0.2977 0.0601 0.117 Uiso 1 calc GR .
H8B H 0.2517 0.2873 0.0192 0.117 Uiso 1 calc GR .
H8C H 0.1604 0.3054 0.0039 0.117 Uiso 1 calc GR .
C9 C 0.2769(2) 0.4242(2) -0.02928(15) 0.0591(10) Uani 1 d . .
H9A H 0.2344 0.4344 -0.0531 0.089 Uiso 1 calc GR .
H9B H 0.3088 0.3859 -0.0406 0.089 Uiso 1 calc GR .
H9C H 0.3127 0.4629 -0.0255 0.089 Uiso 1 calc GR .
C10 C 0.3128(3) 0.4149(3) 0.07662(17) 0.0863(17) Uani 1 d . .
H10A H 0.3265 0.4623 0.0791 0.129 Uiso 1 calc GR .
H10B H 0.3609 0.3899 0.0660 0.129 Uiso 1 calc GR .
H10C H 0.2950 0.3984 0.1084 0.129 Uiso 1 calc GR .
C11 C 0.0815(2) 0.63104(16) 0.08991(14) 0.0483(8) Uani 1 d . U
H11A H 0.0317 0.6487 0.0743 0.058 Uiso 1 calc R .
H11B H 0.0774 0.6402 0.1252 0.058 Uiso 1 calc R .
C12 C 0.1517(3) 0.6668(2) 0.0705(2) 0.0890(13) Uani 1 d D U
H12A H 0.1315 0.7100 0.0579 0.107 Uiso 1 calc R .
H12B H 0.1876 0.6772 0.0984 0.107 Uiso 1 calc R .
C13 C 0.1987(4) 0.6401(2) 0.0358(2) 0.0928(14) Uani 1 d D U
H13A H 0.2530 0.6611 0.0386 0.111 Uiso 1 calc R .
H13B H 0.1759 0.6542 0.0041 0.111 Uiso 1 calc R .
C14 C 0.2120(2) 0.56551(18) 0.03305(13) 0.0472(8) Uani 1 d . U
H14A H 0.2168 0.5521 -0.0015 0.057 Uiso 1 calc R .
H14B H 0.2639 0.5543 0.0494 0.057 Uiso 1 calc R .
C15 C 0.0096(3) 0.3428(2) 0.10929(18) 0.0692(12) Uani 1 d . .
H15A H -0.0437 0.3548 0.1235 0.083 Uiso 1 calc R .
H15B H -0.0001 0.3327 0.0746 0.083 Uiso 1 calc R .
C16 C 0.0351(4) 0.2808(3) 0.1323(3) 0.113(2) Uani 1 d . .
H16A H 0.0930 0.2732 0.1259 0.169 Uiso 1 calc GR .
H16B H 0.0034 0.2436 0.1190 0.169 Uiso 1 calc GR .
H16C H 0.0261 0.2837 0.1674 0.169 Uiso 1 calc GR .
C17 C 0.1539(3) 0.4241(3) 0.16889(16) 0.0771(14) Uani 1 d . .
H17A H 0.1990 0.3936 0.1605 0.092 Uiso 1 calc R .
H17B H 0.1778 0.4692 0.1719 0.092 Uiso 1 calc R .
C18 C 0.1264(7) 0.4056(4) 0.2160(2) 0.149(3) Uani 1 d . .
H18A H 0.0901 0.3669 0.2134 0.223 Uiso 1 calc GR .
H18B H 0.0969 0.4429 0.2307 0.223 Uiso 1 calc GR .
H18C H 0.1732 0.3940 0.2364 0.223 Uiso 1 calc GR .
C19 C 0.7404(3) 0.3238(3) 0.09031(17) 0.0782(13) Uani 1 d . .
H19A H 0.7762 0.3631 0.0859 0.094 Uiso 1 calc R .
H19B H 0.7090 0.3167 0.0601 0.094 Uiso 1 calc R .
C20 C 0.7895(3) 0.2631(3) 0.1025(2) 0.0801(14) Uani 1 d . .
H20A H 0.7616 0.2219 0.0918 0.096 Uiso 1 calc R .
H20B H 0.8440 0.2651 0.0873 0.096 Uiso 1 calc R .
C21 C 0.7956(3) 0.2658(3) 0.1565(2) 0.0824(14) Uani 1 d . .
H21A H 0.7944 0.2204 0.1705 0.099 Uiso 1 calc R .
H21B H 0.8465 0.2881 0.1666 0.099 Uiso 1 calc R .
C22 C 0.7250(4) 0.3041(3) 0.17186(18) 0.0904(17) Uani 1 d . .
H22A H 0.6860 0.2744 0.1888 0.108 Uiso 1 calc R .
H22B H 0.7420 0.3394 0.1949 0.108 Uiso 1 calc R .
C23 C 0.6562(4) 0.5012(3) 0.1594(3) 0.1003(19) Uani 1 d . .
H23A H 0.7071 0.4960 0.1406 0.120 Uiso 1 calc R .
H23B H 0.6635 0.4796 0.1914 0.120 Uiso 1 calc R .
C24 C 0.6379(5) 0.5713(3) 0.1658(3) 0.109(2) Uani 1 d . .
H24A H 0.6344 0.5823 0.2008 0.131 Uiso 1 calc R .
H24B H 0.6810 0.5991 0.1509 0.131 Uiso 1 calc R .
C25 C 0.5636(6) 0.5829(3) 0.1431(3) 0.126(3) Uani 1 d . .
H25A H 0.5689 0.6205 0.1201 0.151 Uiso 1 calc R .
H25B H 0.5223 0.5950 0.1677 0.151 Uiso 1 calc R .
C26 C 0.5381(4) 0.5240(3) 0.1174(3) 0.105(2) Uani 1 d . .
H26A H 0.5438 0.5302 0.0819 0.126 Uiso 1 calc R .
H26B H 0.4807 0.5133 0.1249 0.126 Uiso 1 calc R .
C27 C 0.5542(4) 0.3958(3) 0.01788(19) 0.0833(15) Uani 1 d . .
H27A H 0.6085 0.4172 0.0173 0.100 Uiso 1 calc R .
H27B H 0.5121 0.4307 0.0141 0.100 Uiso 1 calc R .
C28 C 0.5471(5) 0.3440(3) -0.0220(2) 0.100(2) Uani 1 d . .
H28A H 0.5259 0.3640 -0.0524 0.120 Uiso 1 calc R .
H28B H 0.6003 0.3228 -0.0287 0.120 Uiso 1 calc R .
C29 C 0.4882(4) 0.2952(4) -0.0010(3) 0.108(2) Uani 1 d . .
H29A H 0.4314 0.3103 -0.0056 0.129 Uiso 1 calc R .
H29B H 0.4949 0.2505 -0.0159 0.129 Uiso 1 calc R .
C30 C 0.5108(3) 0.2945(3) 0.0507(2) 0.0845(15) Uani 1 d . .
H30A H 0.4626 0.2849 0.0711 0.101 Uiso 1 calc R .
H30B H 0.5524 0.2599 0.0569 0.101 Uiso 1 calc R .
C31 C 0.4432(3) 0.3838(3) 0.1930(2) 0.0813(14) Uani 1 d . .
H31A H 0.4155 0.4081 0.1663 0.098 Uiso 1 calc R .
H31B H 0.4650 0.4167 0.2164 0.098 Uiso 1 calc R .
C32 C 0.3858(5) 0.3380(4) 0.2174(3) 0.123(3) Uani 1 d . .
H32A H 0.3327 0.3380 0.2005 0.148 Uiso 1 calc R .
H32B H 0.3772 0.3518 0.2515 0.148 Uiso 1 calc R .
C33 C 0.4235(7) 0.2706(5) 0.2154(4) 0.163(3) Uani 1 d . U
H33A H 0.4328 0.2535 0.2487 0.196 Uiso 1 calc R .
H33B H 0.3871 0.2392 0.1981 0.196 Uiso 1 calc R .
C34 C 0.4972(5) 0.2763(3) 0.1907(3) 0.124(3) Uani 1 d . .
H34A H 0.4979 0.2452 0.1628 0.148 Uiso 1 calc R .
H34B H 0.5425 0.2641 0.2127 0.148 Uiso 1 calc R .
C35 C 0.3004(7) 0.6927(6) 0.2077(5) 0.206(6) Uani 1 d . .
H35A H 0.3333 0.7220 0.2289 0.247 Uiso 1 calc R .
H35B H 0.2687 0.7208 0.1850 0.247 Uiso 1 calc R .
C36 C 0.3529(6) 0.6466(5) 0.1807(4) 0.165(4) Uani 1 d . .
H36A H 0.4090 0.6478 0.1938 0.198 Uiso 1 calc R .
H36B H 0.3546 0.6589 0.1459 0.198 Uiso 1 calc R .
C37 C 0.3173(5) 0.5794(4) 0.1869(4) 0.138(3) Uani 1 d . .
H37A H 0.2994 0.5609 0.1553 0.166 Uiso 1 calc R .
H37B H 0.3571 0.5484 0.2018 0.166 Uiso 1 calc R .
C38 C 0.2514(7) 0.5897(6) 0.2176(5) 0.191(5) Uani 1 d . .
H38A H 0.2002 0.5805 0.1998 0.229 Uiso 1 calc R .
H38B H 0.2546 0.5586 0.2455 0.229 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
C1 Al1 C4 83.58(11) . .
C15 Al1 C1 112.93(17) . .
C15 Al1 C4 115.69(17) . .
C17 Al1 C1 117.51(19) . .
C17 Al1 C4 114.32(18) . .
C17 Al1 C15 110.6(2) . .
O2 Li1 O1 111.8(4) . .
O2 Li1 O3 107.9(4) . .
O3 Li1 O1 106.4(3) . .
O4 Li1 O1 111.5(4) . .
O4 Li1 O2 108.7(4) . .
O4 Li1 O3 110.5(4) . .
P2 P1 P2 89.92(4) 5_565 .
C1 P1 P2 97.79(10) . .
C1 P1 P2 105.03(10) . 5_565
P1 P2 P1 90.08(4) 5_565 .
C4 P2 P1 105.04(9) . 5_565
C4 P2 P1 97.58(9) . .
C1 Si1 C5 109.84(17) . .
C1 Si1 C6 115.41(16) . .
C1 Si1 C7 112.40(18) . .
C5 Si1 C6 106.5(2) . .
C5 Si1 C7 106.1(2) . .
C6 Si1 C7 106.1(2) . .
C4 Si2 C8 110.03(17) . .
C4 Si2 C9 116.01(16) . .
C4 Si2 C10 112.10(17) . .
C8 Si2 C9 105.8(2) . .
C8 Si2 C10 108.1(3) . .
C10 Si2 C9 104.3(2) . .
C19 O1 Li1 123.9(3) . .
C22 O1 Li1 129.0(4) . .
C22 O1 C19 107.1(4) . .
C23 O2 Li1 122.4(4) . .
C23 O2 C26 107.9(4) . .
C26 O2 Li1 129.7(4) . .
C27 O3 Li1 130.5(4) . .
C27 O3 C30 109.4(4) . .
C30 O3 Li1 118.6(4) . .
C31 O4 Li1 121.2(4) . .
C34 O4 Li1 129.3(4) . .
C34 O4 C31 108.9(4) . .
C35 O5 C38 110.4(9) . .
P1 C1 Al1 97.90(13) . .
Si1 C1 Al1 116.68(15) . .
Si1 C1 P1 110.31(15) . .
C2 C1 Al1 97.93(18) . .
C2 C1 P1 111.62(19) . .
C2 C1 Si1 119.9(2) . .
C1 C2 C11 120.0(3) . .
C3 C2 C1 117.6(2) . .
C3 C2 C11 122.2(3) . .
C2 C3 C4 117.8(3) . .
C2 C3 C14 122.2(3) . .
C14 C3 C4 119.8(3) . .
P2 C4 Al1 98.04(13) . .
Si2 C4 Al1 116.03(14) . .
Si2 C4 P2 110.93(15) . .
C3 C4 Al1 97.90(18) . .
C3 C4 P2 111.60(19) . .
C3 C4 Si2 119.7(2) . .
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 108.7 . .
C2 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
C12 C11 C2 114.3(3) . .
C12 C11 H11A 108.7 . .
C12 C11 H11B 108.7 . .
C11 C12 H12A 107.0 . .
C11 C12 H12B 107.0 . .
H12A C12 H12B 106.7 . .
C13 C12 C11 121.3(5) . .
C13 C12 H12A 107.0 . .
C13 C12 H12B 107.0 . .
C12 C13 H13A 107.1 . .
C12 C13 H13B 107.1 . .
C12 C13 C14 120.9(5) . .
H13A C13 H13B 106.8 . .
C14 C13 H13A 107.1 . .
C14 C13 H13B 107.1 . .
C3 C14 C13 112.6(3) . .
C3 C14 H14A 109.1 . .
C3 C14 H14B 109.1 . .
C13 C14 H14A 109.1 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
Al1 C15 H15A 106.9 . .
Al1 C15 H15B 106.9 . .
H15A C15 H15B 106.7 . .
C16 C15 Al1 121.6(4) . .
C16 C15 H15A 106.9 . .
C16 C15 H15B 106.9 . .
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 . .
Al1 C17 H17A 106.8 . .
Al1 C17 H17B 106.8 . .
H17A C17 H17B 106.6 . .
C18 C17 Al1 122.3(5) . .
C18 C17 H17A 106.8 . .
C18 C17 H17B 106.8 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O1 C19 H19A 110.7 . .
O1 C19 H19B 110.7 . .
O1 C19 C20 105.4(4) . .
H19A C19 H19B 108.8 . .
C20 C19 H19A 110.7 . .
C20 C19 H19B 110.7 . .
C19 C20 H20A 111.1 . .
C19 C20 H20B 111.1 . .
H20A C20 H20B 109.1 . .
C21 C20 C19 103.3(4) . .
C21 C20 H20A 111.1 . .
C21 C20 H20B 111.1 . .
C20 C21 H21A 110.8 . .
C20 C21 H21B 110.8 . .
H21A C21 H21B 108.9 . .
C22 C21 C20 104.8(4) . .
C22 C21 H21A 110.8 . .
C22 C21 H21B 110.8 . .
O1 C22 C21 109.8(4) . .
O1 C22 H22A 109.7 . .
O1 C22 H22B 109.7 . .
C21 C22 H22A 109.7 . .
C21 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
O2 C23 H23A 110.0 . .
O2 C23 H23B 110.0 . .
O2 C23 C24 108.4(5) . .
H23A C23 H23B 108.4 . .
C24 C23 H23A 110.0 . .
C24 C23 H23B 110.0 . .
C23 C24 H24A 110.4 . .
C23 C24 H24B 110.4 . .
H24A C24 H24B 108.6 . .
C25 C24 C23 106.8(5) . .
C25 C24 H24A 110.4 . .
C25 C24 H24B 110.4 . .
C24 C25 H25A 109.7 . .
C24 C25 H25B 109.7 . .
C24 C25 C26 109.8(6) . .
H25A C25 H25B 108.2 . .
C26 C25 H25A 109.7 . .
C26 C25 H25B 109.7 . .
O2 C26 H26A 110.7 . .
O2 C26 H26B 110.7 . .
C25 C26 O2 105.3(5) . .
C25 C26 H26A 110.7 . .
C25 C26 H26B 110.7 . .
H26A C26 H26B 108.8 . .
O3 C27 H27A 110.8 . .
O3 C27 H27B 110.8 . .
O3 C27 C28 104.8(4) . .
H27A C27 H27B 108.9 . .
C28 C27 H27A 110.8 . .
C28 C27 H27B 110.8 . .
C27 C28 H28A 111.2 . .
C27 C28 H28B 111.2 . .
H28A C28 H28B 109.1 . .
C29 C28 C27 102.7(5) . .
C29 C28 H28A 111.2 . .
C29 C28 H28B 111.2 . .
C28 C29 H29A 111.3 . .
C28 C29 H29B 111.3 . .
H29A C29 H29B 109.2 . .
C30 C29 C28 102.5(5) . .
C30 C29 H29A 111.3 . .
C30 C29 H29B 111.3 . .
O3 C30 C29 106.7(5) . .
O3 C30 H30A 110.4 . .
O3 C30 H30B 110.4 . .
C29 C30 H30A 110.4 . .
C29 C30 H30B 110.4 . .
H30A C30 H30B 108.6 . .
O4 C31 H31A 110.5 . .
O4 C31 H31B 110.5 . .
O4 C31 C32 106.3(5) . .
H31A C31 H31B 108.7 . .
C32 C31 H31A 110.5 . .
C32 C31 H31B 110.5 . .
C31 C32 H32A 110.5 . .
C31 C32 H32B 110.5 . .
C31 C32 C33 106.4(6) . .
H32A C32 H32B 108.6 . .
C33 C32 H32A 110.5 . .
C33 C32 H32B 110.5 . .
C32 C33 H33A 110.1 . .
C32 C33 H33B 110.1 . .
H33A C33 H33B 108.5 . .
C34 C33 C32 107.8(8) . .
C34 C33 H33A 110.1 . .
C34 C33 H33B 110.1 . .
O4 C34 H34A 109.7 . .
O4 C34 H34B 109.7 . .
C33 C34 O4 110.0(7) . .
C33 C34 H34A 109.7 . .
C33 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
O5 C35 H35A 110.5 . .
O5 C35 H35B 110.5 . .
O5 C35 C36 106.1(10) . .
H35A C35 H35B 108.7 . .
C36 C35 H35A 110.5 . .
C36 C35 H35B 110.5 . .
C35 C36 H36A 110.4 . .
C35 C36 H36B 110.4 . .
C35 C36 C37 106.4(8) . .
H36A C36 H36B 108.6 . .
C37 C36 H36A 110.4 . .
C37 C36 H36B 110.4 . .
C36 C37 H37A 110.9 . .
C36 C37 H37B 110.9 . .
H37A C37 H37B 109.0 . .
C38 C37 C36 104.1(8) . .
C38 C37 H37A 110.9 . .
C38 C37 H37B 110.9 . .
O5 C38 C37 110.6(9) . .
O5 C38 H38A 109.5 . .
O5 C38 H38B 109.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 C1 2.067(3) .
Al1 C4 2.069(3) .
Al1 C15 2.042(4) .
Al1 C17 1.987(4) .
Li1 O1 1.927(8) .
Li1 O2 1.920(7) .
Li1 O3 1.925(8) .
Li1 O4 1.918(8) .
P1 P2 2.2432(10) 5_565
P1 P2 2.2566(10) .
P1 C1 1.867(3) .
P2 P1 2.2433(10) 5_565
P2 C4 1.866(3) .
Si1 C1 1.854(3) .
Si1 C5 1.879(4) .
Si1 C6 1.883(4) .
Si1 C7 1.886(4) .
Si2 C4 1.853(3) .
Si2 C8 1.872(4) .
Si2 C9 1.888(4) .
Si2 C10 1.884(4) .
O1 C19 1.431(5) .
O1 C22 1.419(6) .
O2 C23 1.403(6) .
O2 C26 1.446(6) .
O3 C27 1.420(6) .
O3 C30 1.441(5) .
O4 C31 1.445(6) .
O4 C34 1.423(7) .
O5 C35 1.341(12) .
O5 C38 1.379(12) .
C1 C2 1.512(4) .
C2 C3 1.351(4) .
C2 C11 1.517(4) .
C3 C4 1.511(4) .
C3 C14 1.511(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.460(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.342(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.513(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.457(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.422(9) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.500(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.489(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.455(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.448(8) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C25 1.391(10) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.439(9) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.515(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.493(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.470(9) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.478(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.488(12) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.394(11) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.466(13) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.479(12) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.390(11) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
