#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:18:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178687 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/98/4079842.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_4079842
loop_
_publ_author_name
'Heuclin, Hadrien'
'Fustier-Boutignon, Marie'
'Ho, Samuel Ying-Fu'
'Goff, Xavier-Frédéric Le'
'Carenco, Sophie'
'So, Cheuk-Wai'
'Mézailles, Nicolas'
_publ_section_title
;
 Synthesis of Phosphorus(V)-Stabilized Geminal Dianions. The Cases of
 Mixed P═X/P→ BH3(X = S, O) and
 P═S/SiMe3Derivatives
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              498
_journal_paper_doi               10.1021/om300954a
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C67 H106 Li7 O5 P3 S3 Si4'
_chemical_formula_sum            'C67 H106 Li7 O5 P3 S3 Si4'
_chemical_formula_weight         1341.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.104(1)
_cell_length_b                   16.104(1)
_cell_length_c                   57.726(2)
_cell_measurement_reflns_used    8856
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      0.998
_cell_volume                     12964.9(12)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega 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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            25143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4308
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1751P)²+0.6649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2439
_reflns_number_gt                3345
_reflns_number_total             4619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300954a_si_002.cif
_cod_data_source_block           sc12_j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4079842
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
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
S1 S 0.36972(12) 0.55593(12) 0.08460(12) 0.0640(5) Uani 1 1 d . A .
P1 P 0.51163(12) 0.59358(13) 0.09190(12) 0.0619(5) Uani 1 1 d . . .
Si1 Si 0.66201(18) 0.7235(2) 0.12673(13) 0.1002(9) Uani 1 1 d . . .
Si2 Si 0.3333 0.6667 0.16137(13) 0.0668(8) Uani 1 3 d S . .
O1 O 0.3333 0.6667 0.13363(15) 0.0525(16) Uani 1 3 d S . .
O3 O 0.3333 0.6667 0.0304(2) 0.126(4) Uani 1 3 d S . .
C1 C 0.5721(5) 0.6958(5) 0.10543(17) 0.0741(18) Uani 1 1 d . . .
C2 C 0.5544(5) 0.5817(5) 0.06338(15) 0.0617(16) Uani 1 1 d . . .
C3 C 0.4952(6) 0.5117(7) 0.04725(18) 0.085(2) Uani 1 1 d . . .
H3 H 0.4293 0.4708 0.0507 0.102 Uiso 1 1 calc R . .
C4 C 0.5317(9) 0.5011(10) 0.0261(2) 0.116(4) Uani 1 1 d . . .
H4 H 0.4910 0.4505 0.0160 0.140 Uiso 1 1 calc R . .
C5 C 0.6217(10) 0.5601(9) 0.02008(19) 0.104(3) Uani 1 1 d . . .
H5 H 0.6452 0.5534 0.0055 0.125 Uiso 1 1 calc R . .
C6 C 0.6804(9) 0.6310(10) 0.0351(3) 0.120(4) Uani 1 1 d . . .
H6 H 0.7444 0.6748 0.0306 0.144 Uiso 1 1 calc R . .
C7 C 0.6481(7) 0.6411(7) 0.0576(2) 0.095(2) Uani 1 1 d . . .
H7 H 0.6911 0.6881 0.0682 0.114 Uiso 1 1 calc R . .
C8 C 0.4971(5) 0.4859(6) 0.10619(17) 0.0748(19) Uani 1 1 d . . .
C9 C 0.5518(7) 0.4441(6) 0.1000(2) 0.095(2) Uani 1 1 d . . .
H9 H 0.5954 0.4687 0.0874 0.114 Uiso 1 1 calc R . .
C10 C 0.5416(9) 0.3673(9) 0.1124(3) 0.126(4) Uani 1 1 d . . .
H10 H 0.5815 0.3417 0.1084 0.151 Uiso 1 1 calc R . .
C11 C 0.4789(8) 0.3252(9) 0.1299(3) 0.125(4) Uani 1 1 d . . .
H11 H 0.4718 0.2697 0.1375 0.150 Uiso 1 1 calc R . .
C12 C 0.4240(10) 0.3681(8) 0.1364(2) 0.128(4) Uani 1 1 d . . .
H12 H 0.3790 0.3424 0.1487 0.153 Uiso 1 1 calc R . .
C13 C 0.4365(7) 0.4453(6) 0.12481(17) 0.092(2) Uani 1 1 d . . .
H13 H 0.4010 0.4745 0.1298 0.111 Uiso 1 1 calc R . .
C14 C 0.6158(9) 0.6417(8) 0.1542(2) 0.139(5) Uani 1 1 d . . .
H14A H 0.5481 0.6212 0.1568 0.208 Uiso 1 1 calc R . .
H14B H 0.6534 0.6776 0.1677 0.208 Uiso 1 1 calc R . .
H14C H 0.6228 0.5852 0.1519 0.208 Uiso 1 1 calc R . .
C15 C 0.7047(9) 0.8451(9) 0.1376(3) 0.125(4) Uani 1 1 d . . .
H15A H 0.7282 0.8904 0.1246 0.187 Uiso 1 1 calc R . .
H15B H 0.7568 0.8621 0.1487 0.187 Uiso 1 1 calc R . .
H15C H 0.6519 0.8479 0.1453 0.187 Uiso 1 1 calc R . .
C16 C 0.7748(7) 0.7261(9) 0.1163(3) 0.130(4) Uani 1 1 d . . .
H16A H 0.7595 0.6613 0.1118 0.194 Uiso 1 1 calc R . .
H16B H 0.8224 0.7493 0.1288 0.194 Uiso 1 1 calc R . .
H16C H 0.8009 0.7691 0.1029 0.194 Uiso 1 1 calc R . .
O2A O 0.2271(5) 0.2979(5) 0.07209(17) 0.133(3) Uani 0.68(2) 1 d PD A 1
C17A C 0.2860(17) 0.260(2) 0.0794(3) 0.183(8) Uani 0.68(2) 1 d PD A 1
H17A H 0.2464 0.2014 0.0885 0.219 Uiso 0.68(2) 1 calc PR A 1
H17B H 0.3363 0.3076 0.0898 0.219 Uiso 0.68(2) 1 calc PR A 1
C18A C 0.3322(18) 0.238(2) 0.0606(5) 0.192(11) Uani 0.68(2) 1 d PD A 1
H18A H 0.2888 0.1727 0.0550 0.288 Uiso 0.68(2) 1 calc PR A 1
H18B H 0.3915 0.2420 0.0663 0.288 Uiso 0.68(2) 1 calc PR A 1
H18C H 0.3472 0.2836 0.0479 0.288 Uiso 0.68(2) 1 calc PR A 1
C19A C 0.1435(9) 0.2316(12) 0.0598(3) 0.154(8) Uani 0.68(2) 1 d PD A 1
H19A H 0.1636 0.2159 0.0450 0.185 Uiso 0.68(2) 1 calc PR A 1
H19B H 0.1062 0.2634 0.0560 0.185 Uiso 0.68(2) 1 calc PR A 1
C20A C 0.080(2) 0.142(2) 0.0719(5) 0.28(2) Uani 0.68(2) 1 d PDU A 1
H20A H 0.1187 0.1182 0.0794 0.423 Uiso 0.68(2) 1 calc PR A 1
H20B H 0.0366 0.0943 0.0607 0.423 Uiso 0.68(2) 1 calc PR A 1
H20C H 0.0429 0.1534 0.0835 0.423 Uiso 0.68(2) 1 calc PR A 1
O2B O 0.2271(5) 0.2979(5) 0.07209(17) 0.133(3) Uani 0.32(2) 1 d PD A 2
C17B C 0.269(2) 0.245(3) 0.0808(11) 0.183(8) Uani 0.32(2) 1 d PD A 2
H17C H 0.2215 0.1760 0.0798 0.219 Uiso 0.32(2) 1 calc PR A 2
H17D H 0.2843 0.2612 0.0974 0.219 Uiso 0.32(2) 1 calc PR A 2
C18B C 0.357(3) 0.262(5) 0.0690(9) 0.192(11) Uani 0.32(2) 1 d PD A 2
H18D H 0.3413 0.2393 0.0530 0.288 Uiso 0.32(2) 1 calc PR A 2
H18E H 0.3835 0.2273 0.0771 0.288 Uiso 0.32(2) 1 calc PR A 2
H18F H 0.4034 0.3308 0.0691 0.288 Uiso 0.32(2) 1 calc PR A 2
C19B C 0.168(2) 0.221(3) 0.0570(8) 0.154(8) Uani 0.32(2) 1 d PD A 2
H19C H 0.1526 0.2479 0.0433 0.185 Uiso 0.32(2) 1 calc PR A 2
H19D H 0.1068 0.1787 0.0651 0.185 Uiso 0.32(2) 1 calc PR A 2
C20B C 0.208(4) 0.162(3) 0.0489(9) 0.28(2) Uani 0.32(2) 1 d PDU A 2
H20D H 0.2193 0.1315 0.0622 0.423 Uiso 0.32(2) 1 calc PR A 2
H20E H 0.2684 0.2029 0.0408 0.423 Uiso 0.32(2) 1 calc PR A 2
H20F H 0.1624 0.1130 0.0383 0.423 Uiso 0.32(2) 1 calc PR A 2
C21 C 0.3170(7) 0.5504(7) 0.17274(18) 0.101(3) Uani 1 1 d . . .
H21A H 0.2547 0.4977 0.1677 0.152 Uiso 1 1 calc R . .
H21B H 0.3193 0.5524 0.1897 0.152 Uiso 1 1 calc R . .
H21C H 0.3683 0.5403 0.1668 0.152 Uiso 1 1 calc R . .
Li1 Li 0.2532(7) 0.5614(8) 0.1142(2) 0.063(3) Uani 1 1 d . . .
Li2 Li 0.2219(10) 0.4012(9) 0.0881(3) 0.093(4) Uani 1 1 d . . .
Li3 Li 0.3333 0.6667 0.0637(3) 0.076(6) Uani 1 3 d S . .
C22 C 0.3108(15) 0.5764(18) 0.0175(3) 0.144(8) Uani 0.67 1 d P . .
H22A H 0.3719 0.5761 0.0161 0.173 Uiso 0.67 1 calc PR A .
H22B H 0.2919 0.5833 0.0016 0.173 Uiso 0.67 1 calc PR . .
C23 C 0.2310(13) 0.470(2) 0.0265(3) 0.229(18) Uani 0.67 1 d P A .
H23A H 0.2340 0.4217 0.0169 0.343 Uiso 0.67 1 calc PR . .
H23B H 0.1671 0.4633 0.0252 0.343 Uiso 0.67 1 calc PR . .
H23C H 0.2439 0.4624 0.0427 0.343 Uiso 0.67 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'
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'
S S 0.1246 0.1234 '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
P1 S1 Li2 130.1(4) . .
P1 S1 Li3 120.74(9) . .
Li2 S1 Li3 108.5(4) . .
P1 S1 Li1 70.9(2) . 2_665
Li2 S1 Li1 127.0(5) . 2_665
Li3 S1 Li1 82.3(4) . 2_665
P1 S1 Li1 124.4(2) . .
Li2 S1 Li1 68.0(4) . .
Li3 S1 Li1 81.9(4) . .
Li1 S1 Li1 62.4(4) 2_665 .
C1 P1 C8 118.1(3) . .
C1 P1 C2 118.0(4) . .
C8 P1 C2 100.6(3) . .
C1 P1 S1 113.8(3) . .
C8 P1 S1 102.3(2) . .
C2 P1 S1 101.6(2) . .
C1 P1 Li1 53.2(4) . 2_665
C8 P1 Li1 116.8(3) . 2_665
C2 P1 Li1 141.3(3) . 2_665
S1 P1 Li1 62.4(2) . 2_665
C1 Si1 C15 109.1(4) . .
C1 Si1 C16 116.0(5) . .
C15 Si1 C16 104.0(6) . .
C1 Si1 C14 113.8(4) . .
C15 Si1 C14 104.8(6) . .
C16 Si1 C14 108.1(6) . .
C1 Si1 Li2 38.3(4) . 2_665
C15 Si1 Li2 75.8(5) . 2_665
C16 Si1 Li2 107.9(5) . 2_665
C14 Si1 Li2 142.7(5) . 2_665
O1 Si2 C21 110.5(3) . .
O1 Si2 C21 110.5(3) . 2_665
C21 Si2 C21 108.4(3) . 2_665
O1 Si2 C21 110.5(3) . 3_565
C21 Si2 C21 108.4(3) . 3_565
C21 Si2 C21 108.4(3) 2_665 3_565
O1 Si2 Li1 29.40(19) . 3_565
C21 Si2 Li1 137.4(3) . 3_565
C21 Si2 Li1 103.3(4) 2_665 3_565
C21 Si2 Li1 87.1(4) 3_565 3_565
O1 Si2 Li1 29.4(2) . .
C21 Si2 Li1 87.1(4) . .
C21 Si2 Li1 137.4(3) 2_665 .
C21 Si2 Li1 103.3(4) 3_565 .
Li1 Si2 Li1 50.3(3) 3_565 .
O1 Si2 Li1 29.40(19) . 2_665
C21 Si2 Li1 103.3(4) . 2_665
C21 Si2 Li1 87.1(4) 2_665 2_665
C21 Si2 Li1 137.4(3) 3_565 2_665
Li1 Si2 Li1 50.3(3) 3_565 2_665
Li1 Si2 Li1 50.3(3) . 2_665
Si2 O1 Li1 126.1(3) . 3_565
Si2 O1 Li1 126.1(4) . .
Li1 O1 Li1 88.8(5) 3_565 .
Si2 O1 Li1 126.1(4) . 2_665
Li1 O1 Li1 88.8(5) 3_565 2_665
Li1 O1 Li1 88.8(5) . 2_665
C22 O3 C22 97.9(11) . 3_565
C22 O3 C22 97.9(11) . 2_665
C22 O3 C22 97.9(11) 3_565 2_665
C22 O3 Li3 119.5(8) . .
C22 O3 Li3 119.5(8) 3_565 .
C22 O3 Li3 119.5(8) 2_665 .
P1 C1 Si1 125.7(4) . .
P1 C1 Li2 118.3(6) . 2_665
Si1 C1 Li2 109.9(6) . 2_665
P1 C1 Li1 89.9(5) . 2_665
Si1 C1 Li1 120.9(5) . 2_665
Li2 C1 Li1 82.3(5) 2_665 2_665
C7 C2 C3 117.9(7) . .
C7 C2 P1 119.3(6) . .
C3 C2 P1 122.7(6) . .
C4 C3 C2 121.2(9) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 121.2(10) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 118.9(8) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.6 . .
C5 C6 C7 122.0(10) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C2 C7 C6 118.6(10) . .
C2 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
C13 C8 C9 116.1(8) . .
C13 C8 P1 121.8(7) . .
C9 C8 P1 121.9(6) . .
C10 C9 C8 118.8(9) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C11 C10 C9 124.7(11) . .
C11 C10 H10 117.7 . .
C9 C10 H10 117.6 . .
C10 C11 C12 116.4(10) . .
C10 C11 H11 121.8 . .
C12 C11 H11 121.8 . .
C13 C12 C11 118.9(11) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C12 C13 C8 125.0(11) . .
C12 C13 H13 117.5 . .
C8 C13 H13 117.5 . .
Si1 C14 H14A 109.5 . .
Si1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si1 C15 H15A 109.5 . .
Si1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si1 C15 H15C 109.4 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si1 C16 H16A 109.5 . .
Si1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C19A O2A C17A 114.3(16) . .
C19A O2A Li2 116.9(11) . .
C17A O2A Li2 123.1(12) . .
O2A C17A C18A 114.6(7) . .
O2A C17A H17A 108.7 . .
C18A C17A H17A 108.6 . .
O2A C17A H17B 108.6 . .
C18A C17A H17B 108.5 . .
H17A C17A H17B 107.6 . .
O2A C19A C20A 115.9(7) . .
O2A C19A H19A 108.3 . .
C20A C19A H19A 108.6 . .
O2A C19A H19B 108.4 . .
C20A C19A H19B 108.1 . .
H19A C19A H19B 107.4 . .
C18B C17B C19B 109(4) . .
C18B C17B H17C 108.5 . .
C19B C17B H17C 69.3 . .
C18B C17B H17D 108.4 . .
C19B C17B H17D 141.1 . .
H17C C17B H17D 107.5 . .
C17B C18B H18D 110.2 . .
C17B C18B H18E 110.3 . .
H18D C18B H18E 108.7 . .
C17B C18B H18F 110.2 . .
H18D C18B H18F 108.7 . .
H18E C18B H18F 108.7 . .
C20B C19B C17B 77(2) . .
C20B C19B H19C 107.8 . .
C17B C19B H19C 144.1 . .
C20B C19B H19D 108.6 . .
C17B C19B H19D 104.4 . .
H19C C19B H19D 107.4 . .
C19B C20B H20D 122.6 . .
C19B C20B H20E 122.1 . .
H20D C20B H20E 94.3 . .
C19B C20B H20F 121.5 . .
H20D C20B H20F 94.2 . .
H20E C20B H20F 94.8 . .
Si2 C21 H21A 109.4 . .
Si2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Si2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O1 Li1 C1 155.0(6) . 3_565
O1 Li1 S1 104.7(5) . 3_565
C1 Li1 S1 82.5(4) 3_565 3_565
O1 Li1 S1 103.9(4) . .
C1 Li1 S1 99.5(4) 3_565 .
S1 Li1 S1 92.5(3) 3_565 .
O1 Li1 Li1 45.6(2) . 2_665
C1 Li1 Li1 157.4(7) 3_565 2_665
S1 Li1 Li1 102.1(3) 3_565 2_665
S1 Li1 Li1 58.4(3) . 2_665
O1 Li1 Li1 45.6(2) . 3_565
C1 Li1 Li1 136.6(8) 3_565 3_565
S1 Li1 Li1 59.2(4) 3_565 3_565
S1 Li1 Li1 101.5(3) . 3_565
Li1 Li1 Li1 60.000(1) 2_665 3_565
O1 Li1 P1 139.0(6) . 3_565
C1 Li1 P1 36.9(3) 3_565 3_565
S1 Li1 P1 46.64(18) 3_565 3_565
S1 Li1 P1 105.6(3) . 3_565
Li1 Li1 P1 146.9(3) 2_665 3_565
Li1 Li1 P1 100.5(6) 3_565 3_565
O1 Li1 Li2 150.0(6) . .
C1 Li1 Li2 47.5(4) 3_565 .
S1 Li1 Li2 96.8(4) 3_565 .
S1 Li1 Li2 53.9(4) . .
Li1 Li1 Li2 109.9(6) 2_665 .
Li1 Li1 Li2 147.0(4) 3_565 .
P1 Li1 Li2 70.8(4) 3_565 .
O1 Li1 Si2 24.5(2) . .
C1 Li1 Si2 132.1(5) 3_565 .
S1 Li1 Si2 119.9(4) 3_565 .
S1 Li1 Si2 119.1(3) . .
Li1 Li1 Si2 64.84(16) 2_665 .
Li1 Li1 Si2 64.84(16) 3_565 .
P1 Li1 Si2 134.6(4) 3_565 .
Li2 Li1 Si2 143.3(5) . .
O1 Li1 Li3 98.4(4) . .
C1 Li1 Li3 103.7(4) 3_565 .
S1 Li1 Li3 47.57(18) 3_565 .
S1 Li1 Li3 47.50(18) . .
Li1 Li1 Li3 66.23(17) 2_665 .
Li1 Li1 Li3 66.23(17) 3_565 .
P1 Li1 Li3 81.7(3) 3_565 .
Li2 Li1 Li3 80.9(4) . .
Si2 Li1 Li3 122.9(3) . .
O2A Li2 C1 139.9(7) . 3_565
O2A Li2 S1 113.4(7) . .
C1 Li2 S1 106.3(6) 3_565 .
O2A Li2 Li1 168.1(8) . .
C1 Li2 Li1 50.2(4) 3_565 .
S1 Li2 Li1 58.2(4) . .
O2A Li2 Si1 115.9(6) . 3_565
C1 Li2 Si1 31.8(3) 3_565 3_565
S1 Li2 Si1 127.3(6) . 3_565
Li1 Li2 Si1 70.1(4) . 3_565
O3 Li3 S1 119.4(3) . 3_565
O3 Li3 S1 119.4(3) . 2_665
S1 Li3 S1 97.9(4) 3_565 2_665
O3 Li3 S1 119.4(3) . .
S1 Li3 S1 97.9(4) 3_565 .
S1 Li3 S1 97.9(4) 2_665 .
O3 Li3 Li1 152.3(2) . 3_565
S1 Li3 Li1 50.6(3) 3_565 3_565
S1 Li3 Li1 50.1(3) 2_665 3_565
S1 Li3 Li1 88.3(5) . 3_565
O3 Li3 Li1 152.3(2) . .
S1 Li3 Li1 50.1(3) 3_565 .
S1 Li3 Li1 88.3(5) 2_665 .
S1 Li3 Li1 50.6(3) . .
Li1 Li3 Li1 47.5(3) 3_565 .
O3 Li3 Li1 152.3(2) . 2_665
S1 Li3 Li1 88.3(5) 3_565 2_665
S1 Li3 Li1 50.6(3) 2_665 2_665
S1 Li3 Li1 50.1(3) . 2_665
Li1 Li3 Li1 47.5(3) 3_565 2_665
Li1 Li3 Li1 47.5(3) . 2_665
O3 C22 C23 122.7(15) . .
O3 C22 H22A 106.7 . .
C23 C22 H22A 106.6 . .
O3 C22 H22B 106.6 . .
C23 C22 H22B 106.7 . .
H22A C22 H22B 106.6 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.4 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 P1 2.093(2) .
S1 Li2 2.446(13) .
S1 Li3 2.454(8) .
S1 Li1 2.552(11) 2_665
S1 Li1 2.573(11) .
P1 C1 1.633(8) .
P1 C8 1.827(8) .
P1 C2 1.831(6) .
P1 Li1 2.721(10) 2_665
Si1 C1 1.778(8) .
Si1 C15 1.832(11) .
Si1 C16 1.893(11) .
Si1 C14 1.956(13) .
Si1 Li2 3.172(16) 2_665
Si2 O1 1.601(6) .
Si2 C21 1.874(9) .
Si2 C21 1.874(9) 2_665
Si2 C21 1.874(9) 3_565
Si2 Li1 3.123(9) 3_565
Si2 Li1 3.123(9) .
Si2 Li1 3.123(9) 2_665
O1 Li1 1.899(10) 3_565
O1 Li1 1.899(10) .
O1 Li1 1.899(10) 2_665
O3 C22 1.50(2) .
O3 C22 1.50(2) 3_565
O3 C22 1.50(2) 2_665
O3 Li3 1.926(19) .
C1 Li2 2.090(17) 2_665
C1 Li1 2.179(12) 2_665
C2 C7 1.364(11) .
C2 C3 1.404(11) .
C3 C4 1.399(12) .
C3 H3 0.9500 .
C4 C5 1.323(16) .
C4 H4 0.9500 .
C5 C6 1.368(17) .
C5 H5 0.9500 .
C6 C7 1.435(15) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C13 1.377(11) .
C8 C9 1.397(12) .
C9 C10 1.366(14) .
C9 H9 0.9500 .
C10 C11 1.349(17) .
C10 H10 0.9500 .
C11 C12 1.417(19) .
C11 H11 0.9500 .
C12 C13 1.334(14) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
O2A C19A 1.4200(10) .
O2A C17A 1.4201(10) .
O2A Li2 1.940(16) .
C17A C18A 1.4602(10) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C18A H18A 0.9807 .
C18A H18B 0.9807 .
C18A H18C 0.9807 .
C19A C20A 1.4599(11) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A H20A 0.9800 .
C20A H20B 0.9800 .
C20A H20C 0.9800 .
C17B C18B 1.4599(11) .
C17B C19B 2.02(6) .
C17B H17C 0.9900 .
C17B H17D 0.9900 .
C18B H18D 0.9875 .
C18B H18E 0.9876 .
C18B H18F 0.9875 .
C19B C20B 1.4604(14) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20B H20D 1.1050 .
C20B H20E 1.1010 .
C20B H20F 1.0957 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
Li1 C1 2.179(12) 3_565
Li1 S1 2.552(11) 3_565
Li1 Li1 2.656(18) 2_665
Li1 Li1 2.656(17) 3_565
Li1 P1 2.721(10) 3_565
Li1 Li2 2.809(18) .
Li1 Li3 3.295(18) .
Li2 C1 2.090(17) 3_565
Li2 Si1 3.172(16) 3_565
Li3 S1 2.454(8) 3_565
Li3 S1 2.454(8) 2_665
Li3 Li1 3.295(18) 3_565
Li3 Li1 3.295(18) 2_665
C22 C23 1.62(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9801 .
C23 H23B 0.9801 .
C23 H23C 0.9801 .
