#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/13/2201303.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201303
loop_
_publ_author_name
'Katarzyna Baranowska'
.
'Jaroslaw Chojnacki'
.
'Wieslaw Wojnowski'
.
'Ingo Krossing'
.
_publ_section_title
;Diaquadihydroxohexakis(tri-tert-butoxysilanethiolato)octalithium(I)--toluene
 (1/2)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m569
_journal_page_last               m570
_journal_paper_doi               10.1107/S1600536802016987
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Li8 (C12 H27 O3 S Si)6 (O H)2 (H2 O)2], 2C7 H8'
_chemical_formula_moiety         'C72 H168 Li8 O22 S6 Si6, 2C7 H8'
_chemical_formula_sum            'C86 H184 Li8 O22 S6 Si6'
_chemical_formula_weight         1986.7
_chemical_name_systematic
;
Di(aqua)dihydroxohexakis(tri-tert-butoxysilanethiolato)octalithium(I) -
toluene (1/2)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.088(3)
_cell_length_b                   27.188(5)
_cell_length_c                   17.525(4)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      4.05
_cell_volume                     6094(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        'SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'RESVIEW (Schwenk, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker IPDS'
_diffrn_measurement_method       'area IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47490
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.238
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         11732
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0696P)²+0.8026P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                10031
_reflns_number_total             11732
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6192.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201303
_cod_database_fobs_code          2201303
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Li1 0.3540(2) 0.09614(9) 0.85630(15) 0.0426(6) Uani d . 1 . . Li
S1 0.40258(3) 0.116879(14) 0.99526(2) 0.03868(10) Uani d . 1 . . S
Si1 0.32191(3) 0.177407(13) 0.94425(2) 0.03116(9) Uani d . 1 . . Si
O1 0.22702(9) 0.19555(4) 0.98355(7) 0.0467(3) Uani d . 1 . . O
C1 0.0663(2) 0.20629(16) 1.0186(2) 0.1283(14) Uani d . 1 . . C
H1A 0.0324 0.2114 0.9650 0.192 Uiso d R 1 . . H
H1B 0.0168 0.1933 1.0467 0.192 Uiso d R 1 . . H
H1C 0.0930 0.2371 1.0413 0.192 Uiso d R 1 . . H
C2 0.20943(19) 0.16138(10) 1.10654(12) 0.0758(6) Uani d . 1 . . C
H2A 0.2314 0.1922 1.1315 0.114 Uiso d R 1 . . H
H2B 0.1619 0.1454 1.1334 0.114 Uiso d R 1 . . H
H2C 0.2694 0.1408 1.1080 0.114 Uiso d R 1 . . H
C3 0.15570(15) 0.17040(9) 1.02280(13) 0.0640(5) Uani d . 1 . . C
C4 0.1189(2) 0.12246(12) 0.98174(17) 0.0934(9) Uani d . 1 . . C
H4A 0.0841 0.1291 0.9288 0.140 Uiso d R 1 . . H
H4B 0.1781 0.1015 0.9820 0.140 Uiso d R 1 . . H
H4C 0.0714 0.1064 1.0085 0.140 Uiso d R 1 . . H
O2 0.27772(8) 0.15869(4) 0.85295(5) 0.0370(2) Uani d . 1 . . O
C5 0.3049(2) 0.20371(9) 0.74205(13) 0.0817(7) Uani d . 1 . . C
H5A 0.3459 0.2285 0.7736 0.123 Uiso d R 1 . . H
H5B 0.3495 0.1771 0.7337 0.123 Uiso d R 1 . . H
H5C 0.2717 0.2176 0.6926 0.123 Uiso d R 1 . . H
C6 0.22176(15) 0.18467(6) 0.78369(9) 0.0495(4) Uani d . 1 . . C
C7 0.1533(2) 0.14649(9) 0.73574(14) 0.0888(9) Uani d . 1 . . C
H7A 0.1010 0.1358 0.7631 0.133 Uiso d R 1 . . H
H7B 0.1199 0.1604 0.6864 0.133 Uiso d R 1 . . H
H7C 0.1952 0.1189 0.7272 0.133 Uiso d R 1 . . H
C8 0.15867(19) 0.22711(8) 0.80483(13) 0.0739(6) Uani d . 1 . . C
H8A 0.1064 0.2148 0.8310 0.111 Uiso d R 1 . . H
H8B 0.2041 0.2493 0.8388 0.111 Uiso d R 1 . . H
H8C 0.1254 0.2442 0.7582 0.111 Uiso d R 1 . . H
O3 0.38847(9) 0.22686(4) 0.93626(6) 0.0443(3) Uani d . 1 A . O
C9 0.5279(5) 0.2825(2) 0.9591(3) 0.103(3) Uani d P 0.623(8) A 1 C
H9A 0.5834 0.2591 0.9617 0.155 Uiso d PR 0.623(8) A 1 H
H9B 0.4999 0.2910 0.9056 0.155 Uiso d PR 0.623(8) A 1 H
H9C 0.5545 0.3115 0.9878 0.155 Uiso d PR 0.623(8) A 1 H
C9A 0.5593(5) 0.2440(4) 1.0107(8) 0.127(6) Uani d P 0.377(8) A 2 C
H9D 0.5852 0.2413 0.9636 0.191 Uiso d PR 0.377(8) A 2 H
H9E 0.5603 0.2121 1.0346 0.191 Uiso d PR 0.377(8) A 2 H
H9F 0.6027 0.2661 1.0461 0.191 Uiso d PR 0.377(8) A 2 H
C10 0.44020(16) 0.26206(6) 0.99196(11) 0.0545(4) Uani d . 1 . . C
C11 0.3531(6) 0.30315(18) 0.9860(3) 0.0972(18) Uani d P 0.623(8) A 1 C
H11A 0.2902 0.2965 1.0041 0.146 Uiso d PR 0.623(8) A 1 H
H11B 0.3884 0.3308 1.0140 0.146 Uiso d PR 0.623(8) A 1 H
H11C 0.3358 0.3105 0.9312 0.146 Uiso d PR 0.623(8) A 1 H
C11A 0.4273(11) 0.3123(3) 0.9692(5) 0.110(5) Uani d P 0.377(8) A 2 C
H11D 0.3580 0.3257 0.9564 0.165 Uiso d PR 0.377(8) A 2 H
H11E 0.4564 0.3117 0.9233 0.165 Uiso d PR 0.377(8) A 2 H
H11F 0.4703 0.3322 1.0085 0.165 Uiso d PR 0.377(8) A 2 H
C12 0.4697(6) 0.2422(2) 1.0705(3) 0.083(2) Uani d P 0.623(8) A 1 C
H12A 0.5171 0.2148 1.0782 0.124 Uiso d PR 0.623(8) A 1 H
H12B 0.4983 0.2684 1.1052 0.124 Uiso d PR 0.623(8) A 1 H
H12C 0.4038 0.2321 1.0811 0.124 Uiso d PR 0.623(8) A 1 H
C12A 0.4148(11) 0.2567(6) 1.0751(7) 0.106(5) Uani d P 0.377(8) A 2 C
H12D 0.3438 0.2679 1.0678 0.080 Uiso d PR 0.377(8) A 2 H
H12E 0.4199 0.2238 1.0958 0.080 Uiso d PR 0.377(8) A 2 H
H12F 0.4595 0.2781 1.1110 0.080 Uiso d PR 0.377(8) A 2 H
Li2 0.61825(19) 0.05337(9) 0.91064(13) 0.0358(5) Uani d . 1 . . Li
S2 0.49948(3) 0.083604(13) 0.78254(2) 0.03587(9) Uani d . 1 . . S
Si2 0.64987(3) 0.083239(14) 0.76353(2) 0.03103(10) Uani d . 1 . . Si
O4 0.71906(7) 0.05744(4) 0.84372(5) 0.0335(2) Uani d . 1 . . O
C13 0.81269(17) -0.01748(8) 0.83322(16) 0.0751(6) Uani d . 1 . . C
H13A 0.7665 -0.0346 0.8599 0.113 Uiso d R 1 . . H
H13B 0.8802 -0.0329 0.8445 0.113 Uiso d R 1 . . H
H13C 0.7847 -0.0185 0.7780 0.113 Uiso d R 1 . . H
C14 0.86042(15) 0.03943(10) 0.94834(11) 0.0662(6) Uani d . 1 . . C
H14A 0.8144 0.0210 0.9736 0.099 Uiso d R 1 . . H
H14B 0.8603 0.0733 0.9637 0.099 Uiso d R 1 . . H
H14C 0.9300 0.0265 0.9634 0.099 Uiso d R 1 . . H
C15 0.89667(14) 0.06402(9) 0.81966(12) 0.0640(5) Uani d . 1 . . C
H15A 0.9018 0.0974 0.8378 0.096 Uiso d R 1 . . H
H15B 0.8698 0.0635 0.7643 0.096 Uiso d R 1 . . H
H15C 0.9647 0.0491 0.8313 0.096 Uiso d R 1 . . H
C16 0.82336(12) 0.03555(7) 0.86037(9) 0.0445(4) Uani d . 1 . . C
O5 0.66903(9) 0.04873(4) 0.69258(6) 0.0417(2) Uani d . 1 . . O
C17 0.6687(3) 0.00699(11) 0.57554(15) 0.1148(12) Uani d . 1 . . C
H17A 0.7396 -0.0031 0.5958 0.172 Uiso d R 1 . . H
H17B 0.6566 0.0092 0.5197 0.172 Uiso d R 1 . . H
H17C 0.6217 -0.0167 0.5899 0.172 Uiso d R 1 . . H
C18 0.65093(16) 0.05613(8) 0.60875(9) 0.0566(5) Uani d . 1 . . C
C19 0.7305(3) 0.09155(13) 0.59065(14) 0.1177(13) Uani d . 1 . . C
H19A 0.8009 0.0789 0.6118 0.177 Uiso calc R 1 . . H
H19B 0.7221 0.1235 0.6144 0.177 Uiso calc R 1 . . H
H19C 0.7205 0.0954 0.5339 0.177 Uiso calc R 1 . . H
C20 0.5422(3) 0.07361(19) 0.57973(13) 0.1398(17) Uani d . 1 . . C
H20A 0.5329 0.1045 0.6039 0.210 Uiso d R 1 . . H
H20B 0.4941 0.0499 0.5925 0.210 Uiso d R 1 . . H
H20C 0.5293 0.0778 0.5241 0.210 Uiso d R 1 . . H
O6 0.69754(9) 0.13643(4) 0.74817(6) 0.0450(3) Uani d . 1 . . O
C21 0.6068(2) 0.21254(9) 0.7494(2) 0.1012(9) Uani d . 1 . . C
H21A 0.5487 0.1976 0.7660 0.152 Uiso d R 1 . . H
H21B 0.5947 0.2119 0.6935 0.152 Uiso d R 1 . . H
H21C 0.6142 0.2460 0.7673 0.152 Uiso d R 1 . . H
C22 0.7224(2) 0.18048(9) 0.87132(13) 0.0830(7) Uani d . 1 . . C
H22A 0.6622 0.1657 0.8852 0.124 Uiso d R 1 . . H
H22B 0.7332 0.2127 0.8940 0.124 Uiso d R 1 . . H
H22C 0.7828 0.1605 0.8905 0.124 Uiso d R 1 . . H
C23 0.7989(2) 0.20821(9) 0.75963(18) 0.0921(9) Uani d . 1 . . C
H23A 0.7863 0.2109 0.7038 0.138 Uiso d R 1 . . H
H23B 0.8597 0.1882 0.7778 0.138 Uiso d R 1 . . H
H23C 0.8102 0.2404 0.7825 0.138 Uiso d R 1 . . H
C24 0.70470(17) 0.18452(7) 0.78309(11) 0.0564(4) Uani d . 1 . . C
Li3 0.46363(18) 0.00101(9) 0.82350(13) 0.0331(5) Uani d . 1 . . Li
S3 0.27493(3) 0.011720(12) 0.853421(18) 0.03073(9) Uani d . 1 . . S
Si3 0.27025(3) -0.050209(13) 0.784603(19) 0.02714(9) Uani d . 1 . . Si
O7 0.18441(8) -0.05102(4) 0.70316(5) 0.0367(2) Uani d . 1 . . O
C25 0.23262(18) 0.01956(8) 0.63263(11) 0.0650(5) Uani d . 1 . . C
H25A 0.2874 0.0009 0.6177 0.097 Uiso d R 1 . . H
H25B 0.2599 0.0365 0.6807 0.097 Uiso d R 1 . . H
H25C 0.2055 0.0430 0.5925 0.097 Uiso d R 1 . . H
C26 0.10487(19) -0.04469(9) 0.56998(10) 0.0722(6) Uani d . 1 . . C
H26A 0.0506 -0.0664 0.5785 0.108 Uiso d R 1 . . H
H26B 0.1610 -0.0636 0.5574 0.108 Uiso d R 1 . . H
H26C 0.0774 -0.0229 0.5276 0.108 Uiso d R 1 . . H
C27 0.14567(14) -0.01485(6) 0.64379(9) 0.0476(4) Uani d . 1 . . C
C28 0.05776(16) 0.01324(8) 0.66865(12) 0.0651(5) Uani d . 1 . . C
H28A 0.0044 -0.0094 0.6761 0.098 Uiso d R 1 . . H
H28B 0.0285 0.0366 0.6289 0.098 Uiso d R 1 . . H
H28C 0.0848 0.0303 0.7167 0.098 Uiso d R 1 . . H
O8 0.24940(7) -0.10048(4) 0.83109(5) 0.0326(2) Uani d . 1 . . O
C29 0.18610(16) -0.16786(7) 0.89315(11) 0.0580(5) Uani d . 1 . . C
H29A 0.2019 -0.1510 0.9424 0.087 Uiso d R 1 . . H
H29B 0.2464 -0.1860 0.8862 0.087 Uiso d R 1 . . H
H29C 0.1289 -0.1901 0.8923 0.087 Uiso d R 1 . . H
C30 0.12976(15) -0.15707(7) 0.74931(11) 0.0552(4) Uani d . 1 . . C
H30A 0.1100 -0.1335 0.7081 0.083 Uiso d R 1 . . H
H30B 0.0728 -0.1794 0.7490 0.083 Uiso d R 1 . . H
H30C 0.1898 -0.1751 0.7416 0.083 Uiso d R 1 . . H
C31 0.15624(12) -0.13053(6) 0.82741(9) 0.0393(3) Uani d . 1 . . C
C32 0.06662(13) -0.09771(8) 0.83899(11) 0.0542(4) Uani d . 1 . . C
H32A 0.0497 -0.0748 0.7964 0.081 Uiso d R 1 . . H
H32B 0.0871 -0.0800 0.8872 0.081 Uiso d R 1 . . H
H32C 0.0065 -0.1176 0.8407 0.081 Uiso d R 1 . . H
O9 0.39054(7) -0.05571(3) 0.76993(5) 0.0309(2) Uani d . 1 . . O
C33 0.44418(12) -0.09355(6) 0.73312(8) 0.0377(3) Uani d . 1 . . C
C34 0.45868(18) -0.13913(7) 0.78346(12) 0.0625(5) Uani d . 1 . . C
H34A 0.3917 -0.1536 0.7832 0.094 Uiso d R 1 . . H
H34B 0.4919 -0.1305 0.8360 0.094 Uiso d R 1 . . H
H34C 0.5016 -0.1623 0.7632 0.094 Uiso d R 1 . . H
C35 0.3822(2) -0.10533(11) 0.65305(12) 0.0934(10) Uani d . 1 . . C
H35A 0.3753 -0.0763 0.6212 0.140 Uiso d R 1 . . H
H35B 0.3140 -0.1168 0.6568 0.140 Uiso d R 1 . . H
H35C 0.4174 -0.1304 0.6300 0.140 Uiso d R 1 . . H
C36 0.5494(2) -0.07117(9) 0.7327(2) 0.1045(11) Uani d . 1 . . C
H36A 0.5404 -0.0423 0.7003 0.157 Uiso d R 1 . . H
H36B 0.5918 -0.0946 0.7126 0.157 Uiso d R 1 . . H
H36C 0.5832 -0.0623 0.7850 0.157 Uiso d R 1 . . H
O11 0.54664(7) -0.00555(3) 0.92782(5) 0.0303(2) Uani d . 1 . . O
H11G 0.5807 -0.0350 0.9324 0.036 Uiso d R 1 . . H
Li4 0.41519(19) -0.01426(10) 0.96272(13) 0.0369(5) Uani d . 1 . . Li
O10 0.37146(8) -0.08350(4) 0.98571(5) 0.0354(2) Uani d . 1 . . O
H10B 0.4221 -0.1014 0.9858 0.043 Uiso d R 1 . . H
H10A 0.3246 -0.0918 0.9437 0.043 Uiso d R 1 . . H
C56 0.2680(8) -0.3710(4) 1.0311(4) 0.107(4) Uani d PD 0.639(7) B 1 C
H56A 0.3211 -0.3937 1.0234 0.128 Uiso d PR 0.639(7) B 1 H
C52 0.1793(7) -0.3331(3) 1.1145(5) 0.112(4) Uani d PD 0.639(7) B 1 C
H52A 0.1736 -0.3231 1.1660 0.134 Uiso d PR 0.639(7) B 1 H
C55 0.1985(7) -0.3535(3) 0.9657(3) 0.130(3) Uani d PD 0.639(7) B 1 C
H55A 0.2015 -0.3655 0.9147 0.156 Uiso d PR 0.639(7) B 1 H
C51 0.2606(3) -0.36238(14) 1.1041(2) 0.0735(14) Uani d PD 0.639(7) B 1 C
C54 0.1203(11) -0.3204(6) 0.9762(6) 0.217(10) Uani d PD 0.639(7) B 1 C
H54A 0.0837 -0.3017 0.9323 0.261 Uiso d PR 0.639(7) B 1 H
C53 0.1151(6) -0.3095(2) 1.0533(6) 0.154(4) Uani d PD 0.639(7) B 1 C
H53A 0.0555 -0.2912 1.0612 0.185 Uiso d PR 0.639(7) B 1 H
C50 0.3302(10) -0.3822(4) 1.1690(8) 0.154(5) Uani d PD 0.639(7) B 1 C
H50A 0.3799 -0.4039 1.1535 0.185 Uiso d PR 0.639(7) B 1 H
H50B 0.3666 -0.3559 1.2001 0.185 Uiso d PR 0.639(7) B 1 H
H50C 0.2893 -0.4001 1.1991 0.185 Uiso d PR 0.639(7) B 1 H
C61 0.1943(5) -0.3371(2) 1.0309(4) 0.076(2) Uani d PD 0.361(7) B 2 C
C62 0.2022(10) -0.3247(4) 1.1085(5) 0.082(4) Uani d PD 0.361(7) B 2 C
H62A 0.1577 -0.3022 1.1285 0.099 Uiso d PR 0.361(7) B 2 H
C65 0.3262(9) -0.3986(5) 1.0674(9) 0.158(6) Uani d PD 0.361(7) B 2 C
H65A 0.3683 -0.4219 1.0464 0.189 Uiso d PR 0.361(7) B 2 H
C64 0.3325(12) -0.3882(6) 1.1460(8) 0.162(11) Uani d PD 0.361(7) B 2 C
H64A 0.3869 -0.4060 1.1804 0.194 Uiso d PR 0.361(7) B 2 H
C66 0.2529(11) -0.3753(6) 1.0108(7) 0.082(4) Uani d PD 0.361(7) B 2 C
H66A 0.2464 -0.3788 0.9555 0.098 Uiso d PR 0.361(7) B 2 H
C63 0.2631(11) -0.3538(4) 1.1661(5) 0.161(9) Uani d PD 0.361(7) B 2 C
H63A 0.2689 -0.3507 1.2214 0.193 Uiso d PR 0.361(7) B 2 H
C60 0.1290(11) -0.3143(6) 0.9750(8) 0.152(11) Uani d PD 0.361(7) B 2 C
H60A 0.1306 -0.3212 0.9215 0.182 Uiso d PR 0.361(7) B 2 H
H60B 0.0627 -0.3242 0.9850 0.182 Uiso d PR 0.361(7) B 2 H
H60C 0.1387 -0.2797 0.9846 0.182 Uiso d PR 0.361(7) B 2 H
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'
Si Si 0.0817 0.0704 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Li1 S1 . . 81.57(9) no
O2 Li1 S3 . . 125.76(14) no
S1 Li1 S3 . . 104.42(10) no
O2 Li1 S2 . . 122.10(12) no
S1 Li1 S2 . . 118.20(11) no
S3 Li1 S2 . . 102.54(9) no
O2 Li1 Si1 . . 36.17(5) no
S1 Li1 Si1 . . 45.77(5) no
S3 Li1 Si1 . . 128.86(11) no
S2 Li1 Si1 . . 127.39(11) no
O2 Li1 Li3 . . 167.76(13) no
S1 Li1 Li3 . . 110.32(10) no
S3 Li1 Li3 . . 55.53(7) no
S2 Li1 Li3 . . 50.32(6) no
Si1 Li1 Li3 . . 154.96(11) no
O2 Li1 Li4 . . 143.77(12) no
S1 Li1 Li4 . . 71.87(7) no
S3 Li1 Li4 . . 44.07(6) no
S2 Li1 Li4 . . 92.54(8) no
Si1 Li1 Li4 . . 115.26(9) no
Li3 Li1 Li4 . . 47.23(7) no
Si1 S1 Li1 . . 75.57(6) yes
O1 Si1 O3 . . 104.97(6) no
O1 Si1 O2 . . 111.17(6) no
O3 Si1 O2 . . 104.71(6) no
O1 Si1 S1 . . 115.38(5) no
O3 Si1 S1 . . 117.71(5) no
O2 Si1 S1 . . 102.44(4) no
O1 Si1 Li1 . . 134.31(8) no
O3 Si1 Li1 . . 117.62(7) no
S1 Si1 Li1 . . 58.65(6) no
C3 O1 Si1 . . 133.63(12) no
C3 C1 H1A . . 109.4 no
C3 C1 H1B . . 109.6 no
H1A C1 H1B . . 109.5 no
C3 C1 H1C . . 109.4 no
H1A C1 H1C . . 109.5 no
H1B C1 H1C . . 109.5 no
C3 C2 H2A . . 109.6 no
C3 C2 H2B . . 109.5 no
H2A C2 H2B . . 109.5 no
C3 C2 H2C . . 109.3 no
H2A C2 H2C . . 109.5 no
H2B C2 H2C . . 109.5 no
O1 C3 C2 . . 109.01(16) no
O1 C3 C1 . . 104.0(2) no
C2 C3 C1 . . 110.4(2) no
O1 C3 C4 . . 110.67(17) no
C2 C3 C4 . . 111.0(2) no
C1 C3 C4 . . 111.5(2) no
C3 C4 H4A . . 109.5 no
C3 C4 H4B . . 109.4 no
H4A C4 H4B . . 109.5 no
C3 C4 H4C . . 109.5 no
H4A C4 H4C . . 109.5 no
H4B C4 H4C . . 109.5 no
C6 O2 Si1 . . 131.54(10) no
C6 O2 Li1 . . 127.24(12) no
Si1 O2 Li1 . . 99.51(9) no
C6 C5 H5A . . 109.4 no
C6 C5 H5B . . 109.6 no
H5A C5 H5B . . 109.5 no
C6 C5 H5C . . 109.4 no
H5A C5 H5C . . 109.5 no
H5B C5 H5C . . 109.5 no
O2 C6 C7 . . 105.34(14) no
O2 C6 C8 . . 111.69(14) no
C7 C6 C8 . . 111.84(19) no
O2 C6 C5 . . 106.22(15) no
C7 C6 C5 . . 111.6(2) no
C8 C6 C5 . . 109.96(18) no
C6 C7 H7A . . 109.4 no
C6 C7 H7B . . 109.5 no
H7A C7 H7B . . 109.5 no
C6 C7 H7C . . 109.5 no
H7A C7 H7C . . 109.5 no
H7B C7 H7C . . 109.5 no
C6 C8 H8A . . 109.5 no
C6 C8 H8B . . 109.5 no
H8A C8 H8B . . 109.5 no
C6 C8 H8C . . 109.5 no
H8A C8 H8C . . 109.5 no
H8B C8 H8C . . 109.5 no
C10 O3 Si1 . . 132.82(10) no
C10 C9 H9A . . 111.7 no
C10 C9 H9B . . 107.5 no
H9A C9 H9B . . 109.5 no
C10 C9 H9C . . 109.1 no
H9A C9 H9C . . 109.5 no
H9B C9 H9C . . 109.5 no
C10 C9 H9D . . 97.7 no
C10 C9 H11E . . 83.1 no
C10 C9A H9A . . 99.1 no
C10 C9A H9D . . 110.7 no
C10 C9A H9E . . 106.8 no
C10 C9A H9F . . 110.9 no
H9D C9A H9F . . 109.5 no
H9E C9A H9F . . 109.5 no
C11A C10 O3 . . 116.1(3) no
C11A C10 C12 . . 127.9(4) no
O3 C10 C12 . . 112.9(3) no
C11A C10 C9 . . 65.8(6) no
O3 C10 C9 . . 106.1(2) no
C12 C10 C9 . . 115.6(4) no
C11A C10 C12A . . 108.3(7) no
O3 C10 C12A . . 114.1(5) no
C9 C10 C12A . . 136.3(5) no
O3 C10 C11 . . 101.4(2) no
C12 C10 C11 . . 111.6(4) no
C9 C10 C11 . . 108.2(4) no
C12A C10 C11 . . 80.5(6) no
C11A C10 C9A . . 113.9(7) no
O3 C10 C9A . . 103.5(3) no
C12 C10 C9A . . 68.9(6) no
C9 C10 C9A . . 53.1(5) no
C12A C10 C9A . . 99.7(7) no
C11 C10 C9A . . 152.4(4) no
C10 C11 H11A . . 120.0 no
C10 C11 H11B . . 104.8 no
H11A C11 H11B . . 109.5 no
C10 C11 H11C . . 103.1 no
H11A C11 H11C . . 109.5 no
H11B C11 H11C . . 109.5 no
C10 C11 H11D . . 114.9 no
C10 C11A H11B . . 106.0 no
C10 C11A H11C . . 99.1 no
H11B C11A H11C . . 82.3 no
C10 C11A H11D . . 118.8 no
C10 C11A H11E . . 100.1 no
H11D C11A H11E . . 109.5 no
C10 C11A H11F . . 108.9 no
H11D C11A H11F . . 109.5 no
H11E C11A H11F . . 109.5 no
C10 C12 H12A . . 117.1 no
C10 C12 H12B . . 108.3 no
H12A C12 H12B . . 109.5 no
C10 C12 H12C . . 102.7 no
H12A C12 H12C . . 109.5 no
H12B C12 H12C . . 109.5 no
C10 C12 H12E . . 122.7 no
C10 C12 H12F . . 102.2 no
C10 C12A H12B . . 91.8 no
C10 C12A H12C . . 108.7 no
H12B C12A H12C . . 113.8 no
C10 C12A H12D . . 103.6 no
C10 C12A H12E . . 115.2 no
H12D C12A H12E . . 109.5 no
C10 C12A H12F . . 109.4 no
H12D C12A H12F . . 109.5 no
H12E C12A H12F . . 109.5 no
O11 Li2 O4 . . 124.08(14) no
O11 Li2 O10 . 3_657 98.23(10) no
O4 Li2 O10 . 3_657 127.55(13) no
O11 Li2 S2 . . 100.31(10) no
O4 Li2 S2 . . 79.50(8) no
O10 Li2 S2 3_657 . 125.48(12) no
O11 Li2 Li4 . 3_657 48.78(8) yes
O4 Li2 Li4 . 3_657 143.35(14) no
O10 Li2 Li4 3_657 3_657 50.92(8) no
S2 Li2 Li4 . 3_657 134.35(11) no
O11 Li2 Li3 . . 46.09(8) yes
O4 Li2 Li3 . . 102.36(11) no
O10 Li2 Li3 3_657 . 130.04(12) yes
S2 Li2 Li3 . . 55.17(7) yes
Li4 Li2 Li3 3_657 . 91.48(10) yes
O11 Li2 Si2 . . 123.91(11) no
O4 Li2 Si2 . . 35.07(5) no
O10 Li2 Si2 3_657 . 136.83(12) no
S2 Li2 Si2 . . 44.74(4) no
Li4 Li2 Si2 3_657 . 172.23(12) no
Li3 Li2 Si2 . . 82.59(8) no
O11 Li2 Li4 . . 25.32(7) no
O4 Li2 Li4 . . 146.59(12) no
O10 Li2 Li4 3_657 . 83.42(9) no
S2 Li2 Li4 . . 92.49(8) no
Li4 Li2 Li4 3_657 . 44.29(9) no
Li3 Li2 Li4 . . 49.14(7) no
Si2 Li2 Li4 . . 130.99(9) no
Si2 S2 Li3 . . 107.05(6) no
Si2 S2 Li1 . . 157.74(7) no
Li3 S2 Li1 . . 76.20(8) no
Si2 S2 Li2 . . 73.72(6) no
Li3 S2 Li2 . . 64.37(8) no
Li1 S2 Li2 . . 88.75(8) no
O5 Si2 O6 . . 105.18(6) no
O5 Si2 O4 . . 105.08(6) no
O6 Si2 O4 . . 111.00(6) no
O5 Si2 S2 . . 115.78(5) no
O6 Si2 S2 . . 115.88(5) no
O4 Si2 S2 . . 103.49(4) no
O5 Si2 Li2 . . 127.79(7) no
O6 Si2 Li2 . . 123.10(7) no
O4 Si2 Li2 . . 42.41(6) no
S2 Si2 Li2 . . 61.54(6) no
C16 O4 Si2 . . 131.38(9) no
C16 O4 Li2 . . 125.52(11) no
Si2 O4 Li2 . . 102.52(9) no
C16 C13 H13A . . 109.5 no
C16 C13 H13B . . 109.4 no
H13A C13 H13B . . 109.5 no
C16 C13 H13C . . 109.5 no
H13A C13 H13C . . 109.5 no
H13B C13 H13C . . 109.5 no
C16 C14 H14A . . 109.6 no
C16 C14 H14B . . 109.4 no
H14A C14 H14B . . 109.5 no
C16 C14 H14C . . 109.5 no
H14A C14 H14C . . 109.5 no
H14B C14 H14C . . 109.5 no
C16 C15 H15A . . 109.4 no
C16 C15 H15B . . 109.5 no
H15A C15 H15B . . 109.5 no
C16 C15 H15C . . 109.5 no
H15A C15 H15C . . 109.5 no
H15B C15 H15C . . 109.5 no
O4 C16 C13 . . 107.76(14) no
O4 C16 C14 . . 104.96(13) no
C13 C16 C14 . . 111.91(18) no
O4 C16 C15 . . 110.75(15) no
C13 C16 C15 . . 111.21(17) no
C14 C16 C15 . . 110.06(16) no
C18 O5 Si2 . . 132.72(12) no
C18 C17 H17A . . 109.2 no
C18 C17 H17B . . 109.6 no
H17A C17 H17B . . 109.5 no
C18 C17 H17C . . 109.6 no
H17A C17 H17C . . 109.5 no
H17B C17 H17C . . 109.5 no
O5 C18 C20 . . 109.26(16) no
O5 C18 C17 . . 105.35(18) no
C20 C18 C17 . . 111.7(3) no
O5 C18 C19 . . 109.34(17) no
C20 C18 C19 . . 112.3(3) no
C17 C18 C19 . . 108.6(2) no
C18 C19 H19A . . 109.5 no
C18 C19 H19B . . 109.5 no
H19A C19 H19B . . 109.5 no
C18 C19 H19C . . 109.5 no
H19A C19 H19C . . 109.5 no
H19B C19 H19C . . 109.5 no
C18 C20 H20A . . 109.4 no
C18 C20 H20B . . 109.5 no
H20A C20 H20B . . 109.5 no
C18 C20 H20C . . 109.6 no
H20A C20 H20C . . 109.5 no
H20B C20 H20C . . 109.5 no
C24 O6 Si2 . . 137.17(10) no
C24 C21 H21A . . 109.4 no
C24 C21 H21B . . 109.6 no
H21A C21 H21B . . 109.5 no
C24 C21 H21C . . 109.5 no
H21A C21 H21C . . 109.5 no
H21B C21 H21C . . 109.4 no
C24 C22 H22A . . 109.4 no
C24 C22 H22B . . 109.5 no
H22A C22 H22B . . 109.5 no
C24 C22 H22C . . 109.5 no
H22A C22 H22C . . 109.5 no
H22B C22 H22C . . 109.5 no
C24 C23 H23A . . 109.5 no
C24 C23 H23B . . 109.4 no
H23A C23 H23B . . 109.5 no
C24 C23 H23C . . 109.5 no
H23A C23 H23C . . 109.5 no
H23B C23 H23C . . 109.5 no
O6 C24 C21 . . 108.74(19) no
O6 C24 C22 . . 110.46(15) no
C21 C24 C22 . . 111.7(2) no
O6 C24 C23 . . 104.65(17) no
C21 C24 C23 . . 110.6(2) no
C22 C24 C23 . . 110.4(2) no
O11 Li3 O9 . . 120.30(13) no
O11 Li3 S2 . . 105.08(10) no
O9 Li3 S2 . . 133.96(11) no
O11 Li3 S3 . . 100.61(9) no
O9 Li3 S3 . . 78.42(8) no
S2 Li3 S3 . . 101.73(9) no
O11 Li3 Li2 . . 45.64(8) no
O9 Li3 Li2 . . 158.76(14) no
S2 Li3 Li2 . . 60.46(7) no
S3 Li3 Li2 . . 116.96(10) no
O11 Li3 Li4 . . 46.88(7) no
O9 Li3 Li4 . . 97.43(10) no
S2 Li3 Li4 . . 120.61(11) no
S3 Li3 Li4 . . 54.97(7) no
Li2 Li3 Li4 . . 81.90(9) yes
O11 Li3 Si3 . . 118.46(10) no
O9 Li3 Si3 . . 34.43(5) no
S2 Li3 Si3 . . 126.80(9) no
S3 Li3 Si3 . . 44.00(4) no
Li2 Li3 Si3 . . 157.80(10) no
Li4 Li3 Si3 . . 76.81(8) no
O11 Li3 Li1 . . 95.28(10) no
O9 Li3 Li1 . . 123.78(12) no
S2 Li3 Li1 . . 53.47(7) no
S3 Li3 Li1 . . 51.52(7) no
Li2 Li3 Li1 . . 76.79(10) no
Li4 Li3 Li1 . . 75.52(10) no
Si3 Li3 Li1 . . 91.72(9) no
Si3 S3 Li4 . . 98.36(6) no
Si3 S3 Li1 . . 135.83(6) no
Li4 S3 Li1 . . 90.60(9) no
Si3 S3 Li3 . . 73.01(5) no
Li4 S3 Li3 . . 63.19(8) no
Li1 S3 Li3 . . 72.95(8) no
O7 Si3 O8 . . 105.59(5) no
O7 Si3 O9 . . 111.53(6) no
O8 Si3 O9 . . 105.39(5) no
O7 Si3 S3 . . 117.08(4) no
O8 Si3 S3 . . 112.09(4) no
O9 Si3 S3 . . 104.67(4) no
O7 Si3 Li3 . . 129.38(6) no
O8 Si3 Li3 . . 121.44(6) no
O9 Si3 Li3 . . 41.71(6) no
S3 Si3 Li3 . . 62.99(5) no
C27 O7 Si3 . . 134.31(10) no
C27 C25 H25A . . 109.5 no
C27 C25 H25B . . 109.5 no
H25A C25 H25B . . 109.5 no
C27 C25 H25C . . 109.5 no
H25A C25 H25C . . 109.5 no
H25B C25 H25C . . 109.5 no
C27 C26 H26A . . 109.5 no
C27 C26 H26B . . 109.4 no
H26A C26 H26B . . 109.5 no
C27 C26 H26C . . 109.5 no
H26A C26 H26C . . 109.5 no
H26B C26 H26C . . 109.5 no
O7 C27 C25 . . 110.77(14) no
O7 C27 C28 . . 107.89(14) no
C25 C27 C28 . . 111.16(17) no
O7 C27 C26 . . 104.80(14) no
C25 C27 C26 . . 110.86(17) no
C28 C27 C26 . . 111.13(16) no
C27 C28 H28A . . 109.5 no
C27 C28 H28B . . 109.5 no
H28A C28 H28B . . 109.5 no
C27 C28 H28C . . 109.5 no
H28A C28 H28C . . 109.5 no
H28B C28 H28C . . 109.5 no
C31 O8 Si3 . . 132.02(9) no
C31 C29 H29A . . 109.5 no
C31 C29 H29B . . 109.4 no
H29A C29 H29B . . 109.5 no
C31 C29 H29C . . 109.5 no
H29A C29 H29C . . 109.5 no
H29B C29 H29C . . 109.5 no
C31 C30 H30A . . 109.5 no
C31 C30 H30B . . 109.5 no
H30A C30 H30B . . 109.5 no
C31 C30 H30C . . 109.4 no
H30A C30 H30C . . 109.5 no
H30B C30 H30C . . 109.5 no
O8 C31 C30 . . 109.55(12) no
O8 C31 C32 . . 109.07(13) no
C30 C31 C32 . . 111.32(14) no
O8 C31 C29 . . 105.19(12) no
C30 C31 C29 . . 109.72(15) no
C32 C31 C29 . . 111.80(14) no
C31 C32 H32A . . 109.5 no
C31 C32 H32B . . 109.4 no
H32A C32 H32B . . 109.5 no
C31 C32 H32C . . 109.5 no
H32A C32 H32C . . 109.5 no
H32B C32 H32C . . 109.5 no
C33 O9 Si3 . . 133.66(9) no
C33 O9 Li3 . . 122.30(11) no
Si3 O9 Li3 . . 103.86(8) no
O9 C33 C35 . . 110.25(13) no
O9 C33 C36 . . 103.99(13) no
C35 C33 C36 . . 113.3(2) no
O9 C33 C34 . . 109.31(12) no
C35 C33 C34 . . 110.35(18) no
C36 C33 C34 . . 109.43(19) no
C33 C34 H34A . . 109.4 no
C33 C34 H34B . . 109.5 no
H34A C34 H34B . . 109.5 no
C33 C34 H34C . . 109.5 no
H34A C34 H34C . . 109.5 no
H34B C34 H34C . . 109.5 no
C33 C35 H35A . . 109.5 no
C33 C35 H35B . . 109.4 no
H35A C35 H35B . . 109.5 no
C33 C35 H35C . . 109.5 no
H35A C35 H35C . . 109.5 no
H35B C35 H35C . . 109.5 no
C33 C36 H36A . . 109.6 no
C33 C36 H36B . . 109.5 no
H36A C36 H36B . . 109.5 no
C33 C36 H36C . . 109.4 no
H36A C36 H36C . . 109.5 no
H36B C36 H36C . . 109.5 no
Li2 O11 Li3 . . 88.26(10) no
Li2 O11 Li4 . 3_657 83.78(10) no
Li3 O11 Li4 . 3_657 151.88(12) no
Li2 O11 Li4 . . 130.01(12) no
Li3 O11 Li4 . . 87.23(10) no
Li4 O11 Li4 3_657 . 77.59(11) no
Li2 O11 H11G . . 120.2 no
Li3 O11 H11G . . 109.3 no
Li4 O11 H11G 3_657 . 97.9 no
Li4 O11 H11G . . 108.2 no
O11 Li4 O11 3_657 . 102.41(11) no
O11 Li4 O10 3_657 . 94.87(10) no
O11 Li4 O10 . . 118.48(14) no
O11 Li4 Li4 3_657 3_657 51.31(9) no
O11 Li4 Li4 . 3_657 51.09(9) no
O10 Li4 Li4 . 3_657 116.66(16) no
O11 Li4 S3 3_657 . 132.78(13) no
O11 Li4 S3 . . 106.38(10) no
O10 Li4 S3 . . 103.03(10) no
Li4 Li4 S3 3_657 . 140.04(16) no
O11 Li4 Li2 3_657 3_657 47.43(8) no
O11 Li4 Li2 . 3_657 129.71(13) no
O10 Li4 Li2 . 3_657 48.83(8) no
Li4 Li4 Li2 3_657 3_657 88.37(12) yes
S3 Li4 Li2 . 3_657 123.61(11) no
O11 Li4 Li3 3_657 . 142.27(13) no
O11 Li4 Li3 . . 45.89(8) no
O10 Li4 Li3 . . 117.05(12) no
Li4 Li4 Li3 3_657 . 94.23(13) yes
S3 Li4 Li3 . . 61.84(7) no
Li2 Li4 Li3 3_657 . 164.31(14) yes
O11 Li4 Li2 3_657 . 93.49(9) no
O11 Li4 Li2 . . 24.67(6) no
O10 Li4 Li2 . . 142.91(12) no
Li4 Li4 Li2 3_657 . 47.33(9) yes
S3 Li4 Li2 . . 97.37(8) no
Li2 Li4 Li2 3_657 . 135.71(9) no
Li3 Li4 Li2 . . 48.96(7) no
O11 Li4 Li1 3_657 . 105.44(11) no
O11 Li4 Li1 . . 81.26(9) no
O10 Li4 Li1 . . 148.13(11) no
Li4 Li4 Li1 3_657 . 95.20(13) no
S3 Li4 Li1 . . 45.33(6) no
Li2 Li4 Li1 3_657 . 137.98(12) no
Li3 Li4 Li1 . . 57.25(8) no
Li2 Li4 Li1 . . 61.11(7) no
Li2 O10 Li4 3_657 . 80.25(10) no
Li2 O10 H10B 3_657 . 110.3 no
Li4 O10 H10B . . 106.7 no
Li2 O10 H10A 3_657 . 140.8 no
Li4 O10 H10A . . 104.2 no
H10B O10 H10A . . 105.6 no
C51 C56 C55 . . 124.6(6) no
C51 C56 H56A . . 116.9 no
C55 C56 H56A . . 118.1 no
C53 C52 C51 . . 122.1(6) no
C53 C52 H52A . . 116.5 no
C51 C52 H52A . . 120.4 no
C56 C55 C54 . . 118.6(6) no
C56 C55 H55A . . 120.3 no
C54 C55 H55A . . 120.9 no
C56 C51 C52 . . 116.7(6) no
C56 C51 C50 . . 123.1(8) no
C52 C51 C50 . . 120.2(8) no
C53 C54 C55 . . 116.6(6) no
C53 C54 H54A . . 122.9 no
C55 C54 H54A . . 119.2 no
C52 C53 C54 . . 120.6(6) no
C52 C53 H53A . . 120.8 no
C54 C53 H53A . . 117.2 no
C51 C50 H50A . . 111.6 no
C51 C50 H50B . . 109.5 no
H50A C50 H50B . . 109.5 no
C51 C50 H50C . . 107.3 no
H50A C50 H50C . . 109.5 no
H50B C50 H50C . . 109.5 no
C60 C61 C66 . . 118.2(10) no
C60 C61 C62 . . 121.4(10) no
C66 C61 C62 . . 120.3(6) no
C61 C62 C63 . . 119.1(6) no
C61 C62 H62A . . 126.1 no
C63 C62 H62A . . 113.3 no
C66 C65 C64 . . 120.2(7) no
C66 C65 H65A . . 113.3 no
C64 C65 H65A . . 126.4 no
C65 C64 C63 . . 118.7(7) no
C65 C64 H64A . . 113.5 no
C63 C64 H64A . . 127.8 no
C65 C66 C61 . . 120.2(7) no
C65 C66 H66A . . 125.4 no
C61 C66 H66A . . 113.4 no
C62 C63 C64 . . 120.0(7) no
C62 C63 H63A . . 126.2 no
C64 C63 H63A . . 113.4 no
C61 C60 H60A . . 119.5 no
C61 C60 H60B . . 101.6 no
H60A C60 H60B . . 109.5 no
C61 C60 H60C . . 106.8 no
H60A C60 H60C . . 109.5 no
H60B C60 H60C . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O2 . 1.967(3) no
Li1 S1 . 2.449(3) yes
Li1 S3 . 2.514(3) yes
Li1 S2 . 2.541(3) yes
Li1 Si1 . 2.777(3) no
Li1 Li3 . 3.070(4) yes
Li1 Li4 . 3.535(4) no
S1 Si1 . 2.0546(6) yes
Si1 O1 . 1.6196(12) no
Si1 O3 . 1.6242(11) no
Si1 O2 . 1.6616(11) no
O1 C3 . 1.444(2) no
C1 C3 . 1.514(3) no
C1 H1A . 0.9599 no
C1 H1B . 0.9600 no
C1 H1C . 0.9601 no
C2 C3 . 1.507(3) no
C2 H2A . 0.9600 no
C2 H2B . 0.9600 no
C2 H2C . 0.9599 no
C3 C4 . 1.517(4) no
C4 H4A . 0.9599 no
C4 H4B . 0.9601 no
C4 H4C . 0.9600 no
O2 C6 . 1.4600(17) no
C5 C6 . 1.523(3) no
C5 H5A . 0.9598 no
C5 H5B . 0.9601 no
C5 H5C . 0.9599 no
C6 C7 . 1.506(3) no
C6 C8 . 1.510(3) no
C7 H7A . 0.9600 no
C7 H7B . 0.9600 no
C7 H7C . 0.9598 no
C8 H8A . 0.9599 no
C8 H8B . 0.9599 no
C8 H8C . 0.9600 no
O3 C10 . 1.431(2) no
C9 C10 . 1.495(5) no
C9 H9A . 0.9600 no
C9 H9B . 0.9600 no
C9 H9C . 0.9600 no
C9A C10 . 1.601(8) no
C9A H9A . 1.0594 no
C9A H9D . 0.9599 no
C9A H9E . 0.9600 no
C9A H9F . 0.9600 no
C10 C11A . 1.422(7) no
C10 C12 . 1.452(6) no
C10 C12A . 1.569(11) no
C10 C11 . 1.584(5) no
C11 H11A . 0.9600 no
C11 H11B . 0.9601 no
C11 H11C . 0.9600 no
C11 H11D . 0.8151 no
C11A H11B . 1.1386 no
C11A H11C . 1.2418 no
C11A H11D . 0.9600 no
C11A H11E . 0.9599 no
C11A H11F . 0.9601 no
C12 H12A . 0.9601 no
C12 H12B . 0.9598 no
C12 H12C . 0.9600 no
C12 H12E . 0.9962 no
C12 H12F . 1.2312 no
C12A H12B . 1.1524 no
C12A H12C . 0.6951 no
C12A H12D . 0.9599 no
C12A H12E . 0.9601 no
C12A H12F . 0.9598 no
Li2 O11 . 1.912(3) yes
Li2 O4 . 1.945(3) no
Li2 O10 3_657 1.971(3) yes
Li2 S2 . 2.579(2) yes
Li2 Li4 3_657 2.581(3) yes
Li2 Li3 . 2.673(3) yes
Li2 Si2 . 2.816(2) no
Li2 Li4 . 3.508(3) no
S2 Si2 . 2.0649(7) yes
S2 Li3 . 2.433(2) yes
Si2 O5 . 1.6191(11) no
Si2 O6 . 1.6201(11) no
Si2 O4 . 1.6574(11) no
O4 C16 . 1.4608(18) no
C13 C16 . 1.515(3) no
C13 H13A . 0.9600 no
C13 H13B . 0.9599 no
C13 H13C . 0.9600 no
C14 C16 . 1.519(2) no
C14 H14A . 0.9600 no
C14 H14B . 0.9603 no
C14 H14C . 0.9599 no
C15 C16 . 1.523(3) no
C15 H15A . 0.9600 no
C15 H15B . 0.9599 no
C15 H15C . 0.9600 no
O5 C18 . 1.4517(18) no
C17 C18 . 1.495(3) no
C17 H17A . 0.9599 no
C17 H17B . 0.9600 no
C17 H17C . 0.9600 no
C18 C20 . 1.484(4) no
C18 C19 . 1.501(3) no
C19 H19A . 0.9800 no
C19 H19B . 0.9800 no
C19 H19C . 0.9800 no
C20 H20A . 0.9600 no
C20 H20B . 0.9600 no
C20 H20C . 0.9599 no
O6 C24 . 1.438(2) no
C21 C24 . 1.500(4) no
C21 H21A . 0.9600 no
C21 H21B . 0.9602 no
C21 H21C . 0.9602 no
C22 C24 . 1.518(3) no
C22 H22A . 0.9599 no
C22 H22B . 0.9600 no
C22 H22C . 0.9600 no
C23 C24 . 1.523(3) no
C23 H23A . 0.9599 no
C23 H23B . 0.9600 no
C23 H23C . 0.9601 no
Li3 O11 . 1.926(2) yes
Li3 O9 . 1.948(2) no
Li3 S3 . 2.647(2) yes
Li3 Li4 . 2.680(3) yes
Li3 Si3 . 2.842(2) no
S3 Si3 . 2.0644(6) yes
S3 Li4 . 2.459(2) yes
Si3 O7 . 1.6185(11) no
Si3 O8 . 1.6433(10) no
Si3 O9 . 1.6549(10) no
O7 C27 . 1.4431(18) no
C25 C27 . 1.518(3) no
C25 H25A . 0.9600 no
C25 H25B . 0.9602 no
C25 H25C . 0.9600 no
C26 C27 . 1.524(2) no
C26 H26A . 0.9601 no
C26 H26B . 0.9601 no
C26 H26C . 0.9599 no
C27 C28 . 1.520(2) no
C28 H28A . 0.9600 no
C28 H28B . 0.9600 no
C28 H28C . 0.9600 no
O8 C31 . 1.4578(16) no
C29 C31 . 1.523(2) no
C29 H29A . 0.9601 no
C29 H29B . 0.9601 no
C29 H29C . 0.9600 no
C30 C31 . 1.521(2) no
C30 H30A . 0.9599 no
C30 H30B . 0.9599 no
C30 H30C . 0.9599 no
C31 C32 . 1.521(2) no
C32 H32A . 0.9599 no
C32 H32B . 0.9599 no
C32 H32C . 0.9601 no
O9 C33 . 1.4696(16) no
C33 C35 . 1.499(2) no
C33 C36 . 1.507(3) no
C33 C34 . 1.510(2) no
C34 H34A . 0.9601 no
C34 H34B . 0.9601 no
C34 H34C . 0.9600 no
C35 H35A . 0.9600 no
C35 H35B . 0.9600 no
C35 H35C . 0.9600 no
C36 H36A . 0.9600 no
C36 H36B . 0.9598 no
C36 H36C . 0.9600 no
O11 Li4 3_657 1.953(2) yes
O11 Li4 . 1.959(3) yes
O11 H11G . 0.9126 no
Li4 O11 3_657 1.953(2) no
Li4 O10 . 2.033(3) yes
Li4 Li4 3_657 2.451(5) yes
Li4 Li2 3_657 2.581(3) no
O10 Li2 3_657 1.971(3) no
O10 H10B . 0.8210 no
O10 H10A . 0.8821 no
C56 C51 . 1.324(7) no
C56 C55 . 1.387(7) no
C56 H56A . 0.9600 no
C52 C53 . 1.372(7) no
C52 C51 . 1.372(7) no
C52 H52A . 0.9601 no
C55 C54 . 1.406(8) no
C55 H55A . 0.9599 no
C51 C50 . 1.405(10) no
C54 C53 . 1.399(8) no
C54 H54A . 0.9601 no
C53 H53A . 0.9600 no
C50 H50A . 0.9599 no
C50 H50B . 0.9600 no
C50 H50C . 0.9601 no
C61 C60 . 1.311(11) no
C61 C66 . 1.381(8) no
C61 C62 . 1.383(8) no
C62 C63 . 1.393(8) no
C62 H62A . 0.9599 no
C65 C66 . 1.379(8) no
C65 C64 . 1.392(8) no
C65 H65A . 0.9601 no
C64 C63 . 1.399(8) no
C64 H64A . 0.9599 no
C66 H56A . 1.0062 no
C66 H66A . 0.9600 no
C63 H63A . 0.9600 no
C60 H60A . 0.9601 no
C60 H60B . 0.9600 no
C60 H60C . 0.9600 no
