#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/56/2015659.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_2015659
loop_
_publ_author_name
'Magdalena Kloskowska'
'Jarosław Chojnacki'
'Wiesław Wojnowski'
'Barbara Becker'
_publ_section_title
;The first compound with an unusual type of anion, [Li(SR)₂]^{--^}:
 bis(μ₂-aqua-d₂)tetrakis(aqua-d₂)dilithium(I)
 bis[bis(tri-tert-butoxysilanethiolato-κ²O,S)lithate(I)]
 dihydrate-d₂
;
_journal_coeditor_code           SK3045
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m541
_journal_page_last               m544
_journal_paper_doi               10.1107/S0108270106041746
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Li2 (D2 O)6] [Li (C12 H27 O3 S1 Si1)2]2 , 2D2 O'
_chemical_formula_moiety
'D12 Li2 O6 2+ , 2C24 H54 Li O6 S2 Si2 - , 2D2 O'
_chemical_formula_sum            'C48 H108 D16 Li4 O20 S4 Si4'
_chemical_formula_weight         1305.92
_chemical_name_systematic
;
bis(μ₂-aqua-d₂)tetrakis(aqua-d₂)dilithium(I)
bis[bis(tri-tert-butoxysilanethiolato-κ²O,S)lithate(I)]
dihydrate-d₂
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.743(7)
_cell_angle_beta                 99.712(7)
_cell_angle_gamma                105.197(7)
_cell_formula_units_Z            1
_cell_length_a                   8.5218(6)
_cell_length_b                   14.0107(11)
_cell_length_c                   17.4337(14)
_cell_measurement_reflns_used    6255
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2.5
_cell_volume                     1929.4(3)
_computing_cell_refinement       CrysAlisRED
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2005)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and MERCURY (Macrae et al.,
2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13004
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0501P)²+2.0875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                6228
_reflns_number_total             6815
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3045.cif
_cod_data_source_block           I
_cod_database_code               2015659
_cod_database_fobs_code          2015659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Si Si1 0.28660(7) 0.70442(4) 0.32553(3) 0.01302(14) Uani d . 1
S S1 0.42205(6) 0.60366(4) 0.33514(3) 0.01748(13) Uani d . 1
O O1 0.38301(18) 0.81479(10) 0.31188(8) 0.0169(3) Uani d . 1
O O2 0.19575(18) 0.72825(10) 0.39965(8) 0.0168(3) Uani d . 1
O O3 0.12977(17) 0.64048(10) 0.24788(8) 0.0147(3) Uani d . 1
C C10 0.5191(3) 0.84935(16) 0.27368(12) 0.0176(4) Uani d . 1
C C11 0.6833(3) 0.86083(17) 0.33089(14) 0.0239(5) Uani d . 1
H H11A 0.6968 0.9112 0.3799 0.029 Uiso calc R 1
H H11B 0.7764 0.8833 0.3054 0.029 Uiso calc R 1
H H11C 0.682 0.7954 0.344 0.029 Uiso calc R 1
C C12 0.4973(3) 0.77517(17) 0.19536(13) 0.0246(5) Uani d . 1
H H12A 0.5077 0.7105 0.2063 0.029 Uiso calc R 1
H H12B 0.5833 0.8031 0.1675 0.029 Uiso calc R 1
H H12C 0.3867 0.7641 0.1618 0.029 Uiso calc R 1
C C13 0.5101(3) 0.95177(17) 0.25854(15) 0.0269(5) Uani d . 1
H H13A 0.4028 0.9431 0.223 0.032 Uiso calc R 1
H H13B 0.601 0.9802 0.2335 0.032 Uiso calc R 1
H H13C 0.5206 0.998 0.3094 0.032 Uiso calc R 1
C C20 0.2397(3) 0.81618(16) 0.46656(12) 0.0219(5) Uani d . 1
C C21 0.2014(4) 0.90440(18) 0.43568(15) 0.0329(6) Uani d . 1
H H21A 0.2696 0.9225 0.3974 0.039 Uiso calc R 1
H H21B 0.2267 0.9628 0.4804 0.039 Uiso calc R 1
H H21C 0.083 0.8848 0.4093 0.039 Uiso calc R 1
C C22 0.1282(4) 0.78417(19) 0.52299(14) 0.0319(6) Uani d . 1
H H22A 0.0111 0.7624 0.4942 0.038 Uiso calc R 1
H H22B 0.1471 0.8416 0.5678 0.038 Uiso calc R 1
H H22C 0.1546 0.7278 0.5433 0.038 Uiso calc R 1
C C23 0.4220(3) 0.8412(2) 0.50706(14) 0.0348(6) Uani d . 1
H H23A 0.4425 0.7814 0.524 0.042 Uiso calc R 1
H H23B 0.4499 0.8974 0.5538 0.042 Uiso calc R 1
H H23C 0.4915 0.8609 0.4696 0.042 Uiso calc R 1
C C30 -0.0249(3) 0.66089(16) 0.21516(12) 0.0182(4) Uani d . 1
C C31 0.0122(3) 0.77079(17) 0.20746(14) 0.0261(5) Uani d . 1
H H31A 0.0566 0.816 0.2606 0.031 Uiso calc R 1
H H31B -0.0908 0.7825 0.1822 0.031 Uiso calc R 1
H H31C 0.0946 0.7846 0.1746 0.031 Uiso calc R 1
C C32 -0.0906(3) 0.58944(18) 0.13287(13) 0.0273(5) Uani d . 1
H H32A -0.0074 0.6038 0.1005 0.033 Uiso calc R 1
H H32B -0.1943 0.5995 0.1067 0.033 Uiso calc R 1
H H32C -0.1123 0.519 0.1385 0.033 Uiso calc R 1
C C33 -0.1478(3) 0.63630(18) 0.26838(14) 0.0243(5) Uani d . 1
H H33A -0.1633 0.5665 0.2748 0.029 Uiso calc R 1
H H33B -0.2552 0.6434 0.2438 0.029 Uiso calc R 1
H H33C -0.104 0.6832 0.3208 0.029 Uiso calc R 1
Si Si2 0.04500(7) 0.29223(4) 0.18733(3) 0.01334(14) Uani d . 1
S S2 -0.06724(6) 0.37158(4) 0.25917(3) 0.01723(13) Uani d . 1
O O4 0.17626(17) 0.38435(10) 0.15997(8) 0.0150(3) Uani d . 1
O O5 0.16723(18) 0.23567(10) 0.23287(8) 0.0175(3) Uani d . 1
O O6 -0.07361(18) 0.20507(11) 0.11062(8) 0.0177(3) Uani d . 1
C C40 0.3099(3) 0.38382(16) 0.11702(12) 0.0195(4) Uani d . 1
C C41 0.2554(3) 0.29160(17) 0.04762(13) 0.0240(5) Uani d . 1
H H41A 0.2371 0.2297 0.0683 0.029 Uiso calc R 1
H H41B 0.3425 0.2951 0.017 0.029 Uiso calc R 1
H H41C 0.1516 0.2906 0.0129 0.029 Uiso calc R 1
C C42 0.3384(3) 0.48159(18) 0.08689(14) 0.0305(6) Uani d . 1
H H42A 0.2351 0.4809 0.0519 0.037 Uiso calc R 1
H H42B 0.4268 0.4869 0.057 0.037 Uiso calc R 1
H H42C 0.3716 0.5399 0.1324 0.037 Uiso calc R 1
C C43 0.4646(3) 0.38493(19) 0.17543(13) 0.0264(5) Uani d . 1
H H43A 0.4936 0.4433 0.2206 0.032 Uiso calc R 1
H H43B 0.5576 0.3901 0.1485 0.032 Uiso calc R 1
H H43C 0.4425 0.3221 0.1949 0.032 Uiso calc R 1
C C50 0.1333(3) 0.13225(16) 0.24416(13) 0.0227(5) Uani d . 1
C C51 0.1488(4) 0.06494(18) 0.16925(15) 0.0352(6) Uani d . 1
H H51A 0.0651 0.0657 0.1235 0.042 Uiso calc R 1
H H51B 0.1306 -0.0047 0.1765 0.042 Uiso calc R 1
H H51C 0.2606 0.0905 0.1596 0.042 Uiso calc R 1
C C52 0.2676(4) 0.13578(19) 0.31506(15) 0.0342(6) Uani d . 1
H H52A 0.3779 0.1635 0.3044 0.041 Uiso calc R 1
H H52B 0.2551 0.067 0.3235 0.041 Uiso calc R 1
H H52C 0.2563 0.1791 0.363 0.041 Uiso calc R 1
C C53 -0.0383(4) 0.0962(2) 0.26096(18) 0.0410(7) Uani d . 1
H H53A -0.0477 0.144 0.3067 0.049 Uiso calc R 1
H H53B -0.0554 0.0289 0.2731 0.049 Uiso calc R 1
H H53C -0.1231 0.0922 0.214 0.049 Uiso calc R 1
C C60 -0.2296(3) 0.19307(17) 0.05677(12) 0.0209(4) Uani d . 1
C C61 -0.2322(3) 0.29244(18) 0.03398(13) 0.0263(5) Uani d . 1
H H61A -0.2268 0.3427 0.0816 0.032 Uiso calc R 1
H H61B -0.3354 0.2818 -0.0054 0.032 Uiso calc R 1
H H61C -0.136 0.3171 0.011 0.032 Uiso calc R 1
C C62 -0.2365(3) 0.11329(19) -0.01643(14) 0.0337(6) Uani d . 1
H H62A -0.1429 0.1387 -0.0408 0.04 Uiso calc R 1
H H62B -0.3419 0.0993 -0.0553 0.04 Uiso calc R 1
H H62C -0.2293 0.0507 -0.0002 0.04 Uiso calc R 1
C C63 -0.3727(3) 0.15511(19) 0.09659(15) 0.0310(5) Uani d . 1
H H63A -0.3709 0.0897 0.1089 0.037 Uiso calc R 1
H H63B -0.479 0.1469 0.0604 0.037 Uiso calc R 1
H H63C -0.3601 0.2044 0.146 0.037 Uiso calc R 1
O O7 0.06193(19) 0.53075(13) 0.43377(9) 0.0183(3) Uani d . 1
O O8 0.2741(2) 0.39517(13) 0.51759(11) 0.0261(4) Uani d . 1
O O9 0.3020(2) 0.61146(13) 0.61277(10) 0.0270(4) Uani d . 1
O O10 0.6324(2) 0.61798(13) 0.62791(9) 0.0201(3) Uani d . 1
Li Li1 0.1617(4) 0.5047(3) 0.2335(2) 0.0200(7) Uani d . 1
Li Li2 0.1621(5) 0.4949(3) 0.5349(2) 0.0217(7) Uani d . 1
D D7A 0.111(5) 0.588(3) 0.4279(19) 0.051(10) Uiso d . 1
D D7B 0.053(4) 0.495(3) 0.394(2) 0.039(9) Uiso d . 1
D D8A 0.307(5) 0.386(3) 0.475(2) 0.061(11) Uiso d . 1
D D8B 0.339(4) 0.382(2) 0.550(2) 0.043(9) Uiso d . 1
D D9A 0.405(4) 0.617(2) 0.6231(16) 0.029(7) Uiso d . 1
D D9B 0.278(4) 0.631(2) 0.6526(19) 0.040(9) Uiso d . 1
D D10A 0.634(4) 0.562(3) 0.6375(19) 0.047(9) Uiso d . 1
D D10B 0.694(4) 0.658(3) 0.668(2) 0.047(9) Uiso d . 1
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'
D D 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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
O1 Si1 O2 . . 105.60(7) ?
O1 Si1 O3 . . 111.09(7) ?
O2 Si1 O3 . . 104.62(7) ?
O1 Si1 S1 . . 116.96(6) ?
O2 Si1 S1 . . 115.70(6) ?
O3 Si1 S1 . . 102.23(6) ?
O1 Si1 Li1 . . 136.24(9) ?
O2 Si1 Li1 . . 114.75(9) ?
S1 Si1 Li1 . . 59.31(8) ?
Si1 S1 Li1 . . 75.55(8) yes
C10 O1 Si1 . . 133.37(13) ?
C20 O2 Si1 . . 131.02(13) ?
C30 O3 Si1 . . 131.57(12) ?
C30 O3 Li1 . . 124.57(16) ?
Si1 O3 Li1 . . 100.70(13) ?
O1 C10 C12 . . 110.49(16) ?
O1 C10 C13 . . 105.30(17) ?
C12 C10 C13 . . 110.46(18) ?
O1 C10 C11 . . 108.66(16) ?
C12 C10 C11 . . 111.03(18) ?
C13 C10 C11 . . 110.73(18) ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C10 C13 H13A . . 109.5 ?
C10 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C10 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O2 C20 C23 . . 109.35(19) ?
O2 C20 C21 . . 109.00(17) ?
C23 C20 C21 . . 112.1(2) ?
O2 C20 C22 . . 105.58(17) ?
C23 C20 C22 . . 110.8(2) ?
C21 C20 C22 . . 109.8(2) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O3 C30 C31 . . 110.07(17) ?
O3 C30 C32 . . 104.71(16) ?
C31 C30 C32 . . 110.21(18) ?
O3 C30 C33 . . 109.36(16) ?
C31 C30 C33 . . 111.67(18) ?
C32 C30 C33 . . 110.59(18) ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C30 C32 H32A . . 109.5 ?
C30 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C30 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C30 C33 H33A . . 109.5 ?
C30 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C30 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
O6 Si2 O5 . . 104.46(8) ?
O6 Si2 O4 . . 111.76(7) ?
O5 Si2 O4 . . 103.92(8) ?
O6 Si2 S2 . . 118.05(6) ?
O5 Si2 S2 . . 115.58(6) ?
O4 Si2 S2 . . 102.36(6) ?
O6 Si2 Li1 . . 138.34(9) ?
O5 Si2 Li1 . . 113.72(9) ?
S2 Si2 Li1 . . 59.04(7) ?
Si2 S2 Li1 . . 75.79(8) yes
C40 O4 Si2 . . 132.00(13) ?
C40 O4 Li1 . . 124.92(16) ?
Si2 O4 Li1 . . 100.08(12) ?
C50 O5 Si2 . . 130.77(13) ?
C60 O6 Si2 . . 134.37(13) ?
O4 C40 C43 . . 108.63(16) ?
O4 C40 C41 . . 110.46(17) ?
C43 C40 C41 . . 111.36(19) ?
O4 C40 C42 . . 104.39(17) ?
C43 C40 C42 . . 110.95(19) ?
C41 C40 C42 . . 110.81(18) ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42A . . 109.5 ?
C40 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C40 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C40 C43 H43A . . 109.5 ?
C40 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C40 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
O5 C50 C53 . . 110.47(19) ?
O5 C50 C52 . . 105.82(17) ?
C53 C50 C52 . . 110.7(2) ?
O5 C50 C51 . . 108.23(18) ?
C53 C50 C51 . . 111.3(2) ?
C52 C50 C51 . . 110.1(2) ?
C50 C51 H51A . . 109.5 ?
C50 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C50 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C50 C52 H52A . . 109.5 ?
C50 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C50 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C50 C53 H53A . . 109.5 ?
C50 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C50 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
O6 C60 C61 . . 110.60(17) ?
O6 C60 C63 . . 109.02(17) ?
C61 C60 C63 . . 110.9(2) ?
O6 C60 C62 . . 104.80(18) ?
C61 C60 C62 . . 110.61(19) ?
C63 C60 C62 . . 110.70(19) ?
C60 C61 H61A . . 109.5 ?
C60 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C60 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C60 C62 H62A . . 109.5 ?
C60 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C60 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C60 C63 H63A . . 109.5 ?
C60 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C60 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
D7B O7 D7A . . 105(3) ?
D7B O7 Li2 . . 118(2) ?
D7A O7 Li2 . . 115(2) ?
D7B O7 Li2 . 2_566 109(2) ?
D7A O7 Li2 . 2_566 120(2) ?
Li2 O7 Li2 . 2_566 90.22(16) ?
D8B O8 D8A . . 106(3) ?
D8B O8 Li2 . . 127(2) ?
D8A O8 Li2 . . 118(3) ?
D9B O9 D9A . . 108(3) ?
D9B O9 Li2 . . 123(2) ?
D9A O9 Li2 . . 116.2(18) ?
D10B O10 D10A . . 103(3) ?
O3 Li1 O4 . . 148.2(2) yes
O3 Li1 S2 . . 114.47(16) yes
O4 Li1 S2 . . 80.41(13) yes
O3 Li1 S1 . . 80.29(12) yes
O4 Li1 S1 . . 115.77(16) yes
S2 Li1 S1 . . 123.98(15) yes
O3 Li1 Si2 . . 152.83(18) ?
O4 Li1 Si2 . . 35.80(7) ?
S2 Li1 Si2 . . 45.17(6) ?
S1 Li1 Si2 . . 124.76(14) ?
O3 Li1 Si1 . . 35.65(7) ?
O4 Li1 Si1 . . 153.96(18) ?
S2 Li1 Si1 . . 123.89(13) ?
S1 Li1 Si1 . . 45.14(6) ?
Si2 Li1 Si1 . . 162.69(15) ?
O8 Li2 O9 . . 110.8(2) yes
O8 Li2 O7 . . 114.11(19) yes
O9 Li2 O7 . . 112.3(2) yes
O8 Li2 O7 . 2_566 124.2(2) yes
O9 Li2 O7 . 2_566 103.98(18) yes
O7 Li2 O7 . 2_566 89.78(16) yes
O8 Li2 Li2 . 2_566 133.2(2) ?
O9 Li2 Li2 . 2_566 116.0(2) ?
O7 Li2 Li2 . 2_566 44.97(11) ?
O7 Li2 Li2 2_566 2_566 44.82(11) ?
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
Si1 O1 . 1.6270(14) yes
Si1 O2 . 1.6456(14) yes
Si1 O3 . 1.6650(14) yes
Si1 S1 . 2.0549(8) yes
Si1 Li1 . 2.807(3) no
S1 Li1 . 2.493(4) yes
O1 C10 . 1.449(2) ?
O2 C20 . 1.464(2) ?
O3 C30 . 1.464(2) ?
O3 Li1 . 1.972(4) yes
C10 C12 . 1.520(3) ?
C10 C13 . 1.521(3) ?
C10 C11 . 1.528(3) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C20 C23 . 1.515(3) ?
C20 C21 . 1.517(3) ?
C20 C22 . 1.521(3) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C30 C31 . 1.523(3) ?
C30 C32 . 1.524(3) ?
C30 C33 . 1.525(3) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
Si2 O6 . 1.6264(14) yes
Si2 O5 . 1.6463(15) yes
Si2 O4 . 1.6663(14) yes
Si2 S2 . 2.0519(7) yes
Si2 Li1 . 2.805(4) ?
S2 Li1 . 2.481(4) yes
O4 C40 . 1.466(2) ?
O4 Li1 . 1.983(4) yes
O5 C50 . 1.455(2) ?
O6 C60 . 1.444(3) ?
C40 C43 . 1.519(3) ?
C40 C41 . 1.522(3) ?
C40 C42 . 1.524(3) ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C50 C53 . 1.513(3) ?
C50 C52 . 1.520(3) ?
C50 C51 . 1.523(3) ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C60 C61 . 1.516(3) ?
C60 C63 . 1.524(3) ?
C60 C62 . 1.529(3) ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
O7 D7B . 0.76(3) ?
O7 D7A . 0.83(4) ?
O7 Li2 . 2.027(4) yes
O7 Li2 2_566 2.032(4) yes
O8 D8B . 0.80(4) ?
O8 D8A . 0.83(4) ?
O8 Li2 . 1.899(4) yes
O9 D9B . 0.78(3) ?
O9 D9A . 0.85(3) ?
O9 Li2 . 1.901(4) yes
O10 D10B . 0.81(4) ?
O10 D10A . 0.84(4) ?
Li2 O7 2_566 2.032(4) ?
Li2 Li2 2_566 2.876(7) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7 D7B S2 . 0.76(3) 2.54(3) 3.2765(17) 163(3)
O7 D7A O2 . 0.83(4) 2.08(4) 2.906(2) 170(3)
O8 D8B S1 2_666 0.80(4) 2.54(4) 3.3192(19) 164(3)
O8 D8A O10 2_666 0.83(4) 1.95(4) 2.776(2) 171(4)
O9 D9A O10 . 0.85(3) 1.92(3) 2.759(2) 170(3)
O9 D9B S2 2_566 0.78(3) 2.55(3) 3.2584(19) 151(3)
O10 D10A S1 2_666 0.84(4) 2.39(4) 3.2086(18) 168(3)
O10 D10B O5 2_666 0.81(4) 2.03(4) 2.845(2) 175(3)
