# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2094611'
loop_
_audit_author_name
_audit_author_address
'Gennadii Shilov'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H36 Li4 O24 S4'
_chemical_formula_weight         912.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
C C 0.0033 0.0016 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8752(5)
_cell_length_b                   12.2144(4)
_cell_length_c                   13.2972(6)
_cell_angle_alpha                97.241(3)
_cell_angle_beta                 99.345(4)
_cell_angle_gamma                90.658(3)
_cell_volume                     1886.96(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    7109
_cell_measurement_theta_min      2.8046
_cell_measurement_theta_max      31.6057

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_min  0.97727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            17699
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_measurement_method       'ω scans'
_diffrn_standards_decay_%        ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.810
_diffrn_reflns_theta_max         29.070
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10081
_reflns_number_gt                8132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+0.9672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10081
_refine_ls_number_parameters     581
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.1233(3) 0.6584(3) 0.1838(3) 0.0178(7) Uani 1 1 d . . . . .
Li2 Li -0.3593(3) -0.2548(3) 0.0607(3) 0.0203(7) Uani 1 1 d . . . . .
Li3 Li -0.7168(3) 0.6108(3) 0.0029(3) 0.0209(7) Uani 1 1 d . . . . .
Li4 Li -0.9175(3) 0.1615(3) 0.0532(3) 0.0177(7) Uani 1 1 d . . . . .
S1 S 0.09370(3) 0.39612(3) 0.17007(3) 0.00980(9) Uani 1 1 d . . . . .
S2 S -0.51515(4) 0.62092(4) 0.18148(4) 0.01364(10) Uani 1 1 d . . . . .
S3 S -0.71206(4) 0.01407(4) 0.14216(4) 0.01457(10) Uani 1 1 d . . . . .
S4 S -0.09937(4) -0.19910(3) 0.17224(3) 0.01093(9) Uani 1 1 d . . . . .
O1 O -0.39527(11) 0.17667(11) 0.52165(10) 0.0151(3) Uani 1 1 d . . . . .
H1 H -0.383949 0.243712 0.527753 0.023 Uiso 1 1 calc R U . . .
O2 O -0.32421(11) 0.38434(11) 0.52568(10) 0.0152(3) Uani 1 1 d . . . . .
H2 H -0.255884 0.373762 0.527495 0.023 Uiso 1 1 calc R U . . .
O3 O -0.18183(11) 0.11526(10) 0.52385(10) 0.0144(3) Uani 1 1 d . . . . .
H3 H -0.250026 0.124954 0.523948 0.022 Uiso 1 1 calc R U . . .
O4 O -0.10867(11) 0.32484(10) 0.53342(10) 0.0150(3) Uani 1 1 d . . . . .
H4 H -0.118745 0.259013 0.537032 0.022 Uiso 1 1 calc R U . . .
O5 O 0.21332(11) 0.37765(11) 0.20353(11) 0.0174(3) Uani 1 1 d . . . . .
O6 O 0.04366(11) 0.31505(10) 0.08270(10) 0.0144(3) Uani 1 1 d . . . . .
O7 O 0.06874(11) 0.50837(10) 0.14876(11) 0.0164(3) Uani 1 1 d . . . . .
O8 O -0.61716(11) 0.56204(11) 0.12203(11) 0.0196(3) Uani 1 1 d . . . . .
O9 O -0.54298(13) 0.72457(11) 0.23728(13) 0.0258(3) Uani 1 1 d . . . . .
O10 O -0.42706(12) 0.63394(14) 0.12012(13) 0.0279(3) Uani 1 1 d . . . . .
O11 O -0.78433(12) -0.07040(12) 0.16892(12) 0.0241(3) Uani 1 1 d . . . . .
O12 O -0.77341(13) 0.10932(11) 0.11006(12) 0.0257(3) Uani 1 1 d . . . . .
O13 O -0.64255(12) -0.03181(12) 0.06605(11) 0.0233(3) Uani 1 1 d . . . . .
O14 O -0.20535(11) -0.26223(11) 0.13278(12) 0.0204(3) Uani 1 1 d . . . . .
O15 O -0.01058(11) -0.26665(11) 0.21765(11) 0.0196(3) Uani 1 1 d . . . . .
O16 O -0.06179(12) -0.13737(11) 0.09605(10) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.02471(14) 0.37333(14) 0.27363(14) 0.0102(3) Uani 1 1 d . . . . .
C2 C 0.04483(14) 0.27534(14) 0.31597(14) 0.0112(3) Uani 1 1 d . . . . .
H2A H 0.089834 0.222614 0.286628 0.013 Uiso 1 1 calc R U . . .
C3 C -0.00152(14) 0.25562(13) 0.40136(14) 0.0101(3) Uani 1 1 d . . . . .
C4 C -0.06874(14) 0.33688(14) 0.44374(13) 0.0101(3) Uani 1 1 d . . . . .
C5 C -0.09285(14) 0.43453(14) 0.40038(14) 0.0099(3) Uani 1 1 d . . . . .
C6 C -0.04445(14) 0.45208(14) 0.31502(14) 0.0111(3) Uani 1 1 d . . . . .
H6A H -0.058392 0.516731 0.285514 0.013 Uiso 1 1 calc R U . . .
C7 C -0.16883(14) 0.52077(13) 0.44455(14) 0.0106(3) Uani 1 1 d . . . . .
H7A H -0.144348 0.593081 0.431834 0.013 Uiso 1 1 calc R U . . .
H7B H -0.159498 0.520815 0.518394 0.013 Uiso 1 1 calc R U . . .
C8 C -0.29443(14) 0.50103(13) 0.39917(14) 0.0102(3) Uani 1 1 d . . . . .
C9 C -0.36558(14) 0.43192(13) 0.43950(13) 0.0101(3) Uani 1 1 d . . . . .
C10 C -0.48110(14) 0.41243(13) 0.39660(14) 0.0102(3) Uani 1 1 d . . . . .
C11 C -0.52634(14) 0.46867(13) 0.31530(14) 0.0113(3) Uani 1 1 d . . . . .
H11A H -0.603373 0.459238 0.287306 0.014 Uiso 1 1 calc R U . . .
C12 C -0.45698(15) 0.53868(14) 0.27592(14) 0.0112(3) Uani 1 1 d . . . . .
C13 C -0.34149(14) 0.55328(14) 0.31620(14) 0.0117(3) Uani 1 1 d . . . . .
H13A H -0.295459 0.598399 0.287301 0.014 Uiso 1 1 calc R U . . .
C14 C -0.55567(14) 0.33193(13) 0.43701(14) 0.0104(3) Uani 1 1 d . . . . .
H14A H -0.634534 0.353365 0.423345 0.012 Uiso 1 1 calc R U . . .
H14B H -0.533298 0.336174 0.510911 0.012 Uiso 1 1 calc R U . . .
C15 C -0.54689(14) 0.21343(13) 0.38850(14) 0.0104(3) Uani 1 1 d . . . . .
C16 C -0.46543(14) 0.14267(14) 0.43013(14) 0.0102(3) Uani 1 1 d . . . . .
C17 C -0.45600(14) 0.03384(14) 0.38442(14) 0.0106(3) Uani 1 1 d . . . . .
C18 C -0.53224(14) -0.00441(14) 0.29561(14) 0.0121(3) Uani 1 1 d . . . . .
H18A H -0.528164 -0.076334 0.264037 0.015 Uiso 1 1 calc R U . . .
C19 C -0.61446(14) 0.06463(14) 0.25398(14) 0.0122(3) Uani 1 1 d . . . . .
C20 C -0.62180(14) 0.17272(14) 0.29926(14) 0.0121(3) Uani 1 1 d . . . . .
H20A H -0.676816 0.218025 0.269953 0.015 Uiso 1 1 calc R U . . .
C21 C -0.36587(14) -0.04156(13) 0.42990(14) 0.0109(3) Uani 1 1 d . . . . .
H21A H -0.352514 -0.023857 0.504134 0.013 Uiso 1 1 calc R U . . .
H21B H -0.394807 -0.117387 0.413437 0.013 Uiso 1 1 calc R U . . .
C22 C -0.25326(14) -0.03218(13) 0.39116(14) 0.0099(3) Uani 1 1 d . . . . .
C23 C -0.16807(14) 0.04709(13) 0.43665(13) 0.0098(3) Uani 1 1 d . . . . .
C24 C -0.06516(14) 0.05649(13) 0.39921(13) 0.0094(3) Uani 1 1 d . . . . .
C25 C -0.04595(14) -0.01883(13) 0.31699(14) 0.0106(3) Uani 1 1 d . . . . .
H25A H 0.022296 -0.015050 0.291600 0.013 Uiso 1 1 calc R U . . .
C26 C -0.12877(14) -0.10025(14) 0.27230(14) 0.0105(3) Uani 1 1 d . . . . .
C27 C -0.23179(14) -0.10623(14) 0.30784(14) 0.0114(3) Uani 1 1 d . . . . .
H27A H -0.286923 -0.159745 0.276117 0.014 Uiso 1 1 calc R U . . .
C28 C 0.02290(14) 0.14806(13) 0.44633(14) 0.0101(3) Uani 1 1 d . . . . .
H28A H 0.023866 0.161060 0.519952 0.012 Uiso 1 1 calc R U . . .
H28B H 0.097963 0.124214 0.434957 0.012 Uiso 1 1 calc R U . . .
OW1 O -0.81674(13) 0.49318(12) -0.06819(13) 0.0263(3) Uani 1 1 d D . . . .
HW1A H -0.797(2) 0.4278(16) -0.090(2) 0.039 Uiso 1 1 d D U . . .
HW1B H -0.8928(15) 0.489(2) -0.078(2) 0.039 Uiso 1 1 d D U . . .
OW2 O 0.16432(11) 0.71159(11) 0.05430(11) 0.0152(3) Uani 1 1 d D . . . .
HW2A H 0.1803(19) 0.7801(14) 0.0729(19) 0.023 Uiso 1 1 d D U . . .
HW2B H 0.1006(16) 0.7062(19) 0.0115(17) 0.023 Uiso 1 1 d D U . . .
OW3 O -0.63173(14) 0.68702(14) -0.08093(15) 0.0368(4) Uani 1 1 d D . . . .
HW3B H -0.558086 0.682962 -0.089024 0.055 Uiso 1 1 d D U . . .
HW3A H -0.631900 0.742500 -0.039400 0.050 Uiso 1 1 d D . . . .
OW4 O -0.38177(12) -0.32861(12) -0.07841(11) 0.0204(3) Uani 1 1 d D . . . .
HW4A H -0.384(2) -0.3996(14) -0.086(2) 0.031 Uiso 1 1 d D U . . .
HW4B H -0.3329(19) -0.314(2) -0.1165(18) 0.031 Uiso 1 1 d D U . . .
OW5 O -0.41696(15) -0.10923(14) 0.06969(14) 0.0321(4) Uani 1 1 d D . . . .
HW5A H -0.4870(16) -0.093(2) 0.077(2) 0.048 Uiso 1 1 d D U . . .
HW5B H -0.402(2) -0.069(2) 0.0243(19) 0.048 Uiso 1 1 d D U . . .
OW6 O 0.23960(12) 0.74230(12) 0.28566(11) 0.0201(3) Uani 1 1 d D . . . .
HW6A H 0.3083(15) 0.731(2) 0.274(2) 0.030 Uiso 1 1 d D U . . .
HW6B H 0.227(2) 0.8073(15) 0.271(2) 0.030 Uiso 1 1 d D U . . .
OW7 O -0.73688(16) -0.12030(15) -0.14954(19) 0.0528(6) Uani 1 1 d D . . . .
HW7A H -0.689465 -0.082214 -0.099698 0.079 Uiso 1 1 d D U . . .
HW7B H -0.712287 -0.188000 -0.168142 0.079 Uiso 1 1 d D U . . .
OW8 O -1.03883(16) 0.08941(12) 0.09726(14) 0.0311(4) Uani 1 1 d D . . . .
HW8A H -1.038(2) 0.0202(15) 0.100(2) 0.047 Uiso 1 1 d D U . . .
HW8B H -1.1000(18) 0.113(2) 0.119(2) 0.047 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O7 1.912(3) . ?
Li1 O15 1.931(4) 1_565 ?
Li1 OW6 1.950(3) . ?
Li1 OW2 2.042(4) . ?
Li1 Li3 3.299(5) 1_655 ?
Li1 HW6B 2.26(2) . ?
Li2 O10 1.889(4) 1_545 ?
Li2 OW5 1.910(4) . ?
Li2 OW4 1.928(4) . ?
Li2 O14 1.930(4) . ?
Li3 OW1 1.903(4) . ?
Li3 OW3 1.933(4) . ?
Li3 O8 1.977(4) . ?
Li3 OW2 2.029(4) 1_455 ?
Li3 HW3A 2.0722 . ?
Li4 OW8 1.890(4) . ?
Li4 O12 1.906(4) . ?
Li4 O16 1.943(4) 2_455 ?
Li4 O6 1.944(3) 1_455 ?
S1 O5 1.4471(13) . ?
S1 O7 1.4588(13) . ?
S1 O6 1.4682(13) . ?
S1 C1 1.7615(18) . ?
S2 O10 1.4462(15) . ?
S2 O9 1.4543(15) . ?
S2 O8 1.4613(13) . ?
S2 C12 1.7650(18) . ?
S3 O11 1.4489(15) . ?
S3 O12 1.4527(14) . ?
S3 O13 1.4692(15) . ?
S3 C19 1.7686(18) . ?
S4 O15 1.4478(14) . ?
S4 O14 1.4542(13) . ?
S4 O16 1.4580(14) . ?
S4 C26 1.7623(18) . ?
O1 C16 1.372(2) . ?
O1 H1 0.8200 . ?
O2 C9 1.373(2) . ?
O2 H2 0.8200 . ?
O3 C23 1.373(2) . ?
O3 H3 0.8200 . ?
O4 C4 1.377(2) . ?
O4 H4 0.8200 . ?
C1 C6 1.391(2) . ?
C1 C2 1.393(2) . ?
C2 C3 1.385(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.401(2) . ?
C3 C28 1.522(2) . ?
C4 C5 1.402(2) . ?
C5 C6 1.391(2) . ?
C5 C7 1.519(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.520(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.386(2) . ?
C8 C9 1.400(2) . ?
C9 C10 1.403(2) . ?
C10 C11 1.391(2) . ?
C10 C14 1.519(2) . ?
C11 C12 1.386(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.390(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.521(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.395(2) . ?
C15 C16 1.398(2) . ?
C16 C17 1.404(2) . ?
C17 C18 1.392(2) . ?
C17 C21 1.521(2) . ?
C18 C19 1.390(2) . ?
C18 H18A 0.9300 . ?
C19 C20 1.390(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.517(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.398(2) . ?
C22 C23 1.399(2) . ?
C23 C24 1.401(2) . ?
C24 C25 1.388(2) . ?
C24 C28 1.523(2) . ?
C25 C26 1.396(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.385(2) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
OW1 HW1A 0.861(17) . ?
OW1 HW1B 0.891(17) . ?
OW2 HW2A 0.853(16) . ?
OW2 HW2B 0.866(16) . ?
OW3 HW3B 0.8995 . ?
OW3 HW3A 0.8187 . ?
OW4 HW4A 0.860(16) . ?
OW4 HW4B 0.861(16) . ?
OW5 HW5A 0.876(17) . ?
OW5 HW5B 0.865(17) . ?
OW6 HW6A 0.865(16) . ?
OW6 HW6B 0.852(16) . ?
OW7 HW7A 0.8762 . ?
OW7 HW7B 0.8988 . ?
OW8 HW8A 0.850(17) . ?
OW8 HW8B 0.864(17) . ?

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
_geom_angle_publ_flag
O7 Li1 O15 102.48(16) . 1_565 ?
O7 Li1 OW6 137.5(2) . . ?
O15 Li1 OW6 99.33(16) 1_565 . ?
O7 Li1 OW2 107.77(17) . . ?
O15 Li1 OW2 108.74(17) 1_565 . ?
OW6 Li1 OW2 98.97(15) . . ?
O7 Li1 Li3 87.35(13) . 1_655 ?
O15 Li1 Li3 143.38(17) 1_565 1_655 ?
OW6 Li1 Li3 96.37(14) . 1_655 ?
OW2 Li1 Li3 35.73(9) . 1_655 ?
O7 Li1 HW6B 159.2(5) . . ?
O15 Li1 HW6B 87.1(6) 1_565 . ?
OW6 Li1 HW6B 21.8(5) . . ?
OW2 Li1 HW6B 86.0(6) . . ?
Li3 Li1 HW6B 96.0(7) 1_655 . ?
O10 Li2 OW5 120.27(19) 1_545 . ?
O10 Li2 OW4 97.41(17) 1_545 . ?
OW5 Li2 OW4 112.60(19) . . ?
O10 Li2 O14 97.87(17) 1_545 . ?
OW5 Li2 O14 113.64(18) . . ?
OW4 Li2 O14 113.46(18) . . ?
OW1 Li3 OW3 115.8(2) . . ?
OW1 Li3 O8 110.72(18) . . ?
OW3 Li3 O8 112.25(18) . . ?
OW1 Li3 OW2 98.33(16) . 1_455 ?
OW3 Li3 OW2 109.62(18) . 1_455 ?
O8 Li3 OW2 109.07(18) . 1_455 ?
OW1 Li3 Li1 91.84(15) . 1_455 ?
OW3 Li3 Li1 141.40(17) . 1_455 ?
O8 Li3 Li1 78.62(13) . 1_455 ?
OW2 Li3 Li1 36.00(9) 1_455 1_455 ?
OW1 Li3 HW3A 135.2 . . ?
OW3 Li3 HW3A 23.3 . . ?
O8 Li3 HW3A 106.8 . . ?
OW2 Li3 HW3A 91.5 1_455 . ?
Li1 Li3 HW3A 119.0 1_455 . ?
OW8 Li4 O12 111.32(18) . . ?
OW8 Li4 O16 109.01(17) . 2_455 ?
O12 Li4 O16 110.23(18) . 2_455 ?
OW8 Li4 O6 100.81(17) . 1_455 ?
O12 Li4 O6 121.35(17) . 1_455 ?
O16 Li4 O6 103.21(16) 2_455 1_455 ?
O5 S1 O7 114.57(8) . . ?
O5 S1 O6 111.82(8) . . ?
O7 S1 O6 110.90(8) . . ?
O5 S1 C1 105.69(8) . . ?
O7 S1 C1 106.66(8) . . ?
O6 S1 C1 106.61(8) . . ?
O10 S2 O9 112.92(10) . . ?
O10 S2 O8 112.54(9) . . ?
O9 S2 O8 111.67(9) . . ?
O10 S2 C12 105.95(9) . . ?
O9 S2 C12 105.93(9) . . ?
O8 S2 C12 107.28(8) . . ?
O11 S3 O12 113.79(9) . . ?
O11 S3 O13 111.53(9) . . ?
O12 S3 O13 111.48(10) . . ?
O11 S3 C19 107.66(9) . . ?
O12 S3 C19 105.80(8) . . ?
O13 S3 C19 106.03(8) . . ?
O15 S4 O14 112.12(8) . . ?
O15 S4 O16 112.31(9) . . ?
O14 S4 O16 112.58(9) . . ?
O15 S4 C26 106.53(8) . . ?
O14 S4 C26 106.41(8) . . ?
O16 S4 C26 106.34(8) . . ?
C16 O1 H1 109.5 . . ?
C9 O2 H2 109.5 . . ?
C23 O3 H3 109.5 . . ?
C4 O4 H4 109.5 . . ?
S1 O6 Li4 128.01(13) . 1_655 ?
S1 O7 Li1 142.81(14) . . ?
S2 O8 Li3 126.23(13) . . ?
S2 O10 Li2 139.61(15) . 1_565 ?
S3 O12 Li4 145.30(14) . . ?
S4 O14 Li2 144.33(14) . . ?
S4 O15 Li1 139.62(14) . 1_545 ?
S4 O16 Li4 133.11(13) . 2_455 ?
C6 C1 C2 120.50(16) . . ?
C6 C1 S1 121.46(13) . . ?
C2 C1 S1 117.99(13) . . ?
C3 C2 C1 120.66(16) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 118.18(16) . . ?
C2 C3 C28 119.37(15) . . ?
C4 C3 C28 122.44(16) . . ?
O4 C4 C3 120.12(15) . . ?
O4 C4 C5 117.81(15) . . ?
C3 C4 C5 122.00(16) . . ?
C6 C5 C4 118.34(16) . . ?
C6 C5 C7 119.82(15) . . ?
C4 C5 C7 121.84(16) . . ?
C5 C6 C1 120.26(16) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
C5 C7 C8 113.07(13) . . ?
C5 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C5 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C13 C8 C9 118.32(15) . . ?
C13 C8 C7 119.82(15) . . ?
C9 C8 C7 121.85(16) . . ?
O2 C9 C8 120.14(15) . . ?
O2 C9 C10 118.00(15) . . ?
C8 C9 C10 121.81(16) . . ?
C11 C10 C9 118.32(16) . . ?
C11 C10 C14 120.37(15) . . ?
C9 C10 C14 121.31(16) . . ?
C12 C11 C10 120.22(16) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 120.77(17) . . ?
C11 C12 S2 120.89(13) . . ?
C13 C12 S2 118.10(13) . . ?
C8 C13 C12 120.45(16) . . ?
C8 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C10 C14 C15 112.58(14) . . ?
C10 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C10 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C20 C15 C16 118.12(15) . . ?
C20 C15 C14 119.62(15) . . ?
C16 C15 C14 122.25(15) . . ?
O1 C16 C15 120.09(15) . . ?
O1 C16 C17 117.53(15) . . ?
C15 C16 C17 122.29(16) . . ?
C18 C17 C16 118.18(16) . . ?
C18 C17 C21 120.19(15) . . ?
C16 C17 C21 121.63(15) . . ?
C19 C18 C17 120.15(16) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 121.05(16) . . ?
C18 C19 S3 119.57(13) . . ?
C20 C19 S3 119.38(14) . . ?
C19 C20 C15 120.19(16) . . ?
C19 C20 H20A 119.9 . . ?
C15 C20 H20A 119.9 . . ?
C22 C21 C17 113.41(14) . . ?
C22 C21 H21A 108.9 . . ?
C17 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C17 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C27 C22 C23 118.02(16) . . ?
C27 C22 C21 119.38(15) . . ?
C23 C22 C21 122.59(15) . . ?
O3 C23 C22 119.81(15) . . ?
O3 C23 C24 117.91(15) . . ?
C22 C23 C24 122.21(15) . . ?
C25 C24 C23 118.35(15) . . ?
C25 C24 C28 120.66(15) . . ?
C23 C24 C28 120.98(15) . . ?
C24 C25 C26 120.19(16) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 120.84(16) . . ?
C27 C26 S4 119.86(13) . . ?
C25 C26 S4 119.26(13) . . ?
C26 C27 C22 120.32(16) . . ?
C26 C27 H27A 119.8 . . ?
C22 C27 H27A 119.8 . . ?
C3 C28 C24 112.59(14) . . ?
C3 C28 H28A 109.1 . . ?
C24 C28 H28A 109.1 . . ?
C3 C28 H28B 109.1 . . ?
C24 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
Li3 OW1 HW1A 126.1(18) . . ?
Li3 OW1 HW1B 128.7(17) . . ?
HW1A OW1 HW1B 104(2) . . ?
Li3 OW2 Li1 108.27(15) 1_655 . ?
Li3 OW2 HW2A 120.1(16) 1_655 . ?
Li1 OW2 HW2A 103.3(17) . . ?
Li3 OW2 HW2B 111.9(16) 1_655 . ?
Li1 OW2 HW2B 104.4(16) . . ?
HW2A OW2 HW2B 108(2) . . ?
Li3 OW3 HW3B 130.5 . . ?
Li3 OW3 HW3A 88.0 . . ?
HW3B OW3 HW3A 103.1 . . ?
Li2 OW4 HW4A 116.9(18) . . ?
Li2 OW4 HW4B 117.5(17) . . ?
HW4A OW4 HW4B 102(2) . . ?
Li2 OW5 HW5A 124.8(19) . . ?
Li2 OW5 HW5B 116(2) . . ?
HW5A OW5 HW5B 104(3) . . ?
Li1 OW6 HW6A 113.0(17) . . ?
Li1 OW6 HW6B 100.0(17) . . ?
HW6A OW6 HW6B 104(2) . . ?
HW7A OW7 HW7B 112.8 . . ?
Li4 OW8 HW8A 120(2) . . ?
Li4 OW8 HW8B 133(2) . . ?
HW8A OW8 HW8B 107(3) . . ?

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.070

