# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1821340'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H18 Li2 O18 S2'
_chemical_formula_sum            'C14 H18 Li2 O18 S2'
_chemical_formula_weight         552.28

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5955(13)
_cell_length_b                   8.4859(17)
_cell_length_c                   10.520(2)
_cell_angle_alpha                97.89(3)
_cell_angle_beta                 104.35(3)
_cell_angle_gamma                105.18(3)
_cell_volume                     537.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3606
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             284
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9229
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5335
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2439
_reflns_number_gt                1899
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0731P)²+0.2997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2439
_refine_ls_number_parameters     175
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.6465(8) 0.9322(6) 0.1974(5) 0.0367(10) Uani 1 1 d . . .
S1 S 0.98040(10) 0.75272(7) 0.84570(6) 0.0279(2) Uani 1 1 d . . .
O1W O 0.4207(3) 0.9960(2) 0.2623(2) 0.0382(5) Uani 1 1 d D . .
H1W1 H 0.342(4) 1.043(4) 0.214(3) 0.057 Uiso 1 1 d D . .
H1W2 H 0.340(4) 0.913(3) 0.281(3) 0.057 Uiso 1 1 d D . .
O1 O 1.1604(4) 0.8863(3) 0.8374(2) 0.0527(6) Uani 1 1 d . . .
O2W O 0.5342(3) 0.7468(3) 0.03586(18) 0.0373(5) Uani 1 1 d D . .
H2W1 H 0.610(4) 0.758(4) -0.019(2) 0.056 Uiso 1 1 d D . .
H2W2 H 0.3987(17) 0.717(4) -0.007(3) 0.056 Uiso 1 1 d D . .
O2 O 0.8043(3) 0.8107(3) 0.87159(19) 0.0422(5) Uani 1 1 d . . .
O3 O 1.0539(3) 0.6543(2) 0.93946(19) 0.0417(5) Uani 1 1 d . . .
O4 O 0.6678(3) 0.1761(2) 0.52864(19) 0.0403(5) Uani 1 1 d . . .
H4O H 0.5970 0.1278 0.4510 0.060 Uiso 1 1 calc R . .
O5 O 0.8321(3) 0.3598(2) 0.76924(18) 0.0357(4) Uani 1 1 d . . .
H5O H 0.9010 0.4261 0.8410 0.054 Uiso 1 1 calc R . .
O6 O 0.7528(3) 0.8177(2) 0.33652(18) 0.0396(5) Uani 1 1 d . . .
O7 O 0.6355(3) 0.5580(2) 0.21215(18) 0.0411(5) Uani 1 1 d . . .
H7O H 0.5995 0.6052 0.1513 0.062 Uiso 1 1 calc R . .
C1 C 0.8719(4) 0.6175(3) 0.6849(2) 0.0254(5) Uani 1 1 d . . .
C2 C 0.8114(4) 0.4441(3) 0.6690(2) 0.0262(5) Uani 1 1 d . . .
C3 C 0.7222(4) 0.3435(3) 0.5382(2) 0.0278(5) Uani 1 1 d . . .
C4 C 0.6922(4) 0.4164(3) 0.4283(2) 0.0283(5) Uani 1 1 d . . .
H4A H 0.6317 0.3495 0.3421 0.034 Uiso 1 1 calc R . .
C5 C 0.7525(4) 0.5900(3) 0.4463(2) 0.0269(5) Uani 1 1 d . . .
C6 C 0.8415(4) 0.6913(3) 0.5741(2) 0.0274(5) Uani 1 1 d . . .
H6A H 0.8804 0.8070 0.5858 0.033 Uiso 1 1 calc R . .
C7 C 0.7157(4) 0.6678(3) 0.3284(2) 0.0286(5) Uani 1 1 d . . .


_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 O1 1.867(5) 2_776 ?
Li1 O1W 1.949(5) . ?
Li1 O6 1.954(5) . ?
Li1 O2W 1.986(5) . ?
S1 O1 1.441(2) . ?
S1 O2 1.444(2) . ?
S1 O3 1.4516(19) . ?
S1 C1 1.769(3) . ?
O1W H1W1 0.85(3) . ?
O1W H1W2 0.85(3) . ?
O1 Li1 1.867(5) 2_776 ?
O2W H2W1 0.85(3) . ?
O2W H2W2 0.85(3) . ?
O4 C3 1.354(3) . ?
O4 H4O 0.8200 . ?
O5 C2 1.353(3) . ?
O5 H5O 0.8200 . ?
O6 C7 1.217(3) . ?
O7 C7 1.324(3) . ?
O7 H7O 0.8200 . ?
C1 C6 1.393(3) . ?
C1 C2 1.394(3) . ?
C2 C3 1.407(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.395(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(3) . ?
C5 C7 1.481(3) . ?
C6 H6A 0.9300 . ?

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
O1 Li1 O1W 112.0(2) 2_776 . ?
O1 Li1 O6 120.5(3) 2_776 . ?
O1W Li1 O6 99.8(2) . . ?
O1 Li1 O2W 108.4(2) 2_776 . ?
O1W Li1 O2W 115.1(2) . . ?
O6 Li1 O2W 100.7(2) . . ?
O1 S1 O2 112.47(14) . . ?
O1 S1 O3 112.06(14) . . ?
O2 S1 O3 112.62(13) . . ?
O1 S1 C1 105.97(12) . . ?
O2 S1 C1 106.67(12) . . ?
O3 S1 C1 106.48(12) . . ?
Li1 O1W H1W1 118(2) . . ?
Li1 O1W H1W2 110(2) . . ?
H1W1 O1W H1W2 110.3(17) . . ?
S1 O1 Li1 169.3(2) . 2_776 ?
Li1 O2W H2W1 114(2) . . ?
Li1 O2W H2W2 118(2) . . ?
H2W1 O2W H2W2 109.8(16) . . ?
C3 O4 H4O 109.5 . . ?
C2 O5 H5O 109.5 . . ?
C7 O6 Li1 127.8(2) . . ?
C7 O7 H7O 109.5 . . ?
C6 C1 C2 121.1(2) . . ?
C6 C1 S1 117.16(18) . . ?
C2 C1 S1 121.71(18) . . ?
O5 C2 C1 125.9(2) . . ?
O5 C2 C3 115.2(2) . . ?
C1 C2 C3 118.9(2) . . ?
O4 C3 C4 123.5(2) . . ?
O4 C3 C2 116.4(2) . . ?
C4 C3 C2 120.1(2) . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 C7 119.3(2) . . ?
C4 C5 C7 120.0(2) . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 H6A 120.4 . . ?
C1 C6 H6A 120.4 . . ?
O6 C7 O7 122.8(2) . . ?
O6 C7 C5 123.8(2) . . ?
O7 C7 C5 113.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 Li1 -53.9(12) . . . 2_776 ?
O3 S1 O1 Li1 178.0(11) . . . 2_776 ?
C1 S1 O1 Li1 62.3(12) . . . 2_776 ?
O1 Li1 O6 C7 -132.8(3) 2_776 . . . ?
O1W Li1 O6 C7 104.4(3) . . . . ?
O2W Li1 O6 C7 -13.7(4) . . . . ?
O1 S1 C1 C6 -44.8(2) . . . . ?
O2 S1 C1 C6 75.2(2) . . . . ?
O3 S1 C1 C6 -164.28(19) . . . . ?
O1 S1 C1 C2 137.5(2) . . . . ?
O2 S1 C1 C2 -102.5(2) . . . . ?
O3 S1 C1 C2 18.0(2) . . . . ?
C6 C1 C2 O5 -179.5(2) . . . . ?
S1 C1 C2 O5 -1.9(4) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
S1 C1 C2 C3 178.81(18) . . . . ?
O5 C2 C3 O4 0.2(3) . . . . ?
C1 C2 C3 O4 179.6(2) . . . . ?
O5 C2 C3 C4 179.5(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
O4 C3 C4 C5 -180.0(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C5 C7 -178.7(2) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C7 C5 C6 C1 178.8(2) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
S1 C1 C6 C5 -178.63(18) . . . . ?
Li1 O6 C7 O7 16.1(4) . . . . ?
Li1 O6 C7 C5 -163.2(2) . . . . ?
C6 C5 C7 O6 -2.4(4) . . . . ?
C4 C5 C7 O6 175.9(2) . . . . ?
C6 C5 C7 O7 178.3(2) . . . . ?
C4 C5 C7 O7 -3.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O2 0.85(3) 1.949(11) 2.784(3) 169(3) 2_676
O1W H1W2 O5 0.85(3) 2.22(2) 2.970(3) 148(3) 2_666
O1W H1W2 O4 0.85(3) 2.24(2) 2.895(3) 134(3) 2_666
O2W H2W1 O2 0.85(3) 1.935(11) 2.781(3) 172(3) 1_554
O2W H2W2 O3 0.85(3) 2.102(11) 2.927(3) 165(3) 1_454
O4 H4O O1W 0.82 2.03 2.846(3) 176.7 1_545
O5 H5O O3 0.82 1.94 2.674(3) 149.2 .
O5 H5O O3 0.82 2.47 2.996(3) 123.3 2_767
O7 H7O O2W 0.82 1.87 2.686(3) 170.0 .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1821343'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H13 Li3 O16 S2, H2 O'
_chemical_formula_sum            'C14 H15 Li3 O17 S2'
_chemical_formula_weight         540.20

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4773(19)
_cell_length_b                   11.234(2)
_cell_length_c                   11.395(2)
_cell_angle_alpha                103.42(3)
_cell_angle_beta                 105.59(3)
_cell_angle_gamma                111.57(3)
_cell_volume                     1009.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4595
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8023
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3543
_reflns_number_gt                2157
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1401P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3543
_refine_ls_number_parameters     337
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.2264
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.0024(11) 0.2527(10) 0.3764(10) 0.042(2) Uani 1 1 d . . .
Li2 Li 0.3894(11) 0.3628(9) 0.3877(10) 0.038(2) Uani 1 1 d . . .
Li3 Li 0.1404(11) -0.1704(10) 0.0931(10) 0.043(2) Uani 1 1 d . . .
S1 S 0.14112(14) 0.05892(13) 0.29378(13) 0.0303(4) Uani 1 1 d . . .
S2 S 0.28740(15) 0.45295(14) 0.62866(13) 0.0312(4) Uani 1 1 d . . .
O1 O 0.2018(5) 0.0162(4) 0.1955(4) 0.0414(10) Uani 1 1 d . . .
O1W O -0.0197(5) 0.3814(4) 0.2966(4) 0.0413(10) Uani 1 1 d D . .
H1W1 H 0.053(5) 0.457(3) 0.301(7) 0.062 Uiso 1 1 d D . .
H1W2 H -0.108(4) 0.387(5) 0.289(6) 0.062 Uiso 1 1 d D . .
O2 O -0.0240(4) -0.0367(4) 0.2677(4) 0.0493(11) Uani 1 1 d . . .
O2W O 0.2194(5) -0.1689(5) -0.0419(5) 0.0672(15) Uani 1 1 d D . .
H2W1 H 0.1549 -0.2217 -0.1206 0.101 Uiso 1 1 d RD . .
H2W2 H 0.3193 -0.1151 -0.0241 0.101 Uiso 1 1 d RD . .
O3 O 0.1604(4) 0.1982(4) 0.3158(4) 0.0359(9) Uani 1 1 d . . .
O3W O 0.4732(6) -0.1405(6) 0.8432(5) 0.0686(14) Uani 1 1 d D . .
H3W1 H 0.504(8) -0.146(9) 0.918(4) 0.103 Uiso 1 1 d D . .
H3W2 H 0.557(6) -0.111(9) 0.824(7) 0.103 Uiso 1 1 d D . .
O4 O 0.4933(4) 0.2510(4) 0.4481(3) 0.0329(9) Uani 1 1 d . . .
H4O H 0.5895 0.3059 0.4960 0.049 Uiso 1 1 calc R . .
O5 O 0.7590(4) 0.3602(4) 0.6430(4) 0.0466(11) Uani 1 1 d . . .
O6 O 0.8001(4) 0.2627(4) 0.7873(4) 0.0371(9) Uani 1 1 d . . .
O7 O 0.2326(4) -0.1285(4) 0.6592(4) 0.0400(10) Uani 1 1 d . . .
H7O H 0.3058 -0.1315 0.7146 0.060 Uiso 1 1 calc R . .
O8 O 0.2843(4) 0.5784(4) 0.6938(4) 0.0432(10) Uani 1 1 d . . .
O9 O 0.1260(4) 0.3349(4) 0.5648(4) 0.0410(10) Uani 1 1 d . . .
O10 O 0.3741(4) 0.4723(4) 0.5411(3) 0.0325(9) Uani 1 1 d . . .
O11 O 0.6441(4) 0.6179(4) 0.7901(4) 0.0369(9) Uani 1 1 d . . .
H11O H 0.7405 0.6651 0.8416 0.055 Uiso 1 1 calc R . .
O12 O 0.9055(4) 0.5467(4) 1.0997(4) 0.0456(11) Uani 1 1 d . . .
H12O H 1.0021 0.6053 1.1400 0.068 Uiso 1 1 calc R . .
O13 O 0.9067(4) 0.6860(4) 0.9892(4) 0.0403(10) Uani 1 1 d . . .
O14 O 0.3420(4) 0.1693(4) 0.9149(4) 0.0424(10) Uani 1 1 d . . .
H14O H 0.2450 0.1233 0.8643 0.064 Uiso 1 1 calc R . .
C1 C 0.2679(6) 0.0624(5) 0.4427(4) 0.0246(11) Uani 1 1 d . . .
C2 C 0.4327(5) 0.1602(5) 0.5027(5) 0.0231(10) Uani 1 1 d . . .
C3 C 0.5329(5) 0.1603(5) 0.6189(5) 0.0261(11) Uani 1 1 d . . .
C4 C 0.4659(6) 0.0643(5) 0.6700(5) 0.0293(12) Uani 1 1 d . . .
H4A H 0.5327 0.0645 0.7467 0.035 Uiso 1 1 calc R . .
C5 C 0.3015(6) -0.0326(5) 0.6101(5) 0.0327(12) Uani 1 1 d . . .
C6 C 0.2021(6) -0.0315(5) 0.4948(5) 0.0330(13) Uani 1 1 d . . .
H6A H 0.0909 -0.0950 0.4537 0.040 Uiso 1 1 calc R . .
C7 C 0.7097(6) 0.2688(6) 0.6881(5) 0.0298(12) Uani 1 1 d . . .
C8 C 0.4048(6) 0.4185(5) 0.7534(5) 0.0278(12) Uani 1 1 d . . .
C9 C 0.5723(6) 0.5089(5) 0.8233(5) 0.0290(11) Uani 1 1 d . . .
C10 C 0.6576(6) 0.4822(5) 0.9266(5) 0.0299(12) Uani 1 1 d . . .
C11 C 0.5787(6) 0.3696(5) 0.9561(5) 0.0327(12) Uani 1 1 d . . .
H11A H 0.6374 0.3541 1.0256 0.039 Uiso 1 1 calc R . .
C12 C 0.4138(6) 0.2800(5) 0.8836(5) 0.0300(12) Uani 1 1 d . . .
C13 C 0.3273(6) 0.3057(5) 0.7807(5) 0.0288(12) Uani 1 1 d . . .
H13A H 0.2163 0.2458 0.7305 0.035 Uiso 1 1 calc R . .
C14 C 0.8337(6) 0.5804(6) 1.0072(5) 0.0342(13) Uani 1 1 d . . .


_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 O1W 1.921(11) . ?
Li1 O9 1.940(11) . ?
Li1 O7 2.009(10) 2_556 ?
Li1 O3 2.032(10) . ?
Li1 S2 2.996(10) . ?
Li1 S1 3.029(10) . ?
Li1 Li2 3.367(12) . ?
Li2 O10 1.964(10) . ?
Li2 O4 1.991(10) . ?
Li2 O11 2.040(11) 2_666 ?
Li2 O3 2.048(10) . ?
Li2 O10 2.094(10) 2_666 ?
Li2 Li2 3.025(19) 2_666 ?
Li3 O2W 1.884(11) . ?
Li3 O1 1.923(10) . ?
Li3 O6 1.980(11) 2_656 ?
Li3 O13 1.997(10) 1_444 ?
Li3 S1 3.018(10) . ?
S1 O2 1.434(4) . ?
S1 O1 1.455(4) . ?
S1 O3 1.458(4) . ?
S1 C1 1.778(5) . ?
S2 O9 1.446(4) . ?
S2 O8 1.448(4) . ?
S2 O10 1.459(3) . ?
S2 C8 1.770(5) . ?
O1W H1W1 0.85(6) . ?
O1W H1W2 0.85(6) . ?
O2W H2W1 0.8500 . ?
O2W H2W2 0.8501 . ?
O3W H3W1 0.85(6) . ?
O3W H3W2 0.85(6) . ?
O4 C2 1.347(6) . ?
O4 H4O 0.8200 . ?
O5 C7 1.248(7) . ?
O6 C7 1.255(6) . ?
O6 Li3 1.980(11) 2_656 ?
O7 C5 1.364(6) . ?
O7 Li1 2.009(10) 2_556 ?
O7 H7O 0.8200 . ?
O10 Li2 2.094(10) 2_666 ?
O11 C9 1.358(6) . ?
O11 Li2 2.040(11) 2_666 ?
O11 H11O 0.8200 . ?
O12 C14 1.306(7) . ?
O12 H12O 0.8200 . ?
O13 C14 1.230(6) . ?
O13 Li3 1.997(10) 1_666 ?
O14 C12 1.360(6) . ?
O14 H14O 0.8200 . ?
C1 C6 1.364(7) . ?
C1 C2 1.389(6) . ?
C2 C3 1.406(7) . ?
C3 C4 1.376(7) . ?
C3 C7 1.503(7) . ?
C4 C5 1.384(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.401(8) . ?
C6 H6A 0.9300 . ?
C8 C13 1.364(7) . ?
C8 C9 1.395(7) . ?
C9 C10 1.400(7) . ?
C10 C11 1.382(7) . ?
C10 C14 1.483(7) . ?
C11 C12 1.379(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.395(7) . ?
C13 H13A 0.9300 . ?

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
O1W Li1 O9 114.3(5) . . ?
O1W Li1 O7 102.4(4) . 2_556 ?
O9 Li1 O7 108.2(5) . 2_556 ?
O1W Li1 O3 104.6(5) . . ?
O9 Li1 O3 100.7(4) . . ?
O7 Li1 O3 127.1(5) 2_556 . ?
O1W Li1 S2 98.6(4) . . ?
O9 Li1 S2 23.64(17) . . ?
O7 Li1 S2 130.8(5) 2_556 . ?
O3 Li1 S2 88.5(3) . . ?
O1W Li1 S1 124.7(4) . . ?
O9 Li1 S1 101.5(4) . . ?
O7 Li1 S1 104.7(4) 2_556 . ?
O3 Li1 S1 24.78(17) . . ?
S2 Li1 S1 98.7(3) . . ?
O1W Li1 Li2 88.5(4) . . ?
O9 Li1 Li2 80.0(3) . . ?
O7 Li1 Li2 161.5(5) 2_556 . ?
O3 Li1 Li2 34.5(2) . . ?
S2 Li1 Li2 60.4(2) . . ?
S1 Li1 Li2 56.9(2) . . ?
O10 Li2 O4 106.6(5) . . ?
O10 Li2 O11 128.9(5) . 2_666 ?
O4 Li2 O11 123.3(4) . 2_666 ?
O10 Li2 O3 97.7(4) . . ?
O4 Li2 O3 90.5(4) . . ?
O11 Li2 O3 92.4(4) 2_666 . ?
O10 Li2 O10 83.7(4) . 2_666 ?
O4 Li2 O10 88.4(4) . 2_666 ?
O11 Li2 O10 87.3(4) 2_666 2_666 ?
O3 Li2 O10 178.5(5) . 2_666 ?
O10 Li2 Li2 43.5(3) . 2_666 ?
O4 Li2 Li2 99.6(5) . 2_666 ?
O11 Li2 Li2 112.0(5) 2_666 2_666 ?
O3 Li2 Li2 141.2(5) . 2_666 ?
O10 Li2 Li2 40.2(2) 2_666 2_666 ?
O10 Li2 Li1 66.5(3) . . ?
O4 Li2 Li1 112.1(4) . . ?
O11 Li2 Li1 100.8(4) 2_666 . ?
O3 Li2 Li1 34.2(2) . . ?
O10 Li2 Li1 147.3(4) 2_666 . ?
Li2 Li2 Li1 108.9(4) 2_666 . ?
O2W Li3 O1 108.6(5) . . ?
O2W Li3 O6 119.3(5) . 2_656 ?
O1 Li3 O6 109.0(5) . 2_656 ?
O2W Li3 O13 100.0(5) . 1_444 ?
O1 Li3 O13 123.3(5) . 1_444 ?
O6 Li3 O13 97.0(4) 2_656 1_444 ?
O2W Li3 S1 130.9(5) . . ?
O1 Li3 S1 22.91(19) . . ?
O6 Li3 S1 96.7(4) 2_656 . ?
O13 Li3 S1 107.9(4) 1_444 . ?
O2 S1 O1 113.7(3) . . ?
O2 S1 O3 111.8(2) . . ?
O1 S1 O3 111.4(2) . . ?
O2 S1 C1 105.8(2) . . ?
O1 S1 C1 106.3(2) . . ?
O3 S1 C1 107.3(2) . . ?
O2 S1 Li3 86.5(3) . . ?
O3 S1 Li3 139.3(3) . . ?
C1 S1 Li3 101.6(3) . . ?
O2 S1 Li1 78.7(3) . . ?
O1 S1 Li1 140.9(3) . . ?
C1 S1 Li1 105.1(3) . . ?
Li3 S1 Li1 152.1(3) . . ?
O9 S2 O8 113.1(2) . . ?
O9 S2 O10 112.7(2) . . ?
O8 S2 O10 111.2(2) . . ?
O9 S2 C8 106.4(2) . . ?
O8 S2 C8 106.2(2) . . ?
O10 S2 C8 106.6(2) . . ?
O8 S2 Li1 117.5(2) . . ?
O10 S2 Li1 82.2(2) . . ?
C8 S2 Li1 128.6(3) . . ?
S1 O1 Li3 126.1(4) . . ?
Li1 O1W H1W1 131(4) . . ?
Li1 O1W H1W2 113(4) . . ?
H1W1 O1W H1W2 109(5) . . ?
Li3 O2W H2W1 120.0 . . ?
Li3 O2W H2W2 120.0 . . ?
H2W1 O2W H2W2 120.0 . . ?
S1 O3 Li1 119.5(3) . . ?
S1 O3 Li2 120.9(3) . . ?
Li1 O3 Li2 111.2(4) . . ?
H3W1 O3W H3W2 108(8) . . ?
C2 O4 Li2 124.9(4) . . ?
C2 O4 H4O 109.5 . . ?
Li2 O4 H4O 105.8 . . ?
C7 O6 Li3 154.6(5) . 2_656 ?
C5 O7 Li1 132.6(4) . 2_556 ?
C5 O7 H7O 109.5 . . ?
Li1 O7 H7O 117.9 2_556 . ?
S2 O9 Li1 123.8(4) . . ?
S2 O10 Li2 139.7(4) . . ?
S2 O10 Li2 119.5(3) . 2_666 ?
Li2 O10 Li2 96.3(4) . 2_666 ?
C9 O11 Li2 131.5(4) . 2_666 ?
C9 O11 H11O 109.5 . . ?
Li2 O11 H11O 111.3 2_666 . ?
C14 O12 H12O 109.5 . . ?
C14 O13 Li3 127.0(5) . 1_666 ?
C12 O14 H14O 109.5 . . ?
C6 C1 C2 121.4(4) . . ?
C6 C1 S1 119.5(4) . . ?
C2 C1 S1 119.1(4) . . ?
O4 C2 C1 119.7(4) . . ?
O4 C2 C3 121.6(4) . . ?
C1 C2 C3 118.7(4) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 C7 121.0(5) . . ?
C2 C3 C7 119.4(4) . . ?
C3 C4 C5 121.6(5) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
O7 C5 C4 122.5(5) . . ?
O7 C5 C6 118.8(4) . . ?
C4 C5 C6 118.6(5) . . ?
C1 C6 C5 120.2(4) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
O5 C7 O6 123.5(5) . . ?
O5 C7 C3 117.9(5) . . ?
O6 C7 C3 118.6(5) . . ?
C13 C8 C9 122.0(5) . . ?
C13 C8 S2 118.8(4) . . ?
C9 C8 S2 119.3(4) . . ?
O11 C9 C8 119.5(5) . . ?
O11 C9 C10 123.3(4) . . ?
C8 C9 C10 117.2(5) . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 C14 120.4(5) . . ?
C9 C10 C14 118.6(5) . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
O14 C12 C11 118.6(5) . . ?
O14 C12 C13 122.5(4) . . ?
C11 C12 C13 118.9(5) . . ?
C8 C13 C12 120.3(5) . . ?
C8 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
O13 C14 O12 122.4(5) . . ?
O13 C14 C10 122.7(5) . . ?
O12 C14 C10 114.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1W Li1 Li2 O10 87.3(4) . . . . ?
O9 Li1 Li2 O10 -27.7(3) . . . . ?
O7 Li1 Li2 O10 -145.9(16) 2_556 . . . ?
O3 Li1 Li2 O10 -153.8(6) . . . . ?
S2 Li1 Li2 O10 -13.5(2) . . . . ?
S1 Li1 Li2 O10 -138.6(4) . . . . ?
O1W Li1 Li2 O4 -173.5(5) . . . . ?
O9 Li1 Li2 O4 71.5(5) . . . . ?
O7 Li1 Li2 O4 -46.7(17) 2_556 . . . ?
O3 Li1 Li2 O4 -54.6(5) . . . . ?
S2 Li1 Li2 O4 85.7(4) . . . . ?
S1 Li1 Li2 O4 -39.4(3) . . . . ?
O1W Li1 Li2 O11 -40.6(4) . . . 2_666 ?
O9 Li1 Li2 O11 -155.6(4) . . . 2_666 ?
O7 Li1 Li2 O11 86.2(16) 2_556 . . 2_666 ?
O3 Li1 Li2 O11 78.3(5) . . . 2_666 ?
S2 Li1 Li2 O11 -141.4(4) . . . 2_666 ?
S1 Li1 Li2 O11 93.5(3) . . . 2_666 ?
O1W Li1 Li2 O3 -118.9(6) . . . . ?
O9 Li1 Li2 O3 126.1(6) . . . . ?
O7 Li1 Li2 O3 7.9(15) 2_556 . . . ?
S2 Li1 Li2 O3 140.4(5) . . . . ?
S1 Li1 Li2 O3 15.2(3) . . . . ?
O1W Li1 Li2 O10 61.3(9) . . . 2_666 ?
O9 Li1 Li2 O10 -53.7(9) . . . 2_666 ?
O7 Li1 Li2 O10 -171.9(13) 2_556 . . 2_666 ?
O3 Li1 Li2 O10 -179.8(10) . . . 2_666 ?
S2 Li1 Li2 O10 -39.5(8) . . . 2_666 ?
S1 Li1 Li2 O10 -164.6(9) . . . 2_666 ?
O1W Li1 Li2 Li2 77.3(6) . . . 2_666 ?
O9 Li1 Li2 Li2 -37.7(6) . . . 2_666 ?
O7 Li1 Li2 Li2 -155.9(15) 2_556 . . 2_666 ?
O3 Li1 Li2 Li2 -163.8(7) . . . 2_666 ?
S2 Li1 Li2 Li2 -23.4(4) . . . 2_666 ?
S1 Li1 Li2 Li2 -148.6(6) . . . 2_666 ?
O2W Li3 S1 O2 137.6(6) . . . . ?
O1 Li3 S1 O2 152.0(5) . . . . ?
O6 Li3 S1 O2 -83.5(3) 2_656 . . . ?
O13 Li3 S1 O2 16.1(4) 1_444 . . . ?
O2W Li3 S1 O1 -14.5(4) . . . . ?
O6 Li3 S1 O1 124.5(6) 2_656 . . . ?
O13 Li3 S1 O1 -135.9(7) 1_444 . . . ?
O2W Li3 S1 O3 17.5(8) . . . . ?
O1 Li3 S1 O3 32.0(6) . . . . ?
O6 Li3 S1 O3 156.5(3) 2_656 . . . ?
O13 Li3 S1 O3 -103.9(5) 1_444 . . . ?
O2W Li3 S1 C1 -117.0(6) . . . . ?
O1 Li3 S1 C1 -102.5(5) . . . . ?
O6 Li3 S1 C1 21.9(4) 2_656 . . . ?
O13 Li3 S1 C1 121.6(4) 1_444 . . . ?
O2W Li3 S1 Li1 79.8(8) . . . . ?
O1 Li3 S1 Li1 94.3(7) . . . . ?
O6 Li3 S1 Li1 -141.3(5) 2_656 . . . ?
O13 Li3 S1 Li1 -41.6(8) 1_444 . . . ?
O1W Li1 S1 O2 -117.8(5) . . . . ?
O9 Li1 S1 O2 111.6(4) . . . . ?
O7 Li1 S1 O2 -1.0(4) 2_556 . . . ?
O3 Li1 S1 O2 -157.8(4) . . . . ?
S2 Li1 S1 O2 135.4(3) . . . . ?
Li2 Li1 S1 O2 -178.6(3) . . . . ?
O1W Li1 S1 O1 -4.0(7) . . . . ?
O9 Li1 S1 O1 -134.6(4) . . . . ?
O7 Li1 S1 O1 112.9(4) 2_556 . . . ?
O3 Li1 S1 O1 -44.0(6) . . . . ?
S2 Li1 S1 O1 -110.7(4) . . . . ?
Li2 Li1 S1 O1 -64.8(4) . . . . ?
O1W Li1 S1 O3 40.0(4) . . . . ?
O9 Li1 S1 O3 -90.6(5) . . . . ?
O7 Li1 S1 O3 156.9(7) 2_556 . . . ?
S2 Li1 S1 O3 -66.7(4) . . . . ?
Li2 Li1 S1 O3 -20.7(4) . . . . ?
O1W Li1 S1 C1 138.7(5) . . . . ?
O9 Li1 S1 C1 8.1(4) . . . . ?
O7 Li1 S1 C1 -104.5(4) 2_556 . . . ?
O3 Li1 S1 C1 98.6(4) . . . . ?
S2 Li1 S1 C1 31.9(3) . . . . ?
Li2 Li1 S1 C1 77.9(3) . . . . ?
O1W Li1 S1 Li3 -58.4(8) . . . . ?
O9 Li1 S1 Li3 171.0(4) . . . . ?
O7 Li1 S1 Li3 58.4(8) 2_556 . . . ?
O3 Li1 S1 Li3 -98.4(6) . . . . ?
S2 Li1 S1 Li3 -165.2(4) . . . . ?
Li2 Li1 S1 Li3 -119.2(6) . . . . ?
O1W Li1 S2 O9 133.8(6) . . . . ?
O7 Li1 S2 O9 19.2(4) 2_556 . . . ?
O3 Li1 S2 O9 -121.6(6) . . . . ?
S1 Li1 S2 O9 -99.0(5) . . . . ?
Li2 Li1 S2 O9 -142.8(5) . . . . ?
O1W Li1 S2 O8 43.5(4) . . . . ?
O9 Li1 S2 O8 -90.3(5) . . . . ?
O7 Li1 S2 O8 -71.2(6) 2_556 . . . ?
O3 Li1 S2 O8 148.1(3) . . . . ?
S1 Li1 S2 O8 170.7(2) . . . . ?
Li2 Li1 S2 O8 126.8(3) . . . . ?
O1W Li1 S2 O10 -66.5(4) . . . . ?
O9 Li1 S2 O10 159.7(5) . . . . ?
O7 Li1 S2 O10 178.9(6) 2_556 . . . ?
O3 Li1 S2 O10 38.1(3) . . . . ?
S1 Li1 S2 O10 60.7(3) . . . . ?
Li2 Li1 S2 O10 16.9(2) . . . . ?
O1W Li1 S2 C8 -171.5(3) . . . . ?
O9 Li1 S2 C8 54.7(5) . . . . ?
O7 Li1 S2 C8 73.8(6) 2_556 . . . ?
O3 Li1 S2 C8 -67.0(4) . . . . ?
S1 Li1 S2 C8 -44.3(4) . . . . ?
Li2 Li1 S2 C8 -88.2(3) . . . . ?
O2 S1 O1 Li3 -30.8(5) . . . . ?
O3 S1 O1 Li3 -158.2(5) . . . . ?
C1 S1 O1 Li3 85.3(5) . . . . ?
Li1 S1 O1 Li3 -132.4(5) . . . . ?
O2W Li3 O1 S1 168.5(3) . . . . ?
O6 Li3 O1 S1 -60.0(6) 2_656 . . . ?
O13 Li3 O1 S1 52.4(8) 1_444 . . . ?
O2 S1 O3 Li1 23.5(5) . . . . ?
O1 S1 O3 Li1 151.9(4) . . . . ?
C1 S1 O3 Li1 -92.1(4) . . . . ?
Li3 S1 O3 Li1 134.9(5) . . . . ?
O2 S1 O3 Li2 168.8(4) . . . . ?
O1 S1 O3 Li2 -62.7(4) . . . . ?
C1 S1 O3 Li2 53.2(4) . . . . ?
Li3 S1 O3 Li2 -79.8(5) . . . . ?
Li1 S1 O3 Li2 145.4(6) . . . . ?
O1W Li1 O3 S1 -146.8(3) . . . . ?
O9 Li1 O3 S1 94.4(4) . . . . ?
O7 Li1 O3 S1 -28.4(8) 2_556 . . . ?
S2 Li1 O3 S1 114.7(3) . . . . ?
Li2 Li1 O3 S1 148.4(5) . . . . ?
O1W Li1 O3 Li2 64.7(6) . . . . ?
O9 Li1 O3 Li2 -54.1(6) . . . . ?
O7 Li1 O3 Li2 -176.9(6) 2_556 . . . ?
S2 Li1 O3 Li2 -33.7(4) . . . . ?
S1 Li1 O3 Li2 -148.4(5) . . . . ?
O10 Li2 O3 S1 -123.8(4) . . . . ?
O4 Li2 O3 S1 -17.0(5) . . . . ?
O11 Li2 O3 S1 106.4(4) 2_666 . . . ?
Li2 Li2 O3 S1 -123.0(8) 2_666 . . . ?
Li1 Li2 O3 S1 -147.9(6) . . . . ?
O10 Li2 O3 Li1 24.1(6) . . . . ?
O4 Li2 O3 Li1 130.9(4) . . . . ?
O11 Li2 O3 Li1 -105.7(4) 2_666 . . . ?
Li2 Li2 O3 Li1 24.9(11) 2_666 . . . ?
O10 Li2 O4 C2 58.6(6) . . . . ?
O11 Li2 O4 C2 -132.8(5) 2_666 . . . ?
O3 Li2 O4 C2 -39.6(6) . . . . ?
O10 Li2 O4 C2 141.5(4) 2_666 . . . ?
Li2 Li2 O4 C2 102.7(5) 2_666 . . . ?
Li1 Li2 O4 C2 -12.3(6) . . . . ?
O8 S2 O9 Li1 105.4(5) . . . . ?
O10 S2 O9 Li1 -21.9(5) . . . . ?
C8 S2 O9 Li1 -138.4(4) . . . . ?
O1W Li1 O9 S2 -51.5(6) . . . . ?
O7 Li1 O9 S2 -164.8(3) 2_556 . . . ?
O3 Li1 O9 S2 60.0(6) . . . . ?
S1 Li1 O9 S2 85.3(4) . . . . ?
Li2 Li1 O9 S2 32.2(4) . . . . ?
O9 S2 O10 Li2 -30.3(6) . . . . ?
O8 S2 O10 Li2 -158.6(5) . . . . ?
C8 S2 O10 Li2 86.1(6) . . . . ?
Li1 S2 O10 Li2 -42.0(6) . . . . ?
O9 S2 O10 Li2 -180.0(4) . . . 2_666 ?
O8 S2 O10 Li2 51.8(4) . . . 2_666 ?
C8 S2 O10 Li2 -63.6(4) . . . 2_666 ?
Li1 S2 O10 Li2 168.4(4) . . . 2_666 ?
O4 Li2 O10 S2 -67.3(7) . . . . ?
O11 Li2 O10 S2 124.9(6) 2_666 . . . ?
O3 Li2 O10 S2 25.5(7) . . . . ?
O10 Li2 O10 S2 -153.7(5) 2_666 . . . ?
Li2 Li2 O10 S2 -153.7(5) 2_666 . . . ?
Li1 Li2 O10 S2 40.0(5) . . . . ?
O4 Li2 O10 Li2 86.5(4) . . . 2_666 ?
O11 Li2 O10 Li2 -81.3(6) 2_666 . . 2_666 ?
O3 Li2 O10 Li2 179.3(6) . . . 2_666 ?
O10 Li2 O10 Li2 0.0 2_666 . . 2_666 ?
Li1 Li2 O10 Li2 -166.2(4) . . . 2_666 ?
O2 S1 C1 C6 9.3(5) . . . . ?
O1 S1 C1 C6 -111.9(4) . . . . ?
O3 S1 C1 C6 128.9(4) . . . . ?
Li3 S1 C1 C6 -80.3(4) . . . . ?
Li1 S1 C1 C6 91.7(4) . . . . ?
O2 S1 C1 C2 -171.4(4) . . . . ?
O1 S1 C1 C2 67.4(4) . . . . ?
O3 S1 C1 C2 -51.9(4) . . . . ?
Li3 S1 C1 C2 98.9(4) . . . . ?
Li1 S1 C1 C2 -89.1(4) . . . . ?
Li2 O4 C2 C1 49.0(7) . . . . ?
Li2 O4 C2 C3 -131.7(5) . . . . ?
C6 C1 C2 O4 179.9(4) . . . . ?
S1 C1 C2 O4 0.6(6) . . . . ?
C6 C1 C2 C3 0.6(7) . . . . ?
S1 C1 C2 C3 -178.7(4) . . . . ?
O4 C2 C3 C4 -179.2(4) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
O4 C2 C3 C7 3.2(7) . . . . ?
C1 C2 C3 C7 -177.5(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C7 C3 C4 C5 177.3(4) . . . . ?
Li1 O7 C5 C4 164.3(5) 2_556 . . . ?
Li1 O7 C5 C6 -15.4(8) 2_556 . . . ?
C3 C4 C5 O7 -179.9(5) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C2 C1 C6 C5 -1.0(8) . . . . ?
S1 C1 C6 C5 178.2(4) . . . . ?
O7 C5 C6 C1 -179.4(5) . . . . ?
C4 C5 C6 C1 0.9(8) . . . . ?
Li3 O6 C7 O5 -162.7(9) 2_656 . . . ?
Li3 O6 C7 C3 16.9(13) 2_656 . . . ?
C4 C3 C7 O5 -173.7(5) . . . . ?
C2 C3 C7 O5 3.8(7) . . . . ?
C4 C3 C7 O6 6.6(7) . . . . ?
C2 C3 C7 O6 -175.8(5) . . . . ?
O9 S2 C8 C13 -8.3(5) . . . . ?
O8 S2 C8 C13 112.5(4) . . . . ?
O10 S2 C8 C13 -128.8(4) . . . . ?
Li1 S2 C8 C13 -35.5(5) . . . . ?
O9 S2 C8 C9 173.4(4) . . . . ?
O8 S2 C8 C9 -65.8(4) . . . . ?
O10 S2 C8 C9 52.9(4) . . . . ?
Li1 S2 C8 C9 146.2(4) . . . . ?
Li2 O11 C9 C8 -38.0(7) 2_666 . . . ?
Li2 O11 C9 C10 142.9(5) 2_666 . . . ?
C13 C8 C9 O11 178.6(4) . . . . ?
S2 C8 C9 O11 -3.2(6) . . . . ?
C13 C8 C9 C10 -2.3(7) . . . . ?
S2 C8 C9 C10 176.0(4) . . . . ?
O11 C9 C10 C11 -179.9(4) . . . . ?
C8 C9 C10 C11 1.0(8) . . . . ?
O11 C9 C10 C14 2.3(8) . . . . ?
C8 C9 C10 C14 -176.9(4) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C14 C10 C11 C12 178.3(5) . . . . ?
C10 C11 C12 O14 178.9(5) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C9 C8 C13 C12 2.1(8) . . . . ?
S2 C8 C13 C12 -176.1(4) . . . . ?
O14 C12 C13 C8 179.9(4) . . . . ?
C11 C12 C13 C8 -0.6(8) . . . . ?
Li3 O13 C14 O12 -1.6(9) 1_666 . . . ?
Li3 O13 C14 C10 178.0(5) 1_666 . . . ?
C11 C10 C14 O13 -175.9(5) . . . . ?
C9 C10 C14 O13 1.9(8) . . . . ?
C11 C10 C14 O12 3.6(7) . . . . ?
C9 C10 C14 O12 -178.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O5 0.85(6) 1.97(2) 2.809(6) 166(7) 2_666
O1W H1W2 O8 0.85(6) 1.891(17) 2.731(5) 169(6) 2_566
O2W H2W1 O1W 0.85 2.04 2.866(6) 165.7 2
O2W H2W2 O3W 0.85 2.40 2.987(7) 126.2 1_554
O3W H3W1 O14 0.85(6) 2.20(3) 3.001(6) 157(7) 2_657
O3W H3W2 O1 0.85(6) 2.233(18) 3.080(6) 171(7) 2_656
O4 H4O O5 0.82 1.77 2.498(5) 147.7 .
O7 H7O O3W 0.82 1.90 2.720(6) 179.3 .
O11 H11O O13 0.82 1.87 2.585(5) 145.7 .
O12 H12O O6 0.82 1.72 2.535(5) 173.5 2_767
O14 H14O O2 0.82 1.93 2.743(5) 170.9 2_556

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.119
####################################################################### 
# 
# 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_complex7
_database_code_depnum_ccdc_archive 'CCDC 1821346'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H18 Li4 O19 S2, 6(H2 O)'
_chemical_formula_sum            'C14 H30 Li4 O25 S2'
_chemical_formula_weight         690.26

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.9183(16)
_cell_length_b                   23.776(5)
_cell_length_c                   14.591(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.53(3)
_cell_angle_gamma                90.00
_cell_volume                     2746.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6270
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9395
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13331
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.47
_reflns_number_total             3133
_reflns_number_gt                2095
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0640P)²+7.9117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3133
_refine_ls_number_parameters     237
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.096
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.8777(8) 0.3755(3) 0.8833(4) 0.0326(14) Uani 1 1 d . . .
Li2 Li 0.3995(8) 0.4676(3) 0.6421(4) 0.0333(14) Uani 1 1 d . . .
S1 S 0.73950(10) 0.40086(3) 0.67631(5) 0.0219(2) Uani 1 1 d . . .
O1 O 0.6148(3) 0.42863(10) 0.61694(15) 0.0262(5) Uani 1 1 d . . .
O1W O 0.7453(3) 0.42492(12) 0.96643(17) 0.0336(6) Uani 1 1 d D . .
H1W2 H 0.678(4) 0.4044(16) 0.996(2) 0.050 Uiso 1 1 d D . .
H1W1 H 0.812(4) 0.4419(17) 1.004(2) 0.050 Uiso 1 1 d D . .
O2 O 0.7254(3) 0.41642(10) 0.77227(15) 0.0289(6) Uani 1 1 d . . .
O2W O 0.5000 0.51639(15) 0.7500 0.0318(8) Uani 1 2 d SD . .
H2W H 0.5850(16) 0.5372(6) 0.739(3) 0.048 Uiso 1 1 d D . .
O3 O 0.9080(3) 0.41115(10) 0.64369(17) 0.0292(6) Uani 1 1 d . . .
O3W O 0.3224(4) 0.54052(11) 0.57120(17) 0.0366(6) Uani 1 1 d D . .
H3W1 H 0.361(6) 0.5725(10) 0.588(2) 0.055 Uiso 1 1 d D . .
H3W2 H 0.314(6) 0.5399(17) 0.5130(7) 0.055 Uiso 1 1 d D . .
O4 O 0.8367(4) 0.30860(10) 0.81146(17) 0.0388(7) Uani 1 1 d . . .
H4O H 0.8633 0.2819 0.8443 0.058 Uiso 1 1 calc R . .
O4W O 0.2262(3) 0.58555(12) 0.77509(19) 0.0376(7) Uani 1 1 d D . .
H4W2 H 0.180(4) 0.6072(16) 0.736(2) 0.056 Uiso 1 1 d D . .
H4W1 H 0.151(4) 0.5684(17) 0.805(3) 0.056 Uiso 1 1 d D . .
O5 O 0.6053(4) 0.15777(11) 0.64080(18) 0.0428(7) Uani 1 1 d . . .
H5O H 0.5536 0.1512 0.5926 0.064 Uiso 1 1 calc R . .
O5W O 0.5462(4) 0.62767(12) 0.5999(2) 0.0453(7) Uani 1 1 d D . .
H5W1 H 0.541(6) 0.6634(5) 0.596(3) 0.068 Uiso 1 1 d D . .
H5W2 H 0.613(5) 0.6188(18) 0.644(2) 0.068 Uiso 1 1 d D . .
O6 O 0.4620(4) 0.17592(11) 0.49163(17) 0.0368(7) Uani 1 1 d . . .
O7 O 0.4433(4) 0.26118(11) 0.43222(17) 0.0400(7) Uani 1 1 d . . .
C1 C 0.6973(4) 0.32819(14) 0.6679(2) 0.0232(7) Uani 1 1 d . . .
C2 C 0.7539(4) 0.28976(15) 0.7359(2) 0.0264(7) Uani 1 1 d . . .
C3 C 0.7204(5) 0.23316(16) 0.7251(2) 0.0345(9) Uani 1 1 d . . .
H3A H 0.7559 0.2079 0.7703 0.041 Uiso 1 1 calc R . .
C4 C 0.6348(5) 0.21359(15) 0.6477(2) 0.0290(8) Uani 1 1 d . . .
C5 C 0.5783(4) 0.25057(14) 0.5789(2) 0.0248(7) Uani 1 1 d . . .
C6 C 0.6124(4) 0.30774(15) 0.5908(2) 0.0263(7) Uani 1 1 d . . .
H6A H 0.5770 0.3329 0.5455 0.032 Uiso 1 1 calc R . .
C7 C 0.4883(5) 0.22877(15) 0.4958(2) 0.0278(7) Uani 1 1 d . . .
O6W O -0.0292(4) 0.52825(12) 0.6033(2) 0.0398(7) Uani 1 1 d D . .
H6W1 H -0.045(5) 0.4952(9) 0.624(3) 0.060 Uiso 1 1 d D . .
H6W2 H 0.075(2) 0.5328(17) 0.592(3) 0.060 Uiso 1 1 d D . .


_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 O4 1.928(7) . ?
Li1 O3 1.947(7) 2_756 ?
Li1 O1W 2.005(7) . ?
Li1 O6 2.092(7) 8_556 ?
Li1 O2 2.219(7) . ?
Li1 Li2 3.116(9) 2_656 ?
Li2 O1 1.982(7) . ?
Li2 O2 2.021(6) 2_656 ?
Li2 O2W 2.096(7) . ?
Li2 O3W 2.102(7) . ?
Li2 O1W 2.181(7) 2_656 ?
Li2 Li1 3.116(9) 2_656 ?
Li2 Li2 3.490(9) 2_656 ?
S1 O3 1.450(2) . ?
S1 O1 1.455(2) . ?
S1 O2 1.455(2) . ?
S1 C1 1.764(3) . ?
O1W Li2 2.181(7) 2_656 ?
O1W H1W2 0.85(4) . ?
O1W H1W1 0.85(4) . ?
O2 Li2 2.021(6) 2_656 ?
O2W Li2 2.096(7) 2_656 ?
O2W H2W 0.85(4) . ?
O3 Li1 1.947(7) 2_756 ?
O3W H3W1 0.85(4) . ?
O3W H3W2 0.85(4) . ?
O4 C2 1.345(4) . ?
O4 H4O 0.8200 . ?
O4W H4W2 0.85(4) . ?
O4W H4W1 0.85(4) . ?
O5 C4 1.351(4) . ?
O5 H5O 0.8200 . ?
O5W H5W1 0.85(4) . ?
O5W H5W2 0.85(4) . ?
O6 C7 1.275(4) . ?
O6 Li1 2.092(7) 8_455 ?
O7 C7 1.251(4) . ?
C1 C6 1.383(5) . ?
C1 C2 1.413(5) . ?
C2 C3 1.380(5) . ?
C3 C4 1.382(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.399(5) . ?
C5 C6 1.396(5) . ?
C5 C7 1.484(5) . ?
C6 H6A 0.9300 . ?
O6W H6W1 0.85(4) . ?
O6W H6W2 0.85(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
_geom_angle_publ_flag
O4 Li1 O3 112.6(3) . 2_756 ?
O4 Li1 O1W 136.8(4) . . ?
O3 Li1 O1W 109.8(3) 2_756 . ?
O4 Li1 O6 88.6(3) . 8_556 ?
O3 Li1 O6 98.4(3) 2_756 8_556 ?
O1W Li1 O6 92.7(3) . 8_556 ?
O4 Li1 O2 83.3(3) . . ?
O3 Li1 O2 96.9(3) 2_756 . ?
O1W Li1 O2 84.4(3) . . ?
O6 Li1 O2 164.5(3) 8_556 . ?
O4 Li1 Li2 114.0(3) . 2_656 ?
O3 Li1 Li2 106.5(3) 2_756 2_656 ?
O1W Li1 Li2 44.09(19) . 2_656 ?
O6 Li1 Li2 135.2(3) 8_556 2_656 ?
O2 Li1 Li2 40.29(17) . 2_656 ?
O1 Li2 O2 105.7(3) . 2_656 ?
O1 Li2 O2W 95.0(3) . . ?
O2 Li2 O2W 92.9(3) 2_656 . ?
O1 Li2 O3W 122.3(3) . . ?
O2 Li2 O3W 131.3(3) 2_656 . ?
O2W Li2 O3W 90.7(3) . . ?
O1 Li2 O1W 95.0(3) . 2_656 ?
O2 Li2 O1W 85.0(3) 2_656 2_656 ?
O2W Li2 O1W 170.0(4) . 2_656 ?
O3W Li2 O1W 83.5(3) . 2_656 ?
O1 Li2 Li1 104.8(3) . 2_656 ?
O2 Li2 Li1 45.24(19) 2_656 2_656 ?
O2W Li2 Li1 137.0(3) . 2_656 ?
O3W Li2 Li1 109.1(3) . 2_656 ?
O1W Li2 Li1 39.77(17) 2_656 2_656 ?
O1 Li2 Li2 78.1(3) . 2_656 ?
O2 Li2 Li2 70.2(2) 2_656 2_656 ?
O2W Li2 Li2 33.63(19) . 2_656 ?
O3W Li2 Li2 124.31(19) . 2_656 ?
O1W Li2 Li2 150.9(2) 2_656 2_656 ?
Li1 Li2 Li2 114.2(2) 2_656 2_656 ?
O3 S1 O1 110.14(14) . . ?
O3 S1 O2 111.60(15) . . ?
O1 S1 O2 112.90(14) . . ?
O3 S1 C1 108.47(15) . . ?
O1 S1 C1 106.20(15) . . ?
O2 S1 C1 107.26(15) . . ?
S1 O1 Li2 132.5(2) . . ?
Li1 O1W Li2 96.1(3) . 2_656 ?
Li1 O1W H1W2 108(3) . . ?
Li2 O1W H1W2 108(3) 2_656 . ?
Li1 O1W H1W1 110(3) . . ?
Li2 O1W H1W1 124(3) 2_656 . ?
H1W2 O1W H1W1 109.4(17) . . ?
S1 O2 Li2 143.1(2) . 2_656 ?
S1 O2 Li1 122.5(2) . . ?
Li2 O2 Li1 94.5(3) 2_656 . ?
Li2 O2W Li2 112.7(4) . 2_656 ?
Li2 O2W H2W 118(3) . . ?
Li2 O2W H2W 100(3) 2_656 . ?
S1 O3 Li1 143.9(2) . 2_756 ?
Li2 O3W H3W1 120(3) . . ?
Li2 O3W H3W2 119(3) . . ?
H3W1 O3W H3W2 108.9(17) . . ?
C2 O4 Li1 142.4(3) . . ?
C2 O4 H4O 109.5 . . ?
Li1 O4 H4O 106.5 . . ?
H4W2 O4W H4W1 110.0(18) . . ?
C4 O5 H5O 109.5 . . ?
H5W1 O5W H5W2 109(4) . . ?
C7 O6 Li1 131.3(3) . 8_455 ?
C6 C1 C2 118.8(3) . . ?
C6 C1 S1 119.2(3) . . ?
C2 C1 S1 121.9(3) . . ?
O4 C2 C3 120.4(3) . . ?
O4 C2 C1 119.9(3) . . ?
C3 C2 C1 119.6(3) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
O5 C4 C3 118.1(3) . . ?
O5 C4 C5 120.9(3) . . ?
C3 C4 C5 121.0(3) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C7 122.0(3) . . ?
C4 C5 C7 120.3(3) . . ?
C1 C6 C5 122.1(3) . . ?
C1 C6 H6A 118.9 . . ?
C5 C6 H6A 118.9 . . ?
O7 C7 O6 121.9(3) . . ?
O7 C7 C5 120.8(3) . . ?
O6 C7 C5 117.2(3) . . ?
H6W1 O6W H6W2 110(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 O1 Li2 -143.0(3) . . . . ?
O2 S1 O1 Li2 -17.5(4) . . . . ?
C1 S1 O1 Li2 99.8(3) . . . . ?
O2 Li2 O1 S1 -46.6(4) 2_656 . . . ?
O2W Li2 O1 S1 47.9(4) . . . . ?
O3W Li2 O1 S1 141.9(3) . . . . ?
O1W Li2 O1 S1 -132.7(2) 2_656 . . . ?
Li1 Li2 O1 S1 -93.5(3) 2_656 . . . ?
Li2 Li2 O1 S1 18.7(3) 2_656 . . . ?
O4 Li1 O1W Li2 -75.7(5) . . . 2_656 ?
O3 Li1 O1W Li2 93.6(3) 2_756 . . 2_656 ?
O6 Li1 O1W Li2 -166.5(3) 8_556 . . 2_656 ?
O2 Li1 O1W Li2 -1.8(3) . . . 2_656 ?
O3 S1 O2 Li2 119.7(4) . . . 2_656 ?
O1 S1 O2 Li2 -5.0(5) . . . 2_656 ?
C1 S1 O2 Li2 -121.6(4) . . . 2_656 ?
O3 S1 O2 Li1 -61.8(3) . . . . ?
O1 S1 O2 Li1 173.5(2) . . . . ?
C1 S1 O2 Li1 56.9(3) . . . . ?
O4 Li1 O2 S1 -38.6(3) . . . . ?
O3 Li1 O2 S1 73.4(3) 2_756 . . . ?
O1W Li1 O2 S1 -177.2(2) . . . . ?
O6 Li1 O2 S1 -97.5(13) 8_556 . . . ?
Li2 Li1 O2 S1 -179.1(3) 2_656 . . . ?
O4 Li1 O2 Li2 140.5(3) . . . 2_656 ?
O3 Li1 O2 Li2 -107.5(3) 2_756 . . 2_656 ?
O1W Li1 O2 Li2 1.9(3) . . . 2_656 ?
O6 Li1 O2 Li2 81.5(13) 8_556 . . 2_656 ?
O1 Li2 O2W Li2 -59.66(19) . . . 2_656 ?
O2 Li2 O2W Li2 46.39(16) 2_656 . . 2_656 ?
O3W Li2 O2W Li2 177.8(3) . . . 2_656 ?
Li1 Li2 O2W Li2 58.4(4) 2_656 . . 2_656 ?
O1 S1 O3 Li1 -133.5(4) . . . 2_756 ?
O2 S1 O3 Li1 100.3(4) . . . 2_756 ?
C1 S1 O3 Li1 -17.6(5) . . . 2_756 ?
O3 Li1 O4 C2 -98.5(5) 2_756 . . . ?
O1W Li1 O4 C2 70.7(7) . . . . ?
O6 Li1 O4 C2 163.1(4) 8_556 . . . ?
O2 Li1 O4 C2 -3.7(5) . . . . ?
Li2 Li1 O4 C2 23.1(6) 2_656 . . . ?
O3 S1 C1 C6 -94.8(3) . . . . ?
O1 S1 C1 C6 23.5(3) . . . . ?
O2 S1 C1 C6 144.5(3) . . . . ?
O3 S1 C1 C2 82.5(3) . . . . ?
O1 S1 C1 C2 -159.1(3) . . . . ?
O2 S1 C1 C2 -38.2(3) . . . . ?
Li1 O4 C2 C3 -160.1(4) . . . . ?
Li1 O4 C2 C1 18.5(7) . . . . ?
C6 C1 C2 O4 -180.0(3) . . . . ?
S1 C1 C2 O4 2.7(5) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
S1 C1 C2 C3 -178.7(3) . . . . ?
O4 C2 C3 C4 179.8(4) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C2 C3 C4 O5 -179.9(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
O5 C4 C5 C6 179.6(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
O5 C4 C5 C7 -1.6(5) . . . . ?
C3 C4 C5 C7 179.3(3) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
S1 C1 C6 C5 178.6(3) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C7 C5 C6 C1 -179.5(3) . . . . ?
Li1 O6 C7 O7 9.8(6) 8_455 . . . ?
Li1 O6 C7 C5 -169.0(3) 8_455 . . . ?
C6 C5 C7 O7 1.7(6) . . . . ?
C4 C5 C7 O7 -177.1(3) . . . . ?
C6 C5 C7 O6 -179.5(3) . . . . ?
C4 C5 C7 O6 1.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W2 O5W 0.85(4) 2.013(17) 2.830(4) 161(3) 6_566
O1W H1W1 O6W 0.85(4) 2.020(13) 2.868(4) 172(4) 6_666
O2W H2W O4W 0.85(4) 1.903(9) 2.754(3) 176(4) 2_656
O3W H3W1 O5W 0.85(4) 1.97(3) 2.751(4) 151(4) .
O3W H3W2 O1 0.85(4) 2.13(2) 2.897(3) 150(4) 5_666
O4 H4O O7 0.82 1.75 2.548(3) 165.0 8_556
O4W H4W2 O5 0.85(4) 1.914(11) 2.757(4) 173(4) 3_455
O4W H4W1 O6W 0.85(4) 1.927(14) 2.754(4) 164(4) 2_556
O5 H5O O6 0.82 1.73 2.466(4) 148.8 .
O5W H5W1 O7 0.85(4) 1.844(14) 2.685(4) 169(5) 5_666
O5W H5W2 O4W 0.85(4) 1.884(14) 2.721(4) 167(5) 2_656
O6W H6W1 O3 0.85(4) 2.057(15) 2.892(4) 168(5) 1_455
O6W H6W2 O3W 0.85(4) 2.000(11) 2.850(4) 177(4) .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_complex5
_database_code_depnum_ccdc_archive 'CCDC 1821344'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H7 Li O8 S, H2 O'
_chemical_formula_sum            'C7 H9 Li O9 S'
_chemical_formula_weight         276.14

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.744(2)
_cell_length_b                   7.4426(15)
_cell_length_c                   11.956(4)
_cell_angle_alpha                82.36(3)
_cell_angle_beta                 75.55(3)
_cell_angle_gamma                65.57(2)
_cell_volume                     528.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2220
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             284
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9279
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            3933
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1847
_reflns_number_gt                1793
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0582P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1847
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.7712(10) 0.4860(9) 0.0129(6) 0.0453(16) Uani 1 1 d . . .
S1 S 0.31043(14) 0.76632(12) 0.15577(8) 0.0359(3) Uani 1 1 d . . .
O1 O 0.5379(4) 0.7251(3) 0.0924(2) 0.0413(6) Uani 1 1 d . . .
O1W O 0.9572(4) 0.6394(3) -0.0892(2) 0.0449(7) Uani 1 1 d . . .
H1W1 H 0.8796 0.7607 -0.0992 0.067 Uiso 1 1 d R . .
H1W2 H 1.0106 0.5871 -0.1549 0.067 Uiso 1 1 d R . .
O2 O 0.1842(4) 0.7195(3) 0.0895(2) 0.0422(6) Uani 1 1 d . . .
O2W O 0.7242(4) 0.9577(4) 0.1569(3) 0.0713(10) Uani 1 1 d . . .
H2W1 H 0.8592 0.8740 0.1496 0.107 Uiso 1 1 d R . .
H2W2 H 0.6484 0.8950 0.1475 0.107 Uiso 1 1 d R . .
O3 O 0.1969(4) 0.9671(3) 0.1955(2) 0.0425(6) Uani 1 1 d . . .
O4 O 0.5446(4) 0.3400(4) 0.1572(2) 0.0535(8) Uani 1 1 d . . .
H4O H 0.6010 0.2190 0.1579 0.080 Uiso 1 1 d R . .
O5 O 0.3561(5) 0.2158(4) 0.5599(2) 0.0565(8) Uani 1 1 d . . .
H5O H 0.2885 0.2744 0.6202 0.085 Uiso 1 1 d R . .
O6 O 0.1166(4) 0.5242(4) 0.6892(2) 0.0512(7) Uani 1 1 d . . .
O7 O 0.0202(5) 0.8257(4) 0.6028(2) 0.0577(8) Uani 1 1 d . . .
H7O H -0.0334 0.8587 0.6700 0.087 Uiso 1 1 d R . .
C1 C 0.3254(5) 0.6086(5) 0.2790(3) 0.0358(9) Uani 1 1 d . . .
C2 C 0.4435(6) 0.4016(5) 0.2655(3) 0.0409(9) Uani 1 1 d . . .
C3 C 0.4501(6) 0.2752(5) 0.3614(3) 0.0435(9) Uani 1 1 d . . .
H3A H 0.5274 0.1399 0.3525 0.052 Uiso 1 1 calc R . .
C4 C 0.3431(6) 0.3476(5) 0.4708(3) 0.0408(9) Uani 1 1 d . . .
C5 C 0.2277(6) 0.5529(5) 0.4850(3) 0.0379(9) Uani 1 1 d . . .
C6 C 0.2222(6) 0.6796(5) 0.3881(3) 0.0380(9) Uani 1 1 d . . .
H6A H 0.1472 0.8151 0.3972 0.046 Uiso 1 1 calc R . .
C7 C 0.1184(6) 0.6300(6) 0.6010(3) 0.0427(9) Uani 1 1 d . . .


_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 O2 1.966(6) 2_665 ?
Li1 O1 1.983(6) . ?
Li1 O1W 2.062(6) 2_765 ?
Li1 O1W 2.102(7) . ?
Li1 O4 2.459(7) . ?
Li1 Li1 3.115(11) 2_765 ?
S1 O3 1.451(2) . ?
S1 O1 1.454(2) . ?
S1 O2 1.459(2) . ?
S1 C1 1.754(4) . ?
O1W Li1 2.062(6) 2_765 ?
O1W H1W1 0.8457 . ?
O1W H1W2 0.8494 . ?
O2 Li1 1.966(6) 2_665 ?
O2W H2W1 0.8542 . ?
O2W H2W2 0.8555 . ?
O4 C2 1.346(4) . ?
O4 H4O 0.8200 . ?
O5 C4 1.343(4) . ?
O5 H5O 0.8200 . ?
O6 C7 1.230(5) . ?
O7 C7 1.328(4) . ?
O7 H7O 0.8198 . ?
C1 C6 1.374(5) . ?
C1 C2 1.422(5) . ?
C2 C3 1.380(5) . ?
C3 C4 1.384(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.410(5) . ?
C5 C6 1.392(5) . ?
C5 C7 1.466(5) . ?
C6 H6A 0.9300 . ?

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
O2 Li1 O1 142.0(3) 2_665 . ?
O2 Li1 O1W 103.4(3) 2_665 2_765 ?
O1 Li1 O1W 112.2(3) . 2_765 ?
O2 Li1 O1W 103.1(3) 2_665 . ?
O1 Li1 O1W 94.0(3) . . ?
O1W Li1 O1W 83.1(2) 2_765 . ?
O2 Li1 O4 85.9(2) 2_665 . ?
O1 Li1 O4 79.1(2) . . ?
O1W Li1 O4 94.0(3) 2_765 . ?
O1W Li1 O4 170.9(3) . . ?
O2 Li1 Li1 107.8(3) 2_665 2_765 ?
O1 Li1 Li1 107.3(3) . 2_765 ?
O1W Li1 Li1 42.07(16) 2_765 2_765 ?
O1W Li1 Li1 41.08(17) . 2_765 ?
O4 Li1 Li1 135.4(4) . 2_765 ?
O3 S1 O1 112.02(15) . . ?
O3 S1 O2 111.90(14) . . ?
O1 S1 O2 111.76(14) . . ?
O3 S1 C1 107.10(15) . . ?
O1 S1 C1 107.24(15) . . ?
O2 S1 C1 106.44(15) . . ?
S1 O1 Li1 131.4(2) . . ?
Li1 O1W Li1 96.9(2) 2_765 . ?
Li1 O1W H1W1 128.0 2_765 . ?
Li1 O1W H1W1 113.1 . . ?
Li1 O1W H1W2 101.7 2_765 . ?
Li1 O1W H1W2 107.0 . . ?
H1W1 O1W H1W2 108.2 . . ?
S1 O2 Li1 138.9(2) . 2_665 ?
H2W1 O2W H2W2 106.6 . . ?
C2 O4 Li1 125.6(2) . . ?
C2 O4 H4O 109.5 . . ?
Li1 O4 H4O 112.2 . . ?
C4 O5 H5O 109.3 . . ?
C7 O7 H7O 108.8 . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 S1 121.7(3) . . ?
C2 C1 S1 119.1(3) . . ?
O4 C2 C3 123.5(3) . . ?
O4 C2 C1 116.8(3) . . ?
C3 C2 C1 119.7(3) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
O5 C4 C3 117.4(3) . . ?
O5 C4 C5 122.7(3) . . ?
C3 C4 C5 119.8(4) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 C7 121.0(3) . . ?
C4 C5 C7 119.9(3) . . ?
C1 C6 C5 121.3(3) . . ?
C1 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
O6 C7 O7 122.7(3) . . ?
O6 C7 C5 123.5(3) . . ?
O7 C7 C5 113.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 O1 Li1 -177.6(3) . . . . ?
O2 S1 O1 Li1 -51.1(3) . . . . ?
C1 S1 O1 Li1 65.2(3) . . . . ?
O2 Li1 O1 S1 43.2(8) 2_665 . . . ?
O1W Li1 O1 S1 -115.3(3) 2_765 . . . ?
O1W Li1 O1 S1 160.5(2) . . . . ?
O4 Li1 O1 S1 -25.5(3) . . . . ?
Li1 Li1 O1 S1 -159.9(2) 2_765 . . . ?
O2 Li1 O1W Li1 -102.2(3) 2_665 . . 2_765 ?
O1 Li1 O1W Li1 111.9(3) . . . 2_765 ?
O1W Li1 O1W Li1 0.0 2_765 . . 2_765 ?
O3 S1 O2 Li1 167.1(4) . . . 2_665 ?
O1 S1 O2 Li1 40.5(4) . . . 2_665 ?
C1 S1 O2 Li1 -76.3(4) . . . 2_665 ?
O2 Li1 O4 C2 178.8(3) 2_665 . . . ?
O1 Li1 O4 C2 -36.3(4) . . . . ?
O1W Li1 O4 C2 75.6(4) 2_765 . . . ?
Li1 Li1 O4 C2 67.4(6) 2_765 . . . ?
O3 S1 C1 C6 5.8(3) . . . . ?
O1 S1 C1 C6 126.2(3) . . . . ?
O2 S1 C1 C6 -114.1(3) . . . . ?
O3 S1 C1 C2 -175.6(2) . . . . ?
O1 S1 C1 C2 -55.2(3) . . . . ?
O2 S1 C1 C2 64.6(3) . . . . ?
Li1 O4 C2 C3 -134.6(3) . . . . ?
Li1 O4 C2 C1 45.3(5) . . . . ?
C6 C1 C2 O4 -178.9(3) . . . . ?
S1 C1 C2 O4 2.4(4) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
S1 C1 C2 C3 -177.7(3) . . . . ?
O4 C2 C3 C4 179.9(3) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 O5 179.8(3) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
O5 C4 C5 C6 180.0(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
O5 C4 C5 C7 0.8(6) . . . . ?
C3 C4 C5 C7 -178.7(3) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
S1 C1 C6 C5 177.5(3) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C7 C5 C6 C1 179.6(3) . . . . ?
C6 C5 C7 O6 179.3(3) . . . . ?
C4 C5 C7 O6 -1.6(6) . . . . ?
C6 C5 C7 O7 -0.6(5) . . . . ?
C4 C5 C7 O7 178.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O3 0.85 2.12 2.903(3) 153.0 2_675
O1W H1W2 O6 0.85 1.87 2.707(4) 168.5 1_654
O2W H2W1 O2 0.85 2.00 2.828(4) 163.7 1_655
O2W H2W2 O1 0.86 1.96 2.794(3) 165.4 .
O4 H4O O2W 0.82 1.77 2.591(4) 179.1 1_545
O5 H5O O6 0.82 1.91 2.626(4) 146.2 .
O7 H7O O3 0.82 1.99 2.775(4) 159.5 2_576

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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_complex6
_database_code_depnum_ccdc_archive 'CCDC 1821345'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H12 Li2 O11 S, 3(H2 O)'
_chemical_formula_sum            'C7 H18 Li2 O14 S'
_chemical_formula_weight         372.15

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.7774(14)
_cell_length_b                   19.536(4)
_cell_length_c                   12.428(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.44(3)
_cell_angle_gamma                90.00
_cell_volume                     1569.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6104
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9443
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12058
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2751
_reflns_number_gt                2322
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0018P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2751
_refine_ls_number_parameters     247
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li -0.2710(10) 0.4955(3) 0.0066(6) 0.0490(19) Uani 1 1 d . . .
Li2 Li 0.2446(10) 0.3115(3) 0.5420(6) 0.0452(19) Uani 1 1 d . . .
S1 S 0.06990(16) 0.59547(5) 0.15035(8) 0.0361(3) Uani 1 1 d . . .
O1W O -0.4612(5) 0.46220(12) 0.1004(2) 0.0440(7) Uani 1 1 d D . .
H1W1 H -0.475(6) 0.4192(6) 0.107(3) 0.066 Uiso 1 1 d D . .
H1W2 H -0.415(6) 0.4798(14) 0.1661(15) 0.066 Uiso 1 1 d D . .
O1 O 0.0928(4) 0.66499(11) 0.1917(2) 0.0436(7) Uani 1 1 d . . .
O2W O 0.2788(5) 0.27346(16) 0.6879(2) 0.0537(8) Uani 1 1 d D . .
H2W1 H 0.331(5) 0.2965(19) 0.748(2) 0.081 Uiso 1 1 d D . .
H2W2 H 0.174(4) 0.2512(18) 0.692(3) 0.081 Uiso 1 1 d D . .
O2 O 0.2168(4) 0.57844(11) 0.08856(19) 0.0388(7) Uani 1 1 d . . .
O3W O -0.0283(4) 0.27722(14) 0.4531(2) 0.0523(8) Uani 1 1 d D . .
H3W1 H -0.116(5) 0.3097(13) 0.437(3) 0.078 Uiso 1 1 d D . .
H3W2 H -0.057(5) 0.2483(14) 0.399(2) 0.078 Uiso 1 1 d D . .
O3 O -0.1430(4) 0.57991(11) 0.08118(19) 0.0386(7) Uani 1 1 d . . .
O4W O 0.4651(5) 0.28649(15) 0.4874(3) 0.0676(10) Uani 1 1 d D . .
H4W1 H 0.477(7) 0.2481(9) 0.458(3) 0.101 Uiso 1 1 d D . .
H4W2 H 0.514(7) 0.3182(12) 0.457(3) 0.101 Uiso 1 1 d D . .
O4 O 0.0379(4) 0.44728(12) 0.1449(2) 0.0476(8) Uani 1 1 d . . .
H4O H 0.0078 0.4067 0.1458 0.071 Uiso 1 1 calc R . .
O5 O 0.2535(4) 0.41104(12) 0.5407(2) 0.0429(7) Uani 1 1 d . . .
H5O H 0.2897 0.4327 0.5999 0.064 Uiso 1 1 calc R . .
O5W O 0.4496(4) 0.16217(12) 0.3852(3) 0.0528(8) Uani 1 1 d D . .
H5W1 H 0.557(3) 0.1380(15) 0.390(4) 0.079 Uiso 1 1 d D . .
H5W2 H 0.357(4) 0.1375(15) 0.400(4) 0.079 Uiso 1 1 d D . .
O6 O 0.3414(4) 0.51049(12) 0.6673(2) 0.0422(7) Uani 1 1 d . . .
O6W O -0.0638(4) 0.18805(12) 0.6373(2) 0.0544(8) Uani 1 1 d . . .
H6W1 H -0.1140 0.2013 0.5694 0.082 Uiso 1 1 d R . .
H6W2 H -0.1756 0.1822 0.6539 0.082 Uiso 1 1 d R . .
O7 O 0.3193(4) 0.61751(12) 0.6008(2) 0.0408(7) Uani 1 1 d . . .
O7W O -0.4253(4) 0.16949(12) 0.6877(2) 0.0561(8) Uani 1 1 d . . .
H7W1 H -0.3893 0.1521 0.7535 0.084 Uiso 1 1 d R . .
H7W2 H -0.5140 0.2007 0.6854 0.084 Uiso 1 1 d R . .
C1 C 0.1251(6) 0.54141(18) 0.2683(3) 0.0326(10) Uani 1 1 d . . .
C2 C 0.1053(6) 0.47107(19) 0.2516(3) 0.0343(10) Uani 1 1 d . . .
C3 C 0.1491(5) 0.42713(18) 0.3445(3) 0.0372(10) Uani 1 1 d . . .
H3A H 0.1351 0.3800 0.3342 0.045 Uiso 1 1 calc R . .
C4 C 0.2140(6) 0.45475(19) 0.4529(3) 0.0335(10) Uani 1 1 d . . .
C5 C 0.2361(5) 0.52513(18) 0.4700(3) 0.0321(10) Uani 1 1 d . . .
C6 C 0.1908(5) 0.56724(19) 0.3752(3) 0.0333(10) Uani 1 1 d . . .
H6A H 0.2058 0.6144 0.3851 0.040 Uiso 1 1 calc R . .
C7 C 0.3030(6) 0.5537(2) 0.5864(4) 0.0357(10) Uani 1 1 d . . .


_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 O3 1.962(7) . ?
Li1 O2 1.970(7) 3_565 ?
Li1 O1W 2.074(8) 3_465 ?
Li1 O1W 2.084(7) . ?
Li1 O4 2.463(7) . ?
Li1 Li1 3.064(10) 3_465 ?
Li2 O4W 1.881(6) . ?
Li2 O2W 1.908(7) . ?
Li2 O5 1.946(6) . ?
Li2 O3W 1.966(7) . ?
S1 O1 1.444(2) . ?
S1 O2 1.466(2) . ?
S1 O3 1.473(2) . ?
S1 C1 1.754(4) . ?
O1W Li1 2.074(8) 3_465 ?
O1W H1W1 0.85(3) . ?
O1W H1W2 0.85(3) . ?
O2W H2W1 0.85(3) . ?
O2W H2W2 0.85(3) . ?
O2 Li1 1.970(7) 3_565 ?
O3W H3W1 0.85(3) . ?
O3W H3W2 0.86(3) . ?
O4W H4W1 0.85(3) . ?
O4W H4W2 0.85(3) . ?
O4 C2 1.348(4) . ?
O4 H4O 0.8200 . ?
O5 C4 1.347(4) . ?
O5 H5O 0.8200 . ?
O5W H5W1 0.86(3) . ?
O5W H5W2 0.85(3) . ?
O6 C7 1.278(4) . ?
O6W H6W1 0.8500 . ?
O6W H6W2 0.8501 . ?
O7 C7 1.260(4) . ?
O7W H7W1 0.8500 . ?
O7W H7W2 0.8500 . ?
C1 C6 1.365(5) . ?
C1 C2 1.390(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.394(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.393(5) . ?
C5 C6 1.393(4) . ?
C5 C7 1.488(5) . ?
C6 H6A 0.9300 . ?

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
O3 Li1 O2 139.8(4) . 3_565 ?
O3 Li1 O1W 98.4(3) . 3_465 ?
O2 Li1 O1W 101.1(3) 3_565 3_465 ?
O3 Li1 O1W 105.0(3) . . ?
O2 Li1 O1W 111.4(3) 3_565 . ?
O1W Li1 O1W 85.1(3) 3_465 . ?
O3 Li1 O4 80.1(2) . . ?
O2 Li1 O4 82.3(3) 3_565 . ?
O1W Li1 O4 176.0(3) 3_465 . ?
O1W Li1 O4 91.7(3) . . ?
O3 Li1 Li1 106.0(3) . 3_465 ?
O2 Li1 Li1 112.2(4) 3_565 3_465 ?
O1W Li1 Li1 42.67(19) 3_465 3_465 ?
O1W Li1 Li1 42.40(18) . 3_465 ?
O4 Li1 Li1 134.0(4) . 3_465 ?
O4W Li2 O2W 111.0(4) . . ?
O4W Li2 O5 103.1(3) . . ?
O2W Li2 O5 113.7(3) . . ?
O4W Li2 O3W 115.1(4) . . ?
O2W Li2 O3W 103.1(3) . . ?
O5 Li2 O3W 111.2(3) . . ?
O1 S1 O2 112.48(14) . . ?
O1 S1 O3 112.57(15) . . ?
O2 S1 O3 110.34(15) . . ?
O1 S1 C1 107.20(16) . . ?
O2 S1 C1 107.04(16) . . ?
O3 S1 C1 106.84(16) . . ?
Li1 O1W Li1 94.9(3) 3_465 . ?
Li1 O1W H1W1 111(3) 3_465 . ?
Li1 O1W H1W1 118(2) . . ?
Li1 O1W H1W2 117(3) 3_465 . ?
Li1 O1W H1W2 108(3) . . ?
H1W1 O1W H1W2 108.7(16) . . ?
Li2 O2W H2W1 122(3) . . ?
Li2 O2W H2W2 113(3) . . ?
H2W1 O2W H2W2 110.5(17) . . ?
S1 O2 Li1 139.4(2) . 3_565 ?
Li2 O3W H3W1 110(2) . . ?
Li2 O3W H3W2 129(2) . . ?
H3W1 O3W H3W2 109.3(17) . . ?
S1 O3 Li1 131.8(2) . . ?
Li2 O4W H4W1 125(3) . . ?
Li2 O4W H4W2 116(3) . . ?
H4W1 O4W H4W2 111(4) . . ?
C2 O4 Li1 121.4(3) . . ?
C2 O4 H4O 109.5 . . ?
Li1 O4 H4O 102.5 . . ?
C4 O5 Li2 129.9(3) . . ?
C4 O5 H5O 109.5 . . ?
Li2 O5 H5O 120.6 . . ?
H5W1 O5W H5W2 109.6(17) . . ?
H6W1 O6W H6W2 99.3 . . ?
H7W1 O7W H7W2 108.3 . . ?
C6 C1 C2 120.0(4) . . ?
C6 C1 S1 121.1(3) . . ?
C2 C1 S1 118.9(3) . . ?
O4 C2 C1 118.5(3) . . ?
O4 C2 C3 121.7(3) . . ?
C1 C2 C3 119.7(3) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
O5 C4 C3 117.7(3) . . ?
O5 C4 C5 121.1(3) . . ?
C3 C4 C5 121.2(3) . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 C7 121.8(3) . . ?
C4 C5 C7 120.3(3) . . ?
C1 C6 C5 122.0(4) . . ?
C1 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
O7 C7 O6 123.6(4) . . ?
O7 C7 C5 119.8(4) . . ?
O6 C7 C5 116.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Li1 O1W Li1 97.4(3) . . . 3_465 ?
O2 Li1 O1W Li1 -100.0(4) 3_565 . . 3_465 ?
O1W Li1 O1W Li1 0.0 3_465 . . 3_465 ?
O4 Li1 O1W Li1 177.7(3) . . . 3_465 ?
O1 S1 O2 Li1 -170.6(4) . . . 3_565 ?
O3 S1 O2 Li1 -44.0(4) . . . 3_565 ?
C1 S1 O2 Li1 71.9(4) . . . 3_565 ?
O1 S1 O3 Li1 -177.9(3) . . . . ?
O2 S1 O3 Li1 55.5(3) . . . . ?
C1 S1 O3 Li1 -60.5(3) . . . . ?
O2 Li1 O3 S1 -46.0(7) 3_565 . . . ?
O1W Li1 O3 S1 -164.48(19) 3_465 . . . ?
O1W Li1 O3 S1 108.4(3) . . . . ?
O4 Li1 O3 S1 19.3(3) . . . . ?
Li1 Li1 O3 S1 152.5(2) 3_465 . . . ?
O3 Li1 O4 C2 40.8(3) . . . . ?
O2 Li1 O4 C2 -175.4(3) 3_565 . . . ?
O1W Li1 O4 C2 -64.1(3) . . . . ?
Li1 Li1 O4 C2 -61.9(6) 3_465 . . . ?
O4W Li2 O5 C4 67.5(5) . . . . ?
O2W Li2 O5 C4 -172.2(3) . . . . ?
O3W Li2 O5 C4 -56.4(5) . . . . ?
O1 S1 C1 C6 -4.2(4) . . . . ?
O2 S1 C1 C6 116.7(3) . . . . ?
O3 S1 C1 C6 -125.1(3) . . . . ?
O1 S1 C1 C2 177.2(3) . . . . ?
O2 S1 C1 C2 -61.9(3) . . . . ?
O3 S1 C1 C2 56.3(3) . . . . ?
Li1 O4 C2 C1 -48.4(5) . . . . ?
Li1 O4 C2 C3 129.6(3) . . . . ?
C6 C1 C2 O4 179.3(3) . . . . ?
S1 C1 C2 O4 -2.1(5) . . . . ?
C6 C1 C2 C3 1.3(6) . . . . ?
S1 C1 C2 C3 179.8(3) . . . . ?
O4 C2 C3 C4 -178.6(3) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
Li2 O5 C4 C3 2.6(6) . . . . ?
Li2 O5 C4 C5 -177.7(4) . . . . ?
C2 C3 C4 O5 179.5(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
O5 C4 C5 C6 -179.5(3) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
O5 C4 C5 C7 -0.4(5) . . . . ?
C3 C4 C5 C7 179.2(3) . . . . ?
C2 C1 C6 C5 -1.2(6) . . . . ?
S1 C1 C6 C5 -179.8(3) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C7 C5 C6 C1 -178.5(3) . . . . ?
C6 C5 C7 O7 0.1(6) . . . . ?
C4 C5 C7 O7 -178.9(3) . . . . ?
C6 C5 C7 O6 -179.7(3) . . . . ?
C4 C5 C7 O6 1.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O7W 0.85(3) 1.978(18) 2.774(3) 155(3) 4_565
O1W H1W2 O6 0.85(3) 1.988(16) 2.806(3) 160(3) 3_566
O2W H2W1 O5W 0.85(3) 1.842(12) 2.688(4) 174(4) 4_566
O2W H2W2 O6W 0.85(3) 1.982(15) 2.774(4) 155(3) .
O3W H3W1 O7 0.85(3) 1.938(11) 2.789(4) 179(4) 3_566
O3W H3W2 O1 0.86(3) 1.953(12) 2.787(3) 165(3) 2_545
O4W H4W1 O5W 0.85(3) 1.887(13) 2.728(4) 169(4) .
O4W H4W2 O7 0.85(3) 1.960(14) 2.795(4) 169(5) 3_666
O4 H4O O6W 0.82 1.91 2.727(3) 176.2 4_565
O5 H5O O6 0.82 1.72 2.459(3) 148.8 .
O5W H5W1 O2 0.86(3) 1.878(12) 2.730(3) 173(3) 2_645
O5W H5W2 O3 0.85(3) 1.909(11) 2.756(3) 175(4) 2_545
O6W H6W1 O3W 0.85 2.26 2.943(4) 136.9 .
O6W H6W2 O7W 0.85 1.88 2.729(4) 178.9 .
O7W H7W2 O4W 0.85 2.94 3.296(4) 107.1 1_455
O7W H7W1 O7 0.85 1.86 2.707(3) 177.1 2_546

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1821341'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Li3 O16 S2, H10 Li O5, 3(H2 O)'
_chemical_formula_sum            'C14 H28 Li4 O24 S2'
_chemical_formula_weight         672.24

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   6.6823(13)
_cell_length_b                   22.875(5)
_cell_length_c                   17.016(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.25(3)
_cell_angle_gamma                90.00
_cell_volume                     2567.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    10505
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9279
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20167
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2928
_reflns_number_gt                1953
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0759P)²+6.7865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2928
_refine_ls_number_parameters     232
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1830
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.1086(18) 0.6090(4) 0.1940(5) 0.068(3) Uani 1 1 d . . .
Li2 Li 0.5000 0.4338(5) 0.2500 0.059(3) Uani 1 2 d S . .
Li3 Li 0.0000 0.2726(7) 0.2500 0.063(3) Uani 1 2 d S . .
S1 S 0.23719(15) 0.35160(4) 0.53297(5) 0.0287(3) Uani 1 1 d . . .
O1W O 0.0000 0.67674(16) 0.2500 0.0341(9) Uani 1 2 d SD . .
H1W1 H -0.093(3) 0.6984(6) 0.225(2) 0.051 Uiso 1 1 d D . .
O1 O 0.4460(4) 0.33564(13) 0.5616(2) 0.0454(8) Uani 1 1 d . . .
O2W O 0.5000 0.35070(18) 0.2500 0.0490(11) Uani 1 2 d SD . .
H2W1 H 0.443(7) 0.3292(6) 0.281(2) 0.074 Uiso 1 1 d D . .
O2 O 0.1519(5) 0.32106(13) 0.46066(16) 0.0455(8) Uani 1 1 d . . .
O3 O 0.1084(4) 0.34457(12) 0.59368(16) 0.0370(7) Uani 1 1 d . . .
O3W O 0.1821(5) 0.24326(14) 0.16439(17) 0.0443(8) Uani 1 1 d D . .
H3W2 H 0.236(7) 0.2685(17) 0.137(2) 0.066 Uiso 1 1 d D . .
H3W1 H 0.094(6) 0.2240(19) 0.133(2) 0.066 Uiso 1 1 d D . .
O4 O 0.2662(4) 0.45312(12) 0.64411(14) 0.0329(6) Uani 1 1 d . . .
H4O H 0.2684 0.4823 0.6722 0.049 Uiso 1 1 calc R . .
O4W O 0.0000 0.3663(2) 0.2500 0.0741(16) Uani 1 2 d SD . .
H4W1 H 0.095(5) 0.3881(7) 0.239(5) 0.111 Uiso 1 1 d D . .
O5W O 0.2721(5) 0.27221(13) 0.33195(17) 0.0417(7) Uani 1 1 d D . .
H5W2 H 0.315(8) 0.2373(9) 0.340(2) 0.063 Uiso 1 1 d D . .
H5W1 H 0.263(8) 0.2882(17) 0.3767(14) 0.063 Uiso 1 1 d D . .
O5 O 0.2895(4) 0.56694(11) 0.60697(15) 0.0332(6) Uani 1 1 d . . .
H5O H 0.2865 0.6003 0.5892 0.050 Uiso 1 1 calc R . .
O6W O 0.5000 0.6481(2) 0.2500 0.0590(14) Uani 1 2 d SD . .
H6W1 H 0.540(9) 0.6270(7) 0.215(2) 0.089 Uiso 1 1 d D . .
O6 O 0.1896(4) 0.56988(12) 0.30316(15) 0.0372(7) Uani 1 1 d . . .
O7 O 0.2796(4) 0.48039(12) 0.27218(16) 0.0361(7) Uani 1 1 d . . .
O7W O 0.2800(5) 0.67893(15) 0.54737(18) 0.0458(8) Uani 1 1 d D . .
H7W2 H 0.370(5) 0.674(2) 0.518(2) 0.069 Uiso 1 1 d D . .
H7W1 H 0.164(3) 0.681(2) 0.518(2) 0.069 Uiso 1 1 d D . .
C1 C 0.2384(5) 0.42620(16) 0.5078(2) 0.0259(8) Uani 1 1 d . . .
C2 C 0.2558(5) 0.46955(16) 0.5667(2) 0.0252(7) Uani 1 1 d . . .
C3 C 0.2661(5) 0.52772(16) 0.5452(2) 0.0260(8) Uani 1 1 d . . .
C4 C 0.2551(5) 0.54282(16) 0.4665(2) 0.0274(8) Uani 1 1 d . . .
H4A H 0.2576 0.5821 0.4524 0.033 Uiso 1 1 calc R . .
C5 C 0.2322(5) 0.44178(16) 0.4281(2) 0.0270(8) Uani 1 1 d . . .
H6A H 0.2226 0.4128 0.3893 0.032 Uiso 1 1 calc R . .
C6 C 0.2401(5) 0.49950(16) 0.4066(2) 0.0266(8) Uani 1 1 d . . .
C7 C 0.2355(6) 0.51829(17) 0.3217(2) 0.0283(8) Uani 1 1 d . . .


_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 O3 2.010(8) 6_565 ?
Li1 O1W 2.015(8) . ?
Li1 O4 2.033(8) 6_565 ?
Li1 O6 2.054(9) . ?
Li1 O6 2.192(12) 2 ?
Li1 Li1 2.575(15) 2 ?
Li2 O2W 1.900(13) . ?
Li2 O7 1.905(7) 2_655 ?
Li2 O7 1.905(7) . ?
Li2 O5 2.608(3) 6_565 ?
Li2 O5 2.608(3) 5_666 ?
Li3 O5W 2.106(3) 2 ?
Li3 O5W 2.106(3) . ?
Li3 O4W 2.143(16) . ?
Li3 O3W 2.150(6) . ?
Li3 O3W 2.150(6) 2 ?
S1 O1 1.449(3) . ?
S1 O2 1.450(3) . ?
S1 O3 1.456(3) . ?
S1 C1 1.760(4) . ?
O1W Li1 2.015(8) 2 ?
O1W H1W1 0.85(4) . ?
O2W H2W1 0.85(4) . ?
O3 Li1 2.010(8) 6_566 ?
O3W H3W2 0.85(4) . ?
O3W H3W1 0.85(4) . ?
O4 C2 1.361(4) . ?
O4 Li1 2.033(9) 6_566 ?
O4 H4O 0.8200 . ?
O4W H4W1 0.85(5) . ?
O5W H5W2 0.85(4) . ?
O5W H5W1 0.86(4) . ?
O5 C3 1.372(4) . ?
O5 Li2 2.608(3) 5_666 ?
O5 H5O 0.8200 . ?
O6W H6W1 0.85(4) . ?
O6 C7 1.247(5) . ?
O6 Li1 2.192(12) 2 ?
O7 C7 1.276(4) . ?
O7W H7W2 0.85(4) . ?
O7W H7W1 0.85(4) . ?
C1 C5 1.395(5) . ?
C1 C2 1.402(5) . ?
C2 C3 1.385(5) . ?
C3 C4 1.374(5) . ?
C4 C6 1.413(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(5) . ?
C5 H6A 0.9300 . ?
C6 C7 1.503(5) . ?

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
O3 Li1 O1W 92.5(3) 6_565 . ?
O3 Li1 O4 86.8(3) 6_565 6_565 ?
O1W Li1 O4 170.1(7) . 6_565 ?
O3 Li1 O6 164.2(7) 6_565 . ?
O1W Li1 O6 88.3(3) . . ?
O4 Li1 O6 89.7(4) 6_565 . ?
O3 Li1 O6 111.0(5) 6_565 2 ?
O1W Li1 O6 84.6(4) . 2 ?
O4 Li1 O6 104.9(4) 6_565 2 ?
O6 Li1 O6 84.9(3) . 2 ?
O3 Li1 Li1 134.8(6) 6_565 2 ?
O1W Li1 Li1 50.3(3) . 2 ?
O4 Li1 Li1 134.5(3) 6_565 2 ?
O6 Li1 Li1 55.2(3) . 2 ?
O6 Li1 Li1 50.3(4) 2 2 ?
O2W Li2 O7 124.1(3) . 2_655 ?
O2W Li2 O7 124.1(3) . . ?
O7 Li2 O7 111.9(6) 2_655 . ?
O2W Li2 O5 89.6(3) . 6_565 ?
O7 Li2 O5 97.9(2) 2_655 6_565 ?
O7 Li2 O5 82.53(16) . 6_565 ?
O2W Li2 O5 89.6(3) . 5_666 ?
O7 Li2 O5 82.53(16) 2_655 5_666 ?
O7 Li2 O5 97.9(2) . 5_666 ?
O5 Li2 O5 179.3(5) 6_565 5_666 ?
O5W Li3 O5W 179.5(9) 2 . ?
O5W Li3 O4W 90.3(4) 2 . ?
O5W Li3 O4W 90.3(4) . . ?
O5W Li3 O3W 94.15(18) 2 . ?
O5W Li3 O3W 85.69(17) . . ?
O4W Li3 O3W 108.2(4) . . ?
O5W Li3 O3W 85.69(17) 2 2 ?
O5W Li3 O3W 94.15(18) . 2 ?
O4W Li3 O3W 108.2(4) . 2 ?
O3W Li3 O3W 143.6(8) . 2 ?
O1 S1 O2 112.9(2) . . ?
O1 S1 O3 112.40(18) . . ?
O2 S1 O3 110.65(18) . . ?
O1 S1 C1 106.51(18) . . ?
O2 S1 C1 106.08(18) . . ?
O3 S1 C1 107.85(17) . . ?
Li1 O1W Li1 79.4(5) . 2 ?
Li1 O1W H1W1 120(2) . . ?
Li1 O1W H1W1 113(2) 2 . ?
Li2 O2W H2W1 125.2(9) . . ?
S1 O3 Li1 128.6(3) . 6_566 ?
Li3 O3W H3W2 119(4) . . ?
Li3 O3W H3W1 101(3) . . ?
H3W2 O3W H3W1 108(4) . . ?
C2 O4 Li1 130.4(4) . 6_566 ?
C2 O4 H4O 109.5 . . ?
Li1 O4 H4O 106.7 6_566 . ?
Li3 O4W H4W1 125.7(9) . . ?
Li3 O5W H5W2 110(4) . . ?
Li3 O5W H5W1 114(3) . . ?
H5W2 O5W H5W1 108.7(17) . . ?
C3 O5 Li2 133.6(3) . 5_666 ?
C3 O5 H5O 109.5 . . ?
Li2 O5 H5O 109.1 5_666 . ?
C7 O6 Li1 131.2(3) . . ?
C7 O6 Li1 124.6(3) . 2 ?
Li1 O6 Li1 74.6(4) . 2 ?
C7 O7 Li2 141.2(3) . . ?
H7W2 O7W H7W1 109.1(17) . . ?
C5 C1 C2 120.0(3) . . ?
C5 C1 S1 118.9(3) . . ?
C2 C1 S1 121.0(3) . . ?
O4 C2 C3 121.6(3) . . ?
O4 C2 C1 118.8(3) . . ?
C3 C2 C1 119.5(3) . . ?
O5 C3 C4 124.4(3) . . ?
O5 C3 C2 115.5(3) . . ?
C4 C3 C2 120.1(3) . . ?
C3 C4 C6 120.9(3) . . ?
C3 C4 H4A 119.6 . . ?
C6 C4 H4A 119.6 . . ?
C6 C5 C1 120.6(3) . . ?
C6 C5 H6A 119.7 . . ?
C1 C5 H6A 119.7 . . ?
C5 C6 C4 118.9(3) . . ?
C5 C6 C7 122.4(3) . . ?
C4 C6 C7 118.7(3) . . ?
O6 C7 O7 123.3(3) . . ?
O6 C7 C6 118.7(3) . . ?
O7 C7 C6 118.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Li1 O1W Li1 151.7(8) 6_565 . . 2 ?
O6 Li1 O1W Li1 -44.1(2) . . . 2 ?
O6 Li1 O1W Li1 40.9(3) 2 . . 2 ?
O1 S1 O3 Li1 69.0(5) . . . 6_566 ?
O2 S1 O3 Li1 -163.8(5) . . . 6_566 ?
C1 S1 O3 Li1 -48.2(5) . . . 6_566 ?
O3 Li1 O6 C7 -103.3(17) 6_565 . . . ?
O1W Li1 O6 C7 163.6(4) . . . . ?
O4 Li1 O6 C7 -26.2(7) 6_565 . . . ?
O6 Li1 O6 C7 78.8(5) 2 . . . ?
Li1 Li1 O6 C7 122.8(4) 2 . . . ?
O3 Li1 O6 Li1 133.8(15) 6_565 . . 2 ?
O1W Li1 O6 Li1 40.7(3) . . . 2 ?
O4 Li1 O6 Li1 -149.0(5) 6_565 . . 2 ?
O6 Li1 O6 Li1 -44.0(4) 2 . . 2 ?
O2W Li2 O7 C7 117.9(5) . . . . ?
O7 Li2 O7 C7 -62.1(5) 2_655 . . . ?
O5 Li2 O7 C7 -157.6(4) 6_565 . . . ?
O5 Li2 O7 C7 23.0(7) 5_666 . . . ?
O1 S1 C1 C5 98.9(3) . . . . ?
O2 S1 C1 C5 -21.6(4) . . . . ?
O3 S1 C1 C5 -140.2(3) . . . . ?
O1 S1 C1 C2 -77.9(3) . . . . ?
O2 S1 C1 C2 161.6(3) . . . . ?
O3 S1 C1 C2 43.0(3) . . . . ?
Li1 O4 C2 C3 139.5(5) 6_566 . . . ?
Li1 O4 C2 C1 -41.8(6) 6_566 . . . ?
C5 C1 C2 O4 -178.5(3) . . . . ?
S1 C1 C2 O4 -1.8(5) . . . . ?
C5 C1 C2 C3 0.1(5) . . . . ?
S1 C1 C2 C3 176.9(3) . . . . ?
Li2 O5 C3 C4 -140.1(3) 5_666 . . . ?
Li2 O5 C3 C2 39.3(5) 5_666 . . . ?
O4 C2 C3 O5 0.7(5) . . . . ?
C1 C2 C3 O5 -178.0(3) . . . . ?
O4 C2 C3 C4 -180.0(3) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
O5 C3 C4 C6 177.1(3) . . . . ?
C2 C3 C4 C6 -2.2(6) . . . . ?
C2 C1 C5 C6 -0.9(6) . . . . ?
S1 C1 C5 C6 -177.7(3) . . . . ?
C1 C5 C6 C4 0.1(5) . . . . ?
C1 C5 C6 C7 179.5(3) . . . . ?
C3 C4 C6 C5 1.4(5) . . . . ?
C3 C4 C6 C7 -178.0(3) . . . . ?
Li1 O6 C7 O7 14.5(7) . . . . ?
Li1 O6 C7 O7 114.6(4) 2 . . . ?
Li1 O6 C7 C6 -165.6(5) . . . . ?
Li1 O6 C7 C6 -65.5(5) 2 . . . ?
Li2 O7 C7 O6 114.7(6) . . . . ?
Li2 O7 C7 C6 -65.2(7) . . . . ?
C5 C6 C7 O6 161.2(4) . . . . ?
C4 C6 C7 O6 -19.4(5) . . . . ?
C5 C6 C7 O7 -18.9(5) . . . . ?
C4 C6 C7 O7 160.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O3W 0.85(4) 1.970(7) 2.820(4) 175.9(14) 3_455
O2W H2W1 O5W 0.85(4) 2.020(14) 2.858(4) 168(5) .
O3W H3W2 O7W 0.85(4) 2.005(19) 2.825(4) 161(4) 6_565
O3W H3W1 O1 0.85(4) 1.980(17) 2.814(4) 165(5) 8_455
O4 H4O O7 0.82 1.89 2.647(4) 152.3 6_566
O4 H4O O5 0.82 2.25 2.690(4) 114.2 .
O4W H4W1 O7 0.85(5) 2.47(3) 3.196(5) 144(4) .
O5W H5W2 O3 0.85(4) 2.20(2) 3.009(4) 158(4) 7_556
O5W H5W2 O1W 0.85(4) 2.53(3) 3.117(4) 127(4) 3_545
O5W H5W1 O2 0.86(4) 1.869(19) 2.693(4) 161(5) .
O5 H5O O7W 0.82 1.93 2.752(4) 179.9 .
O6W H6W1 O6 0.85(4) 2.29(4) 2.988(4) 140(5) 2_655
O7W H7W2 O1 0.85(4) 1.981(13) 2.827(4) 173(4) 5_666
O7W H7W1 O2 0.85(4) 2.20(3) 2.868(5) 136(4) 5_566

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.111
####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1821342'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H10 Li2 O10 S, H2 O'
_chemical_formula_sum            'C7 H12 Li2 O11 S'
_chemical_formula_weight         318.11

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6540(15)
_cell_length_b                   7.9908(16)
_cell_length_c                   11.596(2)
_cell_angle_alpha                100.74(3)
_cell_angle_beta                 92.23(3)
_cell_angle_gamma                117.66(3)
_cell_volume                     610.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3331
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9355
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4845
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2145
_reflns_number_gt                2045
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0302P)²+3.6507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2145
_refine_ls_number_parameters     215
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1858
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 1.0369(16) 0.4020(16) 0.8450(9) 0.040(3) Uani 1 1 d . . .
Li2 Li 1.0221(16) -0.0254(14) 0.1994(9) 0.035(2) Uani 1 1 d . . .
S1 S 1.2311(2) 0.4116(2) 0.20252(13) 0.0309(4) Uani 1 1 d . . .
O1 O 1.0472(6) 0.4064(6) 0.1558(4) 0.0375(11) Uani 1 1 d . . .
O1W O 1.3193(7) 0.5644(7) 0.9184(4) 0.0446(12) Uani 1 1 d D . .
H1W2 H 1.344(11) 0.571(11) 0.9919(15) 0.067 Uiso 1 1 d D . .
H1W1 H 1.380(10) 0.512(10) 0.879(4) 0.067 Uiso 1 1 d D . .
O2 O 1.4078(7) 0.5690(6) 0.1747(4) 0.0422(12) Uani 1 1 d . . .
O2W O 0.8796(6) 0.1951(6) 0.9232(4) 0.0348(10) Uani 1 1 d D . .
H2W2 H 0.7533(19) 0.129(9) 0.910(5) 0.052 Uiso 1 1 d D . .
H2W1 H 0.918(8) 0.233(9) 0.9976(14) 0.052 Uiso 1 1 d D . .
O3 O 1.2241(6) 0.2246(6) 0.1626(4) 0.0332(10) Uani 1 1 d . . .
O3W O 0.7739(7) -0.1227(7) 0.0941(4) 0.0452(12) Uani 1 1 d D . .
H3W1 H 0.767(11) -0.151(11) 0.0192(12) 0.068 Uiso 1 1 d D . .
H3W2 H 0.705(10) -0.066(10) 0.113(5) 0.068 Uiso 1 1 d D . .
O4 O 0.9612(6) 0.1441(6) 0.3367(3) 0.0314(10) Uani 1 1 d . . .
H4O H 0.8866 0.0757 0.3773 0.047 Uiso 1 1 calc R . .
O4W O 0.5251(7) 0.0482(7) 0.1425(4) 0.0463(12) Uani 1 1 d D . .
H4W2 H 0.521(12) 0.068(9) 0.2167(16) 0.069 Uiso 1 1 d D . .
H4W1 H 0.554(12) 0.152(6) 0.119(5) 0.069 Uiso 1 1 d D . .
O5 O 0.8243(6) 0.0503(6) 0.5211(3) 0.0331(10) Uani 1 1 d . . .
O6 O 0.9930(6) 0.2222(6) 0.6995(3) 0.0349(10) Uani 1 1 d . . .
O7 O 1.5189(6) 0.8455(6) 0.6232(4) 0.0427(12) Uani 1 1 d . . .
H7O H 1.6114 0.9049 0.5883 0.064 Uiso 1 1 calc R . .
C1 C 1.2433(8) 0.4577(8) 0.3581(5) 0.0249(12) Uani 1 1 d . . .
C2 C 1.1018(8) 0.3149(8) 0.4082(5) 0.0255(12) Uani 1 1 d . . .
C3 C 1.1101(8) 0.3515(8) 0.5320(5) 0.0238(12) Uani 1 1 d . . .
C4 C 1.2522(8) 0.5290(8) 0.6005(5) 0.0281(13) Uani 1 1 d . . .
H4A H 1.2581 0.5526 0.6825 0.034 Uiso 1 1 calc R . .
C5 C 1.3867(8) 0.6731(8) 0.5498(5) 0.0267(13) Uani 1 1 d . . .
C6 C 1.3822(8) 0.6344(8) 0.4272(5) 0.0269(13) Uani 1 1 d . . .
H6A H 1.4732 0.7284 0.3921 0.032 Uiso 1 1 calc R . .
C7 C 0.9662(9) 0.1984(8) 0.5887(5) 0.0272(12) Uani 1 1 d . . .


_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 O6 1.905(12) . ?
Li1 O1 1.917(12) 2_766 ?
Li1 O2W 1.950(11) . ?
Li1 O1W 1.980(12) . ?
Li1 Li2 2.769(16) 2_756 ?
Li1 H1W1 2.34(6) . ?
Li2 O3W 1.949(12) . ?
Li2 O3 2.016(11) . ?
Li2 O6 2.095(11) 2_756 ?
Li2 O4 2.105(10) . ?
Li2 O2W 2.176(10) 2_756 ?
Li2 Li1 2.769(16) 2_756 ?
S1 O3 1.455(4) . ?
S1 O2 1.456(4) . ?
S1 O1 1.468(4) . ?
S1 C1 1.762(6) . ?
O1 Li1 1.917(12) 2_766 ?
O1W H1W2 0.85(6) . ?
O1W H1W1 0.85(6) . ?
O2W Li2 2.176(10) 2_756 ?
O2W H2W2 0.85(6) . ?
O2W H2W1 0.85(6) . ?
O3W H3W1 0.85(6) . ?
O3W H3W2 0.85(6) . ?
O4 C2 1.361(7) . ?
O4 H4O 0.8200 . ?
O4W H4W2 0.85(6) . ?
O4W H4W1 0.85(6) . ?
O5 C7 1.261(7) . ?
O6 C7 1.258(7) . ?
O6 Li2 2.095(11) 2_756 ?
O7 C5 1.359(7) . ?
O7 H7O 0.8200 . ?
C1 C6 1.373(8) . ?
C1 C2 1.401(7) . ?
C2 C3 1.404(7) . ?
C3 C4 1.380(8) . ?
C3 C7 1.499(7) . ?
C4 C5 1.389(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.393(8) . ?
C6 H6A 0.9300 . ?

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
O6 Li1 O1 118.1(6) . 2_766 ?
O6 Li1 O2W 92.4(5) . . ?
O1 Li1 O2W 116.1(6) 2_766 . ?
O6 Li1 O1W 115.0(6) . . ?
O1 Li1 O1W 101.9(5) 2_766 . ?
O2W Li1 O1W 114.2(6) . . ?
O6 Li1 Li2 49.1(4) . 2_756 ?
O1 Li1 Li2 153.7(6) 2_766 2_756 ?
O2W Li1 Li2 51.4(4) . 2_756 ?
O1W Li1 Li2 104.4(5) . 2_756 ?
O6 Li1 H1W1 94.8(11) . . ?
O1 Li1 H1W1 117.1(16) 2_766 . ?
O2W Li1 H1W1 114.0(17) . . ?
O1W Li1 H1W1 20.6(11) . . ?
Li2 Li1 H1W1 88.5(15) 2_756 . ?
O3W Li2 O3 108.0(5) . . ?
O3W Li2 O6 111.9(5) . 2_756 ?
O3 Li2 O6 139.6(6) . 2_756 ?
O3W Li2 O4 96.3(5) . . ?
O3 Li2 O4 87.6(4) . . ?
O6 Li2 O4 93.6(4) 2_756 . ?
O3W Li2 O2W 92.0(4) . 2_756 ?
O3 Li2 O2W 91.9(4) . 2_756 ?
O6 Li2 O2W 81.2(4) 2_756 2_756 ?
O4 Li2 O2W 171.4(6) . 2_756 ?
O3W Li2 Li1 88.0(5) . 2_756 ?
O3 Li2 Li1 134.8(5) . 2_756 ?
O6 Li2 Li1 43.4(3) 2_756 2_756 ?
O4 Li2 Li1 133.5(5) . 2_756 ?
O2W Li2 Li1 44.5(3) 2_756 2_756 ?
O3 S1 O2 111.9(3) . . ?
O3 S1 O1 111.2(3) . . ?
O2 S1 O1 111.9(3) . . ?
O3 S1 C1 107.6(2) . . ?
O2 S1 C1 107.5(3) . . ?
O1 S1 C1 106.4(3) . . ?
S1 O1 Li1 134.6(4) . 2_766 ?
Li1 O1W H1W2 116(5) . . ?
Li1 O1W H1W1 104(5) . . ?
H1W2 O1W H1W1 109(7) . . ?
Li1 O2W Li2 84.1(5) . 2_756 ?
Li1 O2W H2W2 124(4) . . ?
Li2 O2W H2W2 104(4) 2_756 . ?
Li1 O2W H2W1 110(4) . . ?
Li2 O2W H2W1 124(5) 2_756 . ?
H2W2 O2W H2W1 110(6) . . ?
S1 O3 Li2 124.7(4) . . ?
Li2 O3W H3W1 122(5) . . ?
Li2 O3W H3W2 116(5) . . ?
H3W1 O3W H3W2 110(7) . . ?
C2 O4 Li2 124.4(4) . . ?
C2 O4 H4O 109.5 . . ?
Li2 O4 H4O 110.5 . . ?
H4W2 O4W H4W1 110(6) . . ?
C7 O6 Li1 142.9(5) . . ?
C7 O6 Li2 129.5(5) . 2_756 ?
Li1 O6 Li2 87.5(5) . 2_756 ?
C5 O7 H7O 109.5 . . ?
C6 C1 C2 121.2(5) . . ?
C6 C1 S1 120.1(4) . . ?
C2 C1 S1 118.5(4) . . ?
O4 C2 C1 119.7(5) . . ?
O4 C2 C3 121.5(5) . . ?
C1 C2 C3 118.7(5) . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 C7 120.7(5) . . ?
C2 C3 C7 120.0(5) . . ?
C3 C4 C5 121.6(5) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
O7 C5 C4 118.0(5) . . ?
O7 C5 C6 123.0(5) . . ?
C4 C5 C6 119.0(5) . . ?
C1 C6 C5 120.0(5) . . ?
C1 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
O6 C7 O5 123.5(5) . . ?
O6 C7 C3 119.2(5) . . ?
O5 C7 C3 117.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 O1 Li1 -171.6(5) . . . 2_766 ?
O2 S1 O1 Li1 -45.6(6) . . . 2_766 ?
C1 S1 O1 Li1 71.6(6) . . . 2_766 ?
O6 Li1 O2W Li2 29.4(5) . . . 2_756 ?
O1 Li1 O2W Li2 152.4(6) 2_766 . . 2_756 ?
O1W Li1 O2W Li2 -89.5(6) . . . 2_756 ?
O2 S1 O3 Li2 172.8(5) . . . . ?
O1 S1 O3 Li2 -61.2(5) . . . . ?
C1 S1 O3 Li2 54.9(5) . . . . ?
O3W Li2 O3 S1 78.2(6) . . . . ?
O6 Li2 O3 S1 -110.4(7) 2_756 . . . ?
O4 Li2 O3 S1 -17.6(6) . . . . ?
O2W Li2 O3 S1 171.0(3) 2_756 . . . ?
Li1 Li2 O3 S1 -176.0(6) 2_756 . . . ?
O3W Li2 O4 C2 -146.7(4) . . . . ?
O3 Li2 O4 C2 -38.8(6) . . . . ?
O6 Li2 O4 C2 100.8(5) 2_756 . . . ?
Li1 Li2 O4 C2 120.1(7) 2_756 . . . ?
O1 Li1 O6 C7 23.0(12) 2_766 . . . ?
O2W Li1 O6 C7 144.4(7) . . . . ?
O1W Li1 O6 C7 -97.4(9) . . . . ?
Li2 Li1 O6 C7 174.9(9) 2_756 . . . ?
O1 Li1 O6 Li2 -151.9(6) 2_766 . . 2_756 ?
O2W Li1 O6 Li2 -30.5(5) . . . 2_756 ?
O1W Li1 O6 Li2 87.7(6) . . . 2_756 ?
O3 S1 C1 C6 131.8(5) . . . . ?
O2 S1 C1 C6 11.1(5) . . . . ?
O1 S1 C1 C6 -109.0(5) . . . . ?
O3 S1 C1 C2 -51.9(5) . . . . ?
O2 S1 C1 C2 -172.5(4) . . . . ?
O1 S1 C1 C2 67.4(5) . . . . ?
Li2 O4 C2 C1 47.9(7) . . . . ?
Li2 O4 C2 C3 -131.5(6) . . . . ?
C6 C1 C2 O4 177.4(5) . . . . ?
S1 C1 C2 O4 1.1(7) . . . . ?
C6 C1 C2 C3 -3.2(8) . . . . ?
S1 C1 C2 C3 -179.5(4) . . . . ?
O4 C2 C3 C4 -178.3(5) . . . . ?
C1 C2 C3 C4 2.3(8) . . . . ?
O4 C2 C3 C7 2.0(8) . . . . ?
C1 C2 C3 C7 -177.4(5) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C7 C3 C4 C5 -179.8(5) . . . . ?
C3 C4 C5 O7 178.5(5) . . . . ?
C3 C4 C5 C6 -2.4(9) . . . . ?
C2 C1 C6 C5 1.3(9) . . . . ?
S1 C1 C6 C5 177.6(4) . . . . ?
O7 C5 C6 C1 -179.4(5) . . . . ?
C4 C5 C6 C1 1.5(8) . . . . ?
Li1 O6 C7 O5 -128.9(8) . . . . ?
Li2 O6 C7 O5 44.5(9) 2_756 . . . ?
Li1 O6 C7 C3 51.8(10) . . . . ?
Li2 O6 C7 C3 -134.8(6) 2_756 . . . ?
C4 C3 C7 O6 -9.8(8) . . . . ?
C2 C3 C7 O6 169.9(5) . . . . ?
C4 C3 C7 O5 170.9(5) . . . . ?
C2 C3 C7 O5 -9.4(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4O O5 0.82 1.77 2.504(5) 147.4 .
O7 H7O O5 0.82 1.81 2.633(5) 175.8 1_665
O3W H3W1 O3 0.85(6) 2.092(13) 2.939(6) 174(6) 2_755
O2W H2W2 O4W 0.85(6) 1.921(15) 2.762(7) 170(6) 2_656
O4W H4W2 O7 0.85(6) 1.94(2) 2.774(6) 165(7) 2_766
O2W H2W1 O1 0.85(6) 1.98(2) 2.792(6) 161(6) 1_556
O3W H3W2 O4W 0.85(6) 1.984(14) 2.832(7) 175(7) .
O4W H4W1 O1W 0.85(6) 2.15(2) 2.993(7) 169(8) 2_766
O1W H1W2 O2 0.85(6) 2.163(14) 3.012(6) 175(6) 1_556
O1W H1W1 O2 0.85(6) 2.09(2) 2.912(7) 164(6) 2_866

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.144
####################################################################### 
# 
# 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_complex8
_database_code_depnum_ccdc_archive 'CCDC 1821347'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C7 H13 Li3 O12 S), H2 O'
_chemical_formula_sum            'C14 H28 Li6 O25 S2'
_chemical_formula_weight         702.12

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7398(13)
_cell_length_b                   8.9279(18)
_cell_length_c                   11.803(2)
_cell_angle_alpha                94.93(3)
_cell_angle_beta                 96.12(3)
_cell_angle_gamma                106.26(3)
_cell_volume                     672.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5270
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             362
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9327
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5315
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2366
_reflns_number_gt                2289
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0926P)²+0.6912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2366
_refine_ls_number_parameters     238
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1587
_refine_ls_wR_factor_gt          0.1483
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.3243(9) 0.8842(6) 0.0280(5) 0.0384(13) Uani 1 1 d . . .
Li2 Li 0.1177(8) 0.6855(6) 0.7815(4) 0.0285(10) Uani 1 1 d . . .
Li3 Li 0.4762(9) 1.3967(6) 0.5867(6) 0.0470(15) Uani 1 1 d . . .
S1 S 0.03603(10) 0.68071(7) 0.16516(5) 0.0224(3) Uani 1 1 d . . .
O1 O -0.1393(4) 0.7146(3) 0.1004(2) 0.0436(6) Uani 1 1 d . . .
O1W O 0.3569(3) 1.0551(3) -0.08272(18) 0.0319(5) Uani 1 1 d D . .
H1W1 H 0.297(5) 1.127(3) -0.071(3) 0.048 Uiso 1 1 d D . .
H1W2 H 0.327(6) 1.019(4) -0.1541(12) 0.048 Uiso 1 1 d D . .
O2 O -0.0299(5) 0.5362(2) 0.21498(19) 0.0466(7) Uani 1 1 d . . .
O2W O -0.0581(6) 0.7605(4) 0.8738(3) 0.0806(12) Uani 1 1 d D . .
H2W1 H -0.081(10) 0.730(7) 0.939(3) 0.121 Uiso 1 1 d D . .
H2W2 H -0.120(9) 0.830(6) 0.861(5) 0.121 Uiso 1 1 d D . .
O3W O 0.3980(3) 0.7432(3) 0.8685(2) 0.0392(6) Uani 1 1 d D . .
H3W1 H 0.497(4) 0.811(3) 0.846(4) 0.059 Uiso 1 1 d D . .
H3W2 H 0.437(5) 0.665(3) 0.885(4) 0.059 Uiso 1 1 d D . .
O3 O 0.2007(3) 0.6819(2) 0.09476(18) 0.0327(5) Uani 1 1 d . . .
O4 O 0.2626(3) 1.0224(2) 0.15852(16) 0.0252(5) Uani 1 1 d . . .
O4W O 0.2832(3) 1.5004(3) 0.4995(3) 0.0415(6) Uani 1 1 d D . .
H4W1 H 0.238(5) 1.567(3) 0.535(3) 0.062 Uiso 1 1 d D . .
H4W2 H 0.185(4) 1.427(3) 0.461(3) 0.062 Uiso 1 1 d D . .
O5 O 0.3542(3) 1.1709(2) 0.55973(17) 0.0268(5) Uani 1 1 d . . .
H5O H 0.3333 1.1314 0.6192 0.040 Uiso 1 1 calc R . .
O5W O 0.5133(7) 1.4510(6) 0.7472(4) 0.131(2) Uani 1 1 d . . .
H5W1 H 0.6032 1.4035 0.7650 0.196 Uiso 1 1 d R . .
H5W2 H 0.4749 1.4820 0.8091 0.196 Uiso 1 1 d R . .
O6 O 0.2363(3) 0.9612(2) 0.68720(17) 0.0303(5) Uani 1 1 d . . .
O6W O 0.5000 0.5000 1.0000 0.177(5) Uani 1 2 d S . .
H6W1 H 0.3803 0.4392 0.9719 0.265 Uiso 0.50 1 d PR . .
H6W2 H 0.5914 0.4591 0.9783 0.265 Uiso 0.50 1 d PR . .
O7 O 0.1015(3) 0.7093(2) 0.61635(17) 0.0289(5) Uani 1 1 d . . .
C1 C 0.1370(4) 0.8283(3) 0.2814(2) 0.0199(6) Uani 1 1 d . . .
C2 C 0.2379(4) 0.9853(3) 0.2614(2) 0.0204(6) Uani 1 1 d . . .
C3 C 0.3071(4) 1.0968(3) 0.3596(2) 0.0225(6) Uani 1 1 d . . .
H3A H 0.3710 1.2011 0.3506 0.027 Uiso 1 1 calc R . .
C4 C 0.2835(4) 1.0570(3) 0.4679(2) 0.0200(6) Uani 1 1 d . . .
C5 C 0.1889(4) 0.8999(3) 0.4871(2) 0.0206(6) Uani 1 1 d . . .
C6 C 0.1154(4) 0.7901(3) 0.3901(2) 0.0201(6) Uani 1 1 d . . .
H6A H 0.0489 0.6865 0.3995 0.024 Uiso 1 1 calc R . .
C7 C 0.1735(4) 0.8544(3) 0.6028(2) 0.0219(6) Uani 1 1 d . . .


_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 O3 2.029(6) . ?
Li1 O4 2.041(6) . ?
Li1 O1W 2.074(6) . ?
Li1 O1W 2.078(6) 2_675 ?
Li1 O3W 2.349(6) 1_554 ?
Li1 Li1 2.855(10) 2_675 ?
Li1 S1 2.982(5) . ?
Li1 Li2 3.227(8) 1_554 ?
Li2 O2W 1.906(6) . ?
Li2 O2 1.906(5) 2_566 ?
Li2 O3W 1.960(6) . ?
Li2 O7 1.974(5) . ?
Li2 C7 2.696(6) . ?
Li2 Li1 3.227(8) 1_556 ?
Li3 O5W 1.887(9) . ?
Li3 O5 1.935(6) . ?
Li3 O4W 2.040(7) . ?
Li3 O4W 2.047(7) 2_686 ?
Li3 Li3 2.855(13) 2_686 ?
Li3 H5W1 2.1747 . ?
S1 O2 1.440(2) . ?
S1 O3 1.454(2) . ?
S1 O1 1.456(2) . ?
S1 C1 1.752(3) . ?
O1W Li1 2.078(6) 2_675 ?
O1W H1W1 0.86(3) . ?
O1W H1W2 0.86(3) . ?
O2 Li2 1.906(5) 2_566 ?
O2W H2W1 0.85(4) . ?
O2W H2W2 0.85(4) . ?
O3W Li1 2.349(6) 1_556 ?
O3W H3W1 0.85(4) . ?
O3W H3W2 0.85(4) . ?
O4 C2 1.301(3) . ?
O4W Li3 2.047(7) 2_686 ?
O4W H4W1 0.85(4) . ?
O4W H4W2 0.85(4) . ?
O5 C4 1.366(3) . ?
O5 H5O 0.8200 . ?
O5W H5W1 0.8500 . ?
O5W H5W2 0.8500 . ?
O6 C7 1.266(3) . ?
O6W H6W1 0.8500 . ?
O6W H6W2 0.8500 . ?
O7 C7 1.281(3) . ?
C1 C6 1.368(4) . ?
C1 C2 1.428(4) . ?
C2 C3 1.407(4) . ?
C3 C4 1.370(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.418(4) . ?
C5 C6 1.390(4) . ?
C5 C7 1.463(4) . ?
C6 H6A 0.9300 . ?

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
O3 Li1 O4 93.7(2) . . ?
O3 Li1 O1W 159.5(3) . . ?
O4 Li1 O1W 93.8(2) . . ?
O3 Li1 O1W 105.2(3) . 2_675 ?
O4 Li1 O1W 95.1(3) . 2_675 ?
O1W Li1 O1W 93.1(2) . 2_675 ?
O3 Li1 O3W 91.0(2) . 1_554 ?
O4 Li1 O3W 175.1(3) . 1_554 ?
O1W Li1 O3W 81.3(2) . 1_554 ?
O1W Li1 O3W 85.2(2) 2_675 1_554 ?
O3 Li1 Li1 150.6(4) . 2_675 ?
O4 Li1 Li1 96.4(3) . 2_675 ?
O1W Li1 Li1 46.61(17) . 2_675 ?
O1W Li1 Li1 46.50(18) 2_675 2_675 ?
O3W Li1 Li1 80.2(2) 1_554 2_675 ?
O3 Li1 S1 25.79(10) . . ?
O4 Li1 S1 71.03(16) . . ?
O1W Li1 S1 145.5(3) . . ?
O1W Li1 S1 118.3(2) 2_675 . ?
O3W Li1 S1 113.1(2) 1_554 . ?
Li1 Li1 S1 160.7(3) 2_675 . ?
O3 Li1 Li2 85.8(2) . 1_554 ?
O4 Li1 Li2 141.8(3) . 1_554 ?
O1W Li1 Li2 76.6(2) . 1_554 ?
O1W Li1 Li2 122.0(2) 2_675 1_554 ?
O3W Li1 Li2 37.10(14) 1_554 1_554 ?
Li1 Li1 Li2 102.6(3) 2_675 1_554 ?
S1 Li1 Li2 96.11(18) . 1_554 ?
O2W Li2 O2 103.8(3) . 2_566 ?
O2W Li2 O3W 108.0(3) . . ?
O2 Li2 O3W 101.3(3) 2_566 . ?
O2W Li2 O7 120.4(3) . . ?
O2 Li2 O7 104.1(2) 2_566 . ?
O3W Li2 O7 116.4(3) . . ?
O2W Li2 C7 108.5(2) . . ?
O2 Li2 C7 130.5(2) 2_566 . ?
O3W Li2 C7 103.0(2) . . ?
O7 Li2 C7 26.52(11) . . ?
O2W Li2 Li1 61.8(2) . 1_556 ?
O2 Li2 Li1 113.8(2) 2_566 1_556 ?
O3W Li2 Li1 46.30(17) . 1_556 ?
O7 Li2 Li1 140.4(2) . 1_556 ?
C7 Li2 Li1 114.3(2) . 1_556 ?
O5W Li3 O5 106.2(4) . . ?
O5W Li3 O4W 113.4(3) . . ?
O5 Li3 O4W 108.9(3) . . ?
O5W Li3 O4W 117.3(3) . 2_686 ?
O5 Li3 O4W 119.0(3) . 2_686 ?
O4W Li3 O4W 91.4(3) . 2_686 ?
O5W Li3 Li3 127.8(4) . 2_686 ?
O5 Li3 Li3 125.3(4) . 2_686 ?
O4W Li3 Li3 45.77(19) . 2_686 ?
O4W Li3 Li3 45.58(19) 2_686 2_686 ?
O5W Li3 H5W1 22.8 . . ?
O5 Li3 H5W1 95.7 . . ?
O4W Li3 H5W1 136.1 . . ?
O4W Li3 H5W1 108.0 2_686 . ?
Li3 Li3 H5W1 137.5 2_686 . ?
O2 S1 O3 112.33(15) . . ?
O2 S1 O1 111.44(17) . . ?
O3 S1 O1 110.90(14) . . ?
O2 S1 C1 105.59(13) . . ?
O3 S1 C1 108.10(13) . . ?
O1 S1 C1 108.19(13) . . ?
O2 S1 Li1 149.53(16) . . ?
O1 S1 Li1 89.42(16) . . ?
C1 S1 Li1 87.43(14) . . ?
Li1 O1W Li1 86.9(2) . 2_675 ?
Li1 O1W H1W1 118(2) . . ?
Li1 O1W H1W1 117(2) 2_675 . ?
Li1 O1W H1W2 114(2) . . ?
Li1 O1W H1W2 112(3) 2_675 . ?
H1W1 O1W H1W2 107.7(16) . . ?
S1 O2 Li2 156.9(2) . 2_566 ?
Li2 O2W H2W1 122(4) . . ?
Li2 O2W H2W2 128(4) . . ?
H2W1 O2W H2W2 110(4) . . ?
Li2 O3W Li1 96.6(2) . 1_556 ?
Li2 O3W H3W1 119(3) . . ?
Li1 O3W H3W1 103(3) 1_556 . ?
Li2 O3W H3W2 113(3) . . ?
Li1 O3W H3W2 113(3) 1_556 . ?
H3W1 O3W H3W2 110.2(17) . . ?
S1 O3 Li1 116.8(2) . . ?
C2 O4 Li1 125.6(2) . . ?
Li3 O4W Li3 88.6(3) . 2_686 ?
Li3 O4W H4W1 120(3) . . ?
Li3 O4W H4W1 112(3) 2_686 . ?
Li3 O4W H4W2 107(3) . . ?
Li3 O4W H4W2 116(3) 2_686 . ?
H4W1 O4W H4W2 111.3(18) . . ?
C4 O5 Li3 137.8(3) . . ?
C4 O5 H5O 109.5 . . ?
Li3 O5 H5O 112.7 . . ?
Li3 O5W H5W1 98.0 . . ?
Li3 O5W H5W2 152.8 . . ?
H5W1 O5W H5W2 107.6 . . ?
H6W1 O6W H6W2 108.2 . . ?
C7 O7 Li2 110.0(2) . . ?
C6 C1 C2 121.3(2) . . ?
C6 C1 S1 118.8(2) . . ?
C2 C1 S1 119.9(2) . . ?
O4 C2 C3 122.3(2) . . ?
O4 C2 C1 121.9(2) . . ?
C3 C2 C1 115.8(2) . . ?
C4 C3 C2 122.2(2) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
O5 C4 C3 119.3(2) . . ?
O5 C4 C5 119.2(2) . . ?
C3 C4 C5 121.5(2) . . ?
C6 C5 C4 116.4(2) . . ?
C6 C5 C7 121.6(2) . . ?
C4 C5 C7 122.0(2) . . ?
C1 C6 C5 122.7(2) . . ?
C1 C6 H6A 118.7 . . ?
C5 C6 H6A 118.7 . . ?
O6 C7 O7 121.9(2) . . ?
O6 C7 C5 118.3(2) . . ?
O7 C7 C5 119.8(2) . . ?
O6 C7 Li2 78.40(19) . . ?
C5 C7 Li2 163.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Li1 S1 O2 7.8(4) . . . . ?
O4 Li1 S1 O2 -142.3(2) . . . . ?
O1W Li1 S1 O2 149.9(4) . . . . ?
O1W Li1 S1 O2 -56.8(4) 2_675 . . . ?
O3W Li1 S1 O2 40.5(4) 1_554 . . . ?
Li1 Li1 S1 O2 -90.9(10) 2_675 . . . ?
Li2 Li1 S1 O2 74.8(3) 1_554 . . . ?
O4 Li1 S1 O3 -150.1(3) . . . . ?
O1W Li1 S1 O3 142.1(6) . . . . ?
O1W Li1 S1 O3 -64.6(3) 2_675 . . . ?
O3W Li1 S1 O3 32.7(2) 1_554 . . . ?
Li1 Li1 S1 O3 -98.7(11) 2_675 . . . ?
Li2 Li1 S1 O3 67.0(2) 1_554 . . . ?
O3 Li1 S1 O1 -126.9(2) . . . . ?
O4 Li1 S1 O1 83.00(18) . . . . ?
O1W Li1 S1 O1 15.2(5) . . . . ?
O1W Li1 S1 O1 168.5(3) 2_675 . . . ?
O3W Li1 S1 O1 -94.2(2) 1_554 . . . ?
Li1 Li1 S1 O1 134.4(10) 2_675 . . . ?
Li2 Li1 S1 O1 -59.98(18) 1_554 . . . ?
O3 Li1 S1 C1 124.8(2) . . . . ?
O4 Li1 S1 C1 -25.24(18) . . . . ?
O1W Li1 S1 C1 -93.0(5) . . . . ?
O1W Li1 S1 C1 60.2(3) 2_675 . . . ?
O3W Li1 S1 C1 157.5(2) 1_554 . . . ?
Li1 Li1 S1 C1 26.1(10) 2_675 . . . ?
Li2 Li1 S1 C1 -168.22(17) 1_554 . . . ?
O3 Li1 O1W Li1 -153.7(10) . . . 2_675 ?
O4 Li1 O1W Li1 95.3(3) . . . 2_675 ?
O1W Li1 O1W Li1 0.0 2_675 . . 2_675 ?
O3W Li1 O1W Li1 -84.7(2) 1_554 . . 2_675 ?
S1 Li1 O1W Li1 156.6(6) . . . 2_675 ?
Li2 Li1 O1W Li1 -122.2(2) 1_554 . . 2_675 ?
O3 S1 O2 Li2 -47.8(7) . . . 2_566 ?
O1 S1 O2 Li2 77.3(7) . . . 2_566 ?
C1 S1 O2 Li2 -165.4(6) . . . 2_566 ?
Li1 S1 O2 Li2 -52.9(8) . . . 2_566 ?
O2W Li2 O3W Li1 -3.4(3) . . . 1_556 ?
O2 Li2 O3W Li1 -112.2(2) 2_566 . . 1_556 ?
O7 Li2 O3W Li1 135.7(3) . . . 1_556 ?
C7 Li2 O3W Li1 111.3(2) . . . 1_556 ?
O2 S1 O3 Li1 -175.7(2) . . . . ?
O1 S1 O3 Li1 58.8(3) . . . . ?
C1 S1 O3 Li1 -59.6(2) . . . . ?
O4 Li1 O3 S1 28.2(3) . . . . ?
O1W Li1 O3 S1 -82.8(9) . . . . ?
O1W Li1 O3 S1 124.5(2) 2_675 . . . ?
O3W Li1 O3 S1 -150.20(17) 1_554 . . . ?
Li1 Li1 O3 S1 138.3(7) 2_675 . . . ?
Li2 Li1 O3 S1 -113.44(19) 1_554 . . . ?
O3 Li1 O4 C2 23.7(4) . . . . ?
O1W Li1 O4 C2 -175.5(2) . . . . ?
O1W Li1 O4 C2 -82.0(3) 2_675 . . . ?
Li1 Li1 O4 C2 -128.7(3) 2_675 . . . ?
S1 Li1 O4 C2 36.2(3) . . . . ?
Li2 Li1 O4 C2 111.5(4) 1_554 . . . ?
O5W Li3 O4W Li3 120.7(4) . . . 2_686 ?
O5 Li3 O4W Li3 -121.4(4) . . . 2_686 ?
O4W Li3 O4W Li3 0.0 2_686 . . 2_686 ?
O5W Li3 O5 C4 177.8(3) . . . . ?
O4W Li3 O5 C4 55.4(5) . . . . ?
O4W Li3 O5 C4 -47.2(5) 2_686 . . . ?
Li3 Li3 O5 C4 6.8(7) 2_686 . . . ?
O2W Li2 O7 C7 69.6(4) . . . . ?
O2 Li2 O7 C7 -174.8(2) 2_566 . . . ?
O3W Li2 O7 C7 -64.2(3) . . . . ?
Li1 Li2 O7 C7 -11.8(5) 1_556 . . . ?
O2 S1 C1 C6 -7.5(3) . . . . ?
O3 S1 C1 C6 -127.9(2) . . . . ?
O1 S1 C1 C6 111.9(2) . . . . ?
Li1 S1 C1 C6 -159.5(2) . . . . ?
O2 S1 C1 C2 173.1(2) . . . . ?
O3 S1 C1 C2 52.7(2) . . . . ?
O1 S1 C1 C2 -67.5(2) . . . . ?
Li1 S1 C1 C2 21.0(2) . . . . ?
Li1 O4 C2 C3 144.3(3) . . . . ?
Li1 O4 C2 C1 -36.2(4) . . . . ?
C6 C1 C2 O4 178.8(2) . . . . ?
S1 C1 C2 O4 -1.8(4) . . . . ?
C6 C1 C2 C3 -1.7(4) . . . . ?
S1 C1 C2 C3 177.75(19) . . . . ?
O4 C2 C3 C4 -179.1(2) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
Li3 O5 C4 C3 4.9(5) . . . . ?
Li3 O5 C4 C5 -175.6(3) . . . . ?
C2 C3 C4 O5 180.0(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
O5 C4 C5 C6 178.4(2) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
O5 C4 C5 C7 -3.0(4) . . . . ?
C3 C4 C5 C7 176.5(2) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
S1 C1 C6 C5 -179.4(2) . . . . ?
C4 C5 C6 C1 1.8(4) . . . . ?
C7 C5 C6 C1 -176.8(2) . . . . ?
Li2 O7 C7 O6 -2.2(4) . . . . ?
Li2 O7 C7 C5 176.4(2) . . . . ?
C6 C5 C7 O6 -177.4(2) . . . . ?
C4 C5 C7 O6 4.1(4) . . . . ?
C6 C5 C7 O7 4.0(4) . . . . ?
C4 C5 C7 O7 -174.6(2) . . . . ?
C6 C5 C7 Li2 12.6(9) . . . . ?
C4 C5 C7 Li2 -166.0(6) . . . . ?
O2W Li2 C7 O6 56.6(3) . . . . ?
O2 Li2 C7 O6 -175.3(4) 2_566 . . . ?
O3W Li2 C7 O6 -57.8(2) . . . . ?
O7 Li2 C7 O6 178.1(3) . . . . ?
Li1 Li2 C7 O6 -10.2(2) 1_556 . . . ?
O2W Li2 C7 O7 -121.5(4) . . . . ?
O2 Li2 C7 O7 6.7(3) 2_566 . . . ?
O3W Li2 C7 O7 124.1(3) . . . . ?
Li1 Li2 C7 O7 171.8(3) 1_556 . . . ?
O2W Li2 C7 C5 -132.4(7) . . . . ?
O2 Li2 C7 C5 -4.2(10) 2_566 . . . ?
O3W Li2 C7 C5 113.3(7) . . . . ?
O7 Li2 C7 C5 -10.9(7) . . . . ?
Li1 Li2 C7 C5 160.9(7) 1_556 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O1 0.86(3) 2.024(15) 2.849(3) 162(3) 2_575
O1W H1W2 O6 0.86(3) 1.887(12) 2.738(3) 171(3) 1_554
O2W H2W1 O1 0.85(4) 1.99(4) 2.828(4) 165(5) 1_556
O2W H2W2 O4 0.85(4) 1.85(6) 2.704(3) 176(5) 2_576
O3W H3W1 O4 0.85(4) 1.879(17) 2.703(3) 163(4) 2_676
O3W H3W2 O6W 0.85(4) 2.18(2) 2.964(2) 154(4) .
O4W H4W1 O7 0.85(4) 2.00(3) 2.842(3) 174(3) 1_565
O4W H4W2 O7 0.85(4) 2.040(16) 2.861(3) 164(3) 2_576
O5 H5O O6 0.82 1.77 2.511(3) 148.8 .
O5W H5W1 O3 0.85 2.32 3.082(5) 149.3 2_676
O5W H5W2 O6W 0.85 2.23 2.992(5) 149.3 1_565
O6W H6W1 O1 0.85 1.87 2.715(3) 171.1 2_566
O6W H6W2 O3 0.85 2.31 3.156(2) 171.6 2_666

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.097
