# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

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

data_8
_database_code_depnum_ccdc_archive 'CCDC 2038615'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_8                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Quite poor quality crystals.
;
_vrf_PLAT026_8                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check
RESPONSE: Weakly diffracting crystals.
;
_vrf_PLAT340_8                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0123 Ang.
RESPONSE: Quite poor quality crystals
;
_vrf_PLAT420_8                   
;
PROBLEM: D-H Without Acceptor       O4       --H4       .     Please Check
RESPONSE: Checked & correct.
;
# Added during the CSD deposition process: Wednesday 03 March 2021 01:23 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 Li5 N3 O5, 2(C2 H3 N)'
_chemical_formula_sum            'C38 H36 Li5 N5 O5'
_chemical_formula_weight         677.42

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   13.011(7)
_cell_length_b                   10.480(6)
_cell_length_c                   13.837(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.332(8)
_cell_angle_gamma                90
_cell_volume                     1745.2(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    795
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      19.27

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   'TWINABS v2008/2, Sheldrick, G.M., (2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker APEX 2 CCD area detector diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20601
_diffrn_reflns_av_unetI/netI     0.3669
_diffrn_reflns_av_R_equivalents  0.1985
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.591
_diffrn_reflns_theta_max         26.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6965
_reflns_number_gt                2595
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;Refined as a 2-component twin. Twin components 52.2:47.8(4)%
 Twin law: 180 deg rotation about real axis 0 0 1.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.5609P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6965
_refine_ls_number_parameters     298
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.2977
_refine_ls_R_factor_gt           0.1148
_refine_ls_wR_factor_ref         0.2760
_refine_ls_wR_factor_gt          0.2025
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.035
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.0281(12) 0.1319(13) 0.6803(11) 0.030(4) Uani 1 1 d . . . . .
Li2 Li 0.0118(12) 0.1264(12) 0.4934(9) 0.022(3) Uani 1 1 d . . . . .
Li3 Li 0.2177(16) 0.250000 0.6471(19) 0.035(5) Uani 1 2 d S T P A .
O4 O -0.0487(6) 0.250000 0.5624(6) 0.0197(17) Uani 1 2 d S T P . .
H4 H -0.126(8) 0.250000 0.539(8) 0.024 Uiso 1 2 d S U P . .
O1 O 0.1270(6) 0.250000 0.4985(5) 0.023(2) Uani 1 2 d S T P . .
O2 O 0.0900(4) 0.4948(4) 0.6088(4) 0.0219(11) Uani 1 1 d . . . . .
O3 O 0.1467(6) 0.250000 0.7428(6) 0.0201(18) Uani 1 2 d S T P . .
C1 C 0.2003(10) 0.250000 0.4499(8) 0.022(3) Uani 1 2 d S T P . .
C2 C 0.2401(7) 0.3674(7) 0.4254(6) 0.023(2) Uani 1 1 d . . . . .
C3 C 0.3093(8) 0.3651(7) 0.3712(6) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.334224 0.443548 0.353447 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3443(10) 0.250000 0.3411(9) 0.028(3) Uani 1 2 d S T P . .
H4A H 0.390261 0.250000 0.301752 0.034 Uiso 1 2 calc R U P . .
C5 C 0.2032(7) 0.4920(7) 0.4595(6) 0.024(2) Uani 1 1 d . . . . .
H5A H 0.121729 0.489387 0.440394 0.029 Uiso 1 1 calc R U . . .
H5B H 0.219560 0.563632 0.420985 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2007(6) 0.5101(6) 0.6458(7) 0.0216(16) Uani 1 1 d . . . . .
C7 C 0.2598(7) 0.5172(7) 0.5766(6) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.3736(8) 0.5448(7) 0.6156(7) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.410084 0.551880 0.567946 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4351(6) 0.5623(6) 0.7218(7) 0.0310(19) Uani 1 1 d . . . . .
H9 H 0.511910 0.583053 0.747332 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3778(7) 0.5477(7) 0.7895(6) 0.026(2) Uani 1 1 d . . . . .
H10 H 0.417949 0.557704 0.862513 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2658(7) 0.5196(8) 0.7542(6) 0.024(2) Uani 1 1 d . . . . .
C12 C 0.2188(7) 0.4943(7) 0.8384(6) 0.025(2) Uani 1 1 d . . . . .
H12A H 0.136616 0.494736 0.805617 0.030 Uiso 1 1 calc R U . . .
H12B H 0.241715 0.564497 0.890135 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2181(10) 0.250000 0.8418(9) 0.024(3) Uani 1 2 d S T P . .
C14 C 0.2574(7) 0.3662(7) 0.8961(6) 0.024(2) Uani 1 1 d . . . . .
C15 C 0.3317(7) 0.3647(8) 0.9983(7) 0.030(2) Uani 1 1 d . . . . .
H15 H 0.356772 0.443496 1.033286 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3716(10) 0.250000 1.0527(11) 0.041(4) Uani 1 2 d S T P . .
H16 H 0.423314 0.250000 1.123073 0.049 Uiso 1 2 calc R U P . .
N1 N -0.0525(6) 0.0760(6) 0.7768(6) 0.0372(19) Uani 1 1 d . . . . .
C17 C -0.0968(8) 0.0415(8) 0.8283(7) 0.035(2) Uani 1 1 d . . . . .
C18 C -0.1517(9) -0.0063(9) 0.8961(7) 0.059(3) Uani 1 1 d . . . . .
H18A H -0.227076 -0.034686 0.853079 0.089 Uiso 1 1 calc R U . . .
H18B H -0.155516 0.061994 0.942994 0.089 Uiso 1 1 calc R U . . .
H18C H -0.109285 -0.078206 0.937512 0.089 Uiso 1 1 calc R U . . .
N2 N 0.3839(9) 0.250000 0.7093(11) 0.057(3) Uani 1 2 d DS TU P . .
C19 C 0.4558(14) 0.250000 0.8028(13) 0.042(4) Uani 0.854(13) 2 d DS TU P A 1
C20 C 0.5570(14) 0.250000 0.9138(15) 0.071(5) Uani 0.854(13) 2 d DS TU P A 1
H20A H 0.555(7) 0.174(4) 0.954(6) 0.106 Uiso 0.427(7) 1 d D U P A 1
H20B H 0.555(7) 0.326(4) 0.954(6) 0.106 Uiso 0.427(7) 1 d D U P A 1
H20C H 0.628(4) 0.250000 0.905(8) 0.106 Uiso 0.854(13) 2 d DS U P A 1
C19X C 0.454(7) 0.250000 0.656(7) 0.059(10) Uani 0.146(13) 2 d DS TU P A 2
C20X C 0.5380(14) 0.250000 0.5871(13) 0.071(4) Uani 0.146(13) 2 d DS TU P A 2
N3X N 0.482(6) 0.250000 0.939(7) 0.076(14) Uani 0.146(13) 2 d DS TU P A 2
C21X C 0.5570(14) 0.250000 0.9138(15) 0.071(5) Uani 0.146(13) 2 d DS TU P A 2
C22X C 0.655(6) 0.250000 0.892(10) 0.074(14) Uani 0.146(13) 2 d DS TU P A 2
N3 N 0.6975(14) 0.250000 0.7681(15) 0.107(7) Uani 0.854(13) 2 d DS TU P A 1
C21 C 0.6285(15) 0.250000 0.6835(16) 0.060(5) Uani 0.854(13) 2 d DS TU P A 1
C22 C 0.5380(14) 0.250000 0.5871(13) 0.071(4) Uani 0.854(13) 2 d DS TU P A 1
H22A H 0.478781 0.195658 0.591889 0.107 Uiso 0.427(7) 1 calc R U P A 1
H22B H 0.561853 0.217048 0.532725 0.107 Uiso 0.427(7) 1 calc R U P A 1
H22C H 0.510140 0.337294 0.569555 0.107 Uiso 0.427(7) 1 calc R U P A 1
N4 N -0.0519(13) 0.250000 0.0608(12) 0.082(5) Uani 1 2 d S T P . .
C23 C -0.0490(13) 0.250000 0.1470(12) 0.050(4) Uani 1 2 d S T P . .
C24 C -0.0440(12) 0.250000 0.2522(11) 0.049(4) Uani 1 2 d S T P . .
H24A H 0.012536 0.310992 0.294003 0.074 Uiso 0.5 1 calc R U P . .
H24B H -0.024589 0.164372 0.282093 0.074 Uiso 0.5 1 calc R U P . .
H24C H -0.116499 0.274636 0.252607 0.074 Uiso 0.5 1 calc R U P . .


_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 1.910(16) . ?
Li1 O4 1.988(14) . ?
Li1 O2 1.999(15) 4_565 ?
Li1 N1 2.071(16) . ?
Li2 O4 1.944(14) . ?
Li2 O1 1.961(14) . ?
Li2 O2 1.991(14) 4_565 ?
Li2 O2 2.058(13) 2_546 ?
Li3 O3 1.88(2) . ?
Li3 O1 1.94(2) . ?
Li3 N2 2.00(2) . ?
Li3 C1 2.65(3) . ?
Li3 C13 2.69(3) . ?
Li3 C6 2.734(6) . ?
Li3 C6 2.734(6) 4_565 ?
O4 H4 0.93(10) . ?
O1 C1 1.359(14) . ?
O2 C6 1.343(8) . ?
O3 C13 1.331(13) . ?
C1 C2 1.426(10) . ?
C1 C2 1.426(10) 4_565 ?
C2 C3 1.373(11) . ?
C2 C5 1.527(10) . ?
C3 C4 1.407(10) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9500 . ?
C5 C7 1.527(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.418(11) . ?
C6 C7 1.439(12) . ?
C7 C8 1.400(11) . ?
C8 C9 1.393(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.532(11) . ?
C12 C14 1.545(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.420(10) 4_565 ?
C13 C14 1.420(10) . ?
C14 C15 1.378(11) . ?
C15 C16 1.408(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N1 C17 1.133(10) . ?
C17 C18 1.466(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N2 C19 1.277(18) . ?
N2 C19X 1.38(3) . ?
C19 C20 1.60(2) . ?
C20 H20A 0.978(14) . ?
C20 H20B 0.978(14) . ?
C20 H20C 0.985(14) . ?
C19X C20X 1.70(3) . ?
C19X H22A 1.19(7) 4_565 ?
C20X H22A 0.98(15) 4_565 ?
C20X H22B 0.98(11) 4_565 ?
C20X H22C 0.980(10) 4_565 ?
N3X C21X 1.16(3) . ?
C21X C22X 1.42(3) . ?
N3 C21 1.17(2) . ?
C21 C22 1.40(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22A 0.98(15) 4_565 ?
C22 H22B 0.98(11) 4_565 ?
C22 H22C 0.980(10) 4_565 ?
N4 C23 1.179(18) . ?
C23 C24 1.433(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24A 0.98(10) 4_565 ?
C24 H24B 0.98(5) 4_565 ?
C24 H24C 0.98(5) 4_565 ?

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 92.1(6) . . ?
O3 Li1 O2 104.3(7) . 4_565 ?
O4 Li1 O2 100.3(7) . 4_565 ?
O3 Li1 N1 114.2(7) . . ?
O4 Li1 N1 119.1(8) . . ?
O2 Li1 N1 122.0(7) 4_565 . ?
O4 Li2 O1 89.4(5) . . ?
O4 Li2 O2 102.1(6) . 4_565 ?
O1 Li2 O2 104.0(7) . 4_565 ?
O4 Li2 O2 120.6(7) . 2_546 ?
O1 Li2 O2 138.7(7) . 2_546 ?
O2 Li2 O2 97.0(5) 4_565 2_546 ?
O3 Li3 O1 118.8(10) . . ?
O3 Li3 N2 115.9(13) . . ?
O1 Li3 N2 125.3(13) . . ?
O3 Li3 C1 148.4(11) . . ?
O1 Li3 C1 29.6(5) . . ?
N2 Li3 C1 95.7(10) . . ?
O3 Li3 C13 27.1(5) . . ?
O1 Li3 C13 145.9(10) . . ?
N2 Li3 C13 88.8(10) . . ?
C1 Li3 C13 175.5(9) . . ?
O3 Li3 C6 86.8(5) . . ?
O1 Li3 C6 88.7(5) . . ?
N2 Li3 C6 94.3(4) . . ?
C1 Li3 C6 91.0(6) . . ?
C13 Li3 C6 88.6(6) . . ?
O3 Li3 C6 86.8(5) . 4_565 ?
O1 Li3 C6 88.7(5) . 4_565 ?
N2 Li3 C6 94.3(4) . 4_565 ?
C1 Li3 C6 91.0(6) . 4_565 ?
C13 Li3 C6 88.6(6) . 4_565 ?
C6 Li3 C6 171.0(9) . 4_565 ?
Li2 O4 Li2 83.5(8) . 4_565 ?
Li2 O4 Li1 130.3(6) . 4_565 ?
Li2 O4 Li1 79.5(5) 4_565 4_565 ?
Li2 O4 Li1 79.5(5) . . ?
Li2 O4 Li1 130.3(6) 4_565 . ?
Li1 O4 Li1 77.0(9) 4_565 . ?
Li2 O4 H4 114(5) . . ?
Li2 O4 H4 114(5) 4_565 . ?
Li1 O4 H4 115(5) 4_565 . ?
Li1 O4 H4 115(5) . . ?
C1 O1 Li3 105.4(9) . . ?
C1 O1 Li2 130.7(5) . 4_565 ?
Li3 O1 Li2 100.8(6) . 4_565 ?
C1 O1 Li2 130.7(5) . . ?
Li3 O1 Li2 100.8(6) . . ?
Li2 O1 Li2 82.6(9) 4_565 . ?
C6 O2 Li2 122.0(6) . 4_565 ?
C6 O2 Li1 117.8(6) . 4_565 ?
Li2 O2 Li1 78.1(5) 4_565 4_565 ?
C6 O2 Li2 120.0(6) . 2_556 ?
Li2 O2 Li2 83.0(5) 4_565 2_556 ?
Li1 O2 Li2 120.6(7) 4_565 2_556 ?
C13 O3 Li3 112.7(10) . . ?
C13 O3 Li1 126.5(6) . . ?
Li3 O3 Li1 102.1(7) . . ?
C13 O3 Li1 126.5(6) . 4_565 ?
Li3 O3 Li1 102.1(7) . 4_565 ?
Li1 O3 Li1 80.8(8) . 4_565 ?
O1 C1 C2 120.3(6) . . ?
O1 C1 C2 120.3(6) . 4_565 ?
C2 C1 C2 119.4(11) . 4_565 ?
O1 C1 Li3 45.0(6) . . ?
C2 C1 Li3 110.4(6) . . ?
C2 C1 Li3 110.4(6) 4_565 . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 C5 122.2(7) . . ?
C1 C2 C5 118.6(8) . . ?
C2 C3 C4 122.0(8) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C3 118.0(12) . 4_565 ?
C3 C4 H4A 121.0 . . ?
C3 C4 H4A 121.0 4_565 . ?
C2 C5 C7 113.3(7) . . ?
C2 C5 H5A 108.9 . . ?
C7 C5 H5A 108.9 . . ?
C2 C5 H5B 108.9 . . ?
C7 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
O2 C6 C11 122.3(8) . . ?
O2 C6 C7 121.3(8) . . ?
C11 C6 C7 116.4(7) . . ?
O2 C6 Li3 87.5(5) . . ?
C11 C6 Li3 92.8(7) . . ?
C7 C6 Li3 89.7(7) . . ?
C8 C7 C6 120.6(8) . . ?
C8 C7 C5 117.2(8) . . ?
C6 C7 C5 122.2(8) . . ?
C9 C8 C7 122.2(8) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 116.8(7) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 H9 121.6 . . ?
C11 C10 C9 122.7(8) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C6 121.0(8) . . ?
C10 C11 C12 116.1(7) . . ?
C6 C11 C12 122.9(8) . . ?
C11 C12 C14 113.5(7) . . ?
C11 C12 H12A 108.9 . . ?
C14 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C14 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O3 C13 C14 121.0(5) . 4_565 ?
O3 C13 C14 121.0(5) . . ?
C14 C13 C14 118.1(11) 4_565 . ?
C14 C13 Li3 113.1(6) 4_565 . ?
C14 C13 Li3 113.1(6) . . ?
C15 C14 C13 120.3(8) . . ?
C15 C14 C12 120.2(7) . . ?
C13 C14 C12 119.4(7) . . ?
C14 C15 C16 122.1(9) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C15 117.2(12) 4_565 . ?
C15 C16 H16 121.4 4_565 . ?
C15 C16 H16 121.4 . . ?
C17 N1 Li1 177.8(8) . . ?
N1 C17 C18 178.3(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 N2 Li3 133.9(15) . . ?
C19X N2 Li3 127(5) . . ?
N2 C19 C20 173.1(16) . . ?
C19 C20 H20A 111(6) . . ?
C19 C20 H20B 111(6) . . ?
H20A C20 H20B 109(7) . . ?
C19 C20 H20C 110(6) . . ?
H20A C20 H20C 108(6) . . ?
H20B C20 H20C 108(7) . . ?
N2 C19X C20X 179(8) . . ?
N2 C19X H22A 145(9) . 4_565 ?
H22A C20X H22B 109.5 4_565 4_565 ?
H22A C20X H22C 109.5 4_565 4_565 ?
H22B C20X H22C 109.5 4_565 4_565 ?
N3X C21X C22X 175(7) . . ?
H20A C21X H20B 109(7) 4_565 4_565 ?
N3 C21 C22 174(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5(16) . 4_565 ?
C21 C22 H22B 109(6) . 4_565 ?
H22A C22 H22B 109.5 4_565 4_565 ?
C21 C22 H22C 109(3) . 4_565 ?
H22A C22 H22C 109.5 4_565 4_565 ?
H22B C22 H22C 109.5 4_565 4_565 ?
N4 C23 C24 179.3(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109(2) . 4_565 ?
C23 C24 H24B 109.5(10) . 4_565 ?
H24A C24 H24B 109.5 4_565 4_565 ?
C23 C24 H24C 109.5(13) . 4_565 ?
H24A C24 H24C 109.5 4_565 4_565 ?
H24B C24 H24C 109.5 4_565 4_565 ?

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
O1 Li3 O3 C13 180.000(5) . . . . ?
N2 Li3 O3 C13 0.000(6) . . . . ?
C1 Li3 O3 C13 180.000(6) . . . . ?
C6 Li3 O3 C13 -93.2(4) . . . . ?
C6 Li3 O3 C13 93.2(4) 4_565 . . . ?
O1 Li3 O3 Li1 41.5(4) . . . . ?
N2 Li3 O3 Li1 -138.5(4) . . . . ?
C1 Li3 O3 Li1 41.5(4) . . . . ?
C13 Li3 O3 Li1 -138.5(4) . . . . ?
C6 Li3 O3 Li1 128.3(6) . . . . ?
C6 Li3 O3 Li1 -45.3(7) 4_565 . . . ?
O1 Li3 O3 Li1 -41.5(4) . . . 4_565 ?
N2 Li3 O3 Li1 138.5(4) . . . 4_565 ?
C1 Li3 O3 Li1 -41.5(4) . . . 4_565 ?
C13 Li3 O3 Li1 138.5(5) . . . 4_565 ?
C6 Li3 O3 Li1 45.3(7) . . . 4_565 ?
C6 Li3 O3 Li1 -128.3(6) 4_565 . . 4_565 ?
Li3 O1 C1 C2 -89.2(9) . . . . ?
Li2 O1 C1 C2 30.3(14) 4_565 . . . ?
Li2 O1 C1 C2 151.3(8) . . . . ?
Li3 O1 C1 C2 89.2(9) . . . 4_565 ?
Li2 O1 C1 C2 -151.3(8) 4_565 . . 4_565 ?
Li2 O1 C1 C2 -30.3(14) . . . 4_565 ?
Li2 O1 C1 Li3 119.5(8) 4_565 . . . ?
Li2 O1 C1 Li3 -119.5(8) . . . . ?
O1 C1 C2 C3 -176.5(9) . . . . ?
C2 C1 C2 C3 5.1(15) 4_565 . . . ?
Li3 C1 C2 C3 134.6(8) . . . . ?
O1 C1 C2 C5 3.0(13) . . . . ?
C2 C1 C2 C5 -175.5(6) 4_565 . . . ?
Li3 C1 C2 C5 -46.0(10) . . . . ?
C1 C2 C3 C4 -1.5(13) . . . . ?
C5 C2 C3 C4 179.1(8) . . . . ?
C2 C3 C4 C3 -2.0(16) . . . 4_565 ?
C3 C2 C5 C7 -106.4(9) . . . . ?
C1 C2 C5 C7 74.2(10) . . . . ?
Li2 O2 C6 C11 -137.4(7) 4_565 . . . ?
Li1 O2 C6 C11 -44.3(9) 4_565 . . . ?
Li2 O2 C6 C11 121.5(7) 2_556 . . . ?
Li2 O2 C6 C7 42.3(9) 4_565 . . . ?
Li1 O2 C6 C7 135.5(7) 4_565 . . . ?
Li2 O2 C6 C7 -58.8(8) 2_556 . . . ?
Li2 O2 C6 Li3 -45.7(8) 4_565 . . . ?
Li1 O2 C6 Li3 47.4(8) 4_565 . . . ?
Li2 O2 C6 Li3 -146.8(7) 2_556 . . . ?
O2 C6 C7 C8 174.1(6) . . . . ?
C11 C6 C7 C8 -6.1(9) . . . . ?
Li3 C6 C7 C8 -99.0(8) . . . . ?
O2 C6 C7 C5 -7.5(10) . . . . ?
C11 C6 C7 C5 172.2(7) . . . . ?
Li3 C6 C7 C5 79.3(8) . . . . ?
C2 C5 C7 C8 68.8(9) . . . . ?
C2 C5 C7 C6 -109.6(9) . . . . ?
C6 C7 C8 C9 2.1(12) . . . . ?
C5 C7 C8 C9 -176.3(7) . . . . ?
C7 C8 C9 C10 1.5(11) . . . . ?
C8 C9 C10 C11 -1.0(11) . . . . ?
C9 C10 C11 C6 -3.2(12) . . . . ?
C9 C10 C11 C12 174.3(7) . . . . ?
O2 C6 C11 C10 -173.6(7) . . . . ?
C7 C6 C11 C10 6.6(9) . . . . ?
Li3 C6 C11 C10 97.6(8) . . . . ?
O2 C6 C11 C12 9.0(11) . . . . ?
C7 C6 C11 C12 -170.8(8) . . . . ?
Li3 C6 C11 C12 -79.7(9) . . . . ?
C10 C11 C12 C14 -71.3(9) . . . . ?
C6 C11 C12 C14 106.2(9) . . . . ?
Li3 O3 C13 C14 -89.9(9) . . . 4_565 ?
Li1 O3 C13 C14 36.4(15) . . . 4_565 ?
Li1 O3 C13 C14 143.8(9) 4_565 . . 4_565 ?
Li3 O3 C13 C14 89.9(9) . . . . ?
Li1 O3 C13 C14 -143.8(9) . . . . ?
Li1 O3 C13 C14 -36.4(15) 4_565 . . . ?
Li1 O3 C13 Li3 126.3(8) . . . . ?
Li1 O3 C13 Li3 -126.3(8) 4_565 . . . ?
O3 C13 C14 C15 -179.7(10) . . . . ?
C14 C13 C14 C15 0.2(16) 4_565 . . . ?
Li3 C13 C14 C15 -135.2(9) . . . . ?
O3 C13 C14 C12 -1.5(14) . . . . ?
C14 C13 C14 C12 178.3(6) 4_565 . . . ?
Li3 C13 C14 C12 43.0(11) . . . . ?
C11 C12 C14 C15 108.9(9) . . . . ?
C11 C12 C14 C13 -69.3(10) . . . . ?
C13 C14 C15 C16 0.2(15) . . . . ?
C12 C14 C15 C16 -178.0(10) . . . . ?
C14 C15 C16 C15 0(2) . . . 4_565 ?

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
_geom_hbond_publ_flag
C18 H18B N4 0.98 2.59 3.442(13) 146.0 1_556 yes
C20 H20C N3 0.985(14) 2.38(7) 3.19(3) 140(8) . yes
C22 H22A N2 0.98 2.45 3.075(19) 121.1 . yes

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.098


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2038617'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_9                   
;
PROBLEM: D-H Without Acceptor       O5       --H5A      .     Please Check
RESPONSE: The H atoms on the water molecule make Pi interactions.
;
_vrf_PLAT420_9_2                 
;
PROBLEM: D-H Without Acceptor       O5       --H5B      .     Please Check
RESPONSE: The H atoms on the water molecule make Pi interactions.
;
_vrf_PLAT910_9                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: Behind beam stop.
;
# Added during the CSD deposition process: Wednesday 03 March 2021 01:45 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H122 Li6 O10, C6 H14'
_chemical_formula_sum            'C100 H136 Li6 O10'
_chemical_formula_weight         1539.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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 0.0000 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0139 0.0076 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.5688(9)
_cell_length_b                   13.1163(11)
_cell_length_c                   17.2651(14)
_cell_angle_alpha                102.6019(11)
_cell_angle_beta                 91.2345(12)
_cell_angle_gamma                93.5123(12)
_cell_volume                     2329.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6645
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      33.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_F_000             834
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'ALS Station 11.3.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34077
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         33.619
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13962
_reflns_number_gt                9552
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1157P)²+0.3793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13962
_refine_ls_number_parameters     561
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2283
_refine_ls_wR_factor_gt          0.2039
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.057
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.4339(3) 0.4127(2) 0.34121(18) 0.0357(6) Uani 1 1 d . . . . .
Li2 Li 0.3177(3) 0.3971(2) 0.46024(17) 0.0314(6) Uani 1 1 d . . . . .
Li3 Li 0.4417(3) 0.5787(2) 0.49550(17) 0.0300(6) Uani 1 1 d . . . . .
O1 O 0.16495(10) 0.31470(9) 0.43065(6) 0.0274(2) Uani 1 1 d . . . . .
O2 O 0.32763(10) 0.51053(9) 0.40241(6) 0.0272(2) Uani 1 1 d . . . . .
O3 O 0.60169(11) 0.53071(9) 0.44748(6) 0.0276(2) Uani 1 1 d . . . . .
O4 O 0.46486(10) 0.32315(8) 0.41411(6) 0.0272(2) Uani 1 1 d . . . . .
O5 O 0.40939(14) 0.35945(14) 0.23097(9) 0.0528(4) Uani 1 1 d D . . . .
H5A H 0.331(2) 0.383(2) 0.2088(18) 0.079 Uiso 1 1 d D U . . .
H5B H 0.374(3) 0.2871(14) 0.2110(18) 0.079 Uiso 1 1 d D U . . .
C1 C 0.16183(15) 0.28403(12) 0.34786(9) 0.0263(3) Uani 1 1 d . . . . .
C2 C 0.21938(15) 0.19396(12) 0.31312(9) 0.0264(3) Uani 1 1 d . . . . .
C3 C 0.21076(16) 0.16153(13) 0.23019(10) 0.0300(3) Uani 1 1 d . . . . .
H3 H 0.247523 0.098796 0.205555 0.036 Uiso 1 1 calc R U . . .
C4 C 0.15005(16) 0.21824(13) 0.18268(9) 0.0302(3) Uani 1 1 d . . . . .
C5 C 0.10220(15) 0.31299(13) 0.22070(10) 0.0295(3) Uani 1 1 d . . . . .
H5 H 0.064009 0.354548 0.189206 0.035 Uiso 1 1 calc R U . . .
C6 C 0.10858(15) 0.34844(12) 0.30296(9) 0.0271(3) Uani 1 1 d . . . . .
C7 C 0.14168(19) 0.18210(15) 0.09166(10) 0.0370(4) Uani 1 1 d . . . . .
C8 C 0.2091(4) 0.0820(3) 0.06251(14) 0.0911(12) Uani 1 1 d . . . . .
H8A H 0.168909 0.025354 0.084157 0.137 Uiso 1 1 calc R U . . .
H8B H 0.298505 0.093572 0.080276 0.137 Uiso 1 1 calc R U . . .
H8C H 0.203057 0.062626 0.004359 0.137 Uiso 1 1 calc R U . . .
C9 C 0.1996(3) 0.2672(2) 0.05334(14) 0.0784(10) Uani 1 1 d . . . . .
H9A H 0.191814 0.243823 -0.004584 0.118 Uiso 1 1 calc R U . . .
H9B H 0.289479 0.281390 0.069777 0.118 Uiso 1 1 calc R U . . .
H9C H 0.154960 0.331227 0.070131 0.118 Uiso 1 1 calc R U . . .
C10 C 0.0043(3) 0.1593(3) 0.06394(14) 0.0758(9) Uani 1 1 d . . . . .
H10A H -0.041845 0.222481 0.081167 0.114 Uiso 1 1 calc R U . . .
H10B H -0.033357 0.102904 0.086815 0.114 Uiso 1 1 calc R U . . .
H10C H -0.001063 0.137860 0.005864 0.114 Uiso 1 1 calc R U . . .
C11 C 0.06892(15) 0.45675(12) 0.34158(10) 0.0284(3) Uani 1 1 d . . . . .
H11A H -0.019526 0.463433 0.324281 0.034 Uiso 1 1 calc R U . . .
H11B H 0.071116 0.464646 0.399955 0.034 Uiso 1 1 calc R U . . .
C12 C 0.27886(15) 0.56584(12) 0.35338(9) 0.0254(3) Uani 1 1 d . . . . .
C13 C 0.15367(14) 0.54374(12) 0.32090(9) 0.0258(3) Uani 1 1 d . . . . .
C14 C 0.10690(15) 0.60388(13) 0.27063(9) 0.0285(3) Uani 1 1 d . . . . .
H14 H 0.022482 0.588163 0.249470 0.034 Uiso 1 1 calc R U . . .
C15 C 0.17872(16) 0.68582(13) 0.25025(10) 0.0302(3) Uani 1 1 d . . . . .
C16 C 0.30286(16) 0.70523(12) 0.28177(10) 0.0291(3) Uani 1 1 d . . . . .
H16 H 0.354415 0.760344 0.268417 0.035 Uiso 1 1 calc R U . . .
C17 C 0.35430(15) 0.64752(12) 0.33179(9) 0.0266(3) Uani 1 1 d . . . . .
C18 C 0.12747(19) 0.75481(15) 0.19700(12) 0.0399(4) Uani 1 1 d . . . . .
C19 C -0.0033(2) 0.7183(2) 0.16214(18) 0.0642(7) Uani 1 1 d . . . . .
H19A H -0.030020 0.764728 0.128305 0.096 Uiso 1 1 calc R U . . .
H19B H -0.062831 0.719723 0.205064 0.096 Uiso 1 1 calc R U . . .
H19C H -0.002457 0.646696 0.130316 0.096 Uiso 1 1 calc R U . . .
C20 C 0.1226(3) 0.86662(19) 0.2477(2) 0.0860(11) Uani 1 1 d . . . . .
H20A H 0.093918 0.912864 0.214306 0.129 Uiso 1 1 calc R U . . .
H20B H 0.207422 0.892076 0.270530 0.129 Uiso 1 1 calc R U . . .
H20C H 0.063482 0.866082 0.290585 0.129 Uiso 1 1 calc R U . . .
C21 C 0.2169(3) 0.7588(3) 0.1298(2) 0.0929(12) Uani 1 1 d . . . . .
H21A H 0.224609 0.687809 0.098250 0.139 Uiso 1 1 calc R U . . .
H21B H 0.300621 0.788797 0.151946 0.139 Uiso 1 1 calc R U . . .
H21C H 0.183249 0.802447 0.095817 0.139 Uiso 1 1 calc R U . . .
C22 C 0.49202(15) 0.67075(12) 0.36046(9) 0.0275(3) Uani 1 1 d . . . . .
H22A H 0.524786 0.736587 0.346591 0.033 Uiso 1 1 calc R U . . .
H22B H 0.497015 0.681334 0.419028 0.033 Uiso 1 1 calc R U . . .
C23 C 0.62336(14) 0.51607(12) 0.37023(9) 0.0250(3) Uani 1 1 d . . . . .
C24 C 0.57501(14) 0.58356(12) 0.32452(9) 0.0261(3) Uani 1 1 d . . . . .
C25 C 0.60011(15) 0.56823(13) 0.24407(9) 0.0297(3) Uani 1 1 d . . . . .
H25 H 0.569398 0.615809 0.214943 0.036 Uiso 1 1 calc R U . . .
C26 C 0.66849(16) 0.48593(14) 0.20436(9) 0.0307(3) Uani 1 1 d . . . . .
C27 C 0.70960(15) 0.41714(13) 0.24956(10) 0.0291(3) Uani 1 1 d . . . . .
H27 H 0.755179 0.359609 0.224219 0.035 Uiso 1 1 calc R U . . .
C28 C 0.68676(14) 0.42913(12) 0.33013(9) 0.0268(3) Uani 1 1 d . . . . .
C29 C 0.69121(18) 0.46568(16) 0.11481(10) 0.0376(4) Uani 1 1 d . . . . .
C30 C 0.6694(3) 0.5614(2) 0.08097(14) 0.0620(7) Uani 1 1 d . . . . .
H30A H 0.578921 0.573850 0.081828 0.093 Uiso 1 1 calc R U . . .
H30B H 0.697342 0.549206 0.026142 0.093 Uiso 1 1 calc R U . . .
H30C H 0.717957 0.622667 0.113150 0.093 Uiso 1 1 calc R U . . .
C31 C 0.6011(3) 0.3737(2) 0.07160(13) 0.0643(7) Uani 1 1 d . . . . .
H31A H 0.615290 0.311744 0.092922 0.096 Uiso 1 1 calc R U . . .
H31B H 0.617450 0.358489 0.014704 0.096 Uiso 1 1 calc R U . . .
H31C H 0.513110 0.391973 0.079569 0.096 Uiso 1 1 calc R U . . .
C32 C 0.8272(2) 0.4361(2) 0.09859(12) 0.0507(5) Uani 1 1 d . . . . .
H32A H 0.886483 0.490397 0.130337 0.076 Uiso 1 1 calc R U . . .
H32B H 0.842985 0.429872 0.042072 0.076 Uiso 1 1 calc R U . . .
H32C H 0.839460 0.368985 0.112943 0.076 Uiso 1 1 calc R U . . .
C33 C 0.72550(15) 0.34413(13) 0.37151(10) 0.0289(3) Uani 1 1 d . . . . .
H33A H 0.814367 0.328819 0.359283 0.035 Uiso 1 1 calc R U . . .
H33B H 0.721497 0.369972 0.429676 0.035 Uiso 1 1 calc R U . . .
C34 C 0.51352(15) 0.23921(12) 0.36872(9) 0.0257(3) Uani 1 1 d . . . . .
C35 C 0.64104(15) 0.24406(13) 0.34616(10) 0.0285(3) Uani 1 1 d . . . . .
C36 C 0.68861(17) 0.15759(14) 0.29580(11) 0.0332(3) Uani 1 1 d . . . . .
H36 H 0.774516 0.162203 0.281084 0.040 Uiso 1 1 calc R U . . .
C37 C 0.61489(18) 0.06486(13) 0.26634(11) 0.0342(4) Uani 1 1 d . . . . .
C38 C 0.49011(17) 0.06112(13) 0.29057(10) 0.0315(3) Uani 1 1 d . . . . .
H38 H 0.438126 -0.001569 0.272049 0.038 Uiso 1 1 calc R U . . .
C39 C 0.43803(15) 0.14485(12) 0.34063(9) 0.0272(3) Uani 1 1 d . . . . .
C40 C 0.6655(2) -0.02969(16) 0.20996(14) 0.0480(5) Uani 1 1 d . . . . .
C41 C 0.7983(3) -0.0080(2) 0.18456(19) 0.0686(8) Uani 1 1 d . . . . .
H41A H 0.856974 0.005675 0.230966 0.103 Uiso 1 1 calc R U . . .
H41B H 0.800859 0.053273 0.160635 0.103 Uiso 1 1 calc R U . . .
H41C H 0.823446 -0.068920 0.145595 0.103 Uiso 1 1 calc R U . . .
C42 C 0.6565(4) -0.1237(2) 0.2466(2) 0.0985(14) Uani 1 1 d . . . . .
H42A H 0.679116 -0.185533 0.207532 0.148 Uiso 1 1 calc R U . . .
H42B H 0.569580 -0.135108 0.263038 0.148 Uiso 1 1 calc R U . . .
H42C H 0.714991 -0.111884 0.292947 0.148 Uiso 1 1 calc R U . . .
C43 C 0.5802(4) -0.0554(3) 0.1324(2) 0.1031(14) Uani 1 1 d . . . . .
H43A H 0.591092 0.001882 0.104513 0.155 Uiso 1 1 calc R U . . .
H43B H 0.491161 -0.063871 0.145944 0.155 Uiso 1 1 calc R U . . .
H43C H 0.604779 -0.120498 0.098065 0.155 Uiso 1 1 calc R U . . .
C44 C 0.30035(15) 0.13673(12) 0.36112(9) 0.0274(3) Uani 1 1 d . . . . .
H44A H 0.292054 0.166859 0.418420 0.033 Uiso 1 1 calc R U . . .
H44B H 0.269421 0.062036 0.350553 0.033 Uiso 1 1 calc R U . . .
C45 C 0.05355(17) 0.27870(16) 0.46695(10) 0.0373(4) Uani 1 1 d . . . . .
H45A H 0.038995 0.201749 0.449285 0.045 Uiso 1 1 calc R U . . .
H45B H -0.021990 0.311337 0.451010 0.045 Uiso 1 1 calc R U . . .
C46 C 0.0745(2) 0.30846(17) 0.55531(11) 0.0416(4) Uani 1 1 d . . . . .
H46A H -0.007769 0.300814 0.580559 0.050 Uiso 1 1 calc R U . . .
H46B H 0.105434 0.383113 0.570721 0.050 Uiso 1 1 calc R U . . .
C47 C 0.1681(2) 0.2436(2) 0.58686(13) 0.0536(5) Uani 1 1 d . . . . .
H47A H 0.137783 0.169557 0.572446 0.080 Uiso 1 1 calc R U . . .
H47B H 0.176522 0.266304 0.644802 0.080 Uiso 1 1 calc R U . . .
H47C H 0.250833 0.252796 0.563784 0.080 Uiso 1 1 calc R U . . .
C48 C 0.7833(4) 0.1007(4) 0.5108(2) 0.1202(16) Uani 1 1 d D U . . .
H48A H 0.824032 0.165169 0.543909 0.180 Uiso 0.581(7) 1 calc R U P A 1
H48B H 0.826881 0.040401 0.520080 0.180 Uiso 0.581(7) 1 calc R U P A 1
H48C H 0.787951 0.103680 0.454743 0.180 Uiso 0.581(7) 1 calc R U P A 1
H48D H 0.856589 0.076821 0.479804 0.180 Uiso 0.419(7) 1 calc R U P A 2
H48E H 0.767667 0.171977 0.505976 0.180 Uiso 0.419(7) 1 calc R U P A 2
H48F H 0.800413 0.100278 0.566776 0.180 Uiso 0.419(7) 1 calc R U P A 2
C49 C 0.6528(5) 0.0903(4) 0.5310(3) 0.0606(13) Uani 0.581(7) 1 d D U P A 1
H49A H 0.612931 0.154000 0.523567 0.073 Uiso 0.581(7) 1 calc R U P A 1
H49B H 0.651618 0.091117 0.588496 0.073 Uiso 0.581(7) 1 calc R U P A 1
C50 C 0.5680(4) -0.0029(4) 0.4886(3) 0.0486(11) Uani 0.581(7) 1 d D U P A 1
H50A H 0.572299 -0.008295 0.430602 0.058 Uiso 0.581(7) 1 calc R U P A 1
H50B H 0.600535 -0.067259 0.500347 0.058 Uiso 0.581(7) 1 calc R U P A 1
C49X C 0.6760(7) 0.0335(6) 0.4822(4) 0.067(2) Uani 0.419(7) 1 d D U P A 2
H49C H 0.698070 -0.037783 0.485293 0.081 Uiso 0.419(7) 1 calc R U P A 2
H49D H 0.665605 0.033300 0.425015 0.081 Uiso 0.419(7) 1 calc R U P A 2
C50X C 0.5468(7) 0.0478(5) 0.5167(4) 0.0540(16) Uani 0.419(7) 1 d D U P A 2
H50C H 0.512737 0.111342 0.504359 0.065 Uiso 0.419(7) 1 calc R U P A 2
H50D H 0.554719 0.058225 0.575197 0.065 Uiso 0.419(7) 1 calc R U P A 2


_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 O5 1.885(3) . ?
Li1 O2 1.913(3) . ?
Li1 O4 1.935(3) . ?
Li1 C23 2.329(4) . ?
Li1 C34 2.608(3) . ?
Li1 C12 2.645(3) . ?
Li1 C28 2.682(4) . ?
Li1 C24 2.687(4) . ?
Li2 O3 1.829(3) 2_666 ?
Li2 O1 1.883(3) . ?
Li2 O2 1.963(3) . ?
Li2 O4 1.973(3) . ?
Li2 C1 2.643(3) . ?
Li3 O3 1.948(3) 2_666 ?
Li3 O3 1.976(3) . ?
Li3 O4 1.992(3) 2_666 ?
Li3 O2 1.998(3) . ?
O1 C1 1.3970(18) . ?
O1 C45 1.447(2) . ?
O2 C12 1.3429(17) . ?
O3 C23 1.3322(18) . ?
O4 C34 1.3421(18) . ?
O5 H5A 0.999(19) . ?
O5 H5B 0.983(19) . ?
C1 C2 1.386(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.401(2) . ?
C2 C44 1.517(2) . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(2) . ?
C4 C7 1.538(2) . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.520(2) . ?
C7 C10 1.510(3) . ?
C7 C9 1.522(3) . ?
C7 C8 1.526(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.516(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.414(2) . ?
C12 C17 1.416(2) . ?
C13 C14 1.396(2) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(2) . ?
C15 C18 1.536(2) . ?
C16 C17 1.389(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.518(2) . ?
C18 C19 1.503(3) . ?
C18 C21 1.520(4) . ?
C18 C20 1.540(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.516(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.413(2) . ?
C23 C24 1.418(2) . ?
C24 C25 1.393(2) . ?
C25 C26 1.397(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(2) . ?
C26 C29 1.537(2) . ?
C27 C28 1.393(2) . ?
C27 H27 0.9500 . ?
C28 C33 1.521(2) . ?
C29 C30 1.523(3) . ?
C29 C32 1.528(3) . ?
C29 C31 1.535(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.517(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.412(2) . ?
C34 C39 1.416(2) . ?
C35 C36 1.398(2) . ?
C36 C37 1.393(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(3) . ?
C37 C40 1.532(3) . ?
C38 C39 1.392(2) . ?
C38 H38 0.9500 . ?
C39 C44 1.508(2) . ?
C40 C42 1.503(4) . ?
C40 C41 1.509(3) . ?
C40 C43 1.559(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.498(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.511(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49X 1.403(8) . ?
C48 C49 1.435(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 H48D 0.9800 . ?
C48 H48E 0.9800 . ?
C48 H48F 0.9800 . ?
C49 C50 1.510(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C50 1.501(9) 2_656 ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C49X C50X 1.508(9) . ?
C49X H49C 0.9900 . ?
C49X H49D 0.9900 . ?
C50X C50X 1.547(14) 2_656 ?
C50X H50C 0.9900 . ?
C50X H50D 0.9900 . ?

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
O5 Li1 O2 123.49(17) . . ?
O5 Li1 O4 122.10(18) . . ?
O2 Li1 O4 101.05(15) . . ?
O5 Li1 C23 111.21(16) . . ?
O2 Li1 C23 96.85(14) . . ?
O4 Li1 C23 96.26(13) . . ?
O5 Li1 C34 94.28(14) . . ?
O2 Li1 C34 129.91(15) . . ?
O4 Li1 C34 29.95(7) . . ?
C23 Li1 C34 98.28(12) . . ?
O5 Li1 C12 97.11(14) . . ?
O2 Li1 C12 28.99(6) . . ?
O4 Li1 C12 129.31(16) . . ?
C23 Li1 C12 97.81(12) . . ?
C34 Li1 C12 155.39(15) . . ?
O5 Li1 C28 92.18(13) . . ?
O2 Li1 C28 128.37(15) . . ?
O4 Li1 C28 85.70(12) . . ?
C23 Li1 C28 31.78(7) . . ?
C34 Li1 C28 74.34(9) . . ?
C12 Li1 C28 126.70(13) . . ?
O5 Li1 C24 94.06(13) . . ?
O2 Li1 C24 84.92(12) . . ?
O4 Li1 C24 127.60(15) . . ?
C23 Li1 C24 31.84(6) . . ?
C34 Li1 C24 127.60(13) . . ?
C12 Li1 C24 73.29(9) . . ?
C28 Li1 C24 53.71(8) . . ?
O3 Li2 O1 136.93(18) 2_666 . ?
O3 Li2 O2 97.59(14) 2_666 . ?
O1 Li2 O2 109.21(14) . . ?
O3 Li2 O4 97.00(14) 2_666 . ?
O1 Li2 O4 111.37(15) . . ?
O2 Li2 O4 98.00(14) . . ?
O3 Li2 C1 167.38(17) 2_666 . ?
O1 Li2 C1 30.46(6) . . ?
O2 Li2 C1 90.08(11) . . ?
O4 Li2 C1 91.82(12) . . ?
Li1 Li2 C1 79.42(12) . . ?
Li3 Li2 C1 139.83(14) . . ?
Li3 Li2 C1 140.79(14) 2_666 . ?
O3 Li3 O3 100.87(13) 2_666 . ?
O3 Li3 O4 96.43(13) 2_666 2_666 ?
O3 Li3 O4 91.77(12) . 2_666 ?
O3 Li3 O2 92.64(12) 2_666 . ?
O3 Li3 O2 96.43(13) . . ?
O4 Li3 O2 166.43(16) 2_666 . ?
C1 O1 C45 114.09(12) . . ?
C1 O1 Li2 106.43(13) . . ?
C45 O1 Li2 139.45(14) . . ?
C12 O2 Li1 107.36(13) . . ?
C12 O2 Li2 152.39(13) . . ?
Li1 O2 Li2 78.64(13) . . ?
C12 O2 Li3 121.65(12) . . ?
Li1 O2 Li3 102.28(13) . . ?
Li2 O2 Li3 81.66(12) . . ?
C23 O3 Li2 136.13(14) . 2_666 ?
C23 O3 Li3 125.92(13) . 2_666 ?
Li2 O3 Li3 86.54(13) 2_666 2_666 ?
C23 O3 Li3 124.13(12) . . ?
Li2 O3 Li3 86.91(13) 2_666 . ?
Li3 O3 Li3 79.13(13) 2_666 . ?
C34 O4 Li1 103.98(13) . . ?
C34 O4 Li2 150.52(13) . . ?
Li1 O4 Li2 77.86(13) . . ?
C34 O4 Li3 124.44(12) . 2_666 ?
Li1 O4 Li3 102.41(13) . 2_666 ?
Li2 O4 Li3 82.67(12) . 2_666 ?
Li1 O5 H5A 112.9(17) . . ?
Li1 O5 H5B 119.8(18) . . ?
H5A O5 H5B 87.4(19) . . ?
C2 C1 O1 118.46(13) . . ?
C2 C1 C6 122.24(14) . . ?
O1 C1 C6 119.16(14) . . ?
C2 C1 Li2 108.47(12) . . ?
C6 C1 Li2 110.05(12) . . ?
C1 C2 C3 117.89(14) . . ?
C1 C2 C44 122.05(13) . . ?
C3 C2 C44 119.80(14) . . ?
C4 C3 C2 122.16(15) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.38(14) . . ?
C3 C4 C7 121.69(15) . . ?
C5 C4 C7 120.84(15) . . ?
C6 C5 C4 122.44(14) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 117.44(15) . . ?
C5 C6 C11 120.96(14) . . ?
C1 C6 C11 121.42(14) . . ?
C10 C7 C9 108.7(2) . . ?
C10 C7 C8 107.2(2) . . ?
C9 C7 C8 108.8(2) . . ?
C10 C7 C4 109.52(17) . . ?
C9 C7 C4 110.35(16) . . ?
C8 C7 C4 112.16(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 112.65(13) . . ?
C13 C11 H11A 109.1 . . ?
C6 C11 H11A 109.1 . . ?
C13 C11 H11B 109.1 . . ?
C6 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O2 C12 C13 121.82(14) . . ?
O2 C12 C17 119.88(13) . . ?
C13 C12 C17 118.29(14) . . ?
C13 C12 Li1 119.60(12) . . ?
C17 C12 Li1 103.48(12) . . ?
C14 C13 C12 119.72(14) . . ?
C14 C13 C11 119.72(14) . . ?
C12 C13 C11 120.55(13) . . ?
C15 C14 C13 122.71(15) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 116.72(14) . . ?
C14 C15 C18 123.38(15) . . ?
C16 C15 C18 119.89(16) . . ?
C17 C16 C15 122.91(15) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C12 119.61(14) . . ?
C16 C17 C22 119.45(14) . . ?
C12 C17 C22 120.91(13) . . ?
C19 C18 C21 108.8(2) . . ?
C19 C18 C15 113.43(17) . . ?
C21 C18 C15 109.95(18) . . ?
C19 C18 C20 108.3(2) . . ?
C21 C18 C20 108.2(3) . . ?
C15 C18 C20 108.03(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 112.51(13) . . ?
C24 C22 H22A 109.1 . . ?
C17 C22 H22A 109.1 . . ?
C24 C22 H22B 109.1 . . ?
C17 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
O3 C23 C28 121.42(13) . . ?
O3 C23 C24 120.57(14) . . ?
C28 C23 C24 117.85(13) . . ?
O3 C23 Li1 89.91(12) . . ?
C28 C23 Li1 88.00(12) . . ?
C24 C23 Li1 88.11(12) . . ?
C25 C24 C23 119.90(14) . . ?
C25 C24 C22 118.57(14) . . ?
C23 C24 C22 121.49(13) . . ?
C25 C24 Li1 106.13(12) . . ?
C23 C24 Li1 60.05(10) . . ?
C22 C24 Li1 101.83(12) . . ?
C24 C25 C26 122.86(15) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 116.29(14) . . ?
C25 C26 C29 123.07(15) . . ?
C27 C26 C29 120.52(16) . . ?
C28 C27 C26 122.96(15) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C23 119.89(14) . . ?
C27 C28 C33 118.30(14) . . ?
C23 C28 C33 121.73(14) . . ?
C27 C28 Li1 106.16(12) . . ?
C23 C28 Li1 60.21(11) . . ?
C33 C28 Li1 100.96(12) . . ?
C30 C29 C32 108.21(18) . . ?
C30 C29 C31 109.2(2) . . ?
C32 C29 C31 108.1(2) . . ?
C30 C29 C26 112.01(17) . . ?
C32 C29 C26 110.24(15) . . ?
C31 C29 C26 109.03(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 112.24(12) . . ?
C35 C33 H33A 109.2 . . ?
C28 C33 H33A 109.2 . . ?
C35 C33 H33B 109.2 . . ?
C28 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O4 C34 C35 120.48(14) . . ?
O4 C34 C39 121.10(14) . . ?
C35 C34 C39 118.40(14) . . ?
O4 C34 Li1 46.06(10) . . ?
C35 C34 Li1 102.25(12) . . ?
C39 C34 Li1 118.68(12) . . ?
C36 C35 C34 119.79(15) . . ?
C36 C35 C33 119.06(15) . . ?
C34 C35 C33 121.04(14) . . ?
C37 C36 C35 122.54(16) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C38 C37 C36 116.69(16) . . ?
C38 C37 C40 120.37(17) . . ?
C36 C37 C40 122.94(17) . . ?
C39 C38 C37 123.11(16) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C34 119.46(15) . . ?
C38 C39 C44 120.04(14) . . ?
C34 C39 C44 120.43(14) . . ?
C42 C40 C41 111.5(2) . . ?
C42 C40 C37 110.26(19) . . ?
C41 C40 C37 112.86(18) . . ?
C42 C40 C43 107.8(3) . . ?
C41 C40 C43 106.0(2) . . ?
C37 C40 C43 108.2(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C2 111.45(13) . . ?
C39 C44 H44A 109.3 . . ?
C2 C44 H44A 109.3 . . ?
C39 C44 H44B 109.3 . . ?
C2 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
O1 C45 C46 108.44(15) . . ?
O1 C45 H45A 110.0 . . ?
C46 C45 H45A 110.0 . . ?
O1 C45 H45B 110.0 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
C45 C46 C47 113.63(18) . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49X C48 H48D 109.5 . . ?
C49X C48 H48E 109.5 . . ?
H48D C48 H48E 109.5 . . ?
C49X C48 H48F 109.5 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
C48 C49 C50 120.2(4) . . ?
C48 C49 H49A 107.3 . . ?
C50 C49 H49A 107.3 . . ?
C48 C49 H49B 107.3 . . ?
C50 C49 H49B 107.3 . . ?
H49A C49 H49B 106.9 . . ?
C50 C50 C49 113.6(6) 2_656 . ?
C50 C50 H50A 108.9 2_656 . ?
C49 C50 H50A 108.9 . . ?
C50 C50 H50B 108.9 2_656 . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C48 C49X C50X 123.3(7) . . ?
C48 C49X H49C 106.5 . . ?
C50X C49X H49C 106.5 . . ?
C48 C49X H49D 106.5 . . ?
C50X C49X H49D 106.5 . . ?
H49C C49X H49D 106.5 . . ?
C49X C50X C50X 111.7(8) . 2_656 ?
C49X C50X H50C 109.3 . . ?
C50X C50X H50C 109.3 2_656 . ?
C49X C50X H50D 109.3 . . ?
C50X C50X H50D 109.3 2_656 . ?
H50C C50X H50D 108.0 . . ?

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 Li2 O1 C1 179.1(2) 2_666 . . . ?
O2 Li2 O1 C1 53.86(17) . . . . ?
O4 Li2 O1 C1 -53.27(17) . . . . ?
O3 Li2 O1 C45 1.7(4) 2_666 . . . ?
O2 Li2 O1 C45 -123.5(2) . . . . ?
O4 Li2 O1 C45 129.35(19) . . . . ?
C1 Li2 O1 C45 -177.4(3) . . . . ?
C45 O1 C1 C2 -94.83(17) . . . . ?
Li2 O1 C1 C2 87.03(17) . . . . ?
C45 O1 C1 C6 89.37(18) . . . . ?
Li2 O1 C1 C6 -88.76(17) . . . . ?
C45 O1 C1 Li2 178.13(18) . . . . ?
O1 C1 C2 C3 177.24(14) . . . . ?
C6 C1 C2 C3 -7.1(2) . . . . ?
Li2 C1 C2 C3 -136.74(14) . . . . ?
O1 C1 C2 C44 -8.6(2) . . . . ?
C6 C1 C2 C44 167.06(14) . . . . ?
Li2 C1 C2 C44 37.42(18) . . . . ?
C1 C2 C3 C4 1.9(2) . . . . ?
C44 C2 C3 C4 -172.43(15) . . . . ?
C2 C3 C4 C5 3.0(2) . . . . ?
C2 C3 C4 C7 179.74(16) . . . . ?
C3 C4 C5 C6 -2.9(2) . . . . ?
C7 C4 C5 C6 -179.73(15) . . . . ?
C4 C5 C6 C1 -1.9(2) . . . . ?
C4 C5 C6 C11 173.27(15) . . . . ?
C2 C1 C6 C5 7.1(2) . . . . ?
O1 C1 C6 C5 -177.26(14) . . . . ?
Li2 C1 C6 C5 136.08(14) . . . . ?
C2 C1 C6 C11 -168.05(14) . . . . ?
O1 C1 C6 C11 7.6(2) . . . . ?
Li2 C1 C6 C11 -39.09(19) . . . . ?
C3 C4 C7 C10 117.5(2) . . . . ?
C5 C4 C7 C10 -65.8(2) . . . . ?
C3 C4 C7 C9 -122.9(2) . . . . ?
C5 C4 C7 C9 53.8(3) . . . . ?
C3 C4 C7 C8 -1.4(3) . . . . ?
C5 C4 C7 C8 175.2(2) . . . . ?
C5 C6 C11 C13 -64.91(19) . . . . ?
C1 C6 C11 C13 110.08(17) . . . . ?
Li1 O2 C12 C13 101.06(17) . . . . ?
Li2 O2 C12 C13 2.3(4) . . . . ?
Li3 O2 C12 C13 -141.91(16) . . . . ?
Li1 O2 C12 C17 -77.72(18) . . . . ?
Li2 O2 C12 C17 -176.5(2) . . . . ?
Li3 O2 C12 C17 39.3(2) . . . . ?
Li2 O2 C12 Li1 -98.8(3) . . . . ?
Li3 O2 C12 Li1 117.03(18) . . . . ?
O2 C12 C13 C14 179.57(14) . . . . ?
C17 C12 C13 C14 -1.6(2) . . . . ?
Li1 C12 C13 C14 -129.24(15) . . . . ?
O2 C12 C13 C11 0.8(2) . . . . ?
C17 C12 C13 C11 179.65(14) . . . . ?
Li1 C12 C13 C11 52.0(2) . . . . ?
C6 C11 C13 C14 109.26(16) . . . . ?
C6 C11 C13 C12 -72.01(18) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C11 C13 C14 C15 178.96(15) . . . . ?
C13 C14 C15 C16 0.9(2) . . . . ?
C13 C14 C15 C18 -178.15(16) . . . . ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C18 C15 C16 C17 178.47(16) . . . . ?
C15 C16 C17 C12 -0.8(2) . . . . ?
C15 C16 C17 C22 177.29(15) . . . . ?
O2 C12 C17 C16 -179.27(14) . . . . ?
C13 C12 C17 C16 1.9(2) . . . . ?
Li1 C12 C17 C16 136.81(15) . . . . ?
O2 C12 C17 C22 2.7(2) . . . . ?
C13 C12 C17 C22 -176.16(14) . . . . ?
Li1 C12 C17 C22 -41.26(17) . . . . ?
C14 C15 C18 C19 -6.0(3) . . . . ?
C16 C15 C18 C19 175.0(2) . . . . ?
C14 C15 C18 C21 -128.1(2) . . . . ?
C16 C15 C18 C21 52.9(3) . . . . ?
C14 C15 C18 C20 114.1(2) . . . . ?
C16 C15 C18 C20 -65.0(3) . . . . ?
C16 C17 C22 C24 -110.48(16) . . . . ?
C12 C17 C22 C24 67.59(19) . . . . ?
Li2 O3 C23 C28 93.4(2) 2_666 . . . ?
Li3 O3 C23 C28 -36.8(2) 2_666 . . . ?
Li3 O3 C23 C28 -138.93(16) . . . . ?
Li2 O3 C23 C24 -91.2(2) 2_666 . . . ?
Li3 O3 C23 C24 138.54(16) 2_666 . . . ?
Li3 O3 C23 C24 36.4(2) . . . . ?
Li2 O3 C23 Li1 -178.99(19) 2_666 . . . ?
Li3 O3 C23 Li1 50.78(16) 2_666 . . . ?
Li3 O3 C23 Li1 -51.32(16) . . . . ?
O3 C23 C24 C25 179.01(14) . . . . ?
C28 C23 C24 C25 -5.5(2) . . . . ?
Li1 C23 C24 C25 -92.21(16) . . . . ?
O3 C23 C24 C22 -3.1(2) . . . . ?
C28 C23 C24 C22 172.41(14) . . . . ?
Li1 C23 C24 C22 85.66(16) . . . . ?
O3 C23 C24 Li1 -88.78(15) . . . . ?
C28 C23 C24 Li1 86.74(15) . . . . ?
C17 C22 C24 C25 70.17(18) . . . . ?
C17 C22 C24 C23 -107.73(16) . . . . ?
C17 C22 C24 Li1 -45.76(15) . . . . ?
C23 C24 C25 C26 2.2(2) . . . . ?
C22 C24 C25 C26 -175.73(15) . . . . ?
Li1 C24 C25 C26 -62.12(18) . . . . ?
C24 C25 C26 C27 1.1(2) . . . . ?
C24 C25 C26 C29 177.10(16) . . . . ?
C25 C26 C27 C28 -1.0(2) . . . . ?
C29 C26 C27 C28 -177.14(15) . . . . ?
C26 C27 C28 C23 -2.3(2) . . . . ?
C26 C27 C28 C33 174.56(15) . . . . ?
C26 C27 C28 Li1 62.18(19) . . . . ?
O3 C23 C28 C27 -178.99(14) . . . . ?
C24 C23 C28 C27 5.5(2) . . . . ?
Li1 C23 C28 C27 92.34(16) . . . . ?
O3 C23 C28 C33 4.2(2) . . . . ?
C24 C23 C28 C33 -171.27(14) . . . . ?
Li1 C23 C28 C33 -84.47(16) . . . . ?
O3 C23 C28 Li1 88.67(15) . . . . ?
C24 C23 C28 Li1 -86.81(15) . . . . ?
C25 C26 C29 C30 18.2(3) . . . . ?
C27 C26 C29 C30 -165.98(18) . . . . ?
C25 C26 C29 C32 138.71(19) . . . . ?
C27 C26 C29 C32 -45.4(2) . . . . ?
C25 C26 C29 C31 -102.8(2) . . . . ?
C27 C26 C29 C31 73.0(2) . . . . ?
C27 C28 C33 C35 -71.31(19) . . . . ?
C23 C28 C33 C35 105.55(17) . . . . ?
Li1 C28 C33 C35 43.92(16) . . . . ?
Li1 O4 C34 C35 76.98(17) . . . . ?
Li2 O4 C34 C35 167.0(2) . . . . ?
Li3 O4 C34 C35 -39.1(2) 2_666 . . . ?
Li1 O4 C34 C39 -101.37(17) . . . . ?
Li2 O4 C34 C39 -11.4(3) . . . . ?
Li3 O4 C34 C39 142.58(15) 2_666 . . . ?
Li2 O4 C34 Li1 90.0(3) . . . . ?
Li3 O4 C34 Li1 -116.05(18) 2_666 . . . ?
O4 C34 C35 C36 -176.98(14) . . . . ?
C39 C34 C35 C36 1.4(2) . . . . ?
Li1 C34 C35 C36 -131.09(15) . . . . ?
O4 C34 C35 C33 -0.8(2) . . . . ?
C39 C34 C35 C33 177.56(13) . . . . ?
Li1 C34 C35 C33 45.05(17) . . . . ?
C28 C33 C35 C36 106.43(17) . . . . ?
C28 C33 C35 C34 -69.73(19) . . . . ?
C34 C35 C36 C37 -0.2(2) . . . . ?
C33 C35 C36 C37 -176.38(15) . . . . ?
C35 C36 C37 C38 -1.0(3) . . . . ?
C35 C36 C37 C40 178.92(17) . . . . ?
C36 C37 C38 C39 1.0(3) . . . . ?
C40 C37 C38 C39 -178.96(17) . . . . ?
C37 C38 C39 C34 0.3(2) . . . . ?
C37 C38 C39 C44 177.06(15) . . . . ?
O4 C34 C39 C38 176.92(14) . . . . ?
C35 C34 C39 C38 -1.5(2) . . . . ?
Li1 C34 C39 C38 123.34(16) . . . . ?
O4 C34 C39 C44 0.1(2) . . . . ?
C35 C34 C39 C44 -178.25(13) . . . . ?
Li1 C34 C39 C44 -53.45(19) . . . . ?
C38 C37 C40 C42 -59.7(3) . . . . ?
C36 C37 C40 C42 120.3(3) . . . . ?
C38 C37 C40 C41 174.9(2) . . . . ?
C36 C37 C40 C41 -5.0(3) . . . . ?
C38 C37 C40 C43 58.0(3) . . . . ?
C36 C37 C40 C43 -121.9(3) . . . . ?
C38 C39 C44 C2 -101.49(17) . . . . ?
C34 C39 C44 C2 75.29(18) . . . . ?
C1 C2 C44 C39 -111.84(17) . . . . ?
C3 C2 C44 C39 62.20(19) . . . . ?
C1 O1 C45 C46 174.92(15) . . . . ?
Li2 O1 C45 C46 -7.8(3) . . . . ?
O1 C45 C46 C47 -72.9(2) . . . . ?
C48 C49 C50 C50 -174.8(4) . . . 2_656 ?
C48 C49X C50X C50X -170.1(6) . . . 2_656 ?

_refine_diff_density_max         0.659
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.060


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2038618'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_2                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Quite poor quality crystals.
;
_vrf_PLAT020_2                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.183 Report
RESPONSE: Quite poor quality crystals.
;
_vrf_PLAT026_2                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        31% Check
RESPONSE: Weakly diffracting sample and used brightest source available - SR.
;
_vrf_PLAT242_2                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C27 Check
RESPONSE: Central atom of tBu group with some possible underlying disorder which was not modelled.
;
_vrf_PLAT340_2                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01162 Ang.
RESPONSE: Quite poor quality crystals.
;
# Added during the CSD deposition process: Wednesday 03 March 2021 10:17 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H106 Li6 O18 S8, 5(C4 H8 O)'
_chemical_formula_sum            'C108 H146 Li6 O23 S8'
_chemical_formula_weight         2110.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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 -0.0001 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1181 0.1169 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.354(12)
_cell_length_b                   13.959(9)
_cell_length_c                   17.735(14)
_cell_angle_alpha                70.39(4)
_cell_angle_beta                 84.17(5)
_cell_angle_gamma                62.02(3)
_cell_volume                     2744(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5515
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      26.7

_exptl_crystal_description       plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.231
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'DLS Station I19'
_diffrn_measurement_device       
;
CrystalLogic Kappa (3 circle)
;
_diffrn_radiation_monochromator  
'double-crystal monochromator with Si 111 cryo-cooled crystals'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            27343
_diffrn_reflns_av_unetI/netI     0.2042
_diffrn_reflns_av_R_equivalents  0.1833
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         26.640
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             12071
_reflns_number_gt                3704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1150P)²] 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         12071
_refine_ls_number_parameters     707
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.2148
_refine_ls_R_factor_gt           0.1086
_refine_ls_wR_factor_ref         0.3294
_refine_ls_wR_factor_gt          0.2623
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_restrained_S_all      0.884
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.5278(9) 0.1025(10) 0.9881(6) 0.087(3) Uani 1 1 d . . . . .
Li2 Li 0.6261(13) -0.0720(15) 0.9350(8) 0.128(5) Uani 1 1 d . . . . .
Li3 Li 0.6795(10) -0.2840(11) 0.9891(6) 0.099(3) Uani 1 1 d . . . . .
O1 O 0.6195(3) 0.0672(3) 0.8992(2) 0.0767(11) Uani 1 1 d . . . . .
O2 O 0.3987(3) 0.0940(3) 0.9512(2) 0.0740(10) Uani 1 1 d . . . . .
O3 O 0.5268(3) -0.1361(3) 0.9136(2) 0.0815(11) Uani 1 1 d . . . . .
O4 O 0.7570(3) -0.1974(4) 0.9257(3) 0.0825(11) Uani 1 1 d . . . . .
C1 C 0.6387(5) 0.1407(5) 0.8401(3) 0.0666(14) Uani 1 1 d . . . . .
C2 C 0.7447(5) 0.1073(5) 0.8050(4) 0.0709(15) Uani 1 1 d . . . . .
C3 C 0.7674(5) 0.1786(6) 0.7415(4) 0.0799(17) Uani 1 1 d . . . . .
H3 H 0.839292 0.152349 0.721972 0.096 Uiso 1 1 calc R U . . .
C4 C 0.6833(6) 0.2934(6) 0.7040(4) 0.0842(18) Uani 1 1 d . . . . .
C5 C 0.5822(5) 0.3283(6) 0.7386(4) 0.0819(17) Uani 1 1 d . . . . .
H5 H 0.526236 0.403829 0.716949 0.098 Uiso 1 1 calc R U . . .
C6 C 0.5595(5) 0.2547(5) 0.8056(3) 0.0719(15) Uani 1 1 d . . . . .
C7 C 0.7066(6) 0.3748(7) 0.6306(4) 0.1022(19) Uani 1 1 d D U . . .
C8 C 0.8239(9) 0.3120(10) 0.5988(7) 0.127(4) Uani 0.739(11) 1 d D U P A 1
H8A H 0.882628 0.279249 0.640329 0.190 Uiso 0.739(11) 1 calc R U P A 1
H8B H 0.825426 0.252186 0.582740 0.190 Uiso 0.739(11) 1 calc R U P A 1
H8C H 0.836372 0.365849 0.553492 0.190 Uiso 0.739(11) 1 calc R U P A 1
C9 C 0.7124(11) 0.4678(10) 0.6560(7) 0.120(3) Uani 0.739(11) 1 d D U P A 1
H9A H 0.771283 0.431730 0.698024 0.180 Uiso 0.739(11) 1 calc R U P A 1
H9B H 0.728861 0.518449 0.610783 0.180 Uiso 0.739(11) 1 calc R U P A 1
H9C H 0.640816 0.510843 0.675083 0.180 Uiso 0.739(11) 1 calc R U P A 1
C10 C 0.6152(12) 0.4258(16) 0.5644(7) 0.153(5) Uani 0.739(11) 1 d D U P A 1
H10A H 0.630056 0.476891 0.518416 0.229 Uiso 0.739(11) 1 calc R U P A 1
H10B H 0.615255 0.365358 0.550014 0.229 Uiso 0.739(11) 1 calc R U P A 1
H10C H 0.542457 0.467606 0.582714 0.229 Uiso 0.739(11) 1 calc R U P A 1
C8X C 0.730(3) 0.324(3) 0.5622(17) 0.154(10) Uani 0.261(11) 1 d D U P A 2
H8D H 0.666892 0.313745 0.552720 0.231 Uiso 0.261(11) 1 calc R U P A 2
H8E H 0.741533 0.374928 0.514283 0.231 Uiso 0.261(11) 1 calc R U P A 2
H8F H 0.797460 0.250754 0.576916 0.231 Uiso 0.261(11) 1 calc R U P A 2
C9X C 0.800(3) 0.395(3) 0.6521(19) 0.130(8) Uani 0.261(11) 1 d D U P A 2
H9D H 0.814344 0.446404 0.605760 0.195 Uiso 0.261(11) 1 calc R U P A 2
H9E H 0.777482 0.428797 0.694137 0.195 Uiso 0.261(11) 1 calc R U P A 2
H9F H 0.868388 0.323493 0.670087 0.195 Uiso 0.261(11) 1 calc R U P A 2
C10X C 0.5983(19) 0.492(2) 0.5992(17) 0.115(8) Uani 0.261(11) 1 d D U P A 2
H10D H 0.538163 0.480783 0.585313 0.172 Uiso 0.261(11) 1 calc R U P A 2
H10E H 0.575214 0.527893 0.640200 0.172 Uiso 0.261(11) 1 calc R U P A 2
H10F H 0.614633 0.541437 0.552580 0.172 Uiso 0.261(11) 1 calc R U P A 2
S1 S 0.42786(13) 0.31445(13) 0.84581(10) 0.0749(5) Uani 1 1 d D U . . .
O5 O 0.4501(3) 0.2762(4) 0.9343(2) 0.0726(14) Uani 0.884(8) 1 d . U P B 1
O5X O 0.368(2) 0.4335(14) 0.8082(17) 0.078(10) Uani 0.116(8) 1 d D U P B 2
C11 C 0.3506(4) 0.1488(5) 0.8787(3) 0.0649(14) Uani 1 1 d . . . . .
C12 C 0.3551(4) 0.2467(5) 0.8242(3) 0.0660(14) Uani 1 1 d . . . . .
C13 C 0.2927(5) 0.3066(5) 0.7527(3) 0.0760(15) Uani 1 1 d . . . . .
H13 H 0.295121 0.373667 0.721054 0.091 Uiso 1 1 calc R U . . .
C14 C 0.2268(5) 0.2731(5) 0.7250(3) 0.0760(16) Uani 1 1 d . . . . .
C15 C 0.2246(5) 0.1755(5) 0.7730(4) 0.0785(16) Uani 1 1 d . . . . .
H15 H 0.180825 0.149758 0.756093 0.094 Uiso 1 1 calc R U . . .
C16 C 0.2867(5) 0.1120(5) 0.8480(3) 0.0701(15) Uani 1 1 d . . . . .
C17 C 0.1464(5) 0.3479(6) 0.6481(4) 0.0894(16) Uani 1 1 d D U . . .
C18 C 0.1791(9) 0.4385(10) 0.5946(5) 0.111(4) Uani 0.838(15) 1 d D U P C 1
H18A H 0.179357 0.484460 0.624365 0.167 Uiso 0.838(15) 1 calc R U P C 1
H18B H 0.253537 0.401442 0.576489 0.167 Uiso 0.838(15) 1 calc R U P C 1
H18C H 0.125146 0.486546 0.549091 0.167 Uiso 0.838(15) 1 calc R U P C 1
C19 C 0.0276(6) 0.4165(10) 0.6727(6) 0.105(3) Uani 0.838(15) 1 d D U P C 1
H19A H 0.030762 0.462360 0.701543 0.157 Uiso 0.838(15) 1 calc R U P C 1
H19B H -0.023155 0.465621 0.625640 0.157 Uiso 0.838(15) 1 calc R U P C 1
H19C H 0.000666 0.364640 0.706439 0.157 Uiso 0.838(15) 1 calc R U P C 1
C20 C 0.1455(11) 0.2751(9) 0.6030(7) 0.121(3) Uani 0.838(15) 1 d D U P C 1
H20A H 0.124781 0.218536 0.637493 0.182 Uiso 0.838(15) 1 calc R U P C 1
H20B H 0.091395 0.322604 0.557545 0.182 Uiso 0.838(15) 1 calc R U P C 1
H20C H 0.219787 0.237499 0.584943 0.182 Uiso 0.838(15) 1 calc R U P C 1
C18X C 0.228(3) 0.354(5) 0.581(2) 0.114(11) Uani 0.162(15) 1 d D U P C 2
H18D H 0.286352 0.277589 0.586394 0.171 Uiso 0.162(15) 1 calc R U P C 2
H18E H 0.186388 0.387924 0.530223 0.171 Uiso 0.162(15) 1 calc R U P C 2
H18F H 0.261212 0.399330 0.585989 0.171 Uiso 0.162(15) 1 calc R U P C 2
C19X C 0.054(4) 0.468(2) 0.640(4) 0.130(11) Uani 0.162(15) 1 d D U P C 2
H19D H 0.002776 0.465093 0.681755 0.194 Uiso 0.162(15) 1 calc R U P C 2
H19E H 0.087734 0.513842 0.644454 0.194 Uiso 0.162(15) 1 calc R U P C 2
H19F H 0.012910 0.502437 0.588688 0.194 Uiso 0.162(15) 1 calc R U P C 2
C20X C 0.091(4) 0.280(3) 0.635(2) 0.087(9) Uani 0.162(15) 1 d D U P C 2
H20D H 0.148578 0.202878 0.639808 0.131 Uiso 0.162(15) 1 calc R U P C 2
H20E H 0.036823 0.276647 0.674317 0.131 Uiso 0.162(15) 1 calc R U P C 2
H20F H 0.053278 0.316292 0.582204 0.131 Uiso 0.162(15) 1 calc R U P C 2
S2 S 0.28089(14) -0.01638(14) 0.90486(10) 0.0829(5) Uani 1 1 d D U . . .
O6 O 0.1632(4) 0.0064(4) 0.8899(3) 0.1034(19) Uani 0.914(7) 1 d . U P D 1
O6X O 0.288(3) -0.050(3) 0.9889(10) 0.069(7) Uani 0.086(7) 1 d D U P D 2
C21 C 0.4822(5) -0.1587(5) 0.8645(3) 0.0729(15) Uani 1 1 d . . . . .
C22 C 0.3654(5) -0.1069(5) 0.8490(3) 0.0749(15) Uani 1 1 d . . . . .
C23 C 0.3138(6) -0.1242(6) 0.7966(4) 0.0880(18) Uani 1 1 d . . . . .
H23 H 0.234933 -0.086283 0.789155 0.106 Uiso 1 1 calc R U . . .
C24 C 0.3781(7) -0.1987(6) 0.7537(4) 0.099(2) Uani 1 1 d . . . . .
C25 C 0.4931(6) -0.2539(6) 0.7681(4) 0.0883(18) Uani 1 1 d . . . . .
H25 H 0.537515 -0.304312 0.740550 0.106 Uiso 1 1 calc R U . . .
C26 C 0.5463(5) -0.2375(5) 0.8226(4) 0.0827(17) Uani 1 1 d . . . . .
C27 C 0.3214(8) -0.2180(8) 0.6912(6) 0.122(3) Uani 1 1 d . . . . .
C28 C 0.2020(10) -0.1353(13) 0.6703(8) 0.235(7) Uani 1 1 d . . . . .
H28A H 0.159318 -0.144388 0.716765 0.353 Uiso 1 1 calc R U . . .
H28B H 0.173891 -0.148134 0.628806 0.353 Uiso 1 1 calc R U . . .
H28C H 0.193897 -0.058885 0.651546 0.353 Uiso 1 1 calc R U . . .
C29 C 0.3750(12) -0.1945(13) 0.6122(6) 0.202(6) Uani 1 1 d . . . . .
H29A H 0.332744 -0.193344 0.570955 0.302 Uiso 1 1 calc R U . . .
H29B H 0.452013 -0.253661 0.617027 0.302 Uiso 1 1 calc R U . . .
H29C H 0.374128 -0.121444 0.598557 0.302 Uiso 1 1 calc R U . . .
C30 C 0.3457(11) -0.3351(9) 0.7157(7) 0.202(6) Uani 1 1 d . . . . .
H30A H 0.344882 -0.355628 0.669315 0.303 Uiso 1 1 calc R U . . .
H30B H 0.289375 -0.346133 0.750468 0.303 Uiso 1 1 calc R U . . .
H30C H 0.419408 -0.382620 0.743778 0.303 Uiso 1 1 calc R U . . .
S3 S 0.69157(15) -0.32788(15) 0.84062(12) 0.0899(5) Uani 1 1 d D U . . .
O7 O 0.7135(4) -0.3832(4) 0.9255(3) 0.0836(16) Uani 0.816(8) 1 d . U P E 1
O7X O 0.7260(14) -0.4041(13) 0.7968(11) 0.065(5) Uani 0.184(8) 1 d D U P E 2
C31 C 0.7792(4) -0.1841(5) 0.8508(4) 0.0705(15) Uani 1 1 d . . . . .
C32 C 0.7578(5) -0.2376(5) 0.8048(4) 0.0785(16) Uani 1 1 d . . . . .
C33 C 0.7882(5) -0.2268(5) 0.7267(4) 0.0808(17) Uani 1 1 d . . . . .
H33 H 0.774114 -0.266172 0.699430 0.097 Uiso 1 1 calc R U . . .
C34 C 0.8388(5) -0.1588(7) 0.6884(4) 0.0937(19) Uani 1 1 d . . . . .
C35 C 0.8582(5) -0.1023(6) 0.7306(4) 0.0872(18) Uani 1 1 d . . . . .
H35 H 0.893029 -0.056391 0.706673 0.105 Uiso 1 1 calc R U . . .
C36 C 0.8263(5) -0.1130(5) 0.8089(4) 0.0745(15) Uani 1 1 d . . . . .
C37 C 0.8738(6) -0.1490(7) 0.5997(4) 0.101(2) Uani 1 1 d . . . . .
C38 C 0.7790(9) -0.1302(11) 0.5509(4) 0.158(4) Uani 1 1 d . . . . .
H38A H 0.765408 -0.195722 0.570824 0.237 Uiso 1 1 calc R U . . .
H38B H 0.798260 -0.119460 0.496023 0.237 Uiso 1 1 calc R U . . .
H38C H 0.711807 -0.063100 0.553976 0.237 Uiso 1 1 calc R U . . .
C39 C 0.9815(8) -0.2592(9) 0.6034(6) 0.167(4) Uani 1 1 d . . . . .
H39A H 1.004876 -0.256987 0.550147 0.250 Uiso 1 1 calc R U . . .
H39B H 0.966820 -0.323692 0.627650 0.250 Uiso 1 1 calc R U . . .
H39C H 1.040591 -0.266491 0.634915 0.250 Uiso 1 1 calc R U . . .
C40 C 0.8994(9) -0.0490(9) 0.5641(5) 0.147(3) Uani 1 1 d . . . . .
H40A H 0.834592 0.020093 0.566979 0.221 Uiso 1 1 calc R U . . .
H40B H 0.916207 -0.041001 0.509085 0.221 Uiso 1 1 calc R U . . .
H40C H 0.963648 -0.062311 0.593684 0.221 Uiso 1 1 calc R U . . .
S4 S 0.85391(13) -0.03302(15) 0.85644(11) 0.0876(5) Uani 1 1 d D U . . .
O8 O 0.9609(4) -0.0322(5) 0.8304(3) 0.099(2) Uani 0.819(9) 1 d D U P F 1
O8X O 0.860(2) -0.076(2) 0.9392(9) 0.105(8) Uani 0.181(9) 1 d D U P F 2
O9 O 0.7999(4) -0.4022(5) 1.0759(3) 0.1160(16) Uani 1 1 d . . . . .
C41 C 0.8261(8) -0.5214(8) 1.1018(6) 0.143(3) Uani 1 1 d . . . . .
H41A H 0.764009 -0.531803 1.130079 0.172 Uiso 1 1 calc R U . . .
H41B H 0.837750 -0.547469 1.055842 0.172 Uiso 1 1 calc R U . . .
C42 C 0.9244(9) -0.5832(9) 1.1522(8) 0.182(5) Uani 1 1 d . . . . .
H42A H 0.971524 -0.656762 1.144377 0.219 Uiso 1 1 calc R U . . .
H42B H 0.905899 -0.596557 1.207867 0.219 Uiso 1 1 calc R U . . .
C43 C 0.9853(8) -0.5102(9) 1.1298(7) 0.158(4) Uani 1 1 d . . . . .
H43A H 1.019743 -0.514688 1.177328 0.189 Uiso 1 1 calc R U . . .
H43B H 1.044237 -0.535462 1.093763 0.189 Uiso 1 1 calc R U . . .
C44 C 0.8981(6) -0.3941(7) 1.0906(5) 0.113(2) Uani 1 1 d . . . . .
H44A H 0.881312 -0.347590 1.124869 0.136 Uiso 1 1 calc R U . . .
H44B H 0.923260 -0.359217 1.040594 0.136 Uiso 1 1 calc R U . . .
O10 O 0.5256(6) 0.0552(6) 0.7014(4) 0.160(2) Uani 1 1 d D U . . .
C45 C 0.4737(8) 0.0237(8) 0.6453(6) 0.143(3) Uani 1 1 d D U . . .
H45A H 0.524029 -0.053793 0.645165 0.171 Uiso 0.61(2) 1 calc R U P G 1
H45B H 0.401085 0.027995 0.663170 0.171 Uiso 0.61(2) 1 calc R U P G 1
H45C H 0.518051 -0.057028 0.650916 0.171 Uiso 0.39(2) 1 calc R U P G 2
H45D H 0.396303 0.039247 0.657857 0.171 Uiso 0.39(2) 1 calc R U P G 2
C46 C 0.459(3) 0.104(3) 0.5668(8) 0.138(4) Uani 0.61(2) 1 d D U P G 1
H46A H 0.517287 0.067934 0.533692 0.166 Uiso 0.61(2) 1 calc R U P G 1
H46B H 0.385477 0.130017 0.541999 0.166 Uiso 0.61(2) 1 calc R U P G 1
C47 C 0.4673(16) 0.1972(14) 0.5727(8) 0.129(4) Uani 0.61(2) 1 d D U P G 1
H47A H 0.393621 0.254445 0.581094 0.155 Uiso 0.61(2) 1 calc R U P G 1
H47B H 0.494877 0.232355 0.524117 0.155 Uiso 0.61(2) 1 calc R U P G 1
C48 C 0.5462(8) 0.1519(8) 0.6404(5) 0.130(2) Uani 1 1 d D U . . .
H48A H 0.532035 0.211016 0.663131 0.156 Uiso 0.61(2) 1 calc R U P G 1
H48B H 0.623845 0.121798 0.624642 0.156 Uiso 0.61(2) 1 calc R U P G 1
H48C H 0.487944 0.225832 0.642688 0.156 Uiso 0.39(2) 1 calc R U P G 2
H48D H 0.619460 0.143162 0.653491 0.156 Uiso 0.39(2) 1 calc R U P G 2
C46X C 0.476(6) 0.094(4) 0.5653(10) 0.135(4) Uani 0.39(2) 1 d D U P G 2
H46C H 0.506179 0.046936 0.530717 0.162 Uiso 0.39(2) 1 calc R U P G 2
H46D H 0.399269 0.152344 0.544657 0.162 Uiso 0.39(2) 1 calc R U P G 2
C47X C 0.544(3) 0.147(2) 0.5644(9) 0.125(4) Uani 0.39(2) 1 d D U P G 2
H47C H 0.619908 0.102406 0.550535 0.150 Uiso 0.39(2) 1 calc R U P G 2
H47D H 0.511375 0.223426 0.525332 0.150 Uiso 0.39(2) 1 calc R U P G 2


_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 1.940(12) 2_657 ?
Li1 O1 1.947(12) . ?
Li1 O2 1.973(10) . ?
Li1 O5 2.038(12) . ?
Li1 O6X 2.25(4) 2_657 ?
Li2 O1 1.791(17) . ?
Li2 O4 1.847(18) . ?
Li2 O2 1.956(14) 2_657 ?
Li2 O3 2.037(15) . ?
Li2 C31 2.609(17) . ?
Li3 O7 1.936(14) . ?
Li3 O4 1.955(12) . ?
Li3 O9 1.996(12) . ?
Li3 O5 2.072(12) 2_657 ?
Li3 O3 2.228(12) . ?
O1 C1 1.299(6) . ?
O2 C11 1.302(6) . ?
O3 C21 1.295(6) . ?
O4 C31 1.301(7) . ?
C1 C6 1.387(8) . ?
C1 C2 1.416(7) . ?
C2 C3 1.345(8) . ?
C2 S4 1.786(6) . ?
C3 C4 1.421(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(8) . ?
C4 C7 1.529(8) . ?
C5 C6 1.400(8) . ?
C5 H5 0.9300 . ?
C6 S1 1.751(6) . ?
C7 C10 1.513(10) . ?
C7 C9X 1.516(17) . ?
C7 C8X 1.540(16) . ?
C7 C9 1.546(12) . ?
C7 C8 1.551(10) . ?
C7 C10X 1.556(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8X H8D 0.9600 . ?
C8X H8E 0.9600 . ?
C8X H8F 0.9600 . ?
C9X H9D 0.9600 . ?
C9X H9E 0.9600 . ?
C9X H9F 0.9600 . ?
C10X H10D 0.9600 . ?
C10X H10E 0.9600 . ?
C10X H10F 0.9600 . ?
S1 O5X 1.401(16) . ?
S1 O5 1.491(4) . ?
S1 C12 1.780(5) . ?
C11 C12 1.408(7) . ?
C11 C16 1.409(7) . ?
C12 C13 1.361(7) . ?
C13 C14 1.364(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.356(8) . ?
C14 C17 1.546(8) . ?
C15 C16 1.408(8) . ?
C15 H15 0.9300 . ?
C16 S2 1.770(6) . ?
C17 C20 1.494(10) . ?
C17 C19X 1.52(2) . ?
C17 C18 1.523(9) . ?
C17 C18X 1.529(16) . ?
C17 C19 1.530(10) . ?
C17 C20X 1.536(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18X H18D 0.9600 . ?
C18X H18E 0.9600 . ?
C18X H18F 0.9600 . ?
C19X H19D 0.9600 . ?
C19X H19E 0.9600 . ?
C19X H19F 0.9600 . ?
C20X H20D 0.9600 . ?
C20X H20E 0.9600 . ?
C20X H20F 0.9600 . ?
S2 O6X 1.404(17) . ?
S2 O6 1.483(5) . ?
S2 C22 1.768(6) . ?
C21 C22 1.387(8) . ?
C21 C26 1.426(8) . ?
C22 C23 1.354(8) . ?
C23 C24 1.400(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(9) . ?
C24 C27 1.561(10) . ?
C25 C26 1.390(8) . ?
C25 H25 0.9300 . ?
C26 S3 1.736(7) . ?
C27 C30 1.422(12) . ?
C27 C28 1.455(13) . ?
C27 C29 1.513(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
S3 O7X 1.404(14) . ?
S3 O7 1.431(5) . ?
S3 C32 1.781(6) . ?
C31 C36 1.389(8) . ?
C31 C32 1.400(8) . ?
C32 C33 1.381(8) . ?
C33 C34 1.376(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(9) . ?
C34 C37 1.576(10) . ?
C35 C36 1.390(8) . ?
C35 H35 0.9300 . ?
C36 S4 1.781(6) . ?
C37 C38 1.476(10) . ?
C37 C40 1.508(11) . ?
C37 C39 1.521(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
S4 O8X 1.382(16) . ?
S4 O8 1.460(5) . ?
O9 C44 1.424(7) . ?
O9 C41 1.441(10) . ?
C41 C42 1.387(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.517(13) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.450(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
O10 C48 1.541(9) . ?
O10 C45 1.544(9) . ?
C45 C46 1.427(13) . ?
C45 C46X 1.436(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C45 H45D 0.9700 . ?
C46 C47 1.39(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.441(12) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C47X 1.378(14) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C48 H48D 0.9700 . ?
C46X C47X 1.41(2) . ?
C46X H46C 0.9700 . ?
C46X H46D 0.9700 . ?
C47X H47C 0.9700 . ?
C47X H47D 0.9700 . ?

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 O1 164.4(6) 2_657 . ?
O3 Li1 O2 100.7(5) 2_657 . ?
O1 Li1 O2 94.9(5) . . ?
O3 Li1 O5 85.2(5) 2_657 . ?
O1 Li1 O5 95.9(5) . . ?
O2 Li1 O5 90.5(5) . . ?
O3 Li1 O6X 97.8(7) 2_657 2_657 ?
O1 Li1 O6X 66.9(7) . 2_657 ?
O2 Li1 O6X 156.0(10) . 2_657 ?
O5 Li1 O6X 106.2(9) . 2_657 ?
O1 Li2 O4 119.5(8) . . ?
O1 Li2 O2 102.4(8) . 2_657 ?
O4 Li2 O2 108.7(7) . 2_657 ?
O1 Li2 O3 133.7(8) . . ?
O4 Li2 O3 91.6(7) . . ?
O2 Li2 O3 97.9(6) 2_657 . ?
O1 Li2 C31 103.7(6) . . ?
O4 Li2 C31 27.8(3) . . ?
O2 Li2 C31 136.5(8) 2_657 . ?
O3 Li2 C31 88.5(6) . . ?
O7 Li3 O4 96.9(5) . . ?
O7 Li3 O9 94.7(6) . . ?
O4 Li3 O9 100.7(5) . . ?
O7 Li3 O5 115.6(6) . 2_657 ?
O4 Li3 O5 143.7(8) . 2_657 ?
O9 Li3 O5 92.7(5) . 2_657 ?
O7 Li3 O3 96.6(5) . . ?
O4 Li3 O3 83.3(5) . . ?
O9 Li3 O3 167.4(7) . . ?
O5 Li3 O3 77.5(4) 2_657 . ?
C1 O1 Li2 145.5(6) . . ?
C1 O1 Li1 125.0(5) . . ?
Li2 O1 Li1 88.6(6) . . ?
C11 O2 Li2 144.8(6) . 2_657 ?
C11 O2 Li1 123.7(4) . . ?
Li2 O2 Li1 78.1(5) 2_657 . ?
C11 O2 Li1 123.8(4) . 2_657 ?
Li2 O2 Li1 75.0(6) 2_657 2_657 ?
Li1 O2 Li1 95.0(4) . 2_657 ?
C21 O3 Li1 130.1(5) . 2_657 ?
C21 O3 Li2 150.3(5) . . ?
Li1 O3 Li2 77.0(5) 2_657 . ?
C21 O3 Li3 115.8(5) . . ?
Li1 O3 Li3 86.0(5) 2_657 . ?
Li2 O3 Li3 72.9(6) . . ?
C31 O4 Li2 110.8(5) . . ?
C31 O4 Li3 126.2(5) . . ?
Li2 O4 Li3 83.7(6) . . ?
O1 C1 C6 124.2(5) . . ?
O1 C1 C2 121.0(5) . . ?
C6 C1 C2 114.9(5) . . ?
C3 C2 C1 123.4(6) . . ?
C3 C2 S4 120.7(5) . . ?
C1 C2 S4 115.6(4) . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 116.4(5) . . ?
C5 C4 C7 121.7(6) . . ?
C3 C4 C7 121.9(6) . . ?
C4 C5 C6 122.4(6) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 121.8(6) . . ?
C1 C6 S1 121.4(4) . . ?
C5 C6 S1 116.8(5) . . ?
C10 C7 C4 109.6(7) . . ?
C9X C7 C4 110.1(12) . . ?
C9X C7 C8X 115.2(16) . . ?
C4 C7 C8X 107.3(16) . . ?
C10 C7 C9 112.3(9) . . ?
C4 C7 C9 108.6(6) . . ?
C10 C7 C8 108.7(9) . . ?
C4 C7 C8 111.7(7) . . ?
C9 C7 C8 105.9(8) . . ?
C9X C7 C10X 108.6(16) . . ?
C4 C7 C10X 111.1(11) . . ?
C8X C7 C10X 104.5(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8X H8D 109.5 . . ?
C7 C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7 C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7 C9X H9D 109.5 . . ?
C7 C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7 C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7 C10X H10D 109.5 . . ?
C7 C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7 C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
O5X S1 C6 111.7(12) . . ?
O5 S1 C6 107.0(3) . . ?
O5X S1 C12 109.8(14) . . ?
O5 S1 C12 109.1(2) . . ?
C6 S1 C12 103.2(3) . . ?
O5X S1 Li1 153.7(13) . . ?
C6 S1 Li1 85.5(3) . . ?
C12 S1 Li1 83.8(3) . . ?
S1 O5 Li1 114.2(4) . . ?
S1 O5 Li3 120.9(4) . 2_657 ?
Li1 O5 Li3 87.8(5) . 2_657 ?
O2 C11 C12 126.0(5) . . ?
O2 C11 C16 120.5(5) . . ?
C12 C11 C16 113.5(5) . . ?
C13 C12 C11 122.5(5) . . ?
C13 C12 S1 113.0(4) . . ?
C11 C12 S1 124.1(4) . . ?
C12 C13 C14 123.3(5) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 116.6(5) . . ?
C15 C14 C17 120.0(5) . . ?
C13 C14 C17 123.0(5) . . ?
C14 C15 C16 121.7(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 121.9(5) . . ?
C15 C16 S2 118.1(4) . . ?
C11 C16 S2 119.9(4) . . ?
C20 C17 C18 110.5(7) . . ?
C19X C17 C18X 109.2(19) . . ?
C20 C17 C19 111.3(7) . . ?
C18 C17 C19 104.6(7) . . ?
C19X C17 C20X 108.4(18) . . ?
C18X C17 C20X 107(2) . . ?
C20 C17 C14 110.8(7) . . ?
C19X C17 C14 121(2) . . ?
C18 C17 C14 111.3(5) . . ?
C18X C17 C14 103.4(17) . . ?
C19 C17 C14 108.1(6) . . ?
C20X C17 C14 107.6(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18X H18D 109.5 . . ?
C17 C18X H18E 109.5 . . ?
H18D C18X H18E 109.5 . . ?
C17 C18X H18F 109.5 . . ?
H18D C18X H18F 109.5 . . ?
H18E C18X H18F 109.5 . . ?
C17 C19X H19D 109.5 . . ?
C17 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C17 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C17 C20X H20D 109.5 . . ?
C17 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C17 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
O6X S2 C22 124.2(17) . . ?
O6 S2 C22 105.0(3) . . ?
O6X S2 C16 119.2(13) . . ?
O6 S2 C16 105.5(3) . . ?
C22 S2 C16 100.4(3) . . ?
O6 S2 Li1 150.8(3) . 2_657 ?
C22 S2 Li1 90.8(3) . 2_657 ?
C16 S2 Li1 95.3(3) . 2_657 ?
S2 O6X Li1 100.3(17) . 2_657 ?
O3 C21 C22 121.6(6) . . ?
O3 C21 C26 124.0(5) . . ?
C22 C21 C26 114.4(5) . . ?
C23 C22 C21 124.4(6) . . ?
C23 C22 S2 119.1(5) . . ?
C21 C22 S2 116.4(4) . . ?
C22 C23 C24 120.6(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 117.4(6) . . ?
C25 C24 C27 120.8(7) . . ?
C23 C24 C27 121.8(7) . . ?
C24 C25 C26 122.2(7) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 121.0(6) . . ?
C25 C26 S3 114.9(5) . . ?
C21 C26 S3 123.9(5) . . ?
C30 C27 C28 115.1(9) . . ?
C30 C27 C29 106.4(10) . . ?
C28 C27 C29 102.7(10) . . ?
C30 C27 C24 109.8(7) . . ?
C28 C27 C24 113.7(8) . . ?
C29 C27 C24 108.4(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7X S3 C26 109.7(7) . . ?
O7 S3 C26 107.2(3) . . ?
O7X S3 C32 109.0(7) . . ?
O7 S3 C32 110.7(3) . . ?
C26 S3 C32 106.1(3) . . ?
O7X S3 Li3 151.0(8) . . ?
C26 S3 Li3 88.6(3) . . ?
C32 S3 Li3 86.1(3) . . ?
S3 O7 Li3 116.2(4) . . ?
O4 C31 C36 121.9(5) . . ?
O4 C31 C32 124.3(5) . . ?
C36 C31 C32 113.8(6) . . ?
C36 C31 Li2 105.6(5) . . ?
C32 C31 Li2 122.7(5) . . ?
C33 C32 C31 123.0(6) . . ?
C33 C32 S3 113.0(5) . . ?
C31 C32 S3 124.0(5) . . ?
C34 C33 C32 121.2(6) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 117.6(6) . . ?
C35 C34 C37 122.1(7) . . ?
C33 C34 C37 120.3(7) . . ?
C34 C35 C36 120.6(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 123.6(6) . . ?
C31 C36 S4 120.2(5) . . ?
C35 C36 S4 116.2(5) . . ?
C38 C37 C40 108.8(8) . . ?
C38 C37 C39 112.9(8) . . ?
C40 C37 C39 108.8(7) . . ?
C38 C37 C34 109.2(6) . . ?
C40 C37 C34 110.2(7) . . ?
C39 C37 C34 107.0(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O8X S4 C36 113.2(10) . . ?
O8 S4 C36 108.8(3) . . ?
O8X S4 C2 119.9(12) . . ?
O8 S4 C2 105.7(3) . . ?
C36 S4 C2 99.2(3) . . ?
C44 O9 C41 109.1(6) . . ?
C44 O9 Li3 123.2(6) . . ?
C41 O9 Li3 121.5(6) . . ?
C42 C41 O9 107.5(9) . . ?
C42 C41 H41A 110.2 . . ?
O9 C41 H41A 110.2 . . ?
C42 C41 H41B 110.2 . . ?
O9 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 C43 105.8(9) . . ?
C41 C42 H42A 110.6 . . ?
C43 C42 H42A 110.6 . . ?
C41 C42 H42B 110.6 . . ?
C43 C42 H42B 110.6 . . ?
H42A C42 H42B 108.7 . . ?
C44 C43 C42 105.2(7) . . ?
C44 C43 H43A 110.7 . . ?
C42 C43 H43A 110.7 . . ?
C44 C43 H43B 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
O9 C44 C43 106.9(7) . . ?
O9 C44 H44A 110.3 . . ?
C43 C44 H44A 110.3 . . ?
O9 C44 H44B 110.3 . . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C48 O10 C45 100.8(6) . . ?
C46 C45 O10 107.1(8) . . ?
C46X C45 O10 106.1(9) . . ?
C46 C45 H45A 110.3 . . ?
O10 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
O10 C45 H45B 110.3 . . ?
H45A C45 H45B 108.5 . . ?
C46X C45 H45C 110.5 . . ?
O10 C45 H45C 110.5 . . ?
C46X C45 H45D 110.5 . . ?
O10 C45 H45D 110.5 . . ?
H45C C45 H45D 108.7 . . ?
C47 C46 C45 109.0(12) . . ?
C47 C46 H46A 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C46 C47 C48 106.0(14) . . ?
C46 C47 H47A 110.5 . . ?
C48 C47 H47A 110.5 . . ?
C46 C47 H47B 110.5 . . ?
C48 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
C47X C48 O10 109.4(9) . . ?
C47 C48 O10 105.3(8) . . ?
C47 C48 H48A 110.7 . . ?
O10 C48 H48A 110.7 . . ?
C47 C48 H48B 110.7 . . ?
O10 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
C47X C48 H48C 109.8 . . ?
O10 C48 H48C 109.8 . . ?
C47X C48 H48D 109.8 . . ?
O10 C48 H48D 109.8 . . ?
H48C C48 H48D 108.2 . . ?
C47X C46X C45 110.7(14) . . ?
C47X C46X H46C 109.5 . . ?
C45 C46X H46C 109.5 . . ?
C47X C46X H46D 109.5 . . ?
C45 C46X H46D 109.5 . . ?
H46C C46X H46D 108.1 . . ?
C48 C47X C46X 106.8(15) . . ?
C48 C47X H47C 110.4 . . ?
C46X C47X H47C 110.4 . . ?
C48 C47X H47D 110.4 . . ?
C46X C47X H47D 110.4 . . ?
H47C C47X H47D 108.6 . . ?

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
O4 Li2 O1 C1 47.5(14) . . . . ?
O2 Li2 O1 C1 167.6(6) 2_657 . . . ?
O3 Li2 O1 C1 -78.4(16) . . . . ?
Li1 Li2 O1 C1 -140.4(8) 2_657 . . . ?
Li3 Li2 O1 C1 74(4) . . . . ?
C31 Li2 O1 C1 22.8(12) . . . . ?
Li1 Li2 O1 C1 -167.9(10) . . . . ?
O4 Li2 O1 Li1 -144.6(8) . . . . ?
O2 Li2 O1 Li1 -24.5(6) 2_657 . . . ?
O3 Li2 O1 Li1 89.5(11) . . . . ?
Li1 Li2 O1 Li1 27.6(8) 2_657 . . . ?
Li3 Li2 O1 Li1 -118(4) . . . . ?
C31 Li2 O1 Li1 -169.3(5) . . . . ?
O1 Li2 O4 C31 -60.5(9) . . . . ?
O2 Li2 O4 C31 -177.4(6) 2_657 . . . ?
O3 Li2 O4 C31 83.7(6) . . . . ?
O1 Li2 O4 Li3 173.1(8) . . . . ?
O2 Li2 O4 Li3 56.2(7) 2_657 . . . ?
O3 Li2 O4 Li3 -42.8(5) . . . . ?
Li1 Li2 O4 Li3 0.8(7) 2_657 . . . ?
C31 Li2 O4 Li3 -126.5(5) . . . . ?
Li1 Li2 O4 Li3 116.2(14) . . . . ?
Li2 O1 C1 C6 128.8(10) . . . . ?
Li1 O1 C1 C6 -36.4(8) . . . . ?
Li2 O1 C1 C2 -50.0(12) . . . . ?
Li1 O1 C1 C2 144.8(5) . . . . ?
O1 C1 C2 C3 177.1(5) . . . . ?
C6 C1 C2 C3 -1.8(8) . . . . ?
O1 C1 C2 S4 -9.1(7) . . . . ?
C6 C1 C2 S4 172.0(4) . . . . ?
C1 C2 C3 C4 -1.7(9) . . . . ?
S4 C2 C3 C4 -175.2(4) . . . . ?
C2 C3 C4 C5 3.9(9) . . . . ?
C2 C3 C4 C7 -178.5(6) . . . . ?
C3 C4 C5 C6 -2.6(9) . . . . ?
C7 C4 C5 C6 179.8(5) . . . . ?
O1 C1 C6 C5 -175.8(5) . . . . ?
C2 C1 C6 C5 3.1(8) . . . . ?
O1 C1 C6 S1 6.2(7) . . . . ?
C2 C1 C6 S1 -175.0(4) . . . . ?
C4 C5 C6 C1 -0.9(9) . . . . ?
C4 C5 C6 S1 177.2(5) . . . . ?
C5 C4 C7 C10 -55.1(12) . . . . ?
C3 C4 C7 C10 127.5(10) . . . . ?
C5 C4 C7 C9X 114.8(17) . . . . ?
C3 C4 C7 C9X -62.7(18) . . . . ?
C5 C4 C7 C8X -119.2(17) . . . . ?
C3 C4 C7 C8X 63.4(17) . . . . ?
C5 C4 C7 C9 67.9(9) . . . . ?
C3 C4 C7 C9 -109.5(8) . . . . ?
C5 C4 C7 C8 -175.6(8) . . . . ?
C3 C4 C7 C8 6.9(10) . . . . ?
C5 C4 C7 C10X -5.5(18) . . . . ?
C3 C4 C7 C10X 177.0(17) . . . . ?
C1 C6 S1 O5X 172.1(15) . . . . ?
C5 C6 S1 O5X -6.0(15) . . . . ?
C1 C6 S1 O5 45.1(5) . . . . ?
C5 C6 S1 O5 -133.0(4) . . . . ?
C1 C6 S1 C12 -70.0(5) . . . . ?
C5 C6 S1 C12 111.9(4) . . . . ?
C1 C6 S1 Li1 12.6(5) . . . . ?
C5 C6 S1 Li1 -165.5(5) . . . . ?
C6 S1 O5 Li1 -59.1(4) . . . . ?
C12 S1 O5 Li1 51.9(4) . . . . ?
C6 S1 O5 Li3 -161.8(5) . . . 2_657 ?
C12 S1 O5 Li3 -50.8(5) . . . 2_657 ?
Li1 S1 O5 Li3 -102.7(6) . . . 2_657 ?
Li2 O2 C11 C12 99.8(11) 2_657 . . . ?
Li1 O2 C11 C12 -21.3(9) . . . . ?
Li1 O2 C11 C12 -146.2(5) 2_657 . . . ?
Li2 O2 C11 C16 -80.0(11) 2_657 . . . ?
Li1 O2 C11 C16 158.9(6) . . . . ?
Li1 O2 C11 C16 34.0(7) 2_657 . . . ?
O2 C11 C12 C13 -172.8(5) . . . . ?
C16 C11 C12 C13 7.0(8) . . . . ?
O2 C11 C12 S1 -0.6(8) . . . . ?
C16 C11 C12 S1 179.3(4) . . . . ?
O5X S1 C12 C13 28.2(13) . . . . ?
O5 S1 C12 C13 155.4(4) . . . . ?
C6 S1 C12 C13 -91.1(5) . . . . ?
Li1 S1 C12 C13 -175.0(5) . . . . ?
O5X S1 C12 C11 -144.7(13) . . . . ?
O5 S1 C12 C11 -17.5(5) . . . . ?
C6 S1 C12 C11 96.0(5) . . . . ?
Li1 S1 C12 C11 12.1(5) . . . . ?
C11 C12 C13 C14 -4.6(9) . . . . ?
S1 C12 C13 C14 -177.7(5) . . . . ?
C12 C13 C14 C15 0.7(9) . . . . ?
C12 C13 C14 C17 173.3(6) . . . . ?
C13 C14 C15 C16 0.3(9) . . . . ?
C17 C14 C15 C16 -172.6(6) . . . . ?
C14 C15 C16 C11 2.8(9) . . . . ?
C14 C15 C16 S2 -178.3(5) . . . . ?
O2 C11 C16 C15 173.7(5) . . . . ?
C12 C11 C16 C15 -6.1(8) . . . . ?
O2 C11 C16 S2 -5.2(7) . . . . ?
C12 C11 C16 S2 175.0(4) . . . . ?
C15 C14 C17 C20 -44.9(10) . . . . ?
C13 C14 C17 C20 142.7(8) . . . . ?
C15 C14 C17 C19X 115(3) . . . . ?
C13 C14 C17 C19X -57(3) . . . . ?
C15 C14 C17 C18 -168.3(8) . . . . ?
C13 C14 C17 C18 19.4(10) . . . . ?
C15 C14 C17 C18X -123(3) . . . . ?
C13 C14 C17 C18X 65(3) . . . . ?
C15 C14 C17 C19 77.3(9) . . . . ?
C13 C14 C17 C19 -95.1(8) . . . . ?
C15 C14 C17 C20X -10(2) . . . . ?
C13 C14 C17 C20X 178(2) . . . . ?
C15 C16 S2 O6X -147.8(19) . . . . ?
C11 C16 S2 O6X 31(2) . . . . ?
C15 C16 S2 O6 -35.9(5) . . . . ?
C11 C16 S2 O6 143.0(5) . . . . ?
C15 C16 S2 C22 72.9(5) . . . . ?
C11 C16 S2 C22 -108.1(5) . . . . ?
C15 C16 S2 Li1 164.8(5) . . . 2_657 ?
C11 C16 S2 Li1 -16.3(5) . . . 2_657 ?
C22 S2 O6X Li1 57.8(16) . . . 2_657 ?
C16 S2 O6X Li1 -71.3(19) . . . 2_657 ?
Li1 O3 C21 C22 35.0(9) 2_657 . . . ?
Li2 O3 C21 C22 -116.5(12) . . . . ?
Li3 O3 C21 C22 142.7(5) . . . . ?
Li1 O3 C21 C26 -144.6(6) 2_657 . . . ?
Li2 O3 C21 C26 64.0(14) . . . . ?
Li3 O3 C21 C26 -36.9(7) . . . . ?
O3 C21 C22 C23 177.9(5) . . . . ?
C26 C21 C22 C23 -2.5(8) . . . . ?
O3 C21 C22 S2 -4.2(7) . . . . ?
C26 C21 C22 S2 175.4(4) . . . . ?
O6X S2 C22 C23 124.0(15) . . . . ?
O6 S2 C22 C23 9.8(5) . . . . ?
C16 S2 C22 C23 -99.5(5) . . . . ?
Li1 S2 C22 C23 165.0(5) 2_657 . . . ?
O6X S2 C22 C21 -54.0(16) . . . . ?
O6 S2 C22 C21 -168.2(4) . . . . ?
C16 S2 C22 C21 82.5(5) . . . . ?
Li1 S2 C22 C21 -13.1(5) 2_657 . . . ?
C21 C22 C23 C24 0.2(9) . . . . ?
S2 C22 C23 C24 -177.6(5) . . . . ?
C22 C23 C24 C25 1.4(9) . . . . ?
C22 C23 C24 C27 -178.3(6) . . . . ?
C23 C24 C25 C26 -0.5(10) . . . . ?
C27 C24 C25 C26 179.2(6) . . . . ?
C24 C25 C26 C21 -1.9(10) . . . . ?
C24 C25 C26 S3 173.0(5) . . . . ?
O3 C21 C26 C25 -177.2(5) . . . . ?
C22 C21 C26 C25 3.2(8) . . . . ?
O3 C21 C26 S3 8.5(8) . . . . ?
C22 C21 C26 S3 -171.1(4) . . . . ?
C25 C24 C27 C30 62.0(12) . . . . ?
C23 C24 C27 C30 -118.3(10) . . . . ?
C25 C24 C27 C28 -167.5(9) . . . . ?
C23 C24 C27 C28 12.2(13) . . . . ?
C25 C24 C27 C29 -53.9(11) . . . . ?
C23 C24 C27 C29 125.8(9) . . . . ?
C25 C26 S3 O7X -1.9(9) . . . . ?
C21 C26 S3 O7X 172.7(8) . . . . ?
C25 C26 S3 O7 -126.1(5) . . . . ?
C21 C26 S3 O7 48.5(6) . . . . ?
C25 C26 S3 C32 115.6(5) . . . . ?
C21 C26 S3 C32 -69.8(6) . . . . ?
C25 C26 S3 Li3 -158.9(5) . . . . ?
C21 C26 S3 Li3 15.8(5) . . . . ?
C26 S3 O7 Li3 -63.2(5) . . . . ?
C32 S3 O7 Li3 52.0(5) . . . . ?
Li2 O4 C31 C36 76.9(7) . . . . ?
Li3 O4 C31 C36 174.5(6) . . . . ?
Li2 O4 C31 C32 -102.4(8) . . . . ?
Li3 O4 C31 C32 -4.8(9) . . . . ?
Li3 O4 C31 Li2 97.6(8) . . . . ?
O4 C31 C32 C33 -176.3(5) . . . . ?
C36 C31 C32 C33 4.3(8) . . . . ?
Li2 C31 C32 C33 133.5(7) . . . . ?
O4 C31 C32 S3 2.5(9) . . . . ?
C36 C31 C32 S3 -176.8(4) . . . . ?
Li2 C31 C32 S3 -47.6(8) . . . . ?
O7X S3 C32 C33 24.4(9) . . . . ?
O7 S3 C32 C33 150.5(4) . . . . ?
C26 S3 C32 C33 -93.6(5) . . . . ?
Li3 S3 C32 C33 179.0(5) . . . . ?
O7X S3 C32 C31 -154.5(9) . . . . ?
O7 S3 C32 C31 -28.5(6) . . . . ?
C26 S3 C32 C31 87.4(6) . . . . ?
Li3 S3 C32 C31 0.1(5) . . . . ?
C31 C32 C33 C34 -2.1(9) . . . . ?
S3 C32 C33 C34 178.9(5) . . . . ?
C32 C33 C34 C35 0.1(10) . . . . ?
C32 C33 C34 C37 179.3(6) . . . . ?
C33 C34 C35 C36 -0.7(10) . . . . ?
C37 C34 C35 C36 -179.9(6) . . . . ?
O4 C31 C36 C35 175.7(5) . . . . ?
C32 C31 C36 C35 -5.0(8) . . . . ?
Li2 C31 C36 C35 -142.3(6) . . . . ?
O4 C31 C36 S4 -2.0(8) . . . . ?
C32 C31 C36 S4 177.4(4) . . . . ?
Li2 C31 C36 S4 40.0(6) . . . . ?
C34 C35 C36 C31 3.4(10) . . . . ?
C34 C35 C36 S4 -178.8(5) . . . . ?
C35 C34 C37 C38 -134.5(8) . . . . ?
C33 C34 C37 C38 46.3(10) . . . . ?
C35 C34 C37 C40 -15.1(10) . . . . ?
C33 C34 C37 C40 165.8(7) . . . . ?
C35 C34 C37 C39 103.0(9) . . . . ?
C33 C34 C37 C39 -76.1(9) . . . . ?
C31 C36 S4 O8X 20.0(13) . . . . ?
C35 C36 S4 O8X -157.9(13) . . . . ?
C31 C36 S4 O8 141.5(5) . . . . ?
C35 C36 S4 O8 -36.3(5) . . . . ?
C31 C36 S4 C2 -108.3(5) . . . . ?
C35 C36 S4 C2 73.9(5) . . . . ?
C3 C2 S4 O8X 139.2(12) . . . . ?
C1 C2 S4 O8X -34.7(12) . . . . ?
C3 C2 S4 O8 15.4(6) . . . . ?
C1 C2 S4 O8 -158.5(4) . . . . ?
C3 C2 S4 C36 -97.2(5) . . . . ?
C1 C2 S4 C36 88.9(5) . . . . ?
C44 O9 C41 C42 17.1(12) . . . . ?
Li3 O9 C41 C42 170.3(9) . . . . ?
O9 C41 C42 C43 -23.6(13) . . . . ?
C41 C42 C43 C44 21.8(14) . . . . ?
C41 O9 C44 C43 -2.6(10) . . . . ?
Li3 O9 C44 C43 -155.3(8) . . . . ?
C42 C43 C44 O9 -11.3(11) . . . . ?
C48 O10 C45 C46 -6(2) . . . . ?
C48 O10 C45 C46X 3(3) . . . . ?
O10 C45 C46 C47 -16(3) . . . . ?
C45 C46 C47 C48 32(3) . . . . ?
C46 C47 C48 O10 -35(2) . . . . ?
C45 O10 C48 C47X -17.6(17) . . . . ?
C45 O10 C48 C47 23.9(12) . . . . ?
O10 C45 C46X C47X 12(5) . . . . ?
O10 C48 C47X C46X 26(4) . . . . ?
C45 C46X C47X C48 -24(5) . . . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.067



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2038621'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_5                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        281 Ang**3
RESPONSE: Solvent of crystallisation was Squeezed.
;
_vrf_PLAT043_5                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      72.09 Check
RESPONSE: Solvent of crystallisation was Squeezed.
;
_vrf_PLAT230_5                   
;
PROBLEM: Hirshfeld Test Diff for    O4       --C14      .        9.8 s.u.
RESPONSE: Unmodelled disorder in coordinated THF
;
_vrf_PLAT420_5                   
;
PROBLEM: D-H Without Acceptor       O5       --H5       .     Please Check
RESPONSE: Checked & correct.
;
# Added during the CSD deposition process: Wednesday 03 March 2021 11:24 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H69 Li5 O16 S4, 2(C4 H8 O)'
_chemical_formula_sum            'C60 H85 Li5 O18 S4'
_chemical_formula_weight         1257.21

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

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

_cell_length_a                   13.306(2)
_cell_length_b                   13.306(2)
_cell_length_c                   19.079(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3377.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2707
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      20.35

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.205
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26220
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         24.981
_diffrn_reflns_theta_full        24.981
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2987
_reflns_number_gt                2071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1015P)²+1.2170P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2987
_refine_ls_number_parameters     191
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.3963(5) 0.3002(4) 0.5676(3) 0.0400(14) Uani 1 1 d . . . . .
O5 O 0.250000 0.250000 0.5372(2) 0.0368(11) Uani 1 4 d DS T P . .
H5 H 0.250000 0.250000 0.4940(11) 0.044 Uiso 1 4 d DS U P . .
Li2 Li 0.250000 0.250000 0.6398(6) 0.037(3) Uani 1 4 d S T P . .
O1 O 0.38686(17) 0.18506(17) 0.63478(11) 0.0366(6) Uani 1 1 d . . . . .
C1 C 0.4366(2) 0.1605(2) 0.69076(17) 0.0325(8) Uani 1 1 d . . . . .
C2 C 0.4277(2) 0.0664(2) 0.72451(17) 0.0307(8) Uani 1 1 d . . . . .
C3 C 0.4809(2) 0.0419(3) 0.78520(18) 0.0359(8) Uani 1 1 d . . . . .
H3 H 0.470782 -0.022317 0.805850 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5481(3) 0.1079(3) 0.81648(18) 0.0392(8) Uani 1 1 d . . . . .
C5 C 0.5593(3) 0.2011(3) 0.78374(18) 0.0370(8) Uani 1 1 d . . . . .
H5A H 0.605020 0.248343 0.803209 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5062(2) 0.2274(2) 0.72374(17) 0.0328(8) Uani 1 1 d . . . . .
C7 C 0.6102(3) 0.0827(3) 0.8819(2) 0.0466(10) Uani 1 1 d . . . . .
C8 C 0.7212(3) 0.0793(4) 0.8617(2) 0.0673(13) Uani 1 1 d . . . . .
H8A H 0.731601 0.027724 0.825770 0.101 Uiso 1 1 calc R U . . .
H8B H 0.761603 0.063106 0.903159 0.101 Uiso 1 1 calc R U . . .
H8C H 0.741696 0.144917 0.843262 0.101 Uiso 1 1 calc R U . . .
C9 C 0.5790(4) -0.0182(3) 0.9128(2) 0.0675(13) Uani 1 1 d . . . . .
H9A H 0.506479 -0.018059 0.921604 0.101 Uiso 1 1 calc R U . . .
H9B H 0.614991 -0.029351 0.956912 0.101 Uiso 1 1 calc R U . . .
H9C H 0.595585 -0.071977 0.879654 0.101 Uiso 1 1 calc R U . . .
C10 C 0.5940(4) 0.1634(4) 0.9380(2) 0.0690(13) Uani 1 1 d . . . . .
H10A H 0.612987 0.229184 0.919139 0.103 Uiso 1 1 calc R U . . .
H10B H 0.635674 0.148089 0.979029 0.103 Uiso 1 1 calc R U . . .
H10C H 0.523091 0.164468 0.951820 0.103 Uiso 1 1 calc R U . . .
S1 S 0.34941(6) -0.02929(6) 0.69081(4) 0.0345(3) Uani 1 1 d . . . . .
O2 O 0.34826(17) -0.02339(17) 0.61497(12) 0.0391(6) Uani 1 1 d . . . . .
O3 O 0.38274(18) -0.12231(17) 0.72105(13) 0.0407(6) Uani 1 1 d . . . . .
O4 O 0.45937(19) 0.3039(2) 0.47314(12) 0.0516(7) Uani 1 1 d . . . . .
C11 C 0.4312(5) 0.3580(5) 0.4140(3) 0.097(2) Uani 1 1 d . . . . .
H11A H 0.437304 0.431053 0.422864 0.116 Uiso 1 1 calc R U . . .
H11B H 0.360605 0.342929 0.401408 0.116 Uiso 1 1 calc R U . . .
C12 C 0.5002(5) 0.3270(4) 0.3559(3) 0.0821(16) Uani 1 1 d . . . . .
H12A H 0.504335 0.378570 0.318552 0.098 Uiso 1 1 calc R U . . .
H12B H 0.480629 0.261643 0.335190 0.098 Uiso 1 1 calc R U . . .
C13 C 0.5988(4) 0.3194(4) 0.3983(2) 0.0764(15) Uani 1 1 d . . . . .
H13A H 0.650975 0.281096 0.372746 0.092 Uiso 1 1 calc R U . . .
H13B H 0.625306 0.386558 0.410901 0.092 Uiso 1 1 calc R U . . .
C14 C 0.5618(4) 0.2642(4) 0.4605(2) 0.0721(14) Uani 1 1 d . . . . .
H14A H 0.605722 0.276673 0.501438 0.087 Uiso 1 1 calc R U . . .
H14B H 0.559769 0.191038 0.451153 0.087 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O4 1.988(6) . ?
Li1 O1 2.002(6) . ?
Li1 O2 2.021(7) 3 ?
Li1 O1 2.036(6) 3 ?
Li1 O5 2.138(6) . ?
O5 Li2 1.958(13) . ?
O5 H5 0.82(2) . ?
Li2 O1 2.018(2) . ?
Li2 O1 2.018(2) 4 ?
Li2 O1 2.018(2) 3 ?
Li2 O1 2.018(2) 2 ?
O1 C1 1.298(4) . ?
C1 C2 1.414(5) . ?
C1 C6 1.430(5) . ?
C2 C3 1.396(5) . ?
C2 S1 1.766(3) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(5) . ?
C4 C7 1.534(5) . ?
C5 C6 1.390(5) . ?
C5 H5A 0.9500 . ?
C6 S1 1.768(3) 3 ?
C7 C9 1.523(6) . ?
C7 C8 1.528(6) . ?
C7 C10 1.532(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
S1 O3 1.436(2) . ?
S1 O2 1.449(2) . ?
O4 C11 1.391(5) . ?
O4 C14 1.482(5) . ?
C11 C12 1.498(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.544(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.480(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

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 O1 128.7(3) . . ?
O4 Li1 O2 92.6(3) . 3 ?
O1 Li1 O2 90.5(3) . 3 ?
O4 Li1 O1 141.4(3) . 3 ?
O1 Li1 O1 89.8(3) . 3 ?
O2 Li1 O1 89.1(2) 3 3 ?
O4 Li1 O5 98.4(3) . . ?
O1 Li1 O5 83.0(2) . . ?
O2 Li1 O5 169.0(3) 3 . ?
O1 Li1 O5 82.2(2) 3 . ?
Li2 O5 Li1 74.3(2) . 3 ?
Li2 O5 Li1 74.3(2) . 2 ?
Li1 O5 Li1 85.78(10) 3 2 ?
Li2 O5 Li1 74.3(2) . 4 ?
Li1 O5 Li1 148.5(4) 3 4 ?
Li1 O5 Li1 85.78(10) 2 4 ?
Li2 O5 Li1 74.3(2) . . ?
Li1 O5 Li1 85.78(10) 3 . ?
Li1 O5 Li1 148.5(4) 2 . ?
Li1 O5 Li1 85.78(10) 4 . ?
Li2 O5 H5 180.0 . . ?
Li1 O5 H5 105.7(2) 3 . ?
Li1 O5 H5 105.7(2) 2 . ?
Li1 O5 H5 105.7(2) 4 . ?
Li1 O5 H5 105.7(2) . . ?
O5 Li2 O1 87.3(3) . . ?
O5 Li2 O1 87.3(3) . 4 ?
O1 Li2 O1 89.87(3) . 4 ?
O5 Li2 O1 87.3(3) . 3 ?
O1 Li2 O1 89.87(3) . 3 ?
O1 Li2 O1 174.6(7) 4 3 ?
O5 Li2 O1 87.3(3) . 2 ?
O1 Li2 O1 174.6(7) . 2 ?
O1 Li2 O1 89.87(3) 4 2 ?
O1 Li2 O1 89.87(3) 3 2 ?
C1 O1 Li1 133.4(3) . . ?
C1 O1 Li2 121.9(4) . . ?
Li1 O1 Li2 76.1(3) . . ?
C1 O1 Li1 132.3(3) . 4 ?
Li1 O1 Li1 92.2(3) . 4 ?
Li2 O1 Li1 75.3(3) . 4 ?
O1 C1 C2 123.7(3) . . ?
O1 C1 C6 122.4(3) . . ?
C2 C1 C6 113.9(3) . . ?
C3 C2 C1 122.9(3) . . ?
C3 C2 S1 115.7(2) . . ?
C1 C2 S1 121.5(3) . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 116.0(3) . . ?
C3 C4 C7 123.9(3) . . ?
C5 C4 C7 120.0(3) . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C5 C6 C1 122.4(3) . . ?
C5 C6 S1 115.8(2) . 3 ?
C1 C6 S1 121.9(3) . 3 ?
C9 C7 C8 109.6(4) . . ?
C9 C7 C10 108.0(4) . . ?
C8 C7 C10 109.4(4) . . ?
C9 C7 C4 111.2(3) . . ?
C8 C7 C4 108.8(3) . . ?
C10 C7 C4 109.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 S1 O2 116.82(14) . . ?
O3 S1 C2 107.02(15) . . ?
O2 S1 C2 109.31(15) . . ?
O3 S1 C6 106.90(16) . 4 ?
O2 S1 C6 109.61(15) . 4 ?
C2 S1 C6 106.69(15) . 4 ?
O3 S1 Li1 152.43(16) . 4 ?
C2 S1 Li1 89.37(16) . 4 ?
C6 S1 Li1 88.60(16) 4 4 ?
S1 O2 Li1 119.7(2) . 4 ?
C11 O4 C14 107.4(3) . . ?
C11 O4 Li1 129.4(3) . . ?
C14 O4 Li1 121.8(3) . . ?
O4 C11 C12 107.0(4) . . ?
O4 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
O4 C11 H11B 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
C11 C12 C13 98.7(4) . . ?
C11 C12 H12A 112.0 . . ?
C13 C12 H12A 112.0 . . ?
C11 C12 H12B 112.0 . . ?
C13 C12 H12B 112.0 . . ?
H12A C12 H12B 109.7 . . ?
C14 C13 C12 99.8(4) . . ?
C14 C13 H13A 111.8 . . ?
C12 C13 H13A 111.8 . . ?
C14 C13 H13B 111.8 . . ?
C12 C13 H13B 111.8 . . ?
H13A C13 H13B 109.5 . . ?
C13 C14 O4 105.1(4) . . ?
C13 C14 H14A 110.7 . . ?
O4 C14 H14A 110.7 . . ?
C13 C14 H14B 110.7 . . ?
O4 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?

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
Li1 O1 C1 C2 -169.4(3) . . . . ?
Li2 O1 C1 C2 89.1(3) . . . . ?
Li1 O1 C1 C2 -10.3(5) 4 . . . ?
Li1 O1 C1 C6 10.4(5) . . . . ?
Li2 O1 C1 C6 -91.1(3) . . . . ?
Li1 O1 C1 C6 169.5(3) 4 . . . ?
O1 C1 C2 C3 -179.1(3) . . . . ?
C6 C1 C2 C3 1.0(5) . . . . ?
O1 C1 C2 S1 2.2(5) . . . . ?
C6 C1 C2 S1 -177.7(2) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
S1 C2 C3 C4 177.7(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 C7 -178.1(3) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C7 C4 C5 C6 179.0(3) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C4 C5 C6 S1 179.1(3) . . . 3 ?
O1 C1 C6 C5 179.9(3) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
O1 C1 C6 S1 0.3(5) . . . 3 ?
C2 C1 C6 S1 -179.8(2) . . . 3 ?
C3 C4 C7 C9 -7.0(5) . . . . ?
C5 C4 C7 C9 174.7(4) . . . . ?
C3 C4 C7 C8 113.7(4) . . . . ?
C5 C4 C7 C8 -64.6(5) . . . . ?
C3 C4 C7 C10 -126.5(4) . . . . ?
C5 C4 C7 C10 55.2(5) . . . . ?
C3 C2 S1 O3 -18.4(3) . . . . ?
C1 C2 S1 O3 160.4(3) . . . . ?
C3 C2 S1 O2 -145.8(2) . . . . ?
C1 C2 S1 O2 33.0(3) . . . . ?
C3 C2 S1 C6 95.8(3) . . . 4 ?
C1 C2 S1 C6 -85.4(3) . . . 4 ?
C3 C2 S1 Li1 -175.8(3) . . . 4 ?
C1 C2 S1 Li1 2.9(3) . . . 4 ?
O3 S1 O2 Li1 178.9(2) . . . 4 ?
C2 S1 O2 Li1 -59.4(3) . . . 4 ?
C6 S1 O2 Li1 57.2(3) 4 . . 4 ?
C14 O4 C11 C12 17.2(6) . . . . ?
Li1 O4 C11 C12 -175.9(4) . . . . ?
O4 C11 C12 C13 -39.2(6) . . . . ?
C11 C12 C13 C14 45.2(5) . . . . ?
C12 C13 C14 O4 -36.7(5) . . . . ?
C11 O4 C14 C13 13.3(5) . . . . ?
Li1 O4 C14 C13 -154.7(4) . . . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.062


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2038620'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_7                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Weakly diffracting data cut off at 45 deg.
;
_vrf_PLAT084_7                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.45 Report
RESPONSE: Quite poor quality crystals.
;
_vrf_PLAT340_7                   
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02658 Ang.
RESPONSE: Quite poor quality crystals.
;
_vrf_PLAT430_7                   
;
PROBLEM: Short Inter D...A Contact O6 ..O18 . 2.70 Ang.
RESPONSE: O6 is a water molecule and this is H-bonded to O(18)
;
_vrf_PLAT910_7                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: Behind beam stop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H66 Li2 O7, 3(C4 H8 O)'
_chemical_formula_sum            'C60 H90 Li2 O10'
_chemical_formula_weight         985.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 -0.0001 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   11.763(14)
_cell_length_b                   36.82(4)
_cell_length_c                   13.119(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.406(11)
_cell_angle_gamma                90
_cell_volume                     5647(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11272
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      26.7

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'DLS beamline I19'
_diffrn_radiation_collimation    'Confocal mirrors'
_diffrn_radiation_monochromator  'double crystal silicon'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  CrystalLogic
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            37790
_diffrn_reflns_av_unetI/netI     0.1766
_diffrn_reflns_av_R_equivalents  0.1333
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.393
_diffrn_reflns_theta_max         22.498
_diffrn_reflns_theta_full        22.498
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             15742
_reflns_number_gt                9255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_max     0.944
_reflns_Friedel_fraction_full    0.944

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

_computing_data_collection       
; 
Rigaku CrystalClear-SM Expert 2.0 r13 
;
_computing_cell_refinement       
; 
Rigaku CrystalClear-SM Expert 2.0 r13 
;
_computing_data_reduction        
; 
Rigaku CrystalClear-SM Expert 2.0 r13 
;
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2878P)²+5.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1974 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.8(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         15742
_refine_ls_number_parameters     1333
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.1497
_refine_ls_wR_factor_ref         0.4514
_refine_ls_wR_factor_gt          0.4003
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.192(3) 0.5599(7) 0.723(2) 0.046(7) Uani 1 1 d . . . . .
Li2 Li 0.243(2) 0.5718(7) 0.5020(18) 0.040(6) Uani 1 1 d . . . . .
O1 O 0.0773(9) 0.5310(3) 0.6547(8) 0.047(3) Uani 1 1 d D . . . .
O2 O 0.3329(9) 0.5303(3) 0.7223(7) 0.038(3) Uani 1 1 d D . . . .
H2 H 0.354(13) 0.533(4) 0.633(4) 0.046 Uiso 1 1 d D U . . .
O3 O 0.3729(10) 0.5401(3) 0.5447(8) 0.047(3) Uani 1 1 d D . . . .
O4 O 0.1159(10) 0.5405(3) 0.4786(9) 0.046(3) Uani 1 1 d D . . . .
H4 H 0.106(12) 0.533(4) 0.568(5) 0.055 Uiso 1 1 d D U . . .
O5 O 0.2197(10) 0.5997(3) 0.6284(9) 0.049(3) Uani 1 1 d . . . . .
H5A H 0.288523 0.613923 0.653903 0.059 Uiso 1 1 calc R U . . .
H5B H 0.153035 0.616249 0.616720 0.059 Uiso 1 1 calc R U . . .
O6 O 0.1744(10) 0.5856(3) 0.8490(9) 0.051(3) Uani 1 1 d . . . . .
C1 C 0.0346(15) 0.4980(5) 0.6719(12) 0.044(4) Uani 1 1 d . . . . .
C2 C -0.0481(14) 0.4837(5) 0.6007(12) 0.042(4) Uani 1 1 d . . . . .
C3 C -0.0964(15) 0.4503(5) 0.6204(13) 0.043(4) Uani 1 1 d . . . . .
H3 H -0.153916 0.440548 0.571425 0.052 Uiso 1 1 calc R U . . .
C4 C -0.0628(15) 0.4302(5) 0.7114(14) 0.049(5) Uani 1 1 d . . . . .
C5 C 0.0240(14) 0.4446(5) 0.7788(12) 0.040(4) Uani 1 1 d . . . . .
H5 H 0.052001 0.431163 0.838047 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0719(13) 0.4787(5) 0.7618(13) 0.045(4) Uani 1 1 d . . . . .
C7 C -0.1177(16) 0.3951(5) 0.7353(14) 0.048(4) Uani 1 1 d . . . . .
C8 C -0.2195(15) 0.3855(5) 0.6605(13) 0.047(4) Uani 1 1 d . . . . .
H8A H -0.282251 0.402377 0.668924 0.071 Uiso 1 1 calc R U . . .
H8B H -0.243832 0.360660 0.673390 0.071 Uiso 1 1 calc R U . . .
H8C H -0.198661 0.387330 0.590400 0.071 Uiso 1 1 calc R U . . .
C9 C -0.1632(18) 0.3992(6) 0.8429(15) 0.060(5) Uani 1 1 d . . . . .
H9A H -0.214390 0.420211 0.841841 0.091 Uiso 1 1 calc R U . . .
H9B H -0.098476 0.402687 0.895793 0.091 Uiso 1 1 calc R U . . .
H9C H -0.205120 0.377192 0.858090 0.091 Uiso 1 1 calc R U . . .
C10 C -0.0267(19) 0.3633(6) 0.7462(17) 0.068(6) Uani 1 1 d . . . . .
H10A H -0.062640 0.341166 0.768808 0.102 Uiso 1 1 calc R U . . .
H10B H 0.037324 0.370159 0.796845 0.102 Uiso 1 1 calc R U . . .
H10C H 0.001481 0.358999 0.679771 0.102 Uiso 1 1 calc R U . . .
C11 C 0.1673(14) 0.4928(5) 0.8382(14) 0.044(4) Uani 1 1 d . . . . .
H11A H 0.150336 0.486235 0.908139 0.052 Uiso 1 1 calc R U . . .
H11B H 0.168879 0.519589 0.833869 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3595(14) 0.4961(5) 0.7586(12) 0.041(4) Uani 1 1 d . . . . .
C13 C 0.2849(14) 0.4783(5) 0.8228(12) 0.042(4) Uani 1 1 d . . . . .
C14 C 0.3187(14) 0.4456(5) 0.8656(13) 0.043(4) Uani 1 1 d . . . . .
H14 H 0.269507 0.433813 0.907872 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4225(16) 0.4285(5) 0.8504(13) 0.049(4) Uani 1 1 d . . . . .
C16 C 0.4871(13) 0.4466(5) 0.7841(12) 0.039(4) Uani 1 1 d . . . . .
H16 H 0.554948 0.435035 0.767726 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4611(14) 0.4792(5) 0.7408(12) 0.042(4) Uani 1 1 d . . . . .
C18 C 0.4626(16) 0.3937(6) 0.9060(14) 0.055(5) Uani 1 1 d . . . . .
C19 C 0.3687(18) 0.3767(5) 0.9648(19) 0.068(6) Uani 1 1 d . . . . .
H19A H 0.400927 0.356226 1.006160 0.102 Uiso 1 1 calc R U . . .
H19B H 0.305562 0.368097 0.915687 0.102 Uiso 1 1 calc R U . . .
H19C H 0.340179 0.395023 1.009805 0.102 Uiso 1 1 calc R U . . .
C20 C 0.5631(18) 0.4027(6) 0.9821(15) 0.060(5) Uani 1 1 d . . . . .
H20A H 0.539877 0.420239 1.032050 0.091 Uiso 1 1 calc R U . . .
H20B H 0.624131 0.413225 0.946368 0.091 Uiso 1 1 calc R U . . .
H20C H 0.591164 0.380531 1.017890 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5030(18) 0.3651(5) 0.8302(16) 0.058(5) Uani 1 1 d . . . . .
H21A H 0.554953 0.376694 0.786589 0.087 Uiso 1 1 calc R U . . .
H21B H 0.436447 0.355393 0.787240 0.087 Uiso 1 1 calc R U . . .
H21C H 0.542970 0.345310 0.869105 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5333(16) 0.4958(5) 0.6633(13) 0.047(4) Uani 1 1 d . . . . .
H22A H 0.534759 0.522525 0.672165 0.056 Uiso 1 1 calc R U . . .
H22B H 0.612792 0.486858 0.677707 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4070(16) 0.5090(5) 0.4981(12) 0.047(4) Uani 1 1 d . . . . .
C24 C 0.4902(13) 0.4872(5) 0.5554(11) 0.036(4) Uani 1 1 d . . . . .
C25 C 0.5271(13) 0.4565(5) 0.5102(13) 0.040(4) Uani 1 1 d . . . . .
H25 H 0.584670 0.442152 0.547409 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4840(13) 0.4453(5) 0.4122(12) 0.040(4) Uani 1 1 d . . . . .
C27 C 0.4045(16) 0.4677(6) 0.3584(13) 0.053(5) Uani 1 1 d . . . . .
H27 H 0.374497 0.461115 0.290673 0.064 Uiso 1 1 calc R U . . .
C28 C 0.3661(15) 0.5004(5) 0.4016(13) 0.043(4) Uani 1 1 d . . . . .
C29 C 0.5251(15) 0.4096(5) 0.3622(15) 0.051(5) Uani 1 1 d . . . . .
C30 C 0.5147(16) 0.3780(5) 0.4410(16) 0.060(5) Uani 1 1 d . . . . .
H30A H 0.437571 0.377995 0.462425 0.090 Uiso 1 1 calc R U . . .
H30B H 0.571003 0.381682 0.501026 0.090 Uiso 1 1 calc R U . . .
H30C H 0.529174 0.354736 0.408685 0.090 Uiso 1 1 calc R U . . .
C31 C 0.6502(19) 0.4138(6) 0.3458(17) 0.070(6) Uani 1 1 d . . . . .
H31A H 0.674765 0.392634 0.308593 0.105 Uiso 1 1 calc R U . . .
H31B H 0.696632 0.415638 0.412430 0.105 Uiso 1 1 calc R U . . .
H31C H 0.659873 0.435837 0.305826 0.105 Uiso 1 1 calc R U . . .
C32 C 0.4520(16) 0.4008(6) 0.2626(13) 0.056(5) Uani 1 1 d . . . . .
H32A H 0.466751 0.418639 0.210213 0.084 Uiso 1 1 calc R U . . .
H32B H 0.370992 0.401626 0.273574 0.084 Uiso 1 1 calc R U . . .
H32C H 0.471003 0.376434 0.239533 0.084 Uiso 1 1 calc R U . . .
C33 C 0.2745(13) 0.5214(5) 0.3348(13) 0.044(4) Uani 1 1 d . . . . .
H33A H 0.274208 0.546858 0.359113 0.053 Uiso 1 1 calc R U . . .
H33B H 0.294577 0.521734 0.263466 0.053 Uiso 1 1 calc R U . . .
C34 C 0.0839(14) 0.5157(5) 0.4102(13) 0.043(4) Uani 1 1 d . . . . .
C35 C 0.1593(14) 0.5064(5) 0.3345(11) 0.041(4) Uani 1 1 d . . . . .
C36 C 0.1184(13) 0.4804(5) 0.2609(12) 0.043(4) Uani 1 1 d . . . . .
H36 H 0.164499 0.475099 0.207717 0.051 Uiso 1 1 calc R U . . .
C37 C 0.0129(15) 0.4615(5) 0.2605(14) 0.050(5) Uani 1 1 d . . . . .
C38 C -0.0523(16) 0.4706(5) 0.3382(13) 0.047(4) Uani 1 1 d . . . . .
H38 H -0.123716 0.458610 0.339630 0.057 Uiso 1 1 calc R U . . .
C39 C -0.0202(15) 0.4960(4) 0.4145(13) 0.043(4) Uani 1 1 d . . . . .
C40 C -0.0300(16) 0.4356(5) 0.1769(13) 0.049(4) Uani 1 1 d . . . . .
C41 C 0.0574(17) 0.4271(6) 0.1033(15) 0.061(5) Uani 1 1 d . . . . .
H41A H 0.079930 0.449587 0.071191 0.092 Uiso 1 1 calc R U . . .
H41B H 0.023718 0.410334 0.050244 0.092 Uiso 1 1 calc R U . . .
H41C H 0.124830 0.415799 0.141157 0.092 Uiso 1 1 calc R U . . .
C42 C -0.1401(19) 0.4470(6) 0.1168(15) 0.061(5) Uani 1 1 d . . . . .
H42A H -0.197113 0.452058 0.163987 0.092 Uiso 1 1 calc R U . . .
H42B H -0.167919 0.427359 0.069962 0.092 Uiso 1 1 calc R U . . .
H42C H -0.127309 0.468851 0.077212 0.092 Uiso 1 1 calc R U . . .
C43 C -0.0475(18) 0.3978(6) 0.2292(15) 0.061(5) Uani 1 1 d . . . . .
H43A H 0.021834 0.391371 0.274088 0.092 Uiso 1 1 calc R U . . .
H43B H -0.062938 0.379105 0.176221 0.092 Uiso 1 1 calc R U . . .
H43C H -0.112372 0.399299 0.269907 0.092 Uiso 1 1 calc R U . . .
C44 C -0.0899(14) 0.5040(5) 0.5006(12) 0.044(4) Uani 1 1 d . . . . .
H44A H -0.170449 0.497174 0.479170 0.052 Uiso 1 1 calc R U . . .
H44B H -0.087790 0.530446 0.514108 0.052 Uiso 1 1 calc R U . . .
O7 O 0.2482(11) 0.6101(3) 0.4029(9) 0.051(3) Uani 1 1 d . . . . .
C45 C 0.3154(16) 0.6418(5) 0.4126(13) 0.052(5) Uani 1 1 d . . . . .
H45A H 0.375118 0.641094 0.365077 0.062 Uiso 1 1 calc R U . . .
H45B H 0.352891 0.644422 0.483592 0.062 Uiso 1 1 calc R U . . .
C46 C 0.233(2) 0.6728(7) 0.3855(18) 0.077(7) Uani 1 1 d . . . . .
H46A H 0.195563 0.680728 0.445856 0.092 Uiso 1 1 calc R U . . .
H46B H 0.271948 0.693867 0.357922 0.092 Uiso 1 1 calc R U . . .
C47 C 0.147(2) 0.6562(6) 0.3046(17) 0.066(6) Uani 1 1 d . . . . .
H47A H 0.172973 0.658570 0.235616 0.080 Uiso 1 1 calc R U . . .
H47B H 0.071239 0.667792 0.304245 0.080 Uiso 1 1 calc R U . . .
C48 C 0.1429(18) 0.6163(6) 0.3366(18) 0.069(6) Uani 1 1 d . . . . .
H48A H 0.075593 0.611623 0.373748 0.083 Uiso 1 1 calc R U . . .
H48B H 0.138613 0.600195 0.275751 0.083 Uiso 1 1 calc R U . . .
Li3 Li 0.508(2) 0.6216(12) 0.730(2) 0.064(10) Uani 1 1 d . . . . .
Li4 Li 0.452(2) 0.6067(8) 0.951(2) 0.050(7) Uani 1 1 d . . . . .
O8 O 0.3708(9) 0.6484(3) 0.7344(8) 0.043(3) Uani 1 1 d D . . . .
H8 H 0.361(11) 0.644(5) 0.825(4) 0.052 Uiso 1 1 d D U . . .
O9 O 0.6206(9) 0.6480(3) 0.8014(8) 0.041(3) Uani 1 1 d D . . . .
O10 O 0.5776(10) 0.6387(3) 0.9759(8) 0.047(3) Uani 1 1 d D . . . .
H10 H 0.605(13) 0.642(5) 0.890(5) 0.056 Uiso 1 1 d D U . . .
O11 O 0.3277(10) 0.6379(3) 0.9077(8) 0.044(3) Uani 1 1 d D . . . .
O12 O 0.4773(10) 0.5800(3) 0.8264(9) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.408938 0.565841 0.799641 0.058 Uiso 1 1 calc R U . . .
H12B H 0.543978 0.563592 0.838459 0.058 Uiso 1 1 calc R U . . .
O13 O 0.5220(12) 0.5939(3) 0.6049(9) 0.057(3) Uani 1 1 d . . . . .
C49 C 0.3387(15) 0.6809(5) 0.6912(13) 0.044(4) Uani 1 1 d . . . . .
C50 C 0.2341(15) 0.6981(5) 0.7083(12) 0.045(4) Uani 1 1 d . . . . .
C51 C 0.1979(17) 0.7289(5) 0.6577(12) 0.045(4) Uani 1 1 d . . . . .
H51 H 0.126635 0.739190 0.669929 0.054 Uiso 1 1 calc R U . . .
C52 C 0.2629(18) 0.7461(5) 0.5875(14) 0.053(5) Uani 1 1 d . . . . .
C53 C 0.3669(15) 0.7303(5) 0.5756(13) 0.045(4) Uani 1 1 d . . . . .
H53 H 0.411413 0.740906 0.527259 0.054 Uiso 1 1 calc R U . . .
C54 C 0.4113(13) 0.6998(5) 0.6296(12) 0.037(4) Uani 1 1 d . . . . .
C55 C 0.2138(15) 0.7798(5) 0.5269(14) 0.052(5) Uani 1 1 d . . . . .
C56 C 0.2063(17) 0.8108(5) 0.6018(16) 0.059(5) Uani 1 1 d . . . . .
H56A H 0.159526 0.803392 0.655526 0.089 Uiso 1 1 calc R U . . .
H56B H 0.171152 0.831953 0.565324 0.089 Uiso 1 1 calc R U . . .
H56C H 0.283274 0.817207 0.632993 0.089 Uiso 1 1 calc R U . . .
C57 C 0.0965(18) 0.7723(7) 0.4723(16) 0.068(6) Uani 1 1 d . . . . .
H57A H 0.040870 0.771109 0.522484 0.102 Uiso 1 1 calc R U . . .
H57B H 0.097387 0.749071 0.435841 0.102 Uiso 1 1 calc R U . . .
H57C H 0.075106 0.791790 0.423045 0.102 Uiso 1 1 calc R U . . .
C58 C 0.292(2) 0.7889(6) 0.4440(19) 0.075(6) Uani 1 1 d . . . . .
H58A H 0.263774 0.810954 0.407417 0.113 Uiso 1 1 calc R U . . .
H58B H 0.291187 0.768699 0.395351 0.113 Uiso 1 1 calc R U . . .
H58C H 0.369929 0.792956 0.476189 0.113 Uiso 1 1 calc R U . . .
C59 C 0.5289(14) 0.6863(5) 0.6149(12) 0.045(4) Uani 1 1 d . . . . .
H59A H 0.547787 0.693628 0.546148 0.054 Uiso 1 1 calc R U . . .
H59B H 0.529499 0.659416 0.617867 0.054 Uiso 1 1 calc R U . . .
C60 C 0.6581(14) 0.6831(5) 0.7838(12) 0.042(4) Uani 1 1 d . . . . .
C61 C 0.6209(15) 0.7014(5) 0.6976(13) 0.049(4) Uani 1 1 d . . . . .
C62 C 0.6581(14) 0.7373(5) 0.6848(12) 0.042(4) Uani 1 1 d . . . . .
H62 H 0.627178 0.750982 0.626889 0.050 Uiso 1 1 calc R U . . .
C63 C 0.7403(13) 0.7529(5) 0.7571(12) 0.041(4) Uani 1 1 d . . . . .
C64 C 0.7804(14) 0.7337(5) 0.8428(12) 0.038(4) Uani 1 1 d . . . . .
H64 H 0.836602 0.744161 0.891653 0.046 Uiso 1 1 calc R U . . .
C65 C 0.7397(14) 0.6989(4) 0.8594(12) 0.036(4) Uani 1 1 d . . . . .
C66 C 0.7861(15) 0.7919(5) 0.7405(15) 0.051(5) Uani 1 1 d . . . . .
C67 C 0.7247(18) 0.8104(6) 0.6468(17) 0.066(5) Uani 1 1 d . . . . .
H67A H 0.642013 0.809637 0.650525 0.099 Uiso 1 1 calc R U . . .
H67B H 0.742494 0.797715 0.584781 0.099 Uiso 1 1 calc R U . . .
H67C H 0.749970 0.835686 0.644514 0.099 Uiso 1 1 calc R U . . .
C68 C 0.9150(17) 0.7891(6) 0.7275(18) 0.069(6) Uani 1 1 d . . . . .
H68A H 0.925169 0.773842 0.667977 0.103 Uiso 1 1 calc R U . . .
H68B H 0.956000 0.778302 0.789253 0.103 Uiso 1 1 calc R U . . .
H68C H 0.945501 0.813431 0.716985 0.103 Uiso 1 1 calc R U . . .
C69 C 0.772(2) 0.8153(6) 0.8365(16) 0.073(6) Uani 1 1 d . . . . .
H69A H 0.795091 0.840366 0.824050 0.109 Uiso 1 1 calc R U . . .
H69B H 0.821144 0.805471 0.895577 0.109 Uiso 1 1 calc R U . . .
H69C H 0.692369 0.814812 0.850644 0.109 Uiso 1 1 calc R U . . .
C70 C 0.7853(15) 0.6784(5) 0.9581(14) 0.048(4) Uani 1 1 d . . . . .
H70A H 0.788815 0.652067 0.943425 0.058 Uiso 1 1 calc R U . . .
H70B H 0.863749 0.686832 0.981690 0.058 Uiso 1 1 calc R U . . .
C71 C 0.6075(15) 0.6662(5) 1.0441(12) 0.042(4) Uani 1 1 d . . . . .
C72 C 0.7080(13) 0.6849(5) 1.0423(12) 0.043(4) Uani 1 1 d . . . . .
C73 C 0.7381(15) 0.7119(5) 1.1149(12) 0.045(4) Uani 1 1 d . . . . .
H73 H 0.807439 0.724899 1.112256 0.054 Uiso 1 1 calc R U . . .
C74 C 0.6687(15) 0.7201(5) 1.1915(12) 0.042(4) Uani 1 1 d . . . . .
C75 C 0.5683(17) 0.7009(6) 1.1909(14) 0.058(5) Uani 1 1 d . . . . .
H75 H 0.520202 0.705823 1.242865 0.070 Uiso 1 1 calc R U . . .
C76 C 0.5341(13) 0.6747(4) 1.1176(14) 0.039(4) Uani 1 1 d . . . . .
C77 C 0.7081(14) 0.7495(5) 1.2732(11) 0.041(4) Uani 1 1 d . . . . .
C78 C 0.750(2) 0.7839(7) 1.2227(17) 0.075(6) Uani 1 1 d . . . . .
H78A H 0.810649 0.777378 1.180309 0.112 Uiso 1 1 calc R U . . .
H78B H 0.780384 0.801057 1.275956 0.112 Uiso 1 1 calc R U . . .
H78C H 0.686287 0.795067 1.179547 0.112 Uiso 1 1 calc R U . . .
C79 C 0.807(2) 0.7340(7) 1.3460(16) 0.079(7) Uani 1 1 d . . . . .
H79A H 0.778983 0.714124 1.386148 0.118 Uiso 1 1 calc R U . . .
H79B H 0.839434 0.753121 1.392421 0.118 Uiso 1 1 calc R U . . .
H79C H 0.866558 0.724727 1.305995 0.118 Uiso 1 1 calc R U . . .
C80 C 0.613(2) 0.7592(7) 1.3387(18) 0.075(7) Uani 1 1 d . . . . .
H80A H 0.543775 0.765484 1.294054 0.113 Uiso 1 1 calc R U . . .
H80B H 0.637428 0.780039 1.382469 0.113 Uiso 1 1 calc R U . . .
H80C H 0.598158 0.738417 1.381724 0.113 Uiso 1 1 calc R U . . .
C81 C 0.4168(15) 0.6573(6) 1.1181(12) 0.055(5) Uani 1 1 d . . . . .
H81A H 0.419404 0.632113 1.091841 0.066 Uiso 1 1 calc R U . . .
H81B H 0.397224 0.656060 1.189538 0.066 Uiso 1 1 calc R U . . .
C82 C 0.2843(14) 0.6691(4) 0.9539(14) 0.040(4) Uani 1 1 d . . . . .
C83 C 0.3260(14) 0.6779(4) 1.0540(12) 0.040(4) Uani 1 1 d . . . . .
C84 C 0.2784(16) 0.7084(5) 1.0953(14) 0.046(4) Uani 1 1 d . . . . .
H84 H 0.304319 0.714248 1.164576 0.055 Uiso 1 1 calc R U . . .
C85 C 0.1984(17) 0.7305(5) 1.0455(15) 0.051(5) Uani 1 1 d . . . . .
C86 C 0.1591(17) 0.7200(5) 0.9420(13) 0.050(5) Uani 1 1 d . . . . .
H86 H 0.104005 0.734622 0.902493 0.060 Uiso 1 1 calc R U . . .
C87 C 0.2007(15) 0.6886(5) 0.8982(14) 0.051(5) Uani 1 1 d . . . . .
C88 C 0.1499(13) 0.7646(6) 1.0947(13) 0.049(5) Uani 1 1 d . . . . .
C89 C 0.2476(17) 0.7869(6) 1.1415(16) 0.062(5) Uani 1 1 d . . . . .
H89A H 0.295551 0.794021 1.088410 0.092 Uiso 1 1 calc R U . . .
H89B H 0.293269 0.772644 1.194374 0.092 Uiso 1 1 calc R U . . .
H89C H 0.218405 0.808680 1.172684 0.092 Uiso 1 1 calc R U . . .
C90 C 0.0826(15) 0.7496(5) 1.1803(14) 0.050(4) Uani 1 1 d . . . . .
H90A H 0.046437 0.769776 1.213274 0.075 Uiso 1 1 calc R U . . .
H90B H 0.135087 0.736821 1.231408 0.075 Uiso 1 1 calc R U . . .
H90C H 0.023537 0.732746 1.150461 0.075 Uiso 1 1 calc R U . . .
C91 C 0.0676(17) 0.7858(6) 1.0249(15) 0.064(5) Uani 1 1 d . . . . .
H91A H 0.054085 0.809329 1.056190 0.095 Uiso 1 1 calc R U . . .
H91B H -0.004685 0.772449 1.012567 0.095 Uiso 1 1 calc R U . . .
H91C H 0.099042 0.789630 0.959597 0.095 Uiso 1 1 calc R U . . .
C92 C 0.1607(16) 0.6814(6) 0.7854(12) 0.050(4) Uani 1 1 d . . . . .
H92A H 0.081679 0.690732 0.770313 0.059 Uiso 1 1 calc R U . . .
H92B H 0.157863 0.654786 0.774364 0.059 Uiso 1 1 calc R U . . .
O14 O 0.4502(11) 0.5674(3) 1.0507(9) 0.052(3) Uani 1 1 d . . . . .
C93 C 0.552(2) 0.5601(5) 1.1172(16) 0.066(6) Uani 1 1 d . . . . .
H93A H 0.557050 0.576077 1.178266 0.079 Uiso 1 1 calc R U . . .
H93B H 0.620570 0.563973 1.081178 0.079 Uiso 1 1 calc R U . . .
C94 C 0.542(2) 0.5177(7) 1.1504(18) 0.079(7) Uani 1 1 d . . . . .
H94A H 0.615618 0.504809 1.149374 0.095 Uiso 1 1 calc R U . . .
H94B H 0.515927 0.515373 1.219313 0.095 Uiso 1 1 calc R U . . .
C95 C 0.454(2) 0.5040(5) 1.0691(16) 0.062(6) Uani 1 1 d . . . . .
H95A H 0.409122 0.484174 1.095857 0.074 Uiso 1 1 calc R U . . .
H95B H 0.490902 0.494728 1.009891 0.074 Uiso 1 1 calc R U . . .
C96 C 0.3798(17) 0.5357(6) 1.0383(15) 0.064(6) Uani 1 1 d . . . . .
H96A H 0.346316 0.533276 0.965938 0.076 Uiso 1 1 calc R U . . .
H96B H 0.316628 0.537379 1.082052 0.076 Uiso 1 1 calc R U . . .
O15 O 0.1615(15) 0.3589(5) 0.5699(11) 0.078(4) Uani 1 1 d . . . . .
C97 C 0.0982(18) 0.3800(6) 0.4944(15) 0.061(5) Uani 1 1 d . . . . .
H97A H 0.027845 0.389292 0.520336 0.073 Uiso 1 1 calc R U . . .
H97B H 0.075787 0.365162 0.432431 0.073 Uiso 1 1 calc R U . . .
C98 C 0.1728(17) 0.4110(5) 0.4690(15) 0.053(5) Uani 1 1 d . . . . .
H98A H 0.229167 0.403508 0.422315 0.063 Uiso 1 1 calc R U . . .
H98B H 0.127517 0.431802 0.438924 0.063 Uiso 1 1 calc R U . . .
C99 C 0.228(2) 0.4190(7) 0.5740(18) 0.076(7) Uani 1 1 d . . . . .
H99A H 0.177918 0.434409 0.611823 0.091 Uiso 1 1 calc R U . . .
H99B H 0.301983 0.431616 0.571370 0.091 Uiso 1 1 calc R U . . .
C100 C 0.246(2) 0.3823(8) 0.6242(16) 0.083(7) Uani 1 1 d . . . . .
H10D H 0.323969 0.373232 0.618128 0.099 Uiso 1 1 calc R U . . .
H10E H 0.234535 0.383692 0.697740 0.099 Uiso 1 1 calc R U . . .
O16 O 0.4346(13) 0.8080(4) 0.9684(11) 0.071(4) Uani 1 1 d . . . . .
C101 C 0.5067(16) 0.7761(6) 0.9925(14) 0.056(5) Uani 1 1 d . . . . .
H10F H 0.490974 0.765030 1.058248 0.067 Uiso 1 1 calc R U . . .
H10G H 0.588817 0.782548 0.996841 0.067 Uiso 1 1 calc R U . . .
C102 C 0.4743(18) 0.7505(6) 0.9042(18) 0.069(6) Uani 1 1 d . . . . .
H10H H 0.412433 0.733781 0.919574 0.083 Uiso 1 1 calc R U . . .
H10I H 0.540950 0.735987 0.888227 0.083 Uiso 1 1 calc R U . . .
C103 C 0.4337(19) 0.7757(6) 0.8164(14) 0.062(6) Uani 1 1 d . . . . .
H10J H 0.498761 0.785657 0.783505 0.075 Uiso 1 1 calc R U . . .
H10K H 0.380403 0.763220 0.763960 0.075 Uiso 1 1 calc R U . . .
C104 C 0.3745(19) 0.8046(6) 0.8697(16) 0.063(5) Uani 1 1 d . . . . .
H10L H 0.375686 0.827804 0.831915 0.076 Uiso 1 1 calc R U . . .
H10M H 0.293951 0.797687 0.874536 0.076 Uiso 1 1 calc R U . . .
O17 O 0.6468(13) 0.6058(4) 0.4469(12) 0.076(4) Uani 1 1 d . . . . .
C105 C 0.643(2) 0.6324(7) 0.3655(17) 0.074(7) Uani 1 1 d . . . . .
H10N H 0.652801 0.657349 0.393038 0.089 Uiso 1 1 calc R U . . .
H10O H 0.569940 0.630955 0.319825 0.089 Uiso 1 1 calc R U . . .
C106 C 0.744(2) 0.6209(7) 0.3102(18) 0.078(7) Uani 1 1 d . . . . .
H10P H 0.724771 0.623945 0.235284 0.093 Uiso 1 1 calc R U . . .
H10Q H 0.811062 0.636111 0.332807 0.093 Uiso 1 1 calc R U . . .
C107 C 0.7697(17) 0.5815(7) 0.3351(18) 0.075(7) Uani 1 1 d . . . . .
H10R H 0.849157 0.578418 0.367682 0.090 Uiso 1 1 calc R U . . .
H10S H 0.757726 0.566148 0.272974 0.090 Uiso 1 1 calc R U . . .
C108 C 0.680(2) 0.5725(7) 0.4123(17) 0.073(6) Uani 1 1 d . . . . .
H10T H 0.613846 0.559212 0.377260 0.087 Uiso 1 1 calc R U . . .
H10U H 0.715609 0.557558 0.470038 0.087 Uiso 1 1 calc R U . . .
O18 O 0.0444(13) 0.5738(4) 1.0031(11) 0.068(4) Uani 1 1 d . . . . .
C109 C 0.0131(19) 0.6092(7) 1.0449(16) 0.069(6) Uani 1 1 d . . . . .
H10V H -0.021320 0.625412 0.989487 0.083 Uiso 1 1 calc R U . . .
H10W H 0.080938 0.621389 1.081310 0.083 Uiso 1 1 calc R U . . .
C110 C -0.071(2) 0.6000(7) 1.1164(18) 0.079(7) Uani 1 1 d . . . . .
H11C H -0.149528 0.605058 1.084411 0.094 Uiso 1 1 calc R U . . .
H11D H -0.056579 0.614626 1.179908 0.094 Uiso 1 1 calc R U . . .
C111 C -0.0562(19) 0.5577(7) 1.1423(17) 0.075(7) Uani 1 1 d . . . . .
H11E H -0.040317 0.553364 1.217009 0.090 Uiso 1 1 calc R U . . .
H11F H -0.124174 0.543534 1.114497 0.090 Uiso 1 1 calc R U . . .
C112 C 0.050(2) 0.5492(7) 1.0848(15) 0.071(6) Uani 1 1 d . . . . .
H11G H 0.121836 0.552493 1.130976 0.086 Uiso 1 1 calc R U . . .
H11H H 0.046961 0.523864 1.059085 0.086 Uiso 1 1 calc R U . . .
O19 O 0.0151(11) 0.6302(4) 0.5702(11) 0.064(4) Uani 1 1 d . . . . .
C113 C -0.0244(16) 0.6667(5) 0.5421(15) 0.052(5) Uani 1 1 d . . . . .
H11I H -0.045352 0.668522 0.467054 0.063 Uiso 1 1 calc R U . . .
H11J H 0.035784 0.684797 0.563191 0.063 Uiso 1 1 calc R U . . .
C114 C -0.1325(17) 0.6729(6) 0.6013(16) 0.060(5) Uani 1 1 d . . . . .
H11K H -0.122812 0.694676 0.645773 0.072 Uiso 1 1 calc R U . . .
H11L H -0.202891 0.675703 0.552944 0.072 Uiso 1 1 calc R U . . .
C115 C -0.136(2) 0.6387(6) 0.6641(18) 0.072(6) Uani 1 1 d . . . . .
H11M H -0.102046 0.642997 0.735472 0.087 Uiso 1 1 calc R U . . .
H11N H -0.216559 0.630626 0.665633 0.087 Uiso 1 1 calc R U . . .
C116 C -0.0704(19) 0.6109(8) 0.614(2) 0.087(8) Uani 1 1 d . . . . .
H11O H -0.035844 0.593174 0.665316 0.104 Uiso 1 1 calc R U . . .
H11P H -0.120350 0.597715 0.560839 0.104 Uiso 1 1 calc R U . . .
O20 O 0.6826(12) 0.5501(4) 0.8915(12) 0.070(4) Uani 1 1 d . . . . .
C117 C 0.7165(17) 0.5131(6) 0.9044(15) 0.057(5) Uani 1 1 d . . . . .
H11Q H 0.655391 0.496880 0.872656 0.068 Uiso 1 1 calc R U . . .
H11R H 0.731341 0.507091 0.978271 0.068 Uiso 1 1 calc R U . . .
C118 C 0.821(2) 0.5084(5) 0.8544(18) 0.067(6) Uani 1 1 d . . . . .
H11S H 0.816033 0.486271 0.811329 0.081 Uiso 1 1 calc R U . . .
H11T H 0.888759 0.506381 0.906161 0.081 Uiso 1 1 calc R U . . .
C119 C 0.829(2) 0.5420(8) 0.7890(18) 0.090(9) Uani 1 1 d . . . . .
H11U H 0.910160 0.548835 0.784667 0.108 Uiso 1 1 calc R U . . .
H11V H 0.790475 0.538355 0.718854 0.108 Uiso 1 1 calc R U . . .
C120 C 0.7713(18) 0.5690(6) 0.8444(18) 0.066(6) Uani 1 1 d . . . . .
H12C H 0.737388 0.587956 0.796884 0.079 Uiso 1 1 calc R U . . .
H12D H 0.825645 0.580691 0.897476 0.079 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1 1.86(3) . ?
Li1 O6 1.94(3) . ?
Li1 O5 1.97(3) . ?
Li1 O2 1.99(3) . ?
Li2 O4 1.89(3) . ?
Li2 O7 1.92(3) . ?
Li2 O3 1.95(3) . ?
Li2 O5 2.00(3) . ?
O1 C1 1.34(2) . ?
O1 H4 1.23(3) . ?
O2 C12 1.37(2) . ?
O2 H2 1.23(2) . ?
O3 C23 1.38(2) . ?
O3 H2 1.23(2) . ?
O4 C34 1.30(2) . ?
O4 H4 1.22(3) . ?
O5 H5A 0.9900 . ?
O5 H5B 0.9900 . ?
C1 C2 1.37(2) . ?
C1 C6 1.40(2) . ?
C2 C3 1.39(2) . ?
C2 C44 1.54(2) . ?
C3 C4 1.42(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(2) . ?
C4 C7 1.50(3) . ?
C5 C6 1.40(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.51(2) . ?
C7 C8 1.50(2) . ?
C7 C9 1.57(3) . ?
C7 C10 1.58(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.52(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.39(2) . ?
C12 C13 1.44(2) . ?
C13 C14 1.37(2) . ?
C14 C15 1.41(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(2) . ?
C15 C18 1.52(3) . ?
C16 C17 1.35(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.52(2) . ?
C18 C20 1.50(3) . ?
C18 C19 1.55(3) . ?
C18 C21 1.56(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.48(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.34(2) . ?
C23 C24 1.42(2) . ?
C24 C25 1.37(2) . ?
C25 C26 1.39(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.38(3) . ?
C26 C29 1.57(3) . ?
C27 C28 1.43(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.52(2) . ?
C29 C32 1.52(3) . ?
C29 C31 1.52(3) . ?
C29 C30 1.57(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.46(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.43(2) . ?
C34 C35 1.44(2) . ?
C35 C36 1.41(2) . ?
C36 C37 1.42(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.38(3) . ?
C37 C40 1.50(3) . ?
C38 C39 1.39(2) . ?
C38 H38 0.9500 . ?
C39 C44 1.50(2) . ?
C40 C42 1.50(3) . ?
C40 C41 1.52(3) . ?
C40 C43 1.58(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O7 C45 1.41(2) . ?
O7 C48 1.45(2) . ?
C45 C46 1.52(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.51(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.53(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
Li3 O9 1.82(3) . ?
Li3 O8 1.90(4) . ?
Li3 O13 1.95(4) . ?
Li3 O12 2.05(4) . ?
Li4 O10 1.89(3) . ?
Li4 O11 1.89(3) . ?
Li4 O14 1.95(3) . ?
Li4 O12 1.96(3) . ?
O8 C49 1.36(2) . ?
O8 H8 1.22(3) . ?
O9 C60 1.39(2) . ?
O9 H10 1.21(2) . ?
O10 C71 1.37(2) . ?
O10 H10 1.22(2) . ?
O11 C82 1.420(19) . ?
O11 H8 1.22(3) . ?
O12 H12A 0.9900 . ?
O12 H12B 0.9900 . ?
C49 C54 1.42(2) . ?
C49 C50 1.42(3) . ?
C50 C51 1.36(3) . ?
C50 C92 1.53(3) . ?
C51 C52 1.41(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.38(3) . ?
C52 C55 1.55(3) . ?
C53 C54 1.40(2) . ?
C53 H53 0.9500 . ?
C54 C59 1.50(2) . ?
C55 C57 1.51(3) . ?
C55 C56 1.52(3) . ?
C55 C58 1.54(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.55(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.35(2) . ?
C60 C65 1.43(2) . ?
C61 C62 1.41(3) . ?
C62 C63 1.40(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.37(2) . ?
C63 C66 1.56(3) . ?
C64 C65 1.39(2) . ?
C64 H64 0.9500 . ?
C65 C70 1.54(3) . ?
C66 C67 1.52(3) . ?
C66 C68 1.55(3) . ?
C66 C69 1.55(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.53(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.37(2) . ?
C71 C76 1.40(2) . ?
C72 C73 1.40(2) . ?
C73 C74 1.40(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.38(3) . ?
C74 C77 1.56(2) . ?
C75 C76 1.39(3) . ?
C75 H75 0.9500 . ?
C76 C81 1.52(3) . ?
C77 C80 1.52(3) . ?
C77 C79 1.53(3) . ?
C77 C78 1.54(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.49(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C87 1.36(2) . ?
C82 C83 1.39(2) . ?
C83 C84 1.39(2) . ?
C84 C85 1.36(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.44(3) . ?
C85 C88 1.55(3) . ?
C86 C87 1.40(3) . ?
C86 H86 0.9500 . ?
C87 C92 1.53(2) . ?
C88 C91 1.48(3) . ?
C88 C89 1.49(3) . ?
C88 C90 1.55(2) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O14 C93 1.43(2) . ?
O14 C96 1.43(2) . ?
C93 C94 1.63(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.49(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.49(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O15 C97 1.41(2) . ?
O15 C100 1.44(3) . ?
C97 C98 1.50(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.49(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.51(4) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
O16 C104 1.41(2) . ?
O16 C101 1.46(2) . ?
C101 C102 1.51(3) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C102 C103 1.51(3) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 C104 1.49(3) . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
O17 C108 1.38(3) . ?
O17 C105 1.45(3) . ?
C105 C106 1.52(3) . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C106 C107 1.51(3) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C107 C108 1.58(3) . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C108 H10T 0.9900 . ?
C108 H10U 0.9900 . ?
O18 C112 1.40(3) . ?
O18 C109 1.48(3) . ?
C109 C110 1.48(3) . ?
C109 H10V 0.9900 . ?
C109 H10W 0.9900 . ?
C110 C111 1.60(4) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.56(3) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
O19 C116 1.41(3) . ?
O19 C113 1.45(2) . ?
C113 C114 1.58(3) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 C115 1.51(3) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 C116 1.48(3) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
O20 C117 1.43(2) . ?
O20 C120 1.45(2) . ?
C117 C118 1.47(3) . ?
C117 H11Q 0.9900 . ?
C117 H11R 0.9900 . ?
C118 C119 1.51(3) . ?
C118 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C119 C120 1.45(3) . ?
C119 H11U 0.9900 . ?
C119 H11V 0.9900 . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?

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 O6 123.4(17) . . ?
O1 Li1 O5 106.7(14) . . ?
O6 Li1 O5 102.4(14) . . ?
O1 Li1 O2 104.2(14) . . ?
O6 Li1 O2 115.9(15) . . ?
O5 Li1 O2 101.9(14) . . ?
O4 Li2 O7 114.9(13) . . ?
O4 Li2 O3 105.3(14) . . ?
O7 Li2 O3 123.4(15) . . ?
O4 Li2 O5 105.6(14) . . ?
O7 Li2 O5 101.5(14) . . ?
O3 Li2 O5 104.2(11) . . ?
C1 O1 Li1 134.5(13) . . ?
C1 O1 H4 110(8) . . ?
Li1 O1 H4 99(8) . . ?
C12 O2 Li1 131.3(13) . . ?
C12 O2 H2 110(7) . . ?
Li1 O2 H2 103(7) . . ?
C23 O3 Li2 128.7(13) . . ?
C23 O3 H2 109(7) . . ?
Li2 O3 H2 100(7) . . ?
C34 O4 Li2 134.5(14) . . ?
C34 O4 H4 116(8) . . ?
Li2 O4 H4 98(8) . . ?
Li1 O5 Li2 100.7(12) . . ?
Li1 O5 H5A 111.6 . . ?
Li2 O5 H5A 111.6 . . ?
Li1 O5 H5B 111.6 . . ?
Li2 O5 H5B 111.6 . . ?
H5A O5 H5B 109.4 . . ?
O1 C1 C2 118.7(14) . . ?
O1 C1 C6 120.6(15) . . ?
C2 C1 C6 120.6(16) . . ?
C1 C2 C3 118.9(15) . . ?
C1 C2 C44 121.9(16) . . ?
C3 C2 C44 119.2(15) . . ?
C2 C3 C4 122.3(17) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.1(16) . . ?
C5 C4 C7 120.3(16) . . ?
C3 C4 C7 122.6(16) . . ?
C4 C5 C6 121.6(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.4(16) . . ?
C5 C6 C11 118.8(15) . . ?
C1 C6 C11 121.6(16) . . ?
C4 C7 C8 113.4(15) . . ?
C4 C7 C9 107.7(16) . . ?
C8 C7 C9 106.4(15) . . ?
C4 C7 C10 110.8(16) . . ?
C8 C7 C10 111.6(16) . . ?
C9 C7 C10 106.5(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 114.4(14) . . ?
C6 C11 H11A 108.7 . . ?
C13 C11 H11A 108.7 . . ?
C6 C11 H11B 108.7 . . ?
C13 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O2 C12 C17 121.3(14) . . ?
O2 C12 C13 119.5(15) . . ?
C17 C12 C13 119.0(16) . . ?
C14 C13 C12 118.2(16) . . ?
C14 C13 C11 118.8(15) . . ?
C12 C13 C11 122.8(16) . . ?
C13 C14 C15 123.5(16) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C16 C15 C14 114.8(16) . . ?
C16 C15 C18 122.8(16) . . ?
C14 C15 C18 122.4(15) . . ?
C17 C16 C15 125.2(16) . . ?
C17 C16 H16 117.4 . . ?
C15 C16 H16 117.4 . . ?
C16 C17 C12 119.1(15) . . ?
C16 C17 C22 121.4(15) . . ?
C12 C17 C22 119.1(16) . . ?
C20 C18 C15 108.2(16) . . ?
C20 C18 C19 108.1(17) . . ?
C15 C18 C19 112.2(16) . . ?
C20 C18 C21 107.5(16) . . ?
C15 C18 C21 111.3(15) . . ?
C19 C18 C21 109.3(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 113.2(14) . . ?
C24 C22 H22A 108.9 . . ?
C17 C22 H22A 108.9 . . ?
C24 C22 H22B 108.9 . . ?
C17 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C28 C23 O3 121.6(16) . . ?
C28 C23 C24 121.3(17) . . ?
O3 C23 C24 117.1(15) . . ?
C25 C24 C23 118.2(15) . . ?
C25 C24 C22 120.0(14) . . ?
C23 C24 C22 121.7(16) . . ?
C24 C25 C26 123.0(15) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 116.9(17) . . ?
C27 C26 C29 120.6(15) . . ?
C25 C26 C29 122.4(15) . . ?
C26 C27 C28 121.9(16) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 118.6(17) . . ?
C23 C28 C33 125.5(16) . . ?
C27 C28 C33 115.8(15) . . ?
C32 C29 C31 111.4(17) . . ?
C32 C29 C30 109.4(16) . . ?
C31 C29 C30 108.5(16) . . ?
C32 C29 C26 111.5(14) . . ?
C31 C29 C26 108.7(15) . . ?
C30 C29 C26 107.2(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 113.9(15) . . ?
C35 C33 H33A 108.8 . . ?
C28 C33 H33A 108.8 . . ?
C35 C33 H33B 108.8 . . ?
C28 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O4 C34 C39 120.7(15) . . ?
O4 C34 C35 119.2(15) . . ?
C39 C34 C35 120.0(16) . . ?
C36 C35 C34 116.4(15) . . ?
C36 C35 C33 120.2(15) . . ?
C34 C35 C33 123.3(16) . . ?
C35 C36 C37 124.5(16) . . ?
C35 C36 H36 117.8 . . ?
C37 C36 H36 117.8 . . ?
C38 C37 C36 115.8(17) . . ?
C38 C37 C40 121.5(16) . . ?
C36 C37 C40 122.5(16) . . ?
C37 C38 C39 124.2(16) . . ?
C37 C38 H38 117.9 . . ?
C39 C38 H38 117.9 . . ?
C38 C39 C34 118.6(15) . . ?
C38 C39 C44 123.1(16) . . ?
C34 C39 C44 118.2(16) . . ?
C37 C40 C42 114.1(16) . . ?
C37 C40 C41 113.6(15) . . ?
C42 C40 C41 109.3(15) . . ?
C37 C40 C43 107.1(15) . . ?
C42 C40 C43 109.2(16) . . ?
C41 C40 C43 102.9(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C2 113.4(14) . . ?
C39 C44 H44A 108.9 . . ?
C2 C44 H44A 108.9 . . ?
C39 C44 H44B 108.9 . . ?
C2 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 O7 C48 111.0(14) . . ?
C45 O7 Li2 127.3(13) . . ?
C48 O7 Li2 115.6(14) . . ?
O7 C45 C46 105.3(15) . . ?
O7 C45 H45A 110.7 . . ?
C46 C45 H45A 110.7 . . ?
O7 C45 H45B 110.7 . . ?
C46 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
C47 C46 C45 103(2) . . ?
C47 C46 H46A 111.2 . . ?
C45 C46 H46A 111.2 . . ?
C47 C46 H46B 111.2 . . ?
C45 C46 H46B 111.2 . . ?
H46A C46 H46B 109.2 . . ?
C46 C47 C48 103.7(18) . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47B 111.0 . . ?
C48 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
O7 C48 C47 105.2(16) . . ?
O7 C48 H48A 110.7 . . ?
C47 C48 H48A 110.7 . . ?
O7 C48 H48B 110.7 . . ?
C47 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
O9 Li3 O8 106(2) . . ?
O9 Li3 O13 125.9(15) . . ?
O8 Li3 O13 116.9(16) . . ?
O9 Li3 O12 104.3(16) . . ?
O8 Li3 O12 99.2(12) . . ?
O13 Li3 O12 99.6(19) . . ?
O10 Li4 O11 103.6(16) . . ?
O10 Li4 O14 114.2(14) . . ?
O11 Li4 O14 125.8(17) . . ?
O10 Li4 O12 105.5(16) . . ?
O11 Li4 O12 103.9(14) . . ?
O14 Li4 O12 101.7(15) . . ?
C49 O8 Li3 129.9(15) . . ?
C49 O8 H8 118(9) . . ?
Li3 O8 H8 98(7) . . ?
C60 O9 Li3 129.5(16) . . ?
C60 O9 H10 115(9) . . ?
Li3 O9 H10 102(9) . . ?
C71 O10 Li4 135.4(14) . . ?
C71 O10 H10 118(9) . . ?
Li4 O10 H10 100(8) . . ?
C82 O11 Li4 131.7(13) . . ?
C82 O11 H8 114(9) . . ?
Li4 O11 H8 94(8) . . ?
Li4 O12 Li3 101.4(15) . . ?
Li4 O12 H12A 111.5 . . ?
Li3 O12 H12A 111.5 . . ?
Li4 O12 H12B 111.5 . . ?
Li3 O12 H12B 111.5 . . ?
H12A O12 H12B 109.3 . . ?
O8 C49 C54 120.8(15) . . ?
O8 C49 C50 122.1(16) . . ?
C54 C49 C50 117.1(16) . . ?
C51 C50 C49 121.5(16) . . ?
C51 C50 C92 119.4(17) . . ?
C49 C50 C92 119.1(16) . . ?
C50 C51 C52 122.1(18) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C53 C52 C51 115.9(16) . . ?
C53 C52 C55 124.4(16) . . ?
C51 C52 C55 119.7(18) . . ?
C52 C53 C54 124.6(16) . . ?
C52 C53 H53 117.7 . . ?
C54 C53 H53 117.7 . . ?
C53 C54 C49 117.9(15) . . ?
C53 C54 C59 120.0(14) . . ?
C49 C54 C59 122.0(15) . . ?
C57 C55 C56 109.3(16) . . ?
C57 C55 C58 106.9(17) . . ?
C56 C55 C58 112.1(17) . . ?
C57 C55 C52 111.5(16) . . ?
C56 C55 C52 108.4(15) . . ?
C58 C55 C52 108.7(16) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 C61 111.8(15) . . ?
C54 C59 H59A 109.3 . . ?
C61 C59 H59A 109.3 . . ?
C54 C59 H59B 109.3 . . ?
C61 C59 H59B 109.3 . . ?
H59A C59 H59B 107.9 . . ?
C61 C60 O9 121.6(16) . . ?
C61 C60 C65 120.7(17) . . ?
O9 C60 C65 117.6(13) . . ?
C60 C61 C62 119.5(17) . . ?
C60 C61 C59 123.0(17) . . ?
C62 C61 C59 117.1(15) . . ?
C63 C62 C61 120.3(15) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 119.6(17) . . ?
C64 C63 C66 120.0(15) . . ?
C62 C63 C66 120.5(15) . . ?
C63 C64 C65 120.8(16) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C64 C65 C60 118.9(15) . . ?
C64 C65 C70 119.2(15) . . ?
C60 C65 C70 122.0(14) . . ?
C67 C66 C68 108.9(16) . . ?
C67 C66 C69 109.0(17) . . ?
C68 C66 C69 108.6(18) . . ?
C67 C66 C63 112.7(15) . . ?
C68 C66 C63 108.2(15) . . ?
C69 C66 C63 109.3(15) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C70 C65 110.6(14) . . ?
C72 C70 H70A 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C72 C70 H70B 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
O10 C71 C72 121.3(14) . . ?
O10 C71 C76 118.9(15) . . ?
C72 C71 C76 119.9(16) . . ?
C71 C72 C73 120.0(15) . . ?
C71 C72 C70 121.3(16) . . ?
C73 C72 C70 118.6(16) . . ?
C72 C73 C74 121.5(17) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C75 C74 C73 117.0(17) . . ?
C75 C74 C77 123.4(15) . . ?
C73 C74 C77 119.6(15) . . ?
C74 C75 C76 122.9(16) . . ?
C74 C75 H75 118.6 . . ?
C76 C75 H75 118.6 . . ?
C75 C76 C71 118.7(16) . . ?
C75 C76 C81 118.8(16) . . ?
C71 C76 C81 122.5(16) . . ?
C80 C77 C79 106.8(16) . . ?
C80 C77 C78 109.9(18) . . ?
C79 C77 C78 108.5(16) . . ?
C80 C77 C74 111.8(14) . . ?
C79 C77 C74 108.5(15) . . ?
C78 C77 C74 111.1(14) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C83 C81 C76 112.0(16) . . ?
C83 C81 H81A 109.2 . . ?
C76 C81 H81A 109.2 . . ?
C83 C81 H81B 109.2 . . ?
C76 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C87 C82 C83 122.8(16) . . ?
C87 C82 O11 117.9(15) . . ?
C83 C82 O11 119.2(15) . . ?
C82 C83 C84 116.3(16) . . ?
C82 C83 C81 124.7(16) . . ?
C84 C83 C81 119.1(15) . . ?
C85 C84 C83 125.7(17) . . ?
C85 C84 H84 117.1 . . ?
C83 C84 H84 117.1 . . ?
C84 C85 C86 115.3(17) . . ?
C84 C85 C88 123.6(16) . . ?
C86 C85 C88 121.1(16) . . ?
C87 C86 C85 121.1(17) . . ?
C87 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
C82 C87 C86 118.6(16) . . ?
C82 C87 C92 123.8(16) . . ?
C86 C87 C92 117.1(16) . . ?
C91 C88 C89 112.7(19) . . ?
C91 C88 C90 106.6(14) . . ?
C89 C88 C90 109.4(15) . . ?
C91 C88 C85 114.6(15) . . ?
C89 C88 C85 108.4(14) . . ?
C90 C88 C85 104.8(16) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C87 C92 C50 115.8(15) . . ?
C87 C92 H92A 108.3 . . ?
C50 C92 H92A 108.3 . . ?
C87 C92 H92B 108.3 . . ?
C50 C92 H92B 108.3 . . ?
H92A C92 H92B 107.4 . . ?
C93 O14 C96 110.5(14) . . ?
C93 O14 Li4 118.8(14) . . ?
C96 O14 Li4 125.2(13) . . ?
O14 C93 C94 105.3(17) . . ?
O14 C93 H93A 110.7 . . ?
C94 C93 H93A 110.7 . . ?
O14 C93 H93B 110.7 . . ?
C94 C93 H93B 110.7 . . ?
H93A C93 H93B 108.8 . . ?
C95 C94 C93 101.5(17) . . ?
C95 C94 H94A 111.5 . . ?
C93 C94 H94A 111.5 . . ?
C95 C94 H94B 111.5 . . ?
C93 C94 H94B 111.5 . . ?
H94A C94 H94B 109.3 . . ?
C94 C95 C96 105.6(18) . . ?
C94 C95 H95A 110.6 . . ?
C96 C95 H95A 110.6 . . ?
C94 C95 H95B 110.6 . . ?
C96 C95 H95B 110.6 . . ?
H95A C95 H95B 108.8 . . ?
O14 C96 C95 107.1(16) . . ?
O14 C96 H96A 110.3 . . ?
C95 C96 H96A 110.3 . . ?
O14 C96 H96B 110.3 . . ?
C95 C96 H96B 110.3 . . ?
H96A C96 H96B 108.6 . . ?
C97 O15 C100 107.5(18) . . ?
O15 C97 C98 107.4(17) . . ?
O15 C97 H97A 110.2 . . ?
C98 C97 H97A 110.2 . . ?
O15 C97 H97B 110.2 . . ?
C98 C97 H97B 110.2 . . ?
H97A C97 H97B 108.5 . . ?
C99 C98 C97 98.7(17) . . ?
C99 C98 H98A 112.0 . . ?
C97 C98 H98A 112.0 . . ?
C99 C98 H98B 112.0 . . ?
C97 C98 H98B 112.0 . . ?
H98A C98 H98B 109.7 . . ?
C98 C99 C100 104.6(18) . . ?
C98 C99 H99A 110.8 . . ?
C100 C99 H99A 110.8 . . ?
C98 C99 H99B 110.8 . . ?
C100 C99 H99B 110.8 . . ?
H99A C99 H99B 108.9 . . ?
O15 C100 C99 105.4(17) . . ?
O15 C100 H10D 110.7 . . ?
C99 C100 H10D 110.7 . . ?
O15 C100 H10E 110.7 . . ?
C99 C100 H10E 110.7 . . ?
H10D C100 H10E 108.8 . . ?
C104 O16 C101 110.2(14) . . ?
O16 C101 C102 104.2(15) . . ?
O16 C101 H10F 110.9 . . ?
C102 C101 H10F 110.9 . . ?
O16 C101 H10G 110.9 . . ?
C102 C101 H10G 110.9 . . ?
H10F C101 H10G 108.9 . . ?
C101 C102 C103 103.4(17) . . ?
C101 C102 H10H 111.1 . . ?
C103 C102 H10H 111.1 . . ?
C101 C102 H10I 111.1 . . ?
C103 C102 H10I 111.1 . . ?
H10H C102 H10I 109.0 . . ?
C104 C103 C102 101.8(15) . . ?
C104 C103 H10J 111.4 . . ?
C102 C103 H10J 111.4 . . ?
C104 C103 H10K 111.4 . . ?
C102 C103 H10K 111.4 . . ?
H10J C103 H10K 109.3 . . ?
O16 C104 C103 106.4(16) . . ?
O16 C104 H10L 110.4 . . ?
C103 C104 H10L 110.4 . . ?
O16 C104 H10M 110.4 . . ?
C103 C104 H10M 110.4 . . ?
H10L C104 H10M 108.6 . . ?
C108 O17 C105 110.3(16) . . ?
O17 C105 C106 101.5(16) . . ?
O17 C105 H10N 111.5 . . ?
C106 C105 H10N 111.5 . . ?
O17 C105 H10O 111.5 . . ?
C106 C105 H10O 111.5 . . ?
H10N C105 H10O 109.3 . . ?
C107 C106 C105 108.4(19) . . ?
C107 C106 H10P 110.0 . . ?
C105 C106 H10P 110.0 . . ?
C107 C106 H10Q 110.0 . . ?
C105 C106 H10Q 110.0 . . ?
H10P C106 H10Q 108.4 . . ?
C106 C107 C108 101.9(19) . . ?
C106 C107 H10R 111.4 . . ?
C108 C107 H10R 111.4 . . ?
C106 C107 H10S 111.4 . . ?
C108 C107 H10S 111.4 . . ?
H10R C107 H10S 109.2 . . ?
O17 C108 C107 105.0(19) . . ?
O17 C108 H10T 110.7 . . ?
C107 C108 H10T 110.7 . . ?
O17 C108 H10U 110.7 . . ?
C107 C108 H10U 110.7 . . ?
H10T C108 H10U 108.8 . . ?
C112 O18 C109 106.3(15) . . ?
O18 C109 C110 104.2(19) . . ?
O18 C109 H10V 110.9 . . ?
C110 C109 H10V 110.9 . . ?
O18 C109 H10W 110.9 . . ?
C110 C109 H10W 110.9 . . ?
H10V C109 H10W 108.9 . . ?
C109 C110 C111 107.2(19) . . ?
C109 C110 H11C 110.3 . . ?
C111 C110 H11C 110.3 . . ?
C109 C110 H11D 110.3 . . ?
C111 C110 H11D 110.3 . . ?
H11C C110 H11D 108.5 . . ?
C112 C111 C110 99.6(18) . . ?
C112 C111 H11E 111.8 . . ?
C110 C111 H11E 111.8 . . ?
C112 C111 H11F 111.8 . . ?
C110 C111 H11F 111.8 . . ?
H11E C111 H11F 109.6 . . ?
O18 C112 C111 105.4(18) . . ?
O18 C112 H11G 110.7 . . ?
C111 C112 H11G 110.7 . . ?
O18 C112 H11H 110.7 . . ?
C111 C112 H11H 110.7 . . ?
H11G C112 H11H 108.8 . . ?
C116 O19 C113 110.3(16) . . ?
O19 C113 C114 105.2(15) . . ?
O19 C113 H11I 110.7 . . ?
C114 C113 H11I 110.7 . . ?
O19 C113 H11J 110.7 . . ?
C114 C113 H11J 110.7 . . ?
H11I C113 H11J 108.8 . . ?
C115 C114 C113 102.8(15) . . ?
C115 C114 H11K 111.2 . . ?
C113 C114 H11K 111.2 . . ?
C115 C114 H11L 111.2 . . ?
C113 C114 H11L 111.2 . . ?
H11K C114 H11L 109.1 . . ?
C116 C115 C114 106.6(19) . . ?
C116 C115 H11M 110.4 . . ?
C114 C115 H11M 110.4 . . ?
C116 C115 H11N 110.4 . . ?
C114 C115 H11N 110.4 . . ?
H11M C115 H11N 108.6 . . ?
O19 C116 C115 106(2) . . ?
O19 C116 H11O 110.6 . . ?
C115 C116 H11O 110.6 . . ?
O19 C116 H11P 110.6 . . ?
C115 C116 H11P 110.6 . . ?
H11O C116 H11P 108.8 . . ?
C117 O20 C120 107.7(15) . . ?
O20 C117 C118 107.3(16) . . ?
O20 C117 H11Q 110.3 . . ?
C118 C117 H11Q 110.3 . . ?
O20 C117 H11R 110.3 . . ?
C118 C117 H11R 110.3 . . ?
H11Q C117 H11R 108.5 . . ?
C117 C118 C119 105.6(16) . . ?
C117 C118 H11S 110.6 . . ?
C119 C118 H11S 110.6 . . ?
C117 C118 H11T 110.6 . . ?
C119 C118 H11T 110.6 . . ?
H11S C118 H11T 108.8 . . ?
C120 C119 C118 102.2(17) . . ?
C120 C119 H11U 111.3 . . ?
C118 C119 H11U 111.3 . . ?
C120 C119 H11V 111.3 . . ?
C118 C119 H11V 111.3 . . ?
H11U C119 H11V 109.2 . . ?
C119 C120 O20 106.8(19) . . ?
C119 C120 H12C 110.4 . . ?
O20 C120 H12C 110.4 . . ?
C119 C120 H12D 110.4 . . ?
O20 C120 H12D 110.4 . . ?
H12C C120 H12D 108.6 . . ?

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
O6 Li1 O1 C1 -74(3) . . . . ?
O5 Li1 O1 C1 168.2(15) . . . . ?
O2 Li1 O1 C1 61(2) . . . . ?
O7 Li2 O4 C34 70(2) . . . . ?
O3 Li2 O4 C34 -69(2) . . . . ?
O5 Li2 O4 C34 -178.7(15) . . . . ?
Li1 O1 C1 C2 -176.4(17) . . . . ?
Li1 O1 C1 C6 5(3) . . . . ?
O1 C1 C2 C3 -177.0(15) . . . . ?
C6 C1 C2 C3 2(3) . . . . ?
O1 C1 C2 C44 2(3) . . . . ?
C6 C1 C2 C44 -179.3(16) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C44 C2 C3 C4 -179.5(16) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C2 C3 C4 C7 177.3(17) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C7 C4 C5 C6 -175.6(16) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C4 C5 C6 C11 -179.5(15) . . . . ?
O1 C1 C6 C5 178.7(15) . . . . ?
C2 C1 C6 C5 0(3) . . . . ?
O1 C1 C6 C11 -5(3) . . . . ?
C2 C1 C6 C11 176.3(16) . . . . ?
C5 C4 C7 C8 173.2(16) . . . . ?
C3 C4 C7 C8 -7(2) . . . . ?
C5 C4 C7 C9 56(2) . . . . ?
C3 C4 C7 C9 -124.1(19) . . . . ?
C5 C4 C7 C10 -61(2) . . . . ?
C3 C4 C7 C10 119.8(19) . . . . ?
C5 C6 C11 C13 82.5(19) . . . . ?
C1 C6 C11 C13 -94(2) . . . . ?
Li1 O2 C12 C17 173.5(16) . . . . ?
Li1 O2 C12 C13 -11(2) . . . . ?
O2 C12 C13 C14 -174.1(15) . . . . ?
C17 C12 C13 C14 1(2) . . . . ?
O2 C12 C13 C11 11(2) . . . . ?
C17 C12 C13 C11 -173.9(16) . . . . ?
C6 C11 C13 C14 -85(2) . . . . ?
C6 C11 C13 C12 90(2) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C11 C13 C14 C15 175.5(16) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C13 C14 C15 C18 174.8(17) . . . . ?
C14 C15 C16 C17 5(3) . . . . ?
C18 C15 C16 C17 -173.1(17) . . . . ?
C15 C16 C17 C12 -3(3) . . . . ?
C15 C16 C17 C22 -176.0(16) . . . . ?
O2 C12 C17 C16 175.5(14) . . . . ?
C13 C12 C17 C16 0(2) . . . . ?
O2 C12 C17 C22 -12(2) . . . . ?
C13 C12 C17 C22 173.0(14) . . . . ?
C16 C15 C18 C20 68(2) . . . . ?
C14 C15 C18 C20 -110(2) . . . . ?
C16 C15 C18 C19 -173.1(17) . . . . ?
C14 C15 C18 C19 9(3) . . . . ?
C16 C15 C18 C21 -50(2) . . . . ?
C14 C15 C18 C21 132.2(19) . . . . ?
C16 C17 C22 C24 93(2) . . . . ?
C12 C17 C22 C24 -80(2) . . . . ?
Li2 O3 C23 C28 14(2) . . . . ?
Li2 O3 C23 C24 -167.7(15) . . . . ?
C28 C23 C24 C25 -1(2) . . . . ?
O3 C23 C24 C25 -178.9(14) . . . . ?
C28 C23 C24 C22 -178.0(16) . . . . ?
O3 C23 C24 C22 4(2) . . . . ?
C17 C22 C24 C25 -89(2) . . . . ?
C17 C22 C24 C23 88(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C22 C24 C25 C26 175.1(15) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C24 C25 C26 C29 -178.6(15) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C29 C26 C27 C28 -179.6(16) . . . . ?
O3 C23 C28 C27 -179.5(15) . . . . ?
C24 C23 C28 C27 3(2) . . . . ?
O3 C23 C28 C33 -4(3) . . . . ?
C24 C23 C28 C33 178.1(15) . . . . ?
C26 C27 C28 C23 -2(3) . . . . ?
C26 C27 C28 C33 -177.4(15) . . . . ?
C27 C26 C29 C32 -11(2) . . . . ?
C25 C26 C29 C32 171.2(16) . . . . ?
C27 C26 C29 C31 112.7(19) . . . . ?
C25 C26 C29 C31 -66(2) . . . . ?
C27 C26 C29 C30 -130.2(16) . . . . ?
C25 C26 C29 C30 52(2) . . . . ?
C23 C28 C33 C35 -97(2) . . . . ?
C27 C28 C33 C35 79(2) . . . . ?
Li2 O4 C34 C39 179.4(15) . . . . ?
Li2 O4 C34 C35 4(3) . . . . ?
O4 C34 C35 C36 -177.9(15) . . . . ?
C39 C34 C35 C36 7(2) . . . . ?
O4 C34 C35 C33 5(2) . . . . ?
C39 C34 C35 C33 -170.5(16) . . . . ?
C28 C33 C35 C36 -90.9(19) . . . . ?
C28 C33 C35 C34 86(2) . . . . ?
C34 C35 C36 C37 -4(3) . . . . ?
C33 C35 C36 C37 173.3(17) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C35 C36 C37 C40 176.4(17) . . . . ?
C36 C37 C38 C39 -1(3) . . . . ?
C40 C37 C38 C39 -176.1(17) . . . . ?
C37 C38 C39 C34 3(3) . . . . ?
C37 C38 C39 C44 -177.1(17) . . . . ?
O4 C34 C39 C38 178.2(15) . . . . ?
C35 C34 C39 C38 -7(2) . . . . ?
O4 C34 C39 C44 -1(2) . . . . ?
C35 C34 C39 C44 173.9(14) . . . . ?
C38 C37 C40 C42 58(2) . . . . ?
C36 C37 C40 C42 -117(2) . . . . ?
C38 C37 C40 C41 -175.7(18) . . . . ?
C36 C37 C40 C41 9(3) . . . . ?
C38 C37 C40 C43 -63(2) . . . . ?
C36 C37 C40 C43 122.1(19) . . . . ?
C38 C39 C44 C2 98(2) . . . . ?
C34 C39 C44 C2 -83(2) . . . . ?
C1 C2 C44 C39 88(2) . . . . ?
C3 C2 C44 C39 -93.0(19) . . . . ?
C48 O7 C45 C46 22(2) . . . . ?
Li2 O7 C45 C46 -129.1(18) . . . . ?
O7 C45 C46 C47 -34(2) . . . . ?
C45 C46 C47 C48 32(2) . . . . ?
C45 O7 C48 C47 -1(2) . . . . ?
Li2 O7 C48 C47 153.7(17) . . . . ?
C46 C47 C48 O7 -20(2) . . . . ?
O9 Li3 O8 C49 68(2) . . . . ?
O13 Li3 O8 C49 -79(3) . . . . ?
O12 Li3 O8 C49 175.5(13) . . . . ?
O8 Li3 O9 C60 -60(2) . . . . ?
O13 Li3 O9 C60 82(3) . . . . ?
O12 Li3 O9 C60 -164.5(13) . . . . ?
Li4 Li3 O9 C60 -134.5(14) . . . . ?
O11 Li4 O10 C71 65(2) . . . . ?
O14 Li4 O10 C71 -75(2) . . . . ?
O12 Li4 O10 C71 174.1(14) . . . . ?
O10 Li4 O11 C82 -54(2) . . . . ?
O14 Li4 O11 C82 80(2) . . . . ?
O12 Li4 O11 C82 -164.4(13) . . . . ?
Li3 O8 C49 C54 1(3) . . . . ?
Li3 O8 C49 C50 -176.1(17) . . . . ?
O8 C49 C50 C51 -174.0(15) . . . . ?
C54 C49 C50 C51 8(2) . . . . ?
O8 C49 C50 C92 6(2) . . . . ?
C54 C49 C50 C92 -171.9(14) . . . . ?
C49 C50 C51 C52 -2(3) . . . . ?
C92 C50 C51 C52 178.6(15) . . . . ?
C50 C51 C52 C53 -2(3) . . . . ?
C50 C51 C52 C55 176.1(16) . . . . ?
C51 C52 C53 C54 -2(3) . . . . ?
C55 C52 C53 C54 -179.6(17) . . . . ?
C52 C53 C54 C49 9(3) . . . . ?
C52 C53 C54 C59 -176.3(17) . . . . ?
O8 C49 C54 C53 171.0(15) . . . . ?
C50 C49 C54 C53 -11(2) . . . . ?
O8 C49 C54 C59 -4(2) . . . . ?
C50 C49 C54 C59 173.7(15) . . . . ?
C53 C52 C55 C57 125(2) . . . . ?
C51 C52 C55 C57 -53(2) . . . . ?
C53 C52 C55 C56 -115(2) . . . . ?
C51 C52 C55 C56 67(2) . . . . ?
C53 C52 C55 C58 7(3) . . . . ?
C51 C52 C55 C58 -170.5(17) . . . . ?
C53 C54 C59 C61 95.3(18) . . . . ?
C49 C54 C59 C61 -89.9(19) . . . . ?
Li3 O9 C60 C61 -9(2) . . . . ?
Li3 O9 C60 C65 172.8(16) . . . . ?
O9 C60 C61 C62 177.8(14) . . . . ?
C65 C60 C61 C62 -4(2) . . . . ?
O9 C60 C61 C59 4(2) . . . . ?
C65 C60 C61 C59 -177.5(15) . . . . ?
C54 C59 C61 C60 95(2) . . . . ?
C54 C59 C61 C62 -78.6(19) . . . . ?
C60 C61 C62 C63 5(2) . . . . ?
C59 C61 C62 C63 179.4(15) . . . . ?
C61 C62 C63 C64 -3(2) . . . . ?
C61 C62 C63 C66 177.0(15) . . . . ?
C62 C63 C64 C65 0(2) . . . . ?
C66 C63 C64 C65 179.4(15) . . . . ?
C63 C64 C65 C60 2(2) . . . . ?
C63 C64 C65 C70 -178.8(15) . . . . ?
C61 C60 C65 C64 0(2) . . . . ?
O9 C60 C65 C64 178.8(13) . . . . ?
C61 C60 C65 C70 -179.0(15) . . . . ?
O9 C60 C65 C70 0(2) . . . . ?
C64 C63 C66 C67 -174.7(16) . . . . ?
C62 C63 C66 C67 5(2) . . . . ?
C64 C63 C66 C68 65(2) . . . . ?
C62 C63 C66 C68 -115.4(19) . . . . ?
C64 C63 C66 C69 -53(2) . . . . ?
C62 C63 C66 C69 126.6(19) . . . . ?
C64 C65 C70 C72 92.9(18) . . . . ?
C60 C65 C70 C72 -87.9(19) . . . . ?
Li4 O10 C71 C72 -180.0(18) . . . . ?
Li4 O10 C71 C76 1(3) . . . . ?
O10 C71 C72 C73 -177.8(15) . . . . ?
C76 C71 C72 C73 1(2) . . . . ?
O10 C71 C72 C70 6(3) . . . . ?
C76 C71 C72 C70 -175.0(15) . . . . ?
C65 C70 C72 C71 80(2) . . . . ?
C65 C70 C72 C73 -96.6(18) . . . . ?
C71 C72 C73 C74 1(3) . . . . ?
C70 C72 C73 C74 177.4(16) . . . . ?
C72 C73 C74 C75 -1(3) . . . . ?
C72 C73 C74 C77 177.8(15) . . . . ?
C73 C74 C75 C76 -1(3) . . . . ?
C77 C74 C75 C76 -179.8(16) . . . . ?
C74 C75 C76 C71 3(3) . . . . ?
C74 C75 C76 C81 -174.8(17) . . . . ?
O10 C71 C76 C75 175.9(15) . . . . ?
C72 C71 C76 C75 -3(2) . . . . ?
O10 C71 C76 C81 -6(2) . . . . ?
C72 C71 C76 C81 174.6(16) . . . . ?
C75 C74 C77 C80 -11(2) . . . . ?
C73 C74 C77 C80 170.5(18) . . . . ?
C75 C74 C77 C79 107(2) . . . . ?
C73 C74 C77 C79 -72(2) . . . . ?
C75 C74 C77 C78 -133.9(19) . . . . ?
C73 C74 C77 C78 47(2) . . . . ?
C75 C76 C81 C83 89.2(19) . . . . ?
C71 C76 C81 C83 -89(2) . . . . ?
Li4 O11 C82 C87 172.6(18) . . . . ?
Li4 O11 C82 C83 -9(2) . . . . ?
C87 C82 C83 C84 -1(2) . . . . ?
O11 C82 C83 C84 -178.8(14) . . . . ?
C87 C82 C83 C81 179.5(18) . . . . ?
O11 C82 C83 C81 1(2) . . . . ?
C76 C81 C83 C82 98(2) . . . . ?
C76 C81 C83 C84 -81.8(19) . . . . ?
C82 C83 C84 C85 -2(3) . . . . ?
C81 C83 C84 C85 177.7(18) . . . . ?
C83 C84 C85 C86 2(3) . . . . ?
C83 C84 C85 C88 -178.7(16) . . . . ?
C84 C85 C86 C87 1(3) . . . . ?
C88 C85 C86 C87 -178.3(17) . . . . ?
C83 C82 C87 C86 3(3) . . . . ?
O11 C82 C87 C86 -178.4(15) . . . . ?
C83 C82 C87 C92 174.6(17) . . . . ?
O11 C82 C87 C92 -7(3) . . . . ?
C85 C86 C87 C82 -4(3) . . . . ?
C85 C86 C87 C92 -175.4(16) . . . . ?
C84 C85 C88 C91 177.0(18) . . . . ?
C86 C85 C88 C91 -4(2) . . . . ?
C84 C85 C88 C89 50(2) . . . . ?
C86 C85 C88 C89 -130.4(18) . . . . ?
C84 C85 C88 C90 -67(2) . . . . ?
C86 C85 C88 C90 112.9(18) . . . . ?
C82 C87 C92 C50 -82(2) . . . . ?
C86 C87 C92 C50 89(2) . . . . ?
C51 C50 C92 C87 -102.0(19) . . . . ?
C49 C50 C92 C87 78(2) . . . . ?
C96 O14 C93 C94 0(2) . . . . ?
Li4 O14 C93 C94 -155.3(17) . . . . ?
O14 C93 C94 C95 19(2) . . . . ?
C93 C94 C95 C96 -30(2) . . . . ?
C93 O14 C96 C95 -19(2) . . . . ?
Li4 O14 C96 C95 134.2(18) . . . . ?
C94 C95 C96 O14 32(2) . . . . ?
C100 O15 C97 C98 25(2) . . . . ?
O15 C97 C98 C99 -39(2) . . . . ?
C97 C98 C99 C100 37(2) . . . . ?
C97 O15 C100 C99 0(2) . . . . ?
C98 C99 C100 O15 -24(2) . . . . ?
C104 O16 C101 C102 -7(2) . . . . ?
O16 C101 C102 C103 27(2) . . . . ?
C101 C102 C103 C104 -37(2) . . . . ?
C101 O16 C104 C103 -17(2) . . . . ?
C102 C103 C104 O16 33(2) . . . . ?
C108 O17 C105 C106 -36(3) . . . . ?
O17 C105 C106 C107 22(3) . . . . ?
C105 C106 C107 C108 -3(3) . . . . ?
C105 O17 C108 C107 35(2) . . . . ?
C106 C107 C108 O17 -19(2) . . . . ?
C112 O18 C109 C110 -39(2) . . . . ?
O18 C109 C110 C111 18(2) . . . . ?
C109 C110 C111 C112 5(2) . . . . ?
C109 O18 C112 C111 43(2) . . . . ?
C110 C111 C112 O18 -29(2) . . . . ?
C116 O19 C113 C114 16(2) . . . . ?
O19 C113 C114 C115 4(2) . . . . ?
C113 C114 C115 C116 -21(2) . . . . ?
C113 O19 C116 C115 -29(2) . . . . ?
C114 C115 C116 O19 31(3) . . . . ?
C120 O20 C117 C118 -6(2) . . . . ?
O20 C117 C118 C119 -14(2) . . . . ?
C117 C118 C119 C120 28(3) . . . . ?
C118 C119 C120 O20 -32(2) . . . . ?
C117 O20 C120 C119 25(2) . . . . ?

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
_geom_hbond_publ_flag
O3 H2 O2 1.23(2) 1.23(2) 2.453(14) 172(14) . yes
O4 H4 O1 1.22(3) 1.23(3) 2.430(15) 165(12) . yes
O5 H5A O8 0.99 1.85 2.785(16) 155.4 . yes
O5 H5B O19 0.99 1.75 2.687(17) 157.4 . yes
O9 H10 O10 1.21(2) 1.22(2) 2.423(15) 171(15) . yes
O12 H12A O2 0.99 1.83 2.754(16) 154.6 . yes
O12 H12B O20 0.99 1.77 2.704(18) 155.9 . yes
C120 H12C O9 0.99 2.61 3.42(2) 139.5 . yes

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.119


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2038619'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: Behind beam stop.
;
# Added during the CSD deposition process: Wednesday 03 March 2021 09:50 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H136 Li8 O26.72 S8, 8(C4 H8 O)'
_chemical_formula_sum            'C136 H200 Li8 O34.72 S8'
_chemical_formula_weight         2702.48

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   17.8795(13)
_cell_length_b                   23.8479(17)
_cell_length_c                   17.9950(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.9050(11)
_cell_angle_gamma                90
_cell_volume                     7118.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    80506
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             2892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.199
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_radiation_monochromator  Graphite
_diffrn_measurement_specimen_support MiTeGen
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            66538
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.452
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             16117
_reflns_number_gt                13043
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1817P)²+5.7850P] 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         16117
_refine_ls_number_parameters     965
_refine_ls_number_restraints     824
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.2797
_refine_ls_wR_factor_gt          0.2577
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.0151(3) 0.4925(2) 0.0842(3) 0.0315(10) Uani 1 1 d . . . . .
Li2 Li 0.0552(3) 0.3991(2) 0.0236(3) 0.0345(11) Uani 1 1 d . . . . .
Li3 Li 0.0231(3) 0.4111(2) -0.1442(3) 0.0323(10) Uani 1 1 d . . . . .
Li4 Li 0.0362(3) 0.2931(2) 0.1539(3) 0.0390(12) Uani 1 1 d . . . . .
O1 O 0.11368(12) 0.44921(8) 0.10435(12) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.17765(16) 0.44126(11) 0.16685(16) 0.0260(5) Uani 1 1 d . . . . .
C2 C 0.22194(17) 0.39002(11) 0.18544(17) 0.0279(5) Uani 1 1 d . . . . .
C3 C 0.29463(18) 0.38427(12) 0.25057(18) 0.0306(6) Uani 1 1 d . . . . .
H3 H 0.321755 0.349206 0.259151 0.037 Uiso 1 1 calc R U . . .
C4 C 0.32887(18) 0.42811(13) 0.30349(18) 0.0318(6) Uani 1 1 d . . . . .
C5 C 0.28397(17) 0.47822(12) 0.28981(17) 0.0303(6) Uani 1 1 d . . . . .
H5 H 0.303600 0.508643 0.325963 0.036 Uiso 1 1 calc R U . . .
C6 C 0.21170(17) 0.48426(11) 0.22481(17) 0.0274(5) Uani 1 1 d . . . . .
C7 C 0.4106(2) 0.42395(14) 0.3726(2) 0.0386(7) Uani 1 1 d . . . . .
C8 C 0.4524(2) 0.36810(16) 0.3712(2) 0.0516(9) Uani 1 1 d . . . . .
H8A H 0.416536 0.337053 0.371401 0.077 Uiso 1 1 calc R U . . .
H8B H 0.502312 0.365477 0.418604 0.077 Uiso 1 1 calc R U . . .
H8C H 0.465004 0.366052 0.322766 0.077 Uiso 1 1 calc R U . . .
C9 C 0.4657(2) 0.47160(16) 0.3664(2) 0.0466(8) Uani 1 1 d . . . . .
H9A H 0.474342 0.468201 0.315923 0.070 Uiso 1 1 calc R U . . .
H9B H 0.517614 0.469236 0.411435 0.070 Uiso 1 1 calc R U . . .
H9C H 0.440312 0.507782 0.367909 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3991(2) 0.42873(19) 0.4523(2) 0.0500(9) Uani 1 1 d . . . . .
H10A H 0.370482 0.463629 0.453199 0.075 Uiso 1 1 calc R U . . .
H10B H 0.451831 0.428905 0.496299 0.075 Uiso 1 1 calc R U . . .
H10C H 0.367478 0.396726 0.458429 0.075 Uiso 1 1 calc R U . . .
S1 S 0.15964(4) 0.54838(3) 0.21440(4) 0.02639(18) Uani 1 1 d . . . . .
O5 O 0.07404(12) 0.53542(9) 0.19559(12) 0.0299(4) Uani 1 1 d . . . . .
O6 O 0.20224(19) 0.58017(13) 0.28511(19) 0.0329(11) Uani 0.681(10) 1 d . . . .
.
O2 O 0.04017(11) 0.55659(8) 0.02992(12) 0.0272(4) Uani 1 1 d . . . . .
C11 C 0.11057(16) 0.58042(11) 0.05194(16) 0.0255(5) Uani 1 1 d . . . . .
C12 C 0.16982(16) 0.58265(11) 0.13104(17) 0.0260(5) Uani 1 1 d . . . . .
C13 C 0.23878(17) 0.61602(11) 0.15167(18) 0.0283(5) Uani 1 1 d . . . . .
H13 H 0.275344 0.616424 0.205849 0.034 Uiso 1 1 calc R U . . .
C14 C 0.25609(18) 0.64868(12) 0.09606(19) 0.0305(6) Uani 1 1 d . . . . .
C15 C 0.20279(17) 0.64402(12) 0.01721(18) 0.0304(6) Uani 1 1 d . . . . .
H15 H 0.213407 0.664120 -0.023370 0.036 Uiso 1 1 calc R U . . .
C16 C 0.13437(17) 0.61072(11) -0.00383(17) 0.0271(5) Uani 1 1 d . . . . .
C17 C 0.32705(19) 0.68985(13) 0.1197(2) 0.0355(6) Uani 1 1 d . . . . .
C18 C 0.2925(3) 0.74979(16) 0.1031(3) 0.0539(10) Uani 1 1 d . . . . .
H18A H 0.336876 0.776751 0.115250 0.081 Uiso 1 1 calc R U . . .
H18B H 0.261685 0.757591 0.136973 0.081 Uiso 1 1 calc R U . . .
H18C H 0.257127 0.753127 0.046648 0.081 Uiso 1 1 calc R U . . .
C19 C 0.3809(3) 0.6866(2) 0.2088(2) 0.0555(10) Uani 1 1 d . . . . .
H19A H 0.402815 0.648595 0.221699 0.083 Uiso 1 1 calc R U . . .
H19B H 0.348974 0.695625 0.241250 0.083 Uiso 1 1 calc R U . . .
H19C H 0.425286 0.713461 0.220534 0.083 Uiso 1 1 calc R U . . .
C20 C 0.3785(2) 0.67919(17) 0.0705(3) 0.0495(9) Uani 1 1 d . . . . .
H20A H 0.400396 0.641059 0.080663 0.074 Uiso 1 1 calc R U . . .
H20B H 0.422906 0.706260 0.085542 0.074 Uiso 1 1 calc R U . . .
H20C H 0.345363 0.683369 0.013453 0.074 Uiso 1 1 calc R U . . .
S2 S 0.06805(4) 0.60800(3) -0.10695(4) 0.02756(18) Uani 1 1 d . . . . .
O7 O 0.06371(13) 0.66741(8) -0.13828(13) 0.0328(5) Uani 1 1 d . . . . .
O3 O 0.08159(12) 0.48795(8) -0.10528(12) 0.0279(4) Uani 1 1 d . . . . .
C21 C 0.12661(16) 0.51064(12) -0.13800(16) 0.0267(5) Uani 1 1 d . . . . .
C22 C 0.13137(16) 0.56981(12) -0.14522(16) 0.0264(5) Uani 1 1 d . . . . .
C23 C 0.17911(17) 0.59705(12) -0.17917(17) 0.0296(6) Uani 1 1 d . . . . .
H23 H 0.178078 0.636812 -0.182636 0.036 Uiso 1 1 calc R U . . .
C24 C 0.22908(18) 0.56622(13) -0.20852(18) 0.0307(6) Uani 1 1 d . . . . .
C25 C 0.22576(17) 0.50800(13) -0.20374(17) 0.0304(6) Uani 1 1 d . . . . .
H25 H 0.258415 0.486031 -0.223777 0.036 Uiso 1 1 calc R U . . .
C26 C 0.17640(17) 0.48066(12) -0.17073(17) 0.0276(5) Uani 1 1 d . . . . .
C27 C 0.28100(19) 0.59539(14) -0.2484(2) 0.0366(7) Uani 1 1 d . . . . .
C28 C 0.3046(2) 0.65491(16) -0.2148(2) 0.0460(8) Uani 1 1 d . . . . .
H28A H 0.340043 0.671824 -0.239027 0.069 Uiso 1 1 calc R U . . .
H28B H 0.332840 0.652995 -0.156597 0.069 Uiso 1 1 calc R U . . .
H28C H 0.255881 0.677809 -0.227484 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3589(3) 0.56324(19) -0.2322(4) 0.0742(16) Uani 1 1 d . . . . .
H29A H 0.347768 0.529606 -0.265872 0.111 Uiso 1 1 calc R U . . .
H29B H 0.381947 0.552277 -0.175656 0.111 Uiso 1 1 calc R U . . .
H29C H 0.397352 0.587128 -0.244606 0.111 Uiso 1 1 calc R U . . .
C30 C 0.2316(3) 0.6009(2) -0.3378(2) 0.0610(12) Uani 1 1 d . . . . .
H30A H 0.262857 0.621416 -0.363530 0.091 Uiso 1 1 calc R U . . .
H30B H 0.181640 0.621336 -0.345641 0.091 Uiso 1 1 calc R U . . .
H30C H 0.218449 0.563477 -0.361628 0.091 Uiso 1 1 calc R U . . .
S3 S 0.17055(4) 0.40680(3) -0.17842(4) 0.02831(18) Uani 1 1 d . . . . .
O8 O 0.08574(13) 0.39184(8) -0.21056(12) 0.0309(4) Uani 1 1 d . . . . .
O9 O 0.21715(15) 0.38996(10) -0.22488(14) 0.0382(5) Uani 1 1 d . . . . .
O4 O 0.09808(12) 0.37639(8) -0.05063(12) 0.0281(4) Uani 1 1 d . . . . .
C31 C 0.17297(16) 0.36619(11) -0.03100(16) 0.0255(5) Uani 1 1 d . . . . .
C32 C 0.21719(17) 0.37596(11) -0.08240(17) 0.0269(5) Uani 1 1 d . . . . .
C33 C 0.29757(18) 0.36073(12) -0.06115(18) 0.0308(6) Uani 1 1 d . . . . .
H33 H 0.323215 0.367949 -0.097874 0.037 Uiso 1 1 calc R U . . .
C34 C 0.34202(17) 0.33536(12) 0.01159(19) 0.0312(6) Uani 1 1 d . . . . .
C35 C 0.30210(18) 0.32681(12) 0.06341(18) 0.0304(6) Uani 1 1 d . . . . .
H35 H 0.330602 0.309980 0.113965 0.036 Uiso 1 1 calc R U . . .
C36 C 0.22196(17) 0.34186(11) 0.04439(17) 0.0273(5) Uani 1 1 d . . . . .
C37 C 0.42913(19) 0.31672(14) 0.0310(2) 0.0372(7) Uani 1 1 d . . . . .
C38 C 0.4778(2) 0.36491(15) 0.0155(2) 0.0441(8) Uani 1 1 d . . . . .
H38A H 0.456664 0.373781 -0.041860 0.066 Uiso 1 1 calc R U . . .
H38B H 0.534475 0.353828 0.032419 0.066 Uiso 1 1 calc R U . . .
H38C H 0.473304 0.398011 0.045810 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4705(2) 0.2985(2) 0.1189(3) 0.0546(10) Uani 1 1 d . . . . .
H39A H 0.472816 0.330426 0.154040 0.082 Uiso 1 1 calc R U . . .
H39B H 0.525299 0.285600 0.128338 0.082 Uiso 1 1 calc R U . . .
H39C H 0.439693 0.267994 0.130323 0.082 Uiso 1 1 calc R U . . .
C40 C 0.4294(2) 0.26703(16) -0.0230(3) 0.0502(9) Uani 1 1 d . . . . .
H40A H 0.397348 0.236303 -0.014064 0.075 Uiso 1 1 calc R U . . .
H40B H 0.484941 0.254302 -0.010225 0.075 Uiso 1 1 calc R U . . .
H40C H 0.406137 0.278752 -0.079206 0.075 Uiso 1 1 calc R U . . .
S4 S 0.18748(4) 0.33062(3) 0.12351(4) 0.02764(18) Uani 1 1 d . . . . .
O10 O 0.09793(13) 0.32974(9) 0.09294(13) 0.0319(4) Uani 1 1 d . . . . .
O11 O 0.2286(2) 0.28265(13) 0.1679(2) 0.0369(11) Uani 0.680(10) 1 d . . . . .
O12 O -0.05212(13) 0.34209(9) -0.18033(13) 0.0345(5) Uani 1 1 d . . . . .
C41 C -0.0746(2) 0.32262(15) -0.2611(2) 0.0410(7) Uani 1 1 d . . . . .
H41A H -0.026614 0.310097 -0.271538 0.049 Uiso 1 1 calc R U . . .
H41B H -0.102096 0.352581 -0.299690 0.049 Uiso 1 1 calc R U . . .
C42 C -0.1312(2) 0.27397(17) -0.2676(3) 0.0538(10) Uani 1 1 d . . . . .
H42A H -0.186183 0.287147 -0.275623 0.065 Uiso 1 1 calc R U . . .
H42B H -0.133918 0.248307 -0.311806 0.065 Uiso 1 1 calc R U . . .
C43 C -0.0911(3) 0.24628(16) -0.1867(3) 0.0546(10) Uani 1 1 d . . . . .
H43A H -0.048481 0.219925 -0.187112 0.066 Uiso 1 1 calc R U . . .
H43B H -0.130934 0.225733 -0.170860 0.066 Uiso 1 1 calc R U . . .
C44 C -0.0555(2) 0.29528(13) -0.1308(2) 0.0396(7) Uani 1 1 d . . . . .
H44A H -0.089681 0.304575 -0.100154 0.047 Uiso 1 1 calc R U . . .
H44B H -0.000736 0.285845 -0.092539 0.047 Uiso 1 1 calc R U . . .
O13 O 0.01596(16) 0.21971(10) 0.11043(18) 0.0490(6) Uani 1 1 d D U . . .
C45 C 0.0805(3) 0.18278(17) 0.1156(3) 0.0573(9) Uani 1 1 d D U . . .
H45A H 0.133254 0.200110 0.146745 0.069 Uiso 0.519(11) 1 calc R U P A 1
H45B H 0.075841 0.146968 0.141346 0.069 Uiso 0.519(11) 1 calc R U P A 1
H45C H 0.117260 0.177298 0.171943 0.069 Uiso 0.481(11) 1 calc R U P A 2
H45D H 0.111760 0.197356 0.084477 0.069 Uiso 0.481(11) 1 calc R U P A 2
C46 C 0.0722(7) 0.1740(5) 0.0354(6) 0.088(3) Uani 0.519(11) 1 d D U P A 1
H46A H 0.105031 0.142133 0.029527 0.105 Uiso 0.519(11) 1 calc R U P A 1
H46B H 0.084271 0.208081 0.010535 0.105 Uiso 0.519(11) 1 calc R U P A 1
C47 C -0.0255(5) 0.1594(4) 0.0016(4) 0.137(3) Uani 1 1 d D U . . .
H47A H -0.050750 0.163813 -0.057285 0.164 Uiso 0.519(11) 1 calc R U P A 1
H47B H -0.035551 0.120935 0.016476 0.164 Uiso 0.519(11) 1 calc R U P A 1
H47C H 0.001637 0.176129 -0.032075 0.164 Uiso 0.481(11) 1 calc R U P A 2
H47D H -0.069395 0.134219 -0.031346 0.164 Uiso 0.481(11) 1 calc R U P A 2
C48 C -0.0545(3) 0.2029(2) 0.0445(3) 0.0703(12) Uani 1 1 d D U . . .
H48A H -0.078545 0.235165 0.008889 0.084 Uiso 1 1 calc R U . . .
H48B H -0.095337 0.187049 0.063536 0.084 Uiso 1 1 calc R U . . .
C46X C 0.0372(9) 0.1280(4) 0.0793(8) 0.103(4) Uani 0.481(11) 1 d D U P A 2
H46C H 0.010732 0.109941 0.112613 0.124 Uiso 0.481(11) 1 calc R U P A 2
H46D H 0.072370 0.100921 0.066173 0.124 Uiso 0.481(11) 1 calc R U P A 2
O14 O 0.10352(17) 0.29659(10) 0.26594(15) 0.0455(6) Uani 1 1 d D U . . .
C49 C 0.1553(2) 0.25349(15) 0.3165(2) 0.0477(8) Uani 1 1 d D U . . .
H49A H 0.203170 0.247386 0.302365 0.057 Uiso 0.754(14) 1 calc R U P B 1
H49B H 0.125762 0.217622 0.310493 0.057 Uiso 0.754(14) 1 calc R U P B 1
H49C H 0.185877 0.234006 0.288240 0.057 Uiso 0.246(14) 1 calc R U P B 2
H49D H 0.123239 0.225520 0.332489 0.057 Uiso 0.246(14) 1 calc R U P B 2
C50 C 0.1801(5) 0.2755(2) 0.4012(3) 0.0516(15) Uani 0.754(14) 1 d D U P B 1
H50A H 0.233588 0.261078 0.436139 0.062 Uiso 0.754(14) 1 calc R U P B 1
H50B H 0.139870 0.266026 0.424974 0.062 Uiso 0.754(14) 1 calc R U P B 1
C51 C 0.1825(4) 0.3390(2) 0.3870(4) 0.0496(13) Uani 0.754(14) 1 d D U P B 1
H51A H 0.178961 0.360785 0.432365 0.059 Uiso 0.754(14) 1 calc R U P B 1
H51B H 0.232096 0.349769 0.378306 0.059 Uiso 0.754(14) 1 calc R U P B 1
C52 C 0.1086(2) 0.34689(15) 0.3123(2) 0.0460(8) Uani 1 1 d D U . . .
H52A H 0.059953 0.351217 0.325583 0.055 Uiso 0.754(14) 1 calc R U P B 1
H52B H 0.114164 0.380437 0.282336 0.055 Uiso 0.754(14) 1 calc R U P B 1
H52C H 0.054085 0.360654 0.305036 0.055 Uiso 0.246(14) 1 calc R U P B 2
H52D H 0.137615 0.376792 0.295811 0.055 Uiso 0.246(14) 1 calc R U P B 2
C50X C 0.2118(10) 0.2850(7) 0.3889(10) 0.054(4) Uani 0.246(14) 1 d D U P B 2
H50C H 0.257375 0.301880 0.378301 0.065 Uiso 0.246(14) 1 calc R U P B 2
H50D H 0.232965 0.260359 0.436548 0.065 Uiso 0.246(14) 1 calc R U P B 2
C51X C 0.1548(14) 0.3300(8) 0.3990(8) 0.058(4) Uani 0.246(14) 1 d D U P B 2
H51C H 0.118396 0.314399 0.423944 0.069 Uiso 0.246(14) 1 calc R U P B 2
H51D H 0.185052 0.362036 0.431373 0.069 Uiso 0.246(14) 1 calc R U P B 2
O15 O 0.38046(17) 0.58227(12) 0.44870(17) 0.0537(7) Uani 1 1 d . . . . .
C53 C 0.3193(3) 0.5855(2) 0.4806(3) 0.0592(10) Uani 1 1 d . . . . .
H53A H 0.343361 0.583448 0.539762 0.071 Uiso 1 1 calc R U . . .
H53B H 0.281283 0.553813 0.460697 0.071 Uiso 1 1 calc R U . . .
C54 C 0.2758(3) 0.6395(2) 0.4553(3) 0.0638(11) Uani 1 1 d . . . . .
H54A H 0.260454 0.655664 0.498224 0.077 Uiso 1 1 calc R U . . .
H54B H 0.226864 0.634848 0.406240 0.077 Uiso 1 1 calc R U . . .
C55 C 0.3385(3) 0.6757(2) 0.4393(4) 0.0702(13) Uani 1 1 d . . . . .
H55A H 0.312729 0.704947 0.398777 0.084 Uiso 1 1 calc R U . . .
H55B H 0.375327 0.693797 0.489063 0.084 Uiso 1 1 calc R U . . .
C56 C 0.3821(3) 0.63342(19) 0.4086(2) 0.0548(9) Uani 1 1 d . . . . .
H56A H 0.354736 0.628815 0.349953 0.066 Uiso 1 1 calc R U . . .
H56B H 0.438327 0.645474 0.420514 0.066 Uiso 1 1 calc R U . . .
O16 O 0.3085(2) 0.49975(16) 0.0466(2) 0.0708(8) Uani 1 1 d D U . . .
C57 C 0.3649(3) 0.51594(19) 0.0037(2) 0.0566(9) Uani 1 1 d D U . . .
H57A H 0.370856 0.484553 -0.029640 0.068 Uiso 0.662(11) 1 calc R U P C 1
H57B H 0.344128 0.549145 -0.030847 0.068 Uiso 0.662(11) 1 calc R U P C 1
H57C H 0.357706 0.490087 -0.041454 0.068 Uiso 0.338(11) 1 calc R U P C 2
H57D H 0.353461 0.554624 -0.017441 0.068 Uiso 0.338(11) 1 calc R U P C 2
C58 C 0.4401(5) 0.5283(4) 0.0667(4) 0.0509(19) Uani 0.662(11) 1 d D U P C 1
H58A H 0.440090 0.566565 0.088034 0.061 Uiso 0.662(11) 1 calc R U P C 1
H58B H 0.485458 0.524852 0.048016 0.061 Uiso 0.662(11) 1 calc R U P C 1
C59 C 0.4456(3) 0.4823(3) 0.1317(3) 0.0453(15) Uani 0.662(11) 1 d D U P C 1
H59A H 0.459029 0.444876 0.116407 0.054 Uiso 0.662(11) 1 calc R U P C 1
H59B H 0.484998 0.492611 0.185321 0.054 Uiso 0.662(11) 1 calc R U P C 1
C60 C 0.3665(3) 0.4849(2) 0.1282(3) 0.0608(11) Uani 1 1 d D U . . .
H60A H 0.363009 0.513153 0.167062 0.073 Uiso 0.662(11) 1 calc R U P C 1
H60B H 0.351443 0.448046 0.143946 0.073 Uiso 0.662(11) 1 calc R U P C 1
H60C H 0.342937 0.492988 0.168870 0.073 Uiso 0.338(11) 1 calc R U P C 2
H60D H 0.380238 0.444492 0.130985 0.073 Uiso 0.338(11) 1 calc R U P C 2
C58X C 0.4464(7) 0.5121(5) 0.0627(7) 0.035(2) Uani 0.338(11) 1 d D U P C 2
H58C H 0.480626 0.542588 0.055514 0.042 Uiso 0.338(11) 1 calc R U P C 2
H58D H 0.471107 0.475524 0.058979 0.042 Uiso 0.338(11) 1 calc R U P C 2
C59X C 0.4356(6) 0.5177(5) 0.1420(5) 0.039(2) Uani 0.338(11) 1 d D U P C 2
H59C H 0.482681 0.502763 0.186855 0.046 Uiso 0.338(11) 1 calc R U P C 2
H59D H 0.426510 0.557251 0.153312 0.046 Uiso 0.338(11) 1 calc R U P C 2
O17 O 0.0548(5) 0.4389(4) 0.4480(6) 0.083(2) Uani 0.514(8) 1 d D U P D 1
C61 C -0.0116(6) 0.4604(5) 0.3808(6) 0.065(2) Uani 0.514(8) 1 d D U P D 1
H61A H -0.044802 0.486324 0.398689 0.078 Uiso 0.514(8) 1 calc R U P D 1
H61B H -0.046267 0.429477 0.349777 0.078 Uiso 0.514(8) 1 calc R U P D 1
C62 C 0.0271(6) 0.4904(4) 0.3322(6) 0.063(2) Uani 0.514(8) 1 d D U P D 1
H62A H -0.001871 0.525686 0.310055 0.076 Uiso 0.514(8) 1 calc R U P D 1
H62B H 0.028115 0.466677 0.287420 0.076 Uiso 0.514(8) 1 calc R U P D 1
C63 C 0.1115(6) 0.5023(5) 0.3906(6) 0.067(2) Uani 0.514(8) 1 d D U P D 1
H63A H 0.151486 0.482408 0.374279 0.080 Uiso 0.514(8) 1 calc R U P D 1
H63B H 0.122880 0.543038 0.392533 0.080 Uiso 0.514(8) 1 calc R U P D 1
C64 C 0.1156(7) 0.4822(5) 0.4700(6) 0.074(2) Uani 0.514(8) 1 d D U P D 1
H64A H 0.169521 0.466749 0.501756 0.089 Uiso 0.514(8) 1 calc R U P D 1
H64B H 0.102580 0.512487 0.500758 0.089 Uiso 0.514(8) 1 calc R U P D 1
O17X O 0.0689(5) 0.4412(3) 0.4146(5) 0.0646(17) Uani 0.486(8) 1 d D U P D 2
C61X C 0.0050(7) 0.4705(4) 0.3536(7) 0.063(2) Uani 0.486(8) 1 d D U P D 2
H61C H -0.048003 0.454245 0.347146 0.076 Uiso 0.486(8) 1 calc R U P D 2
H61D H 0.011971 0.468389 0.301630 0.076 Uiso 0.486(8) 1 calc R U P D 2
C62X C 0.0104(6) 0.5289(4) 0.3811(7) 0.070(2) Uani 0.486(8) 1 d D U P D 2
H62C H -0.018578 0.534275 0.417905 0.084 Uiso 0.486(8) 1 calc R U P D 2
H62D H -0.011582 0.555114 0.335422 0.084 Uiso 0.486(8) 1 calc R U P D 2
C63X C 0.1005(6) 0.5369(4) 0.4242(7) 0.067(2) Uani 0.486(8) 1 d D U P D 2
H63C H 0.122990 0.559285 0.391154 0.081 Uiso 0.486(8) 1 calc R U P D 2
H63D H 0.112271 0.556264 0.475978 0.081 Uiso 0.486(8) 1 calc R U P D 2
C64X C 0.1352(6) 0.4799(4) 0.4372(9) 0.074(3) Uani 0.486(8) 1 d D U P D 2
H64C H 0.168006 0.473872 0.404137 0.089 Uiso 0.486(8) 1 calc R U P D 2
H64D H 0.170135 0.474640 0.494229 0.089 Uiso 0.486(8) 1 calc R U P D 2
O18 O 0.3573(5) 0.1869(4) 0.2292(6) 0.184(3) Uani 1 1 d D U . . .
C65 C 0.4140(6) 0.1481(4) 0.2863(7) 0.141(3) Uani 1 1 d D U . . .
H65A H 0.470605 0.160734 0.301933 0.170 Uiso 1 1 calc R U . . .
H65B H 0.401306 0.142586 0.334790 0.170 Uiso 1 1 calc R U . . .
C66 C 0.3990(7) 0.1018(5) 0.2403(8) 0.160(3) Uani 1 1 d D U . . .
H66A H 0.387129 0.070880 0.270932 0.193 Uiso 0.62(2) 1 calc R U P E 1
H66B H 0.449103 0.091747 0.232211 0.193 Uiso 0.62(2) 1 calc R U P E 1
H66C H 0.351890 0.081625 0.243533 0.193 Uiso 0.38(2) 1 calc R U P E 2
H66D H 0.446095 0.076382 0.259111 0.193 Uiso 0.38(2) 1 calc R U P E 2
C67 C 0.3349(10) 0.1038(5) 0.1630(9) 0.138(4) Uani 0.62(2) 1 d D U P E 1
H67A H 0.350328 0.083144 0.123162 0.166 Uiso 0.62(2) 1 calc R U P E 1
H67B H 0.285442 0.086498 0.165324 0.166 Uiso 0.62(2) 1 calc R U P E 1
C68 C 0.3210(7) 0.1618(4) 0.1412(8) 0.157(3) Uani 1 1 d D U . . .
H68A H 0.263006 0.170431 0.113773 0.189 Uiso 0.62(2) 1 calc R U P E 1
H68B H 0.351094 0.174275 0.107787 0.189 Uiso 0.62(2) 1 calc R U P E 1
H68C H 0.266093 0.146239 0.127134 0.189 Uiso 0.38(2) 1 calc R U P E 2
H68D H 0.322339 0.188599 0.099704 0.189 Uiso 0.38(2) 1 calc R U P E 2
C67X C 0.3827(17) 0.1188(11) 0.1589(12) 0.155(5) Uani 0.38(2) 1 d D U P E 2
H67C H 0.363199 0.086595 0.121929 0.186 Uiso 0.38(2) 1 calc R U P E 2
H67D H 0.431993 0.133954 0.153540 0.186 Uiso 0.38(2) 1 calc R U P E 2


_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 1.954(5) . ?
Li1 O1 1.957(5) . ?
Li1 O3 1.959(5) 3_565 ?
Li1 O5 2.145(6) . ?
Li1 O2 2.247(6) 3_565 ?
Li2 O4 1.852(6) . ?
Li2 O1 1.870(6) . ?
Li2 O2 1.931(6) 3_565 ?
Li2 O10 2.041(6) . ?
Li3 O4 1.906(6) . ?
Li3 O8 1.972(5) . ?
Li3 O12 2.072(6) . ?
Li3 O5 2.074(5) 3_565 ?
Li3 O3 2.096(6) . ?
Li4 O13 1.896(7) . ?
Li4 O14 1.926(7) . ?
Li4 O7 1.944(6) 3_565 ?
Li4 O10 2.023(6) . ?
O1 C1 1.284(3) . ?
C1 C2 1.426(4) . ?
C1 C6 1.427(4) . ?
C2 C3 1.395(4) . ?
C2 S4 1.765(3) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(4) . ?
C4 C7 1.528(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 S1 1.763(3) . ?
C7 C10 1.527(5) . ?
C7 C8 1.532(5) . ?
C7 C9 1.535(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
S1 O6 1.432(3) . ?
S1 O5 1.472(2) . ?
S1 C12 1.776(3) . ?
O2 C11 1.301(3) . ?
C11 C12 1.423(4) . ?
C11 C16 1.424(4) . ?
C12 C13 1.396(4) . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 C17 1.533(4) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 S2 1.792(3) . ?
C17 C20 1.518(4) . ?
C17 C19 1.534(5) . ?
C17 C18 1.541(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S2 O7 1.516(2) . ?
S2 C22 1.780(3) . ?
O3 C21 1.281(3) . ?
C21 C22 1.423(4) . ?
C21 C26 1.429(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.403(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(4) . ?
C24 C27 1.535(4) . ?
C25 C26 1.396(4) . ?
C25 H25 0.9500 . ?
C26 S3 1.767(3) . ?
C27 C29 1.520(5) . ?
C27 C30 1.525(5) . ?
C27 C28 1.539(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S3 O9 1.440(2) . ?
S3 O8 1.451(2) . ?
S3 C32 1.774(3) . ?
O4 C31 1.274(3) . ?
C31 C36 1.434(4) . ?
C31 C32 1.442(4) . ?
C32 C33 1.391(4) . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 C37 1.529(4) . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 S4 1.770(3) . ?
C37 C38 1.529(5) . ?
C37 C40 1.534(5) . ?
C37 C39 1.537(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
S4 O11 1.431(3) . ?
S4 O10 1.486(2) . ?
O12 C41 1.433(4) . ?
O12 C44 1.443(4) . ?
C41 C42 1.515(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.514(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.518(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O13 C45 1.427(5) . ?
O13 C48 1.429(5) . ?
C45 C46 1.409(10) . ?
C45 C46X 1.534(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C46 C47 1.658(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.499(9) . ?
C47 C46X 1.613(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C46X H46C 0.9900 . ?
C46X H46D 0.9900 . ?
O14 C52 1.444(4) . ?
O14 C49 1.454(4) . ?
C49 C50 1.515(6) . ?
C49 C50X 1.516(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C50 C51 1.537(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.505(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C51X 1.523(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C50X C51X 1.538(17) . ?
C50X H50C 0.9900 . ?
C50X H50D 0.9900 . ?
C51X H51C 0.9900 . ?
C51X H51D 0.9900 . ?
O15 C53 1.414(5) . ?
O15 C56 1.423(5) . ?
C53 C54 1.485(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.525(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.500(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O16 C60 1.491(5) . ?
O16 C57 1.531(5) . ?
C57 C58 1.429(8) . ?
C57 C58X 1.450(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 H57C 0.9900 . ?
C57 H57D 0.9900 . ?
C58 C59 1.580(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.393(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C59X 1.405(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 H60C 0.9900 . ?
C60 H60D 0.9900 . ?
C58X C59X 1.517(13) . ?
C58X H58C 0.9900 . ?
C58X H58D 0.9900 . ?
C59X H59C 0.9900 . ?
C59X H59D 0.9900 . ?
O17 C61 1.436(10) . ?
O17 C64 1.443(11) . ?
C61 C62 1.488(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.510(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.483(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O17X C61X 1.436(11) . ?
O17X C64X 1.437(11) . ?
C61X C62X 1.468(12) . ?
C61X H61C 0.9900 . ?
C61X H61D 0.9900 . ?
C62X C63X 1.517(12) . ?
C62X H62C 0.9900 . ?
C62X H62D 0.9900 . ?
C63X C64X 1.475(12) . ?
C63X H63C 0.9900 . ?
C63X H63D 0.9900 . ?
C64X H64C 0.9900 . ?
C64X H64D 0.9900 . ?
O18 C65 1.470(11) . ?
O18 C68 1.589(12) . ?
C65 C66 1.345(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.436(18) . ?
C66 C67X 1.44(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 H66C 0.9900 . ?
C66 H66D 0.9900 . ?
C67 C68 1.433(14) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C67X 1.451(17) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 H68C 0.9900 . ?
C68 H68D 0.9900 . ?
C67X H67C 0.9900 . ?
C67X H67D 0.9900 . ?

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 98.4(2) . . ?
O2 Li1 O3 107.1(2) . 3_565 ?
O1 Li1 O3 152.7(3) . 3_565 ?
O2 Li1 O5 88.2(2) . . ?
O1 Li1 O5 89.1(2) . . ?
O3 Li1 O5 82.4(2) 3_565 . ?
O2 Li1 O2 93.2(2) . 3_565 ?
O1 Li1 O2 87.3(2) . 3_565 ?
O3 Li1 O2 100.5(2) 3_565 3_565 ?
O5 Li1 O2 176.3(3) . 3_565 ?
O4 Li2 O1 119.0(3) . . ?
O4 Li2 O2 109.0(3) . 3_565 ?
O1 Li2 O2 99.9(3) . 3_565 ?
O4 Li2 O10 92.5(2) . . ?
O1 Li2 O10 94.0(3) . . ?
O2 Li2 O10 143.9(3) 3_565 . ?
O4 Li3 O8 93.6(2) . . ?
O4 Li3 O12 95.3(2) . . ?
O8 Li3 O12 94.2(2) . . ?
O4 Li3 O5 149.0(3) . 3_565 ?
O8 Li3 O5 116.3(3) . 3_565 ?
O12 Li3 O5 90.6(2) . 3_565 ?
O4 Li3 O3 89.2(2) . . ?
O8 Li3 O3 94.7(2) . . ?
O12 Li3 O3 169.8(3) . . ?
O5 Li3 O3 80.9(2) 3_565 . ?
O13 Li4 O14 114.9(3) . . ?
O13 Li4 O7 111.4(3) . 3_565 ?
O14 Li4 O7 108.2(3) . 3_565 ?
O13 Li4 O10 103.5(3) . . ?
O14 Li4 O10 107.1(3) . . ?
O7 Li4 O10 111.7(3) 3_565 . ?
C1 O1 Li2 130.0(2) . . ?
C1 O1 Li1 133.4(2) . . ?
Li2 O1 Li1 89.4(2) . . ?
O1 C1 C2 124.5(3) . . ?
O1 C1 C6 122.1(2) . . ?
C2 C1 C6 113.3(2) . . ?
C3 C2 C1 122.9(3) . . ?
C3 C2 S4 116.6(2) . . ?
C1 C2 S4 120.5(2) . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 116.2(3) . . ?
C3 C4 C7 123.4(3) . . ?
C5 C4 C7 120.4(3) . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 123.4(3) . . ?
C5 C6 S1 117.9(2) . . ?
C1 C6 S1 118.8(2) . . ?
C10 C7 C4 109.7(3) . . ?
C10 C7 C8 108.5(3) . . ?
C4 C7 C8 111.6(3) . . ?
C10 C7 C9 109.1(3) . . ?
C4 C7 C9 109.7(3) . . ?
C8 C7 C9 108.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 S1 O5 118.56(15) . . ?
O6 S1 C6 106.26(16) . . ?
O5 S1 C6 107.74(13) . . ?
O6 S1 C12 108.59(16) . . ?
O5 S1 C12 109.14(13) . . ?
C6 S1 C12 105.81(12) . . ?
S1 O5 Li3 126.86(19) . 3_565 ?
S1 O5 Li1 114.92(17) . . ?
Li3 O5 Li1 80.7(2) 3_565 . ?
C11 O2 Li2 119.2(2) . 3_565 ?
C11 O2 Li1 124.5(2) . . ?
Li2 O2 Li1 110.7(2) 3_565 . ?
C11 O2 Li1 123.5(2) . 3_565 ?
Li2 O2 Li1 79.9(2) 3_565 3_565 ?
Li1 O2 Li1 86.8(2) . 3_565 ?
O2 C11 C12 126.6(2) . . ?
O2 C11 C16 121.1(3) . . ?
C12 C11 C16 112.3(2) . . ?
C13 C12 C11 122.8(3) . . ?
C13 C12 S1 113.3(2) . . ?
C11 C12 S1 123.7(2) . . ?
C14 C13 C12 122.6(3) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C15 C14 C13 116.0(3) . . ?
C15 C14 C17 121.1(3) . . ?
C13 C14 C17 122.8(3) . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 124.3(3) . . ?
C15 C16 S2 118.6(2) . . ?
C11 C16 S2 117.1(2) . . ?
C20 C17 C14 110.4(3) . . ?
C20 C17 C19 108.7(3) . . ?
C14 C17 C19 112.9(3) . . ?
C20 C17 C18 109.2(3) . . ?
C14 C17 C18 108.1(3) . . ?
C19 C17 C18 107.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 S2 C22 106.62(12) . . ?
O7 S2 C16 105.86(13) . . ?
C22 S2 C16 98.55(13) . . ?
O7 S2 Li1 149.16(14) . 3_565 ?
C22 S2 Li1 93.71(13) . 3_565 ?
C16 S2 Li1 93.40(14) . 3_565 ?
C22 S2 Li4 136.77(14) . 3_565 ?
C16 S2 Li4 111.94(15) . 3_565 ?
Li1 S2 Li4 113.46(15) 3_565 3_565 ?
S2 O7 Li4 115.1(2) . 3_565 ?
C21 O3 Li1 137.7(2) . 3_565 ?
C21 O3 Li3 122.4(2) . . ?
Li1 O3 Li3 84.6(2) 3_565 . ?
O3 C21 C22 122.0(2) . . ?
O3 C21 C26 125.0(2) . . ?
C22 C21 C26 113.0(2) . . ?
C23 C22 C21 125.0(3) . . ?
C23 C22 S2 121.1(2) . . ?
C21 C22 S2 113.82(19) . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 116.8(3) . . ?
C25 C24 C27 121.8(3) . . ?
C23 C24 C27 121.3(3) . . ?
C24 C25 C26 122.7(3) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 122.1(3) . . ?
C25 C26 S3 117.4(2) . . ?
C21 C26 S3 120.2(2) . . ?
C29 C27 C30 112.0(4) . . ?
C29 C27 C24 110.6(3) . . ?
C30 C27 C24 108.6(3) . . ?
C29 C27 C28 107.0(3) . . ?
C30 C27 C28 107.5(3) . . ?
C24 C27 C28 111.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O9 S3 O8 116.41(14) . . ?
O9 S3 C26 107.06(13) . . ?
O8 S3 C26 107.38(13) . . ?
O9 S3 C32 106.64(14) . . ?
O8 S3 C32 109.14(13) . . ?
C26 S3 C32 110.15(13) . . ?
O9 S3 Li3 153.43(15) . . ?
C26 S3 Li3 88.85(14) . . ?
C32 S3 Li3 86.70(14) . . ?
S3 O8 Li3 116.5(2) . . ?
C31 O4 Li2 122.0(2) . . ?
C31 O4 Li3 130.4(2) . . ?
Li2 O4 Li3 99.6(2) . . ?
O4 C31 C36 123.2(2) . . ?
O4 C31 C32 124.2(3) . . ?
C36 C31 C32 112.6(2) . . ?
C36 C31 Li2 93.2(2) . . ?
C32 C31 Li2 149.2(2) . . ?
C33 C32 C31 122.6(3) . . ?
C33 C32 S3 116.0(2) . . ?
C31 C32 S3 121.4(2) . . ?
C32 C33 C34 122.8(3) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C35 C34 C33 116.2(3) . . ?
C35 C34 C37 122.7(3) . . ?
C33 C34 C37 121.1(3) . . ?
C34 C35 C36 122.6(3) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C31 123.1(3) . . ?
C35 C36 S4 113.5(2) . . ?
C31 C36 S4 123.3(2) . . ?
C38 C37 C34 109.9(3) . . ?
C38 C37 C40 109.1(3) . . ?
C34 C37 C40 108.9(3) . . ?
C38 C37 C39 108.2(3) . . ?
C34 C37 C39 112.0(3) . . ?
C40 C37 C39 108.7(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O11 S4 O10 116.97(16) . . ?
O11 S4 C2 107.67(17) . . ?
O10 S4 C2 108.61(13) . . ?
O11 S4 C36 108.01(17) . . ?
O10 S4 C36 110.77(13) . . ?
C2 S4 C36 104.00(13) . . ?
O11 S4 Li2 158.65(18) . . ?
C2 S4 Li2 87.19(14) . . ?
C36 S4 Li2 82.15(14) . . ?
S4 O10 Li4 122.4(2) . . ?
S4 O10 Li2 108.69(19) . . ?
Li4 O10 Li2 121.8(2) . . ?
C41 O12 C44 108.3(2) . . ?
C41 O12 Li3 118.7(2) . . ?
C44 O12 Li3 126.3(2) . . ?
O12 C41 C42 104.7(3) . . ?
O12 C41 H41A 110.8 . . ?
C42 C41 H41A 110.8 . . ?
O12 C41 H41B 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C43 C42 C41 101.3(3) . . ?
C43 C42 H42A 111.5 . . ?
C41 C42 H42A 111.5 . . ?
C43 C42 H42B 111.5 . . ?
C41 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
C42 C43 C44 103.4(3) . . ?
C42 C43 H43A 111.1 . . ?
C44 C43 H43A 111.1 . . ?
C42 C43 H43B 111.1 . . ?
C44 C43 H43B 111.1 . . ?
H43A C43 H43B 109.0 . . ?
O12 C44 C43 106.9(3) . . ?
O12 C44 H44A 110.3 . . ?
C43 C44 H44A 110.3 . . ?
O12 C44 H44B 110.3 . . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C45 O13 C48 108.8(4) . . ?
C45 O13 Li4 121.2(3) . . ?
C48 O13 Li4 125.1(3) . . ?
C46 C45 O13 104.6(6) . . ?
O13 C45 C46X 103.3(6) . . ?
C46 C45 H45A 110.8 . . ?
O13 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
O13 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
O13 C45 H45C 111.1 . . ?
C46X C45 H45C 111.1 . . ?
O13 C45 H45D 111.1 . . ?
C46X C45 H45D 111.1 . . ?
H45C C45 H45D 109.1 . . ?
C45 C46 C47 95.8(6) . . ?
C45 C46 H46A 112.6 . . ?
C47 C46 H46A 112.6 . . ?
C45 C46 H46B 112.6 . . ?
C47 C46 H46B 112.6 . . ?
H46A C46 H46B 110.1 . . ?
C48 C47 C46X 97.8(6) . . ?
C48 C47 C46 100.6(5) . . ?
C48 C47 H47A 111.6 . . ?
C46 C47 H47A 111.6 . . ?
C48 C47 H47B 111.6 . . ?
C46 C47 H47B 111.6 . . ?
H47A C47 H47B 109.4 . . ?
C48 C47 H47C 112.2 . . ?
C46X C47 H47C 112.2 . . ?
C48 C47 H47D 112.2 . . ?
C46X C47 H47D 112.2 . . ?
H47C C47 H47D 109.8 . . ?
O13 C48 C47 104.7(5) . . ?
O13 C48 H48A 110.8 . . ?
C47 C48 H48A 110.8 . . ?
O13 C48 H48B 110.8 . . ?
C47 C48 H48B 110.8 . . ?
H48A C48 H48B 108.9 . . ?
C45 C46X C47 93.0(6) . . ?
C45 C46X H46C 113.1 . . ?
C47 C46X H46C 113.1 . . ?
C45 C46X H46D 113.1 . . ?
C47 C46X H46D 113.1 . . ?
H46C C46X H46D 110.5 . . ?
C52 O14 C49 109.8(3) . . ?
C52 O14 Li4 121.4(3) . . ?
C49 O14 Li4 128.9(3) . . ?
O14 C49 C50 105.3(3) . . ?
O14 C49 C50X 104.6(7) . . ?
O14 C49 H49A 110.7 . . ?
C50 C49 H49A 110.7 . . ?
O14 C49 H49B 110.7 . . ?
C50 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
O14 C49 H49C 110.8 . . ?
C50X C49 H49C 110.8 . . ?
O14 C49 H49D 110.8 . . ?
C50X C49 H49D 110.8 . . ?
H49C C49 H49D 108.9 . . ?
C49 C50 C51 100.9(4) . . ?
C49 C50 H50A 111.6 . . ?
C51 C50 H50A 111.6 . . ?
C49 C50 H50B 111.6 . . ?
C51 C50 H50B 111.6 . . ?
H50A C50 H50B 109.4 . . ?
C52 C51 C50 101.7(4) . . ?
C52 C51 H51A 111.4 . . ?
C50 C51 H51A 111.4 . . ?
C52 C51 H51B 111.4 . . ?
C50 C51 H51B 111.4 . . ?
H51A C51 H51B 109.3 . . ?
O14 C52 C51 104.9(3) . . ?
O14 C52 C51X 105.4(7) . . ?
O14 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
O14 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.8 . . ?
O14 C52 H52C 110.7 . . ?
C51X C52 H52C 110.7 . . ?
O14 C52 H52D 110.7 . . ?
C51X C52 H52D 110.7 . . ?
H52C C52 H52D 108.8 . . ?
C49 C50X C51X 100.9(11) . . ?
C49 C50X H50C 111.6 . . ?
C51X C50X H50C 111.6 . . ?
C49 C50X H50D 111.6 . . ?
C51X C50X H50D 111.6 . . ?
H50C C50X H50D 109.4 . . ?
C52 C51X C50X 101.1(11) . . ?
C52 C51X H51C 111.5 . . ?
C50X C51X H51C 111.5 . . ?
C52 C51X H51D 111.5 . . ?
C50X C51X H51D 111.5 . . ?
H51C C51X H51D 109.4 . . ?
C53 O15 C56 108.9(3) . . ?
O15 C53 C54 108.6(4) . . ?
O15 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
O15 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C53 C54 C55 102.2(4) . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
C55 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C56 C55 C54 102.0(4) . . ?
C56 C55 H55A 111.4 . . ?
C54 C55 H55A 111.4 . . ?
C56 C55 H55B 111.4 . . ?
C54 C55 H55B 111.4 . . ?
H55A C55 H55B 109.2 . . ?
O15 C56 C55 106.2(4) . . ?
O15 C56 H56A 110.5 . . ?
C55 C56 H56A 110.5 . . ?
O15 C56 H56B 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C60 O16 C57 102.1(3) . . ?
C58 C57 O16 104.8(4) . . ?
C58X C57 O16 106.7(6) . . ?
C58 C57 H57A 110.8 . . ?
O16 C57 H57A 110.8 . . ?
C58 C57 H57B 110.8 . . ?
O16 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?
C58X C57 H57C 110.4 . . ?
O16 C57 H57C 110.4 . . ?
C58X C57 H57D 110.4 . . ?
O16 C57 H57D 110.4 . . ?
H57C C57 H57D 108.6 . . ?
C57 C58 C59 102.9(5) . . ?
C57 C58 H58A 111.2 . . ?
C59 C58 H58A 111.2 . . ?
C57 C58 H58B 111.2 . . ?
C59 C58 H58B 111.2 . . ?
H58A C58 H58B 109.1 . . ?
C60 C59 C58 98.9(5) . . ?
C60 C59 H59A 112.0 . . ?
C58 C59 H59A 112.0 . . ?
C60 C59 H59B 112.0 . . ?
C58 C59 H59B 112.0 . . ?
H59A C59 H59B 109.7 . . ?
C59 C60 O16 112.1(4) . . ?
C59X C60 O16 106.5(5) . . ?
C59 C60 H60A 109.2 . . ?
O16 C60 H60A 109.2 . . ?
C59 C60 H60B 109.2 . . ?
O16 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C59X C60 H60C 110.4 . . ?
O16 C60 H60C 110.4 . . ?
C59X C60 H60D 110.4 . . ?
O16 C60 H60D 110.4 . . ?
H60C C60 H60D 108.6 . . ?
C57 C58X C59X 103.7(8) . . ?
C57 C58X H58C 111.0 . . ?
C59X C58X H58C 111.0 . . ?
C57 C58X H58D 111.0 . . ?
C59X C58X H58D 111.0 . . ?
H58C C58X H58D 109.0 . . ?
C60 C59X C58X 101.3(8) . . ?
C60 C59X H59C 111.5 . . ?
C58X C59X H59C 111.5 . . ?
C60 C59X H59D 111.5 . . ?
C58X C59X H59D 111.5 . . ?
H59C C59X H59D 109.3 . . ?
C61 O17 C64 106.2(8) . . ?
O17 C61 C62 104.3(8) . . ?
O17 C61 H61A 110.9 . . ?
C62 C61 H61A 110.9 . . ?
O17 C61 H61B 110.9 . . ?
C62 C61 H61B 110.9 . . ?
H61A C61 H61B 108.9 . . ?
C61 C62 C63 104.2(7) . . ?
C61 C62 H62A 110.9 . . ?
C63 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
C63 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
C64 C63 C62 106.7(8) . . ?
C64 C63 H63A 110.4 . . ?
C62 C63 H63A 110.4 . . ?
C64 C63 H63B 110.4 . . ?
C62 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
O17 C64 C63 101.9(8) . . ?
O17 C64 H64A 111.4 . . ?
C63 C64 H64A 111.4 . . ?
O17 C64 H64B 111.4 . . ?
C63 C64 H64B 111.4 . . ?
H64A C64 H64B 109.3 . . ?
C61X O17X C64X 103.9(8) . . ?
O17X C61X C62X 105.7(7) . . ?
O17X C61X H61C 110.6 . . ?
C62X C61X H61C 110.6 . . ?
O17X C61X H61D 110.6 . . ?
C62X C61X H61D 110.6 . . ?
H61C C61X H61D 108.7 . . ?
C61X C62X C63X 102.4(7) . . ?
C61X C62X H62C 111.3 . . ?
C63X C62X H62C 111.3 . . ?
C61X C62X H62D 111.3 . . ?
C63X C62X H62D 111.3 . . ?
H62C C62X H62D 109.2 . . ?
C64X C63X C62X 105.6(7) . . ?
C64X C63X H63C 110.6 . . ?
C62X C63X H63C 110.6 . . ?
C64X C63X H63D 110.6 . . ?
C62X C63X H63D 110.6 . . ?
H63C C63X H63D 108.7 . . ?
O17X C64X C63X 107.0(8) . . ?
O17X C64X H64C 110.3 . . ?
C63X C64X H64C 110.3 . . ?
O17X C64X H64D 110.3 . . ?
C63X C64X H64D 110.3 . . ?
H64C C64X H64D 108.6 . . ?
C65 O18 C68 112.2(9) . . ?
C66 C65 O18 99.2(10) . . ?
C66 C65 H65A 111.9 . . ?
O18 C65 H65A 111.9 . . ?
C66 C65 H65B 111.9 . . ?
O18 C65 H65B 111.9 . . ?
H65A C65 H65B 109.6 . . ?
C65 C66 C67 118.3(11) . . ?
C65 C66 C67X 108.2(13) . . ?
C65 C66 H66A 107.7 . . ?
C67 C66 H66A 107.7 . . ?
C65 C66 H66B 107.7 . . ?
C67 C66 H66B 107.7 . . ?
H66A C66 H66B 107.1 . . ?
C65 C66 H66C 110.1 . . ?
C67X C66 H66C 110.1 . . ?
C65 C66 H66D 110.1 . . ?
C67X C66 H66D 110.1 . . ?
H66C C66 H66D 108.4 . . ?
C68 C67 C66 106.9(11) . . ?
C68 C67 H67A 110.3 . . ?
C66 C67 H67A 110.3 . . ?
C68 C67 H67B 110.3 . . ?
C66 C67 H67B 110.3 . . ?
H67A C67 H67B 108.6 . . ?
C67 C68 O18 97.3(10) . . ?
C67X C68 O18 93.1(12) . . ?
C67 C68 H68A 112.3 . . ?
O18 C68 H68A 112.3 . . ?
C67 C68 H68B 112.3 . . ?
O18 C68 H68B 112.3 . . ?
H68A C68 H68B 109.9 . . ?
C67X C68 H68C 113.1 . . ?
O18 C68 H68C 113.1 . . ?
C67X C68 H68D 113.1 . . ?
O18 C68 H68D 113.1 . . ?
H68C C68 H68D 110.5 . . ?
C66 C67X C68 105.7(13) . . ?
C66 C67X H67C 110.6 . . ?
C68 C67X H67C 110.6 . . ?
C66 C67X H67D 110.6 . . ?
C68 C67X H67D 110.6 . . ?
H67C C67X H67D 108.7 . . ?

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
O4 Li2 O1 C1 -72.9(4) . . . . ?
O2 Li2 O1 C1 168.7(2) 3_565 . . . ?
O10 Li2 O1 C1 22.1(4) . . . . ?
O4 Li2 O1 Li1 134.5(3) . . . . ?
O2 Li2 O1 Li1 16.1(3) 3_565 . . . ?
O10 Li2 O1 Li1 -130.5(2) . . . . ?
Li2 O1 C1 C2 4.1(4) . . . . ?
Li1 O1 C1 C2 144.8(3) . . . . ?
Li2 O1 C1 C6 -176.5(3) . . . . ?
Li1 O1 C1 C6 -35.8(4) . . . . ?
O1 C1 C2 C3 174.8(3) . . . . ?
C6 C1 C2 C3 -4.7(4) . . . . ?
O1 C1 C2 S4 -3.2(4) . . . . ?
C6 C1 C2 S4 177.30(19) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
S4 C2 C3 C4 179.3(2) . . . . ?
C2 C3 C4 C5 2.9(4) . . . . ?
C2 C3 C4 C7 -176.6(3) . . . . ?
C3 C4 C5 C6 -3.2(4) . . . . ?
C7 C4 C5 C6 176.3(3) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 S1 179.0(2) . . . . ?
O1 C1 C6 C5 -175.1(3) . . . . ?
C2 C1 C6 C5 4.4(4) . . . . ?
O1 C1 C6 S1 5.3(4) . . . . ?
C2 C1 C6 S1 -175.17(19) . . . . ?
C3 C4 C7 C10 -115.1(3) . . . . ?
C5 C4 C7 C10 65.4(4) . . . . ?
C3 C4 C7 C8 5.1(5) . . . . ?
C5 C4 C7 C8 -174.3(3) . . . . ?
C3 C4 C7 C9 125.0(3) . . . . ?
C5 C4 C7 C9 -54.4(4) . . . . ?
C5 C6 S1 O6 -6.4(3) . . . . ?
C1 C6 S1 O6 173.2(2) . . . . ?
C5 C6 S1 O5 -134.5(2) . . . . ?
C1 C6 S1 O5 45.1(2) . . . . ?
C5 C6 S1 C12 108.9(2) . . . . ?
C1 C6 S1 C12 -71.5(2) . . . . ?
O6 S1 O5 Li3 78.8(3) . . . 3_565 ?
C6 S1 O5 Li3 -160.6(2) . . . 3_565 ?
C12 S1 O5 Li3 -46.1(3) . . . 3_565 ?
O6 S1 O5 Li1 176.0(2) . . . . ?
C6 S1 O5 Li1 -63.4(2) . . . . ?
C12 S1 O5 Li1 51.1(2) . . . . ?
Li2 O2 C11 C12 122.6(3) 3_565 . . . ?
Li1 O2 C11 C12 -28.2(4) . . . . ?
Li1 O2 C11 C12 -140.1(3) 3_565 . . . ?
Li2 O2 C11 C16 -53.9(4) 3_565 . . . ?
Li1 O2 C11 C16 155.3(3) . . . . ?
Li1 O2 C11 C16 43.3(4) 3_565 . . . ?
O2 C11 C12 C13 -170.3(3) . . . . ?
C16 C11 C12 C13 6.5(4) . . . . ?
O2 C11 C12 S1 4.2(4) . . . . ?
C16 C11 C12 S1 -178.99(19) . . . . ?
O6 S1 C12 C13 25.1(3) . . . . ?
O5 S1 C12 C13 155.7(2) . . . . ?
C6 S1 C12 C13 -88.6(2) . . . . ?
O6 S1 C12 C11 -149.9(2) . . . . ?
O5 S1 C12 C11 -19.3(3) . . . . ?
C6 S1 C12 C11 96.4(2) . . . . ?
C11 C12 C13 C14 -1.7(4) . . . . ?
S1 C12 C13 C14 -176.7(2) . . . . ?
C12 C13 C14 C15 -3.4(4) . . . . ?
C12 C13 C14 C17 173.7(3) . . . . ?
C13 C14 C15 C16 3.0(4) . . . . ?
C17 C14 C15 C16 -174.1(3) . . . . ?
C14 C15 C16 C11 2.5(4) . . . . ?
C14 C15 C16 S2 179.1(2) . . . . ?
O2 C11 C16 C15 170.0(3) . . . . ?
C12 C11 C16 C15 -7.0(4) . . . . ?
O2 C11 C16 S2 -6.7(3) . . . . ?
C12 C11 C16 S2 176.37(19) . . . . ?
C15 C14 C17 C20 -55.3(4) . . . . ?
C13 C14 C17 C20 127.8(3) . . . . ?
C15 C14 C17 C19 -177.3(3) . . . . ?
C13 C14 C17 C19 5.8(4) . . . . ?
C15 C14 C17 C18 64.0(4) . . . . ?
C13 C14 C17 C18 -112.8(3) . . . . ?
C15 C16 S2 O7 -40.0(3) . . . . ?
C11 C16 S2 O7 136.8(2) . . . . ?
C15 C16 S2 C22 70.1(2) . . . . ?
C11 C16 S2 C22 -113.1(2) . . . . ?
C15 C16 S2 Li1 164.3(2) . . . 3_565 ?
C11 C16 S2 Li1 -18.9(2) . . . 3_565 ?
C15 C16 S2 Li4 -78.7(3) . . . 3_565 ?
C11 C16 S2 Li4 98.1(2) . . . 3_565 ?
C22 S2 O7 Li4 150.2(2) . . . 3_565 ?
C16 S2 O7 Li4 -105.6(2) . . . 3_565 ?
Li1 S2 O7 Li4 21.0(4) 3_565 . . 3_565 ?
Li1 O3 C21 C22 23.5(5) 3_565 . . . ?
Li3 O3 C21 C22 145.8(3) . . . . ?
Li1 O3 C21 C26 -156.4(3) 3_565 . . . ?
Li3 O3 C21 C26 -34.1(4) . . . . ?
O3 C21 C22 C23 179.4(3) . . . . ?
C26 C21 C22 C23 -0.7(4) . . . . ?
O3 C21 C22 S2 -1.3(4) . . . . ?
C26 C21 C22 S2 178.6(2) . . . . ?
O7 S2 C22 C23 13.7(3) . . . . ?
C16 S2 C22 C23 -95.7(3) . . . . ?
Li1 S2 C22 C23 170.3(3) 3_565 . . . ?
Li4 S2 C22 C23 39.6(4) 3_565 . . . ?
O7 S2 C22 C21 -165.6(2) . . . . ?
C16 S2 C22 C21 84.9(2) . . . . ?
Li1 S2 C22 C21 -9.1(2) 3_565 . . . ?
Li4 S2 C22 C21 -139.7(2) 3_565 . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
S2 C22 C23 C24 179.6(2) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
C22 C23 C24 C27 178.4(3) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C27 C24 C25 C26 -177.3(3) . . . . ?
C24 C25 C26 C21 -1.2(5) . . . . ?
C24 C25 C26 S3 173.4(2) . . . . ?
O3 C21 C26 C25 -178.3(3) . . . . ?
C22 C21 C26 C25 1.8(4) . . . . ?
O3 C21 C26 S3 7.3(4) . . . . ?
C22 C21 C26 S3 -172.6(2) . . . . ?
C25 C24 C27 C29 -36.0(5) . . . . ?
C23 C24 C27 C29 147.6(4) . . . . ?
C25 C24 C27 C30 87.3(4) . . . . ?
C23 C24 C27 C30 -89.1(4) . . . . ?
C25 C24 C27 C28 -154.7(3) . . . . ?
C23 C24 C27 C28 28.9(4) . . . . ?
C25 C26 S3 O9 -3.9(3) . . . . ?
C21 C26 S3 O9 170.8(2) . . . . ?
C25 C26 S3 O8 -129.6(2) . . . . ?
C21 C26 S3 O8 45.1(3) . . . . ?
C25 C26 S3 C32 111.7(2) . . . . ?
C21 C26 S3 C32 -73.6(3) . . . . ?
C25 C26 S3 Li3 -162.3(3) . . . . ?
C21 C26 S3 Li3 12.4(3) . . . . ?
O9 S3 O8 Li3 176.7(2) . . . . ?
C26 S3 O8 Li3 -63.4(2) . . . . ?
C32 S3 O8 Li3 56.0(2) . . . . ?
O1 Li2 O4 C31 39.0(4) . . . . ?
O2 Li2 O4 C31 152.5(2) 3_565 . . . ?
O10 Li2 O4 C31 -56.9(3) . . . . ?
O1 Li2 O4 Li3 -112.7(3) . . . . ?
O2 Li2 O4 Li3 0.8(3) 3_565 . . . ?
O10 Li2 O4 Li3 151.4(2) . . . . ?
Li2 O4 C31 C36 34.7(4) . . . . ?
Li3 O4 C31 C36 176.8(3) . . . . ?
Li2 O4 C31 C32 -147.4(3) . . . . ?
Li3 O4 C31 C32 -5.2(4) . . . . ?
Li3 O4 C31 Li2 142.2(4) . . . . ?
O4 C31 C32 C33 -175.4(3) . . . . ?
C36 C31 C32 C33 2.7(4) . . . . ?
Li2 C31 C32 C33 147.6(4) . . . . ?
O4 C31 C32 S3 2.9(4) . . . . ?
C36 C31 C32 S3 -178.98(19) . . . . ?
Li2 C31 C32 S3 -34.1(5) . . . . ?
O9 S3 C32 C33 21.5(3) . . . . ?
O8 S3 C32 C33 148.1(2) . . . . ?
C26 S3 C32 C33 -94.3(2) . . . . ?
Li3 S3 C32 C33 178.2(2) . . . . ?
O9 S3 C32 C31 -156.9(2) . . . . ?
O8 S3 C32 C31 -30.4(3) . . . . ?
C26 S3 C32 C31 87.3(2) . . . . ?
Li3 S3 C32 C31 -0.3(2) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
S3 C32 C33 C34 -179.0(2) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C32 C33 C34 C37 177.1(3) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
C37 C34 C35 C36 -177.5(3) . . . . ?
C34 C35 C36 C31 1.6(4) . . . . ?
C34 C35 C36 S4 -176.1(2) . . . . ?
O4 C31 C36 C35 175.0(3) . . . . ?
C32 C31 C36 C35 -3.2(4) . . . . ?
Li2 C31 C36 C35 -166.0(3) . . . . ?
O4 C31 C36 S4 -7.6(4) . . . . ?
C32 C31 C36 S4 174.3(2) . . . . ?
Li2 C31 C36 S4 11.4(2) . . . . ?
C35 C34 C37 C38 -131.3(3) . . . . ?
C33 C34 C37 C38 50.6(4) . . . . ?
C35 C34 C37 C40 109.3(3) . . . . ?
C33 C34 C37 C40 -68.9(4) . . . . ?
C35 C34 C37 C39 -10.9(4) . . . . ?
C33 C34 C37 C39 170.9(3) . . . . ?
C3 C2 S4 O11 18.7(3) . . . . ?
C1 C2 S4 O11 -163.2(2) . . . . ?
C3 C2 S4 O10 146.2(2) . . . . ?
C1 C2 S4 O10 -35.7(3) . . . . ?
C3 C2 S4 C36 -95.8(2) . . . . ?
C1 C2 S4 C36 82.3(2) . . . . ?
C3 C2 S4 Li2 -177.0(2) . . . . ?
C1 C2 S4 Li2 1.1(2) . . . . ?
C35 C36 S4 O11 -32.6(3) . . . . ?
C31 C36 S4 O11 149.7(3) . . . . ?
C35 C36 S4 O10 -161.9(2) . . . . ?
C31 C36 S4 O10 20.4(3) . . . . ?
C35 C36 S4 C2 81.6(2) . . . . ?
C31 C36 S4 C2 -96.1(2) . . . . ?
C35 C36 S4 Li2 166.7(2) . . . . ?
C31 C36 S4 Li2 -11.0(2) . . . . ?
O11 S4 O10 Li4 34.5(3) . . . . ?
C2 S4 O10 Li4 -87.6(3) . . . . ?
C36 S4 O10 Li4 158.8(2) . . . . ?
Li2 S4 O10 Li4 -150.8(3) . . . . ?
O11 S4 O10 Li2 -174.7(2) . . . . ?
C2 S4 O10 Li2 63.3(2) . . . . ?
C36 S4 O10 Li2 -50.4(2) . . . . ?
C44 O12 C41 C42 28.8(4) . . . . ?
Li3 O12 C41 C42 -178.0(3) . . . . ?
O12 C41 C42 C43 -39.0(3) . . . . ?
C41 C42 C43 C44 34.1(4) . . . . ?
C41 O12 C44 C43 -6.6(4) . . . . ?
Li3 O12 C44 C43 -157.2(3) . . . . ?
C42 C43 C44 O12 -18.1(4) . . . . ?
O14 Li4 O13 C45 -56.0(4) . . . . ?
O7 Li4 O13 C45 -179.5(3) 3_565 . . . ?
O10 Li4 O13 C45 60.4(4) . . . . ?
O14 Li4 O13 C48 151.6(4) . . . . ?
O7 Li4 O13 C48 28.2(5) 3_565 . . . ?
O10 Li4 O13 C48 -92.0(4) . . . . ?
C48 O13 C45 C46 40.5(7) . . . . ?
Li4 O13 C45 C46 -115.8(6) . . . . ?
C48 O13 C45 C46X -27.8(7) . . . . ?
Li4 O13 C45 C46X 175.8(6) . . . . ?
O13 C45 C46 C47 -48.8(7) . . . . ?
C45 C46 C47 C48 42.2(8) . . . . ?
C45 O13 C48 C47 -9.1(6) . . . . ?
Li4 O13 C48 C47 146.2(5) . . . . ?
C46X C47 C48 O13 39.7(9) . . . . ?
C46 C47 C48 O13 -20.0(7) . . . . ?
O13 C45 C46X C47 49.0(9) . . . . ?
C48 C47 C46X C45 -52.7(10) . . . . ?
C52 O14 C49 C50 11.3(5) . . . . ?
Li4 O14 C49 C50 -169.1(4) . . . . ?
C52 O14 C49 C50X -17.0(10) . . . . ?
Li4 O14 C49 C50X 162.6(10) . . . . ?
O14 C49 C50 C51 -32.5(7) . . . . ?
C49 C50 C51 C52 41.2(7) . . . . ?
C49 O14 C52 C51 15.4(5) . . . . ?
Li4 O14 C52 C51 -164.2(4) . . . . ?
C49 O14 C52 C51X -10.1(11) . . . . ?
Li4 O14 C52 C51X 170.3(11) . . . . ?
C50 C51 C52 O14 -35.3(6) . . . . ?
O14 C49 C50X C51X 36.5(19) . . . . ?
O14 C52 C51X C50X 32(2) . . . . ?
C49 C50X C51X C52 -42(2) . . . . ?
C56 O15 C53 C54 4.0(5) . . . . ?
O15 C53 C54 C55 -23.9(5) . . . . ?
C53 C54 C55 C56 33.4(5) . . . . ?
C53 O15 C56 C55 18.3(5) . . . . ?
C54 C55 C56 O15 -32.3(5) . . . . ?
C60 O16 C57 C58 -20.0(6) . . . . ?
C60 O16 C57 C58X -2.8(7) . . . . ?
O16 C57 C58 C59 38.7(7) . . . . ?
C57 C58 C59 C60 -43.3(7) . . . . ?
C58 C59 C60 O16 31.4(7) . . . . ?
C57 O16 C60 C59 -9.4(6) . . . . ?
C57 O16 C60 C59X 29.9(6) . . . . ?
O16 C57 C58X C59X -22.6(10) . . . . ?
O16 C60 C59X C58X -44.1(9) . . . . ?
C57 C58X C59X C60 41.2(11) . . . . ?
C64 O17 C61 C62 39.3(12) . . . . ?
O17 C61 C62 C63 -21.0(11) . . . . ?
C61 C62 C63 C64 -3.5(12) . . . . ?
C61 O17 C64 C63 -40.7(12) . . . . ?
C62 C63 C64 O17 26.3(12) . . . . ?
C64X O17X C61X C62X -40.2(12) . . . . ?
O17X C61X C62X C63X 34.1(12) . . . . ?
C61X C62X C63X C64X -15.5(13) . . . . ?
C61X O17X C64X C63X 29.5(13) . . . . ?
C62X C63X C64X O17X -8.3(14) . . . . ?
C68 O18 C65 C66 -11.2(11) . . . . ?
O18 C65 C66 C67 -5.2(14) . . . . ?
O18 C65 C66 C67X 35.8(15) . . . . ?
C65 C66 C67 C68 21.1(17) . . . . ?
C66 C67 C68 O18 -23.3(13) . . . . ?
C65 O18 C68 C67 22.4(12) . . . . ?
C65 O18 C68 C67X -16.2(16) . . . . ?
C65 C66 C67X C68 -52(2) . . . . ?
O18 C68 C67X C66 36(2) . . . . ?

_refine_diff_density_max         1.079
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.131


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
####################################################################### 
# 
# 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_cr463
_database_code_depnum_ccdc_archive 'CCDC 2038616'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H110 Li6 O14, 0.78(C4 H8 O), 1.22(C6 H14)'
_chemical_formula_sum            'C90.45 H133.36 Li6 O14.77'
_chemical_formula_weight         1498.68

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'

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

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

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

_cell_length_a                   13.350(8)
_cell_length_b                   13.868(9)
_cell_length_c                   14.564(9)
_cell_angle_alpha                114.022(7)
_cell_angle_beta                 95.245(6)
_cell_angle_gamma                111.486(6)
_cell_volume                     2198(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5206
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      31.3

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            29498
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.822
_diffrn_reflns_theta_max         31.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12781
_reflns_number_gt                8911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1043P)²+0.0278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12781
_refine_ls_number_parameters     493
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.2154
_refine_ls_wR_factor_gt          0.1912
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.4603(2) 0.8753(2) 0.5395(2) 0.0314(6) Uani 1 1 d . . . . .
Li2 Li 0.3155(2) 0.8741(2) 0.3799(2) 0.0323(6) Uani 1 1 d . U . . .
Li3 Li 0.5446(3) 0.9201(2) 0.3788(2) 0.0326(6) Uani 1 1 d . . . . .
O1 O 0.52666(11) 0.81897(9) 0.43585(9) 0.0361(3) Uani 1 1 d . . . . .
C1 C 0.50273(15) 0.70664(13) 0.38116(13) 0.0324(3) Uani 1 1 d . . . . .
C2 C 0.52127(17) 0.66131(15) 0.28110(14) 0.0391(4) Uani 1 1 d D . . . .
C3 C 0.49211(17) 0.54152(15) 0.22330(14) 0.0384(4) Uani 1 1 d . . . . .
H3 H 0.505064 0.513724 0.156368 0.046 Uiso 1 1 calc R U . . .
C4 C 0.44492(14) 0.46078(14) 0.25906(13) 0.0313(3) Uani 1 1 d . . . . .
C5 C 0.42897(14) 0.50672(13) 0.35864(13) 0.0299(3) Uani 1 1 d . . . . .
H5 H 0.398281 0.454765 0.386439 0.036 Uiso 1 1 calc R U . . .
C6 C 0.45636(14) 0.62592(13) 0.41888(12) 0.0288(3) Uani 1 1 d . . . . .
C7 C 0.41138(16) 0.32950(14) 0.19109(14) 0.0365(4) Uani 1 1 d . . . . .
C8 C 0.3508(2) 0.28813(18) 0.07841(16) 0.0578(6) Uani 1 1 d . . . . .
H8A H 0.284739 0.303416 0.077376 0.087 Uiso 1 1 calc R U . . .
H8B H 0.327161 0.203475 0.036443 0.087 Uiso 1 1 calc R U . . .
H8C H 0.401624 0.330905 0.049016 0.087 Uiso 1 1 calc R U . . .
C9 C 0.5166(2) 0.3081(2) 0.19135(18) 0.0567(6) Uani 1 1 d . . . . .
H9A H 0.564961 0.350379 0.160132 0.085 Uiso 1 1 calc R U . . .
H9B H 0.494205 0.223601 0.150481 0.085 Uiso 1 1 calc R U . . .
H9C H 0.557665 0.336778 0.263609 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3335(2) 0.25358(17) 0.23126(18) 0.0560(6) Uani 1 1 d . . . . .
H10A H 0.373482 0.273351 0.301065 0.084 Uiso 1 1 calc R U . . .
H10B H 0.309773 0.170179 0.183138 0.084 Uiso 1 1 calc R U . . .
H10C H 0.267375 0.268612 0.235286 0.084 Uiso 1 1 calc R U . . .
C11 C 0.42901(14) 0.66901(13) 0.52142(12) 0.0292(3) Uani 1 1 d . . . . .
H11A H 0.399416 0.604455 0.539574 0.035 Uiso 1 1 calc R U . . .
H11B H 0.497265 0.734227 0.578048 0.035 Uiso 1 1 calc R U . . .
O2 O 0.34536(10) 0.70958(9) 0.50959(8) 0.0296(2) Uani 1 1 d . . . . .
C12 C 0.30492(14) 0.75126(14) 0.59994(12) 0.0296(3) Uani 1 1 d . . . . .
H12A H 0.366846 0.821759 0.659680 0.036 Uiso 1 1 calc R U . . .
H12B H 0.274417 0.689347 0.621090 0.036 Uiso 1 1 calc R U . . .
O3 O 0.34310(9) 0.92249(9) 0.52851(8) 0.0284(2) Uani 1 1 d . . . . .
C13 C 0.23974(14) 0.86679(13) 0.53386(11) 0.0271(3) Uani 1 1 d . . . . .
C14 C 0.21424(14) 0.78135(13) 0.56883(12) 0.0290(3) Uani 1 1 d . . . . .
C15 C 0.10418(14) 0.72092(13) 0.56817(12) 0.0304(3) Uani 1 1 d . . . . .
H15 H 0.088620 0.663718 0.591650 0.036 Uiso 1 1 calc R U . . .
C16 C 0.01604(14) 0.74102(14) 0.53444(13) 0.0304(3) Uani 1 1 d . . . . .
C17 C 0.04358(14) 0.82651(14) 0.50064(13) 0.0307(3) Uani 1 1 d . . . . .
H17 H -0.014442 0.842198 0.476914 0.037 Uiso 1 1 calc R U . . .
C18 C 0.15200(14) 0.88921(13) 0.50035(12) 0.0280(3) Uani 1 1 d . . . . .
C19 C -0.10612(15) 0.66806(15) 0.52632(15) 0.0364(4) Uani 1 1 d . . . . .
C20 C -0.1682(2) 0.5788(2) 0.4097(2) 0.0675(7) Uani 1 1 d . . . . .
H20A H -0.247266 0.533196 0.402396 0.101 Uiso 1 1 calc R U . . .
H20B H -0.133659 0.525300 0.383530 0.101 Uiso 1 1 calc R U . . .
H20C H -0.163187 0.621086 0.369041 0.101 Uiso 1 1 calc R U . . .
C21 C -0.11596(18) 0.59742(18) 0.58568(17) 0.0490(5) Uani 1 1 d . . . . .
H21A H -0.075357 0.651365 0.659952 0.073 Uiso 1 1 calc R U . . .
H21B H -0.083594 0.542423 0.556435 0.073 Uiso 1 1 calc R U . . .
H21C H -0.195237 0.553217 0.578685 0.073 Uiso 1 1 calc R U . . .
C22 C -0.1653(2) 0.7453(2) 0.5649(3) 0.0804(10) Uani 1 1 d . . . . .
H22A H -0.128809 0.801365 0.639480 0.121 Uiso 1 1 calc R U . . .
H22B H -0.244082 0.695920 0.554984 0.121 Uiso 1 1 calc R U . . .
H22C H -0.161195 0.788396 0.525113 0.121 Uiso 1 1 calc R U . . .
C23 C 0.17800(14) 0.97708(13) 0.45927(12) 0.0290(3) Uani 1 1 d . . . . .
H23A H 0.112718 0.993284 0.448838 0.035 Uiso 1 1 calc R U . . .
H23B H 0.243030 1.052065 0.510461 0.035 Uiso 1 1 calc R U . . .
O4 O 0.20322(10) 0.92870(9) 0.36076(8) 0.0283(2) Uani 1 1 d . . . . .
C24 C 0.24669(15) 1.01320(13) 0.32250(12) 0.0294(3) Uani 1 1 d . . . . .
H24A H 0.307672 1.087683 0.379397 0.035 Uiso 1 1 calc R U . . .
H24B H 0.186276 1.030530 0.299353 0.035 Uiso 1 1 calc R U . . .
O5 O 0.43688(10) 0.97240(9) 0.34767(8) 0.0285(2) Uani 1 1 d . . . . .
C25 C 0.38655(14) 0.94537(12) 0.25074(11) 0.0275(3) Uani 1 1 d . . . . .
C26 C 0.29099(14) 0.96240(13) 0.23181(12) 0.0287(3) Uani 1 1 d . . . . .
C27 C 0.23708(15) 0.93088(13) 0.13021(12) 0.0310(3) Uani 1 1 d . . . . .
H27 H 0.172041 0.942384 0.119069 0.037 Uiso 1 1 calc R U . . .
C28 C 0.27502(15) 0.88313(14) 0.04440(12) 0.0327(3) Uani 1 1 d . . . . .
C29 C 0.37000(15) 0.86585(14) 0.06445(13) 0.0329(4) Uani 1 1 d . . . . .
H29 H 0.397430 0.832700 0.007464 0.039 Uiso 1 1 calc R U . . .
C30 C 0.42562(15) 0.89511(13) 0.16402(12) 0.0299(3) Uani 1 1 d . . . . .
C31 C 0.21673(17) 0.84661(16) -0.06857(13) 0.0391(4) Uani 1 1 d . . . . .
C32 C 0.1129(2) 0.8686(2) -0.07540(16) 0.0554(6) Uani 1 1 d . . . . .
H32A H 0.057420 0.820310 -0.053107 0.083 Uiso 1 1 calc R U . . .
H32B H 0.080432 0.847642 -0.147873 0.083 Uiso 1 1 calc R U . . .
H32C H 0.134209 0.952066 -0.029598 0.083 Uiso 1 1 calc R U . . .
C33 C 0.2994(2) 0.91811(18) -0.11112(15) 0.0485(5) Uani 1 1 d . . . . .
H33A H 0.261508 0.895988 -0.182457 0.073 Uiso 1 1 calc R U . . .
H33B H 0.364440 0.901003 -0.111964 0.073 Uiso 1 1 calc R U . . .
H33C H 0.324505 1.002467 -0.065790 0.073 Uiso 1 1 calc R U . . .
C34 C 0.1800(2) 0.71470(18) -0.13803(16) 0.0578(6) Uani 1 1 d . . . . .
H34A H 0.130417 0.669641 -0.109454 0.087 Uiso 1 1 calc R U . . .
H34B H 0.246272 0.699815 -0.139665 0.087 Uiso 1 1 calc R U . . .
H34C H 0.139739 0.690410 -0.209305 0.087 Uiso 1 1 calc R U . . .
C35 C 0.52334(17) 0.86942(16) 0.18094(14) 0.0372(4) Uani 1 1 d D U . . .
H35A H 0.539070 0.831679 0.113598 0.045 Uiso 0.852(4) 1 calc R U P A 1
H35B H 0.591269 0.943029 0.229280 0.045 Uiso 0.852(4) 1 calc R U P A 1
H35C H 0.515242 0.809439 0.110245 0.045 Uiso 0.148(4) 1 calc R U P A 2
H35D H 0.588744 0.942191 0.194545 0.045 Uiso 0.148(4) 1 calc R U P A 2
O6 O 0.49133(15) 0.78923(13) 0.22667(11) 0.0304(4) Uani 0.852(4) 1 d D U P A 1
C36 C 0.57077(17) 0.74388(16) 0.23743(15) 0.0311(5) Uani 0.852(4) 1 d D U P A 1
H36A H 0.644329 0.808826 0.285694 0.037 Uiso 0.852(4) 1 calc R U P A 1
H36B H 0.581383 0.701340 0.168534 0.037 Uiso 0.852(4) 1 calc R U P A 1
O6X O 0.5617(8) 0.8357(7) 0.2445(6) 0.0284(18) Uani 0.148(4) 1 d D U P A 2
C36X C 0.4785(10) 0.7125(9) 0.1970(9) 0.036(3) Uiso 0.148(4) 1 d D U P A 2
H36C H 0.480002 0.667219 0.124625 0.043 Uiso 0.148(4) 1 calc R U P A 2
H36D H 0.401964 0.706018 0.195653 0.043 Uiso 0.148(4) 1 calc R U P A 2
O7 O 0.2601(3) 0.7052(2) 0.3156(4) 0.0316(9) Uani 0.549(12) 1 d D U P B 1
H7 H 0.273(3) 0.682(3) 0.362(2) 0.038 Uiso 0.549(12) 1 d D U P B 1
O7X O 0.2798(4) 0.7156(3) 0.2772(5) 0.0325(11) Uani 0.451(12) 1 d D U P B 2
H7X H 0.330(3) 0.723(4) 0.247(3) 0.039 Uiso 0.451(12) 1 d D U P B 2
C37 C 0.16809(18) 0.60762(16) 0.22357(18) 0.0514(5) Uani 1 1 d . U . . .
C38 C 0.1426(3) 0.6335(3) 0.1358(3) 0.0849(9) Uani 1 1 d . . . . .
H38A H 0.128724 0.703275 0.162683 0.127 Uiso 1 1 calc R U . . .
H38B H 0.075839 0.565902 0.080796 0.127 Uiso 1 1 calc R U . . .
H38C H 0.206596 0.648114 0.106664 0.127 Uiso 1 1 calc R U . . .
C39 C 0.1914(2) 0.50098(17) 0.18934(18) 0.0538(5) Uani 1 1 d . . . . .
H39A H 0.253719 0.512272 0.157784 0.081 Uiso 1 1 calc R U . . .
H39B H 0.124239 0.430547 0.137758 0.081 Uiso 1 1 calc R U . . .
H39C H 0.211390 0.491170 0.250334 0.081 Uiso 1 1 calc R U . . .
C40 C 0.0753(3) 0.5957(2) 0.2769(2) 0.0745(8) Uani 1 1 d . . . . .
H40A H 0.092468 0.576728 0.332484 0.112 Uiso 1 1 calc R U . . .
H40B H 0.003933 0.532589 0.225361 0.112 Uiso 1 1 calc R U . . .
H40C H 0.069375 0.670090 0.307429 0.112 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1 1.861(3) . ?
Li1 O5 1.919(3) 2_676 ?
Li1 O3 1.922(3) . ?
Li1 O2 2.075(3) . ?
Li2 O7X 1.928(4) . ?
Li2 O7 1.931(4) . ?
Li2 O5 1.935(3) . ?
Li2 O3 1.940(3) . ?
Li2 H7X 2.28(4) . ?
Li3 O1 1.859(3) . ?
Li3 O6X 1.914(8) . ?
Li3 O3 1.915(3) 2_676 ?
Li3 O5 1.926(3) . ?
O1 C1 1.3199(19) . ?
C1 C6 1.412(2) . ?
C1 C2 1.419(2) . ?
C2 C3 1.396(2) . ?
C2 C36 1.506(2) . ?
C2 C36X 1.790(10) . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(2) . ?
C4 C7 1.533(2) . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.501(2) . ?
C7 C8 1.525(3) . ?
C7 C10 1.530(3) . ?
C7 C9 1.538(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.4483(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O2 C12 1.4480(18) . ?
C12 C14 1.506(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O3 C13 1.340(2) . ?
C13 C18 1.411(2) . ?
C13 C14 1.417(2) . ?
C14 C15 1.396(2) . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(2) . ?
C16 C19 1.535(2) . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 C23 1.512(2) . ?
C19 C22 1.515(3) . ?
C19 C21 1.530(3) . ?
C19 C20 1.544(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O4 1.4463(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O4 C24 1.4537(18) . ?
C24 C26 1.510(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O5 C25 1.340(2) . ?
C25 C26 1.403(2) . ?
C25 C30 1.422(2) . ?
C26 C27 1.395(2) . ?
C27 C28 1.394(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(3) . ?
C28 C31 1.539(3) . ?
C29 C30 1.386(2) . ?
C29 H29 0.9500 . ?
C30 C35 1.497(2) . ?
C31 C32 1.528(3) . ?
C31 C34 1.535(3) . ?
C31 C33 1.552(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O6X 1.335(7) . ?
C35 O6 1.473(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
O6 C36 1.443(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O6X C36X 1.463(12) . ?
C36X H36C 0.9900 . ?
C36X H36D 0.9900 . ?
O7 C37 1.463(3) . ?
O7 H7 0.888(18) . ?
O7X C37 1.509(4) . ?
O7X H7X 0.832(19) . ?
C37 C38 1.504(3) . ?
C37 C40 1.516(4) . ?
C37 C39 1.516(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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 O5 111.90(16) . 2_676 ?
O1 Li1 O3 127.32(17) . . ?
O5 Li1 O3 92.96(13) 2_676 . ?
O1 Li1 O2 94.87(13) . . ?
O5 Li1 O2 141.92(16) 2_676 . ?
O3 Li1 O2 91.43(14) . . ?
O7X Li2 O5 104.2(3) . . ?
O7 Li2 O5 122.6(2) . . ?
O7X Li2 O3 122.0(3) . . ?
O7 Li2 O3 103.5(2) . . ?
O5 Li2 O3 112.94(15) . . ?
O5 Li2 H7X 83.7(8) . . ?
O3 Li2 H7X 130.5(11) . . ?
O1 Li3 O6X 103.0(2) . . ?
O1 Li3 O3 112.97(16) . 2_676 ?
O1 Li3 O5 126.48(16) . . ?
O6X Li3 O5 103.4(3) . . ?
O3 Li3 O5 92.96(13) 2_676 . ?
C1 O1 Li3 124.18(14) . . ?
C1 O1 Li1 123.62(13) . . ?
Li3 O1 Li1 101.36(13) . . ?
O1 C1 C6 121.59(14) . . ?
O1 C1 C2 121.40(14) . . ?
C6 C1 C2 117.00(14) . . ?
C3 C2 C1 120.38(15) . . ?
C3 C2 C36 120.55(16) . . ?
C1 C2 C36 119.06(15) . . ?
C3 C2 C36X 109.7(4) . . ?
C1 C2 C36X 114.7(4) . . ?
C4 C3 C2 123.14(15) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 116.03(14) . . ?
C3 C4 C7 121.03(15) . . ?
C5 C4 C7 122.93(14) . . ?
C6 C5 C4 122.69(14) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 120.74(14) . . ?
C5 C6 C11 120.55(13) . . ?
C1 C6 C11 118.55(13) . . ?
C8 C7 C10 108.09(18) . . ?
C8 C7 C4 110.27(14) . . ?
C10 C7 C4 111.94(15) . . ?
C8 C7 C9 108.66(17) . . ?
C10 C7 C9 107.80(17) . . ?
C4 C7 C9 109.98(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C6 107.47(13) . . ?
C6 C11 Li1 95.65(11) . . ?
O2 C11 H11A 110.2 . . ?
C6 C11 H11A 110.2 . . ?
Li1 C11 H11A 152.9 . . ?
O2 C11 H11B 110.2 . . ?
C6 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C12 O2 C11 115.84(12) . . ?
C12 O2 Li1 95.64(11) . . ?
C11 O2 Li1 94.92(13) . . ?
O2 C12 C14 107.17(13) . . ?
C14 C12 Li1 97.13(12) . . ?
O2 C12 H12A 110.3 . . ?
C14 C12 H12A 110.3 . . ?
O2 C12 H12B 110.3 . . ?
C14 C12 H12B 110.3 . . ?
Li1 C12 H12B 151.4 . . ?
H12A C12 H12B 108.5 . . ?
C13 O3 Li3 128.79(12) . 2_676 ?
C13 O3 Li1 124.27(13) . . ?
Li3 O3 Li1 86.19(14) 2_676 . ?
C13 O3 Li2 101.43(13) . . ?
Li3 O3 Li2 116.25(13) 2_676 . ?
Li1 O3 Li2 96.22(13) . . ?
O3 C13 C18 120.07(14) . . ?
O3 C13 C14 121.58(14) . . ?
C18 C13 C14 118.30(15) . . ?
C18 C13 Li2 90.35(12) . . ?
C14 C13 Li2 130.77(12) . . ?
C15 C14 C13 119.81(15) . . ?
C15 C14 C12 120.62(14) . . ?
C13 C14 C12 119.46(14) . . ?
C16 C15 C14 122.77(15) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C17 116.33(15) . . ?
C15 C16 C19 122.47(14) . . ?
C17 C16 C19 121.04(15) . . ?
C18 C17 C16 122.91(15) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C17 C18 C13 119.87(14) . . ?
C17 C18 C23 121.59(14) . . ?
C13 C18 C23 118.46(14) . . ?
C22 C19 C21 109.53(17) . . ?
C22 C19 C16 111.26(16) . . ?
C21 C19 C16 112.69(16) . . ?
C22 C19 C20 107.8(2) . . ?
C21 C19 C20 107.24(18) . . ?
C16 C19 C20 108.13(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 C18 108.81(12) . . ?
C18 C23 Li2 80.59(10) . . ?
O4 C23 H23A 109.9 . . ?
C18 C23 H23A 109.9 . . ?
Li2 C23 H23A 150.9 . . ?
O4 C23 H23B 109.9 . . ?
C18 C23 H23B 109.9 . . ?
Li2 C23 H23B 92.3 . . ?
H23A C23 H23B 108.3 . . ?
C23 O4 C24 113.32(11) . . ?
C23 O4 Li2 108.50(12) . . ?
C24 O4 Li2 108.42(13) . . ?
O4 C24 C26 109.14(12) . . ?
C26 C24 Li2 80.10(11) . . ?
O4 C24 H24A 109.9 . . ?
C26 C24 H24A 109.9 . . ?
Li2 C24 H24A 93.3 . . ?
O4 C24 H24B 109.9 . . ?
C26 C24 H24B 109.9 . . ?
Li2 C24 H24B 150.4 . . ?
H24A C24 H24B 108.3 . . ?
C25 O5 Li1 128.00(13) . 2_676 ?
C25 O5 Li3 124.16(12) . . ?
Li1 O5 Li3 85.94(14) 2_676 . ?
C25 O5 Li2 101.39(13) . . ?
Li1 O5 Li2 117.23(13) 2_676 . ?
Li3 O5 Li2 96.87(14) . . ?
O5 C25 C26 120.46(13) . . ?
O5 C25 C30 121.29(15) . . ?
C26 C25 C30 118.21(14) . . ?
O5 C25 Li2 47.77(10) . . ?
C26 C25 Li2 90.29(12) . . ?
C30 C25 Li2 131.35(12) . . ?
C27 C26 C25 120.16(14) . . ?
C27 C26 C24 120.81(15) . . ?
C25 C26 C24 119.02(14) . . ?
C28 C27 C26 122.51(16) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 116.65(15) . . ?
C27 C28 C31 123.64(16) . . ?
C29 C28 C31 119.69(15) . . ?
C30 C29 C28 122.72(15) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C29 C30 C25 119.74(16) . . ?
C29 C30 C35 120.84(14) . . ?
C25 C30 C35 119.36(15) . . ?
C32 C31 C34 108.21(18) . . ?
C32 C31 C28 112.14(15) . . ?
C34 C31 C28 109.30(14) . . ?
C32 C31 C33 108.12(16) . . ?
C34 C31 C33 109.36(17) . . ?
C28 C31 C33 109.67(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6X C35 C30 135.0(4) . . ?
O6 C35 C30 106.24(14) . . ?
C30 C35 Li3 97.70(11) . . ?
O6 C35 H35A 110.5 . . ?
C30 C35 H35A 110.5 . . ?
Li3 C35 H35A 150.5 . . ?
O6 C35 H35B 110.5 . . ?
C30 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
O6X C35 H35C 103.4 . . ?
C30 C35 H35C 103.4 . . ?
Li3 C35 H35C 145.3 . . ?
O6X C35 H35D 103.4 . . ?
C30 C35 H35D 103.4 . . ?
Li3 C35 H35D 96.1 . . ?
H35C C35 H35D 105.2 . . ?
C36 O6 C35 114.07(15) . . ?
C36 O6 Li3 96.89(14) . . ?
C35 O6 Li3 95.33(14) . . ?
O6 C36 C2 105.89(15) . . ?
C2 C36 Li3 94.92(13) . . ?
O6 C36 H36A 110.6 . . ?
C2 C36 H36A 110.6 . . ?
O6 C36 H36B 110.6 . . ?
C2 C36 H36B 110.6 . . ?
Li3 C36 H36B 152.6 . . ?
H36A C36 H36B 108.7 . . ?
C35 O6X C36X 100.6(7) . . ?
C35 O6X Li3 107.0(4) . . ?
C36X O6X Li3 108.6(6) . . ?
O6X C36X C2 103.5(7) . . ?
C2 C36X Li3 85.1(4) . . ?
O6X C36X H36C 111.1 . . ?
C2 C36X H36C 111.1 . . ?
Li3 C36X H36C 151.9 . . ?
O6X C36X H36D 111.1 . . ?
C2 C36X H36D 111.1 . . ?
Li3 C36X H36D 84.5 . . ?
H36C C36X H36D 109.0 . . ?
C37 O7 Li2 132.9(3) . . ?
C37 O7 H7 110(2) . . ?
Li2 O7 H7 112(2) . . ?
C37 O7X Li2 129.7(4) . . ?
C37 O7X H7X 121(3) . . ?
Li2 O7X H7X 105(3) . . ?
O7 C37 C38 115.4(3) . . ?
C38 C37 O7X 92.9(3) . . ?
O7 C37 C40 97.5(3) . . ?
C38 C37 C40 110.8(2) . . ?
O7X C37 C40 120.4(3) . . ?
O7 C37 C39 107.78(19) . . ?
C38 C37 C39 113.3(2) . . ?
O7X C37 C39 107.4(2) . . ?
C40 C37 C39 111.06(19) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
O6X Li3 O1 C1 -15.4(4) . . . . ?
O3 Li3 O1 C1 -144.99(15) 2_676 . . . ?
O5 Li3 O1 C1 102.5(2) . . . . ?
O6X Li3 O1 Li1 -160.4(3) . . . . ?
O3 Li3 O1 Li1 70.00(18) 2_676 . . . ?
O5 Li3 O1 Li1 -42.5(2) . . . . ?
O5 Li1 O1 C1 145.33(15) 2_676 . . . ?
O3 Li1 O1 C1 -102.6(2) . . . . ?
O2 Li1 O1 C1 -7.0(2) . . . . ?
O5 Li1 O1 Li3 -69.40(18) 2_676 . . . ?
O3 Li1 O1 Li3 42.7(2) . . . . ?
O2 Li1 O1 Li3 138.25(14) . . . . ?
Li3 O1 C1 C6 -160.01(17) . . . . ?
Li1 O1 C1 C6 -22.5(3) . . . . ?
Li3 O1 C1 C2 19.2(3) . . . . ?
Li1 O1 C1 C2 156.75(18) . . . . ?
O1 C1 C2 C3 -178.02(18) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
O1 C1 C2 C36 0.8(3) . . . . ?
C6 C1 C2 C36 -179.90(17) . . . . ?
O1 C1 C2 C36X -43.6(5) . . . . ?
C6 C1 C2 C36X 135.7(4) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C36 C2 C3 C4 -179.27(18) . . . . ?
C36X C2 C3 C4 -136.9(4) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C2 C3 C4 C7 178.26(18) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C7 C4 C5 C6 -177.86(16) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C11 175.03(15) . . . . ?
O1 C1 C6 C5 178.38(16) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
O1 C1 C6 C11 2.9(3) . . . . ?
C2 C1 C6 C11 -176.34(16) . . . . ?
C3 C4 C7 C8 -44.0(2) . . . . ?
C5 C4 C7 C8 134.97(19) . . . . ?
C3 C4 C7 C10 -164.37(18) . . . . ?
C5 C4 C7 C10 14.6(3) . . . . ?
C3 C4 C7 C9 75.8(2) . . . . ?
C5 C4 C7 C9 -105.22(19) . . . . ?
C5 C6 C11 O2 -113.87(16) . . . . ?
C1 C6 C11 O2 61.59(19) . . . . ?
C5 C6 C11 Li1 -165.54(15) . . . . ?
C1 C6 C11 Li1 9.92(18) . . . . ?
C6 C11 O2 C12 177.98(12) . . . . ?
Li1 C11 O2 C12 -98.70(14) . . . . ?
C6 C11 O2 Li1 -83.32(13) . . . . ?
C11 O2 C12 C14 -176.38(12) . . . . ?
Li1 O2 C12 C14 85.36(15) . . . . ?
C11 O2 C12 Li1 98.25(15) . . . . ?
Li3 O3 C13 C18 78.9(2) 2_676 . . . ?
Li1 O3 C13 C18 -164.73(14) . . . . ?
Li2 O3 C13 C18 -58.97(16) . . . . ?
Li3 O3 C13 C14 -103.64(19) 2_676 . . . ?
Li1 O3 C13 C14 12.8(2) . . . . ?
Li2 O3 C13 C14 118.51(16) . . . . ?
Li3 O3 C13 Li2 137.85(19) 2_676 . . . ?
Li1 O3 C13 Li2 -105.76(16) . . . . ?
O3 C13 C14 C15 -176.72(13) . . . . ?
C18 C13 C14 C15 0.8(2) . . . . ?
Li2 C13 C14 C15 -117.45(17) . . . . ?
O3 C13 C14 C12 -0.6(2) . . . . ?
C18 C13 C14 C12 176.97(13) . . . . ?
Li2 C13 C14 C12 58.7(2) . . . . ?
O2 C12 C14 C15 117.39(15) . . . . ?
Li1 C12 C14 C15 169.06(13) . . . . ?
O2 C12 C14 C13 -58.73(18) . . . . ?
Li1 C12 C14 C13 -7.06(16) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C12 C14 C15 C16 -176.36(14) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
C14 C15 C16 C19 175.42(15) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C19 C16 C17 C18 -175.78(15) . . . . ?
C16 C17 C18 C13 0.8(2) . . . . ?
C16 C17 C18 C23 177.43(14) . . . . ?
O3 C13 C18 C17 176.48(13) . . . . ?
C14 C13 C18 C17 -1.1(2) . . . . ?
Li2 C13 C18 C17 137.07(14) . . . . ?
O3 C13 C18 C23 -0.2(2) . . . . ?
C14 C13 C18 C23 -177.81(12) . . . . ?
Li2 C13 C18 C23 -39.65(14) . . . . ?
C15 C16 C19 C22 139.1(2) . . . . ?
C17 C16 C19 C22 -45.6(2) . . . . ?
C15 C16 C19 C21 15.6(2) . . . . ?
C17 C16 C19 C21 -169.10(15) . . . . ?
C15 C16 C19 C20 -102.7(2) . . . . ?
C17 C16 C19 C20 72.5(2) . . . . ?
C17 C18 C23 O4 -108.53(16) . . . . ?
C13 C18 C23 O4 68.12(17) . . . . ?
C17 C18 C23 Li2 -139.95(15) . . . . ?
C13 C18 C23 Li2 36.71(14) . . . . ?
C18 C23 O4 C24 -170.80(13) . . . . ?
Li2 C23 O4 C24 -120.46(16) . . . . ?
C18 C23 O4 Li2 -50.34(16) . . . . ?
C23 O4 C24 C26 169.18(13) . . . . ?
Li2 O4 C24 C26 48.68(16) . . . . ?
C23 O4 C24 Li2 120.50(16) . . . . ?
Li1 O5 C25 C26 -80.3(2) 2_676 . . . ?
Li3 O5 C25 C26 164.79(15) . . . . ?
Li2 O5 C25 C26 58.28(17) . . . . ?
Li1 O5 C25 C30 101.95(18) 2_676 . . . ?
Li3 O5 C25 C30 -13.0(2) . . . . ?
Li2 O5 C25 C30 -119.49(16) . . . . ?
Li1 O5 C25 Li2 -138.55(19) 2_676 . . . ?
Li3 O5 C25 Li2 106.51(17) . . . . ?
O5 C25 C26 C27 -178.13(13) . . . . ?
C30 C25 C26 C27 -0.3(2) . . . . ?
Li2 C25 C26 C27 -139.09(15) . . . . ?
O5 C25 C26 C24 0.8(2) . . . . ?
C30 C25 C26 C24 178.69(13) . . . . ?
Li2 C25 C26 C24 39.88(15) . . . . ?
O4 C24 C26 C27 111.54(16) . . . . ?
Li2 C24 C26 C27 142.12(15) . . . . ?
O4 C24 C26 C25 -67.43(18) . . . . ?
Li2 C24 C26 C25 -36.85(14) . . . . ?
C25 C26 C27 C28 -0.7(2) . . . . ?
C24 C26 C27 C28 -179.64(14) . . . . ?
C26 C27 C28 C29 1.1(2) . . . . ?
C26 C27 C28 C31 179.47(15) . . . . ?
C27 C28 C29 C30 -0.6(2) . . . . ?
C31 C28 C29 C30 -179.05(15) . . . . ?
C28 C29 C30 C25 -0.3(2) . . . . ?
C28 C29 C30 C35 176.88(15) . . . . ?
O5 C25 C30 C29 178.58(14) . . . . ?
C26 C25 C30 C29 0.8(2) . . . . ?
Li2 C25 C30 C29 119.43(18) . . . . ?
O5 C25 C30 C35 1.4(2) . . . . ?
C26 C25 C30 C35 -176.45(14) . . . . ?
Li2 C25 C30 C35 -57.8(2) . . . . ?
C27 C28 C31 C32 -0.1(2) . . . . ?
C29 C28 C31 C32 178.21(16) . . . . ?
C27 C28 C31 C34 -120.08(19) . . . . ?
C29 C28 C31 C34 58.2(2) . . . . ?
C27 C28 C31 C33 120.04(19) . . . . ?
C29 C28 C31 C33 -61.7(2) . . . . ?
C29 C30 C35 O6X -143.8(5) . . . . ?
C25 C30 C35 O6X 33.4(6) . . . . ?
C29 C30 C35 O6 -119.47(16) . . . . ?
C25 C30 C35 O6 57.71(19) . . . . ?
C29 C30 C35 Li3 -170.81(14) . . . . ?
C25 C30 C35 Li3 6.37(17) . . . . ?
C30 C35 O6 C36 173.28(14) . . . . ?
Li3 C35 O6 C36 -100.00(18) . . . . ?
C30 C35 O6 Li3 -86.71(15) . . . . ?
C35 O6 C36 C2 -177.91(14) . . . . ?
Li3 O6 C36 C2 83.09(17) . . . . ?
C35 O6 C36 Li3 99.01(17) . . . . ?
C3 C2 C36 O6 116.8(2) . . . . ?
C1 C2 C36 O6 -62.0(2) . . . . ?
C3 C2 C36 Li3 166.88(18) . . . . ?
C1 C2 C36 Li3 -12.0(2) . . . . ?
C30 C35 O6X C36X 73.0(7) . . . . ?
Li3 C35 O6X C36X 113.3(8) . . . . ?
C30 C35 O6X Li3 -40.4(8) . . . . ?
C35 O6X C36X C2 -178.0(5) . . . . ?
Li3 O6X C36X C2 -65.9(7) . . . . ?
C35 O6X C36X Li3 -112.1(7) . . . . ?
C3 C2 C36X O6X -149.5(6) . . . . ?
C1 C2 C36X O6X 71.4(7) . . . . ?
C3 C2 C36X Li3 173.41(17) . . . . ?
C1 C2 C36X Li3 34.3(4) . . . . ?
Li2 O7 C37 C38 31.7(7) . . . . ?
Li2 O7 C37 C40 -85.6(6) . . . . ?
Li2 O7 C37 C39 159.4(5) . . . . ?
Li2 O7X C37 C38 88.7(6) . . . . ?
Li2 O7X C37 C40 -27.5(7) . . . . ?
Li2 O7X C37 C39 -155.8(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
_geom_hbond_publ_flag
O7 H7 O2 0.888(18) 2.09(2) 2.916(6) 154(3) . yes

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.050



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran/hexane'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2038623'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Weakly diffracting crystals so data cut off above 45 deg.
;
_vrf_RINTA01_1                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Quite poor quality crystals.
;
_vrf_PLAT020_1                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.230 Report
RESPONSE: Quite poor quality crystals
;
_vrf_PLAT026_1                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check
RESPONSE: Weakly diffracting crystals.
;
_vrf_PLAT043_1                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      72.09 Check
RESPONSE: Squeezed solvent of crystallisation.
;
_vrf_PLAT260_1                   
;
PROBLEM: Large Average Ueq of Residue Including        O7      0.384 Check
RESPONSE: Disordered group.
;
_vrf_PLAT340_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01793 Ang.
RESPONSE: Quite poor quality crystals.
;
_vrf_PLAT360_1                   
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C50      - C51      .       1.32 Ang.
RESPONSE: Disordered group.
;
_vrf_PLAT601_1                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        122 Ang**3
RESPONSE: Solvent of crystallisation was Squeezed.
;
# Added during the CSD deposition process: Wednesday 03 March 2021 11:14 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H120 Li8 O12 S8, 5(C4 H8 O)'
_chemical_formula_sum            'C116 H160 Li8 O17 S8'
_chemical_formula_weight         2138.43

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   25.323(13)
_cell_length_b                   17.655(9)
_cell_length_c                   26.894(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.218(5)
_cell_angle_gamma                90
_cell_volume                     11602(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    439
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      15.01

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             4576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.216
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35870
_diffrn_reflns_av_unetI/netI     0.2227
_diffrn_reflns_av_R_equivalents  0.2304
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.667
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_full        22.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7584
_reflns_number_gt                2884
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1183P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00046(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7584
_refine_ls_number_parameters     748
_refine_ls_number_restraints     689
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_gt           0.0982
_refine_ls_wR_factor_ref         0.2721
_refine_ls_wR_factor_gt          0.2165
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.902
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.3134(7) 0.1410(8) 0.4250(6) 0.054(5) Uani 1 1 d . . . . .
Li2 Li 0.3060(7) -0.0108(9) 0.4364(6) 0.057(5) Uani 1 1 d . . . . .
Li3 Li 0.250000 0.0100(11) 0.500000 0.035(5) Uani 1 2 d S TU P . .
Li4 Li 0.250000 0.1570(11) 0.500000 0.040(6) Uani 1 2 d S T P . .
Li5 Li 0.2051(7) 0.0660(9) 0.3944(6) 0.056(5) Uani 1 1 d . . . . .
O1 O 0.3108(2) 0.0562(3) 0.3866(2) 0.0519(18) Uani 1 1 d . . . . .
O2 O 0.2296(2) -0.0264(3) 0.4318(2) 0.0455(17) Uani 1 1 d . . . . .
O3 O 0.1898(2) 0.0766(3) 0.5062(2) 0.0436(16) Uani 1 1 d . . . . .
O4 O 0.2371(2) 0.1628(3) 0.4217(2) 0.0483(18) Uani 1 1 d . . . . .
C1 C 0.2812(4) 0.0453(5) 0.3397(4) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.2612(4) 0.1085(5) 0.3070(3) 0.054(3) Uani 1 1 d . . . . .
C3 C 0.2311(4) 0.0974(6) 0.2559(4) 0.075(4) Uani 1 1 d . . . . .
H3 H 0.218366 0.140124 0.234589 0.090 Uiso 1 1 calc R U . . .
C4 C 0.2195(5) 0.0243(6) 0.2356(4) 0.067(3) Uani 1 1 d . . . . .
C5 C 0.2355(4) -0.0360(6) 0.2694(4) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.226098 -0.085991 0.257208 0.077 Uiso 1 1 calc R U . . .
C6 C 0.2643(4) -0.0262(5) 0.3195(3) 0.050(3) Uani 1 1 d . . . . .
C7 C 0.1899(6) 0.0113(5) 0.1787(4) 0.084(3) Uani 1 1 d D U . . .
C8 C 0.1458(9) 0.0696(11) 0.1612(9) 0.101(7) Uani 0.67(3) 1 d D U P A 1
H8A H 0.161002 0.120119 0.170971 0.151 Uiso 0.67(3) 1 calc R U P A 1
H8B H 0.131503 0.066858 0.123679 0.151 Uiso 0.67(3) 1 calc R U P A 1
H8C H 0.116165 0.059771 0.177551 0.151 Uiso 0.67(3) 1 calc R U P A 1
C9 C 0.2338(9) 0.0281(17) 0.1463(7) 0.116(7) Uani 0.67(3) 1 d D U P A 1
H9A H 0.249069 0.078943 0.154546 0.174 Uiso 0.67(3) 1 calc R U P A 1
H9B H 0.263305 -0.009430 0.155246 0.174 Uiso 0.67(3) 1 calc R U P A 1
H9C H 0.215737 0.024905 0.109358 0.174 Uiso 0.67(3) 1 calc R U P A 1
C10 C 0.1682(11) -0.0666(9) 0.1645(8) 0.091(7) Uani 0.67(3) 1 d D U P A 1
H10A H 0.197734 -0.103609 0.176264 0.137 Uiso 0.67(3) 1 calc R U P A 1
H10B H 0.138713 -0.077267 0.180816 0.137 Uiso 0.67(3) 1 calc R U P A 1
H10C H 0.154051 -0.070180 0.126944 0.137 Uiso 0.67(3) 1 calc R U P A 1
C8X C 0.170(2) 0.0828(16) 0.1502(16) 0.079(8) Uani 0.33(3) 1 d D U P A 2
H8D H 0.201727 0.116511 0.152262 0.119 Uiso 0.33(3) 1 calc R U P A 2
H8E H 0.152890 0.071069 0.114074 0.119 Uiso 0.33(3) 1 calc R U P A 2
H8F H 0.144099 0.107809 0.165710 0.119 Uiso 0.33(3) 1 calc R U P A 2
C9X C 0.2313(16) -0.031(3) 0.1523(13) 0.108(9) Uani 0.33(3) 1 d D U P A 2
H9D H 0.244053 -0.077778 0.170947 0.162 Uiso 0.33(3) 1 calc R U P A 2
H9E H 0.212536 -0.042627 0.116377 0.162 Uiso 0.33(3) 1 calc R U P A 2
H9F H 0.262647 0.002239 0.153267 0.162 Uiso 0.33(3) 1 calc R U P A 2
C10X C 0.1426(15) -0.042(2) 0.1764(18) 0.094(10) Uani 0.33(3) 1 d D U P A 2
H10D H 0.156321 -0.088747 0.195313 0.142 Uiso 0.33(3) 1 calc R U P A 2
H10E H 0.116055 -0.017979 0.192010 0.142 Uiso 0.33(3) 1 calc R U P A 2
H10F H 0.124846 -0.054719 0.140374 0.142 Uiso 0.33(3) 1 calc R U P A 2
S1 S 0.28377(11) -0.10645(14) 0.35970(9) 0.0535(8) Uani 1 1 d . . . . .
C11 C 0.2043(4) -0.0899(5) 0.4128(4) 0.048(3) Uani 1 1 d . . . . .
C12 C 0.2233(4) -0.1306(5) 0.3759(3) 0.048(3) Uani 1 1 d . . . . .
C13 C 0.1930(4) -0.1950(5) 0.3531(3) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.205014 -0.222285 0.327653 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1471(4) -0.2198(5) 0.3663(4) 0.047(3) Uani 1 1 d . . . . .
C15 C 0.1298(4) -0.1810(5) 0.4031(4) 0.053(3) Uani 1 1 d . . . . .
H15 H 0.098198 -0.197346 0.412744 0.063 Uiso 1 1 calc R U . . .
C16 C 0.1588(4) -0.1167(5) 0.4267(3) 0.045(3) Uani 1 1 d . . . . .
C17 C 0.1149(4) -0.2891(6) 0.3388(4) 0.069(3) Uani 1 1 d D U . . .
C18 C 0.1016(8) -0.2792(10) 0.2827(5) 0.094(5) Uani 0.702(12) 1 d D U P B 1
H18A H 0.135200 -0.269331 0.272276 0.141 Uiso 0.702(12) 1 calc R U P B 1
H18B H 0.084199 -0.325421 0.265824 0.141 Uiso 0.702(12) 1 calc R U P B 1
H18C H 0.076427 -0.236410 0.272659 0.141 Uiso 0.702(12) 1 calc R U P B 1
C19 C 0.1534(7) -0.3573(9) 0.3516(8) 0.111(6) Uani 0.702(12) 1 d D U P B 1
H19A H 0.163423 -0.365991 0.388928 0.167 Uiso 0.702(12) 1 calc R U P B 1
H19B H 0.134845 -0.402231 0.333899 0.167 Uiso 0.702(12) 1 calc R U P B 1
H19C H 0.186444 -0.347255 0.340285 0.167 Uiso 0.702(12) 1 calc R U P B 1
C20 C 0.0646(6) -0.3042(9) 0.3557(6) 0.076(5) Uani 0.702(12) 1 d D U P B 1
H20A H 0.074172 -0.310576 0.393157 0.114 Uiso 0.702(12) 1 calc R U P B 1
H20B H 0.039263 -0.261436 0.345873 0.114 Uiso 0.702(12) 1 calc R U P B 1
H20C H 0.047035 -0.350446 0.339038 0.114 Uiso 0.702(12) 1 calc R U P B 1
C18X C 0.0605(10) -0.2596(19) 0.3107(15) 0.090(9) Uani 0.298(12) 1 d D U P B 2
H18D H 0.065137 -0.218786 0.287452 0.136 Uiso 0.298(12) 1 calc R U P B 2
H18E H 0.038892 -0.300550 0.290517 0.136 Uiso 0.298(12) 1 calc R U P B 2
H18F H 0.041534 -0.239951 0.335358 0.136 Uiso 0.298(12) 1 calc R U P B 2
C19X C 0.1408(15) -0.325(2) 0.2980(13) 0.085(8) Uani 0.298(12) 1 d D U P B 2
H19D H 0.144770 -0.286176 0.273201 0.128 Uiso 0.298(12) 1 calc R U P B 2
H19E H 0.176843 -0.345797 0.315185 0.128 Uiso 0.298(12) 1 calc R U P B 2
H19F H 0.117062 -0.365673 0.279904 0.128 Uiso 0.298(12) 1 calc R U P B 2
C20X C 0.1104(19) -0.3508(17) 0.3744(12) 0.092(9) Uani 0.298(12) 1 d D U P B 2
H20D H 0.147067 -0.368788 0.392308 0.139 Uiso 0.298(12) 1 calc R U P B 2
H20E H 0.091876 -0.331985 0.399707 0.139 Uiso 0.298(12) 1 calc R U P B 2
H20F H 0.089234 -0.392584 0.354866 0.139 Uiso 0.298(12) 1 calc R U P B 2
S2 S 0.13557(10) -0.07594(13) 0.47838(9) 0.0484(8) Uani 1 1 d . . . . .
C21 C 0.1405(4) 0.0800(5) 0.4719(3) 0.044(3) Uani 1 1 d . . . . .
C22 C 0.1086(4) 0.0154(5) 0.4563(3) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.0546(4) 0.0196(6) 0.4266(3) 0.048(3) Uani 1 1 d . . . . .
H23 H 0.033635 -0.025248 0.417160 0.058 Uiso 1 1 calc R U . . .
C24 C 0.0319(4) 0.0894(6) 0.4110(3) 0.052(3) Uani 1 1 d . . . . .
C25 C 0.0629(4) 0.1536(5) 0.4222(3) 0.046(3) Uani 1 1 d . . . . .
H25 H 0.047628 0.201309 0.409788 0.055 Uiso 1 1 calc R U . . .
C26 C 0.1171(4) 0.1491(5) 0.4519(3) 0.052(3) Uani 1 1 d . . . . .
C27 C -0.0309(5) 0.0954(7) 0.3860(4) 0.069(3) Uani 1 1 d . . . . .
C28 C -0.0527(5) 0.0346(7) 0.3482(5) 0.098(4) Uani 1 1 d . . . . .
H28A H -0.045089 -0.014796 0.365171 0.147 Uiso 1 1 calc R U . . .
H28B H -0.035068 0.037451 0.319882 0.147 Uiso 1 1 calc R U . . .
H28C H -0.092300 0.041020 0.334572 0.147 Uiso 1 1 calc R U . . .
C29 C -0.0580(4) 0.0826(7) 0.4315(4) 0.087(4) Uani 1 1 d . . . . .
H29A H -0.097587 0.090486 0.419180 0.130 Uiso 1 1 calc R U . . .
H29B H -0.042576 0.118494 0.459322 0.130 Uiso 1 1 calc R U . . .
H29C H -0.050732 0.030702 0.444482 0.130 Uiso 1 1 calc R U . . .
C30 C -0.0483(4) 0.1727(6) 0.3611(4) 0.089(4) Uani 1 1 d . . . . .
H30A H -0.028169 0.183018 0.335262 0.133 Uiso 1 1 calc R U . . .
H30B H -0.040101 0.212188 0.387600 0.133 Uiso 1 1 calc R U . . .
H30C H -0.087648 0.172223 0.344442 0.133 Uiso 1 1 calc R U . . .
S3 S 0.15442(11) 0.23594(13) 0.46605(9) 0.0534(8) Uani 1 1 d . . . . .
C31 C 0.2094(4) 0.2170(5) 0.3919(4) 0.047(3) Uani 1 1 d . . . . .
C32 C 0.1668(4) 0.2541(5) 0.4052(4) 0.051(3) Uani 1 1 d . . . . .
C33 C 0.1321(5) 0.3052(5) 0.3718(4) 0.064(3) Uani 1 1 d . . . . .
H33 H 0.102704 0.328337 0.381886 0.077 Uiso 1 1 calc R U . . .
C34 C 0.1409(5) 0.3218(6) 0.3241(4) 0.066(3) Uani 1 1 d . . . . .
C35 C 0.1851(5) 0.2905(6) 0.3124(4) 0.067(3) Uani 1 1 d . . . . .
H35 H 0.192827 0.304928 0.281026 0.081 Uiso 1 1 calc R U . . .
C36 C 0.2204(4) 0.2375(5) 0.3443(4) 0.051(3) Uani 1 1 d . . . . .
C37 C 0.1008(5) 0.3700(7) 0.2852(4) 0.092(4) Uani 1 1 d D U . . .
C38 C 0.0428(6) 0.3324(9) 0.2749(6) 0.093(5) Uani 0.732(13) 1 d D U P C 1
H38A H 0.044364 0.280697 0.262158 0.139 Uiso 0.732(13) 1 calc R U P C 1
H38B H 0.031391 0.331037 0.307013 0.139 Uiso 0.732(13) 1 calc R U P C 1
H38C H 0.016358 0.362099 0.249089 0.139 Uiso 0.732(13) 1 calc R U P C 1
C39 C 0.0966(8) 0.4463(8) 0.3040(7) 0.106(6) Uani 0.732(13) 1 d D U P C 1
H39A H 0.070302 0.475401 0.277706 0.158 Uiso 0.732(13) 1 calc R U P C 1
H39B H 0.084146 0.444093 0.335535 0.158 Uiso 0.732(13) 1 calc R U P C 1
H39C H 0.132515 0.470922 0.311444 0.158 Uiso 0.732(13) 1 calc R U P C 1
C40 C 0.1123(8) 0.3686(12) 0.2320(6) 0.113(6) Uani 0.732(13) 1 d D U P C 1
H40A H 0.114716 0.316024 0.221194 0.170 Uiso 0.732(13) 1 calc R U P C 1
H40B H 0.082508 0.394378 0.207001 0.170 Uiso 0.732(13) 1 calc R U P C 1
H40C H 0.146903 0.394652 0.233770 0.170 Uiso 0.732(13) 1 calc R U P C 1
C38X C 0.0582(15) 0.407(2) 0.3083(14) 0.097(9) Uani 0.268(13) 1 d D U P C 2
H38D H 0.076235 0.428242 0.342199 0.146 Uiso 0.268(13) 1 calc R U P C 2
H38E H 0.039833 0.448113 0.285486 0.146 Uiso 0.268(13) 1 calc R U P C 2
H38F H 0.031076 0.369475 0.311828 0.146 Uiso 0.268(13) 1 calc R U P C 2
C39X C 0.1383(15) 0.434(2) 0.2792(16) 0.095(9) Uani 0.268(13) 1 d D U P C 2
H39D H 0.153229 0.458723 0.312609 0.143 Uiso 0.268(13) 1 calc R U P C 2
H39E H 0.168358 0.414161 0.266387 0.143 Uiso 0.268(13) 1 calc R U P C 2
H39F H 0.117550 0.471348 0.254584 0.143 Uiso 0.268(13) 1 calc R U P C 2
C40X C 0.079(2) 0.335(2) 0.2327(11) 0.102(10) Uani 0.268(13) 1 d D U P C 2
H40D H 0.053834 0.369985 0.210345 0.154 Uiso 0.268(13) 1 calc R U P C 2
H40E H 0.109933 0.324241 0.217798 0.154 Uiso 0.268(13) 1 calc R U P C 2
H40F H 0.060290 0.287531 0.235954 0.154 Uiso 0.268(13) 1 calc R U P C 2
S4 S 0.27952(11) 0.20223(14) 0.32904(9) 0.0575(8) Uani 1 1 d . . . . .
O5 O 0.1385(2) 0.0583(3) 0.3374(2) 0.0562(19) Uani 1 1 d . . . . .
C41 C 0.1126(5) -0.0116(6) 0.3146(4) 0.077(4) Uani 1 1 d . . . . .
H41A H 0.099615 -0.040690 0.340546 0.092 Uiso 1 1 calc R U . . .
H41B H 0.139517 -0.043161 0.303076 0.092 Uiso 1 1 calc R U . . .
C42 C 0.0665(6) 0.0060(7) 0.2707(5) 0.131(6) Uani 1 1 d . . . . .
H42A H 0.032592 -0.017834 0.274935 0.157 Uiso 1 1 calc R U . . .
H42B H 0.073524 -0.012618 0.238315 0.157 Uiso 1 1 calc R U . . .
C43 C 0.0615(5) 0.0888(7) 0.2698(5) 0.109(5) Uani 1 1 d . . . . .
H43A H 0.057654 0.108148 0.234453 0.131 Uiso 1 1 calc R U . . .
H43B H 0.028786 0.104292 0.280955 0.131 Uiso 1 1 calc R U . . .
C44 C 0.1112(5) 0.1192(6) 0.3051(4) 0.087(4) Uani 1 1 d . . . . .
H44A H 0.135506 0.140733 0.285304 0.105 Uiso 1 1 calc R U . . .
H44B H 0.101583 0.159879 0.326491 0.105 Uiso 1 1 calc R U . . .
O6 O 0.3857(3) 0.1899(3) 0.4402(2) 0.0578(17) Uani 1 1 d D U . . .
C45 C 0.4297(4) 0.1413(5) 0.4363(4) 0.068(3) Uani 1 1 d D U . . .
H45A H 0.416385 0.102677 0.409217 0.082 Uiso 1 1 calc R U . . .
H45B H 0.445118 0.115027 0.469449 0.082 Uiso 1 1 calc R U . . .
C46 C 0.4724(4) 0.1898(6) 0.4229(5) 0.089(3) Uani 1 1 d D U . . .
H46A H 0.487902 0.164840 0.396969 0.107 Uiso 0.559(19) 1 calc R U P D 1
H46B H 0.502389 0.201434 0.453882 0.107 Uiso 0.559(19) 1 calc R U P D 1
H46C H 0.468549 0.189691 0.385327 0.107 Uiso 0.441(19) 1 calc R U P D 2
H46D H 0.509658 0.172491 0.441023 0.107 Uiso 0.441(19) 1 calc R U P D 2
C47 C 0.4407(8) 0.2623(10) 0.4008(9) 0.083(4) Uani 0.559(19) 1 d D U P D 1
H47A H 0.464896 0.307237 0.406517 0.100 Uiso 0.559(19) 1 calc R U P D 1
H47B H 0.422948 0.257075 0.363467 0.100 Uiso 0.559(19) 1 calc R U P D 1
C48 C 0.3996(4) 0.2669(5) 0.4311(4) 0.074(3) Uani 1 1 d D U . . .
H48A H 0.415106 0.293416 0.464127 0.089 Uiso 0.559(19) 1 calc R U P D 1
H48B H 0.366761 0.294812 0.411594 0.089 Uiso 0.559(19) 1 calc R U P D 1
H48C H 0.387495 0.302116 0.454533 0.089 Uiso 0.441(19) 1 calc R U P D 2
H48D H 0.382119 0.281940 0.395042 0.089 Uiso 0.441(19) 1 calc R U P D 2
C47X C 0.4608(7) 0.2679(10) 0.4414(12) 0.086(5) Uani 0.441(19) 1 d D U P D 2
H47C H 0.478722 0.274759 0.478527 0.103 Uiso 0.441(19) 1 calc R U P D 2
H47D H 0.473141 0.308407 0.421562 0.103 Uiso 0.441(19) 1 calc R U P D 2
O7 O 0.0194(10) 0.3723(10) 0.4252(11) 0.369(10) Uani 1 1 d D U . . .
C49 C 0.0501(14) 0.4247(16) 0.4666(11) 0.386(11) Uani 1 1 d D U . . .
H49A H 0.031070 0.430064 0.494157 0.464 Uiso 1 1 calc R U . . .
H49B H 0.087670 0.405859 0.481873 0.464 Uiso 1 1 calc R U . . .
C50 C 0.0512(13) 0.4940(13) 0.4413(14) 0.391(11) Uani 1 1 d D U . . .
H50A H 0.056197 0.536451 0.466195 0.469 Uiso 1 1 calc R U . . .
H50B H 0.081747 0.494797 0.424670 0.469 Uiso 1 1 calc R U . . .
C51 C 0.0038(15) 0.5002(13) 0.4064(14) 0.392(12) Uani 1 1 d D U . . .
H51A H 0.008240 0.530158 0.376621 0.470 Uiso 1 1 calc R U . . .
H51B H -0.023119 0.526270 0.421289 0.470 Uiso 1 1 calc R U . . .
C52 C -0.0148(13) 0.4269(16) 0.3903(13) 0.382(11) Uani 1 1 d D U . . .
H52A H -0.012378 0.418135 0.354570 0.458 Uiso 1 1 calc R U . . .
H52B H -0.053501 0.421137 0.390934 0.458 Uiso 1 1 calc R U . . .
O8 O 0.1978(7) 0.7123(10) 0.5394(7) 0.243(6) Uani 1 1 d D U . . .
C53 C 0.1524(9) 0.7318(12) 0.5623(9) 0.218(7) Uani 1 1 d D U . . .
H53A H 0.159711 0.712068 0.597949 0.262 Uiso 1 1 calc R U . . .
H53B H 0.147642 0.787439 0.563147 0.262 Uiso 1 1 calc R U . . .
C54 C 0.1065(7) 0.6984(12) 0.5312(9) 0.210(6) Uani 1 1 d D U . . .
H54A H 0.080363 0.685266 0.551540 0.252 Uiso 1 1 calc R U . . .
H54B H 0.088213 0.733484 0.503302 0.252 Uiso 1 1 calc R U . . .
C55 C 0.1220(9) 0.6384(12) 0.5122(9) 0.221(7) Uani 1 1 d D U . . .
H55A H 0.104469 0.636504 0.474758 0.265 Uiso 1 1 calc R U . . .
H55B H 0.110126 0.593279 0.528264 0.265 Uiso 1 1 calc R U . . .
C56 C 0.1781(9) 0.6367(12) 0.5205(10) 0.236(7) Uani 1 1 d D U . . .
H56A H 0.188008 0.625235 0.488008 0.283 Uiso 1 1 calc R U . . .
H56B H 0.194472 0.597571 0.546300 0.283 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1 1.810(16) . ?
Li1 O4 1.947(18) . ?
Li1 O6 1.967(18) . ?
Li1 O3 2.193(16) 2_556 ?
Li2 O1 1.813(18) . ?
Li2 O2 1.926(18) . ?
Li2 O3 2.166(17) 2_556 ?
Li3 O2 1.882(8) 2_556 ?
Li3 O2 1.882(8) . ?
Li3 O3 1.966(13) . ?
Li3 O3 1.966(13) 2_556 ?
Li4 O4 2.046(6) 2_556 ?
Li4 O4 2.046(6) . ?
Li4 O3 2.121(14) . ?
Li4 O3 2.121(14) 2_556 ?
Li5 O2 1.930(16) . ?
Li5 O4 1.951(17) . ?
Li5 O5 1.964(17) . ?
O1 C1 1.302(10) . ?
O2 C11 1.326(10) . ?
O3 C21 1.345(9) . ?
O4 C31 1.326(10) . ?
C1 C6 1.396(12) . ?
C1 C2 1.428(12) . ?
C2 C3 1.401(12) . ?
C2 S4 1.777(9) . ?
C3 C4 1.403(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(12) . ?
C4 C7 1.533(13) . ?
C5 C6 1.363(12) . ?
C5 H5 0.9500 . ?
C6 S1 1.772(9) . ?
C7 C8X 1.490(17) . ?
C7 C10 1.494(14) . ?
C7 C8 1.499(14) . ?
C7 C10X 1.514(17) . ?
C7 C9X 1.60(2) . ?
C7 C9 1.610(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
S1 C12 1.752(11) . ?
C11 C16 1.384(12) . ?
C11 C12 1.408(12) . ?
C12 C13 1.418(12) . ?
C13 C14 1.372(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(12) . ?
C14 C17 1.546(13) . ?
C15 C16 1.409(12) . ?
C15 H15 0.9500 . ?
C16 S2 1.796(10) . ?
C17 C18 1.467(13) . ?
C17 C20X 1.474(17) . ?
C17 C18X 1.482(17) . ?
C17 C20 1.485(13) . ?
C17 C19 1.530(16) . ?
C17 C19X 1.55(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18X H18D 0.9800 . ?
C18X H18E 0.9800 . ?
C18X H18F 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
S2 C22 1.791(8) . ?
C21 C22 1.396(11) . ?
C21 C26 1.401(12) . ?
C22 C23 1.393(11) . ?
C23 C24 1.378(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(12) . ?
C24 C27 1.560(13) . ?
C25 C26 1.396(12) . ?
C25 H25 0.9500 . ?
C26 S3 1.790(10) . ?
C27 C28 1.482(14) . ?
C27 C30 1.532(14) . ?
C27 C29 1.568(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S3 C32 1.775(10) . ?
C31 C32 1.386(12) . ?
C31 C36 1.426(12) . ?
C32 C33 1.406(12) . ?
C33 C34 1.390(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.358(14) . ?
C34 C37 1.513(14) . ?
C35 C36 1.417(13) . ?
C35 H35 0.9500 . ?
C36 S4 1.766(11) . ?
C37 C39 1.453(17) . ?
C37 C40X 1.506(18) . ?
C37 C39X 1.52(2) . ?
C37 C38X 1.528(18) . ?
C37 C40 1.534(15) . ?
C37 C38 1.569(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38X H38D 0.9800 . ?
C38X H38E 0.9800 . ?
C38X H38F 0.9800 . ?
C39X H39D 0.9800 . ?
C39X H39E 0.9800 . ?
C39X H39F 0.9800 . ?
C40X H40D 0.9800 . ?
C40X H40E 0.9800 . ?
C40X H40F 0.9800 . ?
O5 C44 1.440(11) . ?
O5 C41 1.457(11) . ?
C41 C42 1.458(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.467(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.465(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O6 C45 1.432(10) . ?
O6 C48 1.442(9) . ?
C45 C46 1.496(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47X 1.519(19) . ?
C46 C47 1.544(18) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
C47 C48 1.482(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C47X 1.502(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C47X H47C 0.9900 . ?
C47X H47D 0.9900 . ?
O7 C52 1.462(17) . ?
O7 C49 1.498(17) . ?
C49 C50 1.402(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.32(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.405(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O8 C56 1.467(16) . ?
O8 C53 1.482(16) . ?
C53 C54 1.373(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.28(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.380(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?

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 O4 104.5(8) . . ?
O1 Li1 O6 112.0(9) . . ?
O4 Li1 O6 141.3(9) . . ?
O1 Li1 O3 92.7(7) . 2_556 ?
O4 Li1 O3 83.4(7) . 2_556 ?
O6 Li1 O3 106.9(7) . 2_556 ?
O1 Li2 O2 107.9(8) . . ?
O1 Li2 O3 93.5(7) . 2_556 ?
O2 Li2 O3 90.4(7) . 2_556 ?
O2 Li3 O2 140.1(11) 2_556 . ?
O2 Li3 O3 98.2(3) 2_556 . ?
O2 Li3 O3 105.4(3) . . ?
O2 Li3 O3 105.4(3) 2_556 2_556 ?
O2 Li3 O3 98.2(3) . 2_556 ?
O3 Li3 O3 106.6(9) . 2_556 ?
O4 Li4 O4 174.3(11) 2_556 . ?
O4 Li4 O3 82.9(4) 2_556 . ?
O4 Li4 O3 101.0(5) . . ?
O4 Li4 O3 101.0(5) 2_556 2_556 ?
O4 Li4 O3 82.9(4) . 2_556 ?
O3 Li4 O3 95.9(8) . 2_556 ?
O2 Li5 O4 119.9(8) . . ?
O2 Li5 O5 116.2(9) . . ?
O4 Li5 O5 122.7(8) . . ?
C1 O1 Li1 126.9(7) . . ?
C1 O1 Li2 119.1(8) . . ?
Li1 O1 Li2 96.8(8) . . ?
C11 O2 Li3 130.2(7) . . ?
C11 O2 Li2 121.4(8) . . ?
Li3 O2 Li2 82.8(5) . . ?
C11 O2 Li5 117.2(7) . . ?
Li3 O2 Li5 100.9(7) . . ?
Li2 O2 Li5 95.3(8) . . ?
C21 O3 Li3 124.8(6) . . ?
C21 O3 Li4 118.2(6) . . ?
Li3 O3 Li4 78.8(6) . . ?
C21 O3 Li2 112.6(7) . 2_556 ?
Li3 O3 Li2 75.0(6) . 2_556 ?
Li4 O3 Li2 129.1(5) . 2_556 ?
C21 O3 Li1 108.8(7) . 2_556 ?
Li3 O3 Li1 125.6(5) . 2_556 ?
Li4 O3 Li1 84.5(5) . 2_556 ?
Li2 O3 Li1 76.9(6) 2_556 2_556 ?
C31 O4 Li1 122.1(7) . . ?
C31 O4 Li5 107.6(7) . . ?
Li1 O4 Li5 98.8(7) . . ?
C31 O4 Li4 125.1(7) . . ?
Li1 O4 Li4 93.2(5) . . ?
Li5 O4 Li4 106.4(7) . . ?
O1 C1 C6 123.4(9) . . ?
O1 C1 C2 120.1(8) . . ?
C6 C1 C2 116.4(8) . . ?
O1 C1 Li2 36.0(5) . . ?
C6 C1 Li2 90.8(7) . . ?
C2 C1 Li2 146.6(8) . . ?
O1 C1 Li5 76.5(6) . . ?
C6 C1 Li5 98.2(7) . . ?
C2 C1 Li5 92.4(7) . . ?
Li2 C1 Li5 63.2(5) . . ?
C3 C2 C1 120.6(9) . . ?
C3 C2 S4 119.0(7) . . ?
C1 C2 S4 120.2(7) . . ?
C2 C3 C4 121.0(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 117.0(9) . . ?
C5 C4 C7 121.4(9) . . ?
C3 C4 C7 121.5(9) . . ?
C6 C5 C4 122.6(9) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 122.0(9) . . ?
C5 C6 S1 119.5(8) . . ?
C1 C6 S1 118.5(7) . . ?
C10 C7 C8 111.0(14) . . ?
C8X C7 C10X 111(2) . . ?
C8X C7 C4 113.2(19) . . ?
C10 C7 C4 116.3(11) . . ?
C8 C7 C4 109.8(12) . . ?
C10X C7 C4 108.0(19) . . ?
C8X C7 C9X 109.4(18) . . ?
C10X C7 C9X 107.2(16) . . ?
C4 C7 C9X 107.9(17) . . ?
C10 C7 C9 106.8(12) . . ?
C8 C7 C9 105.5(12) . . ?
C4 C7 C9 106.6(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8X H8D 109.5 . . ?
C7 C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7 C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7 C9X H9D 109.5 . . ?
C7 C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7 C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7 C10X H10D 109.5 . . ?
C7 C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7 C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C12 S1 C6 103.0(4) . . ?
C12 S1 Li2 89.0(5) . . ?
C6 S1 Li2 86.1(5) . . ?
O2 C11 C16 122.5(10) . . ?
O2 C11 C12 119.0(10) . . ?
C16 C11 C12 118.6(9) . . ?
C11 C12 C13 117.9(10) . . ?
C11 C12 S1 122.2(7) . . ?
C13 C12 S1 119.8(8) . . ?
C14 C13 C12 122.8(9) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C13 118.8(9) . . ?
C15 C14 C17 120.9(10) . . ?
C13 C14 C17 120.3(10) . . ?
C14 C15 C16 120.2(10) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 121.7(9) . . ?
C11 C16 S2 122.5(7) . . ?
C15 C16 S2 115.7(8) . . ?
C20X C17 C18X 112(2) . . ?
C18 C17 C20 110.5(11) . . ?
C18 C17 C19 106.6(12) . . ?
C20 C17 C19 109.7(11) . . ?
C18 C17 C14 110.4(9) . . ?
C20X C17 C14 113.3(16) . . ?
C18X C17 C14 105.6(15) . . ?
C20 C17 C14 112.6(10) . . ?
C19 C17 C14 106.9(10) . . ?
C20X C17 C19X 106.0(18) . . ?
C18X C17 C19X 106.8(16) . . ?
C14 C17 C19X 113.2(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18X H18D 109.5 . . ?
C17 C18X H18E 109.5 . . ?
H18D C18X H18E 109.5 . . ?
C17 C18X H18F 109.5 . . ?
H18D C18X H18F 109.5 . . ?
H18E C18X H18F 109.5 . . ?
C17 C19X H19D 109.5 . . ?
C17 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C17 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C17 C20X H20D 109.5 . . ?
C17 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C17 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C22 S2 C16 106.1(4) . . ?
C22 S2 Li2 88.5(5) . 2_556 ?
C16 S2 Li2 128.5(5) . 2_556 ?
O3 C21 C22 121.9(8) . . ?
O3 C21 C26 121.7(8) . . ?
C22 C21 C26 116.2(8) . . ?
C23 C22 C21 122.2(8) . . ?
C23 C22 S2 118.0(7) . . ?
C21 C22 S2 119.7(7) . . ?
C24 C23 C22 119.3(9) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.4(9) . . ?
C25 C24 C27 120.0(9) . . ?
C23 C24 C27 119.3(10) . . ?
C24 C25 C26 120.0(9) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.6(9) . . ?
C25 C26 S3 117.2(7) . . ?
C21 C26 S3 121.2(8) . . ?
C28 C27 C30 109.4(9) . . ?
C28 C27 C24 113.5(9) . . ?
C30 C27 C24 113.1(9) . . ?
C28 C27 C29 105.7(10) . . ?
C30 C27 C29 109.7(9) . . ?
C24 C27 C29 105.1(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 S3 C26 99.8(4) . . ?
C32 S3 Li4 92.6(4) . . ?
C26 S3 Li4 90.4(5) . . ?
O4 C31 C32 120.6(9) . . ?
O4 C31 C36 121.9(9) . . ?
C32 C31 C36 117.4(9) . . ?
O4 C31 Li5 44.2(5) . . ?
C32 C31 Li5 115.2(8) . . ?
C36 C31 Li5 107.2(7) . . ?
C31 C32 C33 122.4(10) . . ?
C31 C32 S3 119.4(8) . . ?
C33 C32 S3 118.2(9) . . ?
C34 C33 C32 120.1(11) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 117.9(10) . . ?
C35 C34 C37 120.9(11) . . ?
C33 C34 C37 121.1(11) . . ?
C34 C35 C36 123.8(11) . . ?
C34 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C35 C36 C31 118.0(10) . . ?
C35 C36 S4 122.1(9) . . ?
C31 C36 S4 119.8(7) . . ?
C39 C37 C34 112.2(11) . . ?
C40X C37 C34 115.3(19) . . ?
C40X C37 C39X 106.8(18) . . ?
C34 C37 C39X 99.8(17) . . ?
C40X C37 C38X 116(2) . . ?
C34 C37 C38X 112.3(17) . . ?
C39X C37 C38X 104.5(19) . . ?
C39 C37 C40 112.8(12) . . ?
C34 C37 C40 112.3(11) . . ?
C39 C37 C38 107.6(11) . . ?
C34 C37 C38 108.2(10) . . ?
C40 C37 C38 103.1(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38X H38D 109.5 . . ?
C37 C38X H38E 109.5 . . ?
H38D C38X H38E 109.5 . . ?
C37 C38X H38F 109.5 . . ?
H38D C38X H38F 109.5 . . ?
H38E C38X H38F 109.5 . . ?
C37 C39X H39D 109.5 . . ?
C37 C39X H39E 109.5 . . ?
H39D C39X H39E 109.5 . . ?
C37 C39X H39F 109.5 . . ?
H39D C39X H39F 109.5 . . ?
H39E C39X H39F 109.5 . . ?
C37 C40X H40D 109.5 . . ?
C37 C40X H40E 109.5 . . ?
H40D C40X H40E 109.5 . . ?
C37 C40X H40F 109.5 . . ?
H40D C40X H40F 109.5 . . ?
H40E C40X H40F 109.5 . . ?
C36 S4 C2 104.1(4) . . ?
C36 S4 Li1 89.7(5) . . ?
C2 S4 Li1 86.3(4) . . ?
C44 O5 C41 106.6(7) . . ?
C44 O5 Li5 126.8(7) . . ?
C41 O5 Li5 125.9(7) . . ?
O5 C41 C42 109.6(9) . . ?
O5 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
O5 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 C43 106.0(10) . . ?
C41 C42 H42A 110.5 . . ?
C43 C42 H42A 110.5 . . ?
C41 C42 H42B 110.5 . . ?
C43 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
C44 C43 C42 107.3(10) . . ?
C44 C43 H43A 110.3 . . ?
C42 C43 H43A 110.3 . . ?
C44 C43 H43B 110.3 . . ?
C42 C43 H43B 110.3 . . ?
H43A C43 H43B 108.5 . . ?
O5 C44 C43 108.3(9) . . ?
O5 C44 H44A 110.0 . . ?
C43 C44 H44A 110.0 . . ?
O5 C44 H44B 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C45 O6 C48 108.8(8) . . ?
C45 O6 Li1 115.0(7) . . ?
C48 O6 Li1 129.4(7) . . ?
O6 C45 C46 107.5(8) . . ?
O6 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
O6 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C45 C46 C47X 103.2(10) . . ?
C45 C46 C47 103.4(9) . . ?
C45 C46 H46A 111.1 . . ?
C47 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
C47 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
C45 C46 H46C 111.1 . . ?
C47X C46 H46C 111.1 . . ?
C45 C46 H46D 111.1 . . ?
C47X C46 H46D 111.1 . . ?
H46C C46 H46D 109.1 . . ?
C48 C47 C46 101.7(10) . . ?
C48 C47 H47A 111.4 . . ?
C46 C47 H47A 111.4 . . ?
C48 C47 H47B 111.4 . . ?
C46 C47 H47B 111.4 . . ?
H47A C47 H47B 109.3 . . ?
O6 C48 C47 106.3(9) . . ?
O6 C48 C47X 105.5(10) . . ?
O6 C48 H48A 110.5 . . ?
C47 C48 H48A 110.5 . . ?
O6 C48 H48B 110.5 . . ?
C47 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
O6 C48 H48C 110.6 . . ?
C47X C48 H48C 110.6 . . ?
O6 C48 H48D 110.6 . . ?
C47X C48 H48D 110.6 . . ?
H48C C48 H48D 108.8 . . ?
C48 C47X C46 102.0(10) . . ?
C48 C47X H47C 111.4 . . ?
C46 C47X H47C 111.4 . . ?
C48 C47X H47D 111.4 . . ?
C46 C47X H47D 111.4 . . ?
H47C C47X H47D 109.2 . . ?
C52 O7 C49 100.0(18) . . ?
C50 C49 O7 104.6(19) . . ?
C50 C49 H49A 110.8 . . ?
O7 C49 H49A 110.8 . . ?
C50 C49 H49B 110.8 . . ?
O7 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
C51 C50 C49 106.6(19) . . ?
C51 C50 H50A 110.4 . . ?
C49 C50 H50A 110.4 . . ?
C51 C50 H50B 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C50 C51 C52 108.2(17) . . ?
C50 C51 H51A 110.1 . . ?
C52 C51 H51A 110.1 . . ?
C50 C51 H51B 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C51 C52 O7 108.4(17) . . ?
C51 C52 H52A 110.0 . . ?
O7 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
O7 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C56 O8 C53 97.3(16) . . ?
C54 C53 O8 105.7(16) . . ?
C54 C53 H53A 110.6 . . ?
O8 C53 H53A 110.6 . . ?
C54 C53 H53B 110.6 . . ?
O8 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
C55 C54 C53 107.4(14) . . ?
C55 C54 H54A 110.2 . . ?
C53 C54 H54A 110.2 . . ?
C55 C54 H54B 110.2 . . ?
C53 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
C54 C55 C56 111.4(15) . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 O8 106.1(16) . . ?
C55 C56 H56A 110.5 . . ?
O8 C56 H56A 110.5 . . ?
C55 C56 H56B 110.5 . . ?
O8 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?

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
O4 Li1 O1 C1 52.0(12) . . . . ?
O6 Li1 O1 C1 -114.7(10) . . . . ?
O3 Li1 O1 C1 135.9(8) 2_556 . . . ?
O4 Li1 O1 Li2 -82.5(8) . . . . ?
O6 Li1 O1 Li2 110.8(9) . . . . ?
O3 Li1 O1 Li2 1.4(8) 2_556 . . . ?
O2 Li2 O1 C1 -49.0(11) . . . . ?
O3 Li2 O1 C1 -140.7(7) 2_556 . . . ?
O2 Li2 O1 Li1 90.2(9) . . . . ?
O3 Li2 O1 Li1 -1.4(8) 2_556 . . . ?
O2 Li3 O2 C11 29.3(8) 2_556 . . . ?
O3 Li3 O2 C11 -94.8(11) . . . . ?
O3 Li3 O2 C11 155.5(8) 2_556 . . . ?
O2 Li3 O2 Li2 -96.2(5) 2_556 . . . ?
O3 Li3 O2 Li2 139.8(8) . . . . ?
O3 Li3 O2 Li2 30.0(7) 2_556 . . . ?
O2 Li3 O2 Li5 169.8(6) 2_556 . . . ?
O3 Li3 O2 Li5 45.8(9) . . . . ?
O3 Li3 O2 Li5 -64.0(8) 2_556 . . . ?
Li1 O1 C1 C6 -154.2(10) . . . . ?
Li2 O1 C1 C6 -28.3(13) . . . . ?
Li1 O1 C1 C2 21.7(15) . . . . ?
Li2 O1 C1 C2 147.6(9) . . . . ?
Li1 O1 C1 Li2 -125.9(13) . . . . ?
Li1 O1 C1 Li5 -63.2(10) . . . . ?
Li2 O1 C1 Li5 62.7(8) . . . . ?
O1 C1 C2 C3 177.5(9) . . . . ?
C6 C1 C2 C3 -6.3(15) . . . . ?
Li2 C1 C2 C3 -147.6(12) . . . . ?
Li5 C1 C2 C3 -106.7(10) . . . . ?
O1 C1 C2 S4 3.2(13) . . . . ?
C6 C1 C2 S4 179.3(7) . . . . ?
Li2 C1 C2 S4 38.1(18) . . . . ?
Li5 C1 C2 S4 78.9(8) . . . . ?
C1 C2 C3 C4 0.4(17) . . . . ?
S4 C2 C3 C4 174.8(9) . . . . ?
C2 C3 C4 C5 4.8(17) . . . . ?
C2 C3 C4 C7 -175.9(11) . . . . ?
C3 C4 C5 C6 -4.0(18) . . . . ?
C7 C4 C5 C6 176.7(11) . . . . ?
C4 C5 C6 C1 -2.2(17) . . . . ?
C4 C5 C6 S1 -179.2(9) . . . . ?
O1 C1 C6 C5 -176.7(10) . . . . ?
C2 C1 C6 C5 7.3(15) . . . . ?
Li2 C1 C6 C5 167.1(10) . . . . ?
Li5 C1 C6 C5 104.1(10) . . . . ?
O1 C1 C6 S1 0.3(14) . . . . ?
C2 C1 C6 S1 -175.8(7) . . . . ?
Li2 C1 C6 S1 -15.9(8) . . . . ?
Li5 C1 C6 S1 -79.0(8) . . . . ?
C5 C4 C7 C8X 173(2) . . . . ?
C3 C4 C7 C8X -6(3) . . . . ?
C5 C4 C7 C10 13(2) . . . . ?
C3 C4 C7 C10 -166.0(17) . . . . ?
C5 C4 C7 C8 140.4(16) . . . . ?
C3 C4 C7 C8 -38.9(19) . . . . ?
C5 C4 C7 C10X 50(3) . . . . ?
C3 C4 C7 C10X -129(2) . . . . ?
C5 C4 C7 C9X -65(3) . . . . ?
C3 C4 C7 C9X 115(2) . . . . ?
C5 C4 C7 C9 -105.7(16) . . . . ?
C3 C4 C7 C9 75.0(17) . . . . ?
C5 C6 S1 C12 -78.4(9) . . . . ?
C1 C6 S1 C12 104.5(8) . . . . ?
C5 C6 S1 Li2 -166.5(10) . . . . ?
C1 C6 S1 Li2 16.5(9) . . . . ?
Li3 O2 C11 C16 44.9(12) . . . . ?
Li2 O2 C11 C16 153.7(9) . . . . ?
Li5 O2 C11 C16 -90.5(10) . . . . ?
Li3 O2 C11 C12 -137.3(8) . . . . ?
Li2 O2 C11 C12 -28.4(11) . . . . ?
Li5 O2 C11 C12 87.3(10) . . . . ?
O2 C11 C12 C13 -175.1(7) . . . . ?
C16 C11 C12 C13 2.9(12) . . . . ?
O2 C11 C12 S1 7.7(11) . . . . ?
C16 C11 C12 S1 -174.4(6) . . . . ?
C6 S1 C12 C11 -76.7(8) . . . . ?
Li2 S1 C12 C11 9.0(8) . . . . ?
C6 S1 C12 C13 106.1(7) . . . . ?
Li2 S1 C12 C13 -168.2(8) . . . . ?
C11 C12 C13 C14 -1.2(13) . . . . ?
S1 C12 C13 C14 176.1(7) . . . . ?
C12 C13 C14 C15 -0.3(14) . . . . ?
C12 C13 C14 C17 178.2(8) . . . . ?
C13 C14 C15 C16 0.2(13) . . . . ?
C17 C14 C15 C16 -178.3(8) . . . . ?
O2 C11 C16 C15 174.8(7) . . . . ?
C12 C11 C16 C15 -3.0(13) . . . . ?
O2 C11 C16 S2 -9.4(12) . . . . ?
C12 C11 C16 S2 172.8(6) . . . . ?
C14 C15 C16 C11 1.5(13) . . . . ?
C14 C15 C16 S2 -174.6(7) . . . . ?
C15 C14 C17 C18 126.2(13) . . . . ?
C13 C14 C17 C18 -52.2(15) . . . . ?
C15 C14 C17 C20X -60(2) . . . . ?
C13 C14 C17 C20X 122(2) . . . . ?
C15 C14 C17 C18X 63(2) . . . . ?
C13 C14 C17 C18X -115(2) . . . . ?
C15 C14 C17 C20 2.3(14) . . . . ?
C13 C14 C17 C20 -176.2(11) . . . . ?
C15 C14 C17 C19 -118.2(13) . . . . ?
C13 C14 C17 C19 63.3(14) . . . . ?
C15 C14 C17 C19X 179.5(18) . . . . ?
C13 C14 C17 C19X 1(2) . . . . ?
C11 C16 S2 C22 70.3(8) . . . . ?
C15 C16 S2 C22 -113.7(7) . . . . ?
C11 C16 S2 Li2 -31.0(10) . . . 2_556 ?
C15 C16 S2 Li2 145.1(7) . . . 2_556 ?
Li3 O3 C21 C22 53.5(12) . . . . ?
Li4 O3 C21 C22 149.4(8) . . . . ?
Li2 O3 C21 C22 -33.4(11) 2_556 . . . ?
Li1 O3 C21 C22 -116.6(9) 2_556 . . . ?
Li3 O3 C21 C26 -129.9(9) . . . . ?
Li4 O3 C21 C26 -34.0(11) . . . . ?
Li2 O3 C21 C26 143.2(9) 2_556 . . . ?
Li1 O3 C21 C26 60.0(11) 2_556 . . . ?
O3 C21 C22 C23 170.8(8) . . . . ?
C26 C21 C22 C23 -6.0(13) . . . . ?
O3 C21 C22 S2 -4.9(12) . . . . ?
C26 C21 C22 S2 178.3(7) . . . . ?
C16 S2 C22 C23 84.4(8) . . . . ?
Li2 S2 C22 C23 -145.7(8) 2_556 . . . ?
C16 S2 C22 C21 -99.7(8) . . . . ?
Li2 S2 C22 C21 30.2(8) 2_556 . . . ?
C21 C22 C23 C24 1.3(13) . . . . ?
S2 C22 C23 C24 177.1(7) . . . . ?
C22 C23 C24 C25 3.5(14) . . . . ?
C22 C23 C24 C27 -169.5(8) . . . . ?
C23 C24 C25 C26 -3.3(14) . . . . ?
C27 C24 C25 C26 169.6(9) . . . . ?
C24 C25 C26 C21 -1.6(14) . . . . ?
C24 C25 C26 S3 -178.6(7) . . . . ?
O3 C21 C26 C25 -170.7(8) . . . . ?
C22 C21 C26 C25 6.1(14) . . . . ?
O3 C21 C26 S3 6.2(13) . . . . ?
C22 C21 C26 S3 -177.0(7) . . . . ?
C25 C24 C27 C28 143.9(10) . . . . ?
C23 C24 C27 C28 -43.1(14) . . . . ?
C25 C24 C27 C30 18.4(13) . . . . ?
C23 C24 C27 C30 -168.5(9) . . . . ?
C25 C24 C27 C29 -101.1(11) . . . . ?
C23 C24 C27 C29 71.9(11) . . . . ?
C25 C26 S3 C32 -74.7(8) . . . . ?
C21 C26 S3 C32 108.2(8) . . . . ?
C25 C26 S3 Li4 -167.4(7) . . . . ?
C21 C26 S3 Li4 15.6(8) . . . . ?
Li1 O4 C31 C32 -151.4(9) . . . . ?
Li5 O4 C31 C32 95.8(10) . . . . ?
Li4 O4 C31 C32 -29.9(12) . . . . ?
Li1 O4 C31 C36 30.9(12) . . . . ?
Li5 O4 C31 C36 -81.9(10) . . . . ?
Li4 O4 C31 C36 152.4(7) . . . . ?
Li1 O4 C31 Li5 112.8(10) . . . . ?
Li4 O4 C31 Li5 -125.7(10) . . . . ?
O4 C31 C32 C33 -172.2(8) . . . . ?
C36 C31 C32 C33 5.6(13) . . . . ?
Li5 C31 C32 C33 -122.2(9) . . . . ?
O4 C31 C32 S3 6.8(12) . . . . ?
C36 C31 C32 S3 -175.3(6) . . . . ?
Li5 C31 C32 S3 56.9(9) . . . . ?
C26 S3 C32 C31 -80.6(8) . . . . ?
Li4 S3 C32 C31 10.2(8) . . . . ?
C26 S3 C32 C33 98.4(8) . . . . ?
Li4 S3 C32 C33 -170.7(8) . . . . ?
C31 C32 C33 C34 -1.9(15) . . . . ?
S3 C32 C33 C34 179.0(8) . . . . ?
C32 C33 C34 C35 -3.4(15) . . . . ?
C32 C33 C34 C37 173.4(10) . . . . ?
C33 C34 C35 C36 4.9(16) . . . . ?
C37 C34 C35 C36 -171.9(9) . . . . ?
C34 C35 C36 C31 -1.1(15) . . . . ?
C34 C35 C36 S4 -176.5(8) . . . . ?
O4 C31 C36 C35 173.7(8) . . . . ?
C32 C31 C36 C35 -4.1(12) . . . . ?
Li5 C31 C36 C35 127.4(8) . . . . ?
O4 C31 C36 S4 -10.8(12) . . . . ?
C32 C31 C36 S4 171.4(7) . . . . ?
Li5 C31 C36 S4 -57.0(8) . . . . ?
C35 C34 C37 C39 -120.6(14) . . . . ?
C33 C34 C37 C39 62.7(16) . . . . ?
C35 C34 C37 C40X 51(3) . . . . ?
C33 C34 C37 C40X -126(2) . . . . ?
C35 C34 C37 C39X -63(2) . . . . ?
C33 C34 C37 C39X 120(2) . . . . ?
C35 C34 C37 C38X -173(2) . . . . ?
C33 C34 C37 C38X 10(2) . . . . ?
C35 C34 C37 C40 7.7(18) . . . . ?
C33 C34 C37 C40 -169.0(13) . . . . ?
C35 C34 C37 C38 120.8(12) . . . . ?
C33 C34 C37 C38 -55.9(15) . . . . ?
C35 C36 S4 C2 -105.2(8) . . . . ?
C31 C36 S4 C2 79.4(8) . . . . ?
C35 C36 S4 Li1 168.6(8) . . . . ?
C31 C36 S4 Li1 -6.7(8) . . . . ?
C3 C2 S4 C36 82.1(10) . . . . ?
C1 C2 S4 C36 -103.4(9) . . . . ?
C3 C2 S4 Li1 170.9(10) . . . . ?
C1 C2 S4 Li1 -14.6(9) . . . . ?
C44 O5 C41 C42 -4.6(14) . . . . ?
Li5 O5 C41 C42 -175.6(11) . . . . ?
O5 C41 C42 C43 -5.0(16) . . . . ?
C41 C42 C43 C44 12.5(17) . . . . ?
C41 O5 C44 C43 12.4(13) . . . . ?
Li5 O5 C44 C43 -176.6(10) . . . . ?
C42 C43 C44 O5 -15.7(16) . . . . ?
C48 O6 C45 C46 -1.4(11) . . . . ?
Li1 O6 C45 C46 152.4(8) . . . . ?
O6 C45 C46 C47X 22.8(15) . . . . ?
O6 C45 C46 C47 -19.7(14) . . . . ?
C45 C46 C47 C48 32.5(16) . . . . ?
C45 O6 C48 C47 23.2(13) . . . . ?
Li1 O6 C48 C47 -125.7(13) . . . . ?
C45 O6 C48 C47X -21.1(15) . . . . ?
Li1 O6 C48 C47X -169.9(14) . . . . ?
C46 C47 C48 O6 -34.2(16) . . . . ?
O6 C48 C47X C46 34.4(19) . . . . ?
C45 C46 C47X C48 -34.4(19) . . . . ?
C52 O7 C49 C50 -27(4) . . . . ?
O7 C49 C50 C51 36(4) . . . . ?
C49 C50 C51 C52 -30(5) . . . . ?
C50 C51 C52 O7 11(5) . . . . ?
C49 O7 C52 C51 11(5) . . . . ?
C56 O8 C53 C54 -34(2) . . . . ?
O8 C53 C54 C55 30(3) . . . . ?
C53 C54 C55 C56 -12(4) . . . . ?
C54 C55 C56 O8 -11(4) . . . . ?
C53 O8 C56 C55 27(3) . . . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.076


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2038622'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_4                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: Behind beam stop.
;
# Added during the CSD deposition process: Wednesday 03 March 2021 09:21 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H138 Li5 Na O27.78 S8, 7.5(C4 H8 O)'
_chemical_formula_sum            'C134 H198 Li5 Na O35.28 S8'
_chemical_formula_weight         2687.55

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   38.167(3)
_cell_length_b                   20.3517(14)
_cell_length_c                   18.4867(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.9979(5)
_cell_angle_gamma                90
_cell_volume                     14141.7(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    99412
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             5753
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_radiation_monochromator  Graphite
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            98566
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.237
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             32341
_reflns_number_gt                30584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       
; 
Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_cell_refinement       
; 
Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_data_reduction        
; 
Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1273P)²+7.0155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.21(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         32341
_refine_ls_number_parameters     1657
_refine_ls_number_restraints     1376
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.20604(18) 0.6380(4) 0.6050(4) 0.0390(14) Uani 1 1 d . . . . .
Li2 Li 0.2234(2) 0.6885(4) 0.7333(4) 0.0420(15) Uani 1 1 d . . . . .
Li3 Li 0.25152(18) 0.5625(3) 0.7507(4) 0.0354(13) Uani 1 1 d . . . . .
Li4 Li 0.2558(2) 0.6846(4) 0.8723(5) 0.0470(17) Uani 1 1 d . . . . .
Li5 Li 0.2934(3) 0.4410(6) 0.9839(7) 0.072(2) Uani 1 1 d . U . . .
O1 O 0.17807(8) 0.65592(15) 0.67672(16) 0.0377(6) Uani 1 1 d . . . . .
O2 O 0.22578(7) 0.61495(14) 0.81214(15) 0.0342(5) Uani 1 1 d . . . . .
O3 O 0.21705(7) 0.49452(13) 0.70439(14) 0.0331(5) Uani 1 1 d . . . . .
H3 H 0.203936 0.508616 0.658594 0.040 Uiso 1 1 calc R U . . .
O4 O 0.19194(7) 0.54550(14) 0.58705(16) 0.0357(6) Uani 1 1 d . . . . .
C1 C 0.14585(11) 0.67531(19) 0.6697(2) 0.0352(7) Uani 1 1 d . . . . .
C2 C 0.12069(12) 0.6723(2) 0.6029(2) 0.0391(8) Uani 1 1 d . . . . .
C3 C 0.08470(13) 0.6898(3) 0.6001(3) 0.0501(10) Uani 1 1 d . . . . .
H3A H 0.068847 0.685260 0.554728 0.060 Uiso 1 1 calc R U . . .
C4 C 0.07134(14) 0.7132(3) 0.6600(3) 0.0552(12) Uani 1 1 d . . . . .
C5 C 0.09587(14) 0.7200(2) 0.7251(3) 0.0493(10) Uani 1 1 d . . . . .
H5 H 0.087909 0.736517 0.767461 0.059 Uiso 1 1 calc R U . . .
C6 C 0.13173(12) 0.7034(2) 0.7299(2) 0.0401(8) Uani 1 1 d . . . . .
C7 C 0.03185(17) 0.7326(4) 0.6531(4) 0.0759(19) Uani 1 1 d . . . . .
C8 C 0.0084(2) 0.6783(6) 0.6145(7) 0.110(3) Uani 1 1 d . . . . .
H8A H 0.011550 0.638389 0.644551 0.165 Uiso 1 1 calc R U . . .
H8B H 0.015182 0.669420 0.566655 0.165 Uiso 1 1 calc R U . . .
H8C H -0.016527 0.692127 0.607373 0.165 Uiso 1 1 calc R U . . .
C9 C 0.0255(3) 0.7932(6) 0.6020(9) 0.131(4) Uani 1 1 d . . . . .
H9A H -0.000129 0.799771 0.586296 0.196 Uiso 1 1 calc R U . . .
H9B H 0.036719 0.785956 0.558890 0.196 Uiso 1 1 calc R U . . .
H9C H 0.035867 0.832190 0.628586 0.196 Uiso 1 1 calc R U . . .
C10 C 0.0219(3) 0.7483(10) 0.7244(7) 0.162(8) Uani 1 1 d . . . . .
H10A H -0.003333 0.760572 0.717108 0.243 Uiso 1 1 calc R U . . .
H10B H 0.036399 0.784948 0.747089 0.243 Uiso 1 1 calc R U . . .
H10C H 0.025849 0.709720 0.756539 0.243 Uiso 1 1 calc R U . . .
S1 S 0.16062(3) 0.71239(5) 0.81420(6) 0.0405(2) Uani 1 1 d . . . . .
O5 O 0.19393(10) 0.74127(16) 0.80257(18) 0.0459(7) Uani 1 1 d . . . . .
O6 O 0.14109(11) 0.74739(18) 0.8623(2) 0.0546(8) Uani 1 1 d . . . . .
C11 C 0.19859(10) 0.5936(2) 0.8394(2) 0.0331(7) Uani 1 1 d . . . . .
C12 C 0.16796(11) 0.6314(2) 0.8482(2) 0.0361(8) Uani 1 1 d . . . . .
C13 C 0.14192(11) 0.6078(2) 0.8846(2) 0.0396(8) Uani 1 1 d . . . . .
H13 H 0.122753 0.636111 0.890098 0.048 Uiso 1 1 calc R U . . .
C14 C 0.14235(11) 0.5445(2) 0.9137(2) 0.0383(8) Uani 1 1 d . . . . .
C15 C 0.17079(11) 0.5045(2) 0.9032(2) 0.0356(7) Uani 1 1 d . . . . .
H15 H 0.172104 0.460658 0.920980 0.043 Uiso 1 1 calc R U . . .
C16 C 0.19726(10) 0.52834(19) 0.8669(2) 0.0330(7) Uani 1 1 d . . . . .
C17 C 0.11325(12) 0.5221(3) 0.9558(3) 0.0487(10) Uani 1 1 d D U . . .
C18 C 0.1161(2) 0.4525(4) 0.9796(5) 0.053(2) Uani 0.661(12) 1 d D U P A 1
H18A H 0.096590 0.442021 1.005956 0.080 Uiso 0.661(12) 1 calc R U P A 1
H18B H 0.114529 0.423951 0.936441 0.080 Uiso 0.661(12) 1 calc R U P A 1
H18C H 0.138896 0.445403 1.012119 0.080 Uiso 0.661(12) 1 calc R U P A 1
C19 C 0.1153(2) 0.5662(4) 1.0275(4) 0.054(2) Uani 0.661(12) 1 d D U P A 1
H19A H 0.113556 0.612720 1.013462 0.080 Uiso 0.661(12) 1 calc R U P A 1
H19B H 0.095711 0.554769 1.052970 0.080 Uiso 0.661(12) 1 calc R U P A 1
H19C H 0.138061 0.558442 1.060205 0.080 Uiso 0.661(12) 1 calc R U P A 1
C20 C 0.07588(19) 0.5369(5) 0.9110(5) 0.052(2) Uani 0.661(12) 1 d D U P A 1
H20A H 0.074637 0.583062 0.895897 0.079 Uiso 0.661(12) 1 calc R U P A 1
H20B H 0.071566 0.508686 0.867400 0.079 Uiso 0.661(12) 1 calc R U P A 1
H20C H 0.057788 0.528168 0.941512 0.079 Uiso 0.661(12) 1 calc R U P A 1
C18X C 0.1026(4) 0.4488(7) 0.9259(9) 0.057(4) Uani 0.339(12) 1 d D U P A 2
H18D H 0.123945 0.421165 0.932439 0.086 Uiso 0.339(12) 1 calc R U P A 2
H18E H 0.085306 0.430054 0.953604 0.086 Uiso 0.339(12) 1 calc R U P A 2
H18F H 0.092113 0.450811 0.873703 0.086 Uiso 0.339(12) 1 calc R U P A 2
C19X C 0.1312(4) 0.5073(10) 1.0369(7) 0.061(4) Uani 0.339(12) 1 d D U P A 2
H19D H 0.152361 0.480080 1.036932 0.092 Uiso 0.339(12) 1 calc R U P A 2
H19E H 0.138109 0.548776 1.062399 0.092 Uiso 0.339(12) 1 calc R U P A 2
H19F H 0.114336 0.483961 1.062011 0.092 Uiso 0.339(12) 1 calc R U P A 2
C20X C 0.0816(5) 0.5618(11) 0.9458(12) 0.061(5) Uani 0.339(12) 1 d D U P A 2
H20D H 0.064752 0.543481 0.974750 0.091 Uiso 0.339(12) 1 calc R U P A 2
H20E H 0.087828 0.606754 0.962034 0.091 Uiso 0.339(12) 1 calc R U P A 2
H20F H 0.070761 0.562093 0.893689 0.091 Uiso 0.339(12) 1 calc R U P A 2
S2 S 0.23445(2) 0.47612(5) 0.85995(5) 0.03352(19) Uani 1 1 d . . . . .
O7 O 0.24389(9) 0.44077(16) 0.93237(16) 0.0420(6) Uani 1 1 d . . . . .
C21 C 0.20805(9) 0.43455(19) 0.7221(2) 0.0301(7) Uani 1 1 d . . . . .
C22 C 0.21265(10) 0.41632(19) 0.7965(2) 0.0316(7) Uani 1 1 d . . . . .
C23 C 0.20263(10) 0.35545(19) 0.8210(2) 0.0332(7) Uani 1 1 d . . . . .
H23 H 0.206554 0.345706 0.872035 0.040 Uiso 1 1 calc R U . . .
C24 C 0.18689(11) 0.30920(19) 0.7703(2) 0.0339(7) Uani 1 1 d . . . . .
C25 C 0.18339(10) 0.32425(19) 0.6959(2) 0.0333(7) Uani 1 1 d . . . . .
H25 H 0.173840 0.292131 0.660593 0.040 Uiso 1 1 calc R U . . .
C26 C 0.19356(9) 0.38539(18) 0.67155(19) 0.0296(7) Uani 1 1 d . . . . .
C27 C 0.17402(14) 0.2415(2) 0.7925(2) 0.0427(9) Uani 1 1 d . . . . .
C28 C 0.17482(15) 0.2373(2) 0.8758(3) 0.0493(10) Uani 1 1 d . . . . .
H28A H 0.165872 0.194345 0.888029 0.074 Uiso 1 1 calc R U . . .
H28B H 0.159775 0.272036 0.890829 0.074 Uiso 1 1 calc R U . . .
H28C H 0.199309 0.243002 0.901660 0.074 Uiso 1 1 calc R U . . .
C29 C 0.1967(2) 0.1869(2) 0.7689(4) 0.0629(15) Uani 1 1 d . . . . .
H29A H 0.221188 0.191206 0.795259 0.094 Uiso 1 1 calc R U . . .
H29B H 0.196493 0.190015 0.715901 0.094 Uiso 1 1 calc R U . . .
H29C H 0.187073 0.144225 0.780244 0.094 Uiso 1 1 calc R U . . .
C30 C 0.13520(16) 0.2312(3) 0.7545(3) 0.0555(12) Uani 1 1 d . . . . .
H30A H 0.126668 0.188715 0.769381 0.083 Uiso 1 1 calc R U . . .
H30B H 0.133904 0.231889 0.701135 0.083 Uiso 1 1 calc R U . . .
H30C H 0.120329 0.266454 0.768960 0.083 Uiso 1 1 calc R U . . .
S3 S 0.19104(2) 0.39474(5) 0.57533(5) 0.03209(18) Uani 1 1 d . . . . .
O8 O 0.22405(8) 0.42236(16) 0.56242(17) 0.0403(6) Uani 1 1 d . . . . .
O9 O 0.17919(9) 0.33249(16) 0.54234(18) 0.0442(7) Uani 1 1 d . . . . .
C31 C 0.16175(11) 0.5206(2) 0.5532(2) 0.0338(7) Uani 1 1 d . . . . .
C32 C 0.15594(10) 0.4515(2) 0.5453(2) 0.0322(7) Uani 1 1 d . . . . .
C33 C 0.12390(10) 0.4248(2) 0.5118(2) 0.0344(7) Uani 1 1 d . . . . .
H33 H 0.121432 0.378409 0.509135 0.041 Uiso 1 1 calc R U . . .
C34 C 0.09479(11) 0.4646(2) 0.4816(2) 0.0374(8) Uani 1 1 d . . . . .
C35 C 0.10012(11) 0.5319(2) 0.4860(2) 0.0370(8) Uani 1 1 d . . . . .
H35 H 0.081308 0.560326 0.464999 0.044 Uiso 1 1 calc R U . . .
C36 C 0.13261(10) 0.5596(2) 0.5206(2) 0.0344(7) Uani 1 1 d . . . . .
C37 C 0.05991(11) 0.4329(2) 0.4433(3) 0.0432(9) Uani 1 1 d . . . . .
C38 C 0.04769(12) 0.3813(3) 0.4941(3) 0.0516(11) Uani 1 1 d . . . . .
H38A H 0.064162 0.343936 0.499271 0.077 Uiso 1 1 calc R U . . .
H38B H 0.023730 0.366085 0.472892 0.077 Uiso 1 1 calc R U . . .
H38C H 0.047375 0.400756 0.542407 0.077 Uiso 1 1 calc R U . . .
C39 C 0.06604(13) 0.3993(3) 0.3720(3) 0.0503(11) Uani 1 1 d . . . . .
H39A H 0.075010 0.431591 0.340351 0.075 Uiso 1 1 calc R U . . .
H39B H 0.043527 0.381012 0.346264 0.075 Uiso 1 1 calc R U . . .
H39C H 0.083471 0.363856 0.383849 0.075 Uiso 1 1 calc R U . . .
C40 C 0.03072(12) 0.4846(3) 0.4232(3) 0.0537(12) Uani 1 1 d . . . . .
H40A H 0.025574 0.505267 0.468067 0.081 Uiso 1 1 calc R U . . .
H40B H 0.009138 0.463548 0.396848 0.081 Uiso 1 1 calc R U . . .
H40C H 0.038768 0.518177 0.391727 0.081 Uiso 1 1 calc R U . . .
S4 S 0.13377(3) 0.64669(5) 0.52028(6) 0.0381(2) Uani 1 1 d . . . . .
O10 O 0.17042(9) 0.66731(16) 0.51963(16) 0.0419(6) Uani 1 1 d . . . . .
O11 O 0.10664(12) 0.6688(2) 0.4614(2) 0.0615(9) Uani 1 1 d . . . . .
O12 O 0.25215(7) 0.61953(13) 0.66784(14) 0.0310(5) Uani 1 1 d . . . . .
O13 O 0.26751(8) 0.72624(15) 0.78352(16) 0.0402(6) Uani 1 1 d . . . . .
O14 O 0.30277(8) 0.64168(15) 0.89642(16) 0.0373(6) Uani 1 1 d D . . . .
H14 H 0.3064(15) 0.615(2) 0.864(3) 0.045 Uiso 1 1 d D U . . .
O15 O 0.30217(7) 0.55590(14) 0.80399(15) 0.0341(5) Uani 1 1 d . . . . .
C41 C 0.28045(10) 0.63345(18) 0.64033(19) 0.0298(7) Uani 1 1 d . . . . .
C42 C 0.30639(10) 0.58511(18) 0.6323(2) 0.0314(7) Uani 1 1 d . . . . .
C43 C 0.33625(10) 0.59691(19) 0.6002(2) 0.0332(7) Uani 1 1 d . . . . .
H43 H 0.352657 0.562214 0.597798 0.040 Uiso 1 1 calc R U . . .
C44 C 0.34268(10) 0.65800(19) 0.5717(2) 0.0329(7) Uani 1 1 d . . . . .
C45 C 0.31803(10) 0.70759(18) 0.57903(19) 0.0318(7) Uani 1 1 d . . . . .
H45 H 0.321549 0.750204 0.560569 0.038 Uiso 1 1 calc R U . . .
C46 C 0.28832(10) 0.69639(18) 0.61279(19) 0.0304(7) Uani 1 1 d . . . . .
C47 C 0.37406(11) 0.6707(2) 0.5317(2) 0.0389(8) Uani 1 1 d . . . . .
C48 C 0.39378(14) 0.7337(3) 0.5627(3) 0.0506(10) Uani 1 1 d . . . . .
H48A H 0.401158 0.729282 0.615965 0.076 Uiso 1 1 calc R U . . .
H48B H 0.377867 0.771547 0.552062 0.076 Uiso 1 1 calc R U . . .
H48C H 0.414813 0.740114 0.539738 0.076 Uiso 1 1 calc R U . . .
C49 C 0.35944(15) 0.6818(3) 0.4503(3) 0.0548(12) Uani 1 1 d . . . . .
H49A H 0.378393 0.698853 0.425854 0.082 Uiso 1 1 calc R U . . .
H49B H 0.339887 0.713632 0.445214 0.082 Uiso 1 1 calc R U . . .
H49C H 0.350658 0.640126 0.427491 0.082 Uiso 1 1 calc R U . . .
C50 C 0.40065(13) 0.6143(3) 0.5405(3) 0.0510(11) Uani 1 1 d . . . . .
H50A H 0.388647 0.573868 0.520921 0.076 Uiso 1 1 calc R U . . .
H50B H 0.410473 0.608290 0.592685 0.076 Uiso 1 1 calc R U . . .
H50C H 0.419949 0.624434 0.513578 0.076 Uiso 1 1 calc R U . . .
S5 S 0.26210(3) 0.76584(4) 0.62435(5) 0.03203(18) Uani 1 1 d . . . . .
O16 O 0.22774(8) 0.74422(15) 0.63662(16) 0.0390(6) Uani 1 1 d . . . . .
O17 O 0.26225(8) 0.80917(14) 0.56212(16) 0.0385(6) Uani 1 1 d . . . . .
C51 C 0.28470(10) 0.77825(19) 0.7739(2) 0.0321(7) Uani 1 1 d . . . . .
C52 C 0.28492(10) 0.80643(18) 0.7026(2) 0.0322(7) Uani 1 1 d . . . . .
C53 C 0.30373(10) 0.86358(19) 0.6919(2) 0.0328(7) Uani 1 1 d . . . . .
H53 H 0.303285 0.879100 0.643276 0.039 Uiso 1 1 calc R U . . .
C54 C 0.32294(10) 0.89813(19) 0.7499(2) 0.0353(7) Uani 1 1 d . . . . .
C55 C 0.32284(11) 0.8726(2) 0.8206(2) 0.0376(8) Uani 1 1 d . . . . .
H55 H 0.335380 0.895592 0.861805 0.045 Uiso 1 1 calc R U . . .
C56 C 0.30516(10) 0.81533(19) 0.8322(2) 0.0322(7) Uani 1 1 d . . . . .
C57 C 0.34255(13) 0.9627(2) 0.7406(3) 0.0466(10) Uani 1 1 d . . . . .
C58 C 0.34258(14) 0.9771(3) 0.6588(3) 0.0549(12) Uani 1 1 d . . . . .
H58A H 0.318007 0.979174 0.632420 0.082 Uiso 1 1 calc R U . . .
H58B H 0.355329 0.942015 0.637938 0.082 Uiso 1 1 calc R U . . .
H58C H 0.354411 1.019202 0.654032 0.082 Uiso 1 1 calc R U . . .
C59 C 0.38137(14) 0.9568(3) 0.7804(3) 0.0561(12) Uani 1 1 d . . . . .
H59A H 0.394233 0.997325 0.773465 0.084 Uiso 1 1 calc R U . . .
H59B H 0.392810 0.919598 0.760174 0.084 Uiso 1 1 calc R U . . .
H59C H 0.381756 0.949647 0.832986 0.084 Uiso 1 1 calc R U . . .
C60 C 0.32428(16) 1.0199(2) 0.7738(4) 0.0613(14) Uani 1 1 d . . . . .
H60A H 0.300467 1.026759 0.745075 0.092 Uiso 1 1 calc R U . . .
H60B H 0.338420 1.059969 0.772913 0.092 Uiso 1 1 calc R U . . .
H60C H 0.322306 1.009332 0.824695 0.092 Uiso 1 1 calc R U . . .
S6 S 0.29858(2) 0.50193(4) 0.65725(5) 0.03099(18) Uani 1 1 d . . . . .
O18 O 0.30849(8) 0.45984(14) 0.59653(16) 0.0377(6) Uani 1 1 d . . . . .
C61 C 0.33346(10) 0.66282(19) 0.92997(19) 0.0329(7) Uani 1 1 d . . . . .
C62 C 0.34026(10) 0.73098(19) 0.9454(2) 0.0339(7) Uani 1 1 d . . . . .
C63 C 0.37325(12) 0.7531(2) 0.9813(2) 0.0391(8) Uani 1 1 d . . . . .
H63 H 0.376601 0.798875 0.989723 0.047 Uiso 1 1 calc R U . . .
C64 C 0.40169(11) 0.7105(2) 1.0055(2) 0.0400(8) Uani 1 1 d . . . . .
C65 C 0.39581(11) 0.6445(2) 0.9920(2) 0.0403(8) Uani 1 1 d . . . . .
H65 H 0.414515 0.614145 1.007659 0.048 Uiso 1 1 calc R U . . .
C66 C 0.36280(11) 0.6210(2) 0.9558(2) 0.0365(8) Uani 1 1 d . . . . .
C67 C 0.43707(13) 0.7388(3) 1.0464(3) 0.0507(11) Uani 1 1 d . . . . .
C68 C 0.45055(15) 0.7929(3) 0.9995(3) 0.0591(13) Uani 1 1 d . . . . .
H68A H 0.472503 0.812020 1.026662 0.089 Uiso 1 1 calc R U . . .
H68B H 0.432413 0.827241 0.988440 0.089 Uiso 1 1 calc R U . . .
H68C H 0.455277 0.773730 0.953478 0.089 Uiso 1 1 calc R U . . .
C69 C 0.43081(15) 0.7687(3) 1.1194(3) 0.0584(13) Uani 1 1 d . . . . .
H69A H 0.421337 0.734924 1.148543 0.088 Uiso 1 1 calc R U . . .
H69B H 0.413737 0.804912 1.109509 0.088 Uiso 1 1 calc R U . . .
H69C H 0.453375 0.785298 1.146789 0.088 Uiso 1 1 calc R U . . .
C70 C 0.46560(13) 0.6857(3) 1.0640(3) 0.0598(13) Uani 1 1 d . . . . .
H70A H 0.457924 0.653048 1.096977 0.090 Uiso 1 1 calc R U . . .
H70B H 0.487955 0.705818 1.087974 0.090 Uiso 1 1 calc R U . . .
H70C H 0.469203 0.664223 1.018457 0.090 Uiso 1 1 calc R U . . .
S7 S 0.35820(3) 0.53403(5) 0.94948(5) 0.0389(2) Uani 1 1 d . . . . .
O19 O 0.32296(11) 0.51658(19) 0.9636(2) 0.0543(8) Uani 1 1 d . . . . .
O20 O 0.38888(16) 0.5061(3) 0.9955(3) 0.063(2) Uani 0.780(18) 1 d . . . . .
C71 C 0.33136(10) 0.52270(18) 0.7990(2) 0.0326(7) Uani 1 1 d . . . . .
C72 C 0.36069(11) 0.5129(2) 0.8573(2) 0.0378(8) Uani 1 1 d . . . . .
C73 C 0.39145(13) 0.4806(2) 0.8459(3) 0.0472(10) Uani 1 1 d . . . . .
H73 H 0.410568 0.475830 0.885942 0.057 Uiso 1 1 calc R U . . .
C74 C 0.39515(13) 0.4548(3) 0.7772(3) 0.0468(10) Uani 1 1 d . . . . .
C75 C 0.36614(12) 0.4615(2) 0.7210(2) 0.0405(8) Uani 1 1 d . . . . .
H75 H 0.367242 0.443286 0.674142 0.049 Uiso 1 1 calc R U . . .
C76 C 0.33553(11) 0.49425(19) 0.7316(2) 0.0344(7) Uani 1 1 d . . . . .
C77 C 0.43010(15) 0.4224(3) 0.7655(3) 0.0654(15) Uani 1 1 d D U . . .
C78 C 0.4600(2) 0.4762(6) 0.7773(7) 0.086(3) Uani 0.759(14) 1 d D U P B 1
H78A H 0.453737 0.511595 0.741435 0.129 Uiso 0.759(14) 1 calc R U P B 1
H78B H 0.462267 0.494115 0.827093 0.129 Uiso 0.759(14) 1 calc R U P B 1
H78C H 0.482652 0.456484 0.770683 0.129 Uiso 0.759(14) 1 calc R U P B 1
C79 C 0.4405(3) 0.3689(5) 0.8214(5) 0.074(3) Uani 0.759(14) 1 d D U P B 1
H79A H 0.441448 0.386771 0.870884 0.111 Uiso 0.759(14) 1 calc R U P B 1
H79B H 0.422917 0.333379 0.813061 0.111 Uiso 0.759(14) 1 calc R U P B 1
H79C H 0.463965 0.351588 0.816525 0.111 Uiso 0.759(14) 1 calc R U P B 1
C80 C 0.4282(2) 0.3978(6) 0.6873(5) 0.079(3) Uani 0.759(14) 1 d D U P B 1
H80A H 0.421331 0.434010 0.652884 0.118 Uiso 0.759(14) 1 calc R U P B 1
H80B H 0.451485 0.380795 0.681090 0.118 Uiso 0.759(14) 1 calc R U P B 1
H80C H 0.410437 0.362586 0.677626 0.118 Uiso 0.759(14) 1 calc R U P B 1
C78X C 0.4467(5) 0.4605(13) 0.7111(15) 0.073(7) Uani 0.241(14) 1 d D U P B 2
H78D H 0.428810 0.468869 0.667222 0.109 Uiso 0.241(14) 1 calc R U P B 2
H78E H 0.455651 0.502422 0.732979 0.109 Uiso 0.241(14) 1 calc R U P B 2
H78F H 0.466382 0.435204 0.697560 0.109 Uiso 0.241(14) 1 calc R U P B 2
C79X C 0.4536(10) 0.405(3) 0.8361(16) 0.127(14) Uani 0.241(14) 1 d D U P B 2
H79D H 0.439877 0.380435 0.867164 0.191 Uiso 0.241(14) 1 calc R U P B 2
H79E H 0.473478 0.378341 0.826094 0.191 Uiso 0.241(14) 1 calc R U P B 2
H79F H 0.462746 0.445559 0.861513 0.191 Uiso 0.241(14) 1 calc R U P B 2
C80X C 0.4190(7) 0.3546(11) 0.726(2) 0.083(8) Uani 0.241(14) 1 d D U P B 2
H80D H 0.403474 0.362882 0.678635 0.125 Uiso 0.241(14) 1 calc R U P B 2
H80E H 0.440429 0.331308 0.717177 0.125 Uiso 0.241(14) 1 calc R U P B 2
H80F H 0.406395 0.327628 0.756833 0.125 Uiso 0.241(14) 1 calc R U P B 2
S8 S 0.30638(3) 0.79167(5) 0.92485(5) 0.0389(2) Uani 1 1 d . . . . .
O21 O 0.27312(10) 0.7638(2) 0.93426(18) 0.0512(8) Uani 1 1 d . . . . .
O22 O 0.31900(13) 0.8487(2) 0.9699(2) 0.0623(10) Uani 1 1 d . . . . .
O23 O 0.23638(12) 0.6595(3) 0.9696(2) 0.0697(11) Uani 1 1 d . . . . .
C81 C 0.2185(2) 0.7011(5) 1.0136(4) 0.080(2) Uani 1 1 d . . . . .
H81A H 0.197330 0.721410 0.983317 0.096 Uiso 1 1 calc R U . . .
H81B H 0.234566 0.736450 1.036237 0.096 Uiso 1 1 calc R U . . .
C82 C 0.2073(3) 0.6562(6) 1.0739(6) 0.108(3) Uani 1 1 d . . . . .
H82A H 0.213150 0.677316 1.122731 0.129 Uiso 1 1 calc R U . . .
H82B H 0.181396 0.647364 1.063129 0.129 Uiso 1 1 calc R U . . .
C83 C 0.2286(2) 0.5921(5) 1.0718(5) 0.092(3) Uani 1 1 d . . . . .
H83A H 0.241815 0.580832 1.121137 0.111 Uiso 1 1 calc R U . . .
H83B H 0.212747 0.555090 1.053103 0.111 Uiso 1 1 calc R U . . .
C84 C 0.25362(18) 0.6087(3) 1.0195(3) 0.0665(15) Uani 1 1 d . . . . .
H84A H 0.276517 0.625160 1.047095 0.080 Uiso 1 1 calc R U . . .
H84B H 0.258366 0.569240 0.991527 0.080 Uiso 1 1 calc R U . . .
O24 O 0.31759(18) 0.3646(3) 0.9604(4) 0.0965(17) Uani 1 1 d D U . . .
C85 C 0.3547(3) 0.3505(5) 0.9998(7) 0.128(4) Uani 1 1 d D U . . .
H85A H 0.354631 0.337088 1.051227 0.153 Uiso 1 1 calc R U . . .
H85B H 0.370183 0.389535 0.999640 0.153 Uiso 1 1 calc R U . . .
C86 C 0.3672(4) 0.2944(9) 0.9559(8) 0.167(6) Uani 1 1 d D U . . .
H86A H 0.393383 0.294617 0.959709 0.201 Uiso 1 1 calc R U . . .
H86B H 0.359556 0.251272 0.972443 0.201 Uiso 1 1 calc R U . . .
C87 C 0.3493(3) 0.3096(9) 0.8808(8) 0.140(4) Uani 1 1 d D U . . .
H87A H 0.364793 0.337250 0.855636 0.168 Uiso 1 1 calc R U . . .
H87B H 0.343818 0.268549 0.852339 0.168 Uiso 1 1 calc R U . . .
C88 C 0.3166(3) 0.3445(5) 0.8865(5) 0.095(2) Uani 1 1 d D U . . .
H88A H 0.314111 0.383444 0.853876 0.114 Uiso 1 1 calc R U . . .
H88B H 0.295844 0.315466 0.870861 0.114 Uiso 1 1 calc R U . . .
O25 O 0.2938(2) 0.4427(5) 1.0826(4) 0.078(3) Uani 0.730(16) 1 d D U P C 1
C89 C 0.2727(3) 0.3920(9) 1.1120(5) 0.100(5) Uani 0.730(16) 1 d D U P C 1
H89A H 0.247145 0.396599 1.091148 0.120 Uiso 0.730(16) 1 calc R U P C 1
H89B H 0.280723 0.347486 1.100659 0.120 Uiso 0.730(16) 1 calc R U P C 1
C90 C 0.2790(2) 0.4034(6) 1.1916(4) 0.097(3) Uani 1 1 d D U . . .
H90A H 0.275458 0.362767 1.218825 0.116 Uiso 0.730(16) 1 calc R U P C 1
H90B H 0.263274 0.438338 1.205025 0.116 Uiso 0.730(16) 1 calc R U P C 1
H90C H 0.277438 0.355638 1.181508 0.116 Uiso 0.270(16) 1 calc R U P C 2
H90D H 0.267958 0.412424 1.235203 0.116 Uiso 0.270(16) 1 calc R U P C 2
C91 C 0.3170(2) 0.4244(5) 1.2060(4) 0.089(2) Uani 1 1 d D U . . .
H91A H 0.333130 0.386065 1.207990 0.107 Uiso 1 1 calc R U . . .
H91B H 0.322693 0.449030 1.252755 0.107 Uiso 1 1 calc R U . . .
C92 C 0.3200(3) 0.4681(6) 1.1410(4) 0.105(3) Uani 1 1 d D U . . .
H92A H 0.314890 0.514410 1.151703 0.126 Uiso 0.730(16) 1 calc R U P C 1
H92B H 0.344117 0.465338 1.128326 0.126 Uiso 0.730(16) 1 calc R U P C 1
H92C H 0.332269 0.509395 1.158699 0.126 Uiso 0.270(16) 1 calc R U P C 2
H92D H 0.334418 0.445644 1.108782 0.126 Uiso 0.270(16) 1 calc R U P C 2
O25X O 0.2840(5) 0.4836(16) 1.0981(13) 0.105(5) Uani 0.270(16) 1 d D U P C 2
C89X C 0.2603(6) 0.4398(17) 1.1282(15) 0.089(6) Uani 0.270(16) 1 d D U P C 2
H89C H 0.249633 0.408400 1.089741 0.107 Uiso 0.270(16) 1 calc R U P C 2
H89D H 0.240830 0.465713 1.143168 0.107 Uiso 0.270(16) 1 calc R U P C 2
Na1 Na 0.27373(4) 0.38786(8) 0.51211(9) 0.0356(3) Uani 1 1 d . . . . .
O26 O 0.28754(16) 0.3051(2) 0.6029(3) 0.0794(13) Uani 1 1 d D U . . .
C93 C 0.2938(3) 0.3192(4) 0.6808(4) 0.086(2) Uani 1 1 d D U . . .
H93A H 0.279215 0.357088 0.691105 0.103 Uiso 1 1 calc R U . . .
H93B H 0.319203 0.330057 0.697799 0.103 Uiso 1 1 calc R U . . .
C94 C 0.2840(4) 0.2600(5) 0.7189(6) 0.122(4) Uani 1 1 d D U . . .
H94A H 0.260187 0.264875 0.732488 0.147 Uiso 1 1 calc R U . . .
H94B H 0.301644 0.251046 0.763834 0.147 Uiso 1 1 calc R U . . .
C95 C 0.2842(5) 0.2069(5) 0.6634(6) 0.150(6) Uani 1 1 d D U . . .
H95A H 0.308414 0.188891 0.665161 0.180 Uiso 1 1 calc R U . . .
H95B H 0.267880 0.170757 0.671181 0.180 Uiso 1 1 calc R U . . .
C96 C 0.2718(3) 0.2408(3) 0.5938(4) 0.099(3) Uani 1 1 d D U . . .
H96A H 0.279595 0.217233 0.552535 0.118 Uiso 1 1 calc R U . . .
H96B H 0.245468 0.243885 0.584010 0.118 Uiso 1 1 calc R U . . .
O27 O 0.32816(11) 0.3749(3) 0.4645(3) 0.0723(12) Uani 1 1 d D U . . .
C97 C 0.33902(19) 0.3362(3) 0.4082(5) 0.0752(17) Uani 1 1 d D U . . .
H97A H 0.323543 0.345157 0.360486 0.090 Uiso 1 1 calc R U . . .
H97B H 0.337436 0.288906 0.419569 0.090 Uiso 1 1 calc R U . . .
C98 C 0.3767(2) 0.3547(4) 0.4050(6) 0.095(2) Uani 1 1 d D U . . .
H98A H 0.388352 0.323297 0.375857 0.114 Uiso 0.666(15) 1 calc R U P D 1
H98B H 0.378906 0.400038 0.387018 0.114 Uiso 0.666(15) 1 calc R U P D 1
H98C H 0.378283 0.378190 0.358808 0.114 Uiso 0.334(15) 1 calc R U P D 2
H98D H 0.392145 0.315346 0.408806 0.114 Uiso 0.334(15) 1 calc R U P D 2
C99 C 0.3894(3) 0.3481(7) 0.4857(7) 0.086(3) Uani 0.666(15) 1 d D U P D 1
H99A H 0.395700 0.301899 0.498668 0.104 Uiso 0.666(15) 1 calc R U P D 1
H99B H 0.410592 0.375985 0.501457 0.104 Uiso 0.666(15) 1 calc R U P D 1
C100 C 0.3593(3) 0.3700(10) 0.5214(7) 0.106(5) Uani 0.666(15) 1 d D U P D 1
H10X H 0.355187 0.337940 0.559237 0.128 Uiso 0.666(15) 1 calc R U P D 1
H10Y H 0.364782 0.413249 0.545270 0.128 Uiso 0.666(15) 1 calc R U P D 1
C99X C 0.3869(5) 0.3998(16) 0.4719(16) 0.109(8) Uani 0.334(15) 1 d D U P D 2
H99C H 0.393594 0.374491 0.517974 0.131 Uiso 0.334(15) 1 calc R U P D 2
H99D H 0.406505 0.430113 0.465815 0.131 Uiso 0.334(15) 1 calc R U P D 2
C10X C 0.3527(4) 0.4348(8) 0.4690(12) 0.066(5) Uani 0.334(15) 1 d D U P D 2
H10N H 0.347048 0.463138 0.425003 0.080 Uiso 0.334(15) 1 calc R U P D 2
H10O H 0.352208 0.461152 0.513782 0.080 Uiso 0.334(15) 1 calc R U P D 2
O28 O 0.25193(10) 0.47206(16) 0.42457(19) 0.0499(7) Uani 1 1 d D . . . .
C101 C 0.24856(16) 0.5375(2) 0.4515(3) 0.0546(12) Uani 1 1 d D . . . .
H10D H 0.250179 0.537377 0.505546 0.066 Uiso 1 1 calc R U . . .
H10E H 0.225487 0.557078 0.428932 0.066 Uiso 1 1 calc R U . . .
C102 C 0.2789(2) 0.5754(3) 0.4300(4) 0.0731(17) Uani 1 1 d D . . . .
H10F H 0.301223 0.568182 0.465304 0.088 Uiso 1 1 calc R U . . .
H10G H 0.273669 0.623015 0.426328 0.088 Uiso 1 1 calc R U . . .
C103 C 0.2810(2) 0.5461(4) 0.3557(4) 0.085(2) Uani 1 1 d D . . . .
H10H H 0.305704 0.547256 0.346159 0.103 Uiso 1 1 calc R U . . .
H10I H 0.265460 0.570408 0.316165 0.103 Uiso 1 1 calc R U . . .
C104 C 0.26830(18) 0.4757(3) 0.3599(3) 0.0604(13) Uani 1 1 d D . . . .
H10J H 0.250861 0.464479 0.315424 0.072 Uiso 1 1 calc R U . . .
H10K H 0.288591 0.444847 0.363881 0.072 Uiso 1 1 calc R U . . .
O29 O 0.05631(12) 0.4461(3) 0.6716(3) 0.0774(13) Uani 1 1 d D . . . .
C105 C 0.0687(3) 0.5140(4) 0.6769(5) 0.092(3) Uani 1 1 d D . . . .
H10P H 0.056579 0.540280 0.710300 0.111 Uiso 1 1 calc R U . . .
H10Q H 0.065665 0.535518 0.628206 0.111 Uiso 1 1 calc R U . . .
C106 C 0.1108(2) 0.5021(5) 0.7113(4) 0.089(3) Uani 1 1 d D . . . .
H10R H 0.125450 0.502351 0.672125 0.106 Uiso 1 1 calc R U . . .
H10S H 0.119652 0.536497 0.747784 0.106 Uiso 1 1 calc R U . . .
C107 C 0.1115(2) 0.4389(4) 0.7455(6) 0.092(2) Uani 1 1 d D . . . .
H10T H 0.135029 0.417623 0.747936 0.111 Uiso 1 1 calc R U . . .
H10U H 0.105864 0.442116 0.795604 0.111 Uiso 1 1 calc R U . . .
C108 C 0.0853(2) 0.4053(5) 0.6989(4) 0.089(2) Uani 1 1 d D . . . .
H10V H 0.076957 0.367964 0.725725 0.107 Uiso 1 1 calc R U . . .
H10W H 0.095465 0.387224 0.657281 0.107 Uiso 1 1 calc R U . . .
O30 O 0.44091(14) 0.7275(3) 0.8216(4) 0.0847(15) Uani 1 1 d D . . . .
C109 C 0.4069(2) 0.7596(4) 0.7929(4) 0.0772(18) Uani 1 1 d D . . . .
H10L H 0.408927 0.786922 0.749497 0.093 Uiso 1 1 calc R U . . .
H10M H 0.399190 0.787794 0.830823 0.093 Uiso 1 1 calc R U . . .
C110 C 0.38029(16) 0.7026(4) 0.7714(3) 0.0659(16) Uani 1 1 d D . . . .
H11A H 0.365890 0.694691 0.810233 0.079 Uiso 1 1 calc R U . . .
H11B H 0.364153 0.712132 0.724618 0.079 Uiso 1 1 calc R U . . .
C111 C 0.40325(17) 0.6462(3) 0.7637(3) 0.0613(13) Uani 1 1 d D . . . .
H11C H 0.391773 0.604450 0.774221 0.074 Uiso 1 1 calc R U . . .
H11D H 0.409087 0.644067 0.713582 0.074 Uiso 1 1 calc R U . . .
C112 C 0.4350(2) 0.6591(4) 0.8183(4) 0.0738(17) Uani 1 1 d D . . . .
H11E H 0.431587 0.642536 0.866991 0.089 Uiso 1 1 calc R U . . .
H11F H 0.455809 0.636400 0.804441 0.089 Uiso 1 1 calc R U . . .
O31 O 0.0208(5) 0.2651(7) 0.6526(11) 0.238(7) Uani 1 1 d D U . . .
C113 C -0.0061(4) 0.2330(8) 0.6809(13) 0.178(7) Uani 1 1 d D U . . .
H11G H -0.029616 0.242013 0.650699 0.213 Uiso 1 1 calc R U . . .
H11H H -0.006403 0.247124 0.732048 0.213 Uiso 1 1 calc R U . . .
C114 C 0.0030(6) 0.1624(9) 0.6782(15) 0.214(9) Uani 1 1 d D U . . .
H11I H -0.017946 0.136457 0.655407 0.257 Uiso 1 1 calc R U . . .
H11J H 0.011708 0.145144 0.728206 0.257 Uiso 1 1 calc R U . . .
C115 C 0.0318(8) 0.1597(9) 0.6323(18) 0.257(11) Uani 1 1 d D U . . .
H11K H 0.054005 0.142240 0.661572 0.309 Uiso 1 1 calc R U . . .
H11L H 0.024525 0.130669 0.589373 0.309 Uiso 1 1 calc R U . . .
C116 C 0.0372(5) 0.2241(9) 0.6088(12) 0.182(7) Uani 1 1 d D U . . .
H11M H 0.062983 0.233973 0.615032 0.219 Uiso 1 1 calc R U . . .
H11N H 0.026590 0.229641 0.556408 0.219 Uiso 1 1 calc R U . . .
O32 O 0.4751(2) 1.0001(5) 0.8765(5) 0.127(2) Uani 1 1 d D U . . .
C117 C 0.4693(3) 0.9341(5) 0.8988(5) 0.103(3) Uani 1 1 d D U . . .
H11O H 0.444298 0.928433 0.905588 0.124 Uiso 1 1 calc R U . . .
H11P H 0.485064 0.924028 0.945931 0.124 Uiso 1 1 calc R U . . .
C118 C 0.4774(2) 0.8887(4) 0.8390(5) 0.089(2) Uani 1 1 d D U . . .
H11Q H 0.488087 0.846888 0.859601 0.107 Uiso 1 1 calc R U . . .
H11R H 0.455841 0.879120 0.802483 0.107 Uiso 1 1 calc R U . . .
C119 C 0.5038(2) 0.9292(4) 0.8061(4) 0.0798(18) Uani 1 1 d D U . . .
H11S H 0.527979 0.925645 0.835547 0.096 Uiso 1 1 calc R U . . .
H11T H 0.504479 0.915460 0.754960 0.096 Uiso 1 1 calc R U . . .
C120 C 0.4894(2) 0.9973(4) 0.8086(5) 0.0832(19) Uani 1 1 d D U . . .
H12A H 0.508535 1.030251 0.808966 0.100 Uiso 1 1 calc R U . . .
H12B H 0.470513 1.005669 0.765693 0.100 Uiso 1 1 calc R U . . .
O33 O 0.0806(3) 0.6410(7) 0.2858(7) 0.177(4) Uani 1 1 d D U . . .
C121 C 0.0637(5) 0.6534(11) 0.2105(9) 0.181(7) Uani 1 1 d D U . . .
H12C H 0.047145 0.691071 0.206901 0.217 Uiso 1 1 calc R U . . .
H12D H 0.050910 0.614136 0.187889 0.217 Uiso 1 1 calc R U . . .
C122 C 0.0958(5) 0.6686(11) 0.1765(9) 0.173(6) Uani 1 1 d D U . . .
H12E H 0.106472 0.627842 0.160818 0.208 Uiso 1 1 calc R U . . .
H12F H 0.089401 0.697808 0.133407 0.208 Uiso 1 1 calc R U . . .
C123 C 0.1193(5) 0.7000(13) 0.2320(8) 0.188(8) Uani 1 1 d D U . . .
H12G H 0.116291 0.748182 0.227215 0.225 Uiso 1 1 calc R U . . .
H12H H 0.144093 0.688983 0.227648 0.225 Uiso 1 1 calc R U . . .
C124 C 0.1123(5) 0.6793(11) 0.3007(8) 0.173(7) Uani 1 1 d D U . . .
H12I H 0.108891 0.717708 0.331594 0.208 Uiso 1 1 calc R U . . .
H12J H 0.132279 0.652634 0.326591 0.208 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1 1.876(8) . ?
Li1 O12 1.969(8) . ?
Li1 O4 1.970(8) . ?
Li1 O10 1.988(8) . ?
Li1 O16 2.352(8) . ?
Li1 S4 2.932(7) . ?
Li2 O13 1.935(8) . ?
Li2 O1 1.974(8) . ?
Li2 O2 2.081(8) . ?
Li2 O5 2.135(9) . ?
Li2 O16 2.147(8) . ?
Li2 O12 2.259(8) . ?
Li3 O12 1.926(7) . ?
Li3 O2 1.945(8) . ?
Li3 O3 1.996(7) . ?
Li3 O15 2.016(7) . ?
Li3 S2 2.837(7) . ?
Li3 S6 2.968(7) . ?
Li4 O13 1.965(9) . ?
Li4 O14 1.974(9) . ?
Li4 O21 2.021(9) . ?
Li4 O2 2.029(8) . ?
Li4 O23 2.124(10) . ?
Li4 S8 2.961(8) . ?
Li5 O25 1.823(14) . ?
Li5 O24 1.896(15) . ?
Li5 O7 1.964(12) . ?
Li5 O19 1.982(11) . ?
Li5 O25X 2.37(3) . ?
Li5 S2 3.006(13) . ?
O1 C1 1.277(5) . ?
O2 C11 1.304(5) . ?
O3 C21 1.324(5) . ?
O3 H3 0.9500 . ?
O4 C31 1.314(5) . ?
C1 C2 1.428(6) . ?
C1 C6 1.437(6) . ?
C2 C3 1.411(6) . ?
C2 S4 1.765(5) . ?
C3 C4 1.381(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.397(8) . ?
C4 C7 1.542(7) . ?
C5 C6 1.398(7) . ?
C5 H5 0.9500 . ?
C6 S1 1.756(5) . ?
C7 C10 1.469(13) . ?
C7 C8 1.519(14) . ?
C7 C9 1.546(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
S1 O6 1.444(4) . ?
S1 O5 1.450(4) . ?
S1 C12 1.770(4) . ?
C11 C16 1.427(6) . ?
C11 C12 1.432(6) . ?
C12 C13 1.379(6) . ?
C13 C14 1.396(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(6) . ?
C14 C17 1.532(6) . ?
C15 C16 1.394(5) . ?
C15 H15 0.9500 . ?
C16 S2 1.795(4) . ?
C17 C20X 1.437(14) . ?
C17 C18 1.482(9) . ?
C17 C20 1.549(9) . ?
C17 C19X 1.565(13) . ?
C17 C19 1.593(9) . ?
C17 C18X 1.617(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18X H18D 0.9800 . ?
C18X H18E 0.9800 . ?
C18X H18F 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
S2 O7 1.508(3) . ?
S2 C22 1.792(4) . ?
C21 C22 1.406(5) . ?
C21 C26 1.414(5) . ?
C22 C23 1.395(5) . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(5) . ?
C24 C27 1.541(6) . ?
C25 C26 1.401(5) . ?
C25 H25 0.9500 . ?
C26 S3 1.775(4) . ?
C27 C29 1.519(7) . ?
C27 C28 1.538(6) . ?
C27 C30 1.539(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S3 O8 1.437(3) . ?
S3 O9 1.444(3) . ?
S3 C32 1.784(4) . ?
O8 Na1 2.359(3) . ?
C31 C36 1.414(6) . ?
C31 C32 1.425(6) . ?
C32 C33 1.383(5) . ?
C33 C34 1.409(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(6) . ?
C34 C37 1.537(6) . ?
C35 C36 1.410(6) . ?
C35 H35 0.9500 . ?
C36 S4 1.772(4) . ?
C37 C40 1.531(7) . ?
C37 C38 1.535(7) . ?
C37 C39 1.539(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
S4 O11 1.438(4) . ?
S4 O10 1.463(3) . ?
O12 C41 1.302(5) . ?
O13 C51 1.274(5) . ?
O14 C61 1.300(5) . ?
O14 H14 0.84(3) . ?
O15 C71 1.320(5) . ?
C41 C42 1.422(5) . ?
C41 C46 1.430(5) . ?
C42 C43 1.394(5) . ?
C42 S6 1.793(4) . ?
C43 C44 1.389(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.402(5) . ?
C44 C47 1.534(5) . ?
C45 C46 1.405(5) . ?
C45 H45 0.9500 . ?
C46 S5 1.766(4) . ?
C47 C50 1.521(6) . ?
C47 C49 1.530(7) . ?
C47 C48 1.546(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
S5 O16 1.438(3) . ?
S5 O17 1.450(3) . ?
S5 C52 1.760(4) . ?
O17 Na1 2.383(3) 4_556 ?
C51 C56 1.431(5) . ?
C51 C52 1.439(5) . ?
C52 C53 1.399(5) . ?
C53 C54 1.381(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.407(6) . ?
C54 C57 1.537(6) . ?
C55 C56 1.382(6) . ?
C55 H55 0.9500 . ?
C56 S8 1.773(4) . ?
C57 C60 1.538(8) . ?
C57 C58 1.540(7) . ?
C57 C59 1.540(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
S6 O18 1.511(3) . ?
S6 C76 1.798(4) . ?
O18 Na1 2.371(3) . ?
C61 C66 1.421(6) . ?
C61 C62 1.431(5) . ?
C62 C63 1.392(6) . ?
C62 S8 1.781(4) . ?
C63 C64 1.401(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(7) . ?
C64 C67 1.541(6) . ?
C65 C66 1.404(6) . ?
C65 H65 0.9500 . ?
C66 S7 1.781(4) . ?
C67 C70 1.528(9) . ?
C67 C69 1.537(8) . ?
C67 C68 1.544(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
S7 O20 1.439(5) . ?
S7 O19 1.457(4) . ?
S7 C72 1.776(4) . ?
C71 C76 1.408(6) . ?
C71 C72 1.427(5) . ?
C72 C73 1.393(6) . ?
C73 C74 1.404(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.387(6) . ?
C74 C77 1.536(7) . ?
C75 C76 1.388(6) . ?
C75 H75 0.9500 . ?
C77 C79X 1.49(2) . ?
C77 C78X 1.494(19) . ?
C77 C79 1.506(11) . ?
C77 C80 1.520(10) . ?
C77 C78 1.569(12) . ?
C77 C80X 1.59(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C78X H78D 0.9800 . ?
C78X H78E 0.9800 . ?
C78X H78F 0.9800 . ?
C79X H79D 0.9800 . ?
C79X H79E 0.9800 . ?
C79X H79F 0.9800 . ?
C80X H80D 0.9800 . ?
C80X H80E 0.9800 . ?
C80X H80F 0.9800 . ?
S8 O21 1.428(4) . ?
S8 O22 1.461(4) . ?
O23 C81 1.426(8) . ?
O23 C84 1.464(8) . ?
C81 C82 1.557(14) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.540(15) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.511(12) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O24 C88 1.420(10) . ?
O24 C85 1.504(12) . ?
C85 C86 1.524(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.470(16) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.456(13) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O25 C92 1.434(9) . ?
O25 C89 1.470(11) . ?
C89 C90 1.467(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C89X 1.464(18) . ?
C90 C91 1.490(11) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 H90C 0.9900 . ?
C90 H90D 0.9900 . ?
C91 C92 1.514(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 O25X 1.497(17) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 H92C 0.9900 . ?
C92 H92D 0.9900 . ?
O25X C89X 1.445(19) . ?
C89X H89C 0.9900 . ?
C89X H89D 0.9900 . ?
Na1 O26 2.372(5) . ?
Na1 O28 2.404(4) . ?
Na1 O27 2.407(4) . ?
O26 C96 1.438(8) . ?
O26 C93 1.446(9) . ?
C93 C94 1.476(11) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.491(14) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.465(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O27 C97 1.422(7) . ?
O27 C100 1.447(12) . ?
O27 C10X 1.531(13) . ?
C97 C98 1.496(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.492(15) . ?
C98 C99X 1.535(19) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 H98C 0.9900 . ?
C98 H98D 0.9900 . ?
C99 C100 1.488(13) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10X 0.9900 . ?
C100 H10Y 0.9900 . ?
C99X C10X 1.481(19) . ?
C99X H99C 0.9900 . ?
C99X H99D 0.9900 . ?
C10X H10N 0.9900 . ?
C10X H10O 0.9900 . ?
O28 C101 1.436(6) . ?
O28 C104 1.444(7) . ?
C101 C102 1.500(8) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C103 1.512(10) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 C104 1.518(8) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
O29 C108 1.407(8) . ?
O29 C105 1.459(9) . ?
C105 C106 1.638(12) . ?
C105 H10P 0.9900 . ?
C105 H10Q 0.9900 . ?
C106 C107 1.430(12) . ?
C106 H10R 0.9900 . ?
C106 H10S 0.9900 . ?
C107 C108 1.382(11) . ?
C107 H10T 0.9900 . ?
C107 H10U 0.9900 . ?
C108 H10V 0.9900 . ?
C108 H10W 0.9900 . ?
O30 C112 1.410(9) . ?
O30 C109 1.468(9) . ?
C109 C110 1.546(10) . ?
C109 H10L 0.9900 . ?
C109 H10M 0.9900 . ?
C110 C111 1.467(9) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.461(9) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
O31 C116 1.387(16) . ?
O31 C113 1.391(15) . ?
C113 C114 1.481(17) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 C115 1.501(17) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.406(18) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
O32 C117 1.434(13) . ?
O32 C120 1.455(11) . ?
C117 C118 1.514(12) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 C119 1.508(11) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C119 C120 1.495(11) . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
O33 C124 1.426(15) . ?
O33 C121 1.451(16) . ?
C121 C122 1.502(17) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.393(17) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.406(15) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?

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 O12 100.4(4) . . ?
O1 Li1 O4 97.6(4) . . ?
O12 Li1 O4 96.2(3) . . ?
O1 Li1 O10 96.2(3) . . ?
O12 Li1 O10 160.7(4) . . ?
O4 Li1 O10 91.4(3) . . ?
O1 Li1 O16 82.2(3) . . ?
O12 Li1 O16 77.8(3) . . ?
O4 Li1 O16 173.8(4) . . ?
O10 Li1 O16 94.8(3) . . ?
O1 Li1 S4 76.6(2) . . ?
O12 Li1 S4 171.3(4) . . ?
O4 Li1 S4 76.3(2) . . ?
O10 Li1 S4 26.76(14) . . ?
O16 Li1 S4 109.6(3) . . ?
Li2 Li1 S4 122.5(3) . . ?
O13 Li2 O1 175.5(5) . . ?
O13 Li2 O2 91.2(3) . . ?
O1 Li2 O2 93.3(3) . . ?
O13 Li2 O5 91.0(3) . . ?
O1 Li2 O5 89.0(3) . . ?
O2 Li2 O5 84.6(3) . . ?
O13 Li2 O16 90.2(3) . . ?
O1 Li2 O16 85.6(3) . . ?
O2 Li2 O16 164.3(4) . . ?
O5 Li2 O16 111.0(4) . . ?
O13 Li2 O12 92.3(3) . . ?
O1 Li2 O12 88.3(3) . . ?
O2 Li2 O12 87.8(3) . . ?
O5 Li2 O12 171.7(4) . . ?
O16 Li2 O12 76.5(3) . . ?
O12 Li3 O2 102.2(3) . . ?
O12 Li3 O3 100.1(3) . . ?
O2 Li3 O3 105.6(3) . . ?
O12 Li3 O15 106.6(3) . . ?
O2 Li3 O15 106.9(3) . . ?
O3 Li3 O15 132.0(4) . . ?
O12 Li3 S2 167.4(4) . . ?
O2 Li3 S2 73.9(2) . . ?
O3 Li3 S2 70.2(2) . . ?
O15 Li3 S2 86.0(2) . . ?
O12 Li3 S6 72.2(2) . . ?
O2 Li3 S6 170.4(3) . . ?
O3 Li3 S6 83.3(2) . . ?
O15 Li3 S6 68.3(2) . . ?
S2 Li3 S6 113.2(2) . . ?
O13 Li4 O14 92.9(4) . . ?
O13 Li4 O21 91.7(3) . . ?
O14 Li4 O21 91.7(3) . . ?
O13 Li4 O2 91.9(4) . . ?
O14 Li4 O2 102.7(4) . . ?
O21 Li4 O2 165.0(5) . . ?
O13 Li4 O23 166.9(5) . . ?
O14 Li4 O23 98.0(4) . . ?
O21 Li4 O23 80.7(4) . . ?
O2 Li4 O23 92.8(4) . . ?
O13 Li4 S8 74.2(3) . . ?
O14 Li4 S8 74.8(3) . . ?
O21 Li4 S8 25.40(15) . . ?
O2 Li4 S8 165.5(4) . . ?
O23 Li4 S8 101.7(3) . . ?
O25 Li5 O24 109.0(8) . . ?
O25 Li5 O7 109.0(6) . . ?
O24 Li5 O7 110.7(6) . . ?
O25 Li5 O19 105.6(6) . . ?
O24 Li5 O19 106.1(6) . . ?
O7 Li5 O19 116.2(7) . . ?
O24 Li5 O25X 131.3(9) . . ?
O7 Li5 O25X 98.7(7) . . ?
O19 Li5 O25X 93.7(8) . . ?
O25 Li5 S2 129.3(6) . . ?
O24 Li5 S2 110.5(5) . . ?
O7 Li5 S2 25.9(2) . . ?
O19 Li5 S2 92.6(5) . . ?
O25X Li5 S2 112.5(7) . . ?
C1 O1 Li1 130.1(3) . . ?
C1 O1 Li2 133.6(4) . . ?
Li1 O1 Li2 83.5(3) . . ?
C11 O2 Li3 124.0(3) . . ?
C11 O2 Li4 115.7(3) . . ?
Li3 O2 Li4 114.1(4) . . ?
C11 O2 Li2 124.7(3) . . ?
Li3 O2 Li2 87.2(3) . . ?
Li4 O2 Li2 80.4(3) . . ?
C21 O3 Li3 135.4(3) . . ?
C21 O3 H3 112.3 . . ?
Li3 O3 H3 112.3 . . ?
C31 O4 Li1 129.9(3) . . ?
O1 C1 C2 124.5(4) . . ?
O1 C1 C6 121.9(4) . . ?
C2 C1 C6 113.6(4) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 S4 117.6(3) . . ?
C1 C2 S4 120.8(3) . . ?
C4 C3 C2 123.4(5) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
C3 C4 C5 116.0(5) . . ?
C3 C4 C7 120.9(5) . . ?
C5 C4 C7 123.0(5) . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 122.8(4) . . ?
C5 C6 S1 119.2(4) . . ?
C1 C6 S1 117.8(3) . . ?
C10 C7 C8 110.9(10) . . ?
C10 C7 C4 112.6(6) . . ?
C8 C7 C4 109.8(6) . . ?
C10 C7 C9 109.7(11) . . ?
C8 C7 C9 106.0(8) . . ?
C4 C7 C9 107.6(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 S1 O5 116.8(2) . . ?
O6 S1 C6 106.6(2) . . ?
O5 S1 C6 110.0(2) . . ?
O6 S1 C12 107.9(2) . . ?
O5 S1 C12 110.0(2) . . ?
C6 S1 C12 104.8(2) . . ?
S1 O5 Li2 116.9(3) . . ?
O2 C11 C16 121.8(4) . . ?
O2 C11 C12 125.9(4) . . ?
C16 C11 C12 112.2(3) . . ?
C13 C12 C11 122.8(4) . . ?
C13 C12 S1 114.4(3) . . ?
C11 C12 S1 122.7(3) . . ?
C12 C13 C14 123.2(4) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C15 116.2(4) . . ?
C13 C14 C17 120.7(4) . . ?
C15 C14 C17 123.2(4) . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 124.7(4) . . ?
C15 C16 S2 118.5(3) . . ?
C11 C16 S2 116.6(3) . . ?
C20X C17 C14 115.7(8) . . ?
C18 C17 C14 114.5(5) . . ?
C18 C17 C20 110.9(6) . . ?
C14 C17 C20 110.7(4) . . ?
C20X C17 C19X 116.7(11) . . ?
C14 C17 C19X 107.9(7) . . ?
C18 C17 C19 107.6(5) . . ?
C14 C17 C19 108.6(5) . . ?
C20 C17 C19 104.1(6) . . ?
C20X C17 C18X 108.6(13) . . ?
C14 C17 C18X 105.2(6) . . ?
C19X C17 C18X 101.1(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18X H18D 109.5 . . ?
C17 C18X H18E 109.5 . . ?
H18D C18X H18E 109.5 . . ?
C17 C18X H18F 109.5 . . ?
H18D C18X H18F 109.5 . . ?
H18E C18X H18F 109.5 . . ?
C17 C19X H19D 109.5 . . ?
C17 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C17 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C17 C20X H20D 109.5 . . ?
C17 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C17 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
O7 S2 C22 105.64(18) . . ?
O7 S2 C16 106.81(18) . . ?
C22 S2 C16 99.53(17) . . ?
O7 S2 Li3 151.5(2) . . ?
C22 S2 Li3 95.30(19) . . ?
C16 S2 Li3 88.06(19) . . ?
C22 S2 Li5 122.6(3) . . ?
C16 S2 Li5 125.7(3) . . ?
Li3 S2 Li5 117.1(2) . . ?
S2 O7 Li5 119.4(4) . . ?
O3 C21 C22 119.4(3) . . ?
O3 C21 C26 125.3(3) . . ?
C22 C21 C26 115.3(3) . . ?
C23 C22 C21 123.9(3) . . ?
C23 C22 S2 120.8(3) . . ?
C21 C22 S2 115.2(3) . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 118.2(4) . . ?
C23 C24 C27 123.2(4) . . ?
C25 C24 C27 118.6(4) . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 S3 116.5(3) . . ?
C21 C26 S3 122.2(3) . . ?
C29 C27 C28 109.5(4) . . ?
C29 C27 C30 108.7(5) . . ?
C28 C27 C30 107.4(4) . . ?
C29 C27 C24 110.7(4) . . ?
C28 C27 C24 111.3(4) . . ?
C30 C27 C24 109.1(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 S3 O9 119.50(19) . . ?
O8 S3 C26 108.18(17) . . ?
O9 S3 C26 106.71(19) . . ?
O8 S3 C32 109.13(19) . . ?
O9 S3 C32 105.90(19) . . ?
C26 S3 C32 106.76(17) . . ?
S3 O8 Na1 137.47(19) . . ?
O4 C31 C36 123.1(4) . . ?
O4 C31 C32 122.5(4) . . ?
C36 C31 C32 114.4(4) . . ?
C33 C32 C31 122.9(4) . . ?
C33 C32 S3 116.3(3) . . ?
C31 C32 S3 120.8(3) . . ?
C32 C33 C34 121.8(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 116.6(4) . . ?
C35 C34 C37 123.2(4) . . ?
C33 C34 C37 120.1(4) . . ?
C34 C35 C36 122.0(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 122.2(4) . . ?
C35 C36 S4 114.7(3) . . ?
C31 C36 S4 123.0(3) . . ?
C40 C37 C38 109.5(4) . . ?
C40 C37 C34 111.1(4) . . ?
C38 C37 C34 109.7(4) . . ?
C40 C37 C39 108.1(4) . . ?
C38 C37 C39 109.1(4) . . ?
C34 C37 C39 109.5(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O11 S4 O10 117.9(2) . . ?
O11 S4 C2 106.7(2) . . ?
O10 S4 C2 109.70(19) . . ?
O11 S4 C36 107.5(2) . . ?
O10 S4 C36 108.13(19) . . ?
C2 S4 C36 106.35(19) . . ?
O11 S4 Li1 155.6(2) . . ?
C2 S4 Li1 86.4(2) . . ?
C36 S4 Li1 87.7(2) . . ?
S4 O10 Li1 115.5(3) . . ?
C41 O12 Li3 124.6(3) . . ?
C41 O12 Li1 116.4(3) . . ?
Li3 O12 Li1 116.8(3) . . ?
C41 O12 Li2 125.9(3) . . ?
Li3 O12 Li2 82.8(3) . . ?
Li1 O12 Li2 74.3(3) . . ?
C51 O13 Li2 133.5(3) . . ?
C51 O13 Li4 132.2(4) . . ?
Li2 O13 Li4 85.7(3) . . ?
C61 O14 Li4 132.0(4) . . ?
C61 O14 H14 108(4) . . ?
Li4 O14 H14 112(4) . . ?
C71 O15 Li3 138.5(3) . . ?
O12 C41 C42 122.0(3) . . ?
O12 C41 C46 125.0(3) . . ?
C42 C41 C46 112.9(3) . . ?
C43 C42 C41 124.1(3) . . ?
C43 C42 S6 117.2(3) . . ?
C41 C42 S6 118.4(3) . . ?
C44 C43 C42 121.8(4) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 116.2(3) . . ?
C43 C44 C47 122.5(4) . . ?
C45 C44 C47 121.3(3) . . ?
C44 C45 C46 122.2(3) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C41 122.7(3) . . ?
C45 C46 S5 116.2(3) . . ?
C41 C46 S5 121.0(3) . . ?
C50 C47 C49 109.9(4) . . ?
C50 C47 C44 112.6(4) . . ?
C49 C47 C44 108.5(4) . . ?
C50 C47 C48 108.2(4) . . ?
C49 C47 C48 108.2(4) . . ?
C44 C47 C48 109.4(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O16 S5 O17 116.14(18) . . ?
O16 S5 C52 110.41(18) . . ?
O17 S5 C52 107.28(18) . . ?
O16 S5 C46 109.01(18) . . ?
O17 S5 C46 108.07(18) . . ?
C52 S5 C46 105.37(17) . . ?
S5 O16 Li2 119.8(3) . . ?
S5 O16 Li1 122.2(2) . . ?
Li2 O16 Li1 69.3(3) . . ?
S5 O17 Na1 141.6(2) . 4_556 ?
O13 C51 C56 124.1(3) . . ?
O13 C51 C52 123.0(3) . . ?
C56 C51 C52 113.0(3) . . ?
C53 C52 C51 123.1(3) . . ?
C53 C52 S5 117.8(3) . . ?
C51 C52 S5 119.0(3) . . ?
C54 C53 C52 122.0(4) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C55 116.5(4) . . ?
C53 C54 C57 123.5(4) . . ?
C55 C54 C57 120.0(4) . . ?
C56 C55 C54 122.4(4) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C55 C56 C51 123.1(3) . . ?
C55 C56 S8 116.6(3) . . ?
C51 C56 S8 120.2(3) . . ?
C54 C57 C60 109.8(4) . . ?
C54 C57 C58 110.8(4) . . ?
C60 C57 C58 109.0(4) . . ?
C54 C57 C59 109.0(4) . . ?
C60 C57 C59 109.5(5) . . ?
C58 C57 C59 108.6(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O18 S6 C42 105.65(17) . . ?
O18 S6 C76 104.74(18) . . ?
C42 S6 C76 97.79(17) . . ?
O18 S6 Li3 157.31(18) . . ?
C42 S6 Li3 84.40(18) . . ?
C76 S6 Li3 93.69(19) . . ?
S6 O18 Na1 130.94(18) . . ?
O14 C61 C66 123.7(4) . . ?
O14 C61 C62 122.2(4) . . ?
C66 C61 C62 114.1(4) . . ?
C63 C62 C61 121.7(4) . . ?
C63 C62 S8 116.2(3) . . ?
C61 C62 S8 122.0(3) . . ?
C62 C63 C64 122.6(4) . . ?
C62 C63 H63 118.7 . . ?
C64 C63 H63 118.7 . . ?
C65 C64 C63 116.9(4) . . ?
C65 C64 C67 123.7(4) . . ?
C63 C64 C67 119.3(4) . . ?
C64 C65 C66 121.5(4) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C61 123.1(4) . . ?
C65 C66 S7 116.1(3) . . ?
C61 C66 S7 120.6(3) . . ?
C70 C67 C69 107.8(5) . . ?
C70 C67 C64 111.8(5) . . ?
C69 C67 C64 108.8(4) . . ?
C70 C67 C68 109.2(5) . . ?
C69 C67 C68 109.2(5) . . ?
C64 C67 C68 109.9(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O20 S7 O19 118.7(3) . . ?
O20 S7 C72 107.3(3) . . ?
O19 S7 C72 108.5(2) . . ?
O20 S7 C66 107.0(3) . . ?
O19 S7 C66 108.3(2) . . ?
C72 S7 C66 106.45(19) . . ?
S7 O19 Li5 142.8(5) . . ?
O15 C71 C76 119.9(3) . . ?
O15 C71 C72 125.5(4) . . ?
C76 C71 C72 114.6(4) . . ?
C73 C72 C71 121.5(4) . . ?
C73 C72 S7 116.6(3) . . ?
C71 C72 S7 121.7(3) . . ?
C72 C73 C74 122.2(4) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 H73 118.9 . . ?
C75 C74 C73 116.6(4) . . ?
C75 C74 C77 122.5(4) . . ?
C73 C74 C77 120.9(4) . . ?
C74 C75 C76 121.6(4) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 H75 119.2 . . ?
C75 C76 C71 123.4(4) . . ?
C75 C76 S6 120.1(3) . . ?
C71 C76 S6 116.6(3) . . ?
C79X C77 C78X 117(2) . . ?
C79 C77 C80 112.1(7) . . ?
C79X C77 C74 112.5(16) . . ?
C78X C77 C74 110.5(10) . . ?
C79 C77 C74 110.3(6) . . ?
C80 C77 C74 112.0(5) . . ?
C79 C77 C78 108.1(7) . . ?
C80 C77 C78 106.0(8) . . ?
C74 C77 C78 108.0(6) . . ?
C79X C77 C80X 106(2) . . ?
C78X C77 C80X 104.4(17) . . ?
C74 C77 C80X 105.7(10) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C78X H78D 109.5 . . ?
C77 C78X H78E 109.5 . . ?
H78D C78X H78E 109.5 . . ?
C77 C78X H78F 109.5 . . ?
H78D C78X H78F 109.5 . . ?
H78E C78X H78F 109.5 . . ?
C77 C79X H79D 109.5 . . ?
C77 C79X H79E 109.5 . . ?
H79D C79X H79E 109.5 . . ?
C77 C79X H79F 109.5 . . ?
H79D C79X H79F 109.5 . . ?
H79E C79X H79F 109.5 . . ?
C77 C80X H80D 109.5 . . ?
C77 C80X H80E 109.5 . . ?
H80D C80X H80E 109.5 . . ?
C77 C80X H80F 109.5 . . ?
H80D C80X H80F 109.5 . . ?
H80E C80X H80F 109.5 . . ?
O21 S8 O22 117.3(3) . . ?
O21 S8 C56 110.55(19) . . ?
O22 S8 C56 106.6(2) . . ?
O21 S8 C62 109.0(2) . . ?
O22 S8 C62 105.9(2) . . ?
C56 S8 C62 106.92(18) . . ?
O22 S8 Li4 154.6(3) . . ?
C56 S8 Li4 88.6(2) . . ?
C62 S8 Li4 88.1(2) . . ?
S8 O21 Li4 117.2(3) . . ?
C81 O23 C84 105.5(5) . . ?
C81 O23 Li4 127.7(6) . . ?
C84 O23 Li4 121.3(4) . . ?
O23 C81 C82 106.2(7) . . ?
O23 C81 H81A 110.5 . . ?
C82 C81 H81A 110.5 . . ?
O23 C81 H81B 110.5 . . ?
C82 C81 H81B 110.5 . . ?
H81A C81 H81B 108.7 . . ?
C83 C82 C81 105.5(7) . . ?
C83 C82 H82A 110.6 . . ?
C81 C82 H82A 110.6 . . ?
C83 C82 H82B 110.6 . . ?
C81 C82 H82B 110.6 . . ?
H82A C82 H82B 108.8 . . ?
C84 C83 C82 102.8(8) . . ?
C84 C83 H83A 111.2 . . ?
C82 C83 H83A 111.2 . . ?
C84 C83 H83B 111.2 . . ?
C82 C83 H83B 111.2 . . ?
H83A C83 H83B 109.1 . . ?
O23 C84 C83 107.2(6) . . ?
O23 C84 H84A 110.3 . . ?
C83 C84 H84A 110.3 . . ?
O23 C84 H84B 110.3 . . ?
C83 C84 H84B 110.3 . . ?
H84A C84 H84B 108.5 . . ?
C88 O24 C85 106.1(8) . . ?
C88 O24 Li5 121.6(6) . . ?
C85 O24 Li5 120.0(7) . . ?
O24 C85 C86 103.9(9) . . ?
O24 C85 H85A 111.0 . . ?
C86 C85 H85A 111.0 . . ?
O24 C85 H85B 111.0 . . ?
C86 C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
C87 C86 C85 102.0(10) . . ?
C87 C86 H86A 111.4 . . ?
C85 C86 H86A 111.4 . . ?
C87 C86 H86B 111.4 . . ?
C85 C86 H86B 111.4 . . ?
H86A C86 H86B 109.2 . . ?
C88 C87 C86 107.4(10) . . ?
C88 C87 H87A 110.2 . . ?
C86 C87 H87A 110.2 . . ?
C88 C87 H87B 110.2 . . ?
C86 C87 H87B 110.2 . . ?
H87A C87 H87B 108.5 . . ?
O24 C88 C87 109.2(9) . . ?
O24 C88 H88A 109.8 . . ?
C87 C88 H88A 109.8 . . ?
O24 C88 H88B 109.8 . . ?
C87 C88 H88B 109.8 . . ?
H88A C88 H88B 108.3 . . ?
C92 O25 C89 109.2(6) . . ?
C92 O25 Li5 130.1(6) . . ?
C89 O25 Li5 116.5(7) . . ?
C90 C89 O25 104.7(8) . . ?
C90 C89 H89A 110.8 . . ?
O25 C89 H89A 110.8 . . ?
C90 C89 H89B 110.8 . . ?
O25 C89 H89B 110.8 . . ?
H89A C89 H89B 108.9 . . ?
C89X C90 C91 108.8(10) . . ?
C89 C90 C91 102.1(7) . . ?
C89 C90 H90A 111.3 . . ?
C91 C90 H90A 111.3 . . ?
C89 C90 H90B 111.3 . . ?
C91 C90 H90B 111.3 . . ?
H90A C90 H90B 109.2 . . ?
C89X C90 H90C 109.9 . . ?
C91 C90 H90C 109.9 . . ?
C89X C90 H90D 109.9 . . ?
C91 C90 H90D 109.9 . . ?
H90C C90 H90D 108.3 . . ?
C90 C91 C92 103.4(6) . . ?
C90 C91 H91A 111.1 . . ?
C92 C91 H91A 111.1 . . ?
C90 C91 H91B 111.1 . . ?
C92 C91 H91B 111.1 . . ?
H91A C91 H91B 109.1 . . ?
O25 C92 C91 104.3(6) . . ?
O25X C92 C91 110.8(9) . . ?
O25 C92 H92A 110.9 . . ?
C91 C92 H92A 110.9 . . ?
O25 C92 H92B 110.9 . . ?
C91 C92 H92B 110.9 . . ?
H92A C92 H92B 108.9 . . ?
O25X C92 H92C 109.5 . . ?
C91 C92 H92C 109.5 . . ?
O25X C92 H92D 109.5 . . ?
C91 C92 H92D 109.5 . . ?
H92C C92 H92D 108.1 . . ?
C89X O25X C92 104.1(14) . . ?
C89X O25X Li5 109(2) . . ?
C92 O25X Li5 97.3(15) . . ?
O25X C89X C90 111.7(15) . . ?
O25X C89X H89C 109.3 . . ?
C90 C89X H89C 109.3 . . ?
O25X C89X H89D 109.3 . . ?
C90 C89X H89D 109.3 . . ?
H89C C89X H89D 107.9 . . ?
O8 Na1 O18 87.29(11) . . ?
O8 Na1 O26 91.58(18) . . ?
O18 Na1 O26 86.72(15) . . ?
O8 Na1 O17 90.28(12) . 4_546 ?
O18 Na1 O17 174.13(13) . 4_546 ?
O26 Na1 O17 88.01(15) . 4_546 ?
O8 Na1 O28 81.11(13) . . ?
O18 Na1 O28 95.24(12) . . ?
O26 Na1 O28 172.31(19) . . ?
O17 Na1 O28 89.66(12) 4_546 . ?
O8 Na1 O27 168.66(16) . . ?
O18 Na1 O27 83.59(14) . . ?
O26 Na1 O27 94.6(2) . . ?
O17 Na1 O27 99.41(14) 4_546 . ?
O28 Na1 O27 92.99(18) . . ?
C96 O26 C93 106.9(6) . . ?
C96 O26 Na1 121.7(4) . . ?
C93 O26 Na1 122.8(4) . . ?
O26 C93 C94 107.6(7) . . ?
O26 C93 H93A 110.2 . . ?
C94 C93 H93A 110.2 . . ?
O26 C93 H93B 110.2 . . ?
C94 C93 H93B 110.2 . . ?
H93A C93 H93B 108.5 . . ?
C93 C94 C95 103.3(8) . . ?
C93 C94 H94A 111.1 . . ?
C95 C94 H94A 111.1 . . ?
C93 C94 H94B 111.1 . . ?
C95 C94 H94B 111.1 . . ?
H94A C94 H94B 109.1 . . ?
C96 C95 C94 103.0(8) . . ?
C96 C95 H95A 111.2 . . ?
C94 C95 H95A 111.2 . . ?
C96 C95 H95B 111.2 . . ?
C94 C95 H95B 111.2 . . ?
H95A C95 H95B 109.1 . . ?
O26 C96 C95 105.1(7) . . ?
O26 C96 H96A 110.7 . . ?
C95 C96 H96A 110.7 . . ?
O26 C96 H96B 110.7 . . ?
C95 C96 H96B 110.7 . . ?
H96A C96 H96B 108.8 . . ?
C97 O27 C100 100.7(7) . . ?
C97 O27 C10X 103.1(7) . . ?
C97 O27 Na1 135.0(4) . . ?
C100 O27 Na1 113.3(6) . . ?
C10X O27 Na1 116.9(6) . . ?
O27 C97 C98 107.1(6) . . ?
O27 C97 H97A 110.3 . . ?
C98 C97 H97A 110.3 . . ?
O27 C97 H97B 110.3 . . ?
C98 C97 H97B 110.3 . . ?
H97A C97 H97B 108.5 . . ?
C99 C98 C97 94.9(7) . . ?
C97 C98 C99X 103.3(9) . . ?
C99 C98 H98A 112.8 . . ?
C97 C98 H98A 112.8 . . ?
C99 C98 H98B 112.8 . . ?
C97 C98 H98B 112.8 . . ?
H98A C98 H98B 110.2 . . ?
C97 C98 H98C 111.1 . . ?
C99X C98 H98C 111.1 . . ?
C97 C98 H98D 111.1 . . ?
C99X C98 H98D 111.1 . . ?
H98C C98 H98D 109.1 . . ?
C100 C99 C98 105.9(9) . . ?
C100 C99 H99A 110.5 . . ?
C98 C99 H99A 110.5 . . ?
C100 C99 H99B 110.5 . . ?
C98 C99 H99B 110.5 . . ?
H99A C99 H99B 108.7 . . ?
O27 C100 C99 107.4(9) . . ?
O27 C100 H10X 110.2 . . ?
C99 C100 H10X 110.2 . . ?
O27 C100 H10Y 110.2 . . ?
C99 C100 H10Y 110.2 . . ?
H10X C100 H10Y 108.5 . . ?
C10X C99X C98 99.1(13) . . ?
C10X C99X H99C 112.0 . . ?
C98 C99X H99C 112.0 . . ?
C10X C99X H99D 112.0 . . ?
C98 C99X H99D 112.0 . . ?
H99C C99X H99D 109.6 . . ?
C99X C10X O27 98.5(13) . . ?
C99X C10X H10N 112.1 . . ?
O27 C10X H10N 112.1 . . ?
C99X C10X H10O 112.1 . . ?
O27 C10X H10O 112.1 . . ?
H10N C10X H10O 109.7 . . ?
C101 O28 C104 108.5(4) . . ?
C101 O28 Na1 118.0(3) . . ?
C104 O28 Na1 116.4(3) . . ?
O28 C101 C102 105.3(5) . . ?
O28 C101 H10D 110.7 . . ?
C102 C101 H10D 110.7 . . ?
O28 C101 H10E 110.7 . . ?
C102 C101 H10E 110.7 . . ?
H10D C101 H10E 108.8 . . ?
C101 C102 C103 101.7(5) . . ?
C101 C102 H10F 111.4 . . ?
C103 C102 H10F 111.4 . . ?
C101 C102 H10G 111.4 . . ?
C103 C102 H10G 111.4 . . ?
H10F C102 H10G 109.3 . . ?
C102 C103 C104 105.0(5) . . ?
C102 C103 H10H 110.8 . . ?
C104 C103 H10H 110.8 . . ?
C102 C103 H10I 110.8 . . ?
C104 C103 H10I 110.8 . . ?
H10H C103 H10I 108.8 . . ?
O28 C104 C103 106.1(5) . . ?
O28 C104 H10J 110.5 . . ?
C103 C104 H10J 110.5 . . ?
O28 C104 H10K 110.5 . . ?
C103 C104 H10K 110.5 . . ?
H10J C104 H10K 108.7 . . ?
C108 O29 C105 108.0(6) . . ?
O29 C105 C106 99.8(6) . . ?
O29 C105 H10P 111.8 . . ?
C106 C105 H10P 111.8 . . ?
O29 C105 H10Q 111.8 . . ?
C106 C105 H10Q 111.8 . . ?
H10P C105 H10Q 109.5 . . ?
C107 C106 C105 104.4(6) . . ?
C107 C106 H10R 110.9 . . ?
C105 C106 H10R 110.9 . . ?
C107 C106 H10S 110.9 . . ?
C105 C106 H10S 110.9 . . ?
H10R C106 H10S 108.9 . . ?
C108 C107 C106 102.3(7) . . ?
C108 C107 H10T 111.3 . . ?
C106 C107 H10T 111.3 . . ?
C108 C107 H10U 111.3 . . ?
C106 C107 H10U 111.3 . . ?
H10T C107 H10U 109.2 . . ?
C107 C108 O29 111.7(7) . . ?
C107 C108 H10V 109.3 . . ?
O29 C108 H10V 109.3 . . ?
C107 C108 H10W 109.3 . . ?
O29 C108 H10W 109.3 . . ?
H10V C108 H10W 107.9 . . ?
C112 O30 C109 107.4(5) . . ?
O30 C109 C110 105.0(5) . . ?
O30 C109 H10L 110.7 . . ?
C110 C109 H10L 110.7 . . ?
O30 C109 H10M 110.7 . . ?
C110 C109 H10M 110.7 . . ?
H10L C109 H10M 108.8 . . ?
C111 C110 C109 103.6(5) . . ?
C111 C110 H11A 111.0 . . ?
C109 C110 H11A 111.0 . . ?
C111 C110 H11B 111.0 . . ?
C109 C110 H11B 111.0 . . ?
H11A C110 H11B 109.0 . . ?
C112 C111 C110 103.2(5) . . ?
C112 C111 H11C 111.1 . . ?
C110 C111 H11C 111.1 . . ?
C112 C111 H11D 111.1 . . ?
C110 C111 H11D 111.1 . . ?
H11C C111 H11D 109.1 . . ?
O30 C112 C111 108.3(6) . . ?
O30 C112 H11E 110.0 . . ?
C111 C112 H11E 110.0 . . ?
O30 C112 H11F 110.0 . . ?
C111 C112 H11F 110.0 . . ?
H11E C112 H11F 108.4 . . ?
C116 O31 C113 112.0(14) . . ?
O31 C113 C114 104.6(12) . . ?
O31 C113 H11G 110.8 . . ?
C114 C113 H11G 110.8 . . ?
O31 C113 H11H 110.8 . . ?
C114 C113 H11H 110.8 . . ?
H11G C113 H11H 108.9 . . ?
C113 C114 C115 104.6(13) . . ?
C113 C114 H11I 110.8 . . ?
C115 C114 H11I 110.8 . . ?
C113 C114 H11J 110.8 . . ?
C115 C114 H11J 110.8 . . ?
H11I C114 H11J 108.9 . . ?
C116 C115 C114 107.6(14) . . ?
C116 C115 H11K 110.2 . . ?
C114 C115 H11K 110.2 . . ?
C116 C115 H11L 110.2 . . ?
C114 C115 H11L 110.2 . . ?
H11K C115 H11L 108.5 . . ?
O31 C116 C115 105.9(13) . . ?
O31 C116 H11M 110.6 . . ?
C115 C116 H11M 110.6 . . ?
O31 C116 H11N 110.6 . . ?
C115 C116 H11N 110.6 . . ?
H11M C116 H11N 108.7 . . ?
C117 O32 C120 108.2(7) . . ?
O32 C117 C118 107.5(7) . . ?
O32 C117 H11O 110.2 . . ?
C118 C117 H11O 110.2 . . ?
O32 C117 H11P 110.2 . . ?
C118 C117 H11P 110.2 . . ?
H11O C117 H11P 108.5 . . ?
C119 C118 C117 101.4(8) . . ?
C119 C118 H11Q 111.5 . . ?
C117 C118 H11Q 111.5 . . ?
C119 C118 H11R 111.5 . . ?
C117 C118 H11R 111.5 . . ?
H11Q C118 H11R 109.3 . . ?
C120 C119 C118 102.7(7) . . ?
C120 C119 H11S 111.2 . . ?
C118 C119 H11S 111.2 . . ?
C120 C119 H11T 111.2 . . ?
C118 C119 H11T 111.2 . . ?
H11S C119 H11T 109.1 . . ?
O32 C120 C119 105.0(7) . . ?
O32 C120 H12A 110.8 . . ?
C119 C120 H12A 110.8 . . ?
O32 C120 H12B 110.8 . . ?
C119 C120 H12B 110.8 . . ?
H12A C120 H12B 108.8 . . ?
C124 O33 C121 108.0(12) . . ?
O33 C121 C122 100.4(12) . . ?
O33 C121 H12C 111.7 . . ?
C122 C121 H12C 111.7 . . ?
O33 C121 H12D 111.7 . . ?
C122 C121 H12D 111.7 . . ?
H12C C121 H12D 109.5 . . ?
C123 C122 C121 104.7(13) . . ?
C123 C122 H12E 110.8 . . ?
C121 C122 H12E 110.8 . . ?
C123 C122 H12F 110.8 . . ?
C121 C122 H12F 110.8 . . ?
H12E C122 H12F 108.9 . . ?
C122 C123 C124 109.2(14) . . ?
C122 C123 H12G 109.8 . . ?
C124 C123 H12G 109.8 . . ?
C122 C123 H12H 109.8 . . ?
C124 C123 H12H 109.8 . . ?
H12G C123 H12H 108.3 . . ?
C123 C124 O33 106.1(12) . . ?
C123 C124 H12I 110.5 . . ?
O33 C124 H12I 110.5 . . ?
C123 C124 H12J 110.5 . . ?
O33 C124 H12J 110.5 . . ?
H12I C124 H12J 108.7 . . ?

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
O12 Li1 O1 C1 175.1(4) . . . . ?
O4 Li1 O1 C1 -87.1(5) . . . . ?
O10 Li1 O1 C1 5.1(6) . . . . ?
O16 Li1 O1 C1 99.1(4) . . . . ?
S4 Li1 O1 C1 -13.3(4) . . . . ?
O12 Li1 O1 Li2 30.9(3) . . . . ?
O4 Li1 O1 Li2 128.6(4) . . . . ?
O10 Li1 O1 Li2 -139.2(4) . . . . ?
O16 Li1 O1 Li2 -45.2(3) . . . . ?
S4 Li1 O1 Li2 -157.5(3) . . . . ?
Li1 O1 C1 C2 16.5(7) . . . . ?
Li2 O1 C1 C2 143.2(5) . . . . ?
Li1 O1 C1 C6 -162.7(4) . . . . ?
Li2 O1 C1 C6 -36.1(7) . . . . ?
O1 C1 C2 C3 175.0(4) . . . . ?
C6 C1 C2 C3 -5.7(6) . . . . ?
O1 C1 C2 S4 -5.4(6) . . . . ?
C6 C1 C2 S4 174.0(3) . . . . ?
C1 C2 C3 C4 2.4(8) . . . . ?
S4 C2 C3 C4 -177.2(5) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C2 C3 C4 C7 178.9(6) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C7 C4 C5 C6 -178.6(6) . . . . ?
C4 C5 C6 C1 -2.9(7) . . . . ?
C4 C5 C6 S1 -179.0(4) . . . . ?
O1 C1 C6 C5 -174.7(4) . . . . ?
C2 C1 C6 C5 6.0(6) . . . . ?
O1 C1 C6 S1 1.5(5) . . . . ?
C2 C1 C6 S1 -177.8(3) . . . . ?
C3 C4 C7 C10 172.7(11) . . . . ?
C5 C4 C7 C10 -9.6(13) . . . . ?
C3 C4 C7 C8 48.7(10) . . . . ?
C5 C4 C7 C8 -133.6(8) . . . . ?
C3 C4 C7 C9 -66.2(10) . . . . ?
C5 C4 C7 C9 111.4(9) . . . . ?
C5 C6 S1 O6 -9.4(4) . . . . ?
C1 C6 S1 O6 174.3(3) . . . . ?
C5 C6 S1 O5 -137.0(4) . . . . ?
C1 C6 S1 O5 46.7(4) . . . . ?
C5 C6 S1 C12 104.8(4) . . . . ?
C1 C6 S1 C12 -71.4(4) . . . . ?
O6 S1 O5 Li2 178.7(3) . . . . ?
C6 S1 O5 Li2 -59.6(3) . . . . ?
C12 S1 O5 Li2 55.3(3) . . . . ?
Li3 O2 C11 C16 39.2(5) . . . . ?
Li4 O2 C11 C16 -111.3(4) . . . . ?
Li2 O2 C11 C16 152.5(4) . . . . ?
Li3 O2 C11 C12 -143.4(4) . . . . ?
Li4 O2 C11 C12 66.1(5) . . . . ?
Li2 O2 C11 C12 -30.1(6) . . . . ?
O2 C11 C12 C13 -172.9(4) . . . . ?
C16 C11 C12 C13 4.8(6) . . . . ?
O2 C11 C12 S1 6.5(6) . . . . ?
C16 C11 C12 S1 -175.9(3) . . . . ?
O6 S1 C12 C13 30.1(4) . . . . ?
O5 S1 C12 C13 158.6(3) . . . . ?
C6 S1 C12 C13 -83.2(4) . . . . ?
O6 S1 C12 C11 -149.3(4) . . . . ?
O5 S1 C12 C11 -20.9(4) . . . . ?
C6 S1 C12 C11 97.3(4) . . . . ?
C11 C12 C13 C14 -2.4(7) . . . . ?
S1 C12 C13 C14 178.2(3) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C12 C13 C14 C17 177.9(4) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C17 C14 C15 C16 -177.5(4) . . . . ?
C14 C15 C16 C11 1.6(6) . . . . ?
C14 C15 C16 S2 176.3(3) . . . . ?
O2 C11 C16 C15 173.3(4) . . . . ?
C12 C11 C16 C15 -4.5(5) . . . . ?
O2 C11 C16 S2 -1.6(5) . . . . ?
C12 C11 C16 S2 -179.3(3) . . . . ?
C13 C14 C17 C20X 16.5(14) . . . . ?
C15 C14 C17 C20X -164.7(13) . . . . ?
C13 C14 C17 C18 176.6(5) . . . . ?
C15 C14 C17 C18 -4.6(7) . . . . ?
C13 C14 C17 C20 50.4(7) . . . . ?
C15 C14 C17 C20 -130.8(6) . . . . ?
C13 C14 C17 C19X -116.3(9) . . . . ?
C15 C14 C17 C19X 62.5(10) . . . . ?
C13 C14 C17 C19 -63.2(6) . . . . ?
C15 C14 C17 C19 115.6(5) . . . . ?
C13 C14 C17 C18X 136.3(8) . . . . ?
C15 C14 C17 C18X -44.8(8) . . . . ?
C15 C16 S2 O7 -39.4(3) . . . . ?
C11 C16 S2 O7 135.8(3) . . . . ?
C15 C16 S2 C22 70.3(3) . . . . ?
C11 C16 S2 C22 -114.5(3) . . . . ?
C15 C16 S2 Li3 165.3(3) . . . . ?
C11 C16 S2 Li3 -19.5(3) . . . . ?
C15 C16 S2 Li5 -72.2(4) . . . . ?
C11 C16 S2 Li5 103.0(4) . . . . ?
C22 S2 O7 Li5 125.3(5) . . . . ?
C16 S2 O7 Li5 -129.3(5) . . . . ?
Li3 S2 O7 Li5 -10.5(7) . . . . ?
Li3 O3 C21 C22 26.3(6) . . . . ?
Li3 O3 C21 C26 -154.0(4) . . . . ?
O3 C21 C22 C23 177.2(3) . . . . ?
C26 C21 C22 C23 -2.5(5) . . . . ?
O3 C21 C22 S2 -5.4(5) . . . . ?
C26 C21 C22 S2 174.9(3) . . . . ?
O7 S2 C22 C23 10.2(4) . . . . ?
C16 S2 C22 C23 -100.4(3) . . . . ?
Li3 S2 C22 C23 170.7(3) . . . . ?
Li5 S2 C22 C23 43.6(4) . . . . ?
O7 S2 C22 C21 -167.4(3) . . . . ?
C16 S2 C22 C21 82.1(3) . . . . ?
Li3 S2 C22 C21 -6.9(3) . . . . ?
Li5 S2 C22 C21 -133.9(3) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
S2 C22 C23 C24 -177.8(3) . . . . ?
C22 C23 C24 C25 3.4(6) . . . . ?
C22 C23 C24 C27 -178.2(4) . . . . ?
C23 C24 C25 C26 -3.3(6) . . . . ?
C27 C24 C25 C26 178.2(4) . . . . ?
C24 C25 C26 C21 0.3(6) . . . . ?
C24 C25 C26 S3 174.8(3) . . . . ?
O3 C21 C26 C25 -177.1(3) . . . . ?
C22 C21 C26 C25 2.5(5) . . . . ?
O3 C21 C26 S3 8.7(5) . . . . ?
C22 C21 C26 S3 -171.6(3) . . . . ?
C23 C24 C27 C29 -112.1(5) . . . . ?
C25 C24 C27 C29 66.3(6) . . . . ?
C23 C24 C27 C28 10.0(6) . . . . ?
C25 C24 C27 C28 -171.6(4) . . . . ?
C23 C24 C27 C30 128.3(4) . . . . ?
C25 C24 C27 C30 -53.3(5) . . . . ?
C25 C26 S3 O8 -131.3(3) . . . . ?
C21 C26 S3 O8 43.1(3) . . . . ?
C25 C26 S3 O9 -1.5(3) . . . . ?
C21 C26 S3 O9 172.9(3) . . . . ?
C25 C26 S3 C32 111.4(3) . . . . ?
C21 C26 S3 C32 -74.2(3) . . . . ?
O9 S3 O8 Na1 -11.6(4) . . . . ?
C26 S3 O8 Na1 110.6(3) . . . . ?
C32 S3 O8 Na1 -133.6(3) . . . . ?
Li1 O4 C31 C36 1.4(6) . . . . ?
Li1 O4 C31 C32 -179.7(4) . . . . ?
O4 C31 C32 C33 177.9(4) . . . . ?
C36 C31 C32 C33 -3.1(6) . . . . ?
O4 C31 C32 S3 -4.9(5) . . . . ?
C36 C31 C32 S3 174.1(3) . . . . ?
O8 S3 C32 C33 142.0(3) . . . . ?
O9 S3 C32 C33 12.1(4) . . . . ?
C26 S3 C32 C33 -101.3(3) . . . . ?
O8 S3 C32 C31 -35.4(4) . . . . ?
O9 S3 C32 C31 -165.3(3) . . . . ?
C26 S3 C32 C31 81.3(3) . . . . ?
C31 C32 C33 C34 1.4(6) . . . . ?
S3 C32 C33 C34 -176.0(3) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C32 C33 C34 C37 178.6(4) . . . . ?
C33 C34 C35 C36 -1.7(6) . . . . ?
C37 C34 C35 C36 -179.1(4) . . . . ?
C34 C35 C36 C31 -0.2(6) . . . . ?
C34 C35 C36 S4 -179.8(3) . . . . ?
O4 C31 C36 C35 -178.5(4) . . . . ?
C32 C31 C36 C35 2.6(6) . . . . ?
O4 C31 C36 S4 1.1(6) . . . . ?
C32 C31 C36 S4 -177.9(3) . . . . ?
C35 C34 C37 C40 -9.6(6) . . . . ?
C33 C34 C37 C40 173.1(4) . . . . ?
C35 C34 C37 C38 -130.8(5) . . . . ?
C33 C34 C37 C38 51.9(5) . . . . ?
C35 C34 C37 C39 109.6(5) . . . . ?
C33 C34 C37 C39 -67.7(5) . . . . ?
C3 C2 S4 O11 17.9(4) . . . . ?
C1 C2 S4 O11 -161.8(4) . . . . ?
C3 C2 S4 O10 146.7(4) . . . . ?
C1 C2 S4 O10 -33.0(4) . . . . ?
C3 C2 S4 C36 -96.6(4) . . . . ?
C1 C2 S4 C36 83.7(4) . . . . ?
C3 C2 S4 Li1 176.9(4) . . . . ?
C1 C2 S4 Li1 -2.8(4) . . . . ?
C35 C36 S4 O11 -21.7(4) . . . . ?
C31 C36 S4 O11 158.7(4) . . . . ?
C35 C36 S4 O10 -150.0(3) . . . . ?
C31 C36 S4 O10 30.4(4) . . . . ?
C35 C36 S4 C2 92.2(3) . . . . ?
C31 C36 S4 C2 -87.4(4) . . . . ?
C35 C36 S4 Li1 177.8(3) . . . . ?
C31 C36 S4 Li1 -1.8(4) . . . . ?
O11 S4 O10 Li1 177.4(3) . . . . ?
C2 S4 O10 Li1 55.1(3) . . . . ?
C36 S4 O10 Li1 -60.5(3) . . . . ?
Li3 O12 C41 C42 40.6(5) . . . . ?
Li1 O12 C41 C42 -121.9(4) . . . . ?
Li2 O12 C41 C42 148.8(4) . . . . ?
Li3 O12 C41 C46 -141.9(4) . . . . ?
Li1 O12 C41 C46 55.5(5) . . . . ?
Li2 O12 C41 C46 -33.7(5) . . . . ?
O12 C41 C42 C43 177.0(3) . . . . ?
C46 C41 C42 C43 -0.8(5) . . . . ?
O12 C41 C42 S6 2.8(5) . . . . ?
C46 C41 C42 S6 -175.0(2) . . . . ?
C41 C42 C43 C44 -1.4(6) . . . . ?
S6 C42 C43 C44 173.0(3) . . . . ?
C42 C43 C44 C45 1.9(5) . . . . ?
C42 C43 C44 C47 -175.9(4) . . . . ?
C43 C44 C45 C46 -0.5(5) . . . . ?
C47 C44 C45 C46 177.4(4) . . . . ?
C44 C45 C46 C41 -1.7(6) . . . . ?
C44 C45 C46 S5 174.9(3) . . . . ?
O12 C41 C46 C45 -175.5(3) . . . . ?
C42 C41 C46 C45 2.2(5) . . . . ?
O12 C41 C46 S5 8.1(5) . . . . ?
C42 C41 C46 S5 -174.2(3) . . . . ?
C43 C44 C47 C50 -11.4(6) . . . . ?
C45 C44 C47 C50 170.8(4) . . . . ?
C43 C44 C47 C49 110.4(5) . . . . ?
C45 C44 C47 C49 -67.4(5) . . . . ?
C43 C44 C47 C48 -131.8(4) . . . . ?
C45 C44 C47 C48 50.5(5) . . . . ?
C45 C46 S5 O16 161.5(3) . . . . ?
C41 C46 S5 O16 -21.8(3) . . . . ?
C45 C46 S5 O17 34.5(3) . . . . ?
C41 C46 S5 O17 -148.9(3) . . . . ?
C45 C46 S5 C52 -80.0(3) . . . . ?
C41 C46 S5 C52 96.7(3) . . . . ?
O17 S5 O16 Li2 -173.4(3) . . . . ?
C52 S5 O16 Li2 -51.0(3) . . . . ?
C46 S5 O16 Li2 64.3(3) . . . . ?
O17 S5 O16 Li1 103.5(3) . . . . ?
C52 S5 O16 Li1 -134.2(3) . . . . ?
C46 S5 O16 Li1 -18.8(3) . . . . ?
O16 S5 O17 Na1 26.4(4) . . . 4_556 ?
C52 S5 O17 Na1 -97.6(3) . . . 4_556 ?
C46 S5 O17 Na1 149.2(3) . . . 4_556 ?
Li2 O13 C51 C56 146.4(5) . . . . ?
Li4 O13 C51 C56 10.2(7) . . . . ?
Li2 O13 C51 C52 -32.4(7) . . . . ?
Li4 O13 C51 C52 -168.6(4) . . . . ?
O13 C51 C52 C53 179.9(4) . . . . ?
C56 C51 C52 C53 1.0(5) . . . . ?
O13 C51 C52 S5 -2.8(5) . . . . ?
C56 C51 C52 S5 178.2(3) . . . . ?
O16 S5 C52 C53 -138.3(3) . . . . ?
O17 S5 C52 C53 -10.8(4) . . . . ?
C46 S5 C52 C53 104.2(3) . . . . ?
O16 S5 C52 C51 44.3(4) . . . . ?
O17 S5 C52 C51 171.8(3) . . . . ?
C46 S5 C52 C51 -73.2(3) . . . . ?
C51 C52 C53 C54 -1.6(6) . . . . ?
S5 C52 C53 C54 -178.9(3) . . . . ?
C52 C53 C54 C55 0.4(6) . . . . ?
C52 C53 C54 C57 -177.2(4) . . . . ?
C53 C54 C55 C56 1.2(6) . . . . ?
C57 C54 C55 C56 178.9(4) . . . . ?
C54 C55 C56 C51 -1.9(6) . . . . ?
C54 C55 C56 S8 -177.8(3) . . . . ?
O13 C51 C56 C55 -178.2(4) . . . . ?
C52 C51 C56 C55 0.7(6) . . . . ?
O13 C51 C56 S8 -2.5(6) . . . . ?
C52 C51 C56 S8 176.5(3) . . . . ?
C53 C54 C57 C60 111.8(5) . . . . ?
C55 C54 C57 C60 -65.7(5) . . . . ?
C53 C54 C57 C58 -8.7(6) . . . . ?
C55 C54 C57 C58 173.8(4) . . . . ?
C53 C54 C57 C59 -128.2(5) . . . . ?
C55 C54 C57 C59 54.3(6) . . . . ?
C43 C42 S6 O18 -38.5(3) . . . . ?
C41 C42 S6 O18 136.1(3) . . . . ?
C43 C42 S6 C76 69.2(3) . . . . ?
C41 C42 S6 C76 -116.1(3) . . . . ?
C43 C42 S6 Li3 162.2(3) . . . . ?
C41 C42 S6 Li3 -23.2(3) . . . . ?
C42 S6 O18 Na1 -117.5(2) . . . . ?
C76 S6 O18 Na1 139.8(2) . . . . ?
Li3 S6 O18 Na1 -3.5(6) . . . . ?
Li4 O14 C61 C66 166.5(4) . . . . ?
Li4 O14 C61 C62 -12.2(6) . . . . ?
O14 C61 C62 C63 -179.9(4) . . . . ?
C66 C61 C62 C63 1.3(6) . . . . ?
O14 C61 C62 S8 3.9(5) . . . . ?
C66 C61 C62 S8 -174.9(3) . . . . ?
C61 C62 C63 C64 -0.9(6) . . . . ?
S8 C62 C63 C64 175.5(3) . . . . ?
C62 C63 C64 C65 0.2(6) . . . . ?
C62 C63 C64 C67 -178.5(4) . . . . ?
C63 C64 C65 C66 0.0(6) . . . . ?
C67 C64 C65 C66 178.6(4) . . . . ?
C64 C65 C66 C61 0.6(7) . . . . ?
C64 C65 C66 S7 -174.9(3) . . . . ?
O14 C61 C66 C65 -179.9(4) . . . . ?
C62 C61 C66 C65 -1.2(6) . . . . ?
O14 C61 C66 S7 -4.7(6) . . . . ?
C62 C61 C66 S7 174.1(3) . . . . ?
C65 C64 C67 C70 5.0(6) . . . . ?
C63 C64 C67 C70 -176.3(4) . . . . ?
C65 C64 C67 C69 -114.0(5) . . . . ?
C63 C64 C67 C69 64.7(6) . . . . ?
C65 C64 C67 C68 126.5(5) . . . . ?
C63 C64 C67 C68 -54.9(6) . . . . ?
C65 C66 S7 O20 9.5(4) . . . . ?
C61 C66 S7 O20 -166.0(4) . . . . ?
C65 C66 S7 O19 138.5(3) . . . . ?
C61 C66 S7 O19 -37.0(4) . . . . ?
C65 C66 S7 C72 -105.0(3) . . . . ?
C61 C66 S7 C72 79.4(4) . . . . ?
O20 S7 O19 Li5 -46.0(8) . . . . ?
C72 S7 O19 Li5 76.7(7) . . . . ?
C66 S7 O19 Li5 -168.1(7) . . . . ?
Li3 O15 C71 C76 21.9(6) . . . . ?
Li3 O15 C71 C72 -159.0(4) . . . . ?
O15 C71 C72 C73 -175.9(4) . . . . ?
C76 C71 C72 C73 3.3(6) . . . . ?
O15 C71 C72 S7 10.2(6) . . . . ?
C76 C71 C72 S7 -170.6(3) . . . . ?
O20 S7 C72 C73 -5.5(5) . . . . ?
O19 S7 C72 C73 -134.9(4) . . . . ?
C66 S7 C72 C73 108.8(4) . . . . ?
O20 S7 C72 C71 168.7(4) . . . . ?
O19 S7 C72 C71 39.3(4) . . . . ?
C66 S7 C72 C71 -77.0(4) . . . . ?
C71 C72 C73 C74 -1.3(7) . . . . ?
S7 C72 C73 C74 172.9(4) . . . . ?
C72 C73 C74 C75 -1.6(8) . . . . ?
C72 C73 C74 C77 177.1(5) . . . . ?
C73 C74 C75 C76 2.3(7) . . . . ?
C77 C74 C75 C76 -176.3(5) . . . . ?
C74 C75 C76 C71 -0.2(7) . . . . ?
C74 C75 C76 S6 179.9(4) . . . . ?
O15 C71 C76 C75 176.6(4) . . . . ?
C72 C71 C76 C75 -2.6(6) . . . . ?
O15 C71 C76 S6 -3.5(5) . . . . ?
C72 C71 C76 S6 177.3(3) . . . . ?
O18 S6 C76 C75 7.3(4) . . . . ?
C42 S6 C76 C75 -101.2(3) . . . . ?
Li3 S6 C76 C75 173.9(3) . . . . ?
O18 S6 C76 C71 -172.7(3) . . . . ?
C42 S6 C76 C71 78.8(3) . . . . ?
Li3 S6 C76 C71 -6.0(3) . . . . ?
C75 C74 C77 C79X -165(2) . . . . ?
C73 C74 C77 C79X 16(2) . . . . ?
C75 C74 C77 C78X 62.3(15) . . . . ?
C73 C74 C77 C78X -116.3(14) . . . . ?
C75 C74 C77 C79 -127.3(7) . . . . ?
C73 C74 C77 C79 54.1(8) . . . . ?
C75 C74 C77 C80 -1.7(10) . . . . ?
C73 C74 C77 C80 179.7(7) . . . . ?
C75 C74 C77 C78 114.7(7) . . . . ?
C73 C74 C77 C78 -63.9(8) . . . . ?
C75 C74 C77 C80X -50.1(15) . . . . ?
C73 C74 C77 C80X 131.3(15) . . . . ?
C55 C56 S8 O21 142.6(3) . . . . ?
C51 C56 S8 O21 -33.4(4) . . . . ?
C55 C56 S8 O22 14.1(4) . . . . ?
C51 C56 S8 O22 -162.0(3) . . . . ?
C55 C56 S8 C62 -98.9(3) . . . . ?
C51 C56 S8 C62 85.1(3) . . . . ?
C55 C56 S8 Li4 173.5(4) . . . . ?
C51 C56 S8 Li4 -2.5(4) . . . . ?
C63 C62 S8 O21 -142.8(3) . . . . ?
C61 C62 S8 O21 33.6(4) . . . . ?
C63 C62 S8 O22 -15.8(4) . . . . ?
C61 C62 S8 O22 160.6(3) . . . . ?
C63 C62 S8 C56 97.6(3) . . . . ?
C61 C62 S8 C56 -85.9(4) . . . . ?
C63 C62 S8 Li4 -174.3(4) . . . . ?
C61 C62 S8 Li4 2.1(4) . . . . ?
O22 S8 O21 Li4 -179.7(3) . . . . ?
C56 S8 O21 Li4 57.8(4) . . . . ?
C62 S8 O21 Li4 -59.4(4) . . . . ?
C84 O23 C81 C82 -31.4(8) . . . . ?
Li4 O23 C81 C82 175.1(6) . . . . ?
O23 C81 C82 C83 14.3(10) . . . . ?
C81 C82 C83 C84 7.8(10) . . . . ?
C81 O23 C84 C83 37.6(7) . . . . ?
Li4 O23 C84 C83 -166.7(5) . . . . ?
C82 C83 C84 O23 -27.1(8) . . . . ?
O25 Li5 O24 C88 169.6(7) . . . . ?
O7 Li5 O24 C88 49.7(9) . . . . ?
O19 Li5 O24 C88 -77.1(9) . . . . ?
O25X Li5 O24 C88 172.9(9) . . . . ?
S2 Li5 O24 C88 22.0(9) . . . . ?
O25 Li5 O24 C85 -53.4(9) . . . . ?
O7 Li5 O24 C85 -173.3(8) . . . . ?
O19 Li5 O24 C85 59.8(10) . . . . ?
O25X Li5 O24 C85 -50.2(13) . . . . ?
S2 Li5 O24 C85 159.0(7) . . . . ?
C88 O24 C85 C86 -26.4(12) . . . . ?
Li5 O24 C85 C86 -169.1(9) . . . . ?
O24 C85 C86 C87 33.5(15) . . . . ?
C85 C86 C87 C88 -28.9(18) . . . . ?
C85 O24 C88 C87 8.7(11) . . . . ?
Li5 O24 C88 C87 150.7(9) . . . . ?
C86 C87 C88 O24 13.3(16) . . . . ?
O24 Li5 O25 C92 86.3(13) . . . . ?
O7 Li5 O25 C92 -152.8(10) . . . . ?
O19 Li5 O25 C92 -27.3(15) . . . . ?
S2 Li5 O25 C92 -134.1(10) . . . . ?
O24 Li5 O25 C89 -68.0(11) . . . . ?
O7 Li5 O25 C89 52.9(12) . . . . ?
O19 Li5 O25 C89 178.4(10) . . . . ?
S2 Li5 O25 C89 71.5(13) . . . . ?
C92 O25 C89 C90 18.3(15) . . . . ?
Li5 O25 C89 C90 177.8(10) . . . . ?
O25 C89 C90 C91 -35.9(13) . . . . ?
C89X C90 C91 C92 -7(2) . . . . ?
C89 C90 C91 C92 40.0(12) . . . . ?
C89 O25 C92 C91 6.9(13) . . . . ?
Li5 O25 C92 C91 -148.9(10) . . . . ?
C90 C91 C92 O25 -29.0(12) . . . . ?
C90 C91 C92 O25X 11.2(18) . . . . ?
C91 C92 O25X C89X -11(3) . . . . ?
C91 C92 O25X Li5 -122.0(9) . . . . ?
C92 O25X C89X C90 6(3) . . . . ?
Li5 O25X C89X C90 109(2) . . . . ?
C91 C90 C89X O25X 1(3) . . . . ?
C96 O26 C93 C94 4.2(12) . . . . ?
Na1 O26 C93 C94 152.4(8) . . . . ?
O26 C93 C94 C95 18.7(14) . . . . ?
C93 C94 C95 C96 -34.1(16) . . . . ?
C93 O26 C96 C95 -26.1(12) . . . . ?
Na1 O26 C96 C95 -174.7(9) . . . . ?
C94 C95 C96 O26 37.5(15) . . . . ?
C100 O27 C97 C98 -43.3(11) . . . . ?
C10X O27 C97 C98 24.5(12) . . . . ?
Na1 O27 C97 C98 177.3(6) . . . . ?
O27 C97 C98 C99 49.2(9) . . . . ?
O27 C97 C98 C99X 7.6(16) . . . . ?
C97 C98 C99 C100 -34.9(12) . . . . ?
C97 O27 C100 C99 18.2(15) . . . . ?
Na1 O27 C100 C99 168.1(10) . . . . ?
C98 C99 C100 O27 12.1(17) . . . . ?
C97 C98 C99X C10X -38(2) . . . . ?
C98 C99X C10X O27 51(2) . . . . ?
C97 O27 C10X C99X -48.4(16) . . . . ?
Na1 O27 C10X C99X 152.9(13) . . . . ?
C104 O28 C101 C102 -29.7(6) . . . . ?
Na1 O28 C101 C102 105.5(4) . . . . ?
O28 C101 C102 C103 36.8(7) . . . . ?
C101 C102 C103 C104 -30.2(8) . . . . ?
C101 O28 C104 C103 9.9(7) . . . . ?
Na1 O28 C104 C103 -126.1(5) . . . . ?
C102 C103 C104 O28 13.5(8) . . . . ?
C108 O29 C105 C106 1.0(7) . . . . ?
O29 C105 C106 C107 -22.4(8) . . . . ?
C105 C106 C107 C108 35.0(9) . . . . ?
C106 C107 C108 O29 -37.2(10) . . . . ?
C105 O29 C108 C107 22.3(10) . . . . ?
C112 O30 C109 C110 -0.6(7) . . . . ?
O30 C109 C110 C111 -20.4(6) . . . . ?
C109 C110 C111 C112 32.8(6) . . . . ?
C109 O30 C112 C111 22.0(8) . . . . ?
C110 C111 C112 O30 -35.1(7) . . . . ?
C116 O31 C113 C114 22(3) . . . . ?
O31 C113 C114 C115 -12(3) . . . . ?
C113 C114 C115 C116 -2(4) . . . . ?
C113 O31 C116 C115 -24(3) . . . . ?
C114 C115 C116 O31 15(4) . . . . ?
C120 O32 C117 C118 -4.8(10) . . . . ?
O32 C117 C118 C119 26.8(9) . . . . ?
C117 C118 C119 C120 -37.8(8) . . . . ?
C117 O32 C120 C119 -19.6(9) . . . . ?
C118 C119 C120 O32 36.2(8) . . . . ?
C124 O33 C121 C122 29(2) . . . . ?
O33 C121 C122 C123 -33(2) . . . . ?
C121 C122 C123 C124 26(3) . . . . ?
C122 C123 C124 O33 -8(3) . . . . ?
C121 O33 C124 C123 -15(2) . . . . ?

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
_geom_hbond_publ_flag
O3 H3 O4 0.95 1.52 2.445(4) 163.1 . yes
O14 H14 O15 0.84(3) 1.63(3) 2.440(4) 164(6) . yes
C45 H45 O9 0.95 2.53 3.404(5) 152.9 4_556 yes
C85 H85A O6 0.99 2.41 3.285(12) 146.5 4_547 yes
C85 H85B O20 0.99 2.48 3.431(13) 160.3 . yes
C89 H89A S8 0.99 2.93 3.610(9) 126.3 4_547 yes
C90 H90C O5 0.99 2.57 3.454(12) 149.1 4_547 yes
C10X H10O O18 0.99 2.45 3.170(16) 129.1 . yes
C104 H10K O27 0.99 2.61 3.412(8) 138.5 . yes

_refine_diff_density_max         1.166
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.081



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrfuran'
