# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_i41_a
_database_code_depnum_ccdc_archive 'CCDC 2236905'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-04-09 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H17 Li O2'
_chemical_formula_sum            'C8 H17 Li O2'
_chemical_formula_weight         152.15
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   19.3447(15)
_cell_length_b                   19.3447(15)
_cell_length_c                   10.3928(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3889.2(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2412
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.8655.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 3.00 0.00 0.1980
-3.00 2.00 -1.00 0.2580
-2.00 4.00 3.00 0.1960
1.00 -2.00 -2.00 0.2300
1.00 3.00 -1.00 0.1870
1.00 2.00 0.00 0.1920
1.00 1.00 1.00 0.2470
1.00 -1.00 3.00 0.2380
-1.00 -2.00 0.00 0.1280
1.00 -1.00 0.00 0.1440
3.00 -3.00 -1.00 0.1400
0.00 3.00 -1.00 0.1910
1.00 0.00 0.00 0.1780
-4.00 1.00 0.00 0.1980
-3.00 2.00 3.00 0.1920

_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.453
_exptl_crystal_size_min          0.433
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3821
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.116
_diffrn_reflns_theta_max         25.116
_diffrn_reflns_theta_min         2.106
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1341
_reflns_number_total             1711
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+1.8693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1601
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C11, C11B}
3. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C11B)
4. Others
 Fixed Sof: O2(0.6) O3(0.4) H10A(0.4) H10(0.6) C11(0.6) C11B(0.4) H11A(0.6)
 H11B(0.6) H11C(0.6) H11D(0.4) H11E(0.4) C12(0.6) H12A(0.6) H12B(0.6) C13(0.4)
 H13A(0.4) H13B(0.4) H13C(0.4) C14(0.4) H14A(0.4) H14B(0.4) H14C(0.4) C15(0.6)
 H15A(0.6) H15B(0.6) H15C(0.6) C20(0.6) H20A(0.6) H20B(0.6) C21(0.6) H21A(0.6)
 H21B(0.6) H22A(0.6) H22B(0.6) H22C(0.4) H22D(0.4) H23A(0.6) H23B(0.6)
 H23C(0.4) H23D(0.4) C30(0.4) H30A(0.4) H30B(0.4) C31(0.4) H31A(0.4) H31B(0.4)
5.a Ternary CH refined with riding coordinates:
 C10(H10A), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 C11B(H11D,H11E), C12(H12A,H12B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C22(H22C,H22D), C23(H23A,H23B), C23(H23C,H23D), C30(H30A,H30B),
 C31(H31A,H31B)
5.c Idealised Me refined as rotating group:
 C11B(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.46365(6) 0.68468(6) 0.22397(11) 0.0485(4) Uani 1 1 d . . . . .
O2 O 0.3831(7) 0.8235(6) 0.3464(10) 0.060(2) Uani 0.6 1 d . . P A 1
O3 O 0.3757(12) 0.8073(10) 0.3507(19) 0.063(4) Uani 0.4 1 d . . P A 2
C10 C 0.43542(10) 0.63171(11) 0.29666(18) 0.0549(5) Uani 1 1 d . . . . .
H10A H 0.443370 0.642679 0.389518 0.066 Uiso 0.4 1 calc R U P B 2
H10 H 0.445135 0.642672 0.388938 0.066 Uiso 0.6 1 calc R U P C 1
C11 C 0.47032(12) 0.56387(12) 0.2677(2) 0.0718(7) Uani 0.6 1 d . . P D 1
C11B C 0.47032(12) 0.56387(12) 0.2677(2) 0.0718(7) Uani 0.4 1 d . . P D 2
H11A H 0.463851 0.552374 0.176654 0.108 Uiso 0.6 1 calc R U P D 1
H11B H 0.449990 0.527435 0.321190 0.108 Uiso 0.6 1 calc R U P D 1
H11C H 0.519829 0.567649 0.286409 0.108 Uiso 0.6 1 calc R U P D 1
H11D H 0.521184 0.568838 0.272739 0.086 Uiso 0.4 1 calc R U P D 2
H11E H 0.457913 0.547673 0.180336 0.086 Uiso 0.4 1 calc R U P D 2
C12 C 0.3604(5) 0.6326(6) 0.2809(11) 0.072(4) Uani 0.6 1 d . . P D 1
H12A H 0.349052 0.632235 0.188008 0.086 Uiso 0.6 1 calc R U P D 1
H12B H 0.341618 0.675658 0.318449 0.086 Uiso 0.6 1 calc R U P D 1
C13 C 0.3542(6) 0.6212(8) 0.2758(16) 0.047(3) Uani 0.4 1 d . . P D 2
H13A H 0.329999 0.664603 0.294074 0.071 Uiso 0.4 1 calc R U P D 2
H13B H 0.337357 0.585059 0.334101 0.071 Uiso 0.4 1 calc R U P D 2
H13C H 0.345371 0.607395 0.186587 0.071 Uiso 0.4 1 calc R U P D 2
C14 C 0.4443(5) 0.5123(4) 0.3704(10) 0.116(3) Uani 0.4 1 d . . P D 2
H14A H 0.393954 0.507716 0.363667 0.174 Uiso 0.4 1 calc R U P D 2
H14B H 0.456398 0.529403 0.456252 0.174 Uiso 0.4 1 calc R U P D 2
H14C H 0.465950 0.467155 0.356401 0.174 Uiso 0.4 1 calc R U P D 2
C15 C 0.3231(2) 0.5644(2) 0.3522(4) 0.0691(11) Uani 0.6 1 d . . P D 1
H15A H 0.342761 0.521596 0.317361 0.104 Uiso 0.6 1 calc R U P D 1
H15B H 0.273180 0.565248 0.335671 0.104 Uiso 0.6 1 calc R U P D 1
H15C H 0.331373 0.566370 0.445097 0.104 Uiso 0.6 1 calc R U P D 1
C20 C 0.4094(4) 0.8181(4) 0.4796(10) 0.0572(18) Uani 0.6 1 d . . P A 1
H20A H 0.391913 0.775547 0.521372 0.069 Uiso 0.6 1 calc R U P A 1
H20B H 0.460576 0.816919 0.480104 0.069 Uiso 0.6 1 calc R U P A 1
C21 C 0.3856(2) 0.8759(3) 0.5430(4) 0.0704(11) Uani 0.6 1 d . . P A 1
H21A H 0.414208 0.917002 0.523415 0.084 Uiso 0.6 1 calc R U P A 1
H21B H 0.384306 0.868668 0.637251 0.084 Uiso 0.6 1 calc R U P A 1
C22 C 0.31087(13) 0.88311(13) 0.4856(2) 0.0693(6) Uani 1 1 d . . . . .
H22A H 0.276930 0.856722 0.537261 0.083 Uiso 0.6 1 calc R U P A 1
H22B H 0.296397 0.932163 0.482233 0.083 Uiso 0.6 1 calc R U P A 1
H22C H 0.329622 0.930653 0.490549 0.083 Uiso 0.4 1 calc R U P A 2
H22D H 0.262340 0.882901 0.515811 0.083 Uiso 0.4 1 calc R U P A 2
C23 C 0.31756(11) 0.85335(12) 0.3525(2) 0.0627(6) Uani 1 1 d . . . . .
H23A H 0.281358 0.818129 0.337163 0.075 Uiso 0.6 1 calc R U P A 1
H23B H 0.312897 0.890174 0.286867 0.075 Uiso 0.6 1 calc R U P A 1
H23C H 0.274902 0.827979 0.329256 0.075 Uiso 0.4 1 calc R U P A 2
H23D H 0.324484 0.890952 0.289126 0.075 Uiso 0.4 1 calc R U P A 2
C30 C 0.3990(8) 0.7946(8) 0.4694(15) 0.093(5) Uani 0.4 1 d . . P A 2
H30A H 0.447561 0.810120 0.478506 0.112 Uiso 0.4 1 calc R U P A 2
H30B H 0.396614 0.744577 0.488999 0.112 Uiso 0.4 1 calc R U P A 2
C31 C 0.3532(4) 0.8342(4) 0.5564(6) 0.0782(18) Uani 0.4 1 d . . P A 2
H31A H 0.322956 0.801811 0.603920 0.094 Uiso 0.4 1 calc R U P A 2
H31B H 0.381713 0.859492 0.620079 0.094 Uiso 0.4 1 calc R U P A 2
Li1 Li 0.44220(16) 0.78192(16) 0.2115(3) 0.0498(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.385(2) . ?
O1 Li1 1.935(3) 12_766 ?
O1 Li1 1.937(3) 6_564 ?
O1 Li1 1.931(3) . ?
O2 C20 1.479(14) . ?
O2 C23 1.394(14) . ?
O2 Li1 1.980(12) . ?
O3 C23 1.44(2) . ?
O3 C30 1.34(3) . ?
O3 Li1 2.00(2) . ?
C10 H10A 1.0000 . ?
C10 H10 1.0000 . ?
C10 C11 1.506(3) . ?
C10 C11B 1.506(3) . ?
C10 C12 1.460(10) . ?
C10 C13 1.600(13) . ?
C11B C14 1.545(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C15 1.677(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.378(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.569(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.504(3) . ?
C22 C31 1.452(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.479(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
Li1 Li1 2.555(6) 6_564 ?
Li1 Li1 2.549(5) 12_766 ?
Li1 Li1 2.549(5) 15_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
C10 O1 Li1 132.27(15) . . ?
C10 O1 Li1 130.83(14) . 6_564 ?
C10 O1 Li1 128.05(15) . 12_766 ?
Li1 O1 Li1 82.34(14) 12_766 6_564 ?
Li1 O1 Li1 82.68(14) . 6_564 ?
Li1 O1 Li1 82.50(14) . 12_766 ?
C20 O2 Li1 115.8(8) . . ?
C23 O2 C20 107.5(8) . . ?
C23 O2 Li1 136.5(7) . . ?
C23 O3 Li1 131.8(13) . . ?
C30 O3 C23 111.5(16) . . ?
C30 O3 Li1 114.0(16) . . ?
O1 C10 H10A 108.0 . . ?
O1 C10 H10 107.0 . . ?
O1 C10 C11 111.03(16) . . ?
O1 C10 C11B 111.03(16) . . ?
O1 C10 C12 108.8(4) . . ?
O1 C10 C13 114.1(5) . . ?
C11 C10 H10 107.0 . . ?
C11B C10 H10A 108.0 . . ?
C11B C10 C13 107.6(6) . . ?
C12 C10 H10 107.0 . . ?
C12 C10 C11 115.6(5) . . ?
C13 C10 H10A 108.0 . . ?
C10 C11B C14 106.1(4) . . ?
C10 C12 H12A 109.3 . . ?
C10 C12 H12B 109.3 . . ?
C10 C12 C15 111.7(6) . . ?
H12A C12 H12B 107.9 . . ?
C15 C12 H12A 109.3 . . ?
C15 C12 H12B 109.3 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11B C14 H14A 109.5 . . ?
C11B C14 H14B 109.5 . . ?
C11B C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C20 H20A 110.5 . . ?
O2 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
C21 C20 O2 106.0(7) . . ?
C21 C20 H20A 110.5 . . ?
C21 C20 H20B 110.5 . . ?
C20 C21 H21A 111.5 . . ?
C20 C21 H21B 111.5 . . ?
C20 C21 C22 101.5(4) . . ?
H21A C21 H21B 109.3 . . ?
C22 C21 H21A 111.5 . . ?
C22 C21 H21B 111.5 . . ?
C21 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
H22C C22 H22D 109.6 . . ?
C23 C22 C21 103.7(2) . . ?
C23 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C23 C22 H22C 111.8 . . ?
C23 C22 H22D 111.8 . . ?
C31 C22 H22C 111.8 . . ?
C31 C22 H22D 111.8 . . ?
C31 C22 C23 99.7(3) . . ?
O2 C23 C22 106.2(5) . . ?
O2 C23 H23A 110.5 . . ?
O2 C23 H23B 110.5 . . ?
O3 C23 C22 108.5(8) . . ?
O3 C23 H23C 110.0 . . ?
O3 C23 H23D 110.0 . . ?
C22 C23 H23A 110.5 . . ?
C22 C23 H23B 110.5 . . ?
C22 C23 H23C 110.0 . . ?
C22 C23 H23D 110.0 . . ?
H23A C23 H23B 108.7 . . ?
H23C C23 H23D 108.4 . . ?
O3 C30 H30A 110.6 . . ?
O3 C30 H30B 110.6 . . ?
O3 C30 C31 105.5(14) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
C22 C31 C30 111.4(7) . . ?
C22 C31 H31A 109.3 . . ?
C22 C31 H31B 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
O1 Li1 O1 96.81(14) . 6_564 ?
O1 Li1 O1 97.25(14) . 15_565 ?
O1 Li1 O1 97.04(14) 15_565 6_564 ?
O1 Li1 O2 118.2(4) . . ?
O1 Li1 O2 130.1(4) 15_565 . ?
O1 Li1 O2 111.1(4) 6_564 . ?
O1 Li1 O3 131.5(7) 15_565 . ?
O1 Li1 O3 118.4(6) 6_564 . ?
O1 Li1 O3 109.2(6) . . ?
O1 Li1 Li1 95.01(9) 15_565 6_564 ?
O1 Li1 Li1 95.14(10) 6_564 12_766 ?
O1 Li1 Li1 48.82(8) . 12_766 ?
O1 Li1 Li1 48.80(8) 6_564 15_565 ?
O1 Li1 Li1 48.56(11) 6_564 6_564 ?
O1 Li1 Li1 48.87(13) 15_565 12_766 ?
O1 Li1 Li1 95.30(10) . 15_565 ?
O1 Li1 Li1 48.77(11) . 6_564 ?
O1 Li1 Li1 48.68(13) 15_565 15_565 ?
O2 Li1 Li1 152.8(4) . 12_766 ?
O2 Li1 Li1 134.6(4) . 6_564 ?
O2 Li1 Li1 144.4(4) . 15_565 ?
O3 Li1 Li1 154.4(6) . 15_565 ?
O3 Li1 Li1 143.6(6) . 12_766 ?
O3 Li1 Li1 133.0(6) . 6_564 ?
Li1 Li1 Li1 59.92(7) 15_565 6_564 ?
Li1 Li1 Li1 59.92(7) 12_766 6_564 ?
Li1 Li1 Li1 60.15(13) 12_766 15_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 C10 C11B C14 170.0(4) . . . . ?
O1 C10 C12 C15 173.4(5) . . . . ?
O2 C20 C21 C22 38.8(8) . . . . ?
O3 C30 C31 C22 -12.5(16) . . . . ?
C11 C10 C12 C15 47.7(8) . . . . ?
C13 C10 C11B C14 -64.6(7) . . . . ?
C20 O2 C23 C22 14.2(9) . . . . ?
C20 C21 C22 C23 -29.8(5) . . . . ?
C21 C22 C23 O2 8.8(6) . . . . ?
C23 O2 C20 C21 -35.6(10) . . . . ?
C23 O3 C30 C31 0.5(19) . . . . ?
C23 C22 C31 C30 17.8(9) . . . . ?
C30 O3 C23 C22 11.0(17) . . . . ?
C31 C22 C23 O3 -17.0(9) . . . . ?
Li1 O1 C10 C11 59.4(2) 12_766 . . . ?
Li1 O1 C10 C11 178.53(18) . . . . ?
Li1 O1 C10 C11 -57.6(3) 6_564 . . . ?
Li1 O1 C10 C11B 178.53(18) . . . . ?
Li1 O1 C10 C11B 59.4(2) 12_766 . . . ?
Li1 O1 C10 C11B -57.6(3) 6_564 . . . ?
Li1 O1 C10 C12 174.1(5) 6_564 . . . ?
Li1 O1 C10 C12 50.2(6) . . . . ?
Li1 O1 C10 C12 -69.0(6) 12_766 . . . ?
Li1 O1 C10 C13 -179.3(7) 6_564 . . . ?
Li1 O1 C10 C13 56.8(7) . . . . ?
Li1 O1 C10 C13 -62.4(7) 12_766 . . . ?
Li1 O2 C20 C21 149.0(7) . . . . ?
Li1 O2 C23 C22 -171.8(9) . . . . ?
Li1 O3 C23 C22 -148.8(13) . . . . ?
Li1 O3 C30 C31 164.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 2236906'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-04-09 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H17 Li O S'
_chemical_formula_sum            'C8 H17 Li O S'
_chemical_formula_weight         168.21
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1843(17)
_cell_length_b                   11.066(3)
_cell_length_c                   13.037(3)
_cell_angle_alpha                113.372(7)
_cell_angle_beta                 102.438(7)
_cell_angle_gamma                98.398(8)
_cell_volume                     1022.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6553
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1164 before and 0.0849 after correction.
The Ratio of minimum to maximum transmission is 0.7111.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18312
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.863
_diffrn_reflns_theta_min         2.638
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2927
_reflns_number_total             3884
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+0.7748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1221
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C103) = Uanis(C104)
3. Others
 Fixed Sof: H24A(0.75) H24B(0.75) H24C(0.75) H24D(0.25) H24E(0.25) H24F(0.25)
 H10G(0.8) H10H(0.8) H10I(0.2) H10J(0.2) C21(0.75) H21A(0.75) H21B(0.75)
 H21C(0.75) C23(0.75) H23(0.75) C26(0.75) H26A(0.75) H26B(0.75) C104(0.8)
 H10K(0.8) H10L(0.8) C20(0.25) H20I(0.25) H20J(0.25) H20K(0.25) C22(0.25)
 H22(0.25) C25(0.25) H25A(0.25) H25B(0.25) C103(0.2) H10M(0.2) H10N(0.2)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C23(H23), C22(H22)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C100(H10E,H10F), C101(H10C,H10D), C102(H10G,H10H), C102(H10I,
 H10J), C200(H20A,H20B), C201(H20G,H20H), C202(H20E,H20F), C203(H20C,H20D),
 C26(H26A,H26B), C104(H10K,H10L), C25(H25A,H25B), C103(H10M,H10N)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C24(H24D,H24E,
 H24F), C21(H21A,H21B,H21C), C20(H20I,H20J,H20K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.68610(9) 0.52669(6) 0.63525(5) 0.02121(17) Uani 1 1 d . . . . .
S2 S 0.20055(9) 0.60886(7) 0.63944(6) 0.02867(19) Uani 1 1 d . . . . .
O1 O 0.9788(3) 0.28722(19) 0.59598(18) 0.0400(5) Uani 1 1 d . . . . .
O2 O 0.5711(2) 0.81660(17) 0.62038(16) 0.0270(4) Uani 1 1 d . . . . .
C10 C 0.6383(4) 0.4650(3) 0.7390(2) 0.0254(6) Uani 1 1 d . . . . .
H10A H 0.524242 0.478042 0.748069 0.031 Uiso 1 1 calc R U . . .
H10B H 0.629317 0.366005 0.705868 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7731(4) 0.5355(3) 0.8601(2) 0.0261(6) Uani 1 1 d . . . . .
H11 H 0.889679 0.530307 0.849317 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7381(5) 0.4611(3) 0.9330(3) 0.0468(9) Uani 1 1 d . . . . .
H12A H 0.622685 0.462508 0.942527 0.070 Uiso 1 1 calc R U . . .
H12B H 0.825424 0.506585 1.010201 0.070 Uiso 1 1 calc R U . . .
H12C H 0.743560 0.366508 0.893089 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7768(4) 0.6849(3) 0.9240(2) 0.0388(8) Uani 1 1 d . . . . .
H13A H 0.804112 0.731979 0.877627 0.058 Uiso 1 1 calc R U . . .
H13B H 0.865422 0.726625 1.000551 0.058 Uiso 1 1 calc R U . . .
H13C H 0.663335 0.692362 0.934937 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2891(5) 0.7498(3) 0.9247(3) 0.0470(9) Uani 1 1 d . . . . .
H24A H 0.176510 0.737147 0.939012 0.070 Uiso 0.75 1 calc R U P A 1
H24B H 0.381332 0.795924 0.999718 0.070 Uiso 0.75 1 calc R U P A 1
H24C H 0.305985 0.660744 0.878030 0.070 Uiso 0.75 1 calc R U P A 1
H24D H 0.331661 0.678204 0.873068 0.070 Uiso 0.25 1 calc R U P B 2
H24E H 0.221161 0.712294 0.963653 0.070 Uiso 0.25 1 calc R U P B 2
H24F H 0.387585 0.824592 0.983797 0.070 Uiso 0.25 1 calc R U P B 2
C100 C 1.0696(4) 0.3172(3) 0.7143(3) 0.0377(7) Uani 1 1 d . . . . .
H10E H 0.986815 0.308462 0.757840 0.045 Uiso 1 1 calc R U . . .
H10F H 1.146025 0.410994 0.755924 0.045 Uiso 1 1 calc R U . . .
C101 C 1.1749(4) 0.2140(3) 0.7037(3) 0.0421(8) Uani 1 1 d . . . . .
H10C H 1.108210 0.130506 0.701699 0.050 Uiso 1 1 calc R U . . .
H10D H 1.283673 0.252227 0.769452 0.050 Uiso 1 1 calc R U . . .
C102 C 1.2115(4) 0.1848(4) 0.5885(3) 0.0450(8) Uani 1 1 d . . . . .
H10G H 1.323463 0.244817 0.600978 0.054 Uiso 0.8 1 calc R U P C 1
H10H H 1.214845 0.088642 0.548128 0.054 Uiso 0.8 1 calc R U P C 1
H10I H 1.338053 0.204647 0.601074 0.054 Uiso 0.2 1 calc R U P D 2
H10J H 1.159825 0.087357 0.533110 0.054 Uiso 0.2 1 calc R U P D 2
C200 C 0.7203(4) 0.8950(3) 0.7213(2) 0.0318(7) Uani 1 1 d . . . . .
H20A H 0.825248 0.866514 0.705790 0.038 Uiso 1 1 calc R U . . .
H20B H 0.703747 0.882970 0.789965 0.038 Uiso 1 1 calc R U . . .
C201 C 0.7371(4) 1.0409(3) 0.7427(3) 0.0432(8) Uani 1 1 d . . . . .
H20G H 0.800985 1.063841 0.693713 0.052 Uiso 1 1 calc R U . . .
H20H H 0.796022 1.104509 0.826209 0.052 Uiso 1 1 calc R U . . .
C202 C 0.5502(4) 1.0434(3) 0.7070(3) 0.0437(8) Uani 1 1 d . . . . .
H20E H 0.538703 1.118677 0.685399 0.052 Uiso 1 1 calc R U . . .
H20F H 0.497756 1.053053 0.770603 0.052 Uiso 1 1 calc R U . . .
C203 C 0.4681(4) 0.9061(3) 0.6020(3) 0.0331(7) Uani 1 1 d . . . . .
H20C H 0.346491 0.871968 0.597022 0.040 Uiso 1 1 calc R U . . .
H20D H 0.469968 0.912684 0.528718 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2569(7) 0.9718(7) 0.9284(6) 0.0398(16) Uani 0.75 1 d . . P E 1
H21A H 0.259832 1.028050 0.886329 0.060 Uiso 0.75 1 calc R U P E 1
H21B H 0.344709 1.019979 1.005326 0.060 Uiso 0.75 1 calc R U P E 1
H21C H 0.142085 0.953941 0.938600 0.060 Uiso 0.75 1 calc R U P E 1
C23 C 0.2945(5) 0.8367(3) 0.8579(3) 0.0214(8) Uani 0.75 1 d . . P E 1
H23 H 0.411399 0.854310 0.847034 0.026 Uiso 0.75 1 calc R U P E 1
C26 C 0.1552(6) 0.7615(5) 0.7379(5) 0.0211(11) Uani 0.75 1 d . . P E 1
H26A H 0.146368 0.824102 0.700956 0.025 Uiso 0.75 1 calc R U P E 1
H26B H 0.041877 0.736061 0.749458 0.025 Uiso 0.75 1 calc R U P E 1
C104 C 1.0649(7) 0.2131(4) 0.5190(4) 0.0454(13) Uani 0.8 1 d . . P F 1
H10K H 1.109201 0.266652 0.480835 0.054 Uiso 0.8 1 calc R U P F 1
H10L H 0.983668 0.126438 0.457335 0.054 Uiso 0.8 1 calc R U P F 1
C20 C 0.172(2) 0.959(2) 0.9219(17) 0.038(4) Uani 0.25 1 d . . P E 2
H20I H 0.292984 1.010466 0.962160 0.057 Uiso 0.25 1 calc R U P E 2
H20J H 0.111184 0.963168 0.980049 0.057 Uiso 0.25 1 calc R U P E 2
H20K H 0.116268 0.998515 0.872870 0.057 Uiso 0.25 1 calc R U P E 2
C22 C 0.162(3) 0.8090(14) 0.8443(12) 0.050(4) Uani 0.25 1 d . . P E 2
H22 H 0.040087 0.752244 0.812341 0.060 Uiso 0.25 1 calc R U P E 2
C25 C 0.236(2) 0.792(2) 0.7533(16) 0.031(4) Uani 0.25 1 d . . P E 2
H25A H 0.361899 0.833859 0.788422 0.037 Uiso 0.25 1 calc R U P E 2
H25B H 0.187979 0.843395 0.712097 0.037 Uiso 0.25 1 calc R U P E 2
C103 C 1.141(3) 0.266(2) 0.5421(19) 0.0454(13) Uani 0.2 1 d . . P F 2
H10M H 1.100478 0.218859 0.455392 0.054 Uiso 0.2 1 calc R U P F 2
H10N H 1.225310 0.353828 0.568472 0.054 Uiso 0.2 1 calc R U P F 2
Li1 Li 0.9193(6) 0.4438(5) 0.5693(4) 0.0303(10) Uani 1 1 d . . . . .
Li2 Li 0.4592(6) 0.6268(4) 0.5773(4) 0.0260(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C10 1.825(3) . ?
S1 Li1 2.411(5) . ?
S1 Li2 2.430(4) . ?
S1 Li2 2.497(4) 2_666 ?
S2 C26 1.819(6) . ?
S2 C25 1.91(2) . ?
S2 Li1 2.452(5) 1_455 ?
S2 Li1 2.476(5) 2_666 ?
S2 Li2 2.433(5) . ?
O1 C100 1.439(4) . ?
O1 C104 1.413(5) . ?
O1 C103 1.63(2) . ?
O1 Li1 2.003(5) . ?
O2 C200 1.438(3) . ?
O2 C203 1.447(3) . ?
O2 Li2 1.961(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.529(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.528(4) . ?
C11 C13 1.520(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C24 C23 1.534(4) . ?
C24 C22 1.697(14) . ?
C100 H10E 0.9900 . ?
C100 H10F 0.9900 . ?
C100 C101 1.510(4) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.512(4) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C102 H10J 0.9900 . ?
C102 C104 1.491(5) . ?
C102 C103 1.39(2) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C200 C201 1.505(4) . ?
C201 H20G 0.9900 . ?
C201 H20H 0.9900 . ?
C201 C202 1.507(5) . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C202 C203 1.513(4) . ?
C203 H20C 0.9900 . ?
C203 H20D 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C23 1.530(8) . ?
C23 H23 1.0000 . ?
C23 C26 1.537(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C20 H20I 0.9800 . ?
C20 H20J 0.9800 . ?
C20 H20K 0.9800 . ?
C20 C22 1.54(2) . ?
C22 H22 1.0000 . ?
C22 C25 1.40(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C103 H10M 0.9900 . ?
C103 H10N 0.9900 . ?
Li1 Li1 2.982(9) 2_766 ?
Li1 Li2 3.069(7) 2_666 ?
Li2 Li2 3.003(8) 2_666 ?

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
C10 S1 Li1 110.13(14) . . ?
C10 S1 Li2 109.70(14) . . ?
C10 S1 Li2 116.96(13) . 2_666 ?
Li1 S1 Li2 138.63(15) . . ?
Li1 S1 Li2 77.37(15) . 2_666 ?
Li2 S1 Li2 75.10(16) . 2_666 ?
C26 S2 Li1 100.73(19) . 1_455 ?
C26 S2 Li1 112.6(2) . 2_666 ?
C26 S2 Li2 119.96(19) . . ?
C25 S2 Li2 101.4(5) . . ?
Li1 S2 Li1 74.46(17) 1_455 2_666 ?
Li2 S2 Li1 137.00(15) . 1_455 ?
Li2 S2 Li1 77.36(15) . 2_666 ?
C100 O1 C103 97.5(8) . . ?
C100 O1 Li1 116.5(2) . . ?
C104 O1 C100 109.6(2) . . ?
C104 O1 Li1 113.5(3) . . ?
C103 O1 Li1 102.2(8) . . ?
C200 O2 C203 109.31(19) . . ?
C200 O2 Li2 121.94(19) . . ?
C203 O2 Li2 120.2(2) . . ?
S1 C10 H10A 108.7 . . ?
S1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 S1 114.25(19) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C10 C11 H11 108.1 . . ?
C12 C11 C10 110.0(2) . . ?
C12 C11 H11 108.1 . . ?
C13 C11 C10 111.9(2) . . ?
C13 C11 H11 108.1 . . ?
C13 C11 C12 110.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C22 C24 H24D 109.5 . . ?
C22 C24 H24E 109.5 . . ?
C22 C24 H24F 109.5 . . ?
O1 C100 H10E 110.6 . . ?
O1 C100 H10F 110.6 . . ?
O1 C100 C101 105.5(2) . . ?
H10E C100 H10F 108.8 . . ?
C101 C100 H10E 110.6 . . ?
C101 C100 H10F 110.6 . . ?
C100 C101 H10C 111.2 . . ?
C100 C101 H10D 111.2 . . ?
C100 C101 C102 103.1(2) . . ?
H10C C101 H10D 109.1 . . ?
C102 C101 H10C 111.2 . . ?
C102 C101 H10D 111.2 . . ?
C101 C102 H10G 110.8 . . ?
C101 C102 H10H 110.8 . . ?
C101 C102 H10I 109.9 . . ?
C101 C102 H10J 109.9 . . ?
H10G C102 H10H 108.9 . . ?
H10I C102 H10J 108.3 . . ?
C104 C102 C101 104.6(3) . . ?
C104 C102 H10G 110.8 . . ?
C104 C102 H10H 110.8 . . ?
C103 C102 C101 109.1(10) . . ?
C103 C102 H10I 109.9 . . ?
C103 C102 H10J 109.9 . . ?
O2 C200 H20A 110.6 . . ?
O2 C200 H20B 110.6 . . ?
O2 C200 C201 105.5(2) . . ?
H20A C200 H20B 108.8 . . ?
C201 C200 H20A 110.6 . . ?
C201 C200 H20B 110.6 . . ?
C200 C201 H20G 111.4 . . ?
C200 C201 H20H 111.4 . . ?
C200 C201 C202 101.9(2) . . ?
H20G C201 H20H 109.3 . . ?
C202 C201 H20G 111.4 . . ?
C202 C201 H20H 111.4 . . ?
C201 C202 H20E 111.2 . . ?
C201 C202 H20F 111.2 . . ?
C201 C202 C203 102.7(2) . . ?
H20E C202 H20F 109.1 . . ?
C203 C202 H20E 111.2 . . ?
C203 C202 H20F 111.2 . . ?
O2 C203 C202 105.6(2) . . ?
O2 C203 H20C 110.6 . . ?
O2 C203 H20D 110.6 . . ?
C202 C203 H20C 110.6 . . ?
C202 C203 H20D 110.6 . . ?
H20C C203 H20D 108.7 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
C24 C23 H23 109.8 . . ?
C24 C23 C26 109.6(3) . . ?
C21 C23 C24 108.8(4) . . ?
C21 C23 H23 109.8 . . ?
C21 C23 C26 109.0(4) . . ?
C26 C23 H23 109.8 . . ?
S2 C26 H26A 109.0 . . ?
S2 C26 H26B 109.0 . . ?
C23 C26 S2 113.0(3) . . ?
C23 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
O1 C104 C102 108.3(3) . . ?
O1 C104 H10K 110.0 . . ?
O1 C104 H10L 110.0 . . ?
C102 C104 H10K 110.0 . . ?
C102 C104 H10L 110.0 . . ?
H10K C104 H10L 108.4 . . ?
H20I C20 H20J 109.5 . . ?
H20I C20 H20K 109.5 . . ?
H20J C20 H20K 109.5 . . ?
C22 C20 H20I 109.5 . . ?
C22 C20 H20J 109.5 . . ?
C22 C20 H20K 109.5 . . ?
C24 C22 H22 110.4 . . ?
C20 C22 C24 109.3(12) . . ?
C20 C22 H22 110.4 . . ?
C25 C22 C24 102.5(12) . . ?
C25 C22 C20 113.6(15) . . ?
C25 C22 H22 110.4 . . ?
S2 C25 H25A 108.2 . . ?
S2 C25 H25B 108.2 . . ?
C22 C25 S2 116.4(13) . . ?
C22 C25 H25A 108.2 . . ?
C22 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
O1 C103 H10M 111.4 . . ?
O1 C103 H10N 111.4 . . ?
C102 C103 O1 101.9(15) . . ?
C102 C103 H10M 111.4 . . ?
C102 C103 H10N 111.4 . . ?
H10M C103 H10N 109.2 . . ?
S1 Li1 S2 117.58(18) . 1_655 ?
S1 Li1 S2 97.52(17) . 2_666 ?
S1 Li1 Li1 119.3(2) . 2_766 ?
S1 Li1 Li2 52.56(12) . 2_666 ?
S2 Li1 S2 105.55(17) 1_655 2_666 ?
S2 Li1 Li1 52.39(14) 2_666 2_766 ?
S2 Li1 Li1 53.15(15) 1_655 2_766 ?
S2 Li1 Li2 142.8(2) 1_655 2_666 ?
S2 Li1 Li2 50.69(12) 2_666 2_666 ?
O1 Li1 S1 117.8(2) . . ?
O1 Li1 S2 114.4(2) . 2_666 ?
O1 Li1 S2 103.7(2) . 1_655 ?
O1 Li1 Li1 122.6(3) . 2_766 ?
O1 Li1 Li2 112.2(2) . 2_666 ?
Li1 Li1 Li2 97.4(2) 2_766 2_666 ?
S1 Li2 S1 104.90(16) . 2_666 ?
S1 Li2 S2 119.95(17) . . ?
S1 Li2 Li1 143.02(19) . 2_666 ?
S1 Li2 Li1 50.07(12) 2_666 2_666 ?
S1 Li2 Li2 51.45(13) 2_666 2_666 ?
S1 Li2 Li2 53.45(13) . 2_666 ?
S2 Li2 S1 96.42(16) . 2_666 ?
S2 Li2 Li1 51.95(12) . 2_666 ?
S2 Li2 Li2 119.8(2) . 2_666 ?
O2 Li2 S1 106.8(2) . . ?
O2 Li2 S1 117.3(2) . 2_666 ?
O2 Li2 S2 111.62(19) . . ?
O2 Li2 Li1 109.18(19) . 2_666 ?
O2 Li2 Li2 127.9(3) . 2_666 ?
Li2 Li2 Li1 96.5(2) 2_666 2_666 ?

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
S1 C10 C11 C12 -170.46(19) . . . . ?
S1 C10 C11 C13 66.4(3) . . . . ?
O1 C100 C101 C102 29.5(3) . . . . ?
O2 C200 C201 C202 34.4(3) . . . . ?
C24 C23 C26 S2 -67.9(4) . . . . ?
C24 C22 C25 S2 71.0(14) . . . . ?
C100 O1 C104 C102 4.0(4) . . . . ?
C100 O1 C103 C102 45.2(11) . . . . ?
C100 C101 C102 C104 -26.8(4) . . . . ?
C100 C101 C102 C103 2.0(10) . . . . ?
C101 C102 C104 O1 14.9(4) . . . . ?
C101 C102 C103 O1 -28.3(12) . . . . ?
C200 O2 C203 C202 -7.0(3) . . . . ?
C200 C201 C202 C203 -37.8(3) . . . . ?
C201 C202 C203 O2 28.3(3) . . . . ?
C203 O2 C200 C201 -17.4(3) . . . . ?
C21 C23 C26 S2 173.1(4) . . . . ?
C104 O1 C100 C101 -21.4(4) . . . . ?
C20 C22 C25 S2 -171.2(12) . . . . ?
C103 O1 C100 C101 -44.3(8) . . . . ?
Li1 S1 C10 C11 73.8(2) . . . . ?
Li1 S2 C26 C23 -150.5(3) 2_666 . . . ?
Li1 S2 C26 C23 132.0(3) 1_455 . . . ?
Li1 O1 C100 C101 -151.9(2) . . . . ?
Li1 O1 C104 C102 136.1(3) . . . . ?
Li1 O1 C103 C102 164.4(9) . . . . ?
Li2 S1 C10 C11 159.52(19) 2_666 . . . ?
Li2 S1 C10 C11 -117.6(2) . . . . ?
Li2 S2 C26 C23 -62.5(4) . . . . ?
Li2 O2 C200 C201 -165.3(2) . . . . ?
Li2 O2 C203 C202 141.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_compound_source        THF
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
