#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:20:33 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568827.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568827
loop_
_publ_author_name
'Deglmann, Peter'
'Machleit, Sara'
'Gallizioli, Cesare'
'Rupf, Susanne M.'
'Plajer, Alex J.'
_publ_section_title
;
 Lithium catalysed sequence selective ring opening terpolymerisation: a
 mechanistic study
;
_journal_issue                   10
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              2937
_journal_page_last               2945
_journal_paper_doi               10.1039/D3CY00301A
_journal_volume                  13
_journal_year                    2023
_chemical_compound_source        THF
_chemical_formula_moiety         'C8 H17 Li O S'
_chemical_formula_sum            'C8 H17 Li O S'
_chemical_formula_weight         168.21
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-18
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-01-18 deposited with the CCDC.	2023-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                113.372(7)
_cell_angle_beta                 102.438(7)
_cell_angle_gamma                98.398(8)
_cell_formula_units_Z            4
_cell_length_a                   8.1843(17)
_cell_length_b                   11.066(3)
_cell_length_c                   13.037(3)
_cell_measurement_reflns_used    6553
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.91
_cell_volume                     1022.5(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      100
_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_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       needle
_exptl_crystal_F_000             368
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.061
_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_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0535
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2927
_reflns_number_total             3884
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy00301a2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 1568826--1568827.cif.'
_cod_database_code               1568827
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.859
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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'
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_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_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) . . . . ?
