#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:25:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179789 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008581.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_7008581
loop_
_publ_author_name
'MacDougall, Dugald J.'
'Kennedy, Alan R.'
'Noll, Bruce C.'
'Henderson, Kenneth W.'
_publ_section_title
;
 Synthesis of mono- and geminal dimetalated carbanions of
 bis(phenylsulfonyl)methane using alkali metal bases and structural
 comparisons with lithiated bis(phenylsulfonyl)imides.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2084
_journal_page_last               2091
_journal_paper_doi               10.1039/b504730g
_journal_year                    2005
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'C32 H36 Li2 N2 O10 S4'
_chemical_formula_sum            'C32 H36 Li2 N2 O10 S4'
_chemical_formula_weight         750.75
_chemical_name_common
'Lithium bis(phenylsulfonyl)imide THF solvate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.697(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8793(7)
_cell_length_b                   9.3620(6)
_cell_length_c                   34.239(2)
_cell_measurement_reflns_used    7610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      2.387
_cell_volume                     3475.6(4)
_computing_cell_refinement       'SMART/SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2001; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            36012
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens KFFMO2K-90'
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.9504
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_recrystallization_method 'Slow cooling of a hot THF solution'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0602P)²+2.8021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                7668
_reflns_number_total             8630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504730g.txt
_cod_data_source_block           kwh0603m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7008581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.2288(3) 0.6187(3) 0.08716(9) 0.0211(6) Uani 1 1 d . . .
Li2 Li 0.7290(3) 0.9115(3) 0.08406(10) 0.0240(6) Uani 1 1 d . . .
O1 O 0.09542(11) 0.74827(14) 0.07098(3) 0.0199(2) Uani 1 1 d . . .
O2 O -0.10747(11) 0.85161(14) 0.07713(4) 0.0212(3) Uani 1 1 d . . .
O3 O 0.19866(11) 0.61044(13) 0.14165(3) 0.0196(2) Uani 1 1 d . . .
O4 O 0.03078(12) 0.52714(13) 0.17986(4) 0.0222(3) Uani 1 1 d . . .
O5 O 0.59222(11) 0.78315(14) 0.07002(4) 0.0216(3) Uani 1 1 d . . .
O6 O 0.38964(11) 0.68207(14) 0.07784(4) 0.0220(3) Uani 1 1 d . B .
O7 O 0.69828(11) 0.92823(13) 0.13890(4) 0.0214(3) Uani 1 1 d . . .
O8 O 0.53250(12) 1.01664(13) 0.17739(4) 0.0240(3) Uani 1 1 d . B .
O9 O 0.20523(11) 0.44704(14) 0.05798(4) 0.0235(3) Uani 1 1 d . . .
O10 O 0.70038(13) 1.06982(17) 0.04960(5) 0.0424(4) Uani 1 1 d . . .
N1 N -0.01636(12) 0.71899(15) 0.13279(4) 0.0167(3) Uani 1 1 d . . .
N2 N 0.48341(12) 0.81998(15) 0.13213(4) 0.0175(3) Uani 1 1 d . B .
S1 S 0.01155(3) 0.81433(4) 0.096647(11) 0.01574(10) Uani 1 1 d . . .
S2 S 0.08838(4) 0.64432(4) 0.161401(11) 0.01550(10) Uani 1 1 d . . .
S3 S 0.50972(3) 0.72059(4) 0.096618(11) 0.01630(10) Uani 1 1 d . . .
S4 S 0.58930(4) 0.89715(4) 0.159580(12) 0.01673(10) Uani 1 1 d . . .
C1 C 0.08216(15) 0.97531(17) 0.11356(5) 0.0176(3) Uani 1 1 d . . .
C2 C 0.20566(16) 1.0001(2) 0.10816(5) 0.0220(3) Uani 1 1 d . . .
C3 C 0.26127(18) 1.1246(2) 0.12311(6) 0.0272(4) Uani 1 1 d . . .
C4 C 0.1935(2) 1.2228(2) 0.14263(6) 0.0296(4) Uani 1 1 d . . .
C5 C 0.06990(19) 1.1976(2) 0.14791(6) 0.0278(4) Uani 1 1 d . . .
C6 C 0.01318(17) 1.07268(19) 0.13367(6) 0.0228(4) Uani 1 1 d . . .
C7 C 0.13306(15) 0.77065(17) 0.19810(5) 0.0171(3) Uani 1 1 d . . .
C8 C 0.05976(17) 0.7858(2) 0.22941(5) 0.0246(4) Uani 1 1 d . . .
C9 C 0.09046(18) 0.8892(2) 0.25746(6) 0.0317(4) Uani 1 1 d . . .
C10 C 0.19261(18) 0.9763(2) 0.25439(6) 0.0306(4) Uani 1 1 d . . .
C11 C 0.26551(17) 0.9595(2) 0.22344(6) 0.0247(4) Uani 1 1 d . . .
C12 C 0.23738(15) 0.85501(18) 0.19515(5) 0.0191(3) Uani 1 1 d . . .
C13 C 0.58023(15) 0.56100(18) 0.11444(5) 0.0183(3) Uani 1 1 d . B .
C14 C 0.51197(17) 0.46585(19) 0.13537(6) 0.0238(4) Uani 1 1 d . . .
C15 C 0.5682(2) 0.3415(2) 0.14983(6) 0.0303(4) Uani 1 1 d . B .
C16 C 0.6913(2) 0.3147(2) 0.14427(7) 0.0318(4) Uani 1 1 d . . .
C17 C 0.75908(18) 0.4107(2) 0.12414(6) 0.0280(4) Uani 1 1 d . B .
C18 C 0.70367(16) 0.5350(2) 0.10871(5) 0.0225(3) Uani 1 1 d . . .
C19 C 0.63512(15) 0.77548(18) 0.19747(5) 0.0180(3) Uani 1 1 d . B .
C20 C 0.56323(17) 0.7661(2) 0.22915(5) 0.0245(4) Uani 1 1 d . . .
C21 C 0.59424(19) 0.6667(2) 0.25830(6) 0.0316(4) Uani 1 1 d . B .
C22 C 0.69503(18) 0.5771(2) 0.25549(6) 0.0308(4) Uani 1 1 d . . .
C23 C 0.76651(17) 0.5877(2) 0.22401(6) 0.0255(4) Uani 1 1 d . B .
C24 C 0.73822(15) 0.68872(19) 0.19470(5) 0.0198(3) Uani 1 1 d . . .
C25 C 0.29870(17) 0.3712(2) 0.03872(6) 0.0245(4) Uani 1 1 d . . .
H25A H 0.3424 0.3020 0.0568 0.029 Uiso 1 1 calc R . .
H25B H 0.3596 0.4383 0.0290 0.029 Uiso 1 1 calc R . .
C26 C 0.2283(2) 0.2950(3) 0.00508(7) 0.0428(6) Uani 1 1 d . . .
H26A H 0.2168 0.3577 -0.0182 0.051 Uiso 1 1 calc R . .
H26B H 0.2717 0.2070 -0.0020 0.051 Uiso 1 1 calc R . .
C27 C 0.1066(2) 0.2601(2) 0.02067(7) 0.0351(5) Uani 1 1 d . . .
H27A H 0.1111 0.1694 0.0355 0.042 Uiso 1 1 calc R . .
H27B H 0.0402 0.2530 -0.0008 0.042 Uiso 1 1 calc R . .
C28 C 0.08559(17) 0.3850(2) 0.04706(6) 0.0272(4) Uani 1 1 d . . .
H28A H 0.0308 0.4561 0.0331 0.033 Uiso 1 1 calc R . .
H28B H 0.0467 0.3526 0.0707 0.033 Uiso 1 1 calc R . .
C29 C 0.58735(19) 1.1495(3) 0.04558(8) 0.0402(5) Uani 1 1 d . B .
H29A H 0.5592 1.1716 0.0717 0.048 Uiso 1 1 calc R . .
H29B H 0.5222 1.0938 0.0305 0.048 Uiso 1 1 calc R . .
C30 C 0.61378(19) 1.2857(2) 0.02411(6) 0.0321(4) Uani 1 1 d . . .
H30A H 0.5942 1.3704 0.0398 0.038 Uiso 1 1 calc R B .
H30B H 0.5646 1.2899 -0.0015 0.038 Uiso 1 1 calc R . .
C31 C 0.7510(2) 1.2796(3) 0.01853(7) 0.0408(5) Uani 1 1 d . B .
H31A H 0.7697 1.3244 -0.0065 0.049 Uiso 1 1 calc R A 1
H31B H 0.8005 1.3266 0.0404 0.049 Uiso 1 1 calc R A 1
C32 C 0.7735(4) 1.1225(4) 0.01819(12) 0.0306(8) Uani 0.63 1 d P B 1
H32A H 0.7445 1.0802 -0.0074 0.037 Uiso 0.63 1 calc PR B 1
H32B H 0.8621 1.1005 0.0239 0.037 Uiso 0.63 1 calc PR B 1
C32A C 0.8015(6) 1.1493(9) 0.0362(3) 0.0376(17) Uani 0.37 1 d P B 2
H32C H 0.8434 1.0929 0.0167 0.045 Uiso 0.37 1 calc PR B 2
H32D H 0.8623 1.1720 0.0585 0.045 Uiso 0.37 1 calc PR B 2
H2 H 0.252(2) 0.930(3) 0.0946(7) 0.027(6) Uiso 1 1 d . . .
H3 H 0.346(2) 1.140(3) 0.1201(7) 0.031(6) Uiso 1 1 d . . .
H4 H 0.231(2) 1.307(3) 0.1528(7) 0.037(7) Uiso 1 1 d . . .
H5 H 0.022(2) 1.261(3) 0.1613(7) 0.034(6) Uiso 1 1 d . . .
H6 H -0.068(2) 1.050(2) 0.1381(6) 0.026(6) Uiso 1 1 d . . .
H8 H -0.009(2) 0.733(3) 0.2315(7) 0.026(6) Uiso 1 1 d . . .
H9 H 0.042(2) 0.901(3) 0.2789(8) 0.046(8) Uiso 1 1 d . . .
H10 H 0.210(2) 1.050(3) 0.2733(7) 0.035(6) Uiso 1 1 d . . .
H11 H 0.333(2) 1.019(3) 0.2218(7) 0.032(6) Uiso 1 1 d . . .
H12 H 0.290(2) 0.838(2) 0.1755(6) 0.021(5) Uiso 1 1 d . . .
H14 H 0.432(2) 0.488(2) 0.1401(6) 0.022(5) Uiso 1 1 d . . .
H15 H 0.519(2) 0.275(3) 0.1638(7) 0.038(7) Uiso 1 1 d . . .
H16 H 0.728(2) 0.231(3) 0.1547(7) 0.037(7) Uiso 1 1 d . . .
H17 H 0.842(2) 0.396(3) 0.1200(7) 0.030(6) Uiso 1 1 d . . .
H18 H 0.756(2) 0.602(3) 0.0951(7) 0.040(7) Uiso 1 1 d . . .
H20 H 0.495(2) 0.823(3) 0.2306(7) 0.037(7) Uiso 1 1 d . . .
H21 H 0.548(2) 0.663(3) 0.2799(7) 0.037(7) Uiso 1 1 d . . .
H22 H 0.712(2) 0.507(3) 0.2739(8) 0.044(7) Uiso 1 1 d . . .
H23 H 0.834(2) 0.526(3) 0.2214(7) 0.036(7) Uiso 1 1 d . . .
H24 H 0.788(2) 0.700(2) 0.1742(6) 0.020(5) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
O9 Li1 O6 105.24(15) . . ?
O9 Li1 O3 116.77(17) . . ?
O6 Li1 O3 114.11(16) . . ?
O9 Li1 O1 108.29(15) . . ?
O6 Li1 O1 115.78(17) . . ?
O3 Li1 O1 96.85(14) . . ?
O9 Li1 S1 119.69(13) . . ?
O6 Li1 S1 124.52(14) . . ?
O3 Li1 S1 73.94(10) . . ?
O2 Li2 O10 105.05(15) 1_655 . ?
O2 Li2 O7 112.46(16) 1_655 . ?
O10 Li2 O7 120.29(18) . . ?
O2 Li2 O5 119.56(18) 1_655 . ?
O10 Li2 O5 104.20(16) . . ?
O7 Li2 O5 95.76(14) . . ?
O2 Li2 S3 126.76(15) 1_655 . ?
O10 Li2 S3 117.07(14) . . ?
O7 Li2 S3 73.22(10) . . ?
S1 O1 Li1 125.83(12) . . ?
S1 O2 Li2 145.48(13) . 1_455 ?
S2 O3 Li1 130.78(12) . . ?
S3 O5 Li2 126.46(12) . . ?
S3 O6 Li1 144.12(12) . . ?
S4 O7 Li2 131.65(12) . . ?
C25 O9 C28 109.68(14) . . ?
C25 O9 Li1 125.96(14) . . ?
C28 O9 Li1 123.79(14) . . ?
C32A O10 C29 111.9(3) . . ?
C29 O10 C32 105.4(2) . . ?
C32A O10 Li2 120.7(3) . . ?
C29 O10 Li2 124.00(15) . . ?
C32 O10 Li2 129.9(2) . . ?
S1 N1 S2 123.69(9) . . ?
S3 N2 S4 123.56(9) . . ?
O2 S1 O1 113.84(7) . . ?
O2 S1 N1 106.03(7) . . ?
O1 S1 N1 113.84(8) . . ?
O2 S1 C1 107.06(8) . . ?
O1 S1 C1 106.44(8) . . ?
N1 S1 C1 109.41(8) . . ?
O2 S1 Li1 140.47(8) . . ?
N1 S1 Li1 86.78(8) . . ?
C1 S1 Li1 103.23(8) . . ?
O4 S2 O3 116.29(8) . . ?
O4 S2 N1 106.78(8) . . ?
O3 S2 N1 112.46(7) . . ?
O4 S2 C7 107.66(8) . . ?
O3 S2 C7 106.66(8) . . ?
N1 S2 C7 106.49(8) . . ?
O5 S3 O6 113.68(7) . . ?
O5 S3 N2 113.96(8) . . ?
O6 S3 N2 105.92(7) . . ?
O5 S3 C13 106.53(8) . . ?
O6 S3 C13 107.00(8) . . ?
N2 S3 C13 109.53(8) . . ?
O6 S3 Li2 140.42(8) . . ?
N2 S3 Li2 87.49(8) . . ?
C13 S3 Li2 102.87(8) . . ?
O8 S4 O7 116.43(8) . . ?
O8 S4 N2 106.68(8) . . ?
O7 S4 N2 112.33(7) . . ?
O8 S4 C19 107.18(8) . . ?
O7 S4 C19 107.05(8) . . ?
N2 S4 C19 106.66(8) . . ?
C2 C1 C6 121.36(16) . . ?
C2 C1 S1 119.82(13) . . ?
C6 C1 S1 118.76(13) . . ?
C1 C2 C3 119.11(18) . . ?
C1 C2 H2 119.8(14) . . ?
C3 C2 H2 121.1(14) . . ?
C4 C3 C2 120.09(18) . . ?
C4 C3 H3 120.9(15) . . ?
C2 C3 H3 119.0(15) . . ?
C3 C4 C5 120.58(18) . . ?
C3 C4 H4 120.5(16) . . ?
C5 C4 H4 118.9(16) . . ?
C4 C5 C6 120.15(18) . . ?
C4 C5 H5 122.6(16) . . ?
C6 C5 H5 117.2(16) . . ?
C5 C6 C1 118.70(17) . . ?
C5 C6 H6 122.2(14) . . ?
C1 C6 H6 119.0(14) . . ?
C12 C7 C8 121.25(16) . . ?
C12 C7 S2 120.44(13) . . ?
C8 C7 S2 118.28(13) . . ?
C9 C8 C7 118.90(18) . . ?
C9 C8 H8 118.8(14) . . ?
C7 C8 H8 122.2(14) . . ?
C8 C9 C10 120.43(18) . . ?
C8 C9 H9 120.3(17) . . ?
C10 C9 H9 119.3(17) . . ?
C11 C10 C9 120.24(18) . . ?
C11 C10 H10 120.4(15) . . ?
C9 C10 H10 119.3(15) . . ?
C10 C11 C12 120.37(18) . . ?
C10 C11 H11 118.9(15) . . ?
C12 C11 H11 120.7(15) . . ?
C11 C12 C7 118.78(16) . . ?
C11 C12 H12 120.8(14) . . ?
C7 C12 H12 120.3(14) . . ?
C18 C13 C14 121.35(17) . . ?
C18 C13 S3 119.69(14) . . ?
C14 C13 S3 118.91(13) . . ?
C15 C14 C13 118.79(17) . . ?
C15 C14 H14 121.5(14) . . ?
C13 C14 H14 119.7(14) . . ?
C14 C15 C16 120.25(19) . . ?
C14 C15 H15 117.9(16) . . ?
C16 C15 H15 121.8(16) . . ?
C17 C16 C15 120.67(19) . . ?
C17 C16 H16 120.5(16) . . ?
C15 C16 H16 118.8(16) . . ?
C16 C17 C18 119.99(18) . . ?
C16 C17 H17 122.6(15) . . ?
C18 C17 H17 117.4(15) . . ?
C13 C18 C17 118.92(18) . . ?
C13 C18 H18 123.6(15) . . ?
C17 C18 H18 117.4(15) . . ?
C20 C19 C24 121.54(16) . . ?
C20 C19 S4 118.06(13) . . ?
C24 C19 S4 120.36(13) . . ?
C21 C20 C19 119.00(18) . . ?
C21 C20 H20 119.9(16) . . ?
C19 C20 H20 121.1(16) . . ?
C20 C21 C22 120.14(19) . . ?
C20 C21 H21 118.8(16) . . ?
C22 C21 H21 121.0(16) . . ?
C23 C22 C21 120.50(18) . . ?
C23 C22 H22 119.4(17) . . ?
C21 C22 H22 120.0(17) . . ?
C22 C23 C24 120.29(18) . . ?
C22 C23 H23 121.4(15) . . ?
C24 C23 H23 118.3(15) . . ?
C19 C24 C23 118.50(17) . . ?
C19 C24 H24 120.9(13) . . ?
C23 C24 H24 120.6(13) . . ?
O9 C25 C26 104.40(15) . . ?
O9 C25 H25A 110.9 . . ?
C26 C25 H25A 110.9 . . ?
O9 C25 H25B 110.9 . . ?
C26 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C27 C26 C25 103.80(17) . . ?
C27 C26 H26A 111.0 . . ?
C25 C26 H26A 111.0 . . ?
C27 C26 H26B 111.0 . . ?
C25 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C26 C27 C28 103.02(17) . . ?
C26 C27 H27A 111.2 . . ?
C28 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
C28 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
O9 C28 C27 106.84(15) . . ?
O9 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
O9 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O10 C29 C30 106.83(16) . . ?
O10 C29 H29A 110.4 . . ?
C30 C29 H29A 110.4 . . ?
O10 C29 H29B 110.4 . . ?
C30 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C29 C30 C31 104.91(17) . . ?
C29 C30 H30A 110.8 . . ?
C31 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.8 . . ?
C32A C31 C30 108.7(3) . . ?
C32 C31 C30 101.6(2) . . ?
C32A C31 H31A 128.3 . . ?
C32 C31 H31A 111.5 . . ?
C30 C31 H31A 111.5 . . ?
C32A C31 H31B 83.9 . . ?
C32 C31 H31B 111.5 . . ?
C30 C31 H31B 111.5 . . ?
H31A C31 H31B 109.3 . . ?
O10 C32 C31 103.1(3) . . ?
O10 C32 H32A 111.2 . . ?
C31 C32 H32A 111.2 . . ?
O10 C32 H32B 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
O10 C32A C31 107.2(5) . . ?
O10 C32A H32C 110.3 . . ?
C31 C32A H32C 110.3 . . ?
O10 C32A H32D 110.3 . . ?
C31 C32A H32D 110.3 . . ?
H32C C32A H32D 108.5 . . ?
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 O9 1.898(3) . ?
Li1 O6 1.899(3) . ?
Li1 O3 1.922(3) . ?
Li1 O1 1.937(3) . ?
Li1 S1 3.029(3) . ?
Li2 O2 1.899(3) 1_655 ?
Li2 O10 1.904(3) . ?
Li2 O7 1.940(3) . ?
Li2 O5 1.942(3) . ?
Li2 S3 3.039(3) . ?
O1 S1 1.4556(12) . ?
O2 S1 1.4502(12) . ?
O2 Li2 1.899(3) 1_455 ?
O3 S2 1.4596(12) . ?
O4 S2 1.4354(12) . ?
O5 S3 1.4532(12) . ?
O6 S3 1.4534(12) . ?
O7 S4 1.4591(12) . ?
O8 S4 1.4375(13) . ?
O9 C25 1.444(2) . ?
O9 C28 1.446(2) . ?
O10 C32A 1.434(7) . ?
O10 C29 1.435(2) . ?
O10 C32 1.474(4) . ?
N1 S1 1.5752(14) . ?
N1 S2 1.6014(14) . ?
N2 S3 1.5759(15) . ?
N2 S4 1.5985(14) . ?
S1 C1 1.7675(17) . ?
S2 C7 1.7647(17) . ?
S3 C13 1.7654(17) . ?
S4 C19 1.7673(17) . ?
C1 C2 1.391(2) . ?
C1 C6 1.397(2) . ?
C2 C3 1.392(3) . ?
C2 H2 0.97(2) . ?
C3 C4 1.384(3) . ?
C3 H3 0.94(2) . ?
C4 C5 1.392(3) . ?
C4 H4 0.94(3) . ?
C5 C6 1.392(3) . ?
C5 H5 0.94(3) . ?
C6 H6 0.93(2) . ?
C7 C12 1.393(2) . ?
C7 C8 1.394(2) . ?
C8 C9 1.386(3) . ?
C8 H8 0.91(2) . ?
C9 C10 1.389(3) . ?
C9 H9 0.94(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.95(3) . ?
C11 C12 1.393(2) . ?
C11 H11 0.93(2) . ?
C12 H12 0.93(2) . ?
C13 C18 1.394(2) . ?
C13 C14 1.395(2) . ?
C14 C15 1.387(3) . ?
C14 H14 0.93(2) . ?
C15 C16 1.391(3) . ?
C15 H15 0.97(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.93(3) . ?
C17 C18 1.395(3) . ?
C17 H17 0.93(2) . ?
C18 H18 0.98(3) . ?
C19 C20 1.391(2) . ?
C19 C24 1.394(2) . ?
C20 C21 1.386(3) . ?
C20 H20 0.92(3) . ?
C21 C22 1.390(3) . ?
C21 H21 0.93(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.92(3) . ?
C23 C24 1.395(3) . ?
C23 H23 0.94(3) . ?
C24 H24 0.93(2) . ?
C25 C26 1.509(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.504(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.506(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.511(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.522(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32A 1.450(8) . ?
C31 C32 1.491(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
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
O9 Li1 O1 S1 123.89(14) . . . . ?
O6 Li1 O1 S1 -118.27(16) . . . . ?
O3 Li1 O1 S1 2.7(2) . . . . ?
O9 Li1 O3 S2 -94.48(19) . . . . ?
O6 Li1 O3 S2 142.28(13) . . . . ?
O1 Li1 O3 S2 20.0(2) . . . . ?
S1 Li1 O3 S2 21.12(14) . . . . ?
O2 Li2 O5 S3 115.33(18) 1_655 . . . ?
O10 Li2 O5 S3 -127.84(14) . . . . ?
O7 Li2 O5 S3 -4.6(2) . . . . ?
O9 Li1 O6 S3 -122.97(19) . . . . ?
O3 Li1 O6 S3 6.3(3) . . . . ?
O1 Li1 O6 S3 117.5(2) . . . . ?
S1 Li1 O6 S3 92.9(2) . . . . ?
O2 Li2 O7 S4 -143.46(13) 1_655 . . . ?
O10 Li2 O7 S4 92.0(2) . . . . ?
O5 Li2 O7 S4 -18.1(2) . . . . ?
S3 Li2 O7 S4 -19.97(15) . . . . ?
O6 Li1 O9 C25 9.5(2) . . . . ?
O3 Li1 O9 C25 -118.24(19) . . . . ?
O1 Li1 O9 C25 133.85(16) . . . . ?
S1 Li1 O9 C25 155.71(14) . . . . ?
O6 Li1 O9 C28 -160.93(15) . . . . ?
O3 Li1 O9 C28 71.4(2) . . . . ?
O1 Li1 O9 C28 -36.5(2) . . . . ?
S1 Li1 O9 C28 -14.7(2) . . . . ?
O2 Li2 O10 C32A -21.8(5) 1_655 . . . ?
O7 Li2 O10 C32A 106.2(5) . . . . ?
O5 Li2 O10 C32A -148.3(5) . . . . ?
S3 Li2 O10 C32A -168.2(5) . . . . ?
O2 Li2 O10 C29 -179.5(2) 1_655 . . . ?
O7 Li2 O10 C29 -51.5(3) . . . . ?
O5 Li2 O10 C29 54.0(3) . . . . ?
S3 Li2 O10 C29 34.1(3) . . . . ?
O2 Li2 O10 C32 11.2(4) 1_655 . . . ?
O7 Li2 O10 C32 139.2(3) . . . . ?
O5 Li2 O10 C32 -115.3(3) . . . . ?
S3 Li2 O10 C32 -135.2(3) . . . . ?
Li2 O2 S1 O1 168.5(2) 1_455 . . . ?
Li2 O2 S1 N1 42.6(2) 1_455 . . . ?
Li2 O2 S1 C1 -74.2(2) 1_455 . . . ?
Li2 O2 S1 Li1 147.4(2) 1_455 . . . ?
Li1 O1 S1 O2 -153.81(14) . . . . ?
Li1 O1 S1 N1 -32.12(16) . . . . ?
Li1 O1 S1 C1 88.48(15) . . . . ?
S2 N1 S1 O2 175.83(10) . . . . ?
S2 N1 S1 O1 49.91(13) . . . . ?
S2 N1 S1 C1 -69.02(12) . . . . ?
S2 N1 S1 Li1 33.87(11) . . . . ?
O9 Li1 S1 O2 -25.8(2) . . . . ?
O6 Li1 S1 O2 113.64(17) . . . . ?
O3 Li1 S1 O2 -137.83(11) . . . . ?
O1 Li1 S1 O2 39.4(2) . . . . ?
O9 Li1 S1 O1 -65.13(17) . . . . ?
O6 Li1 S1 O1 74.28(19) . . . . ?
O3 Li1 S1 O1 -177.2(2) . . . . ?
O9 Li1 S1 N1 85.71(16) . . . . ?
O6 Li1 S1 N1 -134.87(17) . . . . ?
O3 Li1 S1 N1 -26.34(10) . . . . ?
O1 Li1 S1 N1 150.85(15) . . . . ?
O9 Li1 S1 C1 -165.10(15) . . . . ?
O6 Li1 S1 C1 -25.69(18) . . . . ?
O3 Li1 S1 C1 82.85(11) . . . . ?
O1 Li1 S1 C1 -99.97(15) . . . . ?
Li1 O3 S2 O4 114.73(16) . . . . ?
Li1 O3 S2 N1 -8.82(18) . . . . ?
Li1 O3 S2 C7 -125.20(16) . . . . ?
S1 N1 S2 O4 -157.87(10) . . . . ?
S1 N1 S2 O3 -29.17(13) . . . . ?
S1 N1 S2 C7 87.32(11) . . . . ?
Li2 O5 S3 O6 154.90(14) . . . . ?
Li2 O5 S3 N2 33.39(17) . . . . ?
Li2 O5 S3 C13 -87.51(16) . . . . ?
Li1 O6 S3 O5 -171.3(2) . . . . ?
Li1 O6 S3 N2 -45.4(2) . . . . ?
Li1 O6 S3 C13 71.3(2) . . . . ?
Li1 O6 S3 Li2 -151.3(2) . . . . ?
S4 N2 S3 O5 -49.89(13) . . . . ?
S4 N2 S3 O6 -175.61(10) . . . . ?
S4 N2 S3 C13 69.32(12) . . . . ?
S4 N2 S3 Li2 -33.45(11) . . . . ?
O2 Li2 S3 O5 -78.9(2) 1_655 . . . ?
O10 Li2 S3 O5 59.29(17) . . . . ?
O7 Li2 S3 O5 175.2(2) . . . . ?
O2 Li2 S3 O6 -116.50(18) 1_655 . . . ?
O10 Li2 S3 O6 21.7(2) . . . . ?
O7 Li2 S3 O6 137.67(11) . . . . ?
O5 Li2 S3 O6 -37.6(2) . . . . ?
O2 Li2 S3 N2 131.29(19) 1_655 . . . ?
O10 Li2 S3 N2 -90.48(17) . . . . ?
O7 Li2 S3 N2 25.46(10) . . . . ?
O5 Li2 S3 N2 -149.78(15) . . . . ?
O2 Li2 S3 C13 21.8(2) 1_655 . . . ?
O10 Li2 S3 C13 160.05(16) . . . . ?
O7 Li2 S3 C13 -84.01(11) . . . . ?
O5 Li2 S3 C13 100.76(15) . . . . ?
Li2 O7 S4 O8 -115.83(17) . . . . ?
Li2 O7 S4 N2 7.58(18) . . . . ?
Li2 O7 S4 C19 124.33(16) . . . . ?
S3 N2 S4 O8 157.91(10) . . . . ?
S3 N2 S4 O7 29.20(13) . . . . ?
S3 N2 S4 C19 -87.79(12) . . . . ?
O2 S1 C1 C2 -135.21(14) . . . . ?
O1 S1 C1 C2 -13.11(16) . . . . ?
N1 S1 C1 C2 110.32(14) . . . . ?
Li1 S1 C1 C2 19.07(16) . . . . ?
O2 S1 C1 C6 47.47(16) . . . . ?
O1 S1 C1 C6 169.58(13) . . . . ?
N1 S1 C1 C6 -67.00(15) . . . . ?
Li1 S1 C1 C6 -158.24(14) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
S1 C1 C2 C3 -177.31(14) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
S1 C1 C6 C5 178.26(14) . . . . ?
O4 S2 C7 C12 148.32(14) . . . . ?
O3 S2 C7 C12 22.83(16) . . . . ?
N1 S2 C7 C12 -97.46(14) . . . . ?
O4 S2 C7 C8 -33.18(16) . . . . ?
O3 S2 C7 C8 -158.67(14) . . . . ?
N1 S2 C7 C8 81.04(15) . . . . ?
C12 C7 C8 C9 1.5(3) . . . . ?
S2 C7 C8 C9 -176.98(16) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C7 1.6(3) . . . . ?
C8 C7 C12 C11 -2.3(3) . . . . ?
S2 C7 C12 C11 176.16(13) . . . . ?
O5 S3 C13 C18 13.40(16) . . . . ?
O6 S3 C13 C18 135.33(14) . . . . ?
N2 S3 C13 C18 -110.29(15) . . . . ?
Li2 S3 C13 C18 -18.37(16) . . . . ?
O5 S3 C13 C14 -169.05(14) . . . . ?
O6 S3 C13 C14 -47.12(16) . . . . ?
N2 S3 C13 C14 67.26(16) . . . . ?
Li2 S3 C13 C14 159.17(15) . . . . ?
C18 C13 C14 C15 -1.6(3) . . . . ?
S3 C13 C14 C15 -179.06(15) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C14 C13 C18 C17 0.3(3) . . . . ?
S3 C13 C18 C17 177.84(14) . . . . ?
C16 C17 C18 C13 0.9(3) . . . . ?
O8 S4 C19 C20 32.75(16) . . . . ?
O7 S4 C19 C20 158.35(14) . . . . ?
N2 S4 C19 C20 -81.21(15) . . . . ?
O8 S4 C19 C24 -149.33(14) . . . . ?
O7 S4 C19 C24 -23.72(16) . . . . ?
N2 S4 C19 C24 96.72(15) . . . . ?
C24 C19 C20 C21 -0.9(3) . . . . ?
S4 C19 C20 C21 177.05(16) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C20 C19 C24 C23 2.0(3) . . . . ?
S4 C19 C24 C23 -175.90(13) . . . . ?
C22 C23 C24 C19 -1.5(3) . . . . ?
C28 O9 C25 C26 19.3(2) . . . . ?
Li1 O9 C25 C26 -152.23(19) . . . . ?
O9 C25 C26 C27 -33.1(2) . . . . ?
C25 C26 C27 C28 33.8(2) . . . . ?
C25 O9 C28 C27 2.1(2) . . . . ?
Li1 O9 C28 C27 173.87(17) . . . . ?
C26 C27 C28 O9 -22.6(2) . . . . ?
C32A O10 C29 C30 6.1(5) . . . . ?
C32 O10 C29 C30 -23.0(3) . . . . ?
Li2 O10 C29 C30 165.6(2) . . . . ?
O10 C29 C30 C31 -3.0(3) . . . . ?
C29 C30 C31 C32A -0.9(5) . . . . ?
C29 C30 C31 C32 27.2(3) . . . . ?
C32A O10 C32 C31 -67.1(8) . . . . ?
C29 O10 C32 C31 40.8(3) . . . . ?
Li2 O10 C32 C31 -148.5(2) . . . . ?
C32A C31 C32 O10 67.0(7) . . . . ?
C30 C31 C32 O10 -41.2(3) . . . . ?
C29 O10 C32A C31 -6.7(7) . . . . ?
C32 O10 C32A C31 75.0(8) . . . . ?
Li2 O10 C32A C31 -166.9(3) . . . . ?
C32 C31 C32A O10 -74.8(7) . . . . ?
C30 C31 C32A O10 4.5(7) . . . . ?
