#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/82/1518282.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_1518282
loop_
_publ_author_name
'Seo, Daniel M.'
'Boyle, Paul D.'
'Sommer, Roger D.'
'Daubert, James S.'
'Borodin, Oleg'
'Henderson, Wesley A.'
_publ_section_title
;
 Solvate structures and spectroscopic characterization of LiTFSI
 electrolytes.
;
_journal_issue                   47
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              13601
_journal_page_last               13608
_journal_paper_doi               10.1021/jp505006x
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C22 H18 F24 Li4 N6 O16 S8'
_chemical_formula_weight         1362.66
_chemical_name_systematic        (2-6-DMPy)1-2-LiTFSI
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 116.8913(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7926(9)
_cell_length_b                   9.6843(3)
_cell_length_c                   22.7656(8)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.56
_cell_volume                     4874.9(3)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            120197
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         31.66
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9253
_exptl_absorpt_correction_T_min  0.8583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         15063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0618
_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)+(0.0463P)²+19.0974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                10557
_reflns_number_total             15063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp505006x_si_003.cif
_cod_data_source_block           (2-6-DMPy)1-2-LiTFSI
_cod_depositor_comments
'Adding full bibliography for 1518282--1518285.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1518282
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Li1 Li 0.3809(3) 1.0996(7) 0.1591(3) 0.0239(13) Uani 1 1 d .
Li2 Li 0.2006(3) 1.0542(6) -0.0618(3) 0.0172(11) Uani 1 1 d .
Li3 Li 0.0938(3) 0.5992(7) -0.1195(3) 0.0239(13) Uani 1 1 d .
Li4 Li 0.3112(3) 0.5534(6) 0.0471(3) 0.0167(11) Uani 1 1 d .
S1 S 0.24581(4) 0.98756(9) 0.08942(4) 0.01592(16) Uani 1 1 d .
S2 S 0.33763(4) 0.79437(9) 0.15311(4) 0.01581(16) Uani 1 1 d .
O1 O 0.29053(11) 1.0955(3) 0.11224(13) 0.0220(5) Uani 1 1 d .
O2 O 0.20185(11) 0.9898(3) 0.02166(12) 0.0222(5) Uani 1 1 d .
O3 O 0.38149(11) 0.8964(3) 0.15795(13) 0.0215(5) Uani 1 1 d .
O4 O 0.34641(11) 0.6566(3) 0.13646(12) 0.0184(5) Uani 1 1 d .
N1 N 0.26988(13) 0.8369(3) 0.11089(14) 0.0180(6) Uani 1 1 d .
C1 C 0.19959(18) 1.0168(4) 0.13222(19) 0.0236(8) Uani 1 1 d .
F1 F 0.17514(13) 1.1414(3) 0.11693(14) 0.0378(6) Uani 1 1 d .
F2 F 0.23345(13) 1.0118(3) 0.19694(11) 0.0387(6) Uani 1 1 d .
F3 F 0.15624(11) 0.9245(3) 0.11492(13) 0.0328(6) Uani 1 1 d .
C2 C 0.34743(19) 0.7783(4) 0.23761(18) 0.0258(8) Uani 1 1 d .
F4 F 0.34797(13) 0.9012(3) 0.26293(12) 0.0405(7) Uani 1 1 d .
F5 F 0.40006(12) 0.7162(3) 0.27456(11) 0.0385(6) Uani 1 1 d .
F6 F 0.30375(13) 0.7031(3) 0.23916(12) 0.0384(6) Uani 1 1 d .
S3 S 0.39099(4) 1.28788(9) 0.05379(4) 0.01713(17) Uani 1 1 d .
S4 S 0.28350(4) 1.31361(9) -0.06273(4) 0.01614(16) Uani 1 1 d .
O5 O 0.40958(12) 1.1751(3) 0.09909(13) 0.0258(6) Uani 1 1 d .
O6 O 0.37780(12) 1.4156(3) 0.07683(13) 0.0258(6) Uani 1 1 d .
O7 O 0.23396(12) 1.2194(3) -0.08704(13) 0.0255(6) Uani 1 1 d .
O8 O 0.27373(13) 1.4454(3) -0.04097(13) 0.0264(6) Uani 1 1 d .
N2 N 0.34351(14) 1.2377(3) -0.01581(15) 0.0198(6) Uani 1 1 d .
C3 C 0.45793(18) 1.3237(5) 0.0420(2) 0.0316(9) Uani 1 1 d .
F7 F 0.47296(13) 1.2143(4) 0.01841(16) 0.0583(9) Uani 1 1 d .
F8 F 0.50378(11) 1.3564(3) 0.09964(13) 0.0431(7) Uani 1 1 d .
F9 F 0.44737(13) 1.4279(4) 0.00136(16) 0.0612(10) Uani 1 1 d .
C4 C 0.29432(19) 1.3499(5) -0.1352(2) 0.0303(9) Uani 1 1 d .
F10 F 0.30139(16) 1.2351(4) -0.16183(14) 0.0574(9) Uani 1 1 d .
F11 F 0.24635(13) 1.4162(3) -0.17869(12) 0.0439(7) Uani 1 1 d .
F12 F 0.34274(14) 1.4287(4) -0.11954(14) 0.0584(10) Uani 1 1 d .
S5 S 0.29758(4) 0.81356(9) -0.04974(4) 0.01524(16) Uani 1 1 d .
S6 S 0.17971(4) 0.78591(9) -0.15075(4) 0.01681(16) Uani 1 1 d .
O9 O 0.28243(11) 0.9461(3) -0.03421(13) 0.0230(5) Uani 1 1 d .
O10 O 0.32758(12) 0.7197(3) 0.00334(13) 0.0253(6) Uani 1 1 d .
O11 O 0.16287(11) 0.9127(3) -0.13055(12) 0.0232(6) Uani 1 1 d .
O12 O 0.13963(12) 0.6709(3) -0.16306(13) 0.0258(6) Uani 1 1 d .
N3 N 0.24653(13) 0.7375(3) -0.11033(14) 0.0189(6) Uani 1 1 d .
C5 C 0.35415(18) 0.8472(5) -0.07855(19) 0.0268(8) Uani 1 1 d .
F13 F 0.33178(12) 0.9320(3) -0.13001(13) 0.0452(7) Uani 1 1 d .
F14 F 0.40193(10) 0.9082(3) -0.03092(12) 0.0362(6) Uani 1 1 d .
F15 F 0.37170(13) 0.7332(3) -0.09547(16) 0.0501(8) Uani 1 1 d .
C6 C 0.17386(18) 0.8237(4) -0.23219(18) 0.0257(8) Uani 1 1 d .
F16 F 0.20876(12) 0.9300(3) -0.22864(12) 0.0383(6) Uani 1 1 d .
F17 F 0.11709(11) 0.8548(3) -0.27304(11) 0.0392(6) Uani 1 1 d .
F18 F 0.19090(13) 0.7156(3) -0.25502(12) 0.0406(7) Uani 1 1 d .
S7 S 0.10741(4) 0.29359(9) -0.07060(4) 0.01671(16) Uani 1 1 d .
S8 S 0.17587(4) 0.48785(9) 0.02465(4) 0.01712(17) Uani 1 1 d .
O13 O 0.09338(13) 0.3967(3) -0.12094(12) 0.0259(6) Uani 1 1 d .
O14 O 0.11980(11) 0.1573(3) -0.08508(12) 0.0197(5) Uani 1 1 d .
O15 O 0.14540(13) 0.5951(3) -0.02252(13) 0.0264(6) Uani 1 1 d .
O16 O 0.24021(12) 0.4969(3) 0.06125(13) 0.0249(6) Uani 1 1 d .
N4 N 0.15611(13) 0.3360(3) -0.00003(14) 0.0174(6) Uani 1 1 d .
C7 C 0.03675(18) 0.2740(5) -0.0641(2) 0.0335(10) Uani 1 1 d .
F19 F 0.01563(12) 0.3976(3) -0.05932(16) 0.0499(8) Uani 1 1 d .
F20 F -0.00415(11) 0.2119(3) -0.11773(16) 0.0504(8) Uani 1 1 d .
F21 F 0.04489(13) 0.1982(3) -0.01256(15) 0.0451(7) Uani 1 1 d .
C8 C 0.1511(2) 0.5086(4) 0.0887(2) 0.0278(8) Uani 1 1 d .
F22 F 0.16250(15) 0.6352(3) 0.11206(14) 0.0456(7) Uani 1 1 d .
F23 F 0.09268(14) 0.4848(4) 0.06477(17) 0.0619(10) Uani 1 1 d .
F24 F 0.17998(15) 0.4225(3) 0.13798(13) 0.0441(7) Uani 1 1 d .
N5 N 0.42330(13) 1.1916(3) 0.24969(15) 0.0191(6) Uani 1 1 d .
C9 C 0.47889(16) 1.1457(4) 0.29224(18) 0.0205(7) Uani 1 1 d .
C10 C 0.51077(17) 1.2032(5) 0.35450(19) 0.0275(8) Uani 1 1 d .
H10 H 0.5497 1.1694 0.3838 0.033 Uiso 1 1 calc R
C11 C 0.48501(19) 1.3100(5) 0.37315(19) 0.0305(9) Uani 1 1 d .
H11 H 0.5063 1.3506 0.4155 0.037 Uiso 1 1 calc R
C12 C 0.42847(18) 1.3578(4) 0.33036(19) 0.0262(8) Uani 1 1 d .
H12 H 0.4104 1.4313 0.3427 0.031 Uiso 1 1 calc R
C13 C 0.39822(16) 1.2963(4) 0.26852(17) 0.0196(7) Uani 1 1 d .
C14 C 0.50474(18) 1.0307(4) 0.2688(2) 0.0288(9) Uani 1 1 d .
H14A H 0.5017 1.0543 0.2256 0.043 Uiso 1 1 calc R
H14B H 0.4821 0.9456 0.2653 0.043 Uiso 1 1 calc R
H14C H 0.5473 1.0171 0.3003 0.043 Uiso 1 1 calc R
C15 C 0.33676(18) 1.3454(4) 0.2194(2) 0.0270(8) Uani 1 1 d .
H15A H 0.3071 1.2714 0.2107 0.040 Uiso 1 1 calc R
H15B H 0.3379 1.3706 0.1782 0.040 Uiso 1 1 calc R
H15C H 0.3252 1.4261 0.2370 0.040 Uiso 1 1 calc R
N6 N 0.01218(14) 0.6978(3) -0.15687(15) 0.0222(6) Uani 1 1 d .
C16 C -0.00016(17) 0.8001(4) -0.12454(19) 0.0244(8) Uani 1 1 d .
C17 C -0.0560(2) 0.8666(5) -0.1517(2) 0.0348(10) Uani 1 1 d .
H17 H -0.0637 0.9390 -0.1283 0.042 Uiso 1 1 calc R
C18 C -0.10005(19) 0.8269(6) -0.2125(2) 0.0403(11) Uani 1 1 d .
H18 H -0.1385 0.8709 -0.2315 0.048 Uiso 1 1 calc R
C19 C -0.08755(19) 0.7223(5) -0.2456(2) 0.0359(10) Uani 1 1 d .
H19 H -0.1173 0.6935 -0.2877 0.043 Uiso 1 1 calc R
C20 C -0.03091(17) 0.6589(4) -0.21683(19) 0.0256(8) Uani 1 1 d .
C21 C 0.04929(19) 0.8418(5) -0.0585(2) 0.0306(9) Uani 1 1 d .
H21A H 0.0848 0.8714 -0.0634 0.046 Uiso 1 1 calc R
H21B H 0.0601 0.7630 -0.0283 0.046 Uiso 1 1 calc R
H21C H 0.0352 0.9181 -0.0407 0.046 Uiso 1 1 calc R
C22 C -0.01434(19) 0.5472(5) -0.2513(2) 0.0327(9) Uani 1 1 d .
H22A H -0.0051 0.4622 -0.2252 0.049 Uiso 1 1 calc R
H22B H 0.0212 0.5757 -0.2564 0.049 Uiso 1 1 calc R
H22C H -0.0483 0.5306 -0.2948 0.049 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 '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'
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
O5 Li1 O3 111.0(3) . .
O5 Li1 O1 108.0(3) . .
O3 Li1 O1 89.2(3) . .
O5 Li1 N5 111.1(3) . .
O3 Li1 N5 116.4(3) . .
O1 Li1 N5 119.1(3) . .
O11 Li2 O2 109.7(3) . .
O11 Li2 O7 116.0(3) . .
O2 Li2 O7 134.1(3) . .
O11 Li2 O14 94.3(3) . 1_565
O2 Li2 O14 89.5(3) . 1_565
O7 Li2 O14 91.0(3) . 1_565
O11 Li2 O9 86.5(3) . .
O2 Li2 O9 87.9(2) . .
O7 Li2 O9 90.9(3) . .
O14 Li2 O9 177.3(3) 1_565 .
O12 Li3 O13 110.4(4) . .
O12 Li3 O15 110.0(3) . .
O13 Li3 O15 89.7(3) . .
O12 Li3 N6 108.6(3) . .
O13 Li3 N6 117.6(3) . .
O15 Li3 N6 119.3(4) . .
O6 Li4 O16 114.6(3) 1_545 .
O6 Li4 O10 112.3(3) 1_545 .
O16 Li4 O10 132.9(3) . .
O6 Li4 O8 86.0(2) 1_545 1_545
O16 Li4 O8 88.6(2) . 1_545
O10 Li4 O8 91.6(3) . 1_545
O6 Li4 O4 94.2(3) 1_545 .
O16 Li4 O4 89.1(3) . .
O10 Li4 O4 90.6(2) . .
O8 Li4 O4 177.6(4) 1_545 .
O2 S1 O1 117.71(16) . .
O2 S1 N1 110.31(16) . .
O1 S1 N1 116.16(16) . .
O2 S1 C1 102.51(17) . .
O1 S1 C1 105.13(17) . .
N1 S1 C1 102.68(17) . .
O4 S2 O3 117.47(16) . .
O4 S2 N1 109.39(15) . .
O3 S2 N1 115.51(16) . .
O4 S2 C2 103.61(17) . .
O3 S2 C2 103.97(18) . .
N1 S2 C2 105.23(17) . .
S1 O1 Li1 134.5(3) . .
S1 O2 Li2 135.3(2) . .
S2 O3 Li1 132.8(3) . .
S2 O4 Li4 131.6(2) . .
S2 N1 S1 125.9(2) . .
F3 C1 F1 109.0(3) . .
F3 C1 F2 109.2(3) . .
F1 C1 F2 108.0(3) . .
F3 C1 S1 111.1(3) . .
F1 C1 S1 108.8(3) . .
F2 C1 S1 110.6(3) . .
F6 C2 F4 109.4(3) . .
F6 C2 F5 108.4(3) . .
F4 C2 F5 108.5(3) . .
F6 C2 S2 110.7(3) . .
F4 C2 S2 110.6(3) . .
F5 C2 S2 109.1(3) . .
O5 S3 O6 116.55(17) . .
O5 S3 N2 110.08(17) . .
O6 S3 N2 116.47(16) . .
O5 S3 C3 103.46(19) . .
O6 S3 C3 105.2(2) . .
N2 S3 C3 103.14(18) . .
O7 S4 O8 117.04(17) . .
O7 S4 N2 110.50(17) . .
O8 S4 N2 116.11(16) . .
O7 S4 C4 103.04(18) . .
O8 S4 C4 105.0(2) . .
N2 S4 C4 102.96(18) . .
S3 O5 Li1 133.9(3) . .
S3 O6 Li4 138.1(2) . 1_565
S4 O7 Li2 142.7(2) . .
S4 O8 Li4 135.6(2) . 1_565
S3 N2 S4 126.3(2) . .
F9 C3 F7 109.5(4) . .
F9 C3 F8 108.8(4) . .
F7 C3 F8 108.7(4) . .
F9 C3 S3 110.1(3) . .
F7 C3 S3 110.5(3) . .
F8 C3 S3 109.2(3) . .
F10 C4 F11 109.2(4) . .
F10 C4 F12 108.5(4) . .
F11 C4 F12 108.7(4) . .
F10 C4 S4 111.0(3) . .
F11 C4 S4 108.7(3) . .
F12 C4 S4 110.6(3) . .
O10 S5 O9 117.36(17) . .
O10 S5 N3 110.46(16) . .
O9 S5 N3 116.22(16) . .
O10 S5 C5 103.15(18) . .
O9 S5 C5 105.05(18) . .
N3 S5 C5 102.29(18) . .
O12 S6 O11 116.75(17) . .
O12 S6 N3 109.82(17) . .
O11 S6 N3 116.93(16) . .
O12 S6 C6 103.12(18) . .
O11 S6 C6 104.58(18) . .
N3 S6 C6 103.55(17) . .
S5 O9 Li2 134.3(2) . .
S5 O10 Li4 141.3(2) . .
S6 O11 Li2 138.2(2) . .
S6 O12 Li3 133.8(3) . .
S6 N3 S5 126.6(2) . .
F15 C5 F14 108.8(3) . .
F15 C5 F13 108.9(3) . .
F14 C5 F13 107.9(3) . .
F15 C5 S5 111.5(3) . .
F14 C5 S5 109.4(3) . .
F13 C5 S5 110.2(3) . .
F18 C6 F16 108.9(3) . .
F18 C6 F17 109.4(3) . .
F16 C6 F17 108.9(3) . .
F18 C6 S6 110.3(3) . .
F16 C6 S6 110.1(3) . .
F17 C6 S6 109.2(3) . .
O14 S7 O13 117.22(16) . .
O14 S7 N4 109.44(16) . .
O13 S7 N4 115.57(16) . .
O14 S7 C7 103.68(18) . .
O13 S7 C7 103.9(2) . .
N4 S7 C7 105.43(19) . .
O16 S8 O15 117.50(17) . .
O16 S8 N4 110.53(17) . .
O15 S8 N4 115.80(16) . .
O16 S8 C8 102.53(18) . .
O15 S8 C8 105.26(19) . .
N4 S8 C8 103.00(18) . .
S7 O13 Li3 133.1(3) . .
S7 O14 Li2 131.9(2) . 1_545
S8 O15 Li3 134.4(3) . .
S8 O16 Li4 138.8(2) . .
S7 N4 S8 125.67(19) . .
F21 C7 F20 108.1(4) . .
F21 C7 F19 109.5(4) . .
F20 C7 F19 108.6(4) . .
F21 C7 S7 111.2(3) . .
F20 C7 S7 109.5(3) . .
F19 C7 S7 109.9(3) . .
F22 C8 F23 109.0(4) . .
F22 C8 F24 108.1(3) . .
F23 C8 F24 108.3(4) . .
F22 C8 S8 109.6(3) . .
F23 C8 S8 110.7(3) . .
F24 C8 S8 111.0(3) . .
C9 N5 C13 118.9(3) . .
C9 N5 Li1 118.1(3) . .
C13 N5 Li1 122.9(3) . .
N5 C9 C10 121.6(3) . .
N5 C9 C14 116.8(3) . .
C10 C9 C14 121.6(3) . .
C11 C10 C9 119.0(4) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C12 C11 C10 120.0(4) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 118.8(4) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
N5 C13 C12 121.6(3) . .
N5 C13 C15 117.2(3) . .
C12 C13 C15 121.2(3) . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C16 N6 C20 119.0(3) . .
C16 N6 Li3 122.8(3) . .
C20 N6 Li3 118.1(3) . .
N6 C16 C17 121.5(4) . .
N6 C16 C21 117.4(3) . .
C17 C16 C21 121.1(4) . .
C18 C17 C16 119.7(4) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 118.9(4) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C18 C19 C20 119.6(4) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
N6 C20 C19 121.3(4) . .
N6 C20 C22 116.8(3) . .
C19 C20 C22 121.9(4) . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O5 1.946(7) .
Li1 O3 1.968(7) .
Li1 O1 2.000(7) .
Li1 N5 2.047(7) .
Li2 O11 1.969(7) .
Li2 O2 1.987(6) .
Li2 O7 2.001(6) .
Li2 O14 2.082(6) 1_565
Li2 O9 2.109(6) .
Li3 O12 1.943(7) .
Li3 O13 1.961(7) .
Li3 O15 1.990(7) .
Li3 N6 2.043(7) .
Li4 O6 1.989(7) 1_545
Li4 O16 2.003(6) .
Li4 O10 2.029(6) .
Li4 O8 2.072(6) 1_545
Li4 O4 2.072(6) .
S1 O2 1.431(3) .
S1 O1 1.439(3) .
S1 N1 1.569(3) .
S1 C1 1.831(4) .
S2 O4 1.430(3) .
S2 O3 1.436(3) .
S2 N1 1.566(3) .
S2 C2 1.833(4) .
C1 F3 1.313(5) .
C1 F1 1.325(4) .
C1 F2 1.326(5) .
C2 F6 1.319(5) .
C2 F4 1.320(5) .
C2 F5 1.334(5) .
S3 O5 1.428(3) .
S3 O6 1.437(3) .
S3 N2 1.564(3) .
S3 C3 1.830(4) .
S4 O7 1.425(3) .
S4 O8 1.428(3) .
S4 N2 1.568(3) .
S4 C4 1.823(4) .
O6 Li4 1.989(7) 1_565
O8 Li4 2.072(6) 1_565
C3 F9 1.313(5) .
C3 F7 1.316(6) .
C3 F8 1.328(5) .
C4 F10 1.315(5) .
C4 F11 1.320(5) .
C4 F12 1.328(5) .
S5 O10 1.424(3) .
S5 O9 1.426(3) .
S5 N3 1.571(3) .
S5 C5 1.826(4) .
S6 O12 1.433(3) .
S6 O11 1.438(3) .
S6 N3 1.559(3) .
S6 C6 1.830(4) .
C5 F15 1.307(5) .
C5 F14 1.329(5) .
C5 F13 1.329(5) .
C6 F18 1.320(5) .
C6 F16 1.323(5) .
C6 F17 1.324(4) .
S7 O14 1.427(3) .
S7 O13 1.439(3) .
S7 N4 1.566(3) .
S7 C7 1.833(4) .
S8 O16 1.430(3) .
S8 O15 1.438(3) .
S8 N4 1.572(3) .
S8 C8 1.832(4) .
O14 Li2 2.082(6) 1_545
C7 F21 1.321(6) .
C7 F20 1.327(5) .
C7 F19 1.330(5) .
C8 F22 1.315(5) .
C8 F23 1.316(5) .
C8 F24 1.319(5) .
N5 C9 1.352(5) .
N5 C13 1.356(5) .
C9 C10 1.389(5) .
C9 C14 1.498(5) .
C10 C11 1.380(6) .
C10 H10 0.9500 .
C11 C12 1.376(6) .
C11 H11 0.9500 .
C12 C13 1.394(5) .
C12 H12 0.9500 .
C13 C15 1.503(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
N6 C16 1.349(5) .
N6 C20 1.352(5) .
C16 C17 1.393(6) .
C16 C21 1.504(6) .
C17 C18 1.375(7) .
C17 H17 0.9500 .
C18 C19 1.378(7) .
C18 H18 0.9500 .
C19 C20 1.395(6) .
C19 H19 0.9500 .
C20 C22 1.499(6) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
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_4
O2 S1 O1 Li1 -126.1(3) . .
N1 S1 O1 Li1 7.8(4) . .
C1 S1 O1 Li1 120.6(3) . .
O5 Li1 O1 S1 113.4(4) . .
O3 Li1 O1 S1 1.4(4) . .
N5 Li1 O1 S1 -118.7(4) . .
O1 S1 O2 Li2 30.5(4) . .
N1 S1 O2 Li2 -106.0(4) . .
C1 S1 O2 Li2 145.2(3) . .
O11 Li2 O2 S1 134.3(3) . .
O7 Li2 O2 S1 -40.4(6) . .
O14 Li2 O2 S1 -131.3(3) 1_565 .
O9 Li2 O2 S1 48.8(4) . .
O4 S2 O3 Li1 163.9(3) . .
N1 S2 O3 Li1 32.4(4) . .
C2 S2 O3 Li1 -82.3(4) . .
O5 Li1 O3 S2 -132.8(3) . .
O1 Li1 O3 S2 -23.7(4) . .
N5 Li1 O3 S2 98.8(4) . .
O3 S2 O4 Li4 -96.0(3) . .
N1 S2 O4 Li4 38.2(3) . .
C2 S2 O4 Li4 150.0(3) . .
O6 Li4 O4 S2 157.5(2) 1_545 .
O16 Li4 O4 S2 -87.9(3) . .
O10 Li4 O4 S2 45.1(4) . .
O8 Li4 O4 S2 -107(9) 1_545 .
O4 S2 N1 S1 -151.7(2) . .
O3 S2 N1 S1 -16.5(3) . .
C2 S2 N1 S1 97.6(3) . .
O2 S1 N1 S2 135.8(2) . .
O1 S1 N1 S2 -1.4(3) . .
C1 S1 N1 S2 -115.5(2) . .
O2 S1 C1 F3 55.8(3) . .
O1 S1 C1 F3 179.4(3) . .
N1 S1 C1 F3 -58.6(3) . .
O2 S1 C1 F1 -64.2(3) . .
O1 S1 C1 F1 59.4(3) . .
N1 S1 C1 F1 -178.7(3) . .
O2 S1 C1 F2 177.3(3) . .
O1 S1 C1 F2 -59.1(3) . .
N1 S1 C1 F2 62.8(3) . .
O4 S2 C2 F6 -66.3(3) . .
O3 S2 C2 F6 170.4(3) . .
N1 S2 C2 F6 48.6(3) . .
O4 S2 C2 F4 172.2(3) . .
O3 S2 C2 F4 48.9(3) . .
N1 S2 C2 F4 -72.9(3) . .
O4 S2 C2 F5 53.0(3) . .
O3 S2 C2 F5 -70.4(3) . .
N1 S2 C2 F5 167.8(3) . .
O6 S3 O5 Li1 44.6(4) . .
N2 S3 O5 Li1 -90.9(4) . .
C3 S3 O5 Li1 159.5(4) . .
O3 Li1 O5 S3 139.1(3) . .
O1 Li1 O5 S3 42.8(5) . .
N5 Li1 O5 S3 -89.7(4) . .
O5 S3 O6 Li4 -128.7(4) . 1_565
N2 S3 O6 Li4 4.0(4) . 1_565
C3 S3 O6 Li4 117.4(4) . 1_565
O8 S4 O7 Li2 -100.3(4) . .
N2 S4 O7 Li2 35.6(5) . .
C4 S4 O7 Li2 145.0(4) . .
O11 Li2 O7 S4 -140.8(3) . .
O2 Li2 O7 S4 33.8(7) . .
O14 Li2 O7 S4 124.0(4) 1_565 .
O9 Li2 O7 S4 -54.2(5) . .
O7 S4 O8 Li4 119.3(3) . 1_565
N2 S4 O8 Li4 -14.2(4) . 1_565
C4 S4 O8 Li4 -127.2(4) . 1_565
O5 S3 N2 S4 136.0(2) . .
O6 S3 N2 S4 0.5(3) . .
C3 S3 N2 S4 -114.1(3) . .
O7 S4 N2 S3 -132.1(2) . .
O8 S4 N2 S3 4.2(3) . .
C4 S4 N2 S3 118.4(3) . .
O5 S3 C3 F9 -179.3(3) . .
O6 S3 C3 F9 -56.6(4) . .
N2 S3 C3 F9 66.0(4) . .
O5 S3 C3 F7 59.6(3) . .
O6 S3 C3 F7 -177.6(3) . .
N2 S3 C3 F7 -55.1(3) . .
O5 S3 C3 F8 -60.0(4) . .
O6 S3 C3 F8 62.8(4) . .
N2 S3 C3 F8 -174.7(3) . .
O7 S4 C4 F10 -54.4(3) . .
O8 S4 C4 F10 -177.4(3) . .
N2 S4 C4 F10 60.6(3) . .
O7 S4 C4 F11 65.8(3) . .
O8 S4 C4 F11 -57.3(3) . .
N2 S4 C4 F11 -179.2(3) . .
O7 S4 C4 F12 -174.9(3) . .
O8 S4 C4 F12 62.0(4) . .
N2 S4 C4 F12 -59.9(4) . .
O10 S5 O9 Li2 -119.3(3) . .
N3 S5 O9 Li2 14.6(4) . .
C5 S5 O9 Li2 126.8(3) . .
O11 Li2 O9 S5 -12.8(4) . .
O2 Li2 O9 S5 97.1(3) . .
O7 Li2 O9 S5 -128.8(3) . .
O14 Li2 O9 S5 94(8) 1_565 .
O9 S5 O10 Li4 100.4(4) . .
N3 S5 O10 Li4 -36.0(4) . .
C5 S5 O10 Li4 -144.7(4) . .
O6 Li4 O10 S5 141.9(3) 1_545 .
O16 Li4 O10 S5 -33.9(7) . .
O8 Li4 O10 S5 55.6(5) 1_545 .
O4 Li4 O10 S5 -123.3(3) . .
O12 S6 O11 Li2 132.1(4) . .
N3 S6 O11 Li2 -0.9(4) . .
C6 S6 O11 Li2 -114.7(4) . .
O2 Li2 O11 S6 -81.3(4) . .
O7 Li2 O11 S6 94.5(4) . .
O14 Li2 O11 S6 -172.2(3) 1_565 .
O9 Li2 O11 S6 5.2(4) . .
O11 S6 O12 Li3 -40.5(4) . .
N3 S6 O12 Li3 95.7(4) . .
C6 S6 O12 Li3 -154.5(4) . .
O13 Li3 O12 S6 -142.5(3) . .
O15 Li3 O12 S6 -45.1(5) . .
N6 Li3 O12 S6 87.2(4) . .
O12 S6 N3 S5 -136.3(2) . .
O11 S6 N3 S5 -0.3(3) . .
C6 S6 N3 S5 114.1(3) . .
O10 S5 N3 S6 130.9(2) . .
O9 S5 N3 S6 -6.1(3) . .
C5 S5 N3 S6 -119.9(3) . .
O10 S5 C5 F15 57.3(3) . .
O9 S5 C5 F15 -179.2(3) . .
N3 S5 C5 F15 -57.4(3) . .
O10 S5 C5 F14 -63.1(3) . .
O9 S5 C5 F14 60.3(3) . .
N3 S5 C5 F14 -177.9(3) . .
O10 S5 C5 F13 178.4(3) . .
O9 S5 C5 F13 -58.1(3) . .
N3 S5 C5 F13 63.7(3) . .
O12 S6 C6 F18 -60.1(3) . .
O11 S6 C6 F18 177.3(3) . .
N3 S6 C6 F18 54.4(3) . .
O12 S6 C6 F16 179.7(3) . .
O11 S6 C6 F16 57.1(3) . .
N3 S6 C6 F16 -65.9(3) . .
O12 S6 C6 F17 60.1(3) . .
O11 S6 C6 F17 -62.4(3) . .
N3 S6 C6 F17 174.6(3) . .
O14 S7 O13 Li3 -161.5(3) . .
N4 S7 O13 Li3 -30.1(4) . .
C7 S7 O13 Li3 84.8(4) . .
O12 Li3 O13 S7 128.9(3) . .
O15 Li3 O13 S7 17.5(5) . .
N6 Li3 O13 S7 -105.8(4) . .
O13 S7 O14 Li2 97.7(3) . 1_545
N4 S7 O14 Li2 -36.5(3) . 1_545
C7 S7 O14 Li2 -148.6(3) . 1_545
O16 S8 O15 Li3 119.3(4) . .
N4 S8 O15 Li3 -14.4(4) . .
C8 S8 O15 Li3 -127.4(4) . .
O12 Li3 O15 S8 -104.5(4) . .
O13 Li3 O15 S8 7.1(5) . .
N6 Li3 O15 S8 129.1(4) . .
O15 S8 O16 Li4 -37.7(4) . .
N4 S8 O16 Li4 98.3(4) . .
C8 S8 O16 Li4 -152.5(4) . .
O6 Li4 O16 S8 -129.4(3) 1_545 .
O10 Li4 O16 S8 46.4(6) . .
O8 Li4 O16 S8 -44.4(4) 1_545 .
O4 Li4 O16 S8 136.4(3) . .
O14 S7 N4 S8 154.1(2) . .
O13 S7 N4 S8 19.1(3) . .
C7 S7 N4 S8 -94.9(3) . .
O16 S8 N4 S7 -136.1(2) . .
O15 S8 N4 S7 0.6(3) . .
C8 S8 N4 S7 114.9(3) . .
O14 S7 C7 F21 66.8(3) . .
O13 S7 C7 F21 -170.1(3) . .
N4 S7 C7 F21 -48.2(3) . .
O14 S7 C7 F20 -52.6(4) . .
O13 S7 C7 F20 70.4(4) . .
N4 S7 C7 F20 -167.6(3) . .
O14 S7 C7 F19 -171.8(3) . .
O13 S7 C7 F19 -48.7(4) . .
N4 S7 C7 F19 73.3(4) . .
O16 S8 C8 F22 68.0(3) . .
O15 S8 C8 F22 -55.5(3) . .
N4 S8 C8 F22 -177.2(3) . .
O16 S8 C8 F23 -171.7(3) . .
O15 S8 C8 F23 64.8(4) . .
N4 S8 C8 F23 -56.9(4) . .
O16 S8 C8 F24 -51.4(3) . .
O15 S8 C8 F24 -174.8(3) . .
N4 S8 C8 F24 63.4(3) . .
O5 Li1 N5 C9 -81.6(4) . .
O3 Li1 N5 C9 46.8(5) . .
O1 Li1 N5 C9 151.9(3) . .
O5 Li1 N5 C13 98.1(4) . .
O3 Li1 N5 C13 -133.4(4) . .
O1 Li1 N5 C13 -28.4(5) . .
C13 N5 C9 C10 -0.1(5) . .
Li1 N5 C9 C10 179.7(4) . .
C13 N5 C9 C14 -179.5(3) . .
Li1 N5 C9 C14 0.2(5) . .
N5 C9 C10 C11 -0.2(6) . .
C14 C9 C10 C11 179.2(4) . .
C9 C10 C11 C12 0.2(6) . .
C10 C11 C12 C13 0.0(6) . .
C9 N5 C13 C12 0.4(5) . .
Li1 N5 C13 C12 -179.4(4) . .
C9 N5 C13 C15 179.2(3) . .
Li1 N5 C13 C15 -0.5(5) . .
C11 C12 C13 N5 -0.3(6) . .
C11 C12 C13 C15 -179.1(4) . .
O12 Li3 N6 C16 -102.5(4) . .
O13 Li3 N6 C16 131.2(4) . .
O15 Li3 N6 C16 24.6(5) . .
O12 Li3 N6 C20 77.0(4) . .
O13 Li3 N6 C20 -49.2(5) . .
O15 Li3 N6 C20 -155.9(3) . .
C20 N6 C16 C17 -0.4(6) . .
Li3 N6 C16 C17 179.2(4) . .
C20 N6 C16 C21 -179.1(4) . .
Li3 N6 C16 C21 0.5(5) . .
N6 C16 C17 C18 0.6(7) . .
C21 C16 C17 C18 179.3(4) . .
C16 C17 C18 C19 -0.5(7) . .
C17 C18 C19 C20 0.1(7) . .
C16 N6 C20 C19 0.0(6) . .
Li3 N6 C20 C19 -179.6(4) . .
C16 N6 C20 C22 178.6(4) . .
Li3 N6 C20 C22 -0.9(5) . .
C18 C19 C20 N6 0.1(7) . .
C18 C19 C20 C22 -178.4(4) . .
