#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/74/1507492.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_1507492
loop_
_publ_author_name
'Rhodes, Christopher P.'
'Khan, Masood'
'Frech, Roger'
_publ_section_title
;
 Crystalline Phases of Poly(Ethylene Oxide) Oligomers and Sodium
 Triflate:  Changes in Coordination and Conformation with Chain
 Length
;
_journal_issue                   40
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              10330
_journal_paper_doi               10.1021/jp0141981
_journal_volume                  106
_journal_year                    2002
_chemical_formula_sum            'C38 H72 F18 Li6 O34 S6'
_chemical_formula_weight         1648.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.550(15)
_cell_angle_beta                 100.628(16)
_cell_angle_gamma                111.661(15)
_cell_formula_units_Z            2
_cell_length_a                   13.110(3)
_cell_length_b                   16.496(4)
_cell_length_c                   19.382(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      4.87
_cell_volume                     3587.2(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12210
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.42
_refine_diff_density_max         2.168
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         11775
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1031P)²+6.6305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                7889
_reflns_number_total             11775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rf007a.cif
_cod_data_source_block           rf007a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3587.4(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507492
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.07408(8) 0.24781(7) 0.72494(5) 0.0283(2) Uani 1 1 d D .
F1 F -0.1169(2) 0.2638(3) 0.7128(2) 0.0875(11) Uani 1 1 d D .
F2 F 0.0323(3) 0.3929(2) 0.75182(17) 0.0665(8) Uani 1 1 d D .
F3 F -0.0294(2) 0.3084(2) 0.63695(15) 0.0672(8) Uani 1 1 d D .
O1 O -0.0975(2) 0.0909(2) 0.82057(17) 0.0448(9) Uani 1 1 d . .
O2 O 0.0479(2) 0.02829(19) 0.78006(15) 0.0371(7) Uani 1 1 d . .
O3 O 0.2519(2) 0.17797(18) 0.81872(14) 0.0309(7) Uani 1 1 d . .
O4 O 0.3797(2) 0.37660(19) 0.85028(14) 0.0361(7) Uani 1 1 d . .
O5 O 0.0113(3) 0.1558(2) 0.67087(17) 0.0532(10) Uani 1 1 d D .
O6 O 0.1798(2) 0.30310(19) 0.71394(14) 0.0345(7) Uani 1 1 d D .
O7 O 0.0823(2) 0.25613(19) 0.80180(14) 0.0338(7) Uani 1 1 d D .
C1 C -0.1617(5) 0.1163(4) 0.8650(4) 0.075(2) Uani 1 1 d . .
H1A H -0.2420 0.0915 0.8340 0.112 Uiso 1 1 calc R .
H1B H -0.1290 0.1843 0.8865 0.112 Uiso 1 1 calc R .
H1C H -0.1591 0.0908 0.9055 0.112 Uiso 1 1 calc R .
C2 C -0.1375(4) -0.0071(3) 0.7888(3) 0.0515(14) Uani 1 1 d . .
H2A H -0.2211 -0.0374 0.7614 0.062 Uiso 1 1 calc R .
H2B H -0.1245 -0.0331 0.8287 0.062 Uiso 1 1 calc R .
C3 C -0.0719(4) -0.0233(3) 0.7373(3) 0.0500(14) Uani 1 1 d . .
H3A H -0.0922 -0.0905 0.7164 0.060 Uiso 1 1 calc R .
H3B H -0.0893 -0.0016 0.6953 0.060 Uiso 1 1 calc R .
C4 C 0.1255(4) 0.0253(3) 0.7385(2) 0.0462(12) Uani 1 1 d . .
H4A H 0.1105 0.0473 0.6964 0.055 Uiso 1 1 calc R .
H4B H 0.1162 -0.0393 0.7178 0.055 Uiso 1 1 calc R .
C5 C 0.2440(4) 0.0868(3) 0.7906(2) 0.0422(11) Uani 1 1 d . .
H5B H 0.2593 0.0642 0.8323 0.051 Uiso 1 1 calc R .
H5C H 0.3016 0.0872 0.7638 0.051 Uiso 1 1 calc R .
C6 C 0.3574(3) 0.2392(3) 0.8787(2) 0.0372(11) Uani 1 1 d . .
H6A H 0.4245 0.2425 0.8610 0.045 Uiso 1 1 calc R .
H6B H 0.3608 0.2152 0.9207 0.045 Uiso 1 1 calc R .
C7 C 0.3610(3) 0.3340(3) 0.9048(2) 0.0359(11) Uani 1 1 d . .
H7A H 0.2872 0.3288 0.9137 0.043 Uiso 1 1 calc R .
H7B H 0.4238 0.3731 0.9527 0.043 Uiso 1 1 calc R .
C8 C 0.3674(5) 0.4615(3) 0.8708(3) 0.0533(14) Uani 1 1 d . .
H8A H 0.4255 0.5048 0.9189 0.080 Uiso 1 1 calc R .
H8B H 0.2901 0.4482 0.8755 0.080 Uiso 1 1 calc R .
H8C H 0.3780 0.4896 0.8322 0.080 Uiso 1 1 calc R .
C9 C -0.0156(3) 0.3059(3) 0.7050(2) 0.0441(11) Uani 1 1 d D .
Li1 Li 0.0798(5) 0.1570(5) 0.8407(3) 0.0306(16) Uani 1 1 d . .
S2 S 0.46648(8) 0.18691(7) 0.68234(5) 0.0306(2) Uani 1 1 d D .
F4 F 0.6753(3) 0.2928(2) 0.77338(18) 0.0689(10) Uani 1 1 d . .
F5 F 0.5818(2) 0.17614(19) 0.80109(14) 0.0525(7) Uani 1 1 d . .
F6 F 0.6488(2) 0.1569(2) 0.70918(16) 0.0650(9) Uani 1 1 d . .
O8 O 0.4389(3) 0.4177(2) 0.71326(17) 0.0467(8) Uani 1 1 d . .
O9 O 0.2867(2) 0.2552(2) 0.58531(16) 0.0456(8) Uani 1 1 d . .
O10 O 0.2431(3) 0.0853(2) 0.48769(17) 0.0492(9) Uani 1 1 d . .
O11 O 0.4351(3) 0.0784(2) 0.47103(16) 0.0458(8) Uani 1 1 d . .
O12 O 0.3991(3) 0.0884(2) 0.65594(17) 0.0489(9) Uani 1 1 d . .
O13 O 0.4266(2) 0.2399(2) 0.73138(15) 0.0406(7) Uani 1 1 d . .
O14 O 0.5032(2) 0.2251(2) 0.62752(15) 0.0404(8) Uani 1 1 d . .
C10 C 0.5574(5) 0.4684(4) 0.7578(4) 0.0736(19) Uani 1 1 d . .
H10A H 0.5856 0.5332 0.7602 0.110 Uiso 1 1 calc R .
H10B H 0.6029 0.4402 0.7353 0.110 Uiso 1 1 calc R .
H10C H 0.5649 0.4664 0.8086 0.110 Uiso 1 1 calc R .
C11 C 0.4259(4) 0.4127(3) 0.6372(3) 0.0568(13) Uani 1 1 d . .
H11A H 0.4802 0.3910 0.6187 0.068 Uiso 1 1 calc R .
H11B H 0.4442 0.4753 0.6341 0.068 Uiso 1 1 calc R .
C12 C 0.3054(4) 0.3472(4) 0.5899(2) 0.0554(12) Uani 1 1 d . .
H12B H 0.2506 0.3639 0.6121 0.066 Uiso 1 1 calc R .
H12C H 0.2927 0.3511 0.5391 0.066 Uiso 1 1 calc R .
C13 C 0.1720(4) 0.1889(5) 0.5395(3) 0.0682(18) Uani 1 1 d . .
H13A H 0.1542 0.1980 0.4910 0.082 Uiso 1 1 calc R .
H13B H 0.1156 0.1970 0.5648 0.082 Uiso 1 1 calc R .
C14 C 0.1651(4) 0.0949(5) 0.5273(3) 0.069(2) Uani 1 1 d . .
H14A H 0.1860 0.0866 0.5759 0.083 Uiso 1 1 calc R .
H14B H 0.0856 0.0472 0.4979 0.083 Uiso 1 1 calc R .
C15 C 0.2468(5) -0.0027(3) 0.4707(3) 0.0624(18) Uani 1 1 d . .
H15A H 0.1694 -0.0534 0.4406 0.075 Uiso 1 1 calc R .
H15B H 0.2720 -0.0136 0.5176 0.075 Uiso 1 1 calc R .
C16 C 0.3292(5) -0.0009(3) 0.4283(3) 0.0582(16) Uani 1 1 d . .
H16A H 0.3405 -0.0583 0.4198 0.070 Uiso 1 1 calc R .
H16B H 0.2998 0.0031 0.3790 0.070 Uiso 1 1 calc R .
C17 C 0.5219(5) 0.0853(4) 0.4357(3) 0.0698(16) Uani 1 1 d . .
H17A H 0.5405 0.0325 0.4330 0.105 Uiso 1 1 calc R .
H17B H 0.5912 0.1436 0.4647 0.105 Uiso 1 1 calc R .
H17C H 0.4940 0.0846 0.3849 0.105 Uiso 1 1 calc R .
C18 C 0.5996(3) 0.2033(3) 0.7446(2) 0.0370(11) Uani 1 1 d D .
Li2 Li 0.3391(6) 0.3120(5) 0.7398(4) 0.0362(17) Uani 1 1 d . .
S3 S 0.42476(8) 0.26843(7) 0.39856(5) 0.0304(2) Uani 1 1 d D .
F7 F 0.2406(2) 0.2964(2) 0.38670(16) 0.0643(9) Uani 1 1 d . .
F8 F 0.3972(3) 0.4207(2) 0.43236(17) 0.0637(9) Uani 1 1 d . .
F10 F 0.9134(3) 0.2434(2) 0.48277(14) 0.0727(10) Uani 1 1 d . .
F9 F 0.3374(3) 0.3425(2) 0.31547(15) 0.0698(9) Uani 1 1 d . .
O15 O 0.7822(3) 0.4070(2) 0.49733(17) 0.0498(9) Uani 1 1 d . .
O16 O 0.7642(2) 0.46731(19) 0.38372(17) 0.0392(8) Uani 1 1 d . .
O17 O 0.6444(2) 0.31241(18) 0.26177(15) 0.0332(7) Uani 1 1 d . .
O18 O 0.5696(2) 0.11284(19) 0.18464(15) 0.0346(7) Uani 1 1 d . .
O19 O 0.3569(3) 0.1789(2) 0.34305(18) 0.0584(11) Uani 1 1 d . .
O20 O 0.5327(2) 0.3204(2) 0.38911(16) 0.0453(8) Uani 1 1 d . .
O21 O 0.4316(2) 0.27370(19) 0.47434(15) 0.0380(7) Uani 1 1 d . .
C19 C 0.7470(6) 0.3786(5) 0.5555(3) 0.078(2) Uani 1 1 d . .
H19B H 0.8128 0.4093 0.6014 0.117 Uiso 1 1 calc R .
H19C H 0.7185 0.3110 0.5411 0.117 Uiso 1 1 calc R .
H19D H 0.6855 0.3960 0.5644 0.117 Uiso 1 1 calc R .
C20 C 0.8243(4) 0.5040(3) 0.5135(3) 0.0571(16) Uani 1 1 d . .
H20A H 0.8894 0.5383 0.5607 0.069 Uiso 1 1 calc R .
H20B H 0.7627 0.5239 0.5189 0.069 Uiso 1 1 calc R .
C21 C 0.8633(4) 0.5227(3) 0.4499(3) 0.0575(16) Uani 1 1 d . .
H21A H 0.8913 0.5896 0.4570 0.069 Uiso 1 1 calc R .
H21B H 0.9266 0.5047 0.4455 0.069 Uiso 1 1 calc R .
C22 C 0.7878(4) 0.4685(3) 0.3157(3) 0.0495(12) Uani 1 1 d . .
H22A H 0.8496 0.4486 0.3111 0.059 Uiso 1 1 calc R .
H22B H 0.8129 0.5319 0.3134 0.059 Uiso 1 1 calc R .
C23 C 0.6776(4) 0.4019(3) 0.2543(2) 0.0458(11) Uani 1 1 d . .
H23A H 0.6167 0.4229 0.2584 0.055 Uiso 1 1 calc R .
H23B H 0.6892 0.3987 0.2048 0.055 Uiso 1 1 calc R .
C24 C 0.5326(3) 0.2472(3) 0.2094(2) 0.0413(11) Uani 1 1 d . .
H24A H 0.5335 0.2440 0.1578 0.050 Uiso 1 1 calc R .
H24B H 0.4740 0.2685 0.2202 0.050 Uiso 1 1 calc R .
C25 C 0.5023(3) 0.1543(3) 0.2151(2) 0.0393(11) Uani 1 1 d . .
H25A H 0.5153 0.1598 0.2684 0.047 Uiso 1 1 calc R .
H25B H 0.4195 0.1138 0.1879 0.047 Uiso 1 1 calc R .
C26 C 0.5471(4) 0.0280(3) 0.1983(3) 0.0498(13) Uani 1 1 d . .
H26A H 0.4659 -0.0159 0.1726 0.075 Uiso 1 1 calc R .
H26B H 0.5635 0.0403 0.2523 0.075 Uiso 1 1 calc R .
H26C H 0.5964 0.0013 0.1796 0.075 Uiso 1 1 calc R .
C27 C 0.3458(4) 0.3358(3) 0.3825(2) 0.0429(11) Uani 1 1 d D .
Li3 Li 0.4013(6) 0.1858(5) 0.5261(4) 0.0340(17) Uani 1 1 d . .
S4 S 0.82758(8) 0.24414(6) 0.35162(5) 0.0269(2) Uani 1 1 d D .
F11 F 0.8267(3) 0.10952(19) 0.39807(15) 0.0586(8) Uani 1 1 d . .
F12 F 0.9924(2) 0.2027(2) 0.40125(17) 0.0678(9) Uani 1 1 d . .
O22 O 0.7459(2) 0.0732(2) 0.10477(15) 0.0389(8) Uani 1 1 d . .
O23 O 0.9582(2) 0.2394(2) 0.17055(15) 0.0360(7) Uani 1 1 d . .
O24 O 1.0944(3) 0.4125(2) 0.17341(16) 0.0435(8) Uani 1 1 d . .
O25 O 1.0570(3) 0.4195(2) 0.03644(18) 0.0466(8) Uani 1 1 d . .
O26 O 0.9112(3) 0.3389(2) 0.37291(19) 0.0496(9) Uani 1 1 d . .
O27 O 0.7230(2) 0.23250(18) 0.36981(14) 0.0326(7) Uani 1 1 d . .
O28 O 0.8120(2) 0.18515(19) 0.27773(14) 0.0327(7) Uani 1 1 d . .
C28 C 0.6502(5) 0.0180(4) 0.0378(3) 0.0672(18) Uani 1 1 d . .
H28A H 0.6455 -0.0447 0.0193 0.101 Uiso 1 1 calc R .
H28B H 0.6607 0.0468 -0.0004 0.101 Uiso 1 1 calc R .
H28C H 0.5787 0.0140 0.0487 0.101 Uiso 1 1 calc R .
C29 C 0.8523(4) 0.0811(3) 0.0909(2) 0.0404(11) Uani 1 1 d . .
H29A H 0.8594 0.1028 0.0480 0.049 Uiso 1 1 calc R .
H29B H 0.8533 0.0194 0.0781 0.049 Uiso 1 1 calc R .
C30 C 0.9511(3) 0.1487(3) 0.1593(2) 0.0399(10) Uani 1 1 d . .
H30A H 0.9393 0.1311 0.2034 0.048 Uiso 1 1 calc R .
H30B H 1.0238 0.1476 0.1528 0.048 Uiso 1 1 calc R .
C31 C 1.0509(4) 0.3072(4) 0.2363(2) 0.0471(13) Uani 1 1 d . .
H31A H 1.1233 0.3020 0.2347 0.056 Uiso 1 1 calc R .
H31B H 1.0336 0.2965 0.2817 0.056 Uiso 1 1 calc R .
C32 C 1.0642(4) 0.4007(4) 0.2386(2) 0.0520(15) Uani 1 1 d . .
H32A H 0.9911 0.4057 0.2383 0.062 Uiso 1 1 calc R .
H32B H 1.1255 0.4490 0.2845 0.062 Uiso 1 1 calc R .
C33 C 1.1087(4) 0.4992(3) 0.1655(3) 0.0532(15) Uani 1 1 d . .
H33A H 1.1689 0.5514 0.2098 0.064 Uiso 1 1 calc R .
H33B H 1.0356 0.5052 0.1605 0.064 Uiso 1 1 calc R .
C34 C 1.1435(4) 0.5007(3) 0.0972(3) 0.0535(14) Uani 1 1 d . .
H34A H 1.1490 0.5577 0.0870 0.064 Uiso 1 1 calc R .
H34B H 1.2197 0.4997 0.1037 0.064 Uiso 1 1 calc R .
C35 C 1.0821(5) 0.4135(4) -0.0320(3) 0.0657(16) Uani 1 1 d . .
H35A H 1.0838 0.4675 -0.0451 0.099 Uiso 1 1 calc R .
H35B H 1.0224 0.3563 -0.0716 0.099 Uiso 1 1 calc R .
H35C H 1.1574 0.4126 -0.0267 0.099 Uiso 1 1 calc R .
C36 C 0.8934(4) 0.1979(3) 0.4119(2) 0.0412(11) Uani 1 1 d D .
Li4 Li 0.6817(5) 0.3371(5) 0.3837(3) 0.0320(17) Uani 1 1 d . .
S5 S 0.76651(9) 0.30437(8) 0.07655(6) 0.0363(3) Uani 1 1 d D .
F13 F 0.5854(3) 0.1919(2) -0.03840(17) 0.0705(10) Uani 1 1 d . .
F14 F 0.6737(3) 0.3286(2) -0.04275(15) 0.0644(9) Uani 1 1 d . .
F15 F 0.5724(2) 0.3109(2) 0.03173(16) 0.0635(8) Uani 1 1 d . .
O29 O 0.7145(2) 0.2497(2) 0.11814(15) 0.0396(7) Uani 1 1 d . .
O30 O 0.8317(2) 0.2681(2) 0.03572(15) 0.0392(7) Uani 1 1 d . .
O31 O 0.8170(3) 0.4031(2) 0.11241(19) 0.0581(11) Uani 1 1 d . .
C37 C 0.6434(4) 0.2835(4) 0.0029(2) 0.0493(13) Uani 1 1 d D .
Li5 Li 0.7318(6) 0.1757(5) 0.1775(4) 0.0339(17) Uani 1 1 d . .
Li6 Li 0.9961(6) 0.3085(5) 0.0761(4) 0.0380(18) Uani 1 1 d . .
S6 S 1.16929(18) 0.24047(17) 0.02439(11) 0.0389(6) Uani 0.50 1 d PD 1
F16 F 1.1489(5) 0.0980(4) 0.0544(4) 0.0652(17) Uiso 0.50 1 d PD 1
F17 F 1.3185(4) 0.1789(4) 0.0599(3) 0.0442(12) Uiso 0.50 1 d PD 1
F18 F 1.2505(4) 0.2191(3) 0.1466(3) 0.0405(12) Uiso 0.50 1 d PD 1
O32 O 1.2656(6) 0.3418(4) 0.0562(4) 0.055(2) Uiso 0.50 1 d PD 1
O33 O 1.0574(5) 0.2223(5) 0.0389(4) 0.0354(18) Uiso 0.50 1 d PD 1
O34 O 1.1451(5) 0.1727(4) -0.0545(3) 0.0297(15) Uiso 0.50 1 d PD 1
C38 C 1.2274(6) 0.1821(5) 0.0747(4) 0.045(2) Uiso 0.50 1 d PD 1
S6A S 1.12481(16) 0.18062(13) 0.01323(10) 0.0260(4) Uani 0.50 1 d PD 2
F17A F 1.3526(6) 0.2442(6) 0.0676(4) 0.090(2) Uiso 0.50 1 d PD 2
F16A F 1.2733(6) 0.2809(5) 0.1502(3) 0.0743(19) Uiso 0.50 1 d PD 2
F18A F 1.3025(8) 0.3375(5) 0.0714(5) 0.104(3) Uiso 0.50 1 d PD 2
O33A O 1.0912(8) 0.0935(5) 0.0236(5) 0.079(3) Uiso 0.50 1 d PD 2
O34A O 1.1485(5) 0.1979(4) -0.0540(3) 0.0311(16) Uiso 0.50 1 d PD 2
O32A O 1.0673(6) 0.2390(5) 0.0394(4) 0.043(2) Uiso 0.50 1 d PD 2
C38A C 1.2656(6) 0.2585(6) 0.0791(4) 0.058(3) Uiso 0.50 1 d PD 2
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'
F F 0.0171 0.0103 '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 S1 O6 114.5(2) . .
O5 S1 O7 116.09(19) . .
O6 S1 O7 114.49(16) . .
O5 S1 C9 104.0(2) . .
O6 S1 C9 102.68(19) . .
O7 S1 C9 102.48(19) . .
O5 S1 Li1 86.47(19) . .
O6 S1 Li1 120.11(17) . .
O7 S1 Li1 33.14(17) . .
C9 S1 Li1 126.8(2) . .
C1 O1 C2 113.1(4) . .
C1 O1 Li1 127.3(3) . .
C2 O1 Li1 109.6(3) . .
C4 O2 C3 115.0(3) . .
C4 O2 Li1 113.6(3) . .
C3 O2 Li1 110.0(3) . .
C5 O3 C6 111.5(3) . .
C5 O3 Li1 105.1(3) . .
C6 O3 Li1 118.8(3) . .
C7 O4 C8 109.8(3) . .
C7 O4 Li2 126.9(3) . .
C8 O4 Li2 114.9(3) . .
S1 O6 Li2 133.9(3) . .
S1 O7 Li1 123.1(3) . .
O1 C2 C3 107.0(4) . .
O2 C3 C2 106.7(4) . .
O2 C4 C5 107.2(3) . .
O3 C5 C4 107.6(4) . .
O3 C6 C7 108.7(3) . .
O4 C7 C6 110.2(3) . .
F1 C9 F3 109.2(4) . .
F1 C9 F2 107.4(4) . .
F3 C9 F2 107.3(4) . .
F1 C9 S1 110.7(3) . .
F3 C9 S1 111.4(3) . .
F2 C9 S1 110.7(3) . .
O34A Li1 O7 114.7(4) 1_456 .
O34A Li1 O34 11.7(3) 1_456 1_456
O7 Li1 O34 126.3(4) . 1_456
O34A Li1 O2 117.6(4) 1_456 .
O7 Li1 O2 126.0(3) . .
O34 Li1 O2 106.0(4) 1_456 .
O34A Li1 O1 106.5(4) 1_456 .
O7 Li1 O1 97.3(3) . .
O34 Li1 O1 104.0(4) 1_456 .
O2 Li1 O1 80.4(2) . .
O34A Li1 O3 92.2(3) 1_456 .
O7 Li1 O3 88.0(3) . .
O34 Li1 O3 91.2(3) 1_456 .
O2 Li1 O3 77.7(3) . .
O1 Li1 O3 156.1(3) . .
O34A Li1 S1 136.0(4) 1_456 .
O7 Li1 S1 23.72(12) . .
O34 Li1 S1 146.9(3) 1_456 .
O2 Li1 S1 102.4(2) . .
O1 Li1 S1 97.0(3) . .
O3 Li1 S1 78.7(2) . .
O12 S2 O13 115.1(2) . .
O12 S2 O14 115.82(19) . .
O13 S2 O14 114.4(2) . .
O12 S2 C18 102.8(2) . .
O13 S2 C18 102.47(19) . .
O14 S2 C18 103.56(19) . .
O12 S2 Li3 89.96(19) . .
O13 S2 Li3 112.7(2) . .
O14 S2 Li3 33.46(17) . .
C18 S2 Li3 132.8(2) . .
C10 O8 C11 110.9(4) . .
C10 O8 Li2 117.2(4) . .
C11 O8 Li2 121.9(3) . .
C12 O9 C13 111.3(4) . .
C12 O9 Li3 119.2(3) . .
C13 O9 Li3 100.7(3) . .
C14 O10 C15 115.1(4) . .
C14 O10 Li3 117.4(4) . .
C15 O10 Li3 109.5(4) . .
C17 O11 C16 112.1(4) . .
C17 O11 Li3 127.0(4) . .
C16 O11 Li3 109.3(4) . .
S2 O13 Li2 146.0(3) . .
S2 O14 Li3 122.7(3) . .
O8 C11 C12 109.7(4) . .
O9 C12 C11 108.9(4) . .
O9 C13 C14 108.0(4) . .
O10 C14 C13 107.8(5) . .
O10 C15 C16 107.6(4) . .
O11 C16 C15 107.5(4) . .
F5 C18 F6 108.4(4) . .
F5 C18 F4 107.0(3) . .
F6 C18 F4 107.3(4) . .
F5 C18 S2 111.4(3) . .
F6 C18 S2 111.5(3) . .
F4 C18 S2 111.1(3) . .
O13 Li2 O6 143.6(4) . .
O13 Li2 O4 104.6(3) . .
O6 Li2 O4 95.8(3) . .
O13 Li2 O8 98.7(3) . .
O6 Li2 O8 107.3(4) . .
O4 Li2 O8 99.6(3) . .
O19 S3 O20 115.1(2) . .
O19 S3 O21 115.8(2) . .
O20 S3 O21 113.97(17) . .
O19 S3 C27 104.7(2) . .
O20 S3 C27 102.1(2) . .
O21 S3 C27 102.7(2) . .
C20 O15 C19 113.2(4) . .
C20 O15 Li4 109.0(4) . .
C19 O15 Li4 122.6(3) . .
C22 O16 C21 114.5(4) . .
C22 O16 Li4 112.7(3) . .
C21 O16 Li4 110.5(4) . .
C23 O17 C24 110.7(3) . .
C23 O17 Li4 106.4(3) . .
C24 O17 Li4 121.4(3) . .
C26 O18 C25 109.7(3) . .
C26 O18 Li5 113.0(3) . .
C25 O18 Li5 129.0(3) . .
S3 O20 Li4 151.5(3) . .
S3 O21 Li3 135.7(3) . .
O15 C20 C21 106.5(4) . .
O16 C21 C20 106.3(4) . .
O16 C22 C23 106.3(4) . .
O17 C23 C22 107.8(4) . .
O17 C24 C25 110.0(4) . .
O18 C25 C24 111.3(4) . .
F8 C27 F7 107.5(4) . .
F8 C27 F9 107.9(4) . .
F7 C27 F9 108.1(3) . .
F8 C27 S3 111.5(3) . .
F7 C27 S3 111.0(3) . .
F9 C27 S3 110.6(3) . .
O21 Li3 O14 117.8(3) . .
O21 Li3 O10 115.0(4) . .
O14 Li3 O10 123.5(4) . .
O21 Li3 O11 107.4(3) . .
O14 Li3 O11 100.5(4) . .
O10 Li3 O11 81.5(3) . .
O21 Li3 O9 89.3(3) . .
O14 Li3 O9 86.5(3) . .
O10 Li3 O9 75.2(3) . .
O11 Li3 O9 155.5(3) . .
O21 Li3 S2 138.3(3) . .
O14 Li3 S2 23.89(13) . .
O10 Li3 S2 99.6(3) . .
O11 Li3 S2 99.9(3) . .
O9 Li3 S2 77.16(19) . .
O26 S4 O27 115.16(19) . .
O26 S4 O28 114.40(19) . .
O27 S4 O28 115.01(15) . .
O26 S4 C36 104.2(2) . .
O27 S4 C36 103.1(2) . .
O28 S4 C36 102.66(19) . .
O26 S4 Li4 81.0(2) . .
O27 S4 Li4 36.59(18) . .
O28 S4 Li4 123.74(17) . .
C36 S4 Li4 126.6(2) . .
C28 O22 C29 111.0(3) . .
C28 O22 Li5 116.1(4) . .
C29 O22 Li5 123.5(3) . .
C30 O23 C31 111.4(3) . .
C30 O23 Li6 119.1(3) . .
C31 O23 Li6 102.1(3) . .
C33 O24 C32 114.4(4) . .
C33 O24 Li6 109.8(4) . .
C32 O24 Li6 116.3(3) . .
C35 O25 C34 112.0(4) . .
C35 O25 Li6 125.8(4) . .
C34 O25 Li6 109.2(3) . .
S4 O27 Li4 117.6(3) . .
S4 O28 Li5 131.3(3) . .
O22 C29 C30 109.4(3) . .
O23 C30 C29 109.0(4) . .
O23 C31 C32 108.5(4) . .
O24 C32 C31 106.5(4) . .
O24 C33 C34 107.1(4) . .
O25 C34 C33 107.2(4) . .
F10 C36 F11 107.5(4) . .
F10 C36 F12 108.6(3) . .
F11 C36 F12 107.0(4) . .
F10 C36 S4 111.3(3) . .
F11 C36 S4 111.5(3) . .
F12 C36 S4 110.8(3) . .
O20 Li4 O27 120.3(4) . .
O20 Li4 O16 107.1(4) . .
O27 Li4 O16 132.3(4) . .
O20 Li4 O15 101.6(3) . .
O27 Li4 O15 95.3(3) . .
O16 Li4 O15 79.6(2) . .
O20 Li4 O17 97.0(3) . .
O27 Li4 O17 90.0(3) . .
O16 Li4 O17 78.5(3) . .
O15 Li4 O17 154.6(4) . .
O20 Li4 S4 145.3(3) . .
O27 Li4 S4 25.85(13) . .
O16 Li4 S4 106.5(3) . .
O15 Li4 S4 92.6(3) . .
O17 Li4 S4 81.4(2) . .
O31 S5 O29 116.6(2) . .
O31 S5 O30 116.1(2) . .
O29 S5 O30 113.7(2) . .
O31 S5 C37 102.2(2) . .
O29 S5 C37 102.5(2) . .
O30 S5 C37 102.9(2) . .
O31 S5 Li6 91.6(2) . .
O29 S5 Li6 111.5(2) . .
O30 S5 Li6 32.99(17) . .
C37 S5 Li6 132.4(2) . .
S5 O29 Li5 145.6(3) . .
S5 O30 Li6 123.0(3) . .
F14 C37 F15 107.8(4) . .
F14 C37 F13 107.6(4) . .
F15 C37 F13 108.6(4) . .
F14 C37 S5 112.0(3) . .
F15 C37 S5 110.3(3) . .
F13 C37 S5 110.3(4) . .
O29 Li5 O28 142.4(4) . .
O29 Li5 O22 101.8(3) . .
O28 Li5 O22 105.8(4) . .
O29 Li5 O18 102.7(3) . .
O28 Li5 O18 95.2(3) . .
O22 Li5 O18 103.5(3) . .
O32A Li6 O33 7.0(4) . .
O32A Li6 O30 121.9(4) . .
O33 Li6 O30 117.4(4) . .
O32A Li6 O24 113.6(4) . .
O33 Li6 O24 116.4(4) . .
O30 Li6 O24 123.2(4) . .
O32A Li6 O25 101.4(4) . .
O33 Li6 O25 108.0(4) . .
O30 Li6 O25 99.1(4) . .
O24 Li6 O25 80.3(3) . .
O32A Li6 O23 94.3(4) . .
O33 Li6 O23 88.9(4) . .
O30 Li6 O23 88.7(3) . .
O24 Li6 O23 75.6(3) . .
O25 Li6 O23 155.0(3) . .
O32A Li6 S5 143.9(4) . .
O33 Li6 S5 138.2(3) . .
O30 Li6 S5 24.04(14) . .
O24 Li6 S5 99.3(3) . .
O25 Li6 S5 98.5(3) . .
O23 Li6 S5 79.1(2) . .
O33 S6 O34 107.9(3) . .
O33 S6 O32 118.8(4) . .
O34 S6 O32 122.5(4) . .
O33 S6 C38 103.7(4) . .
O34 S6 C38 95.7(4) . .
O32 S6 C38 103.4(4) . .
S6 O33 Li6 129.7(5) . .
S6 O34 Li1 137.9(5) . 1_654
F16 C38 F17 108.3(7) . .
F16 C38 F18 107.0(7) . .
F17 C38 F18 109.5(6) . .
F16 C38 S6 107.1(5) . .
F17 C38 S6 112.5(6) . .
F18 C38 S6 112.2(6) . .
O33A S6A O34A 125.3(5) . .
O33A S6A O32A 118.1(5) . .
O34A S6A O32A 105.6(5) . .
O33A S6A C38A 107.9(5) . .
O34A S6A C38A 98.0(4) . .
O32A S6A C38A 95.9(4) . .
S6A O34A Li1 141.7(4) . 1_654
S6A O32A Li6 176.7(7) . .
F18A C38A F17A 93.9(8) . .
F18A C38A F16A 102.1(8) . .
F17A C38A F16A 111.1(8) . .
F18A C38A S6A 111.1(7) . .
F17A C38A S6A 117.9(6) . .
F16A C38A S6A 116.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O5 1.428(3) .
S1 O6 1.439(3) .
S1 O7 1.441(3) .
S1 C9 1.817(5) .
S1 Li1 2.999(7) .
F1 C9 1.309(5) .
F2 C9 1.323(5) .
F3 C9 1.310(5) .
O1 C1 1.404(7) .
O1 C2 1.423(6) .
O1 Li1 2.079(7) .
O2 C4 1.417(6) .
O2 C3 1.435(5) .
O2 Li1 1.993(7) .
O3 C5 1.423(5) .
O3 C6 1.439(4) .
O3 Li1 2.290(7) .
O4 C7 1.418(5) .
O4 C8 1.434(6) .
O4 Li2 2.005(7) .
O6 Li2 1.996(8) .
O7 Li1 1.958(8) .
C2 C3 1.470(7) .
C4 C5 1.485(6) .
C6 C7 1.498(6) .
Li1 O34A 1.901(8) 1_456
Li1 O34 1.965(8) 1_456
S2 O12 1.427(3) .
S2 O13 1.430(3) .
S2 O14 1.435(3) .
S2 C18 1.813(4) .
S2 Li3 2.984(7) .
F4 C18 1.332(5) .
F5 C18 1.311(5) .
F6 C18 1.318(5) .
O8 C10 1.429(6) .
O8 C11 1.430(5) .
O8 Li2 2.007(8) .
O9 C12 1.422(6) .
O9 C13 1.432(5) .
O9 Li3 2.476(8) .
O10 C14 1.416(7) .
O10 C15 1.428(7) .
O10 Li3 1.969(7) .
O11 C17 1.417(6) .
O11 C16 1.419(6) .
O11 Li3 2.069(8) .
O13 Li2 1.933(8) .
O14 Li3 1.954(7) .
C11 C12 1.487(7) .
C13 C14 1.474(9) .
C15 C16 1.471(8) .
S3 O19 1.417(3) .
S3 O20 1.431(3) .
S3 O21 1.433(3) .
S3 C27 1.819(5) .
F7 C27 1.318(5) .
F8 C27 1.317(5) .
F10 C36 1.313(5) .
F9 C27 1.319(5) .
O15 C20 1.414(6) .
O15 C19 1.414(7) .
O15 Li4 2.108(7) .
O16 C22 1.412(6) .
O16 C21 1.445(5) .
O16 Li4 2.017(8) .
O17 C23 1.430(5) .
O17 C24 1.439(5) .
O17 Li4 2.221(7) .
O18 C26 1.423(6) .
O18 C25 1.425(5) .
O18 Li5 2.041(8) .
O20 Li4 1.897(7) .
O21 Li3 1.929(8) .
C20 C21 1.476(8) .
C22 C23 1.499(6) .
C24 C25 1.474(7) .
S4 O26 1.435(3) .
S4 O27 1.435(3) .
S4 O28 1.444(3) .
S4 C36 1.804(5) .
S4 Li4 2.919(7) .
F11 C36 1.318(5) .
F12 C36 1.327(5) .
O22 C28 1.432(5) .
O22 C29 1.435(5) .
O22 Li5 2.003(8) .
O23 C30 1.423(5) .
O23 C31 1.436(5) .
O23 Li6 2.421(9) .
O24 C33 1.424(6) .
O24 C32 1.429(6) .
O24 Li6 2.001(7) .
O25 C35 1.413(6) .
O25 C34 1.435(5) .
O25 Li6 2.106(9) .
O27 Li4 1.963(8) .
O28 Li5 1.969(7) .
C29 C30 1.495(6) .
C31 C32 1.474(8) .
C33 C34 1.480(8) .
S5 O31 1.428(3) .
S5 O29 1.429(3) .
S5 O30 1.450(3) .
S5 C37 1.804(5) .
S5 Li6 2.987(7) .
F13 C37 1.349(6) .
F14 C37 1.317(6) .
F15 C37 1.326(6) .
O29 Li5 1.918(8) .
O30 Li6 1.939(7) .
Li6 O32A 1.823(11) .
Li6 O33 1.932(10) .
S6 O33 1.480(6) .
S6 O34 1.545(5) .
S6 O32 1.551(6) .
S6 C38 1.788(8) .
F16 C38 1.289(8) .
F17 C38 1.296(8) .
F18 C38 1.298(8) .
O34 Li1 1.965(8) 1_654
S6A O33A 1.418(8) .
S6A O34A 1.465(6) .
S6A O32A 1.477(8) .
S6A C38A 1.801(7) .
F17A C38A 1.294(9) .
F16A C38A 1.308(8) .
F18A C38A 1.271(9) .
O34A Li1 1.901(8) 1_654
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_4
O5 S1 O6 Li2 -81.5(4) .
O7 S1 O6 Li2 56.2(4) .
C9 S1 O6 Li2 166.4(4) .
Li1 S1 O6 Li2 19.3(4) .
O5 S1 O7 Li1 28.9(4) .
O6 S1 O7 Li1 -108.1(3) .
C9 S1 O7 Li1 141.5(3) .
C1 O1 C2 C3 173.4(5) .
Li1 O1 C2 C3 -38.1(5) .
C4 O2 C3 C2 -176.7(4) .
Li1 O2 C3 C2 -47.0(5) .
O1 C2 C3 O2 55.8(5) .
C3 O2 C4 C5 176.5(4) .
Li1 O2 C4 C5 48.5(5) .
C6 O3 C5 C4 170.7(3) .
Li1 O3 C5 C4 40.6(4) .
O2 C4 C5 O3 -59.5(5) .
C5 O3 C6 C7 179.1(3) .
Li1 O3 C6 C7 -58.5(4) .
C8 O4 C7 C6 172.2(3) .
Li2 O4 C7 C6 26.0(5) .
O3 C6 C7 O4 -71.4(4) .
O5 S1 C9 F1 60.6(4) .
O6 S1 C9 F1 -179.7(3) .
O7 S1 C9 F1 -60.7(3) .
Li1 S1 C9 F1 -35.6(4) .
O5 S1 C9 F3 -61.1(3) .
O6 S1 C9 F3 58.6(3) .
O7 S1 C9 F3 177.6(3) .
Li1 S1 C9 F3 -157.3(3) .
O5 S1 C9 F2 179.6(3) .
O6 S1 C9 F2 -60.7(3) .
O7 S1 C9 F2 58.3(3) .
Li1 S1 C9 F2 83.4(3) .
S1 O7 Li1 O34A 157.2(3) 1_456
S1 O7 Li1 O34 155.8(4) 1_456
S1 O7 Li1 O2 -7.5(6) .
S1 O7 Li1 O1 -90.9(3) .
S1 O7 Li1 O3 65.7(3) .
C4 O2 Li1 O34A -105.5(5) 1_456
C3 O2 Li1 O34A 124.0(4) 1_456
C4 O2 Li1 O7 58.7(5) .
C3 O2 Li1 O7 -71.7(5) .
C4 O2 Li1 O34 -107.3(4) 1_456
C3 O2 Li1 O34 122.2(4) 1_456
C4 O2 Li1 O1 150.8(3) .
C3 O2 Li1 O1 20.4(4) .
C4 O2 Li1 O3 -19.6(3) .
C3 O2 Li1 O3 -150.1(3) .
C4 O2 Li1 S1 55.7(4) .
C3 O2 Li1 S1 -74.8(3) .
C1 O1 Li1 O34A 37.1(7) 1_456
C2 O1 Li1 O34A -105.7(5) 1_456
C1 O1 Li1 O7 -81.4(5) .
C2 O1 Li1 O7 135.8(3) .
C1 O1 Li1 O34 49.0(6) 1_456
C2 O1 Li1 O34 -93.8(4) 1_456
C1 O1 Li1 O2 153.3(5) .
C2 O1 Li1 O2 10.5(4) .
C1 O1 Li1 O3 176.9(9) .
C2 O1 Li1 O3 34.1(11) .
C1 O1 Li1 S1 -105.3(5) .
C2 O1 Li1 S1 111.9(3) .
C5 O3 Li1 O34A 105.0(4) 1_456
C6 O3 Li1 O34A -20.6(5) 1_456
C5 O3 Li1 O7 -140.3(3) .
C6 O3 Li1 O7 94.1(3) .
C5 O3 Li1 O34 93.4(3) 1_456
C6 O3 Li1 O34 -32.3(4) 1_456
C5 O3 Li1 O2 -12.8(3) .
C6 O3 Li1 O2 -138.4(3) .
C5 O3 Li1 O1 -36.7(10) .
C6 O3 Li1 O1 -162.3(9) .
C5 O3 Li1 S1 -118.4(2) .
C6 O3 Li1 S1 116.0(3) .
O5 S1 Li1 O34A 175.3(6) 1_456
O6 S1 Li1 O34A 58.9(6) 1_456
O7 S1 Li1 O34A -30.5(5) 1_456
C9 S1 Li1 O34A -79.8(6) 1_456
O5 S1 Li1 O7 -154.2(3) .
O6 S1 Li1 O7 89.3(3) .
C9 S1 Li1 O7 -49.3(4) .
O5 S1 Li1 O34 168.5(7) 1_456
O6 S1 Li1 O34 52.0(7) 1_456
O7 S1 Li1 O34 -37.3(6) 1_456
C9 S1 Li1 O34 -86.6(7) 1_456
O5 S1 Li1 O2 19.6(3) .
O6 S1 Li1 O2 -96.9(3) .
O7 S1 Li1 O2 173.8(5) .
C9 S1 Li1 O2 124.5(3) .
O5 S1 Li1 O1 -62.1(3) .
O6 S1 Li1 O1 -178.6(2) .
O7 S1 Li1 O1 92.1(4) .
C9 S1 Li1 O1 42.8(3) .
O5 S1 Li1 O3 94.1(2) .
O6 S1 Li1 O3 -22.4(3) .
O7 S1 Li1 O3 -111.7(3) .
C9 S1 Li1 O3 -161.01(19) .
O12 S2 O13 Li2 -98.0(5) .
O14 S2 O13 Li2 39.9(5) .
C18 S2 O13 Li2 151.2(5) .
Li3 S2 O13 Li2 3.3(5) .
O12 S2 O14 Li3 42.8(4) .
O13 S2 O14 Li3 -94.7(4) .
C18 S2 O14 Li3 154.6(3) .
C10 O8 C11 C12 170.9(5) .
Li2 O8 C11 C12 26.4(6) .
C13 O9 C12 C11 -179.4(4) .
Li3 O9 C12 C11 -62.8(4) .
O8 C11 C12 O9 -68.6(5) .
C12 O9 C13 C14 170.8(4) .
Li3 O9 C13 C14 43.4(5) .
C15 O10 C14 C13 -179.7(4) .
Li3 O10 C14 C13 49.0(6) .
O9 C13 C14 O10 -62.7(5) .
C14 O10 C15 C16 178.6(4) .
Li3 O10 C15 C16 -46.5(5) .
C17 O11 C16 C15 178.5(5) .
Li3 O11 C16 C15 -35.5(5) .
O10 C15 C16 O11 54.1(5) .
O12 S2 C18 F5 -62.5(3) .
O13 S2 C18 F5 57.3(3) .
O14 S2 C18 F5 176.6(3) .
Li3 S2 C18 F5 -164.6(3) .
O12 S2 C18 F6 58.7(4) .
O13 S2 C18 F6 178.5(3) .
O14 S2 C18 F6 -62.2(4) .
Li3 S2 C18 F6 -43.4(5) .
O12 S2 C18 F4 178.4(3) .
O13 S2 C18 F4 -61.9(4) .
O14 S2 C18 F4 57.4(4) .
Li3 S2 C18 F4 76.2(4) .
S2 O13 Li2 O6 71.0(9) .
S2 O13 Li2 O4 -167.1(3) .
S2 O13 Li2 O8 -64.7(6) .
S1 O6 Li2 O13 52.1(8) .
S1 O6 Li2 O4 -72.2(4) .
S1 O6 Li2 O8 -174.1(2) .
C7 O4 Li2 O13 -60.6(5) .
C8 O4 Li2 O13 154.7(4) .
C7 O4 Li2 O6 89.0(4) .
C8 O4 Li2 O6 -55.8(4) .
C7 O4 Li2 O8 -162.3(3) .
C8 O4 Li2 O8 53.0(4) .
C10 O8 Li2 O13 -57.0(5) .
C11 O8 Li2 O13 85.4(4) .
C10 O8 Li2 O6 148.7(4) .
C11 O8 Li2 O6 -68.9(5) .
C10 O8 Li2 O4 49.5(5) .
C11 O8 Li2 O4 -168.1(4) .
O19 S3 O20 Li4 -62.8(6) .
O21 S3 O20 Li4 74.4(6) .
C27 S3 O20 Li4 -175.6(6) .
O19 S3 O21 Li3 17.7(5) .
O20 S3 O21 Li3 -119.2(4) .
C27 S3 O21 Li3 131.2(4) .
C19 O15 C20 C21 176.8(4) .
Li4 O15 C20 C21 -43.0(5) .
C22 O16 C21 C20 -173.7(4) .
Li4 O16 C21 C20 -45.1(5) .
O15 C20 C21 O16 58.0(5) .
C21 O16 C22 C23 175.7(4) .
Li4 O16 C22 C23 48.2(5) .
C24 O17 C23 C22 173.8(4) .
Li4 O17 C23 C22 40.0(4) .
O16 C22 C23 O17 -58.7(5) .
C23 O17 C24 C25 177.1(4) .
Li4 O17 C24 C25 -57.1(5) .
C26 O18 C25 C24 173.8(3) .
Li5 O18 C25 C24 28.3(5) .
O17 C24 C25 O18 -71.8(4) .
O19 S3 C27 F8 177.7(3) .
O20 S3 C27 F8 -62.0(4) .
O21 S3 C27 F8 56.3(4) .
O19 S3 C27 F7 57.8(4) .
O20 S3 C27 F7 178.1(3) .
O21 S3 C27 F7 -63.6(3) .
O19 S3 C27 F9 -62.2(3) .
O20 S3 C27 F9 58.1(3) .
O21 S3 C27 F9 176.4(3) .
S3 O21 Li3 O14 143.2(3) .
S3 O21 Li3 O10 -57.8(6) .
S3 O21 Li3 O11 30.8(5) .
S3 O21 Li3 O9 -131.1(3) .
S3 O21 Li3 S2 159.2(3) .
S2 O14 Li3 O21 153.1(3) .
S2 O14 Li3 O10 -4.0(6) .
S2 O14 Li3 O11 -90.6(4) .
S2 O14 Li3 O9 65.7(3) .
C14 O10 Li3 O21 -99.9(5) .
C15 O10 Li3 O21 126.3(4) .
C14 O10 Li3 O14 57.7(7) .
C15 O10 Li3 O14 -76.0(5) .
C14 O10 Li3 O11 154.7(4) .
C15 O10 Li3 O11 21.0(4) .
C14 O10 Li3 O9 -17.7(4) .
C15 O10 Li3 O9 -151.5(3) .
C14 O10 Li3 S2 56.1(5) .
C15 O10 Li3 S2 -77.6(4) .
C17 O11 Li3 O21 34.7(6) .
C16 O11 Li3 O21 -104.9(4) .
C17 O11 Li3 O14 -89.1(5) .
C16 O11 Li3 O14 131.3(4) .
C17 O11 Li3 O10 148.3(4) .
C16 O11 Li3 O10 8.7(4) .
C17 O11 Li3 O9 166.0(7) .
C16 O11 Li3 O9 26.4(10) .
C17 O11 Li3 S2 -113.3(4) .
C16 O11 Li3 S2 107.1(3) .
C12 O9 Li3 O21 -21.3(4) .
C13 O9 Li3 O21 100.6(4) .
C12 O9 Li3 O14 96.6(3) .
C13 O9 Li3 O14 -141.5(4) .
C12 O9 Li3 O10 -137.4(3) .
C13 O9 Li3 O10 -15.5(4) .
C12 O9 Li3 O11 -155.6(8) .
C13 O9 Li3 O11 -33.6(9) .
C12 O9 Li3 S2 118.8(3) .
C13 O9 Li3 S2 -119.2(3) .
O12 S2 Li3 O21 -179.2(5) .
O13 S2 Li3 O21 63.4(6) .
O14 S2 Li3 O21 -36.9(4) .
C18 S2 Li3 O21 -71.6(6) .
O12 S2 Li3 O14 -142.3(4) .
O13 S2 Li3 O14 100.3(4) .
C18 S2 Li3 O14 -34.7(4) .
O12 S2 Li3 O10 34.4(3) .
O13 S2 Li3 O10 -83.0(3) .
O14 S2 Li3 O10 176.7(5) .
C18 S2 Li3 O10 142.0(3) .
O12 S2 Li3 O11 -48.6(3) .
O13 S2 Li3 O11 -166.0(2) .
O14 S2 Li3 O11 93.7(4) .
C18 S2 Li3 O11 59.1(4) .
O12 S2 Li3 O9 106.6(2) .
O13 S2 Li3 O9 -10.8(2) .
O14 S2 Li3 O9 -111.1(4) .
C18 S2 Li3 O9 -145.8(2) .
O26 S4 O27 Li4 22.7(3) .
O28 S4 O27 Li4 -113.6(3) .
C36 S4 O27 Li4 135.5(3) .
O26 S4 O28 Li5 -75.2(4) .
O27 S4 O28 Li5 61.5(4) .
C36 S4 O28 Li5 172.6(3) .
Li4 S4 O28 Li5 20.4(4) .
C28 O22 C29 C30 172.9(4) .
Li5 O22 C29 C30 27.9(5) .
C31 O23 C30 C29 179.2(3) .
Li6 O23 C30 C29 -62.5(4) .
O22 C29 C30 O23 -67.7(5) .
C30 O23 C31 C32 171.8(4) .
Li6 O23 C31 C32 43.7(4) .
C33 O24 C32 C31 178.9(4) .
Li6 O24 C32 C31 49.1(5) .
O23 C31 C32 O24 -62.4(5) .
C32 O24 C33 C34 178.0(4) .
Li6 O24 C33 C34 -49.0(5) .
C35 O25 C34 C33 -179.6(5) .
Li6 O25 C34 C33 -35.6(5) .
O24 C33 C34 O25 55.7(5) .
O26 S4 C36 F10 61.0(4) .
O27 S4 C36 F10 -59.6(4) .
O28 S4 C36 F10 -179.4(3) .
Li4 S4 C36 F10 -28.3(4) .
O26 S4 C36 F11 -179.1(3) .
O27 S4 C36 F11 60.3(3) .
O28 S4 C36 F11 -59.5(3) .
Li4 S4 C36 F11 91.7(3) .
O26 S4 C36 F12 -60.0(3) .
O27 S4 C36 F12 179.4(3) .
O28 S4 C36 F12 59.6(3) .
Li4 S4 C36 F12 -149.2(3) .
S3 O20 Li4 O27 15.6(8) .
S3 O20 Li4 O16 -170.3(4) .
S3 O20 Li4 O15 -87.7(6) .
S3 O20 Li4 O17 109.6(5) .
S3 O20 Li4 S4 24.6(10) .
S4 O27 Li4 O20 168.1(3) .
S4 O27 Li4 O16 -4.3(6) .
S4 O27 Li4 O15 -85.1(3) .
S4 O27 Li4 O17 70.0(3) .
C22 O16 Li4 O20 -114.3(4) .
C21 O16 Li4 O20 116.1(4) .
C22 O16 Li4 O27 58.9(6) .
C21 O16 Li4 O27 -70.7(5) .
C22 O16 Li4 O15 146.6(3) .
C21 O16 Li4 O15 17.1(4) .
C22 O16 Li4 O17 -20.4(4) .
C21 O16 Li4 O17 -149.9(3) .
C22 O16 Li4 S4 56.9(4) .
C21 O16 Li4 S4 -72.6(4) .
C20 O15 Li4 O20 -90.5(4) .
C19 O15 Li4 O20 45.2(6) .
C20 O15 Li4 O27 147.1(4) .
C19 O15 Li4 O27 -77.2(5) .
C20 O15 Li4 O16 15.0(4) .
C19 O15 Li4 O16 150.7(5) .
C20 O15 Li4 O17 45.9(10) .
C19 O15 Li4 O17 -178.4(9) .
C20 O15 Li4 S4 121.3(3) .
C19 O15 Li4 S4 -103.0(5) .
C23 O17 Li4 O20 94.0(4) .
C24 O17 Li4 O20 -33.7(5) .
C23 O17 Li4 O27 -145.4(3) .
C24 O17 Li4 O27 86.8(4) .
C23 O17 Li4 O16 -12.1(3) .
C24 O17 Li4 O16 -139.8(3) .
C23 O17 Li4 O15 -43.1(10) .
C24 O17 Li4 O15 -170.8(8) .
C23 O17 Li4 S4 -121.0(3) .
C24 O17 Li4 S4 111.3(3) .
O26 S4 Li4 O20 -177.5(6) .
O27 S4 Li4 O20 -18.2(5) .
O28 S4 Li4 O20 69.1(6) .
C36 S4 Li4 O20 -76.4(6) .
O26 S4 Li4 O27 -159.3(3) .
O28 S4 Li4 O27 87.3(3) .
C36 S4 Li4 O27 -58.2(3) .
O26 S4 Li4 O16 17.4(3) .
O27 S4 Li4 O16 176.7(4) .
O28 S4 Li4 O16 -96.0(3) .
C36 S4 Li4 O16 118.4(3) .
O26 S4 Li4 O15 -62.6(3) .
O27 S4 Li4 O15 96.7(4) .
O28 S4 Li4 O15 -176.0(2) .
C36 S4 Li4 O15 38.5(3) .
O26 S4 Li4 O17 92.6(2) .
O27 S4 Li4 O17 -108.1(3) .
O28 S4 Li4 O17 -20.8(3) .
C36 S4 Li4 O17 -166.3(2) .
O31 S5 O29 Li5 -102.2(5) .
O30 S5 O29 Li5 36.9(5) .
C37 S5 O29 Li5 147.2(5) .
Li6 S5 O29 Li5 1.2(5) .
O31 S5 O30 Li6 45.8(4) .
O29 S5 O30 Li6 -93.5(4) .
C37 S5 O30 Li6 156.5(4) .
O31 S5 C37 F14 59.1(4) .
O29 S5 C37 F14 -179.9(4) .
O30 S5 C37 F14 -61.7(4) .
Li6 S5 C37 F14 -44.6(5) .
O31 S5 C37 F15 -61.1(4) .
O29 S5 C37 F15 60.0(4) .
O30 S5 C37 F15 178.2(3) .
Li6 S5 C37 F15 -164.7(3) .
O31 S5 C37 F13 178.9(3) .
O29 S5 C37 F13 -60.0(4) .
O30 S5 C37 F13 58.2(4) .
Li6 S5 C37 F13 75.3(4) .
S5 O29 Li5 O28 75.5(9) .
S5 O29 Li5 O22 -61.1(5) .
S5 O29 Li5 O18 -168.0(3) .
S4 O28 Li5 O29 46.3(8) .
S4 O28 Li5 O22 -178.0(2) .
S4 O28 Li5 O18 -72.4(4) .
C28 O22 Li5 O29 -59.8(5) .
C29 O22 Li5 O29 83.7(4) .
C28 O22 Li5 O28 146.1(4) .
C29 O22 Li5 O28 -70.5(5) .
C28 O22 Li5 O18 46.5(5) .
C29 O22 Li5 O18 -170.0(3) .
C26 O18 Li5 O29 155.6(3) .
C25 O18 Li5 O29 -59.8(5) .
C26 O18 Li5 O28 -57.6(4) .
C25 O18 Li5 O28 86.9(4) .
C26 O18 Li5 O22 50.0(4) .
C25 O18 Li5 O22 -165.4(3) .
S5 O30 Li6 O32A 160.0(5) .
S5 O30 Li6 O33 153.8(4) .
S5 O30 Li6 O24 -6.1(7) .
S5 O30 Li6 O25 -90.4(4) .
S5 O30 Li6 O23 65.7(4) .
C33 O24 Li6 O32A 121.1(5) .
C32 O24 Li6 O32A -107.0(6) .
C33 O24 Li6 O33 128.1(5) .
C32 O24 Li6 O33 -100.0(5) .
C33 O24 Li6 O30 -71.8(6) .
C32 O24 Li6 O30 60.2(6) .
C33 O24 Li6 O25 22.8(4) .
C32 O24 Li6 O25 154.7(4) .
C33 O24 Li6 O23 -150.5(3) .
C32 O24 Li6 O23 -18.5(4) .
C33 O24 Li6 S5 -74.3(4) .
C32 O24 Li6 S5 57.6(4) .
C35 O25 Li6 O32A 33.5(6) .
C34 O25 Li6 O32A -104.3(4) .
C35 O25 Li6 O33 31.0(6) .
C34 O25 Li6 O33 -106.9(4) .
C35 O25 Li6 O30 -91.8(5) .
C34 O25 Li6 O30 130.3(4) .
C35 O25 Li6 O24 145.8(4) .
C34 O25 Li6 O24 7.9(4) .
C35 O25 Li6 O23 161.4(8) .
C34 O25 Li6 O23 23.6(10) .
C35 O25 Li6 S5 -116.2(4) .
C34 O25 Li6 S5 106.0(3) .
C30 O23 Li6 O32A -24.6(4) .
C31 O23 Li6 O32A 98.5(4) .
C30 O23 Li6 O33 -20.1(4) .
C31 O23 Li6 O33 102.9(4) .
C30 O23 Li6 O30 97.3(3) .
C31 O23 Li6 O30 -139.6(3) .
C30 O23 Li6 O24 -137.8(3) .
C31 O23 Li6 O24 -14.7(3) .
C30 O23 Li6 O25 -153.8(8) .
C31 O23 Li6 O25 -30.7(9) .
C30 O23 Li6 S5 119.5(3) .
C31 O23 Li6 S5 -117.4(3) .
O31 S5 Li6 O32A -169.3(8) .
O29 S5 Li6 O32A 71.2(8) .
O30 S5 Li6 O32A -29.5(7) .
C37 S5 Li6 O32A -61.2(9) .
O31 S5 Li6 O33 -175.8(6) .
O29 S5 Li6 O33 64.7(7) .
O30 S5 Li6 O33 -35.9(5) .
C37 S5 Li6 O33 -67.7(7) .
O31 S5 Li6 O30 -139.9(4) .
O29 S5 Li6 O30 100.6(4) .
C37 S5 Li6 O30 -31.8(5) .
O31 S5 Li6 O24 35.0(3) .
O29 S5 Li6 O24 -84.5(3) .
O30 S5 Li6 O24 174.9(6) .
C37 S5 Li6 O24 143.1(3) .
O31 S5 Li6 O25 -46.5(3) .
O29 S5 Li6 O25 -166.0(2) .
O30 S5 Li6 O25 93.4(4) .
C37 S5 Li6 O25 61.6(4) .
O31 S5 Li6 O23 108.3(2) .
O29 S5 Li6 O23 -11.2(2) .
O30 S5 Li6 O23 -111.9(4) .
C37 S5 Li6 O23 -143.6(3) .
O34 S6 O33 Li6 -131.7(6) .
O32 S6 O33 Li6 13.5(8) .
C38 S6 O33 Li6 127.5(6) .
O32A Li6 O33 S6 13(3) .
O30 Li6 O33 S6 144.1(5) .
O24 Li6 O33 S6 -54.6(8) .
O25 Li6 O33 S6 33.3(7) .
O23 Li6 O33 S6 -128.0(6) .
S5 Li6 O33 S6 159.7(5) .
O33 S6 O34 Li1 72.7(7) 1_654
O32 S6 O34 Li1 -71.0(7) 1_654
C38 S6 O34 Li1 179.1(6) 1_654
O33 S6 C38 F16 51.7(6) .
O34 S6 C38 F16 -58.3(6) .
O32 S6 C38 F16 176.3(6) .
O33 S6 C38 F17 170.7(5) .
O34 S6 C38 F17 60.6(5) .
O32 S6 C38 F17 -64.7(6) .
O33 S6 C38 F18 -65.3(6) .
O34 S6 C38 F18 -175.4(5) .
O32 S6 C38 F18 59.3(6) .
O33A S6A O34A Li1 56.4(10) 1_654
O32A S6A O34A Li1 -86.6(8) 1_654
C38A S6A O34A Li1 175.0(8) 1_654
O33A S6A C38A F18A 178.2(8) .
O34A S6A C38A F18A 47.0(8) .
O32A S6A C38A F18A -59.7(8) .
O33A S6A C38A F17A 71.4(9) .
O34A S6A C38A F17A -59.8(8) .
O32A S6A C38A F17A -166.5(8) .
O33A S6A C38A F16A -65.2(9) .
O34A S6A C38A F16A 163.6(7) .
O32A S6A C38A F16A 56.9(8) .
