data_litfsa_msl
_audit_creation_date               2022-06-07
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C13.999 H19.995 F12 Li2 N2 O12 S6'
_chemical_formula_sum              'C14 H20 F12 Li2 N2 O12 S6'
_chemical_formula_weight           842.56
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Li S O F C N'
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'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             33
_space_group_name_H-M_alt          'P n a 21'
_space_group_name_Hall             'P 2c -2n'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z+1/2'

_cell_length_a                     17.8545(10)
_cell_length_b                     12.6864(7)
_cell_length_c                     14.6399(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3316.1(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      10840
_cell_measurement_temperature      223
_cell_measurement_theta_max        30.2840
_cell_measurement_theta_min        3.4230
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.533
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.88958
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.688
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               1696
_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0215
_diffrn_reflns_av_unetI/netI       0.0213
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.931
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -22
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              29957
_diffrn_reflns_point_group_measured_fraction_full  0.966
_diffrn_reflns_point_group_measured_fraction_max  0.859
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.193
_diffrn_reflns_theta_min           3.118
_diffrn_ambient_temperature        223
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.931
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -4.00  23.00   0.50   20.00    --   -0.10   5.00  60.00   54
  2  ω    -49.00 -22.00   0.50   20.00    --   -0.10 -82.00  90.00   54
  3  ω      1.00  26.00   0.50   20.00    --   -0.10 -82.00  90.00   50
  4  ω    -45.00  19.00   0.50   20.00    --   -0.10 -57.00-150.00  128
  5  ω    -59.00 -27.00   0.50   20.00    --   -0.10 -19.00  90.00   64
  6  ω    -20.00  15.00   0.50   20.00    --   -0.10 -19.00  90.00   70
  7  ω    -90.00 -59.00   0.50   20.00    --   -0.10 -82.00  90.00   62
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0025440000
_diffrn_orient_matrix_UB_12        0.0022384000
_diffrn_orient_matrix_UB_13        0.0557539000
_diffrn_orient_matrix_UB_21        0.0010111000
_diffrn_orient_matrix_UB_22        -0.0483737000
_diffrn_orient_matrix_UB_23        0.0027250000
_diffrn_orient_matrix_UB_31        0.0396286000
_diffrn_orient_matrix_UB_32        0.0014217000
_diffrn_orient_matrix_UB_33        0.0034489000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage           0.783
_reflns_Friedel_fraction_full      0.931
_reflns_Friedel_fraction_max       0.783
_reflns_number_gt                  7027
_reflns_number_total               8471
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max           0.568
_refine_diff_density_min           -0.319
_refine_diff_density_rms           0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 2779 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.41(2)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.030
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       453
_refine_ls_number_reflns           8471
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0576
_refine_ls_R_factor_gt             0.0455
_refine_ls_restrained_S_all        1.030
_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)+(0.0766P)²+1.1540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1210
_refine_ls_wR_factor_ref           0.1310
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H2BC(0.666) H2BD(0.666) H2AA(0.33333) H2AB(0.33333) C40(0.75)
 H40(0.75) H39A(0.75) H39B(0.75) H39C(0.25) H39D(0.25) C3(0.666) H3(0.666)
 H41A(0.75) H41B(0.75) H41C(0.25) H41D(0.25) H4BC(0.666) H4BD(0.666)
 H4AA(0.33333) H4AB(0.33333) H46A(0.75) H46B(0.75) H46C(0.75) H46D(0.25)
 H46E(0.25) H46F(0.25) H8BD(0.666) H8BE(0.666) H8BF(0.666) H8AA(0.33333)
 H8AB(0.33333) H8AC(0.33333) C1(0.33333) H1(0.33333) C6(0.25) H6(0.25)
3.a Ternary CH refined with riding coordinates:
 C40(H40), C3(H3), C1(H1), C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2BC,H2BD), C2(H2AA,H2AB), C5(H5A,H5B), C42(H42A,H42B), C39(H39A,H39B),
 C39(H39C,H39D), C41(H41A,H41B), C41(H41C,H41D), C4(H4BC,H4BD), C4(H4AA,H4AB)
3.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C46(H46D,H46E,H46F), C8(H8BD,H8BE,H8BF), C8(H8AA,H8AB,
 H8AC)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S1 S 0.42648(6) 0.25408(7) 0.61667(7) 0.0380(2) Uani 1 1 d . . . . .
 S13 S 0.42033(6) 0.50305(9) 0.34599(8) 0.0460(2) Uani 1 1 d . . . . .
 S28 S 0.41346(6) 0.07538(9) 0.30211(8) 0.0477(2) Uani 1 1 d . . . . .
 S43 S 0.17614(6) 0.25835(8) 0.38971(7) 0.0394(2) Uani 1 1 d . . . . .
 S11 S 0.34056(6) 0.56728(9) 0.19279(9) 0.0495(3) Uani 1 1 d . . . . .
 S26 S 0.32735(7) 0.00025(10) 0.15771(9) 0.0533(3) Uani 1 1 d . . . . .
 O18 O 0.3704(3) 0.4163(3) 0.3557(3) 0.0763(11) Uani 1 1 d . . . . .
 O34 O 0.4154(2) 0.1758(3) 0.3455(3) 0.0665(9) Uani 1 1 d . . . . .
 O44 O 0.1273(3) 0.2809(4) 0.4644(2) 0.0735(11) Uani 1 1 d . . . . .
 O6 O 0.5055(2) 0.2565(4) 0.6063(4) 0.0833(15) Uani 1 1 d . . . . .
 F24 F 0.3067(3) 0.1720(3) 0.0633(3) 0.0935(12) Uani 1 1 d . . . . .
 O33 O 0.4807(2) 0.0408(4) 0.2597(3) 0.0751(11) Uani 1 1 d . . . . .
 O45 O 0.2545(2) 0.2522(4) 0.4103(4) 0.0781(13) Uani 1 1 d . . . . .
 N12 N 0.41057(19) 0.5700(3) 0.2570(3) 0.0461(8) Uani 1 1 d . . . . .
 F37 F 0.3421(3) 0.0404(4) -0.0150(3) 0.1166(17) Uani 1 1 d . . . . .
 O20 O 0.3358(2) 0.6662(3) 0.1466(3) 0.0707(11) Uani 1 1 d . . . . .
 N27 N 0.3395(2) 0.0696(3) 0.2448(3) 0.0493(9) Uani 1 1 d . . . . .
 O36 O 0.2496(3) -0.0171(4) 0.1466(4) 0.0923(15) Uani 1 1 d . . . . .
 C2 C 0.3989(3) 0.3434(4) 0.7029(3) 0.0505(10) Uani 1 1 d . . . . .
 H2BC H 0.442189 0.368100 0.738099 0.061 Uiso 0.666 1 calc R U P A 2
 H2BD H 0.372764 0.404333 0.676920 0.061 Uiso 0.666 1 calc R U P A 2
 H2AA H 0.435986 0.399896 0.709338 0.061 Uiso 0.3333 1 calc R U P B 1
 H2AB H 0.350343 0.374978 0.688019 0.061 Uiso 0.3333 1 calc R U P B 1
 F38 F 0.4201(3) 0.1237(4) 0.0704(4) 0.1130(17) Uani 1 1 d . . . . .
 O7 O 0.3836(3) 0.2690(4) 0.5352(3) 0.0818(13) Uani 1 1 d . . . . .
 F32 F 0.3355(3) 0.0099(5) 0.4411(3) 0.1114(16) Uani 1 1 d . . . . .
 O21 O 0.2725(2) 0.5286(4) 0.2299(4) 0.0801(13) Uani 1 1 d . . . . .
 O19 O 0.4976(2) 0.4858(4) 0.3612(3) 0.0820(13) Uani 1 1 d . . . . .
 F15 F 0.3974(3) 0.5477(4) 0.5158(3) 0.1149(16) Uani 1 1 d . . . . .
 F17 F 0.3263(3) 0.6300(5) 0.4231(4) 0.131(2) Uani 1 1 d . . . . .
 F16 F 0.4391(3) 0.6769(4) 0.4363(4) 0.1165(17) Uani 1 1 d . . . . .
 F30 F 0.3876(4) -0.1109(4) 0.3631(5) 0.141(2) Uani 1 1 d . . . . .
 O35 O 0.3781(3) -0.0865(3) 0.1478(3) 0.0835(13) Uani 1 1 d . . . . .
 F9 F 0.4280(3) 0.5066(5) 0.0618(4) 0.133(2) Uani 1 1 d . . . . .
 C25 C 0.3503(4) 0.0883(5) 0.0639(4) 0.0698(14) Uani 1 1 d . . . . .
 F22 F 0.3781(5) 0.3802(4) 0.1397(5) 0.149(2) Uani 1 1 d . . . . .
 F23 F 0.3131(4) 0.4694(7) 0.0431(4) 0.161(3) Uani 1 1 d . . . . .
 C5 C 0.3992(4) 0.1360(4) 0.6729(5) 0.0704(16) Uani 1 1 d . . . . .
 H5A H 0.354749 0.105354 0.644055 0.084 Uiso 1 1 calc R U . . .
 H5B H 0.439825 0.083981 0.671633 0.084 Uiso 1 1 calc R U . . .
 F31 F 0.4525(3) -0.0166(6) 0.4507(5) 0.152(3) Uani 1 1 d . . . . .
 C42 C 0.1506(3) 0.1409(4) 0.3318(5) 0.0627(13) Uani 1 1 d . . . . .
 H42A H 0.193731 0.093580 0.326002 0.075 Uiso 1 1 calc R U . . .
 H42B H 0.110591 0.104017 0.364605 0.075 Uiso 1 1 calc R U . . .
 C14 C 0.3929(5) 0.5957(6) 0.4360(4) 0.0772(17) Uani 1 1 d . . . . .
 C40 C 0.1664(4) 0.2770(5) 0.2152(4) 0.0495(13) Uani 0.75 1 d . . P C 1
 H40 H 0.219770 0.260672 0.203723 0.059 Uiso 0.75 1 calc R U P C 1
 C39 C 0.1592(3) 0.3467(4) 0.2994(3) 0.0526(11) Uani 1 1 d . . . . .
 H39A H 0.109024 0.377459 0.303786 0.063 Uiso 0.75 1 calc R U P C 1
 H39B H 0.196414 0.403505 0.298596 0.063 Uiso 0.75 1 calc R U P C 1
 H39C H 0.133162 0.410354 0.320001 0.063 Uiso 0.25 1 calc R U P C 2
 H39D H 0.205466 0.366337 0.267561 0.063 Uiso 0.25 1 calc R U P C 2
 C3 C 0.3455(4) 0.2759(5) 0.7631(5) 0.0439(13) Uani 0.666 1 d . . P D 2
 H3 H 0.296019 0.269191 0.733055 0.053 Uiso 0.666 1 calc R U P D 2
 C29 C 0.3956(4) -0.0169(6) 0.3960(5) 0.0812(17) Uani 1 1 d . . . . .
 C41 C 0.1243(5) 0.1760(5) 0.2403(4) 0.085(2) Uani 1 1 d . . . . .
 H41A H 0.070238 0.189461 0.241794 0.102 Uiso 0.75 1 calc R U P C 1
 H41B H 0.134127 0.121118 0.194749 0.102 Uiso 0.75 1 calc R U P C 1
 H41C H 0.164590 0.164109 0.196054 0.102 Uiso 0.25 1 calc R U P C 2
 H41D H 0.081832 0.131719 0.222153 0.102 Uiso 0.25 1 calc R U P C 2
 C4 C 0.3826(5) 0.1699(5) 0.7690(4) 0.0792(17) Uani 1 1 d . . . . .
 H4BC H 0.429006 0.174675 0.804491 0.095 Uiso 0.666 1 calc R U P D 2
 H4BD H 0.349294 0.118933 0.798706 0.095 Uiso 0.666 1 calc R U P D 2
 H4AA H 0.330386 0.151975 0.782605 0.095 Uiso 0.3333 1 calc R U P D 1
 H4AB H 0.414224 0.128592 0.810396 0.095 Uiso 0.3333 1 calc R U P D 1
 C46 C 0.1326(6) 0.3325(6) 0.1314(4) 0.100(3) Uani 1 1 d . . . . .
 H46A H 0.080267 0.348369 0.142934 0.149 Uiso 0.75 1 calc R U P C 1
 H46B H 0.136519 0.286760 0.078514 0.149 Uiso 0.75 1 calc R U P C 1
 H46C H 0.159591 0.397505 0.119807 0.149 Uiso 0.75 1 calc R U P C 1
 H46D H 0.137620 0.407801 0.141252 0.149 Uiso 0.25 1 calc R U P C 2
 H46E H 0.095024 0.319788 0.084762 0.149 Uiso 0.25 1 calc R U P C 2
 H46F H 0.180215 0.303763 0.111584 0.149 Uiso 0.25 1 calc R U P C 2
 C10 C 0.3686(5) 0.4751(6) 0.1032(5) 0.093(2) Uani 1 1 d . . . . .
 Li47 Li 0.3581(4) 0.2799(6) 0.4127(5) 0.0428(14) Uani 1 1 d . . . . .
 C8 C 0.3364(6) 0.3282(7) 0.8575(5) 0.107(3) Uani 1 1 d . . . . .
 H8BD H 0.385423 0.342231 0.883333 0.160 Uiso 0.666 1 calc R U P D 2
 H8BE H 0.308871 0.281351 0.897732 0.160 Uiso 0.666 1 calc R U P D 2
 H8BF H 0.309162 0.393925 0.850932 0.160 Uiso 0.666 1 calc R U P D 2
 H8AA H 0.360347 0.383379 0.892882 0.160 Uiso 0.3333 1 calc R U P D 1
 H8AB H 0.318636 0.273360 0.898315 0.160 Uiso 0.3333 1 calc R U P D 1
 H8AC H 0.294378 0.357544 0.824088 0.160 Uiso 0.3333 1 calc R U P D 1
 Li1 Li 0.3939(4) -0.2223(6) 0.0909(5) 0.0432(14) Uani 1 1 d . . . . .
 C1 C 0.3937(13) 0.2807(18) 0.7892(11) 0.074(5) Uani 0.3333 1 d . . P D 1
 H1 H 0.443335 0.286064 0.818972 0.088 Uiso 0.3333 1 calc R U P D 1
 C6 C 0.1046(16) 0.270(2) 0.2355(16) 0.069(6) Uani 0.25 1 d . . P C 2
 H6 H 0.050732 0.280282 0.248903 0.083 Uiso 0.25 1 calc R U P C 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S1 O6 1.420(4) . ?
 S1 C2 1.766(5) . ?
 S1 O7 1.430(4) . ?
 S1 C5 1.777(6) . ?
 S13 O18 1.423(4) . ?
 S13 N12 1.565(4) . ?
 S13 O19 1.414(4) . ?
 S13 C14 1.831(6) . ?
 S28 O34 1.424(4) . ?
 S28 O33 1.421(4) . ?
 S28 N27 1.566(4) . ?
 S28 C29 1.833(7) . ?
 S43 O44 1.428(4) . ?
 S43 O45 1.434(4) . ?
 S43 C42 1.774(5) . ?
 S43 C39 1.759(5) . ?
 S11 N12 1.564(4) . ?
 S11 O20 1.428(4) . ?
 S11 O21 1.419(4) . ?
 S11 C10 1.827(8) . ?
 S26 N27 1.565(4) . ?
 S26 O36 1.415(5) . ?
 S26 O35 1.433(4) . ?
 S26 C25 1.817(6) . ?
 O18 Li47 1.934(8) . ?
 O34 Li47 1.939(9) . ?
 O44 Li1 1.890(8) 4 ?
 O6 Li1 1.862(8) 2_655 ?
 F24 C25 1.317(7) . ?
 O45 Li47 1.882(8) . ?
 F37 C25 1.313(7) . ?
 O20 Li1 1.935(9) 1_565 ?
 C2 H2BC 0.9800 . ?
 C2 H2BD 0.9800 . ?
 C2 H2AA 0.9800 . ?
 C2 H2AB 0.9800 . ?
 C2 C3 1.557(8) . ?
 C2 C1 1.496(19) . ?
 F38 C25 1.327(8) . ?
 O7 Li47 1.854(8) . ?
 F32 C29 1.306(9) . ?
 F15 C14 1.321(8) . ?
 F17 C14 1.282(9) . ?
 F16 C14 1.319(9) . ?
 F30 C29 1.295(9) . ?
 O35 Li1 1.934(8) . ?
 F9 C10 1.286(10) . ?
 F22 C10 1.328(10) . ?
 F23 C10 1.328(10) . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 C4 1.501(9) . ?
 F31 C29 1.293(9) . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 C41 1.488(9) . ?
 C40 H40 0.9900 . ?
 C40 C39 1.523(7) . ?
 C40 C41 1.530(9) . ?
 C40 C46 1.538(9) . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C39 H39D 0.9800 . ?
 C39 C6 1.66(3) . ?
 C3 H3 0.9900 . ?
 C3 C4 1.502(9) . ?
 C3 C8 1.542(9) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C41 H41D 0.9800 . ?
 C41 C6 1.25(3) . ?
 C4 H4BC 0.9800 . ?
 C4 H4BD 0.9800 . ?
 C4 H4AA 0.9800 . ?
 C4 H4AB 0.9800 . ?
 C4 C1 1.45(2) . ?
 C46 H46A 0.9700 . ?
 C46 H46B 0.9700 . ?
 C46 H46C 0.9700 . ?
 C46 H46D 0.9700 . ?
 C46 H46E 0.9700 . ?
 C46 H46F 0.9700 . ?
 C46 C6 1.79(3) . ?
 C8 H8BD 0.9700 . ?
 C8 H8BE 0.9700 . ?
 C8 H8BF 0.9700 . ?
 C8 H8AA 0.9700 . ?
 C8 H8AB 0.9700 . ?
 C8 H8AC 0.9700 . ?
 C8 C1 1.55(2) . ?
 C1 H1 0.9900 . ?
 C6 H6 0.9900 . ?

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
 O6 S1 C2 109.8(3) . . ?
 O6 S1 O7 116.1(4) . . ?
 O6 S1 C5 109.9(3) . . ?
 C2 S1 C5 97.7(3) . . ?
 O7 S1 C2 111.2(3) . . ?
 O7 S1 C5 110.6(3) . . ?
 O18 S13 N12 115.7(2) . . ?
 O18 S13 C14 104.9(3) . . ?
 N12 S13 C14 102.8(3) . . ?
 O19 S13 O18 118.4(3) . . ?
 O19 S13 N12 108.9(2) . . ?
 O19 S13 C14 104.2(3) . . ?
 O34 S28 N27 107.5(2) . . ?
 O34 S28 C29 103.9(3) . . ?
 O33 S28 O34 116.8(3) . . ?
 O33 S28 N27 117.6(2) . . ?
 O33 S28 C29 106.1(3) . . ?
 N27 S28 C29 103.0(3) . . ?
 O44 S43 O45 116.5(3) . . ?
 O44 S43 C42 112.2(3) . . ?
 O44 S43 C39 110.1(2) . . ?
 O45 S43 C42 107.8(3) . . ?
 O45 S43 C39 111.1(3) . . ?
 C39 S43 C42 97.6(3) . . ?
 N12 S11 C10 103.1(3) . . ?
 O20 S11 N12 108.2(2) . . ?
 O20 S11 C10 103.8(4) . . ?
 O21 S11 N12 117.5(2) . . ?
 O21 S11 O20 115.7(3) . . ?
 O21 S11 C10 106.8(4) . . ?
 N27 S26 C25 103.8(3) . . ?
 O36 S26 N27 108.4(3) . . ?
 O36 S26 O35 119.3(3) . . ?
 O36 S26 C25 103.3(3) . . ?
 O35 S26 N27 115.3(2) . . ?
 O35 S26 C25 104.6(3) . . ?
 S13 O18 Li47 143.8(4) . . ?
 S28 O34 Li47 145.3(3) . . ?
 S43 O44 Li1 150.3(4) . 4 ?
 S1 O6 Li1 165.2(4) . 2_655 ?
 S43 O45 Li47 162.3(4) . . ?
 S11 N12 S13 125.3(2) . . ?
 S11 O20 Li1 144.1(3) . 1_565 ?
 S26 N27 S28 125.4(2) . . ?
 S1 C2 H2BC 111.2 . . ?
 S1 C2 H2BD 111.2 . . ?
 S1 C2 H2AA 110.5 . . ?
 S1 C2 H2AB 110.5 . . ?
 H2BC C2 H2BD 109.1 . . ?
 H2AA C2 H2AB 108.7 . . ?
 C3 C2 S1 102.9(4) . . ?
 C3 C2 H2BC 111.2 . . ?
 C3 C2 H2BD 111.2 . . ?
 C1 C2 S1 106.2(8) . . ?
 C1 C2 H2AA 110.5 . . ?
 C1 C2 H2AB 110.5 . . ?
 S1 O7 Li47 161.4(5) . . ?
 S26 O35 Li1 145.1(4) . . ?
 F24 C25 S26 111.5(5) . . ?
 F24 C25 F38 106.4(6) . . ?
 F37 C25 S26 110.8(5) . . ?
 F37 C25 F24 107.5(6) . . ?
 F37 C25 F38 109.0(6) . . ?
 F38 C25 S26 111.4(5) . . ?
 S1 C5 H5A 110.9 . . ?
 S1 C5 H5B 110.9 . . ?
 H5A C5 H5B 108.9 . . ?
 C4 C5 S1 104.3(4) . . ?
 C4 C5 H5A 110.9 . . ?
 C4 C5 H5B 110.9 . . ?
 S43 C42 H42A 110.7 . . ?
 S43 C42 H42B 110.7 . . ?
 H42A C42 H42B 108.8 . . ?
 C41 C42 S43 105.1(4) . . ?
 C41 C42 H42A 110.7 . . ?
 C41 C42 H42B 110.7 . . ?
 F15 C14 S13 109.0(5) . . ?
 F17 C14 S13 111.1(5) . . ?
 F17 C14 F15 110.0(6) . . ?
 F17 C14 F16 108.3(6) . . ?
 F16 C14 S13 109.7(5) . . ?
 F16 C14 F15 108.6(7) . . ?
 C39 C40 H40 109.8 . . ?
 C39 C40 C41 104.5(5) . . ?
 C39 C40 C46 110.3(5) . . ?
 C41 C40 H40 109.8 . . ?
 C41 C40 C46 112.5(6) . . ?
 C46 C40 H40 109.8 . . ?
 S43 C39 H39A 111.2 . . ?
 S43 C39 H39B 111.2 . . ?
 S43 C39 H39C 112.0 . . ?
 S43 C39 H39D 112.0 . . ?
 C40 C39 S43 103.0(3) . . ?
 C40 C39 H39A 111.2 . . ?
 C40 C39 H39B 111.2 . . ?
 H39A C39 H39B 109.1 . . ?
 H39C C39 H39D 109.7 . . ?
 C6 C39 S43 98.8(10) . . ?
 C6 C39 H39C 112.0 . . ?
 C6 C39 H39D 112.0 . . ?
 C2 C3 H3 110.0 . . ?
 C4 C3 C2 104.7(5) . . ?
 C4 C3 H3 110.0 . . ?
 C4 C3 C8 112.4(6) . . ?
 C8 C3 C2 109.6(6) . . ?
 C8 C3 H3 110.0 . . ?
 F32 C29 S28 110.8(5) . . ?
 F30 C29 S28 109.2(6) . . ?
 F30 C29 F32 109.7(8) . . ?
 F31 C29 S28 109.1(6) . . ?
 F31 C29 F32 109.4(7) . . ?
 F31 C29 F30 108.7(7) . . ?
 C42 C41 C40 108.2(5) . . ?
 C42 C41 H41A 110.1 . . ?
 C42 C41 H41B 110.1 . . ?
 C42 C41 H41C 108.5 . . ?
 C42 C41 H41D 108.5 . . ?
 C40 C41 H41A 110.1 . . ?
 C40 C41 H41B 110.1 . . ?
 H41A C41 H41B 108.4 . . ?
 H41C C41 H41D 107.5 . . ?
 C6 C41 C42 115.2(11) . . ?
 C6 C41 H41C 108.5 . . ?
 C6 C41 H41D 108.5 . . ?
 C5 C4 C3 106.9(5) . . ?
 C5 C4 H4BC 110.3 . . ?
 C5 C4 H4BD 110.3 . . ?
 C5 C4 H4AA 108.2 . . ?
 C5 C4 H4AB 108.2 . . ?
 C3 C4 H4BC 110.3 . . ?
 C3 C4 H4BD 110.3 . . ?
 H4BC C4 H4BD 108.6 . . ?
 H4AA C4 H4AB 107.4 . . ?
 C1 C4 C5 116.2(8) . . ?
 C1 C4 H4AA 108.2 . . ?
 C1 C4 H4AB 108.2 . . ?
 C40 C46 H46A 109.5 . . ?
 C40 C46 H46B 109.5 . . ?
 C40 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 H46D C46 H46E 109.5 . . ?
 H46D C46 H46F 109.5 . . ?
 H46E C46 H46F 109.5 . . ?
 C6 C46 H46D 109.5 . . ?
 C6 C46 H46E 109.5 . . ?
 C6 C46 H46F 109.5 . . ?
 F9 C10 S11 111.5(5) . . ?
 F9 C10 F22 111.5(9) . . ?
 F9 C10 F23 108.7(8) . . ?
 F22 C10 S11 109.0(6) . . ?
 F22 C10 F23 108.2(7) . . ?
 F23 C10 S11 107.8(7) . . ?
 O18 Li47 O34 109.3(4) . . ?
 O45 Li47 O18 105.7(4) . . ?
 O45 Li47 O34 112.5(4) . . ?
 O7 Li47 O18 117.1(4) . . ?
 O7 Li47 O34 108.1(4) . . ?
 O7 Li47 O45 104.2(4) . . ?
 C3 C8 H8BD 109.5 . . ?
 C3 C8 H8BE 109.5 . . ?
 C3 C8 H8BF 109.5 . . ?
 H8BD C8 H8BE 109.5 . . ?
 H8BD C8 H8BF 109.5 . . ?
 H8BE C8 H8BF 109.5 . . ?
 H8AA C8 H8AB 109.5 . . ?
 H8AA C8 H8AC 109.5 . . ?
 H8AB C8 H8AC 109.5 . . ?
 C1 C8 H8AA 109.5 . . ?
 C1 C8 H8AB 109.5 . . ?
 C1 C8 H8AC 109.5 . . ?
 O44 Li1 O20 108.7(4) 4_544 1_545 ?
 O44 Li1 O35 112.0(4) 4_544 . ?
 O6 Li1 O44 108.5(5) 2_654 4_544 ?
 O6 Li1 O20 107.2(4) 2_654 1_545 ?
 O6 Li1 O35 107.2(4) 2_654 . ?
 O35 Li1 O20 113.1(4) . 1_545 ?
 C2 C1 C8 112.2(16) . . ?
 C2 C1 H1 106.2 . . ?
 C4 C1 C2 110.6(10) . . ?
 C4 C1 C8 114.7(14) . . ?
 C4 C1 H1 106.2 . . ?
 C8 C1 H1 106.2 . . ?
 C39 C6 C46 93.4(16) . . ?
 C39 C6 H6 112.6 . . ?
 C41 C6 C39 111.2(17) . . ?
 C41 C6 C46 113.1(16) . . ?
 C41 C6 H6 112.6 . . ?
 C46 C6 H6 112.6 . . ?

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 C2 C3 C4 40.8(6) . . . . ?
 S1 C2 C3 C8 161.6(6) . . . . ?
 S1 C2 C1 C4 -22.9(17) . . . . ?
 S1 C2 C1 C8 -152.4(10) . . . . ?
 S1 O7 Li47 O18 -87.1(15) . . . . ?
 S1 O7 Li47 O34 36.7(16) . . . . ?
 S1 O7 Li47 O45 156.5(12) . . . . ?
 S1 C5 C4 C3 37.9(7) . . . . ?
 S1 C5 C4 C1 -1.1(13) . . . . ?
 S43 O45 Li47 O18 12.1(17) . . . . ?
 S43 O45 Li47 O34 -107.0(14) . . . . ?
 S43 O45 Li47 O7 136.2(14) . . . . ?
 S43 C42 C41 C40 29.9(7) . . . . ?
 S43 C42 C41 C6 -20.8(17) . . . . ?
 S43 C39 C6 C41 -34.9(19) . . . . ?
 S43 C39 C6 C46 -151.3(8) . . . . ?
 O18 S13 N12 S11 16.1(4) . . . . ?
 O18 S13 C14 F15 57.5(6) . . . . ?
 O18 S13 C14 F17 -63.9(6) . . . . ?
 O18 S13 C14 F16 176.3(5) . . . . ?
 O34 S28 N27 S26 153.6(3) . . . . ?
 O34 S28 C29 F32 54.8(6) . . . . ?
 O34 S28 C29 F30 175.7(6) . . . . ?
 O34 S28 C29 F31 -65.7(6) . . . . ?
 O44 S43 O45 Li47 -116.8(15) . . . . ?
 O44 S43 C42 C41 112.3(5) . . . . ?
 O44 S43 C39 C40 -140.9(4) . . . . ?
 O44 S43 C39 C6 -98.5(9) . . . . ?
 O6 S1 C2 C3 -131.4(5) . . . . ?
 O6 S1 C2 C1 -94.4(10) . . . . ?
 O6 S1 O7 Li47 14.5(15) . . . . ?
 O6 S1 C5 C4 103.1(6) . . . . ?
 O33 S28 O34 Li47 178.8(6) . . . . ?
 O33 S28 N27 S26 19.2(4) . . . . ?
 O33 S28 C29 F32 178.5(5) . . . . ?
 O33 S28 C29 F30 -60.6(6) . . . . ?
 O33 S28 C29 F31 58.0(6) . . . . ?
 O45 S43 O44 Li1 -26.0(9) . . . 4 ?
 O45 S43 C42 C41 -118.2(5) . . . . ?
 O45 S43 C39 C40 88.5(4) . . . . ?
 O45 S43 C39 C6 130.9(9) . . . . ?
 N12 S13 O18 Li47 155.0(6) . . . . ?
 N12 S13 C14 F15 178.8(5) . . . . ?
 N12 S13 C14 F17 57.4(6) . . . . ?
 N12 S13 C14 F16 -62.4(6) . . . . ?
 N12 S11 O20 Li1 37.0(7) . . . 1_565 ?
 N12 S11 C10 F9 -59.1(7) . . . . ?
 N12 S11 C10 F22 64.4(7) . . . . ?
 N12 S11 C10 F23 -178.3(6) . . . . ?
 O20 S11 N12 S13 154.0(3) . . . . ?
 O20 S11 C10 F9 53.7(7) . . . . ?
 O20 S11 C10 F22 177.2(6) . . . . ?
 O20 S11 C10 F23 -65.5(7) . . . . ?
 N27 S28 O34 Li47 44.0(7) . . . . ?
 N27 S28 C29 F32 -57.3(6) . . . . ?
 N27 S28 C29 F30 63.6(6) . . . . ?
 N27 S28 C29 F31 -177.8(5) . . . . ?
 N27 S26 O35 Li1 158.5(6) . . . . ?
 N27 S26 C25 F24 -59.8(5) . . . . ?
 N27 S26 C25 F37 -179.5(5) . . . . ?
 N27 S26 C25 F38 59.0(5) . . . . ?
 O36 S26 N27 S28 157.2(4) . . . . ?
 O36 S26 O35 Li1 26.7(8) . . . . ?
 O36 S26 C25 F24 53.4(6) . . . . ?
 O36 S26 C25 F37 -66.4(6) . . . . ?
 O36 S26 C25 F38 172.1(5) . . . . ?
 C2 S1 O6 Li1 138(2) . . . 2_655 ?
 C2 S1 O7 Li47 141.1(14) . . . . ?
 C2 S1 C5 C4 -11.3(6) . . . . ?
 C2 C3 C4 C5 -52.1(8) . . . . ?
 O7 S1 O6 Li1 -95(2) . . . 2_655 ?
 O7 S1 C2 C3 98.6(5) . . . . ?
 O7 S1 C2 C1 135.7(10) . . . . ?
 O7 S1 C5 C4 -127.4(5) . . . . ?
 O21 S11 N12 S13 20.6(4) . . . . ?
 O21 S11 O20 Li1 171.3(6) . . . 1_565 ?
 O21 S11 C10 F9 176.5(6) . . . . ?
 O21 S11 C10 F22 -60.0(7) . . . . ?
 O21 S11 C10 F23 57.3(7) . . . . ?
 O19 S13 O18 Li47 23.1(8) . . . . ?
 O19 S13 N12 S11 152.3(3) . . . . ?
 O19 S13 C14 F15 -67.6(6) . . . . ?
 O19 S13 C14 F17 171.0(6) . . . . ?
 O19 S13 C14 F16 51.2(6) . . . . ?
 O35 S26 N27 S28 20.4(4) . . . . ?
 O35 S26 C25 F24 178.9(5) . . . . ?
 O35 S26 C25 F37 59.2(6) . . . . ?
 O35 S26 C25 F38 -62.3(5) . . . . ?
 C25 S26 N27 S28 -93.4(4) . . . . ?
 C25 S26 O35 Li1 -88.1(7) . . . . ?
 C5 S1 O6 Li1 31(2) . . . 2_655 ?
 C5 S1 C2 C3 -17.0(5) . . . . ?
 C5 S1 C2 C1 20.0(10) . . . . ?
 C5 S1 O7 Li47 -111.5(14) . . . . ?
 C5 C4 C1 C2 16(2) . . . . ?
 C5 C4 C1 C8 144.2(11) . . . . ?
 C42 S43 O44 Li1 98.9(9) . . . 4 ?
 C42 S43 O45 Li47 116.1(14) . . . . ?
 C42 S43 C39 C40 -23.9(4) . . . . ?
 C42 S43 C39 C6 18.5(9) . . . . ?
 C42 C41 C6 C39 37(2) . . . . ?
 C42 C41 C6 C46 140.8(11) . . . . ?
 C14 S13 O18 Li47 -92.5(7) . . . . ?
 C14 S13 N12 S11 -97.6(4) . . . . ?
 C39 S43 O44 Li1 -153.6(8) . . . 4 ?
 C39 S43 O45 Li47 10.3(16) . . . . ?
 C39 S43 C42 C41 -3.1(5) . . . . ?
 C39 C40 C41 C42 -48.7(8) . . . . ?
 C29 S28 O34 Li47 -64.8(7) . . . . ?
 C29 S28 N27 S26 -97.0(4) . . . . ?
 C41 C40 C39 S43 43.4(6) . . . . ?
 C46 C40 C39 S43 164.5(6) . . . . ?
 C46 C40 C41 C42 -168.4(6) . . . . ?
 C10 S11 N12 S13 -96.5(4) . . . . ?
 C10 S11 O20 Li1 -72.1(8) . . . 1_565 ?
 C8 C3 C4 C5 -171.0(7) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.109
_oxdiff_exptl_absorpt_empirical_full_min  0.881
