# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_291
_database_code_depnum_ccdc_archive 'CCDC 1886677'
_audit_update_record             
;
2018-12-21 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;
_chemical_formula_moiety         'C4 H6 F4 Li2 N2 O11 S4'
_chemical_formula_sum            'C4 H6 F4 Li2 N2 O11 S4'
_chemical_formula_weight         476.23
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li -0.00003 0.00005 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a                   7.3617(6)
_cell_length_b                   9.6029(8)
_cell_length_c                   13.0788(10)
_cell_angle_alpha                76.512(7)
_cell_angle_beta                 76.556(7)
_cell_angle_gamma                71.936(7)
_cell_volume                     841.85(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3900
_cell_measurement_temperature    223
_cell_measurement_theta_min      3.0000
_cell_measurement_theta_max      27.4840
_exptl_crystal_description       needle
_exptl_absorpt_coefficient_mu    0.662
_exptl_crystal_density_diffrn    1.8786
_exptl_crystal_F_000             477.3965
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12731
_diffrn_reflns_theta_full        28.2543
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.96
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.8768
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2657
_reflns_number_total             3657
_reflns_threshold_expression     I>=2u(I)
_refine_diff_density_max         0.9155
_refine_diff_density_min         -0.4531
_refine_diff_density_rms         0.1219
_refine_ls_d_res_high            0.7507
_refine_ls_d_res_low             6.8930
_refine_ls_goodness_of_fit_ref   1.1084
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.1084
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+1.9069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1553
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
S001 S 0.78523(13) 0.30305(11) 0.49996(7) 0.0308(2) Uani 1.000000
S002 S 1.10542(14) 0.27962(13) 0.58290(8) 0.0393(3) Uani 1.000000
S003 S 0.31157(15) 0.27737(13) 0.86706(8) 0.0388(3) Uani 1.000000
S004 S 0.59077(15) 0.24394(14) 0.98343(8) 0.0443(3) Uani 1.000000
F00C F 1.1588(5) 0.1085(3) 0.6157(3) 0.0798(10) Uani 1.000000
F00E F 0.4298(6) 0.1398(4) 0.8143(3) 0.0812(10) Uani 1.000000
F00N F 0.7072(6) 0.0814(5) 0.9697(4) 0.1113(15) Uani 1.000000
F005 F 0.7968(4) 0.1351(3) 0.5288(2) 0.0619(8) Uani 1.000000
O00A O 0.3594(5) 0.3975(4) 0.7916(2) 0.0516(8) Uani 1.000000
O00B O 0.6559(4) 0.3619(4) 0.5867(2) 0.0508(8) Uani 1.000000
O00D O 0.1161(5) 0.2720(4) 0.8878(3) 0.0574(9) Uani 1.000000
O00F O 0.9890(5) 0.3325(5) 0.6743(3) 0.0618(10) Uani 1.000000
O00I O 0.6882(5) 0.3223(5) 0.8983(3) 0.0778(13) Uani 1.000000
O00K O 0.6000(6) 0.2418(7) 1.0878(3) 0.0929(16) Uani 1.000000
O00L O 1.2834(5) 0.3142(5) 0.5442(3) 0.0750(12) Uani 1.000000
O006 O 0.6422(4) 0.5980(3) 0.7165(2) 0.0374(6) Uani 1.000000
O007 O 0.7289(4) 0.3467(4) 0.3983(2) 0.0425(7) Uani 1.000000
O008 O 0.9208(4) 0.5930(4) 0.8166(2) 0.0463(7) Uani 1.000000
O009 O 0.8549(4) 0.8402(4) 0.7687(2) 0.0475(8) Uani 1.000000
N00G N 0.9994(4) 0.3057(4) 0.4860(2) 0.0355(8) Uani 1.000000
N00H N 0.3838(5) 0.2445(4) 0.9746(3) 0.0404(8) Uani 1.000000
C00J C 0.6670(5) 0.7174(5) 0.7152(3) 0.0339(9) Uani 1.000000
C00M C 0.8302(5) 0.7097(5) 0.7732(3) 0.0364(9) Uani 1.000000
C00O C 0.5542(6) 0.8622(5) 0.6648(4) 0.0451(10) Uani 1.000000
H00a H 0.464(3) 0.8467(5) 0.628(2) 0.0676(16) Uiso 1.000000
H00b H 0.482(4) 0.9217(15) 0.7193(5) 0.0676(16) Uiso 1.000000
H00c H 0.6416(7) 0.9137(16) 0.6145(19) 0.0676(16) Uiso 1.000000
C00P C 1.0079(7) 0.8405(7) 0.8226(4) 0.0573(13) Uani 1.000000
H00d H 1.1301(13) 0.777(3) 0.793(2) 0.086(2) Uiso 1.000000
H00e H 1.019(4) 0.9410(9) 0.812(3) 0.086(2) Uiso 1.000000
H00f H 0.976(3) 0.804(4) 0.8984(6) 0.086(2) Uiso 1.000000
Li0Q Li 0.8947(10) 0.3995(10) 0.8113(6) 0.0450(18) Uani 1.000000
Li0R Li 0.4818(10) 0.5058(8) 0.6683(5) 0.0391(15) Uani 1.000000


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S001 F005 1.549(3) .
S001 O00B 1.406(3) .
S001 O007 1.415(3) .
S001 N00G 1.552(3) .
S002 F00C 1.545(3) .
S002 O00F 1.399(3) .
S002 O00L 1.402(4) .
S002 N00G 1.571(3) .
S003 F00E 1.553(3) .
S003 O00A 1.410(3) .
S003 O00D 1.416(3) .
S003 N00H 1.548(3) .
S004 F00N 1.560(4) .
S004 O00I 1.376(3) .
S004 O00K 1.377(4) .
S004 N00H 1.553(3) .
O00A Li0R 1.902(7) .
O00B Li0R 1.909(8) .
O00D Li0Q 2.026(8) 1_455
O00F Li0Q 1.947(8) .
O00I Li0Q 1.912(7) .
O006 C00J 1.212(5) .
O006 Li0R 1.957(8) .
O007 Li0R 1.965(8) 2_666
O008 C00M 1.200(5) .
O008 Li0Q 1.945(9) .
O009 C00M 1.307(5) .
O009 C00P 1.462(5) .
C00J C00M 1.538(6) .
C00J C00O 1.473(6) .
C00O H00a 0.9700 .
C00O H00b 0.9700 .
C00O H00c 0.9700 .
C00P H00d 0.9700 .
C00P H00e 0.9700 .
C00P H00f 0.9700 .

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
O00B S001 F005 103.6(2) . .
O007 S001 F005 103.69(18) . .
O007 S001 O00B 118.59(19) . .
N00G S001 F005 103.44(18) . .
N00G S001 O00B 116.87(19) . .
N00G S001 O007 108.42(17) . .
O00F S002 F00C 104.5(2) . .
O00L S002 F00C 105.1(2) . .
O00L S002 O00F 118.7(2) . .
N00G S002 F00C 102.30(19) . .
N00G S002 O00F 115.67(19) . .
N00G S002 O00L 108.5(2) . .
O00A S003 F00E 103.4(2) . .
O00D S003 F00E 105.4(2) . .
O00D S003 O00A 117.3(2) . .
N00H S003 F00E 103.9(2) . .
N00H S003 O00A 116.2(2) . .
N00H S003 O00D 108.91(19) . .
O00I S004 F00N 100.3(3) . .
O00K S004 F00N 101.3(3) . .
O00K S004 O00I 122.6(3) . .
N00H S004 F00N 101.3(2) . .
N00H S004 O00I 116.7(2) . .
N00H S004 O00K 110.1(2) . .
Li0R O00A S003 160.8(3) . .
Li0R O00B S001 159.4(3) . .
Li0Q O00D S003 129.2(3) 1_455 .
Li0Q O00F S002 164.5(3) . .
Li0Q O00I S004 159.2(3) . .
Li0R O006 C00J 142.4(4) . .
Li0R O007 S001 137.5(3) 2_666 .
Li0Q O008 C00M 124.9(4) . .
C00P O009 C00M 115.6(4) . .
S002 N00G S001 122.9(2) . .
S004 N00H S003 123.5(2) . .
C00M C00J O006 114.6(4) . .
C00O C00J O006 125.3(4) . .
C00O C00J C00M 120.1(4) . .
O009 C00M O008 126.1(4) . .
C00J C00M O008 121.0(4) . .
C00J C00M O009 112.9(4) . .
H00a C00O C00J 109.5 . .
H00b C00O C00J 109.5 . .
H00b C00O H00a 109.5 . .
H00c C00O C00J 109.5 . .
H00c C00O H00a 109.5 . .
H00c C00O H00b 109.5 . .
H00d C00P O009 109.5 . .
H00e C00P O009 109.5 . .
H00e C00P H00d 109.5 . .
H00f C00P O009 109.5 . .
H00f C00P H00d 109.5 . .
H00f C00P H00e 109.5 . .
O00F Li0Q O00D 99.0(4) . 1_655
O00I Li0Q O00D 99.6(4) . 1_655
O00I Li0Q O00F 114.0(4) . .
O008 Li0Q O00D 97.9(3) . 1_655
O008 Li0Q O00F 116.4(4) . .
O008 Li0Q O00I 122.6(4) . .
O00B Li0R O00A 106.4(4) . .
O006 Li0R O00A 107.3(3) . .
O006 Li0R O00B 106.6(3) . .
O007 Li0R O00A 106.0(3) 2_666 .
O007 Li0R O00B 117.5(4) 2_666 .
O007 Li0R O006 112.5(4) 2_666 .

_chemical_name_systematic        Li[FSA]:MP=1:0.5
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_453
_database_code_depnum_ccdc_archive 'CCDC 1892798'
_audit_update_record             
;
2019-01-23 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C9 H8 F12 Li2 N2 O11 S4'
_chemical_formula_sum            'C9 H8 F12 Li2 N2 O11 S4'
_chemical_formula_weight         690.30
_chemical_oxdiff_formula         'Li N S O F C'
_chemical_oxdiff_usercomment     LiTFSA_MA_1_0,5
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li -0.00003 0.00005 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.1850(5)
_cell_length_b                   10.4660(5)
_cell_length_c                   20.4745(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.679(4)
_cell_angle_gamma                90
_cell_volume                     2396.62(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.3740
_cell_measurement_theta_min      3.2990
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73964
_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_crystal_density_diffrn    1.9130
_exptl_crystal_F_000             1371.3974
_exptl_crystal_description       needle
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16128
_diffrn_reflns_theta_full        28.2584
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.31
_diffrn_ambient_temperature      223
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9609
_diffrn_measured_fraction_theta_max 0.8245
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -19.00   0.50   29.20    --    5.10 -54.00  -0.00   54
  2  ω     10.00  35.00   0.50   29.20    --    5.10  54.00 143.00   50
  3  ω     52.00  84.00   0.50   29.20    --    5.10  57.00-150.00   64
  4  ω    -23.00  79.00   0.50   29.20    --    5.10  57.00   0.00  204
  5  ω     41.00  66.00   0.50   29.20    --    5.10  57.00 -60.00   50
  6  ω    -24.00  40.00   0.50   29.20    --    5.10  57.00-150.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0528303000
_diffrn_orient_matrix_UB_12      -0.0147677000
_diffrn_orient_matrix_UB_13      -0.0179573000
_diffrn_orient_matrix_UB_21      -0.0180948000
_diffrn_orient_matrix_UB_22      -0.0417433000
_diffrn_orient_matrix_UB_23      0.0252978000
_diffrn_orient_matrix_UB_31      -0.0300421000
_diffrn_orient_matrix_UB_32      0.0513115000
_diffrn_orient_matrix_UB_33      0.0154295000
_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         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -14
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -11
_reflns_number_gt                3878
_reflns_number_total             4885
_reflns_odcompleteness_completeness 96.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.20
_reflns_threshold_expression     I>=2u(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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.6341
_refine_diff_density_min         -0.6371
_refine_diff_density_rms         0.1228
_refine_ls_d_res_high            0.7506
_refine_ls_d_res_low             6.1476
_refine_ls_goodness_of_fit_ref   1.0606
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.0606
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0959P)²+5.8016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1837
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
3.a Secondary CH2 refined with riding coordinates:
 C33(H33a,H33b)
3.b Idealised Me refined as rotating group:
 C37(H37a,H37b,H37c), C36(H36a,H36b,H36c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
S5 S 0.68255(8) 0.75813(9) 0.51047(4) 0.0250(2) Uani 1.000000 1 . . .
S20 S 0.37653(9) 0.73960(9) 0.42066(5) 0.0273(2) Uani 1.000000 1 . . .
S3 S 0.72413(9) 0.91623(9) 0.40277(4) 0.0263(2) Uani 1.000000 1 . . .
S18 S 0.52056(9) 0.58644(9) 0.34084(5) 0.0293(3) Uani 1.000000 1 . . .
F8 F 0.7812(3) 0.7111(4) 0.62311(14) 0.0676(10) Uani 1.000000 1 . . .
F1 F 0.9569(3) 0.9260(3) 0.40319(18) 0.0654(9) Uani 1.000000 1 . . .
F14 F 0.8750(3) 1.0443(3) 0.47506(15) 0.0676(9) Uani 1.000000 1 . . .
F15 F 0.8703(3) 1.0985(3) 0.37440(17) 0.0643(9) Uani 1.000000 1 . . .
F16 F 0.3305(3) 0.4701(4) 0.29383(18) 0.0739(10) Uani 1.000000 1 . . .
O31 O 0.8778(3) 0.6464(3) 0.25807(17) 0.0481(8) Uani 1.000000 1 . . .
F29 F 0.4930(3) 0.4243(3) 0.24643(16) 0.0679(9) Uani 1.000000 1 . . .
F23 F 0.1476(3) 0.7607(4) 0.43698(17) 0.0718(10) Uani 1.000000 1 . . .
N19 N 0.4522(3) 0.7140(3) 0.35777(16) 0.0320(7) Uani 1.000000 1 . . .
N4 N 0.7404(3) 0.7895(3) 0.44287(15) 0.0294(7) Uani 1.000000 1 . . .
F30 F 0.4103(4) 0.6046(4) 0.22866(16) 0.0833(12) Uani 1.000000 1 . . .
O35 O 0.9177(4) 0.4630(4) 0.37292(18) 0.0645(11) Uani 1.000000 1 . . .
F7 F 0.8506(4) 0.8743(4) 0.5763(2) 0.1032(17) Uani 1.000000 1 . . .
F9 F 0.8979(4) 0.6895(6) 0.5434(2) 0.1144(19) Uani 1.000000 1 . . .
F22 F 0.1963(3) 0.6142(5) 0.3721(3) 0.119(2) Uani 1.000000 1 . . .
F24 F 0.2060(4) 0.8081(7) 0.3418(2) 0.132(2) Uani 1.000000 1 . . .
C2 C 0.8651(4) 1.0014(4) 0.4149(2) 0.0395(10) Uani 1.000000 1 . . .
C17 C 0.4329(5) 0.5173(5) 0.2732(2) 0.0462(11) Uani 1.000000 1 . . .
C33 C 0.9967(5) 0.4589(6) 0.2678(2) 0.0602(16) Uani 1.000000 1 . . .
H33a H 1.0735(5) 0.4648(6) 0.2902(2) 0.0722(19) Uiso 1.000000 1 R . .
H33b H 1.0049(5) 0.3985(6) 0.2321(2) 0.0722(19) Uiso 1.000000 1 R . .
C6 C 0.8117(4) 0.7570(5) 0.5663(2) 0.0474(12) Uani 1.000000 1 . . .
C21 C 0.2226(5) 0.7311(6) 0.3906(3) 0.0565(14) Uani 1.000000 1 . . .
C34 C 0.9021(5) 0.4084(5) 0.3159(2) 0.0477(12) Uani 1.000000 1 . . .
C32 C 0.9654(5) 0.5828(5) 0.2415(3) 0.0507(12) Uani 1.000000 1 . . .
C37 C 1.0505(6) 0.6287(7) 0.1914(3) 0.0715(19) Uani 1.000000 1 . . .
H37a H 1.0159(19) 0.700(3) 0.1683(17) 0.107(3) Uiso 1.000000 1 GR . .
H37b H 1.1236(18) 0.655(5) 0.2124(4) 0.107(3) Uiso 1.000000 1 GR . .
H37c H 1.067(4) 0.5609(16) 0.1612(15) 0.107(3) Uiso 1.000000 1 GR . .
C36 C 0.8284(7) 0.4224(7) 0.4231(3) 0.078(2) Uani 1.000000 1 . . .
H36a H 0.7544(17) 0.467(4) 0.4157(17) 0.117(3) Uiso 1.000000 1 GR . .
H36b H 0.815(4) 0.3320(12) 0.4198(18) 0.117(3) Uiso 1.000000 1 GR . .
H36c H 0.859(2) 0.442(5) 0.4660(3) 0.117(3) Uiso 1.000000 1 GR . .
Li39 Li 0.7350(7) 0.7460(7) 0.2717(4) 0.0381(16) Uani 1.000000 1 . . .
Li40 Li 0.5 1.0 0.5 0.036(2) Uani 1.000000 2 S T P
Li41 Li 0.5 0.5 0.5 0.038(2) Uani 1.000000 2 S T P
O11 O 0.6035(3) 0.8518(3) 0.53648(13) 0.0364(7) Uani 1.000000 1 . . .
O12 O 0.6335(3) 1.0028(3) 0.42452(14) 0.0384(7) Uani 1.000000 1 . . .
O38 O 0.8233(3) 0.3379(3) 0.30329(15) 0.0448(8) Uani 1.000000 1 . . .
O27 O 0.5245(3) 0.4907(3) 0.39045(14) 0.0402(7) Uani 1.000000 1 . . .
O10 O 0.6439(3) 0.6283(3) 0.51016(15) 0.0405(7) Uani 1.000000 1 . . .
O26 O 0.3830(3) 0.6447(3) 0.47063(14) 0.0390(7) Uani 1.000000 1 . . .
O13 O 0.7260(3) 0.8863(3) 0.33482(13) 0.0421(8) Uani 1.000000 1 . . .
O28 O 0.6299(3) 0.6180(3) 0.30929(17) 0.0470(8) Uani 1.000000 1 . . .
O25 O 0.3913(3) 0.8695(3) 0.43884(16) 0.0452(8) Uani 1.000000 1 . . .


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
S5 N4 1.569(3) . ?
S5 C6 1.831(5) . ?
S5 O11 1.428(3) . ?
S5 O10 1.426(3) . ?
S20 N19 1.572(3) . ?
S20 C21 1.824(5) . ?
S20 O26 1.427(3) . ?
S20 O25 1.419(3) . ?
S3 N4 1.569(3) . ?
S3 C2 1.826(5) . ?
S3 O12 1.434(3) . ?
S3 O13 1.426(3) . ?
S18 N19 1.579(3) . ?
S18 C17 1.835(5) . ?
S18 O27 1.427(3) . ?
S18 O28 1.429(3) . ?
F8 C6 1.308(5) . ?
F1 C2 1.318(6) . ?
F14 C2 1.315(5) . ?
F15 C2 1.313(5) . ?
F16 C17 1.321(6) . ?
O31 C32 1.236(6) . ?
O31 Li39 1.929(8) . ?
F29 C17 1.308(6) . ?
F23 C21 1.311(6) . ?
F30 C17 1.314(6) . ?
O35 C34 1.309(6) . ?
O35 C36 1.503(8) . ?
F7 C6 1.317(7) . ?
F9 C6 1.288(7) . ?
F22 C21 1.314(7) . ?
F24 C21 1.296(8) . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C33 C34 1.548(8) . ?
C33 C32 1.446(8) . ?
C34 O38 1.177(6) . ?
C32 C37 1.486(8) . ?
C37 H37a 0.9600 . ?
C37 H37b 0.9600 . ?
C37 H37c 0.9600 . ?
C36 H36a 0.9600 . ?
C36 H36b 0.9600 . ?
C36 H36c 0.9600 . ?
Li39 O38 1.919(8) 2_655 ?
Li39 O13 1.960(8) . ?
Li39 O28 1.947(8) . ?
Li40 O11 2.069(3) . ?
Li40 O11 2.069(3) 3_676 ?
Li40 O12 2.162(3) . ?
Li40 O12 2.162(3) 3_676 ?
Li40 O25 2.208(3) 3_676 ?
Li40 O25 2.208(3) . ?
Li41 O27 2.265(3) 3_666 ?
Li41 O27 2.265(3) . ?
Li41 O10 2.105(3) . ?
Li41 O10 2.105(3) 3_666 ?
Li41 O26 2.085(3) . ?
Li41 O26 2.085(3) 3_666 ?

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
C6 S5 N4 102.8(2) . . ?
O11 S5 N4 116.65(17) . . ?
O11 S5 C6 105.0(2) . . ?
O10 S5 N4 108.90(18) . . ?
O10 S5 C6 103.5(2) . . ?
O10 S5 O11 117.83(19) . . ?
C21 S20 N19 103.3(2) . . ?
O26 S20 N19 116.44(18) . . ?
O26 S20 C21 104.3(3) . . ?
O25 S20 N19 108.45(19) . . ?
O25 S20 C21 104.0(2) . . ?
O25 S20 O26 118.3(2) . . ?
C2 S3 N4 104.3(2) . . ?
O12 S3 N4 116.69(17) . . ?
O12 S3 C2 105.2(2) . . ?
O13 S3 N4 108.78(18) . . ?
O13 S3 C2 102.5(2) . . ?
O13 S3 O12 117.41(19) . . ?
C17 S18 N19 104.1(2) . . ?
O27 S18 N19 116.63(18) . . ?
O27 S18 C17 105.8(2) . . ?
O28 S18 N19 108.86(19) . . ?
O28 S18 C17 101.7(2) . . ?
O28 S18 O27 117.7(2) . . ?
Li39 O31 C32 172.3(4) . . ?
S18 N19 S20 126.2(2) . . ?
S3 N4 S5 126.3(2) . . ?
C36 O35 C34 113.8(5) . . ?
F1 C2 S3 110.9(3) . . ?
F14 C2 S3 110.9(3) . . ?
F14 C2 F1 108.5(4) . . ?
F15 C2 S3 109.7(3) . . ?
F15 C2 F1 108.0(4) . . ?
F15 C2 F14 108.9(4) . . ?
F16 C17 S18 111.4(3) . . ?
F29 C17 S18 109.7(4) . . ?
F29 C17 F16 107.9(4) . . ?
F30 C17 S18 110.3(4) . . ?
F30 C17 F16 108.7(5) . . ?
F30 C17 F29 108.8(4) . . ?
H33b C33 H33a 107.9 . . ?
C34 C33 H33a 109.2(3) . . ?
C34 C33 H33b 109.2(3) . . ?
C32 C33 H33a 109.2(3) . . ?
C32 C33 H33b 109.2(3) . . ?
C32 C33 C34 112.3(4) . . ?
F8 C6 S5 110.2(3) . . ?
F7 C6 S5 110.4(4) . . ?
F7 C6 F8 107.0(5) . . ?
F9 C6 S5 111.4(4) . . ?
F9 C6 F8 109.0(5) . . ?
F9 C6 F7 108.7(5) . . ?
F23 C21 S20 110.7(4) . . ?
F22 C21 S20 110.5(4) . . ?
F22 C21 F23 106.6(5) . . ?
F24 C21 S20 110.9(5) . . ?
F24 C21 F23 109.0(5) . . ?
F24 C21 F22 109.1(5) . . ?
C33 C34 O35 109.5(5) . . ?
O38 C34 O35 124.2(5) . . ?
O38 C34 C33 126.2(5) . . ?
C33 C32 O31 124.8(5) . . ?
C37 C32 O31 122.1(5) . . ?
C37 C32 C33 113.1(5) . . ?
H37a C37 C32 109.5 . . ?
H37b C37 C32 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C32 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H36a C36 O35 109.5 . . ?
H36b C36 O35 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 O35 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
O38 Li39 O31 115.4(4) 2_655 . ?
O13 Li39 O31 123.3(4) . . ?
O13 Li39 O38 97.6(4) . 2_655 ?
O28 Li39 O31 101.0(4) . . ?
O28 Li39 O38 117.4(4) . 2_655 ?
O28 Li39 O13 102.6(4) . . ?
O11 Li40 O11 180.0 3_676 . ?
O12 Li40 O11 83.11(11) 3_676 3_676 ?
O12 Li40 O11 83.11(11) . . ?
O12 Li40 O11 96.89(11) 3_676 . ?
O12 Li40 O11 96.89(11) . 3_676 ?
O12 Li40 O12 180.0 3_676 . ?
O25 Li40 O11 87.53(12) . 3_676 ?
O25 Li40 O11 92.47(12) . . ?
O25 Li40 O11 92.47(12) 3_676 3_676 ?
O25 Li40 O11 87.53(12) 3_676 . ?
O25 Li40 O12 90.95(12) . 3_676 ?
O25 Li40 O12 89.05(12) 3_676 3_676 ?
O25 Li40 O12 90.95(12) 3_676 . ?
O25 Li40 O12 89.05(12) . . ?
O25 Li40 O25 180.0 . 3_676 ?
O27 Li41 O27 180.0 3_666 . ?
O10 Li41 O27 91.37(12) . . ?
O10 Li41 O27 88.63(12) 3_666 . ?
O10 Li41 O27 88.63(12) . 3_666 ?
O10 Li41 O27 91.37(12) 3_666 3_666 ?
O10 Li41 O10 180.0 3_666 . ?
O26 Li41 O27 99.87(11) 3_666 . ?
O26 Li41 O27 80.13(11) . . ?
O26 Li41 O27 99.87(11) . 3_666 ?
O26 Li41 O27 80.13(11) 3_666 3_666 ?
O26 Li41 O10 92.39(13) . . ?
O26 Li41 O10 92.39(13) 3_666 3_666 ?
O26 Li41 O10 87.61(13) . 3_666 ?
O26 Li41 O10 87.61(13) 3_666 . ?
O26 Li41 O26 180.0 3_666 . ?
Li40 O11 S5 136.59(17) 3_676 . ?
Li40 O12 S3 135.24(18) . . ?
Li39 O38 C34 137.5(4) 2_645 . ?
Li41 O27 S18 132.19(18) 3_666 . ?
Li41 O10 S5 147.2(2) . . ?
Li41 O26 S20 137.57(19) . . ?
Li39 O13 S3 144.0(3) . . ?
Li39 O28 S18 149.6(3) . . ?
Li40 O25 S20 143.4(2) 3_676 . ?


_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 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.819
