data_litfsa_eips_1_1.5 _audit_creation_date 2022-06-17 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _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 'C14 H24 F12 Li2 N2 O12 S6' _chemical_formula_sum 'C14 H24 F12 Li2 N2 O12 S6' _chemical_formula_weight 846.59 _chemical_melting_point ? 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 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.9850(9) _cell_length_b 8.7718(4) _cell_length_c 21.8241(12) _cell_angle_alpha 90 _cell_angle_beta 111.777(6) _cell_angle_gamma 90 _cell_volume 3375.1(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 12923 _cell_measurement_temperature 223 _cell_measurement_theta_max 29.7260 _cell_measurement_theta_min 3.3050 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.524 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.96320 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.666 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description needle _exptl_crystal_F_000 1712 _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 0.0358 _diffrn_reflns_av_unetI/netI 0.0229 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.933 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 65601 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.933 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.062 _diffrn_reflns_theta_min 3.008 _diffrn_ambient_temperature 223 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.933 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -72.00 -8.00 0.50 18.03 -- -0.10 -38.00 -95.00 128 2 \w 26.00 71.00 0.50 18.03 -- -0.10 38.00 59.00 90 3 \w -29.00 89.00 0.50 18.03 -- -0.10 77.00 -90.00 236 4 \w -90.00 30.00 0.50 18.03 -- -0.10 -82.00 30.00 240 5 \w -63.00 -36.00 0.50 18.03 -- -0.10 -38.00-180.00 54 6 \w -21.00 5.00 0.50 18.03 -- -0.10 -38.00 90.00 52 7 \w 29.00 54.00 0.50 18.03 -- -0.10 57.00-150.00 50 8 \w -69.00 4.00 0.50 18.03 -- -0.10 -38.00 60.00 146 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Pro: Kappa dual offset/far' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0276144000 _diffrn_orient_matrix_UB_12 -0.0372181000 _diffrn_orient_matrix_UB_13 0.0272265000 _diffrn_orient_matrix_UB_21 0.0276391000 _diffrn_orient_matrix_UB_22 0.0124777000 _diffrn_orient_matrix_UB_23 -0.0141418000 _diffrn_orient_matrix_UB_31 0.0096688000 _diffrn_orient_matrix_UB_32 0.0706728000 _diffrn_orient_matrix_UB_33 0.0168556000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 6673 _reflns_number_total 9251 _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 > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)' _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 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.659 _refine_diff_density_min -0.443 _refine_diff_density_rms 0.059 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.932 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 484 _refine_ls_number_reflns 9251 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0711 _refine_ls_R_factor_gt 0.0467 _refine_ls_restrained_S_all 0.932 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+2.4828P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1343 _refine_ls_wR_factor_ref 0.1534 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Others Fixed Sof: O00L(0.5) O00P(0.5) O00V(0.5) F3(0.5) O1(0.5) O3(0.5) F4(0.5) O7(0.5) F2(0.5) F5(0.5) 3.a Ternary CH refined with riding coordinates: C00T(H00T), C012(H012) 3.b Secondary CH2 refined with riding coordinates: C00U(H00A,H00B), C014(H01J,H01K) 3.c Idealised Me refined as rotating group: C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C013(H01G,H01H,H01I), C017(H01L, H01M,H01N), C019(H01O,H01P,H01Q), C01A(H01R,H01S,H01T) ; _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 S01 S 0.94128(3) 0.74039(6) 0.22826(3) 0.03401(13) Uani 1 1 d . . . . . S02 S 0.76885(3) 0.49941(6) 0.33903(3) 0.03726(13) Uani 1 1 d . . . . . S03 S 0.73302(3) 0.35125(7) 0.16086(3) 0.03840(14) Uani 1 1 d . . . . . S04 S 0.55022(3) 0.11703(6) 0.25613(3) 0.04294(15) Uani 1 1 d . . . . . S05 S 0.66379(4) 0.63650(8) 0.13188(4) 0.05166(17) Uani 1 1 d . . . . . S06 S 0.84228(4) 0.22012(8) 0.37253(4) 0.05331(18) Uani 1 1 d . . . . . O007 O 1.01826(8) 0.76912(19) 0.23415(9) 0.0450(4) Uani 1 1 d . . . . . O008 O 0.47781(9) 0.0892(2) 0.26079(9) 0.0468(4) Uani 1 1 d . . . . . O009 O 0.92666(10) 0.58496(18) 0.24149(9) 0.0475(4) Uani 1 1 d . . . . . O00A O 0.69005(9) 0.5356(2) 0.30917(9) 0.0506(4) Uani 1 1 d . . . . . O00B O 0.81166(9) 0.3117(2) 0.19011(9) 0.0504(4) Uani 1 1 d . . . . . O00C O 0.68544(10) 0.3157(2) 0.19662(9) 0.0521(4) Uani 1 1 d . . . . . O00D O 0.81624(11) 0.5360(2) 0.30311(9) 0.0533(4) Uani 1 1 d . . . . . O00E O 0.56205(12) 0.2721(2) 0.24101(12) 0.0621(5) Uani 1 1 d . . . . . F00F F 0.73703(13) 0.2527(3) 0.04953(10) 0.0896(7) Uani 1 1 d . . . . . F00G F 0.76315(14) 0.5997(3) 0.44904(10) 0.0968(7) Uani 1 1 d . . . . . O00H O 0.60371(11) 0.5814(3) 0.15007(10) 0.0633(6) Uani 1 1 d . . . . . N00I N 0.77754(11) 0.3361(2) 0.36844(11) 0.0470(5) Uani 1 1 d . . . . . F00J F 0.70894(15) 0.0844(2) 0.10702(12) 0.0937(7) Uani 1 1 d . . . . . F00K F 0.62645(11) 0.2525(3) 0.05413(11) 0.0926(7) Uani 1 1 d . . . . . O00L O 0.9043(8) 0.289(2) 0.3528(7) 0.056(3) Uani 0.5 1 d . . P A 1 F00M F 0.87386(12) 0.6032(3) 0.44567(11) 0.0970(7) Uani 1 1 d . . . . . N00N N 0.72540(11) 0.5160(2) 0.13258(11) 0.0478(5) Uani 1 1 d . . . . . F00O F 0.79287(16) 0.7677(2) 0.39156(13) 0.1038(8) Uani 1 1 d . . . . . O00P O 0.6986(9) 0.7805(16) 0.1646(5) 0.064(2) Uani 0.5 1 d . . P B 1 F00Q F 0.58818(17) 0.5592(4) 0.01024(12) 0.1191(10) Uani 1 1 d . . . . . F00R F 0.67069(19) 0.7330(4) 0.02252(14) 0.1296(11) Uani 1 1 d . . . . . F00S F 0.56616(19) 0.7826(4) 0.03477(14) 0.1398(14) Uani 1 1 d . . . . . C00T C 0.87783(14) 0.7884(3) 0.14692(13) 0.0480(5) Uani 1 1 d . . . . . H00T H 0.825324 0.785368 0.146018 0.058 Uiso 1 1 calc R U . . . C00U C 0.91860(15) 0.8616(3) 0.28298(14) 0.0503(6) Uani 1 1 d . . . . . H00A H 0.926444 0.968061 0.273495 0.060 Uiso 1 1 calc R U . . . H00B H 0.865106 0.848650 0.276749 0.060 Uiso 1 1 calc R U . . . O00V O 0.8125(9) 0.0790(15) 0.3404(5) 0.076(3) Uani 0.5 1 d . . P A 1 C00X C 0.80142(18) 0.6247(4) 0.41105(15) 0.0632(8) Uani 1 1 d . . . . . C00Y C 0.69956(17) 0.2279(4) 0.08841(14) 0.0597(7) Uani 1 1 d . . . . . C010 C 0.8853(2) 0.6693(4) 0.09950(15) 0.0669(8) Uani 1 1 d . . . . . H01A H 0.935942 0.673197 0.098640 0.100 Uiso 1 1 calc R U . . . H01B H 0.848329 0.689251 0.055635 0.100 Uiso 1 1 calc R U . . . H01C H 0.876265 0.568954 0.113852 0.100 Uiso 1 1 calc R U . . . C011 C 0.9680(2) 0.8242(4) 0.35337(15) 0.0678(8) Uani 1 1 d . . . . . H01D H 1.020901 0.836137 0.359278 0.102 Uiso 1 1 calc R U . . . H01E H 0.958843 0.719769 0.363064 0.102 Uiso 1 1 calc R U . . . H01F H 0.955936 0.892607 0.383017 0.102 Uiso 1 1 calc R U . . . C012 C 0.62353(16) 0.0680(4) 0.33276(19) 0.0737(10) Uani 1 1 d . . . . . H012 H 0.673003 0.083564 0.328188 0.088 Uiso 1 1 calc R U . . . C013 C 0.8941(2) 0.9497(4) 0.12925(17) 0.0742(9) Uani 1 1 d . . . . . H01G H 0.891615 1.020467 0.162532 0.111 Uiso 1 1 calc R U . . . H01H H 0.856663 0.977831 0.086622 0.111 Uiso 1 1 calc R U . . . H01I H 0.944316 0.953089 0.127367 0.111 Uiso 1 1 calc R U . . . C014 C 0.5603(2) -0.0020(4) 0.1949(2) 0.0776(11) Uani 1 1 d . . . . . H01J H 0.612282 0.005002 0.195952 0.093 Uiso 1 1 calc R U . . . H01K H 0.550758 -0.108153 0.203559 0.093 Uiso 1 1 calc R U . . . C015 C 0.6201(3) 0.6808(6) 0.0450(2) 0.0878(13) Uani 1 1 d . . . . . C017 C 0.6190(2) 0.1759(6) 0.3847(2) 0.0928(12) Uani 1 1 d . . . . . H01L H 0.623702 0.279922 0.371663 0.139 Uiso 1 1 calc R U . . . H01M H 0.659773 0.153972 0.426386 0.139 Uiso 1 1 calc R U . . . H01N H 0.570594 0.163328 0.389612 0.139 Uiso 1 1 calc R U . . . C019 C 0.5056(3) 0.0453(6) 0.1287(2) 0.1145(17) Uani 1 1 d . . . . . H01O H 0.514473 -0.014234 0.094796 0.172 Uiso 1 1 calc R U . . . H01P H 0.512507 0.152632 0.121859 0.172 Uiso 1 1 calc R U . . . H01Q H 0.454173 0.028168 0.126370 0.172 Uiso 1 1 calc R U . . . C01A C 0.6180(3) -0.0962(5) 0.3494(3) 0.1199(19) Uani 1 1 d . . . . . H01R H 0.569823 -0.113924 0.354106 0.180 Uiso 1 1 calc R U . . . H01S H 0.659107 -0.120741 0.390552 0.180 Uiso 1 1 calc R U . . . H01T H 0.621538 -0.160161 0.314428 0.180 Uiso 1 1 calc R U . . . Li01 Li 0.6038(2) 0.4634(4) 0.22958(19) 0.0387(8) Uani 1 1 d . . . . . Li1 Li 0.8966(2) 0.3933(4) 0.2682(2) 0.0406(8) Uani 1 1 d . . . . . F1 F 0.9434(2) 0.0945(5) 0.47286(14) 0.176(2) Uani 1 1 d . . . . . F3 F 0.8617(8) 0.207(2) 0.5000(5) 0.201(10) Uani 0.5 1 d . . P C 2 C4 C 0.8890(4) 0.1933(9) 0.4604(2) 0.134(3) Uani 1 1 d . . . . . O1 O 0.8112(8) 0.0737(15) 0.3621(7) 0.131(6) Uani 0.5 1 d . . P A 2 O3 O 0.6987(11) 0.7709(18) 0.1540(8) 0.110(5) Uani 0.5 1 d . . P B 2 F4 F 0.9039(5) 0.2997(11) 0.4918(3) 0.104(3) Uani 0.5 1 d . . P C 1 O7 O 0.8912(8) 0.257(2) 0.3480(9) 0.071(4) Uani 0.5 1 d . . P A 2 F2 F 0.9416(6) 0.3458(17) 0.4842(7) 0.195(7) Uani 0.5 1 d . . P C 2 F5 F 0.8262(6) 0.1119(9) 0.4733(3) 0.117(3) Uani 0.5 1 d . . P C 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S01 0.0291(2) 0.0289(2) 0.0487(3) 0.0010(2) 0.0200(2) -0.00094(17) S02 0.0338(3) 0.0388(3) 0.0394(3) -0.0003(2) 0.0137(2) 0.0010(2) S03 0.0313(2) 0.0426(3) 0.0427(3) 0.0015(2) 0.0154(2) -0.0021(2) S04 0.0382(3) 0.0300(3) 0.0728(4) 0.0025(2) 0.0347(3) 0.0002(2) S05 0.0506(3) 0.0518(4) 0.0629(4) 0.0156(3) 0.0331(3) 0.0114(3) S06 0.0498(3) 0.0549(4) 0.0652(4) 0.0151(3) 0.0330(3) 0.0203(3) O007 0.0300(7) 0.0434(9) 0.0663(11) 0.0006(8) 0.0232(7) -0.0043(6) O008 0.0341(8) 0.0435(9) 0.0705(11) 0.0050(8) 0.0284(8) -0.0031(7) O009 0.0521(9) 0.0328(8) 0.0675(11) 0.0044(7) 0.0337(9) -0.0044(7) O00A 0.0387(9) 0.0511(10) 0.0538(10) -0.0047(8) 0.0077(7) 0.0092(7) O00B 0.0344(8) 0.0505(10) 0.0596(10) -0.0074(8) 0.0096(8) 0.0037(7) O00C 0.0533(10) 0.0524(10) 0.0615(11) 0.0090(8) 0.0339(9) -0.0022(8) O00D 0.0575(10) 0.0527(11) 0.0588(10) 0.0055(8) 0.0321(9) -0.0054(8) O00E 0.0671(12) 0.0327(9) 0.1084(17) 0.0027(9) 0.0580(12) -0.0072(8) F00F 0.1015(16) 0.1166(18) 0.0605(11) -0.0194(11) 0.0415(11) -0.0056(13) F00G 0.1017(16) 0.130(2) 0.0712(12) -0.0404(13) 0.0466(12) -0.0122(14) O00H 0.0521(10) 0.0802(15) 0.0729(12) 0.0280(11) 0.0409(10) 0.0243(10) N00I 0.0406(10) 0.0456(11) 0.0659(13) 0.0145(10) 0.0327(10) 0.0114(8) F00J 0.1218(19) 0.0535(12) 0.0936(15) -0.0179(10) 0.0258(14) -0.0140(11) F00K 0.0584(11) 0.1159(18) 0.0779(13) -0.0204(12) -0.0044(10) -0.0146(11) O00L 0.028(2) 0.095(9) 0.054(3) 0.019(4) 0.025(2) 0.011(3) F00M 0.0622(12) 0.127(2) 0.0761(13) -0.0287(13) -0.0038(10) -0.0152(12) N00N 0.0411(10) 0.0473(12) 0.0671(13) 0.0129(10) 0.0341(10) 0.0050(8) F00O 0.127(2) 0.0507(12) 0.1222(19) -0.0290(12) 0.0331(16) -0.0086(12) O00P 0.090(6) 0.046(4) 0.067(3) 0.000(3) 0.042(4) 0.017(4) F00Q 0.128(2) 0.140(3) 0.0656(13) 0.0110(15) 0.0094(14) 0.0293(19) F00R 0.160(3) 0.151(3) 0.119(2) 0.0694(19) 0.099(2) 0.038(2) F00S 0.159(3) 0.170(3) 0.1015(18) 0.0681(19) 0.0611(19) 0.113(2) C00T 0.0385(11) 0.0503(14) 0.0499(13) 0.0033(11) 0.0102(10) 0.0014(10) C00U 0.0543(14) 0.0447(13) 0.0615(15) -0.0034(11) 0.0326(12) 0.0067(11) O00V 0.108(7) 0.052(4) 0.084(3) 0.006(3) 0.056(4) 0.021(4) C00X 0.0608(17) 0.0666(19) 0.0580(16) -0.0185(14) 0.0171(14) -0.0024(14) C00Y 0.0565(16) 0.0651(19) 0.0515(15) -0.0091(13) 0.0129(12) -0.0085(13) C010 0.080(2) 0.0661(19) 0.0533(16) -0.0070(14) 0.0234(15) -0.0065(16) C011 0.083(2) 0.069(2) 0.0562(16) -0.0096(14) 0.0312(16) -0.0006(17) C012 0.0372(13) 0.065(2) 0.107(3) -0.0015(18) 0.0133(15) 0.0028(13) C013 0.090(2) 0.0539(18) 0.0638(18) 0.0180(14) 0.0112(17) 0.0031(16) C014 0.106(3) 0.0492(17) 0.112(3) -0.0148(17) 0.080(2) -0.0008(17) C015 0.106(3) 0.099(3) 0.073(2) 0.035(2) 0.051(2) 0.043(3) C017 0.086(3) 0.104(3) 0.080(2) -0.009(2) 0.020(2) -0.016(2) C019 0.186(5) 0.092(3) 0.085(3) -0.020(2) 0.074(3) -0.007(3) C01A 0.098(3) 0.082(3) 0.129(4) 0.023(3) -0.017(3) 0.021(2) Li01 0.0325(17) 0.0349(18) 0.050(2) 0.0037(15) 0.0171(15) -0.0018(14) Li1 0.0340(17) 0.0380(19) 0.051(2) 0.0035(16) 0.0168(16) 0.0006(15) F1 0.206(3) 0.237(4) 0.0868(17) 0.063(2) 0.055(2) 0.183(3) F3 0.220(16) 0.33(2) 0.080(5) 0.074(9) 0.088(8) 0.163(16) C4 0.173(6) 0.179(6) 0.067(3) 0.056(3) 0.063(3) 0.136(5) O1 0.078(6) 0.041(4) 0.287(18) 0.028(9) 0.083(11) 0.014(3) O3 0.100(8) 0.046(5) 0.192(13) -0.007(7) 0.066(9) -0.012(5) F4 0.120(7) 0.119(7) 0.046(3) 0.006(3) 0.001(4) 0.043(6) O7 0.059(8) 0.074(6) 0.099(7) 0.031(5) 0.052(6) 0.031(6) F2 0.128(8) 0.170(11) 0.179(10) -0.041(8) -0.071(7) 0.040(7) F5 0.175(8) 0.128(6) 0.086(5) 0.060(4) 0.093(5) 0.058(5) _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 S01 O007 1.4411(15) . ? S01 O009 1.4417(16) . ? S01 C00T 1.787(3) . ? S01 C00U 1.767(2) . ? S02 O00A 1.4284(17) . ? S02 O00D 1.4318(18) . ? S02 N00I 1.554(2) . ? S02 C00X 1.828(3) . ? S03 O00B 1.4315(17) . ? S03 O00C 1.4300(17) . ? S03 N00N 1.557(2) . ? S03 C00Y 1.824(3) . ? S04 O008 1.4367(15) . ? S04 O00E 1.4366(18) . ? S04 C012 1.787(3) . ? S04 C014 1.761(3) . ? S05 O00H 1.4241(19) . ? S05 N00N 1.572(2) . ? S05 O00P 1.481(15) . ? S05 C015 1.807(4) . ? S05 O3 1.351(16) . ? S06 N00I 1.572(2) . ? S06 O00L 1.520(14) . ? S06 O00V 1.432(14) . ? S06 C4 1.804(5) . ? S06 O1 1.397(14) . ? S06 O7 1.274(15) . ? O007 Li1 1.965(4) 2_755 ? O008 Li01 1.976(4) 2_645 ? O009 Li1 1.934(4) . ? O00A Li01 1.997(4) . ? O00B Li1 1.995(4) . ? O00C Li01 2.329(4) . ? O00D Li1 2.310(4) . ? O00E Li01 1.911(4) . ? F00F C00Y 1.312(4) . ? F00G C00X 1.308(4) . ? O00H Li01 2.020(4) . ? F00J C00Y 1.314(4) . ? F00K C00Y 1.328(3) . ? O00L Li1 2.017(15) . ? F00M C00X 1.314(4) . ? F00O C00X 1.315(4) . ? F00Q C015 1.320(6) . ? F00R C015 1.313(5) . ? F00S C015 1.313(4) . ? C00T H00T 0.9900 . ? C00T C010 1.514(4) . ? C00T C013 1.527(4) . ? C00U H00A 0.9800 . ? C00U H00B 0.9800 . ? C00U C011 1.509(4) . ? C010 H01A 0.9700 . ? C010 H01B 0.9700 . ? C010 H01C 0.9700 . ? C011 H01D 0.9700 . ? C011 H01E 0.9700 . ? C011 H01F 0.9700 . ? C012 H012 0.9900 . ? C012 C017 1.504(6) . ? C012 C01A 1.499(6) . ? C013 H01G 0.9700 . ? C013 H01H 0.9700 . ? C013 H01I 0.9700 . ? C014 H01J 0.9800 . ? C014 H01K 0.9800 . ? C014 C019 1.493(6) . ? C017 H01L 0.9700 . ? C017 H01M 0.9700 . ? C017 H01N 0.9700 . ? C019 H01O 0.9700 . ? C019 H01P 0.9700 . ? C019 H01Q 0.9700 . ? C01A H01R 0.9700 . ? C01A H01S 0.9700 . ? C01A H01T 0.9700 . ? Li1 O7 2.144(18) . ? F1 C4 1.297(4) . ? F3 C4 1.167(11) . ? C4 F4 1.130(11) . ? C4 F2 1.633(16) . ? C4 F5 1.504(13) . ? 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 O007 S01 O009 114.31(10) . . ? O007 S01 C00T 109.57(11) . . ? O007 S01 C00U 109.13(12) . . ? O009 S01 C00T 108.24(12) . . ? O009 S01 C00U 108.68(12) . . ? C00U S01 C00T 106.62(13) . . ? O00A S02 O00D 117.71(12) . . ? O00A S02 N00I 109.05(11) . . ? O00A S02 C00X 102.79(13) . . ? O00D S02 N00I 116.15(11) . . ? O00D S02 C00X 104.79(14) . . ? N00I S02 C00X 104.42(15) . . ? O00B S03 N00N 109.24(11) . . ? O00B S03 C00Y 102.30(13) . . ? O00C S03 O00B 117.99(12) . . ? O00C S03 N00N 115.72(11) . . ? O00C S03 C00Y 104.86(13) . . ? N00N S03 C00Y 104.81(14) . . ? O008 S04 O00E 114.36(11) . . ? O008 S04 C012 109.05(14) . . ? O008 S04 C014 109.23(15) . . ? O00E S04 C012 108.00(15) . . ? O00E S04 C014 108.48(15) . . ? C014 S04 C012 107.51(18) . . ? O00H S05 N00N 116.05(12) . . ? O00H S05 O00P 114.6(5) . . ? O00H S05 C015 105.18(18) . . ? N00N S05 C015 101.84(15) . . ? O00P S05 N00N 111.8(6) . . ? O00P S05 C015 105.7(5) . . ? O3 S05 O00H 122.3(7) . . ? O3 S05 N00N 108.6(8) . . ? O3 S05 C015 99.2(7) . . ? N00I S06 C4 102.16(16) . . ? O00L S06 N00I 113.5(7) . . ? O00L S06 C4 103.0(6) . . ? O00V S06 N00I 111.9(6) . . ? O00V S06 O00L 114.2(8) . . ? O00V S06 C4 110.9(5) . . ? O1 S06 N00I 108.1(5) . . ? O1 S06 C4 93.7(7) . . ? O7 S06 N00I 119.1(9) . . ? O7 S06 C4 109.4(8) . . ? O7 S06 O1 119.8(11) . . ? S01 O007 Li1 155.68(16) . 2_755 ? S04 O008 Li01 155.67(16) . 2_645 ? S01 O009 Li1 169.37(17) . . ? S02 O00A Li01 135.06(16) . . ? S03 O00B Li1 132.31(16) . . ? S03 O00C Li01 132.44(15) . . ? S02 O00D Li1 133.24(15) . . ? S04 O00E Li01 165.66(18) . . ? S05 O00H Li01 131.89(16) . . ? S02 N00I S06 125.53(13) . . ? S06 O00L Li1 129.7(8) . . ? S03 N00N S05 125.96(12) . . ? S01 C00T H00T 108.4 . . ? C010 C00T S01 108.48(19) . . ? C010 C00T H00T 108.4 . . ? C010 C00T C013 112.8(3) . . ? C013 C00T S01 110.1(2) . . ? C013 C00T H00T 108.4 . . ? S01 C00U H00A 109.7 . . ? S01 C00U H00B 109.7 . . ? H00A C00U H00B 108.2 . . ? C011 C00U S01 110.00(19) . . ? C011 C00U H00A 109.7 . . ? C011 C00U H00B 109.7 . . ? F00G C00X S02 110.7(2) . . ? F00G C00X F00M 108.7(3) . . ? F00G C00X F00O 109.5(3) . . ? F00M C00X S02 110.9(2) . . ? F00M C00X F00O 107.5(3) . . ? F00O C00X S02 109.5(2) . . ? F00F C00Y S03 111.4(2) . . ? F00F C00Y F00J 108.3(3) . . ? F00F C00Y F00K 108.2(3) . . ? F00J C00Y S03 109.7(2) . . ? F00J C00Y F00K 108.9(3) . . ? F00K C00Y S03 110.3(2) . . ? C00T C010 H01A 109.5 . . ? C00T C010 H01B 109.5 . . ? C00T C010 H01C 109.5 . . ? H01A C010 H01B 109.5 . . ? H01A C010 H01C 109.5 . . ? H01B C010 H01C 109.5 . . ? C00U C011 H01D 109.5 . . ? C00U C011 H01E 109.5 . . ? C00U C011 H01F 109.5 . . ? H01D C011 H01E 109.5 . . ? H01D C011 H01F 109.5 . . ? H01E C011 H01F 109.5 . . ? S04 C012 H012 108.1 . . ? C017 C012 S04 108.2(2) . . ? C017 C012 H012 108.1 . . ? C01A C012 S04 111.0(3) . . ? C01A C012 H012 108.1 . . ? C01A C012 C017 113.1(4) . . ? C00T C013 H01G 109.5 . . ? C00T C013 H01H 109.5 . . ? C00T C013 H01I 109.5 . . ? H01G C013 H01H 109.5 . . ? H01G C013 H01I 109.5 . . ? H01H C013 H01I 109.5 . . ? S04 C014 H01J 109.7 . . ? S04 C014 H01K 109.7 . . ? H01J C014 H01K 108.2 . . ? C019 C014 S04 109.7(3) . . ? C019 C014 H01J 109.7 . . ? C019 C014 H01K 109.7 . . ? F00Q C015 S05 111.3(3) . . ? F00R C015 S05 110.7(3) . . ? F00R C015 F00Q 108.1(4) . . ? F00R C015 F00S 109.4(4) . . ? F00S C015 S05 110.5(3) . . ? F00S C015 F00Q 106.8(4) . . ? C012 C017 H01L 109.5 . . ? C012 C017 H01M 109.5 . . ? C012 C017 H01N 109.5 . . ? H01L C017 H01M 109.5 . . ? H01L C017 H01N 109.5 . . ? H01M C017 H01N 109.5 . . ? C014 C019 H01O 109.5 . . ? C014 C019 H01P 109.5 . . ? C014 C019 H01Q 109.5 . . ? H01O C019 H01P 109.5 . . ? H01O C019 H01Q 109.5 . . ? H01P C019 H01Q 109.5 . . ? C012 C01A H01R 109.5 . . ? C012 C01A H01S 109.5 . . ? C012 C01A H01T 109.5 . . ? H01R C01A H01S 109.5 . . ? H01R C01A H01T 109.5 . . ? H01S C01A H01T 109.5 . . ? O008 Li01 O00A 98.76(19) 2_655 . ? O008 Li01 O00C 168.9(2) 2_655 . ? O008 Li01 O00H 93.10(17) 2_655 . ? O00A Li01 O00C 91.17(15) . . ? O00A Li01 O00H 108.87(19) . . ? O00E Li01 O008 95.57(17) . 2_655 ? O00E Li01 O00A 114.3(2) . . ? O00E Li01 O00C 84.71(16) . . ? O00E Li01 O00H 133.9(2) . . ? O00H Li01 O00C 78.95(14) . . ? O007 Li1 O00B 101.01(19) 2_745 . ? O007 Li1 O00D 163.5(2) 2_745 . ? O007 Li1 O00L 89.5(5) 2_745 . ? O007 Li1 O7 90.1(5) 2_745 . ? O009 Li1 O007 97.83(18) . 2_745 ? O009 Li1 O00B 106.8(2) . . ? O009 Li1 O00D 86.16(16) . . ? O009 Li1 O00L 137.9(6) . . ? O009 Li1 O7 146.8(6) . . ? O00B Li1 O00D 93.01(16) . . ? O00B Li1 O00L 112.3(5) . . ? O00B Li1 O7 103.1(5) . . ? O00L Li1 O00D 77.1(5) . . ? O7 Li1 O00D 78.3(5) . . ? F1 C4 S06 110.5(3) . . ? F1 C4 F2 97.8(7) . . ? F1 C4 F5 105.5(6) . . ? F3 C4 S06 126.5(7) . . ? F3 C4 F1 116.7(7) . . ? F3 C4 F2 93.9(13) . . ? F4 C4 S06 116.8(6) . . ? F4 C4 F1 115.0(8) . . ? F4 C4 F5 108.4(7) . . ? F2 C4 S06 103.5(6) . . ? F5 C4 S06 98.6(6) . . ? S06 O7 Li1 138.2(11) . . ? 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 O007 S01 O009 Li1 137.3(9) . . . . ? O007 S01 C00T C010 72.2(2) . . . . ? O007 S01 C00T C013 -51.7(2) . . . . ? O007 S01 C00U C011 -63.8(2) . . . . ? O008 S04 O00E Li01 160.7(8) . . . . ? O008 S04 C012 C017 -65.5(3) . . . . ? O008 S04 C012 C01A 59.2(4) . . . . ? O008 S04 C014 C019 67.8(3) . . . . ? O009 S01 O007 Li1 179.9(4) . . . 2_755 ? O009 S01 C00T C010 -53.1(2) . . . . ? O009 S01 C00T C013 -177.0(2) . . . . ? O009 S01 C00U C011 61.4(2) . . . . ? O00A S02 O00D Li1 -123.9(2) . . . . ? O00A S02 N00I S06 146.93(17) . . . . ? O00A S02 C00X F00G 57.8(3) . . . . ? O00A S02 C00X F00M 178.5(2) . . . . ? O00A S02 C00X F00O -63.1(3) . . . . ? O00B S03 O00C Li01 126.1(2) . . . . ? O00B S03 N00N S05 -144.54(17) . . . . ? O00B S03 C00Y F00F -58.5(3) . . . . ? O00B S03 C00Y F00J 61.4(2) . . . . ? O00B S03 C00Y F00K -178.7(2) . . . . ? O00C S03 O00B Li1 -69.4(2) . . . . ? O00C S03 N00N S05 -8.5(2) . . . . ? O00C S03 C00Y F00F 177.8(2) . . . . ? O00C S03 C00Y F00J -62.3(2) . . . . ? O00C S03 C00Y F00K 57.6(3) . . . . ? O00D S02 O00A Li01 65.9(3) . . . . ? O00D S02 N00I S06 11.1(2) . . . . ? O00D S02 C00X F00G -178.6(2) . . . . ? O00D S02 C00X F00M -57.9(3) . . . . ? O00D S02 C00X F00O 60.5(3) . . . . ? O00E S04 O008 Li01 173.6(4) . . . 2_645 ? O00E S04 C012 C017 59.3(3) . . . . ? O00E S04 C012 C01A -176.0(3) . . . . ? O00E S04 C014 C019 -57.5(3) . . . . ? O00H S05 N00N S03 -9.6(3) . . . . ? O00H S05 C015 F00Q -59.7(3) . . . . ? O00H S05 C015 F00R -179.9(3) . . . . ? O00H S05 C015 F00S 58.8(4) . . . . ? N00I S02 O00A Li01 -69.2(2) . . . . ? N00I S02 O00D Li1 8.1(3) . . . . ? N00I S02 C00X F00G -56.0(3) . . . . ? N00I S02 C00X F00M 64.7(3) . . . . ? N00I S02 C00X F00O -176.9(2) . . . . ? N00I S06 O00L Li1 -56.4(15) . . . . ? N00I S06 C4 F1 177.6(6) . . . . ? N00I S06 C4 F3 26.8(18) . . . . ? N00I S06 C4 F4 -48.3(9) . . . . ? N00I S06 C4 F2 -78.6(6) . . . . ? N00I S06 C4 F5 67.4(4) . . . . ? N00I S06 O7 Li1 -31(2) . . . . ? O00L S06 N00I S02 7.7(6) . . . . ? O00L S06 C4 F1 -64.4(10) . . . . ? O00L S06 C4 F4 69.6(11) . . . . ? O00L S06 C4 F5 -174.6(9) . . . . ? N00N S03 O00B Li1 65.6(2) . . . . ? N00N S03 O00C Li01 -6.0(2) . . . . ? N00N S03 C00Y F00F 55.5(3) . . . . ? N00N S03 C00Y F00J 175.4(2) . . . . ? N00N S03 C00Y F00K -64.7(2) . . . . ? N00N S05 O00H Li01 52.2(3) . . . . ? N00N S05 C015 F00Q 61.8(3) . . . . ? N00N S05 C015 F00R -58.4(4) . . . . ? N00N S05 C015 F00S -179.8(4) . . . . ? O00P S05 O00H Li01 -80.5(6) . . . . ? O00P S05 N00N S03 124.3(5) . . . . ? O00P S05 C015 F00Q 178.7(6) . . . . ? O00P S05 C015 F00R 58.5(7) . . . . ? O00P S05 C015 F00S -62.8(7) . . . . ? C00T S01 O007 Li1 58.2(4) . . . 2_755 ? C00T S01 O009 Li1 -100.3(10) . . . . ? C00T S01 C00U C011 177.9(2) . . . . ? C00U S01 O007 Li1 -58.2(4) . . . 2_755 ? C00U S01 O009 Li1 15.1(10) . . . . ? C00U S01 C00T C010 -169.8(2) . . . . ? C00U S01 C00T C013 66.3(2) . . . . ? O00V S06 N00I S02 -123.4(4) . . . . ? O00V S06 O00L Li1 73.6(16) . . . . ? O00V S06 C4 F1 58.2(9) . . . . ? O00V S06 C4 F4 -167.8(10) . . . . ? O00V S06 C4 F5 -52.0(7) . . . . ? C00X S02 O00A Li01 -179.6(2) . . . . ? C00X S02 O00D Li1 122.7(2) . . . . ? C00X S02 N00I S06 -103.8(2) . . . . ? C00Y S03 O00B Li1 176.2(2) . . . . ? C00Y S03 O00C Li01 -120.9(2) . . . . ? C00Y S03 N00N S05 106.4(2) . . . . ? C012 S04 O008 Li01 -65.4(4) . . . 2_645 ? C012 S04 O00E Li01 39.1(8) . . . . ? C012 S04 C014 C019 -174.0(3) . . . . ? C014 S04 O008 Li01 51.8(4) . . . 2_645 ? C014 S04 O00E Li01 -77.1(8) . . . . ? C014 S04 C012 C017 176.2(3) . . . . ? C014 S04 C012 C01A -59.2(4) . . . . ? C015 S05 O00H Li01 163.9(3) . . . . ? C015 S05 N00N S03 -123.2(2) . . . . ? C4 S06 N00I S02 117.8(4) . . . . ? C4 S06 O00L Li1 -166.0(12) . . . . ? C4 S06 O7 Li1 -148.3(15) . . . . ? O1 S06 N00I S02 -144.1(7) . . . . ? O1 S06 C4 F1 68.2(8) . . . . ? O1 S06 C4 F3 -82.7(18) . . . . ? O1 S06 C4 F2 172.0(8) . . . . ? O1 S06 O7 Li1 105.4(19) . . . . ? O3 S05 O00H Li01 -84.5(9) . . . . ? O3 S05 N00N S03 132.7(7) . . . . ? O3 S05 C015 F00Q 173.1(8) . . . . ? O3 S05 C015 F00R 52.9(8) . . . . ? O3 S05 C015 F00S -68.4(8) . . . . ? O7 S06 N00I S02 -2.7(10) . . . . ? O7 S06 C4 F1 -55.3(12) . . . . ? O7 S06 C4 F3 153.9(19) . . . . ? O7 S06 C4 F2 48.5(11) . . . . ? _shelx_res_file ; TITL litfsa_eips_1_1.5_a.res in P2(1)/c litfsa_eips_1_1.5.res created by SHELXL-2018/3 at 11:59:37 on 17-Jun-2022 REM Old TITL litfsa_eips_1_1.5_a.res in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.209, Rweak 0.006, Alpha 0.046 REM 0.467 for 468 systematic absences, Orientation as input REM Formula found by SHELXT: C22 Cl6 N O19 CELL 0.71073 18.985 8.7718 21.8241 90 111.777 90 ZERR 4 0.0009 0.0004 0.0012 0 0.006 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H F Li N O S UNIT 56 96 48 8 8 48 24 L.S. 4 PLAN 7 TEMP -50.15 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.088900 2.482800 FVAR 0.20805 S01 7 0.941280 0.740386 0.228259 11.00000 0.02915 0.02893 = 0.04870 0.00098 0.01995 -0.00094 S02 7 0.768847 0.499407 0.339026 11.00000 0.03376 0.03879 = 0.03935 -0.00034 0.01367 0.00102 S03 7 0.733019 0.351253 0.160862 11.00000 0.03126 0.04262 = 0.04271 0.00152 0.01536 -0.00207 S04 7 0.550224 0.117032 0.256127 11.00000 0.03817 0.02996 = 0.07284 0.00247 0.03472 0.00021 S05 7 0.663794 0.636502 0.131883 11.00000 0.05063 0.05185 = 0.06286 0.01563 0.03309 0.01142 S06 7 0.842277 0.220116 0.372528 11.00000 0.04984 0.05489 = 0.06519 0.01515 0.03296 0.02028 O007 6 1.018265 0.769119 0.234150 11.00000 0.03002 0.04343 = 0.06633 0.00062 0.02325 -0.00425 O008 6 0.477807 0.089185 0.260793 11.00000 0.03408 0.04346 = 0.07048 0.00495 0.02840 -0.00310 O009 6 0.926663 0.584964 0.241492 11.00000 0.05206 0.03282 = 0.06745 0.00444 0.03374 -0.00444 O00A 6 0.690046 0.535647 0.309174 11.00000 0.03869 0.05108 = 0.05385 -0.00466 0.00766 0.00917 O00B 6 0.811657 0.311750 0.190106 11.00000 0.03438 0.05048 = 0.05960 -0.00743 0.00956 0.00374 O00C 6 0.685441 0.315720 0.196619 11.00000 0.05330 0.05242 = 0.06148 0.00898 0.03390 -0.00222 O00D 6 0.816237 0.535973 0.303106 11.00000 0.05755 0.05270 = 0.05882 0.00550 0.03208 -0.00538 O00E 6 0.562052 0.272070 0.241006 11.00000 0.06711 0.03267 = 0.10836 0.00267 0.05801 -0.00724 F00F 3 0.737029 0.252659 0.049528 11.00000 0.10152 0.11662 = 0.06047 -0.01937 0.04149 -0.00560 F00G 3 0.763152 0.599678 0.449042 11.00000 0.10169 0.13018 = 0.07119 -0.04044 0.04661 -0.01220 O00H 6 0.603706 0.581431 0.150066 11.00000 0.05210 0.08020 = 0.07292 0.02805 0.04090 0.02432 N00I 5 0.777541 0.336070 0.368437 11.00000 0.04055 0.04560 = 0.06589 0.01453 0.03272 0.01138 F00J 3 0.708937 0.084445 0.107017 11.00000 0.12176 0.05350 = 0.09361 -0.01789 0.02580 -0.01403 F00K 3 0.626446 0.252516 0.054134 11.00000 0.05844 0.11591 = 0.07788 -0.02040 -0.00443 -0.01460 PART 1 O00L 6 0.904271 0.288714 0.352782 10.50000 0.02791 0.09528 = 0.05426 0.01902 0.02548 0.01125 PART 0 F00M 3 0.873862 0.603196 0.445667 11.00000 0.06215 0.12743 = 0.07615 -0.02867 -0.00377 -0.01516 N00N 5 0.725398 0.516021 0.132579 11.00000 0.04108 0.04727 = 0.06711 0.01289 0.03409 0.00502 F00O 3 0.792870 0.767747 0.391555 11.00000 0.12714 0.05070 = 0.12221 -0.02900 0.03311 -0.00856 PART 1 O00P 6 0.698606 0.780522 0.164577 10.50000 0.08955 0.04581 = 0.06699 -0.00035 0.04178 0.01654 PART 0 F00Q 3 0.588178 0.559215 0.010238 11.00000 0.12839 0.14037 = 0.06555 0.01096 0.00936 0.02927 F00R 3 0.670688 0.733030 0.022517 11.00000 0.15970 0.15093 = 0.11926 0.06938 0.09943 0.03793 F00S 3 0.566156 0.782564 0.034766 11.00000 0.15932 0.16954 = 0.10152 0.06812 0.06108 0.11327 C00T 1 0.877829 0.788408 0.146925 11.00000 0.03848 0.05033 = 0.04993 0.00326 0.01019 0.00138 AFIX 13 H00T 2 0.825324 0.785368 0.146018 11.00000 -1.20000 AFIX 0 C00U 1 0.918602 0.861572 0.282978 11.00000 0.05433 0.04466 = 0.06154 -0.00340 0.03262 0.00665 AFIX 23 H00A 2 0.926444 0.968061 0.273495 11.00000 -1.20000 H00B 2 0.865106 0.848650 0.276749 11.00000 -1.20000 AFIX 0 PART 1 O00V 6 0.812533 0.079012 0.340375 10.50000 0.10839 0.05176 = 0.08397 0.00551 0.05550 0.02089 PART 0 C00X 1 0.801419 0.624709 0.411052 11.00000 0.06083 0.06659 = 0.05801 -0.01852 0.01706 -0.00240 C00Y 1 0.699564 0.227925 0.088411 11.00000 0.05650 0.06508 = 0.05150 -0.00914 0.01287 -0.00854 C010 1 0.885258 0.669250 0.099504 11.00000 0.08012 0.06607 = 0.05334 -0.00695 0.02342 -0.00655 AFIX 137 H01A 2 0.935942 0.673197 0.098640 11.00000 -1.50000 H01B 2 0.848329 0.689251 0.055635 11.00000 -1.50000 H01C 2 0.876265 0.568954 0.113852 11.00000 -1.50000 AFIX 0 C011 1 0.967982 0.824181 0.353373 11.00000 0.08256 0.06944 = 0.05618 -0.00965 0.03123 -0.00064 AFIX 137 H01D 2 1.020901 0.836137 0.359278 11.00000 -1.50000 H01E 2 0.958843 0.719769 0.363064 11.00000 -1.50000 H01F 2 0.955936 0.892607 0.383017 11.00000 -1.50000 AFIX 0 C012 1 0.623534 0.068020 0.332759 11.00000 0.03725 0.06477 = 0.10739 -0.00148 0.01329 0.00283 AFIX 13 H012 2 0.673003 0.083564 0.328188 11.00000 -1.20000 AFIX 0 C013 1 0.894089 0.949662 0.129249 11.00000 0.08998 0.05390 = 0.06378 0.01802 0.01124 0.00308 AFIX 137 H01G 2 0.891615 1.020467 0.162532 11.00000 -1.50000 H01H 2 0.856663 0.977831 0.086622 11.00000 -1.50000 H01I 2 0.944316 0.953089 0.127367 11.00000 -1.50000 AFIX 0 C014 1 0.560348 -0.002031 0.194946 11.00000 0.10614 0.04919 = 0.11153 -0.01484 0.07984 -0.00080 AFIX 23 H01J 2 0.612282 0.005002 0.195952 11.00000 -1.20000 H01K 2 0.550758 -0.108153 0.203559 11.00000 -1.20000 AFIX 0 C015 1 0.620107 0.680847 0.045048 11.00000 0.10602 0.09921 = 0.07347 0.03523 0.05119 0.04274 C017 1 0.618998 0.175879 0.384714 11.00000 0.08554 0.10369 = 0.07970 -0.00886 0.01958 -0.01601 AFIX 137 H01L 2 0.623702 0.279922 0.371663 11.00000 -1.50000 H01M 2 0.659773 0.153972 0.426386 11.00000 -1.50000 H01N 2 0.570594 0.163328 0.389612 11.00000 -1.50000 AFIX 0 C019 1 0.505580 0.045276 0.128692 11.00000 0.18628 0.09247 = 0.08545 -0.01989 0.07449 -0.00743 AFIX 137 H01O 2 0.514473 -0.014234 0.094796 11.00000 -1.50000 H01P 2 0.512507 0.152632 0.121859 11.00000 -1.50000 H01Q 2 0.454173 0.028168 0.126370 11.00000 -1.50000 AFIX 0 C01A 1 0.618014 -0.096185 0.349432 11.00000 0.09828 0.08150 = 0.12885 0.02312 -0.01730 0.02092 AFIX 137 H01R 2 0.569823 -0.113924 0.354106 11.00000 -1.50000 H01S 2 0.659107 -0.120741 0.390552 11.00000 -1.50000 H01T 2 0.621538 -0.160161 0.314428 11.00000 -1.50000 AFIX 0 LI01 4 0.603801 0.463351 0.229585 11.00000 0.03250 0.03485 = 0.05029 0.00369 0.01707 -0.00179 LI1 4 0.896603 0.393258 0.268225 11.00000 0.03404 0.03801 = 0.05078 0.00349 0.01684 0.00059 F1 3 0.943394 0.094547 0.472862 11.00000 0.20569 0.23741 = 0.08678 0.06337 0.05518 0.18314 PART 2 F3 3 0.861746 0.206793 0.499960 10.50000 0.21980 0.33240 = 0.07980 0.07407 0.08795 0.16306 PART 0 C4 1 0.889023 0.193339 0.460360 11.00000 0.17293 0.17914 = 0.06738 0.05649 0.06344 0.13618 PART 2 O1 6 0.811161 0.073673 0.362145 10.50000 0.07759 0.04115 = 0.28664 0.02770 0.08298 0.01366 O3 6 0.698736 0.770918 0.154004 10.50000 0.10010 0.04649 = 0.19237 -0.00723 0.06595 -0.01238 PART 1 F4 3 0.903932 0.299668 0.491771 10.50000 0.12026 0.11914 = 0.04602 0.00576 0.00069 0.04260 PART 2 O7 6 0.891150 0.257330 0.347975 10.50000 0.05948 0.07351 = 0.09940 0.03150 0.05167 0.03107 F2 3 0.941559 0.345769 0.484192 10.50000 0.12793 0.17014 = 0.17857 -0.04086 -0.07069 0.04005 PART 1 F5 3 0.826220 0.111884 0.473306 10.50000 0.17497 0.12809 = 0.08592 0.05990 0.09313 0.05799 HKLF 4 REM litfsa_eips_1_1.5_a.res in P2(1)/c REM wR2 = 0.1534, GooF = S = 0.932, Restrained GooF = 0.932 for all data REM R1 = 0.0467 for 6673 Fo > 4sig(Fo) and 0.0711 for all 9251 data REM 484 parameters refined using 0 restraints END WGHT 0.0663 2.2595 REM Highest difference peak 0.659, deepest hole -0.443, 1-sigma level 0.059 Q1 1 0.5318 0.0781 0.2204 11.00000 0.05 0.66 Q2 1 0.8606 0.2158 0.4131 11.00000 0.05 0.54 Q3 1 0.6564 0.6167 0.0967 11.00000 0.05 0.40 Q4 1 0.7235 0.2873 0.1314 11.00000 0.05 0.40 Q5 1 0.9594 0.4192 0.4405 11.00000 0.05 0.40 Q6 1 0.6099 -0.0088 0.2960 11.00000 0.05 0.38 Q7 1 0.5612 0.4714 0.0239 11.00000 0.05 0.36 ; _shelx_res_checksum 19422 _shelx_hkl_file ; 0 0 3 -0.71 0.31 0 0 3 -0.46 0.23 0 0 -3 -0.87 0.21 0 0 -3 -0.99 0.30 0 0 -3 -1.57 0.35 0 0 4 342.33 8.56 0 0 -4 338.71 8.54 0 0 -4 346.09 8.55 0 0 -4 338.75 8.56 0 0 4 336.82 8.55 0 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1.10 26 1 -10 4.85 1.02 -26 2 15 13.44 1.22 26 -2 -15 12.48 1.52 26 -2 -14 0.13 1.29 0 0 0 0.00 0.00 TITL LiTFSA_EiPS_1_1 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.71073 18.985039 8.771785 21.824099 90.0000 111.7769 90.0000 ZERR 15.00 0.000910 0.000373 0.001205 0.0000 0.0060 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O UNIT 165.00 150.00 15.00 15.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 88059 _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 1.047 _oxdiff_exptl_absorpt_empirical_full_min 0.945