data_56-LiC61Ph2_TFSI_C6H5Cl # start Validation Reply Form _vrf_PLAT029_56-LiC61Ph2_TFSI_C6H5Cl ; PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.907 Note RESPONSE: Weak reflections are missing due to the small size of the crystal. ; _vrf_PLAT088_56-LiC61Ph2_TFSI_C6H5Cl ; PROBLEM: Poor Data / Parameter Ratio .................... 4.78 Note RESPONSE: Reflections with Fo > 3sig(Fo) were used in the refinement. ; # end Validation Reply Form _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C79.63 H13.86 Cl0.77 F6 Li N O4 S2' _chemical_formula_weight 1260.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' -0.0011 0.0005 'S. Sasaki (1989) KEK Report 88-14.' 'F' 'F' -0.0003 0.0031 'S. Sasaki (1989) KEK Report 88-14.' 'S' 'S' 0.0296 0.0401 'S. Sasaki (1989) KEK Report 88-14.' 'Cl' 'Cl' 0.0374 0.0521 'S. Sasaki (1989) KEK Report 88-14.' 'O' 'O' -0.0014 0.0018 'S. Sasaki (1989) KEK Report 88-14.' 'Li' 'Li' -0.0009 0.0000 'S. Sasaki (1989) KEK Report 88-14.' 'N' 'N' -0.0016 0.0010 'S. Sasaki (1989) KEK Report 88-14.' 'H' 'H' 0.0000 0.0000 'S. Sasaki (1989) KEK Report 88-14.' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.3770(10) _cell_length_b 14.5170(10) _cell_length_c 18.313(2) _cell_angle_alpha 85.740(10) _cell_angle_beta 72.950(10) _cell_angle_gamma 68.680(10) _cell_volume 2455.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100 _cell_measurement_reflns_used 1151 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 14.96 _exptl_crystal_description 'thin plate' _exptl_crystal_colour 'black' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.705 _exptl_crystal_F_000 1265.4 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_absorpt_coefficient_mu 0.072 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 0.41289 _diffrn_radiation_type synchrotron _diffrn_source 'SPring-8 BL02B1 bending magnet' _diffrn_measurement_device_type 'Large cylindrical imaging plate camera' _diffrn_measurement_method 'Oscilation method' _diffrn_detector_area_resol_mean 10 _diffrn_reflns_number 14255 _diffrn_reflns_av_unetI/netI 0.3184 _diffrn_reflns_av_R_equivalents 0.0316 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.125 _diffrn_reflns_theta_max 14.950 _diffrn_reflns_theta_full 14.343 _diffrn_measured_fraction_theta_max 0.897 _diffrn_measured_fraction_theta_full 0.907 _diffrn_reflns_Laue_measured_fraction_max 0.897 _diffrn_reflns_Laue_measured_fraction_full 0.907 _diffrn_reflns_point_group_measured_fraction_max 0.897 _diffrn_reflns_point_group_measured_fraction_full 0.907 _reflns_number_total 5287 _reflns_number_gt 5178 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Data were apparently pre-merged, so _diffrn_reflns_number etc. will have to be added later. 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. ; _computing_data_collection 'RAPID-AUTO (Rigaku Corporation)' _computing_cell_refinement 'RAPID-AUTO (Rigaku Corporation)' _computing_data_reduction 'RAPID-AUTO (Rigaku Corporation)' _computing_structure_solution 'SIR2004' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1300P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 5287 _refine_ls_number_parameters 1107 _refine_ls_number_restraints 2743 _refine_ls_R_factor_all 0.0660 _refine_ls_R_factor_gt 0.0653 _refine_ls_wR_factor_ref 0.1833 _refine_ls_wR_factor_gt 0.1823 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 0.885 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 N1 N 0.2424(5) 0.1719(4) 0.7278(3) 0.0437(12) Uani 1 1 d . . . . . S1 S 0.33927(17) 0.19793(10) 0.65223(9) 0.0417(4) Uani 1 1 d . . . . . S2 S 0.29012(14) 0.11278(10) 0.79686(9) 0.0366(4) Uani 1 1 d . . . . . O1 O 0.2525(6) 0.2776(3) 0.6174(3) 0.0620(13) Uani 1 1 d . . . . . O2 O 0.4746(5) 0.1987(4) 0.6553(3) 0.0686(15) Uani 1 1 d . . . . . O3 O 0.4411(4) 0.0735(3) 0.7901(2) 0.0415(10) Uani 1 1 d . . . . . O4 O 0.2079(4) 0.0505(3) 0.8248(3) 0.0523(11) Uani 1 1 d . . . . . C1 C 0.3877(6) 0.0915(4) 0.5898(3) 0.0347(13) Uani 1 1 d . . . . . C2 C 0.2157(8) 0.2130(6) 0.8698(4) 0.0618(19) Uani 1 1 d . . . . . F1 F 0.4509(4) 0.0072(2) 0.6201(2) 0.0475(9) Uani 1 1 d . . . . . F2 F 0.2701(4) 0.0853(2) 0.5775(2) 0.0486(9) Uani 1 1 d . . . . . F3 F 0.4744(4) 0.1009(3) 0.5224(2) 0.0564(10) Uani 1 1 d . . . . . F4 F 0.0733(5) 0.2553(4) 0.8835(3) 0.1033(18) Uani 1 1 d . . . . . F5 F 0.2743(6) 0.2813(3) 0.8468(3) 0.0952(16) Uani 1 1 d . . . . . F6 F 0.2439(5) 0.1775(4) 0.9341(2) 0.0792(13) Uani 1 1 d . . . . . C301 C 0.4104(7) 0.5478(5) 0.9334(4) 0.0635(18) Uiso 0.340(6) 1 d G U P A 1 C302 C 0.4784(11) 0.4511(5) 0.9025(7) 0.0635(18) Uiso 0.340(6) 1 d G U P A 1 C303 C 0.4063(14) 0.3841(6) 0.9218(9) 0.0635(18) Uiso 0.340(6) 1 d G U P A 1 C304 C 0.2669(14) 0.4136(8) 0.9720(8) 0.0635(18) Uiso 0.340(6) 1 d G U P A 1 C305 C 0.1993(11) 0.5103(9) 1.0029(8) 0.0635(18) Uiso 0.340(6) 1 d G U P A 1 C306 C 0.2709(9) 0.5775(7) 0.9836(7) 0.0635(18) Uiso 0.340(6) 1 d G U P A 1 Cl1 Cl 0.4991(7) 0.6306(5) 0.9095(4) 0.087(3) Uani 0.340(6) 1 d G . P A 1 H301 H 0.5884 0.4269 0.8628 0.0635(18) Uiso 0.340(6) 1 d G U P A 1 H302 H 0.4598 0.3078 0.8975 0.0635(18) Uiso 0.340(6) 1 d G U P A 1 H303 H 0.2102 0.3606 0.9873 0.0635(18) Uiso 0.340(6) 1 d G U P A 1 H304 H 0.0891 0.5336 1.0425 0.0635(18) Uiso 0.340(6) 1 d G U P A 1 H305 H 0.2162 0.6536 1.0084 0.0635(18) Uiso 0.340(6) 1 d G U P A 1 Li1 Li 0.9674(10) 0.8417(7) 0.7198(6) 0.046(3) Uani 1 1 d . . . B 1 C11 C 0.8030(5) 1.1535(3) 0.7671(3) 0.0299(12) Uani 1 1 d . . . B 1 C12 C 0.6768(5) 1.2056(4) 0.7479(3) 0.0353(13) Uani 1 1 d . . . B 1 H12 H 0.6058 1.1781 0.7558 0.042 Uiso 1 1 calc R U . B 1 C13 C 0.6551(6) 1.2988(4) 0.7169(4) 0.0437(15) Uani 1 1 d . . . B 1 H13 H 0.5706 1.3331 0.7036 0.052 Uiso 1 1 calc R U . B 1 C14 C 0.7611(7) 1.3402(4) 0.7060(4) 0.0470(16) Uani 1 1 d . . . B 1 H14 H 0.7467 1.4027 0.6860 0.056 Uiso 1 1 calc R U . B 1 C15 C 0.8866(7) 1.2887(4) 0.7246(4) 0.0476(16) Uani 1 1 d . . . B 1 H15 H 0.9576 1.3162 0.7163 0.057 Uiso 1 1 calc R U . B 1 C16 C 0.9086(6) 1.1956(4) 0.7558(4) 0.0419(14) Uani 1 1 d . . . B 1 H16 H 0.9931 1.1616 0.7691 0.050 Uiso 1 1 calc R U . B 1 C17 C 0.7598(5) 1.0725(3) 0.8933(3) 0.0297(11) Uani 1 1 d . . . B 1 C18 C 0.8471(6) 1.0788(4) 0.9363(3) 0.0371(13) Uani 1 1 d . . . B 1 H18 H 0.9432 1.0705 0.9122 0.045 Uiso 1 1 calc R U . B 1 C19 C 0.7920(7) 1.0973(5) 1.0146(4) 0.0507(16) Uani 1 1 d . . . B 1 H19 H 0.8507 1.1013 1.0432 0.061 Uiso 1 1 calc R U . B 1 C20 C 0.6493(7) 1.1097(5) 1.0498(4) 0.0564(18) Uani 1 1 d . . . B 1 H20 H 0.6123 1.1207 1.1025 0.068 Uiso 1 1 calc R U . B 1 C21 C 0.5606(6) 1.1058(4) 1.0072(3) 0.0468(15) Uani 1 1 d . . . B 1 H21 H 0.4639 1.1160 1.0312 0.056 Uiso 1 1 calc R U . B 1 C22 C 0.6155(5) 1.0868(4) 0.9295(3) 0.0361(13) Uani 1 1 d . . . B 1 H22 H 0.5561 1.0835 0.9011 0.043 Uiso 1 1 calc R U . B 1 C23 C 0.8221(5) 1.0545(3) 0.8063(3) 0.0257(11) Uani 1 1 d . . . B 1 C110 C 0.9726(5) 0.9781(3) 0.7830(2) 0.0274(11) Uani 1 1 d D U . B 1 C114 C 0.7684(5) 0.9882(3) 0.7730(2) 0.0254(10) Uani 1 1 d D U . B 1 C109 C 0.9944(11) 0.8854(8) 0.8311(8) 0.026(2) Uani 0.524(2) 1 d D U P B 1 C112 C 1.0719(12) 0.9627(11) 0.7128(6) 0.026(2) Uani 0.524(2) 1 d D U P B 1 C115 C 0.7800(14) 0.9790(13) 0.6979(6) 0.026(2) Uani 0.524(2) 1 d D U P B 1 C121 C 0.7560(15) 0.8991(9) 0.8206(9) 0.025(2) Uani 0.524(2) 1 d D U P B 1 C101 C 1.2170(11) 0.8892(8) 0.6985(7) 0.030(2) Uani 0.524(2) 1 d D U P B 1 C111 C 1.1350(10) 0.8148(8) 0.8210(7) 0.0313(19) Uani 0.524(2) 1 d D U P B 1 C113 C 1.0367(9) 0.9742(6) 0.6397(5) 0.0276(18) Uani 0.524(2) 1 d D U P B 1 C116 C 0.9017(10) 0.9822(7) 0.6325(5) 0.028(2) Uani 0.524(2) 1 d D U P B 1 C120 C 0.8734(10) 0.8480(7) 0.8565(6) 0.029(2) Uani 0.524(2) 1 d D U P B 1 C124 C 0.6907(14) 0.8426(9) 0.7952(7) 0.030(2) Uani 0.524(2) 1 d D U P B 1 C150 C 0.7152(13) 0.9194(9) 0.6723(7) 0.030(2) Uani 0.524(2) 1 d D U P B 1 C106 C 1.1690(9) 0.9111(6) 0.5814(4) 0.033(2) Uani 0.524(2) 1 d D U P B 1 C118 C 0.9017(7) 0.7474(6) 0.8714(6) 0.0339(18) Uani 0.524(2) 1 d D U P B 1 C155 C 0.9019(8) 0.9286(6) 0.5656(5) 0.0280(18) Uani 0.524(2) 1 d D U P B 1 C102 C 1.2801(3) 0.86284(18) 0.61898(17) 0.0329(18) Uani 0.524(2) 1 d DG U P B 1 C103 C 1.2462(3) 0.8208(2) 0.75441(16) 0.0315(19) Uani 0.524(2) 1 d G U P B 1 C104 C 1.3758(2) 0.7671(2) 0.59633(16) 0.037(2) Uani 0.524(2) 1 d G U P B 1 C105 C 1.3689(2) 0.7171(2) 0.53250(14) 0.038(2) Uani 0.524(2) 1 d G U P B 1 C107 C 1.1667(3) 0.86512(18) 0.51777(15) 0.038(2) Uani 0.524(2) 1 d DG U P B 1 C108 C 1.2667(3) 0.76504(19) 0.49405(12) 0.0360(19) Uani 0.524(2) 1 d G U P B 1 C117 C 1.0486(3) 0.6766(2) 0.86504(11) 0.0340(19) Uani 0.524(2) 1 d DG U P B 1 C119 C 1.1617(3) 0.7116(2) 0.83888(12) 0.0346(19) Uani 0.524(2) 1 d G U P B 1 C122 C 0.8235(3) 0.6901(2) 0.85223(11) 0.035(2) Uani 0.524(2) 1 d DG U P B 1 C123 C 0.7213(2) 0.7381(2) 0.81378(14) 0.035(2) Uani 0.524(2) 1 d G U P B 1 C125 C 1.3074(2) 0.56230(18) 0.75559(14) 0.0374(19) Uani 0.524(2) 1 d G U P B 1 C126 C 1.1892(3) 0.52576(17) 0.78295(13) 0.0370(18) Uani 0.524(2) 1 d G U P B 1 C127 C 1.2940(3) 0.6532(2) 0.78293(14) 0.039(2) Uani 0.524(2) 1 d G U P B 1 C128 C 1.0626(3) 0.5817(2) 0.83645(12) 0.0386(19) Uani 0.524(2) 1 d G U P B 1 C129 C 0.9235(3) 0.5901(2) 0.82851(12) 0.0366(19) Uani 0.524(2) 1 d G U P B 1 C130 C 1.1824(3) 0.47578(13) 0.71906(15) 0.035(2) Uani 0.524(2) 1 d G U P B 1 C131 C 1.0493(3) 0.48377(14) 0.71151(15) 0.033(2) Uani 0.524(2) 1 d G U P B 1 C132 C 0.9170(3) 0.54216(17) 0.76746(14) 0.0378(18) Uani 0.524(2) 1 d G U P B 1 C133 C 1.4095(2) 0.6944(2) 0.65344(16) 0.0361(17) Uani 0.524(2) 1 d G U P B 1 C134 C 1.42354(18) 0.59948(18) 0.62485(15) 0.035(2) Uani 0.524(2) 1 d G U P B 1 C135 C 1.3462(3) 0.7207(2) 0.73069(16) 0.0366(18) Uani 0.524(2) 1 d G U P B 1 C136 C 1.3736(2) 0.53485(16) 0.67482(15) 0.037(2) Uani 0.524(2) 1 d G U P B 1 C137 C 1.2964(2) 0.48137(13) 0.65225(15) 0.0333(19) Uani 0.524(2) 1 d G U P B 1 C138 C 1.39847(19) 0.61346(18) 0.55010(14) 0.036(2) Uani 0.524(2) 1 d G U P B 1 C139 C 1.3245(2) 0.56234(17) 0.52854(12) 0.0309(19) Uani 0.524(2) 1 d G U P B 1 C140 C 1.2724(2) 0.49480(14) 0.58072(14) 0.033(2) Uani 0.524(2) 1 d G U P B 1 C141 C 0.8765(2) 0.56480(17) 0.64652(15) 0.0333(19) Uani 0.524(2) 1 d G U P B 1 C142 C 1.0242(3) 0.49777(14) 0.63677(15) 0.0337(19) Uani 0.524(2) 1 d G U P B 1 C143 C 1.1333(3) 0.50319(14) 0.57284(14) 0.0301(19) Uani 0.524(2) 1 d G U P B 1 C144 C 0.8441(2) 0.63437(18) 0.59192(15) 0.0330(18) Uani 0.524(2) 1 d G U P B 1 C145 C 0.68073(18) 0.7607(2) 0.69289(16) 0.0348(18) Uani 0.524(2) 1 d G U P B 1 C146 C 0.71448(19) 0.6880(2) 0.74995(15) 0.034(2) Uani 0.524(2) 1 d G U P B 1 C147 C 0.8102(2) 0.59224(18) 0.72729(15) 0.0353(18) Uani 0.524(2) 1 d G U P B 1 C148 C 0.7441(2) 0.73443(19) 0.61559(16) 0.0360(17) Uani 0.524(2) 1 d G U P B 1 C149 C 0.7828(2) 0.89287(17) 0.59075(17) 0.0306(19) Uani 0.524(2) 1 d DG U P B 1 C151 C 0.66666(19) 0.85569(18) 0.72149(17) 0.0315(19) Uani 0.524(2) 1 d G U P B 1 C152 C 0.7963(2) 0.80198(19) 0.56340(15) 0.034(2) Uani 0.524(2) 1 d G U P B 1 C153 C 1.0417(3) 0.77860(19) 0.48130(12) 0.037(2) Uani 0.524(2) 1 d G U P B 1 C154 C 1.0276(3) 0.87352(17) 0.50988(14) 0.0338(19) Uani 0.524(2) 1 d DG U P B 1 C156 C 0.9286(3) 0.74361(19) 0.50745(13) 0.0341(19) Uani 0.524(2) 1 d G U P B 1 C157 C 1.0995(3) 0.57582(17) 0.51573(12) 0.0293(18) Uani 0.524(2) 1 d G U P B 1 C158 C 1.2178(2) 0.61243(18) 0.48837(11) 0.0322(19) Uani 0.524(2) 1 d G U P B 1 C159 C 1.1894(3) 0.7116(2) 0.47155(10) 0.0389(19) Uani 0.524(2) 1 d G U P B 1 C160 C 0.9581(3) 0.64003(19) 0.52507(13) 0.0345(18) Uani 0.524(2) 1 d G U P B 1 C209 C 0.8066(15) 0.9869(14) 0.6862(6) 0.026(2) Uani 0.476(2) 1 d D U P B 2 C212 C 0.7336(17) 0.9121(11) 0.8091(10) 0.029(3) Uani 0.476(2) 1 d D U P B 2 C215 C 1.0259(12) 0.9000(9) 0.8242(9) 0.026(2) Uani 0.476(2) 1 d D U P B 2 C221 C 1.0471(13) 0.9759(12) 0.6972(6) 0.025(2) Uani 0.476(2) 1 d D U P B 2 C201 C 0.6706(14) 0.8599(10) 0.7739(8) 0.028(2) Uani 0.476(2) 1 d D U P B 2 C211 C 0.7457(14) 0.9346(10) 0.6540(8) 0.029(2) Uani 0.476(2) 1 d D U P B 2 C213 C 0.8095(11) 0.8459(7) 0.8601(7) 0.028(2) Uani 0.476(2) 1 d D U P B 2 C216 C 0.9444(11) 0.8393(7) 0.8664(7) 0.030(2) Uani 0.476(2) 1 d D U P B 2 C220 C 0.9543(10) 0.9855(8) 0.6470(6) 0.025(2) Uani 0.476(2) 1 d D U P B 2 C224 C 1.1930(12) 0.9143(9) 0.6736(8) 0.031(2) Uani 0.476(2) 1 d D U P B 2 C250 C 1.1758(11) 0.8359(8) 0.7967(7) 0.029(2) Uani 0.476(2) 1 d D U P B 2 C206 C 0.7834(9) 0.7509(6) 0.8580(6) 0.0331(19) Uani 0.476(2) 1 d D U P B 2 C218 C 1.0226(7) 0.9378(7) 0.5754(5) 0.0323(18) Uani 0.476(2) 1 d D U P B 2 C255 C 1.0510(9) 0.7382(6) 0.8705(6) 0.036(2) Uani 0.476(2) 1 d D U P B 2 C202 C 0.6949(2) 0.7624(2) 0.80704(16) 0.032(2) Uani 0.476(2) 1 d DG U P B 2 C203 C 0.6757(2) 0.8739(2) 0.6994(2) 0.032(2) Uani 0.476(2) 1 d G U P B 2 C204 C 0.7173(2) 0.6830(2) 0.76089(17) 0.041(2) Uani 0.476(2) 1 d G U P B 2 C205 C 0.8254(3) 0.5872(2) 0.76587(16) 0.038(2) Uani 0.476(2) 1 d G U P B 2 C207 C 0.8830(3) 0.6578(2) 0.86498(13) 0.038(2) Uani 0.476(2) 1 d DG U P B 2 C208 C 0.9065(3) 0.5748(2) 0.81674(15) 0.038(2) Uani 0.476(2) 1 d G U P B 2 C217 C 0.9532(3) 0.89344(19) 0.53591(17) 0.033(2) Uani 0.476(2) 1 d DG U P B 2 C219 C 0.8186(3) 0.89101(19) 0.57691(19) 0.033(2) Uani 0.476(2) 1 d G U P B 2 C222 C 1.1787(3) 0.88304(19) 0.54626(18) 0.038(2) Uani 0.476(2) 1 d DG U P B 2 C223 C 1.2597(3) 0.8707(2) 0.59712(19) 0.035(2) Uani 0.476(2) 1 d G U P B 2 C225 C 0.8922(3) 0.7182(2) 0.53313(15) 0.037(2) Uani 0.476(2) 1 d G U P B 2 C226 C 1.0330(3) 0.7208(2) 0.49025(13) 0.037(2) Uani 0.476(2) 1 d G U P B 2 C227 C 0.7875(3) 0.8015(2) 0.57546(18) 0.038(2) Uani 0.476(2) 1 d G U P B 2 C228 C 1.0627(3) 0.8064(2) 0.49164(14) 0.037(2) Uani 0.476(2) 1 d G U P B 2 C229 C 1.2021(3) 0.8000(2) 0.49801(14) 0.040(2) Uani 0.476(2) 1 d G U P B 2 C230 C 1.1411(3) 0.6248(2) 0.49523(12) 0.035(2) Uani 0.476(2) 1 d G U P B 2 C231 C 1.2743(3) 0.6187(2) 0.50135(12) 0.036(2) Uani 0.476(2) 1 d G U P B 2 C232 C 1.3055(3) 0.7082(2) 0.50273(13) 0.039(2) Uani 0.476(2) 1 d G U P B 2 C233 C 0.7195(2) 0.6975(2) 0.68125(18) 0.0364(18) Uani 0.476(2) 1 d G U P B 2 C234 C 0.8290(3) 0.6106(2) 0.63699(17) 0.036(2) Uani 0.476(2) 1 d G U P B 2 C235 C 0.6992(2) 0.7909(2) 0.65117(19) 0.037(2) Uani 0.476(2) 1 d G U P B 2 C236 C 0.9135(3) 0.6207(2) 0.56451(16) 0.0335(19) Uani 0.476(2) 1 d G U P B 2 C237 C 1.0672(3) 0.56298(19) 0.54115(14) 0.034(2) Uani 0.476(2) 1 d G U P B 2 C238 C 0.8945(3) 0.54234(19) 0.68928(17) 0.0351(19) Uani 0.476(2) 1 d G U P B 2 C239 C 1.0416(3) 0.48710(15) 0.66686(17) 0.034(2) Uani 0.476(2) 1 d G U P B 2 C240 C 1.1298(3) 0.49766(15) 0.59120(16) 0.032(2) Uani 0.476(2) 1 d G U P B 2 C241 C 1.4114(2) 0.5978(2) 0.58736(16) 0.036(2) Uani 0.476(2) 1 d G U P B 2 C242 C 1.3398(2) 0.55040(18) 0.55364(15) 0.036(2) Uani 0.476(2) 1 d G U P B 2 C243 C 1.2691(3) 0.49124(15) 0.59758(16) 0.031(2) Uani 0.476(2) 1 d G U P B 2 C244 C 1.4093(2) 0.5839(2) 0.66358(17) 0.037(2) Uani 0.476(2) 1 d G U P B 2 C245 C 1.3656(3) 0.7602(2) 0.68168(18) 0.0345(18) Uani 0.476(2) 1 d G U P B 2 C246 C 1.3678(3) 0.7748(2) 0.60205(18) 0.039(2) Uani 0.476(2) 1 d G U P B 2 C247 C 1.3902(2) 0.6953(2) 0.55591(16) 0.038(2) Uani 0.476(2) 1 d G U P B 2 C248 C 1.3860(2) 0.6669(2) 0.71176(17) 0.0375(19) Uani 0.476(2) 1 d G U P B 2 C249 C 1.1928(3) 0.7397(2) 0.82987(15) 0.0309(19) Uani 0.476(2) 1 d DG U P B 2 C251 C 1.2562(3) 0.8472(2) 0.72595(19) 0.030(2) Uani 0.476(2) 1 d G U P B 2 C252 C 1.2976(3) 0.6565(2) 0.78748(16) 0.037(2) Uani 0.476(2) 1 d G U P B 2 C253 C 1.1318(3) 0.5645(2) 0.82708(14) 0.035(2) Uani 0.476(2) 1 d G U P B 2 C254 C 1.0224(3) 0.6514(2) 0.87136(12) 0.037(2) Uani 0.476(2) 1 d DG U P B 2 C256 C 1.2664(3) 0.5669(2) 0.78608(15) 0.038(2) Uani 0.476(2) 1 d G U P B 2 C257 C 1.2669(3) 0.47678(15) 0.67722(17) 0.032(2) Uani 0.476(2) 1 d G U P B 2 C258 C 1.1262(3) 0.47421(15) 0.72004(17) 0.033(2) Uani 0.476(2) 1 d G U P B 2 C259 C 1.0601(3) 0.51710(19) 0.79336(15) 0.0371(19) Uani 0.476(2) 1 d G U P B 2 C260 C 1.3354(2) 0.52208(18) 0.70949(17) 0.036(2) Uani 0.476(2) 1 d G U P B 2 C401 C 0.2854(7) 0.5203(6) 0.9662(4) 0.0635(18) Uiso 0.278(6) 1 d G U P C 3 C402 C 0.3405(10) 0.5963(8) 0.9576(9) 0.0635(18) Uiso 0.278(6) 1 d G U P C 3 C403 C 0.4832(11) 0.5790(11) 0.9146(10) 0.0635(18) Uiso 0.278(6) 1 d G U P C 3 C404 C 0.5708(8) 0.4857(11) 0.8802(9) 0.0635(18) Uiso 0.278(6) 1 d G U P C 3 C405 C 0.5154(10) 0.4098(10) 0.8889(10) 0.0635(18) Uiso 0.278(6) 1 d G U P C 3 C406 C 0.3728(10) 0.4269(7) 0.9319(9) 0.0635(18) Uiso 0.278(6) 1 d G U P C 3 Cl2 Cl 0.1092(7) 0.5416(6) 1.0194(4) 0.081(3) Uani 0.278(6) 1 d G . P C 3 H401 H 0.2725 0.6703 0.9845 0.0635(18) Uiso 0.278(6) 1 d G U P C 3 H402 H 0.5269 0.6389 0.9077 0.0635(18) Uiso 0.278(6) 1 d G U P C 3 H403 H 0.6834 0.4721 0.8463 0.0635(18) Uiso 0.278(6) 1 d G U P C 3 H404 H 0.5845 0.3361 0.8618 0.0635(18) Uiso 0.278(6) 1 d G U P C 3 H405 H 0.3304 0.3663 0.9383 0.0635(18) Uiso 0.278(6) 1 d G U P C 3 C501 C 0.3107(14) 0.5143(10) 0.9580(8) 0.0635(18) Uiso 0.153(4) 1 d G U P D 4 C502 C 0.269(2) 0.6059(14) 0.9947(15) 0.0635(18) Uiso 0.153(4) 1 d G U P D 4 C503 C 0.363(3) 0.6581(18) 0.9783(19) 0.0635(18) Uiso 0.153(4) 1 d G U P D 4 C504 C 0.499(3) 0.619(2) 0.9251(19) 0.0635(18) Uiso 0.153(4) 1 d G U P D 4 C505 C 0.540(2) 0.527(2) 0.888(2) 0.0635(18) Uiso 0.153(4) 1 d G U P D 4 C506 C 0.4466(18) 0.4748(17) 0.9048(16) 0.0635(18) Uiso 0.153(4) 1 d G U P D 4 Cl3 Cl 0.1945(13) 0.4498(9) 0.9782(7) 0.0635(18) Uiso 0.153(4) 1 d G U P D 4 H501 H 0.1620 0.6378 1.0368 0.0635(18) Uiso 0.153(4) 1 d G U P D 4 H502 H 0.3303 0.7304 1.0072 0.0635(18) Uiso 0.153(4) 1 d G U P D 4 H503 H 0.5733 0.6600 0.9122 0.0635(18) Uiso 0.153(4) 1 d G U P D 4 H504 H 0.6477 0.4961 0.8465 0.0635(18) Uiso 0.153(4) 1 d G U P D 4 H505 H 0.4806 0.4026 0.8755 0.0635(18) Uiso 0.153(4) 1 d G U P D 4 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 N1 0.032(2) 0.049(3) 0.039(3) 0.000(2) -0.007(2) -0.004(2) S1 0.0511(9) 0.0313(7) 0.0455(9) -0.0033(6) -0.0135(7) -0.0172(7) S2 0.0235(6) 0.0399(8) 0.0419(8) -0.0079(6) -0.0072(6) -0.0062(6) O1 0.098(4) 0.023(2) 0.059(3) 0.005(2) -0.026(3) -0.012(2) O2 0.079(3) 0.103(4) 0.060(3) 0.013(3) -0.030(3) -0.067(3) O3 0.0270(19) 0.046(2) 0.047(2) -0.0048(19) -0.0089(17) -0.0079(18) O4 0.040(2) 0.068(3) 0.061(3) 0.011(2) -0.018(2) -0.031(2) C1 0.030(3) 0.026(3) 0.046(3) 0.001(2) -0.009(2) -0.008(2) C2 0.050(4) 0.066(5) 0.052(5) -0.022(4) -0.016(3) 0.004(4) F1 0.0449(19) 0.0301(17) 0.059(2) -0.0011(15) -0.0195(16) 0.0002(15) F2 0.052(2) 0.0419(19) 0.070(2) 0.0074(17) -0.0361(18) -0.0242(17) F3 0.058(2) 0.057(2) 0.043(2) -0.0065(17) 0.0028(17) -0.0198(19) F4 0.051(3) 0.124(4) 0.086(4) -0.053(3) -0.014(2) 0.031(3) F5 0.132(4) 0.052(3) 0.104(4) -0.025(3) -0.039(3) -0.026(3) F6 0.072(3) 0.102(3) 0.051(3) -0.025(2) -0.020(2) -0.010(3) Cl1 0.093(5) 0.129(6) 0.082(5) 0.061(4) -0.051(4) -0.079(5) Li1 0.033(5) 0.037(5) 0.068(7) -0.013(5) -0.015(5) -0.011(4) C11 0.030(3) 0.024(2) 0.034(3) -0.005(2) -0.006(2) -0.008(2) C12 0.028(3) 0.026(3) 0.050(4) -0.003(2) -0.013(2) -0.006(2) C13 0.040(3) 0.027(3) 0.066(4) 0.000(3) -0.025(3) -0.005(2) C14 0.055(4) 0.026(3) 0.067(4) 0.003(3) -0.025(3) -0.017(3) C15 0.046(3) 0.038(3) 0.070(4) 0.006(3) -0.021(3) -0.024(3) C16 0.040(3) 0.029(3) 0.068(4) 0.004(3) -0.024(3) -0.018(3) C17 0.028(3) 0.021(2) 0.037(3) -0.007(2) -0.009(2) -0.005(2) C18 0.031(3) 0.039(3) 0.039(3) -0.014(2) -0.011(2) -0.006(2) C19 0.044(3) 0.062(4) 0.041(4) -0.022(3) -0.015(3) -0.007(3) C20 0.055(4) 0.062(4) 0.038(4) -0.021(3) -0.006(3) -0.005(3) C21 0.034(3) 0.053(4) 0.041(4) -0.019(3) 0.001(3) -0.007(3) C22 0.026(3) 0.034(3) 0.042(3) -0.010(2) -0.004(2) -0.005(2) C23 0.021(2) 0.021(2) 0.033(3) -0.005(2) -0.008(2) -0.003(2) C110 0.021(2) 0.027(2) 0.034(3) -0.009(2) -0.0058(19) -0.0087(19) C114 0.015(2) 0.023(2) 0.036(3) -0.0063(19) -0.0047(18) -0.0046(18) C109 0.026(4) 0.027(4) 0.032(4) -0.011(3) -0.016(3) -0.008(3) C112 0.023(4) 0.021(4) 0.036(4) -0.003(3) -0.007(3) -0.012(3) C115 0.023(4) 0.018(4) 0.030(4) -0.001(3) -0.008(3) -0.001(3) C121 0.018(4) 0.025(4) 0.033(4) -0.009(3) -0.005(3) -0.008(3) C101 0.026(3) 0.025(3) 0.038(4) -0.003(3) -0.003(3) -0.014(3) C111 0.031(3) 0.028(3) 0.038(4) -0.005(3) -0.015(3) -0.009(3) C113 0.027(3) 0.019(3) 0.035(4) 0.001(3) -0.002(3) -0.011(3) C116 0.028(4) 0.018(3) 0.033(4) 0.001(3) -0.008(3) -0.005(3) C120 0.028(4) 0.025(3) 0.032(3) -0.006(3) -0.006(4) -0.008(3) C124 0.020(3) 0.029(3) 0.038(4) -0.008(3) -0.004(3) -0.007(3) C150 0.025(4) 0.023(3) 0.036(4) -0.003(3) -0.010(3) 0.000(3) C106 0.029(3) 0.025(3) 0.034(4) 0.002(3) 0.009(3) -0.010(3) C118 0.037(3) 0.027(3) 0.032(3) -0.002(3) -0.009(3) -0.005(3) C155 0.031(3) 0.022(3) 0.028(4) 0.005(3) -0.011(3) -0.004(3) C102 0.024(3) 0.027(3) 0.043(4) -0.003(3) 0.003(3) -0.013(3) C103 0.028(3) 0.028(3) 0.043(4) -0.005(3) -0.018(3) -0.006(3) C104 0.020(3) 0.032(3) 0.052(4) -0.011(3) 0.004(3) -0.011(3) C105 0.024(3) 0.032(3) 0.044(4) -0.007(3) 0.006(3) -0.008(3) C107 0.039(3) 0.027(3) 0.039(4) -0.001(3) -0.001(3) -0.010(3) C108 0.034(3) 0.027(3) 0.037(3) -0.006(3) 0.003(3) -0.008(3) C117 0.043(3) 0.023(3) 0.033(3) 0.002(3) -0.017(3) -0.004(3) C119 0.036(3) 0.030(3) 0.038(3) -0.002(3) -0.023(3) -0.002(3) C122 0.039(4) 0.019(3) 0.040(4) 0.005(3) 0.003(3) -0.014(3) C123 0.025(3) 0.029(3) 0.046(4) -0.005(3) 0.004(3) -0.014(3) C125 0.031(3) 0.029(3) 0.047(4) -0.001(3) -0.020(3) 0.003(3) C126 0.036(3) 0.022(3) 0.045(4) 0.003(3) -0.014(3) 0.000(3) C127 0.031(3) 0.033(3) 0.049(4) -0.004(3) -0.023(3) 0.002(3) C128 0.043(3) 0.024(3) 0.039(3) 0.004(3) -0.011(3) -0.002(3) C129 0.041(3) 0.022(3) 0.043(4) 0.005(3) -0.005(3) -0.013(3) C130 0.038(4) 0.016(3) 0.047(4) 0.000(3) -0.012(3) -0.003(3) C131 0.037(3) 0.014(3) 0.047(4) 0.001(3) -0.010(4) -0.008(3) C132 0.038(3) 0.020(3) 0.050(4) 0.002(3) -0.005(3) -0.012(3) C133 0.015(3) 0.037(3) 0.056(4) -0.011(3) -0.009(3) -0.008(3) C134 0.016(3) 0.032(3) 0.050(4) -0.011(4) -0.008(3) -0.002(3) C135 0.024(3) 0.035(3) 0.053(4) -0.010(3) -0.020(3) -0.003(3) C136 0.027(3) 0.027(3) 0.049(4) -0.006(3) -0.015(3) 0.005(3) C137 0.029(3) 0.018(3) 0.046(4) -0.004(3) -0.013(3) 0.001(3) C138 0.021(3) 0.031(3) 0.044(4) -0.011(3) 0.004(3) -0.004(3) C139 0.022(3) 0.023(3) 0.039(4) -0.008(3) -0.001(3) -0.002(3) C140 0.029(3) 0.019(3) 0.042(4) -0.008(3) -0.007(3) 0.001(3) C141 0.030(3) 0.023(3) 0.050(4) -0.010(3) -0.011(3) -0.012(3) C142 0.036(3) 0.017(3) 0.047(4) -0.007(3) -0.010(3) -0.009(3) C143 0.031(3) 0.017(3) 0.040(4) -0.005(3) -0.008(3) -0.007(3) C144 0.027(3) 0.032(3) 0.047(4) -0.013(3) -0.013(3) -0.013(3) C145 0.020(3) 0.031(3) 0.054(4) -0.012(3) -0.011(3) -0.007(3) C146 0.023(3) 0.029(3) 0.052(4) -0.010(3) -0.003(3) -0.015(3) C147 0.032(3) 0.024(3) 0.052(4) -0.008(3) -0.004(3) -0.018(3) C148 0.027(3) 0.034(3) 0.051(4) -0.011(3) -0.021(3) -0.006(3) C149 0.028(3) 0.025(3) 0.037(4) -0.003(3) -0.017(3) -0.001(3) C151 0.018(3) 0.030(3) 0.046(4) -0.010(3) -0.004(3) -0.009(3) C152 0.031(3) 0.032(3) 0.043(4) -0.005(3) -0.023(3) -0.005(3) C153 0.044(4) 0.029(4) 0.031(4) -0.002(3) -0.008(3) -0.006(3) C154 0.038(3) 0.024(3) 0.030(4) 0.004(3) -0.004(3) -0.005(3) C156 0.039(3) 0.030(3) 0.033(4) -0.004(3) -0.016(3) -0.006(3) C157 0.029(3) 0.022(3) 0.038(4) -0.009(3) -0.010(3) -0.008(3) C158 0.032(3) 0.025(3) 0.036(3) -0.009(3) -0.003(3) -0.008(3) C159 0.039(3) 0.030(3) 0.035(3) -0.005(3) -0.001(3) -0.005(3) C160 0.034(3) 0.030(3) 0.040(4) -0.012(3) -0.013(3) -0.007(3) C209 0.025(4) 0.018(4) 0.031(4) -0.002(4) -0.010(3) -0.002(3) C212 0.019(4) 0.027(4) 0.033(4) -0.008(3) 0.000(4) -0.003(3) C215 0.023(4) 0.027(4) 0.034(4) -0.012(3) -0.012(4) -0.008(3) C221 0.023(4) 0.019(4) 0.035(4) -0.001(4) -0.004(4) -0.011(3) C201 0.015(3) 0.027(4) 0.038(4) -0.006(3) -0.001(3) -0.009(3) C211 0.025(4) 0.022(3) 0.036(4) -0.001(3) -0.012(3) -0.001(3) C213 0.021(4) 0.026(3) 0.032(4) -0.007(3) -0.005(4) -0.005(3) C216 0.029(4) 0.024(3) 0.033(4) -0.009(3) -0.009(3) -0.004(3) C220 0.024(4) 0.017(3) 0.034(4) -0.002(3) -0.006(4) -0.008(3) C224 0.026(3) 0.025(3) 0.041(4) -0.004(3) -0.004(3) -0.012(3) C250 0.026(4) 0.027(3) 0.036(4) -0.008(3) -0.013(3) -0.008(3) C206 0.028(3) 0.027(3) 0.039(4) 0.002(3) -0.001(3) -0.010(3) C218 0.036(3) 0.022(3) 0.034(3) 0.002(3) -0.004(3) -0.008(3) C255 0.037(4) 0.030(3) 0.036(4) 0.002(3) -0.014(3) -0.004(3) C202 0.022(3) 0.027(3) 0.045(4) -0.003(3) -0.001(3) -0.014(3) C203 0.023(3) 0.027(4) 0.041(4) -0.005(3) -0.015(3) 0.001(3) C204 0.028(4) 0.031(4) 0.057(4) -0.008(3) 0.000(3) -0.012(3) C205 0.034(3) 0.024(3) 0.054(4) 0.001(3) -0.004(4) -0.013(3) C207 0.034(4) 0.029(3) 0.039(4) 0.004(3) -0.004(3) -0.003(3) C208 0.039(4) 0.025(3) 0.046(4) 0.003(3) -0.007(3) -0.011(3) C217 0.043(4) 0.022(4) 0.028(4) 0.001(3) -0.010(3) -0.004(3) C219 0.033(4) 0.026(3) 0.038(4) -0.003(3) -0.021(3) 0.001(3) C222 0.036(3) 0.028(3) 0.033(4) 0.000(3) 0.006(3) -0.006(3) C223 0.028(3) 0.028(3) 0.042(4) -0.003(3) 0.003(3) -0.013(3) C225 0.038(4) 0.032(3) 0.042(4) -0.009(3) -0.022(3) -0.004(3) C226 0.043(3) 0.030(3) 0.033(4) -0.005(3) -0.012(3) -0.005(3) C227 0.033(4) 0.033(4) 0.046(4) -0.006(3) -0.022(3) -0.001(3) C228 0.044(3) 0.028(3) 0.030(3) 0.000(3) -0.008(3) -0.004(3) C229 0.041(4) 0.029(3) 0.037(3) -0.002(3) 0.000(3) -0.005(3) C230 0.038(4) 0.026(3) 0.034(4) -0.012(3) -0.007(4) -0.003(3) C231 0.032(4) 0.029(3) 0.036(4) -0.012(3) 0.003(3) -0.005(3) C232 0.033(3) 0.031(3) 0.039(4) -0.005(3) 0.004(3) -0.006(3) C233 0.024(3) 0.032(3) 0.060(4) -0.011(3) -0.016(3) -0.011(3) C234 0.029(3) 0.027(4) 0.055(4) -0.009(4) -0.016(3) -0.010(3) C235 0.025(3) 0.033(4) 0.054(4) -0.010(3) -0.019(3) -0.005(3) C236 0.032(4) 0.026(3) 0.045(4) -0.010(3) -0.016(3) -0.008(3) C237 0.037(3) 0.022(3) 0.041(4) -0.013(3) -0.010(3) -0.006(3) C238 0.032(3) 0.020(3) 0.055(4) -0.004(3) -0.012(3) -0.010(3) C239 0.034(3) 0.018(3) 0.049(4) -0.004(3) -0.011(3) -0.007(3) C240 0.032(3) 0.018(3) 0.042(4) -0.011(3) -0.010(3) -0.003(3) C241 0.021(3) 0.030(3) 0.044(4) -0.009(3) 0.001(3) -0.001(3) C242 0.028(3) 0.027(3) 0.039(4) -0.012(3) 0.001(3) 0.000(3) C243 0.027(3) 0.019(3) 0.041(4) -0.011(3) -0.006(3) -0.002(3) C244 0.017(3) 0.034(4) 0.052(4) -0.004(4) -0.011(3) 0.001(3) C245 0.020(3) 0.033(3) 0.050(4) -0.009(3) -0.008(3) -0.008(3) C246 0.023(3) 0.035(4) 0.052(4) -0.010(3) 0.001(3) -0.011(3) C247 0.022(3) 0.033(3) 0.048(4) -0.008(3) 0.005(3) -0.006(3) C248 0.018(3) 0.036(3) 0.056(4) -0.008(3) -0.017(3) 0.000(3) C249 0.030(3) 0.029(3) 0.039(3) -0.002(3) -0.021(3) -0.007(3) C251 0.020(3) 0.028(4) 0.044(4) -0.005(3) -0.003(3) -0.013(3) C252 0.029(3) 0.033(4) 0.050(4) -0.004(3) -0.024(3) -0.001(3) C253 0.036(4) 0.025(3) 0.040(4) 0.003(3) -0.014(3) -0.004(3) C254 0.038(3) 0.031(3) 0.039(4) -0.002(3) -0.015(3) -0.007(3) C256 0.034(4) 0.026(3) 0.044(4) 0.003(3) -0.015(3) 0.001(3) C257 0.028(3) 0.019(3) 0.045(4) -0.004(3) -0.012(3) 0.000(3) C258 0.033(4) 0.016(3) 0.047(4) -0.001(3) -0.013(3) -0.004(3) C259 0.040(3) 0.021(3) 0.046(4) 0.003(3) -0.012(3) -0.006(3) C260 0.028(3) 0.025(3) 0.046(4) 0.000(3) -0.014(3) 0.003(3) Cl2 0.058(4) 0.122(7) 0.059(5) 0.057(5) -0.025(3) -0.032(4) _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 N1 S1 1.565(5) . ? N1 S2 1.574(5) . ? S1 O1 1.423(5) . ? S1 O2 1.425(5) . ? S1 C1 1.818(5) . ? S2 O3 1.430(4) . ? S2 O4 1.430(4) . ? S2 C2 1.834(7) . ? C1 F3 1.329(6) . ? C1 F1 1.329(6) . ? C1 F2 1.339(6) . ? C2 F6 1.320(9) . ? C2 F5 1.325(9) . ? C2 F4 1.330(8) . ? C301 C306 1.3966 . ? C301 C302 1.3968 . ? C301 Cl1 1.7252 . ? C302 C303 1.3979 . ? C303 C304 1.3965 . ? C304 C305 1.3964 . ? C305 C306 1.3966 . ? Li1 C109 2.301(18) . ? Li1 C115 2.33(2) . ? Li1 C121 2.332(19) . ? Li1 C112 2.355(18) . ? Li1 C114 2.381(10) . ? Li1 C110 2.391(10) . ? Li1 C120 2.400(16) . ? Li1 C116 2.515(16) . ? Li1 C113 2.518(13) . ? C11 C12 1.386(8) . ? C11 C16 1.398(7) . ? C11 C23 1.531(7) . ? C12 C13 1.394(8) . ? C13 C14 1.395(8) . ? C14 C15 1.374(9) . ? C15 C16 1.395(8) . ? C17 C18 1.391(8) . ? C17 C22 1.392(7) . ? C17 C23 1.537(7) . ? C18 C19 1.386(8) . ? C19 C20 1.381(9) . ? C20 C21 1.387(9) . ? C21 C22 1.376(8) . ? C23 C110 1.507(6) . ? C23 C114 1.511(6) . ? C110 C112 1.363(11) . ? C110 C109 1.536(11) . ? C114 C115 1.358(11) . ? C114 C121 1.529(11) . ? C109 C111 1.413(12) . ? C109 C120 1.484(10) . ? C112 C101 1.455(12) . ? C112 C113 1.471(11) . ? C115 C150 1.445(12) . ? C115 C116 1.476(11) . ? C121 C124 1.410(12) . ? C121 C120 1.486(11) . ? C101 C103 1.392(12) . ? C101 C102 1.428(12) . ? C111 C103 1.435(12) . ? C111 C119 1.452(11) . ? C113 C116 1.408(13) . ? C113 C106 1.495(9) . ? C116 C155 1.498(9) . ? C120 C118 1.404(12) . ? C124 C151 1.431(13) . ? C124 C123 1.469(13) . ? C150 C151 1.367(12) . ? C150 C149 1.465(12) . ? C106 C107 1.395(8) . ? C106 C102 1.449(8) . ? C118 C117 1.472(7) . ? C118 C122 1.474(7) . ? C155 C154 1.401(8) . ? C155 C149 1.451(7) . ? C102 C104 1.3896 . ? C103 C135 1.4529 . ? C104 C105 1.4528 . ? C104 C133 1.4534 . ? C105 C108 1.3901 . ? C105 C138 1.4533 . ? C107 C108 1.4524 . ? C107 C154 1.4536 . ? C108 C159 1.4531 . ? C117 C119 1.3898 . ? C117 C128 1.4535 . ? C119 C127 1.4528 . ? C122 C123 1.3900 . ? C122 C129 1.4524 . ? C123 C146 1.4533 . ? C125 C127 1.3909 . ? C125 C126 1.4530 . ? C125 C136 1.4531 . ? C126 C128 1.3896 . ? C126 C130 1.4531 . ? C127 C135 1.4529 . ? C128 C129 1.4537 . ? C129 C132 1.3896 . ? C130 C131 1.3902 . ? C130 C137 1.4523 . ? C131 C132 1.4529 . ? C131 C142 1.4530 . ? C132 C147 1.4535 . ? C133 C135 1.3896 . ? C133 C134 1.4527 . ? C134 C136 1.3907 . ? C134 C138 1.4532 . ? C136 C137 1.4526 . ? C137 C140 1.3904 . ? C138 C139 1.3895 . ? C139 C158 1.4526 . ? C139 C140 1.4528 . ? C140 C143 1.4527 . ? C141 C144 1.3903 . ? C141 C142 1.4529 . ? C141 C147 1.4531 . ? C142 C143 1.3900 . ? C143 C157 1.4528 . ? C144 C148 1.4520 . ? C144 C160 1.4535 . ? C145 C148 1.3906 . ? C145 C146 1.4527 . ? C145 C151 1.4536 . ? C146 C147 1.3896 . ? C148 C152 1.4533 . ? C149 C152 1.3906 . ? C152 C156 1.4528 . ? C153 C156 1.3901 . ? C153 C159 1.4521 . ? C153 C154 1.4524 . ? C156 C160 1.4525 . ? C157 C160 1.3905 . ? C157 C158 1.4535 . ? C158 C159 1.3899 . ? C209 C211 1.399(12) . ? C209 C220 1.483(11) . ? C212 C201 1.449(13) . ? C212 C213 1.470(11) . ? C215 C250 1.448(12) . ? C215 C216 1.465(11) . ? C221 C224 1.403(12) . ? C221 C220 1.482(11) . ? C201 C203 1.353(15) . ? C201 C202 1.461(13) . ? C211 C203 1.413(12) . ? C211 C219 1.457(14) . ? C213 C216 1.406(15) . ? C213 C206 1.504(9) . ? C216 C255 1.495(10) . ? C220 C218 1.391(12) . ? C224 C251 1.436(14) . ? C224 C223 1.445(13) . ? C250 C251 1.356(13) . ? C250 C249 1.452(13) . ? C206 C207 1.396(8) . ? C206 C202 1.452(8) . ? C218 C222 1.469(7) . ? C218 C217 1.472(7) . ? C255 C254 1.394(8) . ? C255 C249 1.448(8) . ? C202 C204 1.3895 . ? C203 C235 1.4521 . ? C204 C233 1.4526 . ? C204 C205 1.4527 . ? C205 C208 1.3899 . ? C205 C238 1.4531 . ? C207 C208 1.4531 . ? C207 C254 1.4533 . ? C208 C259 1.4525 . ? C217 C219 1.3901 . ? C217 C228 1.4534 . ? C219 C227 1.4527 . ? C222 C223 1.3898 . ? C222 C229 1.4531 . ? C223 C246 1.4524 . ? C225 C227 1.3899 . ? C225 C236 1.4528 . ? C225 C226 1.4540 . ? C226 C228 1.3894 . ? C226 C230 1.4533 . ? C227 C235 1.4531 . ? C228 C229 1.4532 . ? C229 C232 1.3902 . ? C230 C231 1.3900 . ? C230 C237 1.4528 . ? C231 C232 1.4526 . ? C231 C242 1.4532 . ? C232 C247 1.4536 . ? C233 C235 1.3910 . ? C233 C234 1.4524 . ? C234 C236 1.3909 . ? C234 C238 1.4532 . ? C236 C237 1.4525 . ? C237 C240 1.3903 . ? C238 C239 1.3904 . ? C239 C240 1.4519 . ? C239 C258 1.4527 . ? C240 C243 1.4532 . ? C241 C244 1.3903 . ? C241 C242 1.4528 . ? C241 C247 1.4533 . ? C242 C243 1.3903 . ? C243 C257 1.4526 . ? C244 C248 1.4524 . ? C244 C260 1.4533 . ? C245 C248 1.3899 . ? C245 C246 1.4527 . ? C245 C251 1.4530 . ? C246 C247 1.3902 . ? C248 C252 1.4530 . ? C249 C252 1.3907 . ? C252 C256 1.4527 . ? C253 C256 1.3910 . ? C253 C254 1.4523 . ? C253 C259 1.4529 . ? C256 C260 1.4531 . ? C257 C260 1.3897 . ? C257 C258 1.4526 . ? C258 C259 1.3910 . ? C401 C402 1.3970 . ? C401 C406 1.3977 . ? C401 Cl2 1.7251 . ? C402 C403 1.3974 . ? C403 C404 1.3967 . ? C404 C405 1.3966 . ? C405 C406 1.3972 . ? C501 C502 1.3970 . ? C501 C506 1.3984 . ? C501 Cl3 1.7249 . ? C502 C503 1.3979 . ? C503 C504 1.3970 . ? C504 C505 1.407 . ? C505 C506 1.3974 . ? 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 S1 N1 S2 128.3(3) . . ? O1 S1 O2 118.7(3) . . ? O1 S1 N1 109.8(3) . . ? O2 S1 N1 116.1(3) . . ? O1 S1 C1 103.7(3) . . ? O2 S1 C1 104.1(3) . . ? N1 S1 C1 102.0(3) . . ? O3 S2 O4 118.4(3) . . ? O3 S2 N1 117.4(2) . . ? O4 S2 N1 109.3(3) . . ? O3 S2 C2 104.2(3) . . ? O4 S2 C2 104.4(3) . . ? N1 S2 C2 100.4(3) . . ? F3 C1 F1 110.0(4) . . ? F3 C1 F2 107.4(5) . . ? F1 C1 F2 106.9(4) . . ? F3 C1 S1 109.8(3) . . ? F1 C1 S1 111.8(4) . . ? F2 C1 S1 110.7(4) . . ? F6 C2 F5 108.6(7) . . ? F6 C2 F4 108.5(6) . . ? F5 C2 F4 108.7(7) . . ? F6 C2 S2 109.9(5) . . ? F5 C2 S2 110.2(5) . . ? F4 C2 S2 110.9(5) . . ? C306 C301 C302 120.2 . . ? C306 C301 Cl1 119.9 . . ? C302 C301 Cl1 119.9 . . ? C301 C302 C303 119.8 . . ? C304 C303 C302 120.1 . . ? C305 C304 C303 120.0 . . ? C304 C305 C306 120.1 . . ? C301 C306 C305 119.9 . . ? C109 Li1 C115 103.6(5) . . ? C109 Li1 C121 64.5(5) . . ? C115 Li1 C121 63.1(4) . . ? C109 Li1 C112 62.7(4) . . ? C115 Li1 C112 81.0(6) . . ? C121 Li1 C112 103.9(5) . . ? C109 Li1 C114 71.8(4) . . ? C115 Li1 C114 33.5(3) . . ? C121 Li1 C114 37.8(3) . . ? C112 Li1 C114 75.7(4) . . ? C109 Li1 C110 38.2(3) . . ? C115 Li1 C110 74.8(5) . . ? C121 Li1 C110 71.9(4) . . ? C112 Li1 C110 33.4(3) . . ? C114 Li1 C110 53.0(3) . . ? C109 Li1 C120 36.7(3) . . ? C115 Li1 C120 96.6(5) . . ? C121 Li1 C120 36.6(3) . . ? C112 Li1 C120 96.5(5) . . ? C114 Li1 C120 64.8(4) . . ? C110 Li1 C120 65.2(4) . . ? C109 Li1 C116 114.6(5) . . ? C115 Li1 C116 35.2(3) . . ? C121 Li1 C116 97.3(5) . . ? C112 Li1 C116 62.8(4) . . ? C114 Li1 C116 62.2(3) . . ? C110 Li1 C116 76.7(4) . . ? C120 Li1 C116 126.3(5) . . ? C109 Li1 C113 96.7(5) . . ? C115 Li1 C113 63.0(4) . . ? C121 Li1 C113 115.1(5) . . ? C112 Li1 C113 34.9(3) . . ? C114 Li1 C113 77.6(4) . . ? C110 Li1 C113 61.4(3) . . ? C120 Li1 C113 126.1(5) . . ? C116 Li1 C113 32.5(3) . . ? C12 C11 C16 119.4(5) . . ? C12 C11 C23 120.6(4) . . ? C16 C11 C23 119.8(5) . . ? C11 C12 C13 120.7(5) . . ? C12 C13 C14 119.4(6) . . ? C15 C14 C13 120.1(5) . . ? C14 C15 C16 120.6(5) . . ? C15 C16 C11 119.7(5) . . ? C18 C17 C22 119.4(5) . . ? C18 C17 C23 119.6(4) . . ? C22 C17 C23 120.9(5) . . ? C19 C18 C17 120.5(5) . . ? C20 C19 C18 119.4(6) . . ? C19 C20 C21 120.5(6) . . ? C22 C21 C20 120.1(6) . . ? C21 C22 C17 120.1(6) . . ? C110 C23 C114 89.8(3) . . ? C110 C23 C11 115.5(4) . . ? C114 C23 C11 113.4(4) . . ? C110 C23 C17 112.9(4) . . ? C114 C23 C17 114.4(4) . . ? C11 C23 C17 109.8(4) . . ? C112 C110 C23 127.8(6) . . ? C112 C110 C109 113.2(8) . . ? C23 C110 C109 114.5(5) . . ? C112 C110 Li1 71.9(8) . . ? C23 C110 Li1 108.4(4) . . ? C109 C110 Li1 67.8(6) . . ? C115 C114 C23 125.5(7) . . ? C115 C114 C121 115.2(9) . . ? C23 C114 C121 114.8(6) . . ? C115 C114 Li1 71.2(8) . . ? C23 C114 Li1 108.7(4) . . ? C121 C114 Li1 69.3(7) . . ? C111 C109 C120 116.7(10) . . ? C111 C109 C110 119.4(9) . . ? C120 C109 C110 117.4(8) . . ? C111 C109 Li1 95.4(9) . . ? C120 C109 Li1 75.3(7) . . ? C110 C109 Li1 74.1(6) . . ? C110 C112 C101 122.4(9) . . ? C110 C112 C113 124.6(9) . . ? C101 C112 C113 106.4(9) . . ? C110 C112 Li1 74.7(7) . . ? C101 C112 Li1 92.9(9) . . ? C113 C112 Li1 78.6(8) . . ? C114 C115 C150 121.3(10) . . ? C114 C115 C116 126.4(10) . . ? C150 C115 C116 106.4(9) . . ? C114 C115 Li1 75.3(8) . . ? C150 C115 Li1 93.4(10) . . ? C116 C115 Li1 79.2(8) . . ? C124 C121 C120 119.0(10) . . ? C124 C121 C114 115.7(10) . . ? C120 C121 C114 116.4(9) . . ? C124 C121 Li1 93.2(9) . . ? C120 C121 Li1 74.2(8) . . ? C114 C121 Li1 72.8(6) . . ? C103 C101 C102 121.7(8) . . ? C103 C101 C112 118.1(9) . . ? C102 C101 C112 110.9(9) . . ? C109 C111 C103 117.8(10) . . ? C109 C111 C119 122.5(9) . . ? C103 C111 C119 109.1(7) . . ? C116 C113 C112 124.0(9) . . ? C116 C113 C106 117.7(8) . . ? C112 C113 C106 106.7(8) . . ? C116 C113 Li1 73.7(6) . . ? C112 C113 Li1 66.5(8) . . ? C106 C113 Li1 99.8(6) . . ? C113 C116 C115 123.4(10) . . ? C113 C116 C155 117.2(7) . . ? C115 C116 C155 108.1(8) . . ? C113 C116 Li1 73.8(6) . . ? C115 C116 Li1 65.6(8) . . ? C155 C116 Li1 100.9(6) . . ? C118 C120 C109 119.9(8) . . ? C118 C120 C121 117.5(8) . . ? C109 C120 C121 112.8(11) . . ? C118 C120 Li1 101.3(7) . . ? C109 C120 Li1 68.0(8) . . ? C121 C120 Li1 69.2(8) . . ? C121 C124 C151 121.2(11) . . ? C121 C124 C123 121.1(9) . . ? C151 C124 C123 108.3(8) . . ? C151 C150 C115 119.4(11) . . ? C151 C150 C149 120.8(9) . . ? C115 C150 C149 110.5(8) . . ? C107 C106 C102 119.9(6) . . ? C107 C106 C113 124.1(7) . . ? C102 C106 C113 108.4(6) . . ? C120 C118 C117 122.2(6) . . ? C120 C118 C122 123.7(7) . . ? C117 C118 C122 105.9(5) . . ? C154 C155 C149 119.3(5) . . ? C154 C155 C116 123.8(7) . . ? C149 C155 C116 107.5(6) . . ? C104 C102 C101 119.5(5) . . ? C104 C102 C106 120.0(3) . . ? C101 C102 C106 107.2(6) . . ? C101 C103 C111 121.9(6) . . ? C101 C103 C135 118.8(5) . . ? C111 C103 C135 107.7(4) . . ? C102 C104 C105 120.0 . . ? C102 C104 C133 120.0 . . ? C105 C104 C133 108.0 . . ? C108 C105 C104 120.0 . . ? C108 C105 C138 120.0 . . ? C104 C105 C138 108.0 . . ? C106 C107 C108 119.8(3) . . ? C106 C107 C154 118.3(3) . . ? C108 C107 C154 108.0 . . ? C105 C108 C107 120.0 . . ? C105 C108 C159 120.0 . . ? C107 C108 C159 108.0 . . ? C119 C117 C128 120.0 . . ? C119 C117 C118 117.5(3) . . ? C128 C117 C118 108.9(3) . . ? C117 C119 C111 121.0(4) . . ? C117 C119 C127 120.0 . . ? C111 C119 C127 107.2(4) . . ? C123 C122 C129 120.0 . . ? C123 C122 C118 117.5(3) . . ? C129 C122 C118 108.9(3) . . ? C122 C123 C146 120.0 . . ? C122 C123 C124 120.7(5) . . ? C146 C123 C124 107.3(5) . . ? C127 C125 C126 120.0 . . ? C127 C125 C136 120.0 . . ? C126 C125 C136 108.0 . . ? C128 C126 C125 120.0 . . ? C128 C126 C130 120.0 . . ? C125 C126 C130 108.0 . . ? C125 C127 C119 120.0 . . ? C125 C127 C135 120.0 . . ? C119 C127 C135 108.0 . . ? C126 C128 C117 120.0 . . ? C126 C128 C129 120.0 . . ? C117 C128 C129 108.0 . . ? C132 C129 C122 120.0 . . ? C132 C129 C128 120.0 . . ? C122 C129 C128 108.0 . . ? C131 C130 C137 120.0 . . ? C131 C130 C126 120.0 . . ? C137 C130 C126 108.1 . . ? C130 C131 C132 120.0 . . ? C130 C131 C142 120.0 . . ? C132 C131 C142 108.0 . . ? C129 C132 C131 120.0 . . ? C129 C132 C147 120.0 . . ? C131 C132 C147 108.0 . . ? C135 C133 C134 120.0 . . ? C135 C133 C104 120.0 . . ? C134 C133 C104 108.0 . . ? C136 C134 C133 120.0 . . ? C136 C134 C138 120.0 . . ? C133 C134 C138 108.0 . . ? C133 C135 C127 120.0 . . ? C133 C135 C103 120.0 . . ? C127 C135 C103 108.0 . . ? C134 C136 C137 120.0 . . ? C134 C136 C125 120.0 . . ? C137 C136 C125 108.1 . . ? C140 C137 C130 120.0 . . ? C140 C137 C136 120.0 . . ? C130 C137 C136 108.0 . . ? C139 C138 C134 120.0 . . ? C139 C138 C105 120.0 . . ? C134 C138 C105 108.0 . . ? C138 C139 C158 120.0 . . ? C138 C139 C140 120.0 . . ? C158 C139 C140 108.0 . . ? C137 C140 C143 120.0 . . ? C137 C140 C139 120.0 . . ? C143 C140 C139 108.0 . . ? C144 C141 C142 120.0 . . ? C144 C141 C147 120.0 . . ? C142 C141 C147 108.0 . . ? C143 C142 C141 120.0 . . ? C143 C142 C131 120.0 . . ? C141 C142 C131 108.0 . . ? C142 C143 C140 120.0 . . ? C142 C143 C157 120.0 . . ? C140 C143 C157 108.0 . . ? C141 C144 C148 120.0 . . ? C141 C144 C160 120.0 . . ? C148 C144 C160 108.0 . . ? C148 C145 C146 120.0 . . ? C148 C145 C151 120.0 . . ? C146 C145 C151 108.0 . . ? C147 C146 C145 120.0 . . ? C147 C146 C123 120.0 . . ? C145 C146 C123 108.0 . . ? C146 C147 C141 120.0 . . ? C146 C147 C132 120.0 . . ? C141 C147 C132 108.0 . . ? C145 C148 C144 120.0 . . ? C145 C148 C152 120.0 . . ? C144 C148 C152 108.0 . . ? C152 C149 C155 120.4(3) . . ? C152 C149 C150 119.2(5) . . ? C155 C149 C150 107.4(6) . . ? C150 C151 C124 120.0(7) . . ? C150 C151 C145 120.0(5) . . ? C124 C151 C145 108.4(5) . . ? C149 C152 C156 120.0 . . ? C149 C152 C148 120.0 . . ? C156 C152 C148 108.0 . . ? C156 C153 C159 120.0 . . ? C156 C153 C154 120.0 . . ? C159 C153 C154 108.0 . . ? C155 C154 C153 120.1(3) . . ? C155 C154 C107 118.8(4) . . ? C153 C154 C107 108.0 . . ? C153 C156 C160 120.0 . . ? C153 C156 C152 120.0 . . ? C160 C156 C152 108.0 . . ? C160 C157 C143 120.0 . . ? C160 C157 C158 120.0 . . ? C143 C157 C158 108.0 . . ? C159 C158 C139 120.0 . . ? C159 C158 C157 120.0 . . ? C139 C158 C157 108.0 . . ? C158 C159 C153 120.0 . . ? C158 C159 C108 120.0 . . ? C153 C159 C108 108.0 . . ? C157 C160 C156 120.0 . . ? C157 C160 C144 120.0 . . ? C156 C160 C144 108.0 . . ? C211 C209 C220 120.1(11) . . ? C201 C212 C213 109.5(10) . . ? C250 C215 C216 107.6(10) . . ? C224 C221 C220 119.5(12) . . ? C203 C201 C212 118.9(11) . . ? C203 C201 C202 122.1(10) . . ? C212 C201 C202 108.0(10) . . ? C209 C211 C203 120.5(12) . . ? C209 C211 C219 119.6(9) . . ? C203 C211 C219 110.0(9) . . ? C216 C213 C212 124.8(11) . . ? C216 C213 C206 117.6(8) . . ? C212 C213 C206 105.7(9) . . ? C213 C216 C215 124.0(10) . . ? C213 C216 C255 117.4(8) . . ? C215 C216 C255 107.4(8) . . ? C218 C220 C221 116.5(9) . . ? C218 C220 C209 117.4(8) . . ? C221 C220 C209 115.6(12) . . ? C221 C224 C251 120.1(10) . . ? C221 C224 C223 121.2(11) . . ? C251 C224 C223 109.4(7) . . ? C251 C250 C215 119.8(10) . . ? C251 C250 C249 122.6(8) . . ? C215 C250 C249 108.9(9) . . ? C207 C206 C202 119.7(6) . . ? C207 C206 C213 123.6(7) . . ? C202 C206 C213 108.1(7) . . ? C220 C218 C222 124.4(7) . . ? C220 C218 C217 123.3(6) . . ? C222 C218 C217 106.2(6) . . ? C254 C255 C249 120.1(6) . . ? C254 C255 C216 123.9(8) . . ? C249 C255 C216 107.1(7) . . ? C204 C202 C206 120.2(3) . . ? C204 C202 C201 118.4(6) . . ? C206 C202 C201 108.5(6) . . ? C201 C203 C211 122.2(8) . . ? C201 C203 C235 119.4(6) . . ? C211 C203 C235 107.6(6) . . ? C202 C204 C233 120.0 . . ? C202 C204 C205 120.0 . . ? C233 C204 C205 108.0 . . ? C208 C205 C204 120.0 . . ? C208 C205 C238 120.0 . . ? C204 C205 C238 108.0 . . ? C206 C207 C208 119.9(4) . . ? C206 C207 C254 118.5(4) . . ? C208 C207 C254 108.0 . . ? C205 C208 C259 120.0 . . ? C205 C208 C207 120.0 . . ? C259 C208 C207 108.0 . . ? C219 C217 C228 120.0 . . ? C219 C217 C218 116.9(3) . . ? C228 C217 C218 108.6(3) . . ? C217 C219 C227 120.0 . . ? C217 C219 C211 121.9(5) . . ? C227 C219 C211 106.4(5) . . ? C223 C222 C229 120.0 . . ? C223 C222 C218 116.8(4) . . ? C229 C222 C218 108.7(3) . . ? C222 C223 C224 120.9(5) . . ? C222 C223 C246 120.0 . . ? C224 C223 C246 107.2(5) . . ? C227 C225 C236 120.1 . . ? C227 C225 C226 120.0 . . ? C236 C225 C226 107.9 . . ? C228 C226 C230 120.0 . . ? C228 C226 C225 120.0 . . ? C230 C226 C225 108.0 . . ? C225 C227 C219 120.0 . . ? C225 C227 C235 120.0 . . ? C219 C227 C235 108.0 . . ? C226 C228 C229 120.0 . . ? C226 C228 C217 120.0 . . ? C229 C228 C217 108.0 . . ? C232 C229 C222 120.0 . . ? C232 C229 C228 120.0 . . ? C222 C229 C228 108.0 . . ? C231 C230 C237 120.0 . . ? C231 C230 C226 120.0 . . ? C237 C230 C226 108.0 . . ? C230 C231 C232 119.9 . . ? C230 C231 C242 120.0 . . ? C232 C231 C242 108.0 . . ? C229 C232 C231 120.0 . . ? C229 C232 C247 120.0 . . ? C231 C232 C247 108.0 . . ? C235 C233 C234 120.0 . . ? C235 C233 C204 120.0 . . ? C234 C233 C204 108.0 . . ? C236 C234 C233 120.0 . . ? C236 C234 C238 120.0 . . ? C233 C234 C238 108.0 . . ? C233 C235 C203 120.0 . . ? C233 C235 C227 120.0 . . ? C203 C235 C227 108.0 . . ? C234 C236 C237 120.0 . . ? C234 C236 C225 119.9 . . ? C237 C236 C225 108.1 . . ? C240 C237 C236 120.0 . . ? C240 C237 C230 120.0 . . ? C236 C237 C230 108.0 . . ? C239 C238 C205 120.0 . . ? C239 C238 C234 120.0 . . ? C205 C238 C234 108.0 . . ? C238 C239 C240 120.0 . . ? C238 C239 C258 120.0 . . ? C240 C239 C258 108.0 . . ? C237 C240 C239 120.0 . . ? C237 C240 C243 120.0 . . ? C239 C240 C243 108.0 . . ? C244 C241 C242 120.0 . . ? C244 C241 C247 120.0 . . ? C242 C241 C247 108.0 . . ? C243 C242 C241 120.0 . . ? C243 C242 C231 120.0 . . ? C241 C242 C231 108.0 . . ? C242 C243 C257 120.0 . . ? C242 C243 C240 120.0 . . ? C257 C243 C240 108.0 . . ? C241 C244 C248 120.0 . . ? C241 C244 C260 120.0 . . ? C248 C244 C260 108.0 . . ? C248 C245 C246 120.0 . . ? C248 C245 C251 120.0 . . ? C246 C245 C251 108.0 . . ? C247 C246 C223 120.0 . . ? C247 C246 C245 120.0 . . ? C223 C246 C245 108.0 . . ? C246 C247 C241 120.0 . . ? C246 C247 C232 120.0 . . ? C241 C247 C232 108.0 . . ? C245 C248 C244 120.0 . . ? C245 C248 C252 119.9 . . ? C244 C248 C252 108.0 . . ? C252 C249 C255 120.0(3) . . ? C252 C249 C250 118.3(5) . . ? C255 C249 C250 108.5(6) . . ? C250 C251 C224 121.7(7) . . ? C250 C251 C245 119.1(5) . . ? C224 C251 C245 107.5(5) . . ? C249 C252 C256 120.0 . . ? C249 C252 C248 120.1 . . ? C256 C252 C248 108.0 . . ? C256 C253 C254 120.0 . . ? C256 C253 C259 120.0 . . ? C254 C253 C259 108.0 . . ? C255 C254 C253 119.8(4) . . ? C255 C254 C207 118.9(4) . . ? C253 C254 C207 108.0 . . ? C253 C256 C252 120.0 . . ? C253 C256 C260 120.0 . . ? C252 C256 C260 108.0 . . ? C260 C257 C258 120.0 . . ? C260 C257 C243 120.0 . . ? C258 C257 C243 108.0 . . ? C259 C258 C257 120.0 . . ? C259 C258 C239 120.0 . . ? C257 C258 C239 108.0 . . ? C258 C259 C208 120.0 . . ? C258 C259 C253 120.0 . . ? C208 C259 C253 108.0 . . ? C257 C260 C256 120.0 . . ? C257 C260 C244 120.0 . . ? C256 C260 C244 108.0 . . ? C402 C401 C406 120.1 . . ? C402 C401 Cl2 119.9 . . ? C406 C401 Cl2 119.9 . . ? C401 C402 C403 119.9 . . ? C404 C403 C402 120.1 . . ? C405 C404 C403 119.9 . . ? C404 C405 C406 120.1 . . ? C405 C406 C401 119.8 . . ? C502 C501 C506 120.1 . . ? C502 C501 Cl3 120.0 . . ? C506 C501 Cl3 119.9 . . ? C501 C502 C503 119.9 . . ? C504 C503 C502 120.1 . . ? C505 C504 C503 119.9 . . ? C504 C505 C506 120.2 . . ? C505 C506 C501 119.8 . . ? _refine_diff_density_max 0.725 _refine_diff_density_min -0.396 _refine_diff_density_rms 0.068 _shelxl_version_number 2013-2 _shelx_res_file ; TITL 5-6LiC61Ph2NTf2 100K CELL 0.41289 10.3770 14.5170 18.3130 85.740 72.950 68.680 ZERR 2.00 0.0010 0.0010 0.0020 0.010 0.010 0.010 LATT 1 SFAC C F S CL O LI N H DISP C -0.0011 0.0005 DISP F -0.0003 0.0031 DISP S 0.0296 0.0401 DISP CL 0.0374 0.0521 DISP O -0.0014 0.0018 DISP LI -0.0009 0.0000 DISP N -0.0016 0.0010 DISP H 0.0 0.0 UNIT 162 12 4 2 4 2 2 30 MERG 2 SIMU 0.01 C110 > C260 SADI 0.01 C110 C109 C114 C121 C110 C221 C114 C209 SADI 0.01 C110 C112 C114 C115 C110 C215 C114 C212 SADI 0.01 C109 C111 C121 C124 C209 C211 C221 C224 SADI 0.01 C109 C120 C121 C120 C209 C220 C221 C220 SADI 0.01 C112 C101 C115 C150 C212 C201 C215 C250 SADI 0.01 C112 C113 C115 C116 C212 C213 C215 C216 SADI 0.01 C106 C102 C155 C149 C206 C202 C255 C249 SADI 0.01 C106 C107 C155 C154 C206 C207 C255 C254 SADI 0.01 C106 C113 C155 C116 C206 C213 C255 C216 SADI 0.01 C118 C120 C218 C220 SADI 0.01 C118 C117 C118 C122 C218 C217 C218 C222 FMAP 2 PLAN 25 ACTA L.S. 50 WGHT 0.129700 0.211000 FVAR 0.13290 0.52412 0.15344 0.33989 0.27784 1.58708 N1 7 0.242406 0.171926 0.727793 11.00000 0.03186 0.04856 = 0.03902 -0.00035 -0.00652 -0.00367 S1 3 0.339265 0.197931 0.652231 11.00000 0.05110 0.03126 = 0.04552 -0.00332 -0.01353 -0.01718 S2 3 0.290119 0.112778 0.796858 11.00000 0.02354 0.03991 = 0.04190 -0.00792 -0.00724 -0.00623 O1 5 0.252509 0.277630 0.617412 11.00000 0.09776 0.02276 = 0.05894 0.00482 -0.02616 -0.01174 O2 5 0.474590 0.198657 0.655277 11.00000 0.07878 0.10263 = 0.05995 0.01289 -0.03002 -0.06719 O3 5 0.441133 0.073539 0.790141 11.00000 0.02698 0.04565 = 0.04723 -0.00479 -0.00890 -0.00795 O4 5 0.207851 0.050500 0.824814 11.00000 0.03956 0.06767 = 0.06115 0.01060 -0.01771 -0.03145 C1 1 0.387679 0.091537 0.589827 11.00000 0.02953 0.02604 = 0.04588 0.00052 -0.00914 -0.00809 C2 1 0.215680 0.212988 0.869798 11.00000 0.04962 0.06642 = 0.05223 -0.02182 -0.01589 0.00443 F1 2 0.450932 0.007163 0.620127 11.00000 0.04492 0.03014 = 0.05922 -0.00110 -0.01946 0.00016 F2 2 0.270096 0.085298 0.577545 11.00000 0.05238 0.04185 = 0.07000 0.00742 -0.03611 -0.02425 F3 2 0.474356 0.100921 0.522378 11.00000 0.05776 0.05721 = 0.04306 -0.00650 0.00282 -0.01980 F4 2 0.073287 0.255333 0.883471 11.00000 0.05141 0.12352 = 0.08642 -0.05339 -0.01435 0.03076 F5 2 0.274268 0.281262 0.846817 11.00000 0.13184 0.05167 = 0.10413 -0.02494 -0.03935 -0.02568 F6 2 0.243925 0.177549 0.934143 11.00000 0.07202 0.10198 = 0.05110 -0.02474 -0.01962 -0.01009 PART 1 AFIX 6 C301 1 0.410400 0.547788 0.933417 41.00000 60.04000 AFIX 5 C302 1 0.478353 0.451144 0.902471 41.00000 60.04000 C303 1 0.406334 0.384090 0.921815 41.00000 60.04000 C304 1 0.266908 0.413616 0.972032 41.00000 60.04000 C305 1 0.199281 0.510284 1.002863 41.00000 60.04000 C306 1 0.270906 0.577475 0.983590 41.00000 60.04000 CL1 4 0.499101 0.630647 0.909544 41.00000 0.09273 0.12912 = 0.08174 0.06143 -0.05108 -0.07910 H301 8 0.588444 0.426865 0.862778 41.00000 60.04000 H302 8 0.459786 0.307772 0.897470 41.00000 60.04000 H303 8 0.210193 0.360606 0.987274 41.00000 60.04000 H304 8 0.089106 0.533573 1.042491 41.00000 60.04000 H305 8 0.216205 0.653640 1.008365 41.00000 60.04000 AFIX 0 LI1 6 0.967382 0.841698 0.719794 11.00000 0.03295 0.03744 = 0.06847 -0.01260 -0.01454 -0.01099 C11 1 0.802960 1.153451 0.767074 11.00000 0.02958 0.02354 = 0.03400 -0.00506 -0.00633 -0.00763 C12 1 0.676776 1.205558 0.747902 11.00000 0.02800 0.02606 = 0.05036 -0.00283 -0.01306 -0.00575 AFIX 43 H12 8 0.605826 1.178066 0.755804 11.00000 -1.20000 AFIX 0 C13 1 0.655073 1.298784 0.716884 11.00000 0.03990 0.02722 = 0.06556 -0.00046 -0.02540 -0.00549 AFIX 43 H13 8 0.570620 1.333071 0.703593 11.00000 -1.20000 AFIX 0 C14 1 0.761077 1.340179 0.705958 11.00000 0.05538 0.02589 = 0.06686 0.00271 -0.02465 -0.01717 AFIX 43 H14 8 0.746742 1.402745 0.686008 11.00000 -1.20000 AFIX 0 C15 1 0.886644 1.288722 0.724604 11.00000 0.04609 0.03771 = 0.06952 0.00637 -0.02142 -0.02392 AFIX 43 H15 8 0.957631 1.316249 0.716340 11.00000 -1.20000 AFIX 0 C16 1 0.908569 1.195572 0.755815 11.00000 0.03957 0.02911 = 0.06757 0.00448 -0.02355 -0.01849 AFIX 43 H16 8 0.993136 1.161610 0.769086 11.00000 -1.20000 AFIX 0 C17 1 0.759840 1.072523 0.893348 11.00000 0.02798 0.02131 = 0.03717 -0.00711 -0.00853 -0.00493 C18 1 0.847123 1.078784 0.936272 11.00000 0.03092 0.03927 = 0.03892 -0.01391 -0.01089 -0.00643 AFIX 43 H18 8 0.943158 1.070517 0.912240 11.00000 -1.20000 AFIX 0 C19 1 0.792027 1.097254 1.014596 11.00000 0.04394 0.06209 = 0.04106 -0.02218 -0.01456 -0.00694 AFIX 43 H19 8 0.850705 1.101259 1.043163 11.00000 -1.20000 AFIX 0 C20 1 0.649251 1.109658 1.049842 11.00000 0.05451 0.06180 = 0.03753 -0.02143 -0.00583 -0.00455 AFIX 43 H20 8 0.612272 1.120691 1.102526 11.00000 -1.20000 AFIX 0 C21 1 0.560613 1.105779 1.007232 11.00000 0.03428 0.05255 = 0.04132 -0.01931 0.00077 -0.00679 AFIX 43 H21 8 0.463903 1.116012 1.031214 11.00000 -1.20000 AFIX 0 C22 1 0.615489 1.086814 0.929515 11.00000 0.02603 0.03369 = 0.04174 -0.01010 -0.00369 -0.00550 AFIX 43 H22 8 0.556090 1.083544 0.901143 11.00000 -1.20000 AFIX 0 C23 1 0.822147 1.054462 0.806277 11.00000 0.02115 0.02090 = 0.03255 -0.00500 -0.00785 -0.00348 C110 1 0.972616 0.978063 0.782955 11.00000 0.02103 0.02735 = 0.03415 -0.00869 -0.00581 -0.00868 C114 1 0.768407 0.988177 0.773016 11.00000 0.01487 0.02343 = 0.03553 -0.00627 -0.00472 -0.00463 C109 1 0.994422 0.885394 0.831110 21.00000 0.02577 0.02656 = 0.03157 -0.01148 -0.01595 -0.00753 C112 1 1.071850 0.962664 0.712847 21.00000 0.02324 0.02111 = 0.03589 -0.00318 -0.00651 -0.01203 C115 1 0.780043 0.978968 0.697872 21.00000 0.02325 0.01843 = 0.03044 -0.00065 -0.00759 -0.00121 C121 1 0.755952 0.899060 0.820576 21.00000 0.01766 0.02467 = 0.03257 -0.00925 -0.00494 -0.00783 C101 1 1.216985 0.889214 0.698547 21.00000 0.02639 0.02507 = 0.03799 -0.00299 -0.00280 -0.01390 C111 1 1.134994 0.814779 0.820967 21.00000 0.03061 0.02822 = 0.03807 -0.00501 -0.01490 -0.00880 C113 1 1.036690 0.974226 0.639691 21.00000 0.02666 0.01893 = 0.03511 0.00081 -0.00242 -0.01092 C116 1 0.901699 0.982228 0.632468 21.00000 0.02768 0.01831 = 0.03261 0.00100 -0.00758 -0.00462 C120 1 0.873408 0.848017 0.856451 21.00000 0.02839 0.02463 = 0.03163 -0.00620 -0.00553 -0.00778 C124 1 0.690737 0.842622 0.795213 21.00000 0.01953 0.02852 = 0.03757 -0.00835 -0.00351 -0.00665 C150 1 0.715179 0.919378 0.672347 21.00000 0.02502 0.02319 = 0.03569 -0.00327 -0.01023 0.00010 C106 1 1.168991 0.911053 0.581433 21.00000 0.02942 0.02502 = 0.03363 0.00214 0.00866 -0.01026 C118 1 0.901660 0.747388 0.871434 21.00000 0.03708 0.02731 = 0.03192 -0.00188 -0.00927 -0.00538 C155 1 0.901869 0.928566 0.565612 21.00000 0.03131 0.02173 = 0.02755 0.00456 -0.01114 -0.00422 AFIX 6 C102 1 1.280100 0.862844 0.618981 21.00000 0.02403 0.02706 = 0.04301 -0.00278 0.00257 -0.01269 AFIX 5 C103 1 1.246233 0.820795 0.754408 21.00000 0.02758 0.02778 = 0.04264 -0.00542 -0.01779 -0.00647 C104 1 1.375794 0.767088 0.596325 21.00000 0.01964 0.03190 = 0.05209 -0.01083 0.00378 -0.01090 C105 1 1.368901 0.717109 0.532499 21.00000 0.02450 0.03249 = 0.04441 -0.00677 0.00567 -0.00785 C107 1 1.166733 0.865117 0.517770 21.00000 0.03911 0.02686 = 0.03943 -0.00066 -0.00103 -0.01035 C108 1 1.266744 0.765044 0.494046 21.00000 0.03422 0.02696 = 0.03679 -0.00588 0.00259 -0.00828 C117 1 1.048568 0.676640 0.865039 21.00000 0.04273 0.02338 = 0.03295 0.00193 -0.01698 -0.00388 C119 1 1.161699 0.711563 0.838881 21.00000 0.03626 0.02971 = 0.03759 -0.00183 -0.02261 -0.00160 C122 1 0.823478 0.690127 0.852227 21.00000 0.03908 0.01943 = 0.03950 0.00487 0.00255 -0.01441 C123 1 0.721328 0.738063 0.813778 21.00000 0.02530 0.02911 = 0.04634 -0.00510 0.00424 -0.01440 C125 1 1.307401 0.562302 0.755589 21.00000 0.03075 0.02876 = 0.04745 -0.00089 -0.01989 0.00267 C126 1 1.189157 0.525763 0.782952 21.00000 0.03615 0.02246 = 0.04459 0.00307 -0.01422 -0.00003 C127 1 1.293984 0.653187 0.782932 21.00000 0.03069 0.03323 = 0.04919 -0.00395 -0.02263 0.00175 C128 1 1.062640 0.581653 0.836452 21.00000 0.04347 0.02395 = 0.03899 0.00353 -0.01082 -0.00249 C129 1 0.923497 0.590053 0.828513 21.00000 0.04091 0.02160 = 0.04344 0.00536 -0.00460 -0.01338 C130 1 1.182393 0.475784 0.719063 21.00000 0.03802 0.01569 = 0.04743 -0.00046 -0.01236 -0.00318 C131 1 1.049322 0.483774 0.711506 21.00000 0.03723 0.01448 = 0.04672 0.00056 -0.01036 -0.00843 C132 1 0.917037 0.542160 0.767463 21.00000 0.03818 0.02049 = 0.05033 0.00163 -0.00503 -0.01162 C133 1 1.409512 0.694391 0.653441 21.00000 0.01497 0.03697 = 0.05639 -0.01149 -0.00877 -0.00787 C134 1 1.423543 0.599480 0.624849 21.00000 0.01624 0.03172 = 0.05043 -0.01121 -0.00750 -0.00163 C135 1 1.346181 0.720657 0.730686 21.00000 0.02350 0.03455 = 0.05330 -0.01002 -0.02003 -0.00275 C136 1 1.373602 0.534853 0.674816 21.00000 0.02678 0.02724 = 0.04908 -0.00620 -0.01488 0.00513 C137 1 1.296371 0.481375 0.652247 21.00000 0.02942 0.01815 = 0.04646 -0.00407 -0.01297 0.00072 C138 1 1.398474 0.613464 0.550101 21.00000 0.02065 0.03072 = 0.04407 -0.01097 0.00433 -0.00382 C139 1 1.324536 0.562339 0.528537 21.00000 0.02215 0.02260 = 0.03918 -0.00826 -0.00082 -0.00247 C140 1 1.272406 0.494795 0.580723 21.00000 0.02924 0.01947 = 0.04163 -0.00798 -0.00743 0.00131 C141 1 0.876461 0.564797 0.646516 21.00000 0.02984 0.02321 = 0.05024 -0.01027 -0.01066 -0.01182 C142 1 1.024249 0.497769 0.636771 21.00000 0.03634 0.01732 = 0.04681 -0.00659 -0.01042 -0.00865 C143 1 1.133327 0.503190 0.572839 21.00000 0.03080 0.01674 = 0.04031 -0.00475 -0.00763 -0.00663 C144 1 0.844059 0.634371 0.591922 21.00000 0.02680 0.03160 = 0.04731 -0.01269 -0.01346 -0.01334 C145 1 0.680727 0.760705 0.692890 21.00000 0.02005 0.03118 = 0.05396 -0.01155 -0.01094 -0.00718 C146 1 0.714475 0.688001 0.749950 21.00000 0.02316 0.02863 = 0.05240 -0.00997 -0.00325 -0.01500 C147 1 0.810159 0.592245 0.727288 21.00000 0.03211 0.02421 = 0.05244 -0.00775 -0.00428 -0.01789 C148 1 0.744075 0.734434 0.615586 21.00000 0.02669 0.03444 = 0.05124 -0.01072 -0.02054 -0.00636 C149 1 0.782789 0.892868 0.590747 21.00000 0.02760 0.02522 = 0.03718 -0.00319 -0.01661 -0.00095 C151 1 0.666657 0.855690 0.721489 21.00000 0.01754 0.02964 = 0.04626 -0.00987 -0.00431 -0.00892 C152 1 0.796308 0.801980 0.563401 21.00000 0.03149 0.03153 = 0.04284 -0.00481 -0.02259 -0.00537 C153 1 1.041688 0.778599 0.481296 21.00000 0.04441 0.02930 = 0.03055 -0.00181 -0.00836 -0.00610 C154 1 1.027561 0.873516 0.509883 21.00000 0.03780 0.02450 = 0.02958 0.00360 -0.00440 -0.00495 C156 1 0.928595 0.743606 0.507455 21.00000 0.03864 0.03036 = 0.03284 -0.00372 -0.01643 -0.00591 C157 1 1.099544 0.575817 0.515733 21.00000 0.02907 0.02153 = 0.03783 -0.00927 -0.00953 -0.00766 C158 1 1.217762 0.612428 0.488371 21.00000 0.03158 0.02474 = 0.03567 -0.00901 -0.00323 -0.00790 C159 1 1.189384 0.711563 0.471552 21.00000 0.03945 0.02974 = 0.03504 -0.00495 -0.00067 -0.00484 C160 1 0.958129 0.640031 0.525069 21.00000 0.03373 0.03008 = 0.04025 -0.01219 -0.01344 -0.00741 AFIX 0 PART 2 C209 1 0.806587 0.986873 0.686177 -21.00000 0.02513 0.01790 = 0.03125 -0.00163 -0.00972 -0.00204 C212 1 0.733645 0.912099 0.809127 -21.00000 0.01868 0.02691 = 0.03335 -0.00758 -0.00028 -0.00288 C215 1 1.025925 0.899966 0.824167 -21.00000 0.02257 0.02670 = 0.03363 -0.01206 -0.01171 -0.00842 C221 1 1.047150 0.975887 0.697229 -21.00000 0.02288 0.01936 = 0.03479 -0.00096 -0.00420 -0.01149 C201 1 0.670571 0.859873 0.773907 -21.00000 0.01500 0.02749 = 0.03847 -0.00570 -0.00142 -0.00926 C211 1 0.745698 0.934553 0.653984 -21.00000 0.02514 0.02176 = 0.03625 -0.00090 -0.01221 -0.00093 C213 1 0.809541 0.845938 0.860073 -21.00000 0.02083 0.02647 = 0.03247 -0.00703 -0.00513 -0.00503 C216 1 0.944423 0.839276 0.866365 -21.00000 0.02945 0.02408 = 0.03301 -0.00865 -0.00853 -0.00445 C220 1 0.954329 0.985494 0.646979 -21.00000 0.02379 0.01708 = 0.03422 -0.00175 -0.00621 -0.00834 C224 1 1.193031 0.914279 0.673619 -21.00000 0.02628 0.02491 = 0.04085 -0.00424 -0.00371 -0.01190 C250 1 1.175818 0.835897 0.796745 -21.00000 0.02582 0.02722 = 0.03581 -0.00813 -0.01296 -0.00813 C206 1 0.783359 0.750947 0.857968 -21.00000 0.02822 0.02667 = 0.03864 0.00199 -0.00109 -0.01001 C218 1 1.022626 0.937768 0.575365 -21.00000 0.03566 0.02152 = 0.03370 0.00194 -0.00429 -0.00809 C255 1 1.051026 0.738191 0.870492 -21.00000 0.03728 0.03016 = 0.03592 0.00220 -0.01399 -0.00393 AFIX 6 C202 1 0.694855 0.762428 0.807037 -21.00000 0.02245 0.02719 = 0.04495 -0.00266 -0.00090 -0.01383 AFIX 5 C203 1 0.675720 0.873900 0.699364 -21.00000 0.02344 0.02696 = 0.04093 -0.00483 -0.01493 0.00081 C204 1 0.717265 0.683042 0.760894 -21.00000 0.02807 0.03111 = 0.05698 -0.00765 0.00040 -0.01228 C205 1 0.825403 0.587158 0.765874 -21.00000 0.03354 0.02390 = 0.05381 0.00104 -0.00353 -0.01301 C207 1 0.883046 0.657812 0.864982 -21.00000 0.03423 0.02912 = 0.03852 0.00364 -0.00381 -0.00320 C208 1 0.906452 0.574799 0.816736 -21.00000 0.03917 0.02480 = 0.04568 0.00322 -0.00667 -0.01143 C217 1 0.953205 0.893439 0.535910 -21.00000 0.04254 0.02154 = 0.02785 0.00123 -0.00985 -0.00374 C219 1 0.818625 0.891006 0.576908 -21.00000 0.03345 0.02566 = 0.03788 -0.00294 -0.02052 0.00122 C222 1 1.178660 0.883038 0.546260 -21.00000 0.03621 0.02832 = 0.03293 0.00005 0.00590 -0.00610 C223 1 1.259697 0.870682 0.597121 -21.00000 0.02816 0.02843 = 0.04231 -0.00322 0.00323 -0.01315 C225 1 0.892213 0.718229 0.533125 -21.00000 0.03755 0.03247 = 0.04247 -0.00903 -0.02180 -0.00406 C226 1 1.032971 0.720792 0.490249 -21.00000 0.04290 0.02995 = 0.03318 -0.00459 -0.01154 -0.00458 C227 1 0.787514 0.801455 0.575459 -21.00000 0.03326 0.03305 = 0.04612 -0.00582 -0.02231 -0.00135 C228 1 1.062736 0.806440 0.491636 -21.00000 0.04402 0.02765 = 0.02957 0.00048 -0.00757 -0.00371 C229 1 1.202053 0.800028 0.498015 -21.00000 0.04143 0.02859 = 0.03692 -0.00157 -0.00022 -0.00527 C230 1 1.141061 0.624826 0.495231 -21.00000 0.03820 0.02637 = 0.03423 -0.01233 -0.00669 -0.00326 C231 1 1.274314 0.618662 0.501350 -21.00000 0.03225 0.02944 = 0.03574 -0.01216 0.00287 -0.00472 C232 1 1.305455 0.708211 0.502734 -21.00000 0.03336 0.03077 = 0.03875 -0.00538 0.00426 -0.00592 C233 1 0.719475 0.697519 0.681252 -21.00000 0.02395 0.03155 = 0.05961 -0.01074 -0.01565 -0.01145 C234 1 0.828961 0.610597 0.636988 -21.00000 0.02925 0.02678 = 0.05476 -0.00913 -0.01565 -0.00992 C235 1 0.699179 0.790900 0.651173 -21.00000 0.02541 0.03335 = 0.05436 -0.00969 -0.01882 -0.00517 C236 1 0.913538 0.620675 0.564514 -21.00000 0.03191 0.02628 = 0.04546 -0.00980 -0.01564 -0.00847 C237 1 1.067220 0.562983 0.541151 -21.00000 0.03707 0.02224 = 0.04064 -0.01317 -0.00987 -0.00583 C238 1 0.894450 0.542342 0.689279 -21.00000 0.03201 0.01973 = 0.05496 -0.00378 -0.01210 -0.01032 C239 1 1.041562 0.487101 0.666863 -21.00000 0.03382 0.01773 = 0.04908 -0.00395 -0.01076 -0.00702 C240 1 1.129777 0.497656 0.591201 -21.00000 0.03228 0.01766 = 0.04186 -0.01122 -0.01039 -0.00334 C241 1 1.411423 0.597780 0.587359 -21.00000 0.02096 0.03018 = 0.04446 -0.00929 0.00117 -0.00066 C242 1 1.339801 0.550402 0.553639 -21.00000 0.02770 0.02691 = 0.03902 -0.01179 0.00105 -0.00033 C243 1 1.269086 0.491242 0.597582 -21.00000 0.02710 0.01941 = 0.04070 -0.01106 -0.00646 -0.00172 C244 1 1.409325 0.583928 0.663580 -21.00000 0.01742 0.03363 = 0.05212 -0.00447 -0.01143 0.00150 C245 1 1.365614 0.760238 0.681684 -21.00000 0.01973 0.03252 = 0.05018 -0.00884 -0.00759 -0.00793 C246 1 1.367781 0.774784 0.602050 -21.00000 0.02350 0.03492 = 0.05225 -0.00971 0.00142 -0.01104 C247 1 1.390232 0.695326 0.555909 -21.00000 0.02179 0.03341 = 0.04783 -0.00811 0.00512 -0.00610 C248 1 1.385956 0.666937 0.711763 -21.00000 0.01774 0.03636 = 0.05553 -0.00767 -0.01656 -0.00001 C249 1 1.192758 0.739674 0.829868 -21.00000 0.02987 0.02893 = 0.03929 -0.00212 -0.02135 -0.00702 C251 1 1.256174 0.847239 0.725948 -21.00000 0.02000 0.02767 = 0.04357 -0.00514 -0.00328 -0.01333 C252 1 1.297587 0.656451 0.787482 -21.00000 0.02935 0.03261 = 0.04973 -0.00374 -0.02371 -0.00110 C253 1 1.131766 0.564474 0.827085 -21.00000 0.03563 0.02491 = 0.04047 0.00284 -0.01433 -0.00352 C254 1 1.022367 0.651398 0.871361 -21.00000 0.03798 0.03138 = 0.03856 -0.00164 -0.01515 -0.00661 C256 1 1.266448 0.566899 0.786085 -21.00000 0.03437 0.02647 = 0.04393 0.00350 -0.01455 0.00145 C257 1 1.266877 0.476776 0.677224 -21.00000 0.02832 0.01884 = 0.04498 -0.00421 -0.01232 -0.00009 C258 1 1.126240 0.474215 0.720035 -21.00000 0.03307 0.01576 = 0.04697 -0.00061 -0.01288 -0.00421 C259 1 1.060134 0.517096 0.793363 -21.00000 0.03984 0.02069 = 0.04588 0.00306 -0.01199 -0.00567 C260 1 1.335397 0.522079 0.709489 -21.00000 0.02781 0.02533 = 0.04613 -0.00018 -0.01412 0.00283 PART 3 AFIX 6 C401 1 0.285409 0.520255 0.966240 51.00000 60.04000 AFIX 5 C402 1 0.340463 0.596346 0.957625 51.00000 60.04000 C403 1 0.483239 0.578956 0.914598 51.00000 60.04000 C404 1 0.570759 0.485719 0.880220 51.00000 60.04000 C405 1 0.515438 0.409792 0.888864 51.00000 60.04000 C406 1 0.372777 0.426875 0.931904 51.00000 60.04000 CL2 4 0.109193 0.541568 1.019358 51.00000 0.05820 0.12155 = 0.05933 0.05740 -0.02508 -0.03187 H401 8 0.272544 0.670334 0.984482 51.00000 60.04000 H402 8 0.526863 0.638942 0.907741 51.00000 60.04000 H403 8 0.683413 0.472103 0.846261 51.00000 60.04000 H404 8 0.584501 0.336116 0.861752 51.00000 60.04000 H405 8 0.330413 0.366287 0.938304 51.00000 60.04000 PART 4 AFIX 6 C501 1 0.310686 0.514321 0.957971 31.00000 60.04000 AFIX 5 C502 1 0.268847 0.605945 0.994686 31.00000 60.04000 C503 1 0.363185 0.658086 0.978264 31.00000 60.04000 C504 1 0.498985 0.618750 0.925148 31.00000 60.04000 C505 1 0.540494 0.527178 0.888465 31.00000 60.04000 C506 1 0.446560 0.474778 0.904784 31.00000 60.04000 CL3 4 0.194468 0.449842 0.978182 31.00000 60.04000 H501 8 0.161974 0.637804 1.036787 31.00000 60.04000 H502 8 0.330265 0.730388 1.007215 31.00000 60.04000 H503 8 0.573266 0.660010 0.912242 31.00000 60.04000 H504 8 0.647748 0.496100 0.846540 31.00000 60.04000 H505 8 0.480645 0.402586 0.875455 31.00000 60.04000 AFIX 0 HKLF 4 REM 5-6LiC61Ph2NTf2 100K REM R1 = 0.0653 for 5178 Fo > 4sig(Fo) and 0.0660 for all 5287 data REM 1107 parameters refined using 2743 restraints END WGHT 0.1294 0.2335 REM Highest difference peak 0.725, deepest hole -0.396, 1-sigma level 0.068 Q1 1 0.2971 0.4820 1.0313 11.00000 0.05 0.72 Q2 1 0.2403 0.5808 1.0558 11.00000 0.05 0.70 Q3 1 0.6016 0.5803 0.9515 11.00000 0.05 0.68 Q4 1 0.6802 0.4008 0.8912 11.00000 0.05 0.58 Q5 1 0.5413 0.5518 0.8987 11.00000 0.05 0.53 Q6 1 0.1435 0.4794 0.9896 11.00000 0.05 0.47 Q7 1 0.5563 0.4704 0.8710 11.00000 0.05 0.44 Q8 1 0.2013 0.5394 1.0125 11.00000 0.05 0.43 Q9 1 0.7288 0.7837 0.6043 11.00000 0.05 0.32 Q10 1 0.8758 0.6916 0.8502 11.00000 0.05 0.31 Q11 1 0.6967 0.7014 0.7301 11.00000 0.05 0.31 Q12 1 0.6413 0.8810 0.7019 11.00000 0.05 0.30 Q13 1 0.5578 0.0908 0.5867 11.00000 0.05 0.29 Q14 1 1.4039 0.7399 0.6145 11.00000 0.05 0.29 Q15 1 0.4998 0.4689 0.9809 11.00000 0.05 0.29 Q16 1 1.3954 0.7147 0.6958 11.00000 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