#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:25:46 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257366 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557459.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557459 loop_ _publ_author_name 'Tezuka, Noriyuki' 'Hirano, Keiichi' 'Peel, Andrew J.' 'Wheatley, Andrew E. H.' 'Miyamoto, Kazunori' 'Uchiyama, Masanobu' _publ_section_title ; Lipshutz-type bis(amido)argentates for directed ortho argentation ; _journal_issue 7 _journal_name_full 'Chemical Science' _journal_page_first 1855 _journal_page_last 1861 _journal_paper_doi 10.1039/C9SC06060J _journal_volume 11 _journal_year 2020 _chemical_formula_moiety 'C44 H72 Ag2 Li2 N4 O2, 2(C6 H6)' _chemical_formula_sum 'C56 H84 Ag2 Li2 N4 O2' _chemical_formula_weight 1076.90 _chemical_properties_physical Air-sensitive,Moisture-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-10-18 _audit_creation_method ; Olex2 1.2-ac3 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2019-10-18 deposited with the CCDC. 2020-01-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.316(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.3743(2) _cell_length_b 18.2477(2) _cell_length_c 22.9463(3) _cell_measurement_reflns_used 16970 _cell_measurement_temperature 93 _cell_measurement_theta_max 75.9880 _cell_measurement_theta_min 3.3680 _cell_volume 5449.49(13) _computing_cell_refinement 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 93 _diffrn_detector 'Rigaku HyPix-6000 area detector' _diffrn_detector_area_resol_mean 10.0 _diffrn_detector_type 'HPC area detector' _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _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 -63.00 -38.00 0.50 0.80 -- -39.82 4.00 -81.00 50 2 \w -64.00 -3.00 0.50 2.72 -- -84.50 30.00 0.00 122 3 \w -64.00 -39.00 0.50 0.80 -- -39.82 -4.00 101.00 50 4 \w -13.00 13.00 0.50 0.80 -- 39.82 -4.00 101.00 52 5 \w 79.00 104.00 0.50 2.72 -- 113.69 -4.00 101.00 50 6 \w 50.00 79.00 0.50 2.72 -- 113.69 -45.00 30.00 58 7 \w 59.00 108.00 0.50 2.72 -- 113.69 -94.00 30.00 98 8 \w 88.00 117.00 0.50 2.72 -- 113.69-125.00 0.00 58 9 \w 76.00 117.00 0.50 2.72 -- 113.69-125.00 60.00 82 10 \w 37.00 126.00 0.50 0.80 -- 39.82-178.00 150.00 178 11 \w 34.00 102.00 0.50 2.72 -- 113.69 -94.00 120.00 136 12 \w 36.00 71.00 0.50 2.72 -- 113.69-125.00 0.00 70 13 \w 37.00 63.00 0.50 2.72 -- 113.69-125.00 60.00 52 14 \w 42.00 94.00 0.50 2.72 -- 113.69 -94.00 90.00 104 15 \w 39.00 77.00 0.50 2.72 -- 113.69 -45.00 120.00 76 16 \w 31.00 68.00 0.50 2.72 -- 113.69 -30.00 90.00 74 17 \w 32.00 69.00 0.50 2.72 -- 113.69 -30.00 0.00 74 18 \w 45.00 79.00 0.50 2.72 -- 113.69 -45.00 -60.00 68 19 \w 36.00 70.00 0.50 2.72 -- 113.69 -45.00 -30.00 68 20 \w 34.00 178.00 0.50 2.72 -- 113.69 4.00 -81.00 288 21 \w 92.00 125.00 0.50 0.80 -- 39.82 4.00 -81.00 66 22 \w 36.00 79.00 0.50 2.72 -- 113.69 -45.00 0.00 86 23 \w 3.00 90.00 0.50 0.80 -- 39.82 4.00 -81.00 174 24 \w 40.00 120.00 0.50 0.80 -- 39.82 178.00 -60.00 160 25 \w -98.00 -72.00 0.50 0.80 -- -39.82 4.00 -81.00 52 26 \w -108.00 -83.00 0.50 2.72 -- -84.50 4.00 -81.00 50 27 \w -170.00 -1.00 0.50 2.72 -- -84.50 -4.00 101.00 338 28 \w -113.00 -33.00 0.50 2.72 -- -84.50 61.00 90.00 160 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy-S' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0902358000 _diffrn_orient_matrix_UB_12 0.0071937000 _diffrn_orient_matrix_UB_13 -0.0308937000 _diffrn_orient_matrix_UB_21 -0.0761175000 _diffrn_orient_matrix_UB_22 -0.0004117000 _diffrn_orient_matrix_UB_23 -0.0616588000 _diffrn_orient_matrix_UB_31 -0.0080715000 _diffrn_orient_matrix_UB_32 0.0841469000 _diffrn_orient_matrix_UB_33 0.0023577000 _diffrn_radiation_monochromator 'multi-layer mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0334 _diffrn_reflns_av_unetI/netI 0.0246 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 37918 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.247 _diffrn_reflns_theta_min 3.128 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type PhotonJet-S _exptl_absorpt_coefficient_mu 6.078 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.325 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear brownish colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier brownish _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.313 _exptl_crystal_description prism _exptl_crystal_F_000 2264 _exptl_crystal_preparation '4C in benzene' _exptl_crystal_size_max 0.296 _exptl_crystal_size_mid 0.258 _exptl_crystal_size_min 0.186 _refine_diff_density_max 0.921 _refine_diff_density_min -0.707 _refine_diff_density_rms 0.079 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.131 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 611 _refine_ls_number_reflns 9918 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.131 _refine_ls_R_factor_all 0.0397 _refine_ls_R_factor_gt 0.0362 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+6.6478P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0944 _refine_ls_wR_factor_ref 0.0963 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9060 _reflns_number_total 9918 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL exp_334_a.res in P2(1)/c exp_334.res created by SHELXL-2018/1 at 11:35:33 on 18-Oct-2019 REM Old TITL REM SHELXT solution in P2(1)/c REM R1 0.080, Rweak 0.002, Alpha 0.069, Orientation as input REM Formula found by SHELXT: C56 Ag2 Li2 N4 O2 CELL 1.54184 13.3743 18.2477 22.9463 90 103.316 90 ZERR 4 0.0002 0.0002 0.0003 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Ag Li N O UNIT 224 344 8 8 16 8 L.S. 10 PLAN 20 TEMP -180.15 BOND $H list 4 fmap 2 acta OMIT 4 7 3 OMIT 4 3 3 OMIT 4 11 5 OMIT -4 5 11 OMIT -4 13 13 OMIT -4 11 9 OMIT -4 15 11 OMIT -4 3 1 OMIT -14 8 11 OMIT -4 7 5 OMIT -4 5 3 OMIT 4 5 5 OMIT -14 6 11 OMIT 4 11 3 OMIT -4 7 13 OMIT -4 3 3 OMIT -11 15 3 OMIT 4 5 1 OMIT -4 1 13 OMIT -4 11 19 OMIT -4 11 7 OMIT -4 5 5 OMIT -4 15 13 OMIT 4 9 3 OMIT -5 13 12 OMIT 4 9 7 REM REM REM WGHT 0.042300 6.647800 FVAR 0.18044 AG01 3 0.559296 0.750133 0.497904 11.00000 0.02320 0.01616 = 0.01267 -0.00001 0.00393 0.00053 AG02 3 0.294640 0.748532 0.504860 11.00000 0.01843 0.01408 = 0.01624 0.00211 0.00337 0.00026 O003 6 0.478041 0.843303 0.364183 11.00000 0.01954 0.01634 = 0.02449 0.00109 0.00836 0.00334 O004 6 0.599888 0.660090 0.636499 11.00000 0.01880 0.01758 = 0.03185 0.00450 0.00484 -0.00104 N005 5 0.254690 0.796669 0.418155 11.00000 0.01598 0.01416 = 0.01657 0.00094 0.00314 0.00042 N006 5 0.334343 0.700940 0.591855 11.00000 0.01907 0.01255 = 0.01648 0.00125 0.00462 -0.00050 N007 5 0.766566 0.669387 0.631220 11.00000 0.01819 0.01682 = 0.01649 -0.00009 0.00112 0.00048 N008 5 0.646033 0.840134 0.360878 11.00000 0.01952 0.01188 = 0.01777 0.00084 0.00535 0.00253 C009 1 0.601336 0.809619 0.578586 11.00000 0.01928 0.02039 = 0.01587 0.00005 0.00498 -0.00312 C00A 1 0.548475 0.725326 0.363233 11.00000 0.01501 0.01347 = 0.02008 0.00050 0.00413 0.00030 C00B 1 0.545308 0.686137 0.310782 11.00000 0.02062 0.02226 = 0.01721 -0.00006 0.00547 0.00283 AFIX 43 H00B 2 0.559079 0.709965 0.276658 11.00000 -1.20000 AFIX 0 C00C 1 0.676242 0.698801 0.634396 11.00000 0.02023 0.01804 = 0.01333 0.00237 0.00329 0.00223 C00D 1 0.743404 0.798740 0.368569 11.00000 0.01898 0.01593 = 0.02213 0.00192 0.00633 0.00210 AFIX 13 H00D 2 0.726115 0.745431 0.368683 11.00000 -1.20000 AFIX 0 C00E 1 0.508271 0.617772 0.411498 11.00000 0.02386 0.01699 = 0.02338 0.00426 0.00866 0.00233 AFIX 43 H00E 2 0.496182 0.593177 0.445715 11.00000 -1.20000 AFIX 0 C00F 1 0.557229 0.807585 0.362689 11.00000 0.02052 0.01739 = 0.01179 0.00035 0.00393 0.00126 C00G 1 0.372164 0.584968 0.549954 11.00000 0.03309 0.01428 = 0.02063 -0.00095 0.00203 0.00115 AFIX 137 H00A 2 0.351314 0.605526 0.509514 11.00000 -1.50000 H00C 2 0.359166 0.532070 0.548407 11.00000 -1.50000 H00F 2 0.445583 0.594003 0.566001 11.00000 -1.50000 AFIX 0 C00H 1 0.580296 0.885066 0.580022 11.00000 0.02150 0.01864 = 0.01816 0.00274 0.00383 0.00034 AFIX 43 H00H 2 0.542176 0.907698 0.544529 11.00000 -1.20000 AFIX 0 C00I 1 0.530516 0.693115 0.415694 11.00000 0.02000 0.01801 = 0.01746 -0.00098 0.00546 0.00138 C00J 1 -0.052120 0.579222 0.442273 11.00000 0.03674 0.02241 = 0.02402 0.00137 0.00420 -0.00529 AFIX 43 H3AA 2 -0.028748 0.588758 0.483892 11.00000 -1.20000 AFIX 0 C00K 1 0.233316 0.876340 0.421789 11.00000 0.02443 0.01440 = 0.01905 0.00187 0.00598 0.00207 C00L 1 0.332295 0.911680 0.457834 11.00000 0.03348 0.01497 = 0.02025 -0.00168 0.00704 -0.00241 AFIX 137 H00G 2 0.348314 0.892002 0.498670 11.00000 -1.50000 H00I 2 0.322934 0.964866 0.459217 11.00000 -1.50000 H00J 2 0.388939 0.900776 0.438669 11.00000 -1.50000 AFIX 0 C00M 1 0.694642 0.823084 0.684132 11.00000 0.02139 0.02256 = 0.01627 0.00169 0.00097 -0.00050 AFIX 43 H00M 2 0.734517 0.801490 0.719613 11.00000 -1.20000 AFIX 0 C00N 1 0.338734 0.709212 0.700339 11.00000 0.03428 0.02988 = 0.01951 -0.00048 0.01229 -0.00155 AFIX 23 H00K 2 0.414678 0.711546 0.712151 11.00000 -1.20000 H00L 2 0.311451 0.737160 0.730262 11.00000 -1.20000 AFIX 0 C00O 1 0.777960 0.588414 0.627651 11.00000 0.02260 0.01778 = 0.02228 -0.00222 0.00353 0.00557 AFIX 13 H00O 2 0.850208 0.579293 0.624411 11.00000 -1.20000 AFIX 0 C00P 1 0.855884 0.714932 0.626776 11.00000 0.01783 0.02345 = 0.01977 0.00040 0.00556 -0.00006 AFIX 13 H00P 2 0.833392 0.767272 0.625761 11.00000 -1.20000 AFIX 0 C00Q 1 0.521885 0.612052 0.308784 11.00000 0.02448 0.02119 = 0.02219 -0.00817 0.00431 0.00085 AFIX 43 H00Q 2 0.518583 0.584836 0.273097 11.00000 -1.20000 AFIX 0 C00R 1 0.661210 0.780590 0.632580 11.00000 0.01334 0.01831 = 0.01940 0.00085 0.00613 -0.00129 C00S 1 0.582928 0.952816 0.302521 11.00000 0.03168 0.02081 = 0.03081 0.00917 0.00801 0.00323 AFIX 137 H00N 2 0.596031 0.927222 0.267477 11.00000 -1.50000 H00R 2 0.597234 1.005186 0.299569 11.00000 -1.50000 H00S 2 0.510879 0.946120 0.304062 11.00000 -1.50000 AFIX 0 C00T 1 0.669492 0.896479 0.683265 11.00000 0.02240 0.02138 = 0.01857 -0.00560 0.00270 -0.00268 AFIX 43 H00T 2 0.690922 0.925443 0.718325 11.00000 -1.20000 AFIX 0 C00U 1 0.612473 0.927888 0.630662 11.00000 0.02185 0.01247 = 0.02659 -0.00009 0.00810 -0.00104 AFIX 43 H00U 2 0.595745 0.978543 0.629573 11.00000 -1.20000 AFIX 0 C00V 1 0.310294 0.621406 0.590512 11.00000 0.02260 0.01530 = 0.02131 0.00226 0.00325 -0.00206 C00W 1 0.794911 0.811675 0.316727 11.00000 0.02492 0.02801 = 0.02424 -0.00271 0.01048 0.00266 AFIX 137 H00V 2 0.743630 0.807673 0.278731 11.00000 -1.50000 H00W 2 0.848766 0.774912 0.317933 11.00000 -1.50000 H00X 2 0.825456 0.860756 0.320181 11.00000 -1.50000 AFIX 0 C00X 1 0.652286 0.921618 0.359166 11.00000 0.02139 0.01277 = 0.02734 0.00279 0.00861 -0.00101 AFIX 13 H00Y 2 0.724320 0.933666 0.357080 11.00000 -1.20000 AFIX 0 C00Y 1 0.304875 0.629811 0.700855 11.00000 0.03626 0.02909 = 0.02292 0.00609 0.01145 -0.00223 AFIX 23 H00Z 2 0.228946 0.626985 0.691978 11.00000 -1.20000 H 2 0.332417 0.608067 0.740862 11.00000 -1.20000 AFIX 0 C00Z 1 0.635458 0.957400 0.416053 11.00000 0.03140 0.01905 = 0.03150 -0.00689 0.00668 0.00004 AFIX 137 H00 2 0.565367 0.947335 0.420043 11.00000 -1.50000 HA 2 0.645409 1.010460 0.413963 11.00000 -1.50000 HB 2 0.684761 0.937446 0.450782 11.00000 -1.50000 AFIX 0 C010 1 0.122434 0.870641 0.315389 11.00000 0.02847 0.02714 = 0.02214 0.00716 0.00220 0.00353 AFIX 23 H01A 2 0.111638 0.892640 0.274980 11.00000 -1.20000 H01B 2 0.057536 0.874777 0.328942 11.00000 -1.20000 AFIX 0 C011 1 0.152324 0.790241 0.313064 11.00000 0.02676 0.02652 = 0.01966 0.00002 -0.00214 -0.00282 AFIX 23 H01C 2 0.213067 0.786613 0.295408 11.00000 -1.20000 H01D 2 0.095164 0.763452 0.286508 11.00000 -1.20000 AFIX 0 C012 1 0.503230 0.577812 0.359464 11.00000 0.02579 0.01189 = 0.03267 -0.00217 0.00599 0.00061 AFIX 43 H012 2 0.487044 0.527067 0.358412 11.00000 -1.20000 AFIX 0 C013 1 0.816087 0.816040 0.428519 11.00000 0.02396 0.03358 = 0.02202 0.00343 0.00371 0.00316 AFIX 137 H01E 2 0.840051 0.866774 0.428345 11.00000 -1.50000 H01F 2 0.875127 0.782754 0.435029 11.00000 -1.50000 H01G 2 0.779837 0.809720 0.460748 11.00000 -1.50000 AFIX 0 C014 1 0.765786 0.549763 0.684398 11.00000 0.03670 0.01973 = 0.02891 0.00507 0.00755 0.00709 AFIX 137 H01H 2 0.815835 0.569483 0.718906 11.00000 -1.50000 H01I 2 0.777575 0.497106 0.680901 11.00000 -1.50000 H01J 2 0.696111 0.557818 0.689919 11.00000 -1.50000 AFIX 0 C015 1 0.208150 0.911098 0.358727 11.00000 0.02801 0.01857 = 0.02134 0.00348 0.00594 0.00212 AFIX 23 H01K 2 0.187427 0.962768 0.361851 11.00000 -1.20000 H01L 2 0.270737 0.910835 0.342608 11.00000 -1.20000 AFIX 0 C016 1 0.301306 0.745331 0.638135 11.00000 0.02579 0.01965 = 0.02196 0.00129 0.01180 0.00018 C017 1 0.177379 0.753197 0.375288 11.00000 0.02037 0.01948 = 0.02038 0.00020 0.00149 -0.00302 C018 1 -0.148244 0.604143 0.411672 11.00000 0.03201 0.01939 = 0.03768 0.00030 0.01510 0.00227 AFIX 43 H018 2 -0.190635 0.630632 0.432292 11.00000 -1.20000 AFIX 0 C019 1 0.345113 0.587931 0.653663 11.00000 0.02708 0.01792 = 0.02318 0.00416 0.00380 -0.00223 AFIX 23 H01M 2 0.320877 0.536579 0.652602 11.00000 -1.20000 H01N 2 0.421138 0.587274 0.665209 11.00000 -1.20000 AFIX 0 C01A 1 0.890092 0.700446 0.569103 11.00000 0.03254 0.03442 = 0.02307 0.00328 0.01120 -0.00122 AFIX 137 H01O 2 0.919959 0.651256 0.570486 11.00000 -1.50000 H01P 2 0.941644 0.736876 0.564633 11.00000 -1.50000 H01Q 2 0.830731 0.703863 0.534998 11.00000 -1.50000 AFIX 0 C01B 1 -0.181617 0.590163 0.351227 11.00000 0.02449 0.02607 = 0.03500 0.00312 0.00306 0.00471 AFIX 43 H4AA 2 -0.247183 0.607107 0.330196 11.00000 -1.20000 AFIX 0 C01C 1 0.148347 0.895545 0.454793 11.00000 0.03308 0.02326 = 0.02901 0.00364 0.01534 0.00835 AFIX 137 H01R 2 0.081104 0.882804 0.429433 11.00000 -1.50000 H01S 2 0.150455 0.948160 0.463555 11.00000 -1.50000 H01T 2 0.159555 0.867859 0.492338 11.00000 -1.50000 AFIX 0 C01D 1 0.943445 0.705709 0.681778 11.00000 0.02243 0.04631 = 0.02171 -0.00015 0.00221 -0.00626 AFIX 137 H01U 2 0.917925 0.714314 0.717946 11.00000 -1.50000 H01V 2 0.997935 0.741040 0.680180 11.00000 -1.50000 H01W 2 0.970912 0.655829 0.682661 11.00000 -1.50000 AFIX 0 C01E 1 -0.024748 0.526625 0.351755 11.00000 0.03166 0.03194 = 0.03177 0.00383 0.00911 0.01056 AFIX 43 H5AA 2 0.017423 0.499774 0.331224 11.00000 -1.20000 AFIX 0 C01F 1 0.095793 0.954225 0.602945 11.00000 0.03926 0.02404 = 0.04422 -0.00468 0.01966 -0.00306 AFIX 43 H8AA 2 0.146212 0.970582 0.582750 11.00000 -1.20000 AFIX 0 C01G 1 0.708704 0.556198 0.571370 11.00000 0.03640 0.02134 = 0.02857 -0.00640 0.00295 0.00033 AFIX 137 H01X 2 0.636761 0.560502 0.573846 11.00000 -1.50000 H01Y 2 0.725849 0.504412 0.567884 11.00000 -1.50000 HC 2 0.718947 0.582952 0.536172 11.00000 -1.50000 AFIX 0 C01H 1 0.009254 0.540708 0.412281 11.00000 0.02463 0.02727 = 0.03043 0.00762 0.00261 0.00102 AFIX 43 H6AA 2 0.074923 0.523848 0.433222 11.00000 -1.20000 AFIX 0 C01I 1 0.354830 0.820104 0.640477 11.00000 0.03356 0.01836 = 0.02671 -0.00689 0.01301 -0.00540 AFIX 137 H01Z 2 0.429484 0.813087 0.650636 11.00000 -1.50000 HD 2 0.335009 0.850870 0.670968 11.00000 -1.50000 HE 2 0.334148 0.844061 0.601322 11.00000 -1.50000 AFIX 0 C01J 1 0.116146 0.955697 0.664629 11.00000 0.04001 0.02926 = 0.04096 -0.01157 0.01322 -0.00677 AFIX 43 H9AA 2 0.180671 0.973091 0.686832 11.00000 -1.20000 AFIX 0 C01K 1 0.002122 0.928975 0.570540 11.00000 0.04490 0.02332 = 0.03519 0.00099 0.00997 0.00606 AFIX 43 H0BA 2 -0.011525 0.927228 0.528061 11.00000 -1.20000 AFIX 0 C01L 1 0.042815 0.931884 0.694496 11.00000 0.05165 0.03084 = 0.03938 -0.00874 0.02136 -0.00915 AFIX 43 H1BA 2 0.057322 0.932160 0.737018 11.00000 -1.20000 AFIX 0 C01M 1 -0.119930 0.551501 0.321024 11.00000 0.03724 0.03713 = 0.02338 0.00146 0.00178 0.00873 AFIX 43 H7AA 2 -0.142997 0.542142 0.279360 11.00000 -1.20000 AFIX 0 C01N 1 0.225769 0.678780 0.368322 11.00000 0.02779 0.01906 = 0.02996 -0.00634 -0.00256 -0.00193 AFIX 137 H01 2 0.287314 0.685841 0.352626 11.00000 -1.50000 HF 2 0.176277 0.648323 0.340479 11.00000 -1.50000 HG 2 0.244745 0.654459 0.407395 11.00000 -1.50000 AFIX 0 C01O 1 0.076588 0.737983 0.395123 11.00000 0.02098 0.02839 = 0.03220 0.00426 0.00245 -0.00500 AFIX 137 H0AA 2 0.092683 0.718355 0.435975 11.00000 -1.50000 HH 2 0.035359 0.702240 0.367925 11.00000 -1.50000 HI 2 0.037748 0.783696 0.394057 11.00000 -1.50000 AFIX 0 C01P 1 0.196131 0.602131 0.563566 11.00000 0.02583 0.01948 = 0.03190 0.00330 -0.00276 -0.00685 AFIX 137 H1AA 2 0.154486 0.616626 0.591638 11.00000 -1.50000 HJ 2 0.189500 0.549223 0.556382 11.00000 -1.50000 HK 2 0.172228 0.628357 0.525641 11.00000 -1.50000 AFIX 0 C01Q 1 -0.071877 0.906216 0.599916 11.00000 0.03238 0.02460 = 0.05322 -0.00419 0.00855 0.00246 AFIX 43 H2BA 2 -0.136685 0.889523 0.577554 11.00000 -1.20000 AFIX 0 C01R 1 -0.051695 0.907722 0.661686 11.00000 0.04133 0.02762 = 0.05783 -0.00506 0.02723 -0.00665 AFIX 43 H3BA 2 -0.102709 0.892162 0.681740 11.00000 -1.20000 AFIX 0 C01S 1 0.185312 0.760529 0.626236 11.00000 0.03185 0.02419 = 0.03817 0.00142 0.01802 0.00283 AFIX 137 H2AA 2 0.161173 0.780283 0.585716 11.00000 -1.50000 HL 2 0.171991 0.796184 0.655479 11.00000 -1.50000 HM 2 0.148822 0.714809 0.629926 11.00000 -1.50000 AFIX 0 LI1T 4 0.389881 0.783694 0.400420 11.00000 0.01990 0.02069 = 0.02755 0.00219 0.00751 -0.00060 LI1U 4 0.480816 0.715156 0.600256 11.00000 0.01955 0.02449 = 0.02656 0.00322 0.00874 -0.00275 HKLF 4 REM exp_334_a.res in P2(1)/c REM R1 = 0.0362 for 9060 Fo > 4sig(Fo) and 0.0397 for all 9918 data REM 611 parameters refined using 0 restraints END WGHT 0.0427 6.5824 REM Highest difference peak 0.921, deepest hole -0.707, 1-sigma level 0.079 Q1 1 0.5599 0.8024 0.4989 11.00000 0.05 0.92 Q2 1 0.2479 0.7523 0.5277 11.00000 0.05 0.91 Q3 1 0.5590 0.6978 0.4982 11.00000 0.05 0.82 Q4 1 0.2945 0.8011 0.5054 11.00000 0.05 0.79 Q5 1 0.2997 0.6969 0.5011 11.00000 0.05 0.79 Q6 1 0.5057 0.7278 0.5071 11.00000 0.05 0.74 Q7 1 0.6177 0.7782 0.4856 11.00000 0.05 0.66 Q8 1 0.6041 0.7580 0.4683 11.00000 0.05 0.63 Q9 1 0.3404 0.7254 0.4832 11.00000 0.05 0.62 Q10 1 0.3460 0.7764 0.4871 11.00000 0.05 0.60 Q11 1 0.1670 0.7486 0.5047 11.00000 0.05 0.53 Q12 1 0.6854 0.7531 0.4985 11.00000 0.05 0.52 Q13 1 0.5073 0.7712 0.5116 11.00000 0.05 0.50 Q14 1 0.6751 0.7435 0.6347 11.00000 0.05 0.47 Q15 1 0.9000 0.7574 0.4971 11.00000 0.05 0.44 Q16 1 0.9614 0.7477 0.5022 11.00000 0.05 0.44 Q17 1 0.6953 0.8202 0.3664 11.00000 0.05 0.37 Q18 1 0.2371 0.8345 0.4207 11.00000 0.05 0.36 Q19 1 0.5004 0.7118 0.4404 11.00000 0.05 0.36 Q20 1 0.4329 0.7518 0.5108 11.00000 0.05 0.35 REM The information below was added by Olex2. REM REM R1 = 0.0362 for 9060 Fo > 4sig(Fo) and 0.0397 for all 38716 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.92, deepest hole -0.71 REM Mean Shift 0, Max Shift 0.002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0397 REM R1_gt = 0.0362 REM wR_ref = 0.0963 REM GOOF = 1.131 REM Shift_max = 0.002 REM Shift_mean = 0 REM Reflections_all = 38716 REM Reflections_gt = 9060 REM Parameters = n/a REM Hole = -0.71 REM Peak = 0.92 REM Flack = n/a ; _cod_data_source_file c9sc06060j2.cif _cod_data_source_block exp_334 _cod_depositor_comments 'Adding full bibliography for 1557456--1557459.cif.' _cod_database_code 1557459 _shelx_shelxl_version_number 2018/1 _chemical_oxdiff_formula 'C23 H36 Ag N3 O1 Li2 ' _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. ; _reflns_odcompleteness_completeness 99.66 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 68.13 _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.a Ternary CH refined with riding coordinates: C00D(H00D), C00O(H00O), C00P(H00P), C00X(H00Y) 2.b Secondary CH2 refined with riding coordinates: C00N(H00K,H00L), C00Y(H00Z,H), C010(H01A,H01B), C011(H01C,H01D), C015(H01K, H01L), C019(H01M,H01N) 2.c Aromatic/amide H refined with riding coordinates: C00B(H00B), C00E(H00E), C00H(H00H), C00J(H3AA), C00M(H00M), C00Q(H00Q), C00T(H00T), C00U(H00U), C012(H012), C018(H018), C01B(H4AA), C01E(H5AA), C01F(H8AA), C01H(H6AA), C01J(H9AA), C01K(H0BA), C01L(H1BA), C01M(H7AA), C01Q(H2BA), C01R(H3BA) 2.d Idealised Me refined as rotating group: C00G(H00A,H00C,H00F), C00L(H00G,H00I,H00J), C00S(H00N,H00R,H00S), C00W(H00V, H00W,H00X), C00Z(H00,HA,HB), C013(H01E,H01F,H01G), C014(H01H,H01I,H01J), C01A(H01O,H01P,H01Q), C01C(H01R,H01S,H01T), C01D(H01U,H01V,H01W), C01G(H01X, H01Y,HC), C01I(H01Z,HD,HE), C01N(H01,HF,HG), C01O(H0AA,HH,HI), C01P(H1AA,HJ, HK), C01S(H2AA,HL,HM) ; _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 2.451 _oxdiff_exptl_absorpt_empirical_full_min 0.505 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' 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 Ag01 Ag 0.55930(2) 0.75013(2) 0.49790(2) 0.01737(7) Uani 1 1 d . . . . . Ag02 Ag 0.29464(2) 0.74853(2) 0.50486(2) 0.01635(7) Uani 1 1 d . . . . . O003 O 0.47804(13) 0.84330(9) 0.36418(8) 0.0196(4) Uani 1 1 d . . . . . O004 O 0.59989(14) 0.66009(10) 0.63650(8) 0.0229(4) Uani 1 1 d . . . . . N005 N 0.25469(15) 0.79667(11) 0.41816(9) 0.0157(4) Uani 1 1 d . . . . . N006 N 0.33434(16) 0.70094(11) 0.59186(9) 0.0159(4) Uani 1 1 d . . . . . N007 N 0.76657(16) 0.66939(11) 0.63122(9) 0.0176(4) Uani 1 1 d . . . . . N008 N 0.64603(16) 0.84013(11) 0.36088(9) 0.0162(4) Uani 1 1 d . . . . . C009 C 0.60134(19) 0.80962(14) 0.57859(11) 0.0184(5) Uani 1 1 d . . . . . C00A C 0.54848(19) 0.72533(13) 0.36323(11) 0.0162(5) Uani 1 1 d . . . . . C00B C 0.54531(19) 0.68614(14) 0.31078(11) 0.0199(5) Uani 1 1 d . . . . . H00B H 0.559079 0.709965 0.276658 0.024 Uiso 1 1 calc R . . . . C00C C 0.67624(19) 0.69880(13) 0.63440(10) 0.0173(5) Uani 1 1 d . . . . . C00D C 0.74340(19) 0.79874(14) 0.36857(11) 0.0188(5) Uani 1 1 d . . . . . H00D H 0.726115 0.745431 0.368683 0.023 Uiso 1 1 calc R . . . . C00E C 0.5083(2) 0.61777(14) 0.41150(12) 0.0209(5) Uani 1 1 d . . . . . H00E H 0.496182 0.593177 0.445715 0.025 Uiso 1 1 calc R . . . . C00F C 0.55723(19) 0.80758(13) 0.36269(10) 0.0165(5) Uani 1 1 d . . . . . C00G C 0.3722(2) 0.58497(14) 0.54995(12) 0.0233(5) Uani 1 1 d . . . . . H00A H 0.351314 0.605526 0.509514 0.035 Uiso 1 1 calc GR . . . . H00C H 0.359166 0.532070 0.548407 0.035 Uiso 1 1 calc GR . . . . H00F H 0.445583 0.594003 0.566001 0.035 Uiso 1 1 calc GR . . . . C00H C 0.5803(2) 0.88507(14) 0.58002(11) 0.0196(5) Uani 1 1 d . . . . . H00H H 0.542176 0.907698 0.544529 0.023 Uiso 1 1 calc R . . . . C00I C 0.53052(19) 0.69312(14) 0.41569(11) 0.0183(5) Uani 1 1 d . . . . . C00J C -0.0521(2) 0.57922(15) 0.44227(13) 0.0282(6) Uani 1 1 d . . . . . H3AA H -0.028748 0.588758 0.483892 0.034 Uiso 1 1 calc R . . . . C00K C 0.2333(2) 0.87634(13) 0.42179(11) 0.0191(5) Uani 1 1 d . . . . . C00L C 0.3323(2) 0.91168(14) 0.45783(11) 0.0228(5) Uani 1 1 d . . . . . H00G H 0.348314 0.892002 0.498670 0.034 Uiso 1 1 calc GR . . . . H00I H 0.322934 0.964866 0.459217 0.034 Uiso 1 1 calc GR . . . . H00J H 0.388939 0.900776 0.438669 0.034 Uiso 1 1 calc GR . . . . C00M C 0.6946(2) 0.82308(14) 0.68413(11) 0.0206(5) Uani 1 1 d . . . . . H00M H 0.734517 0.801490 0.719613 0.025 Uiso 1 1 calc R . . . . C00N C 0.3387(2) 0.70921(16) 0.70034(12) 0.0269(6) Uani 1 1 d . . . . . H00K H 0.414678 0.711546 0.712151 0.032 Uiso 1 1 calc R . . . . H00L H 0.311451 0.737160 0.730262 0.032 Uiso 1 1 calc R . . . . C00O C 0.7780(2) 0.58841(14) 0.62765(11) 0.0212(5) Uani 1 1 d . . . . . H00O H 0.850208 0.579293 0.624411 0.025 Uiso 1 1 calc R . . . . C00P C 0.85588(19) 0.71493(14) 0.62678(11) 0.0202(5) Uani 1 1 d . . . . . H00P H 0.833392 0.767272 0.625761 0.024 Uiso 1 1 calc R . . . . C00Q C 0.5219(2) 0.61205(14) 0.30878(12) 0.0228(5) Uani 1 1 d . . . . . H00Q H 0.518583 0.584836 0.273097 0.027 Uiso 1 1 calc R . . . . C00R C 0.66121(18) 0.78059(14) 0.63258(11) 0.0166(5) Uani 1 1 d . . . . . C00S C 0.5829(2) 0.95282(15) 0.30252(13) 0.0276(6) Uani 1 1 d . . . . . H00N H 0.596031 0.927222 0.267477 0.041 Uiso 1 1 calc GR . . . . H00R H 0.597234 1.005186 0.299569 0.041 Uiso 1 1 calc GR . . . . H00S H 0.510879 0.946120 0.304062 0.041 Uiso 1 1 calc GR . . . . C00T C 0.6695(2) 0.89648(14) 0.68326(11) 0.0211(5) Uani 1 1 d . . . . . H00T H 0.690922 0.925443 0.718325 0.025 Uiso 1 1 calc R . . . . C00U C 0.6125(2) 0.92789(13) 0.63066(12) 0.0199(5) Uani 1 1 d . . . . . H00U H 0.595745 0.978543 0.629573 0.024 Uiso 1 1 calc R . . . . C00V C 0.3103(2) 0.62141(14) 0.59051(11) 0.0200(5) Uani 1 1 d . . . . . C00W C 0.7949(2) 0.81167(15) 0.31673(12) 0.0249(6) Uani 1 1 d . . . . . H00V H 0.743630 0.807673 0.278731 0.037 Uiso 1 1 calc GR . . . . H00W H 0.848766 0.774912 0.317933 0.037 Uiso 1 1 calc GR . . . . H00X H 0.825456 0.860756 0.320181 0.037 Uiso 1 1 calc GR . . . . C00X C 0.6523(2) 0.92162(13) 0.35917(12) 0.0200(5) Uani 1 1 d . . . . . H00Y H 0.724320 0.933666 0.357080 0.024 Uiso 1 1 calc R . . . . C00Y C 0.3049(2) 0.62981(16) 0.70085(12) 0.0287(6) Uani 1 1 d . . . . . H00Z H 0.228946 0.626985 0.691978 0.034 Uiso 1 1 calc R . . . . H H 0.332417 0.608067 0.740862 0.034 Uiso 1 1 calc R . . . . C00Z C 0.6355(2) 0.95740(15) 0.41605(13) 0.0274(6) Uani 1 1 d . . . . . H00 H 0.565367 0.947335 0.420043 0.041 Uiso 1 1 calc GR . . . . HA H 0.645409 1.010460 0.413963 0.041 Uiso 1 1 calc GR . . . . HB H 0.684761 0.937446 0.450782 0.041 Uiso 1 1 calc GR . . . . C010 C 0.1224(2) 0.87064(15) 0.31539(12) 0.0265(6) Uani 1 1 d . . . . . H01A H 0.111638 0.892640 0.274980 0.032 Uiso 1 1 calc R . . . . H01B H 0.057536 0.874777 0.328942 0.032 Uiso 1 1 calc R . . . . C011 C 0.1523(2) 0.79024(15) 0.31306(12) 0.0255(6) Uani 1 1 d . . . . . H01C H 0.213067 0.786613 0.295408 0.031 Uiso 1 1 calc R . . . . H01D H 0.095164 0.763452 0.286508 0.031 Uiso 1 1 calc R . . . . C012 C 0.5032(2) 0.57781(14) 0.35946(13) 0.0236(6) Uani 1 1 d . . . . . H012 H 0.487044 0.527067 0.358412 0.028 Uiso 1 1 calc R . . . . C013 C 0.8161(2) 0.81604(16) 0.42852(12) 0.0268(6) Uani 1 1 d . . . . . H01E H 0.840051 0.866774 0.428345 0.040 Uiso 1 1 calc GR . . . . H01F H 0.875127 0.782754 0.435029 0.040 Uiso 1 1 calc GR . . . . H01G H 0.779837 0.809720 0.460748 0.040 Uiso 1 1 calc GR . . . . C014 C 0.7658(2) 0.54976(15) 0.68440(13) 0.0284(6) Uani 1 1 d . . . . . H01H H 0.815835 0.569483 0.718906 0.043 Uiso 1 1 calc GR . . . . H01I H 0.777575 0.497106 0.680901 0.043 Uiso 1 1 calc GR . . . . H01J H 0.696111 0.557818 0.689919 0.043 Uiso 1 1 calc GR . . . . C015 C 0.2081(2) 0.91110(14) 0.35873(12) 0.0226(5) Uani 1 1 d . . . . . H01K H 0.187427 0.962768 0.361851 0.027 Uiso 1 1 calc R . . . . H01L H 0.270737 0.910835 0.342608 0.027 Uiso 1 1 calc R . . . . C016 C 0.3013(2) 0.74533(13) 0.63814(13) 0.0214(6) Uani 1 1 d . . . . . C017 C 0.1774(2) 0.75320(13) 0.37529(12) 0.0206(6) Uani 1 1 d . . . . . C018 C -0.1482(2) 0.60414(15) 0.41167(13) 0.0285(6) Uani 1 1 d . . . . . H018 H -0.190635 0.630632 0.432292 0.034 Uiso 1 1 calc R . . . . C019 C 0.3451(2) 0.58793(14) 0.65366(12) 0.0231(6) Uani 1 1 d . . . . . H01M H 0.320877 0.536579 0.652602 0.028 Uiso 1 1 calc R . . . . H01N H 0.421138 0.587274 0.665209 0.028 Uiso 1 1 calc R . . . . C01A C 0.8901(2) 0.70045(17) 0.56910(12) 0.0292(6) Uani 1 1 d . . . . . H01O H 0.919959 0.651256 0.570486 0.044 Uiso 1 1 calc GR . . . . H01P H 0.941644 0.736876 0.564633 0.044 Uiso 1 1 calc GR . . . . H01Q H 0.830731 0.703863 0.534998 0.044 Uiso 1 1 calc GR . . . . C01B C -0.1816(2) 0.59016(16) 0.35123(13) 0.0291(6) Uani 1 1 d . . . . . H4AA H -0.247183 0.607107 0.330196 0.035 Uiso 1 1 calc R . . . . C01C C 0.1483(2) 0.89554(15) 0.45479(13) 0.0271(6) Uani 1 1 d . . . . . H01R H 0.081104 0.882804 0.429433 0.041 Uiso 1 1 calc GR . . . . H01S H 0.150455 0.948160 0.463555 0.041 Uiso 1 1 calc GR . . . . H01T H 0.159555 0.867859 0.492338 0.041 Uiso 1 1 calc GR . . . . C01D C 0.9434(2) 0.70571(18) 0.68178(12) 0.0306(6) Uani 1 1 d . . . . . H01U H 0.917925 0.714314 0.717946 0.046 Uiso 1 1 calc GR . . . . H01V H 0.997935 0.741040 0.680180 0.046 Uiso 1 1 calc GR . . . . H01W H 0.970912 0.655829 0.682661 0.046 Uiso 1 1 calc GR . . . . C01E C -0.0247(2) 0.52662(17) 0.35176(13) 0.0315(6) Uani 1 1 d . . . . . H5AA H 0.017423 0.499774 0.331224 0.038 Uiso 1 1 calc R . . . . C01F C 0.0958(2) 0.95423(16) 0.60295(15) 0.0342(7) Uani 1 1 d . . . . . H8AA H 0.146212 0.970582 0.582750 0.041 Uiso 1 1 calc R . . . . C01G C 0.7087(2) 0.55620(15) 0.57137(13) 0.0295(6) Uani 1 1 d . . . . . H01X H 0.636761 0.560502 0.573846 0.044 Uiso 1 1 calc GR . . . . H01Y H 0.725849 0.504412 0.567884 0.044 Uiso 1 1 calc GR . . . . HC H 0.718947 0.582952 0.536172 0.044 Uiso 1 1 calc GR . . . . C01H C 0.0093(2) 0.54071(16) 0.41228(13) 0.0280(6) Uani 1 1 d . . . . . H6AA H 0.074923 0.523848 0.433222 0.034 Uiso 1 1 calc R . . . . C01I C 0.3548(2) 0.82010(14) 0.64048(12) 0.0252(6) Uani 1 1 d . . . . . H01Z H 0.429484 0.813087 0.650636 0.038 Uiso 1 1 calc GR . . . . HD H 0.335009 0.850870 0.670968 0.038 Uiso 1 1 calc GR . . . . HE H 0.334148 0.844061 0.601322 0.038 Uiso 1 1 calc GR . . . . C01J C 0.1161(3) 0.95570(17) 0.66463(15) 0.0361(7) Uani 1 1 d . . . . . H9AA H 0.180671 0.973091 0.686832 0.043 Uiso 1 1 calc R . . . . C01K C 0.0021(3) 0.92898(16) 0.57054(14) 0.0343(7) Uani 1 1 d . . . . . H0BA H -0.011525 0.927228 0.528061 0.041 Uiso 1 1 calc R . . . . C01L C 0.0428(3) 0.93188(17) 0.69450(15) 0.0389(7) Uani 1 1 d . . . . . H1BA H 0.057322 0.932160 0.737018 0.047 Uiso 1 1 calc R . . . . C01M C -0.1199(2) 0.55150(17) 0.32102(13) 0.0334(7) Uani 1 1 d . . . . . H7AA H -0.142997 0.542142 0.279360 0.040 Uiso 1 1 calc R . . . . C01N C 0.2258(2) 0.67878(15) 0.36832(13) 0.0271(6) Uani 1 1 d . . . . . H01 H 0.287314 0.685841 0.352626 0.041 Uiso 1 1 calc GR . . . . HF H 0.176277 0.648323 0.340479 0.041 Uiso 1 1 calc GR . . . . HG H 0.244745 0.654459 0.407395 0.041 Uiso 1 1 calc GR . . . . C01O C 0.0766(2) 0.73798(16) 0.39512(14) 0.0278(6) Uani 1 1 d . . . . . H0AA H 0.092683 0.718355 0.435975 0.042 Uiso 1 1 calc GR . . . . HH H 0.035359 0.702240 0.367925 0.042 Uiso 1 1 calc GR . . . . HI H 0.037748 0.783696 0.394057 0.042 Uiso 1 1 calc GR . . . . C01P C 0.1961(2) 0.60213(15) 0.56357(13) 0.0273(6) Uani 1 1 d . . . . . H1AA H 0.154486 0.616626 0.591638 0.041 Uiso 1 1 calc GR . . . . HJ H 0.189500 0.549223 0.556382 0.041 Uiso 1 1 calc GR . . . . HK H 0.172228 0.628357 0.525641 0.041 Uiso 1 1 calc GR . . . . C01Q C -0.0719(3) 0.90622(16) 0.59992(16) 0.0369(7) Uani 1 1 d . . . . . H2BA H -0.136685 0.889523 0.577554 0.044 Uiso 1 1 calc R . . . . C01R C -0.0517(3) 0.90772(17) 0.66169(16) 0.0397(8) Uani 1 1 d . . . . . H3BA H -0.102709 0.892162 0.681740 0.048 Uiso 1 1 calc R . . . . C01S C 0.1853(2) 0.76053(16) 0.62624(15) 0.0298(6) Uani 1 1 d . . . . . H2AA H 0.161173 0.780283 0.585716 0.045 Uiso 1 1 calc GR . . . . HL H 0.171991 0.796184 0.655479 0.045 Uiso 1 1 calc GR . . . . HM H 0.148822 0.714809 0.629926 0.045 Uiso 1 1 calc GR . . . . Li1T Li 0.3899(3) 0.7837(2) 0.4004(2) 0.0224(9) Uani 1 1 d . . . . . Li1U Li 0.4808(3) 0.7152(2) 0.6003(2) 0.0230(9) Uani 1 1 d . . . . . 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 Ag01 0.02320(12) 0.01616(12) 0.01267(11) -0.00001(6) 0.00393(8) 0.00053(7) Ag02 0.01843(11) 0.01408(11) 0.01624(11) 0.00211(6) 0.00337(8) 0.00026(6) O003 0.0195(9) 0.0163(8) 0.0245(9) 0.0011(7) 0.0084(7) 0.0033(7) O004 0.0188(9) 0.0176(9) 0.0318(10) 0.0045(7) 0.0048(8) -0.0010(7) N005 0.0160(10) 0.0142(10) 0.0166(10) 0.0009(8) 0.0031(8) 0.0004(8) N006 0.0191(10) 0.0126(10) 0.0165(10) 0.0012(8) 0.0046(8) -0.0005(8) N007 0.0182(10) 0.0168(10) 0.0165(10) -0.0001(8) 0.0011(8) 0.0005(8) N008 0.0195(11) 0.0119(9) 0.0178(10) 0.0008(8) 0.0054(8) 0.0025(8) C009 0.0193(12) 0.0204(12) 0.0159(12) 0.0001(10) 0.0050(10) -0.0031(10) C00A 0.0150(11) 0.0135(11) 0.0201(12) 0.0005(10) 0.0041(9) 0.0003(10) C00B 0.0206(13) 0.0223(13) 0.0172(12) -0.0001(10) 0.0055(10) 0.0028(10) C00C 0.0202(13) 0.0180(12) 0.0133(11) 0.0024(9) 0.0033(9) 0.0022(10) C00D 0.0190(12) 0.0159(12) 0.0221(12) 0.0019(10) 0.0063(10) 0.0021(10) C00E 0.0239(13) 0.0170(12) 0.0234(13) 0.0043(10) 0.0087(11) 0.0023(10) C00F 0.0205(12) 0.0174(12) 0.0118(11) 0.0003(9) 0.0039(9) 0.0013(10) C00G 0.0331(15) 0.0143(12) 0.0206(13) -0.0009(10) 0.0020(11) 0.0011(11) C00H 0.0215(13) 0.0186(12) 0.0182(12) 0.0027(10) 0.0038(10) 0.0003(10) C00I 0.0200(12) 0.0180(12) 0.0175(12) -0.0010(10) 0.0055(10) 0.0014(10) C00J 0.0367(16) 0.0224(13) 0.0240(14) 0.0014(11) 0.0042(12) -0.0053(12) C00K 0.0244(13) 0.0144(12) 0.0191(12) 0.0019(9) 0.0060(10) 0.0021(10) C00L 0.0335(15) 0.0150(12) 0.0203(13) -0.0017(10) 0.0070(11) -0.0024(11) C00M 0.0214(13) 0.0226(13) 0.0163(12) 0.0017(10) 0.0010(10) -0.0005(10) C00N 0.0343(15) 0.0299(15) 0.0195(13) -0.0005(11) 0.0123(12) -0.0015(12) C00O 0.0226(13) 0.0178(12) 0.0223(13) -0.0022(10) 0.0035(10) 0.0056(10) C00P 0.0178(12) 0.0235(13) 0.0198(12) 0.0004(10) 0.0056(10) -0.0001(10) C00Q 0.0245(13) 0.0212(13) 0.0222(13) -0.0082(10) 0.0043(11) 0.0009(11) C00R 0.0133(11) 0.0183(12) 0.0194(12) 0.0008(10) 0.0061(9) -0.0013(10) C00S 0.0317(15) 0.0208(13) 0.0308(15) 0.0092(11) 0.0080(12) 0.0032(12) C00T 0.0224(13) 0.0214(13) 0.0186(12) -0.0056(10) 0.0027(10) -0.0027(10) C00U 0.0218(13) 0.0125(11) 0.0266(13) -0.0001(10) 0.0081(11) -0.0010(10) C00V 0.0226(13) 0.0153(12) 0.0213(13) 0.0023(10) 0.0032(10) -0.0021(10) C00W 0.0249(14) 0.0280(14) 0.0242(13) -0.0027(11) 0.0105(11) 0.0027(11) C00X 0.0214(13) 0.0128(12) 0.0273(13) 0.0028(10) 0.0086(11) -0.0010(10) C00Y 0.0363(16) 0.0291(15) 0.0229(14) 0.0061(11) 0.0115(12) -0.0022(12) C00Z 0.0314(15) 0.0191(13) 0.0315(15) -0.0069(11) 0.0067(12) 0.0000(11) C010 0.0285(14) 0.0271(14) 0.0221(13) 0.0072(11) 0.0022(11) 0.0035(12) C011 0.0268(14) 0.0265(14) 0.0197(13) 0.0000(11) -0.0021(11) -0.0028(11) C012 0.0258(14) 0.0119(12) 0.0327(15) -0.0022(10) 0.0060(11) 0.0006(10) C013 0.0240(14) 0.0336(15) 0.0220(13) 0.0034(11) 0.0037(11) 0.0032(12) C014 0.0367(16) 0.0197(13) 0.0289(14) 0.0051(11) 0.0075(12) 0.0071(12) C015 0.0280(14) 0.0186(12) 0.0213(13) 0.0035(10) 0.0059(11) 0.0021(11) C016 0.0258(14) 0.0197(13) 0.0220(14) 0.0013(10) 0.0118(11) 0.0002(10) C017 0.0204(14) 0.0195(13) 0.0204(13) 0.0002(9) 0.0015(11) -0.0030(10) C018 0.0320(15) 0.0194(13) 0.0377(16) 0.0003(11) 0.0151(13) 0.0023(12) C019 0.0271(14) 0.0179(12) 0.0232(13) 0.0042(10) 0.0038(11) -0.0022(11) C01A 0.0325(15) 0.0344(15) 0.0231(14) 0.0033(12) 0.0112(12) -0.0012(13) C01B 0.0245(14) 0.0261(14) 0.0350(16) 0.0031(12) 0.0031(12) 0.0047(12) C01C 0.0331(15) 0.0233(13) 0.0290(14) 0.0036(11) 0.0153(12) 0.0084(12) C01D 0.0224(14) 0.0463(18) 0.0217(14) -0.0001(12) 0.0022(11) -0.0063(13) C01E 0.0317(16) 0.0319(15) 0.0318(16) 0.0038(12) 0.0091(13) 0.0106(13) C01F 0.0393(17) 0.0240(14) 0.0442(18) -0.0047(13) 0.0197(14) -0.0031(13) C01G 0.0364(16) 0.0213(13) 0.0286(15) -0.0064(11) 0.0030(12) 0.0003(12) C01H 0.0246(14) 0.0273(14) 0.0304(15) 0.0076(11) 0.0026(12) 0.0010(12) C01I 0.0336(15) 0.0184(13) 0.0267(14) -0.0069(10) 0.0130(12) -0.0054(11) C01J 0.0400(18) 0.0293(15) 0.0410(18) -0.0116(13) 0.0132(14) -0.0068(13) C01K 0.0449(18) 0.0233(14) 0.0352(16) 0.0010(12) 0.0100(14) 0.0061(13) C01L 0.052(2) 0.0308(16) 0.0394(17) -0.0087(13) 0.0214(16) -0.0092(15) C01M 0.0372(17) 0.0371(17) 0.0234(14) 0.0015(12) 0.0018(12) 0.0087(14) C01N 0.0278(14) 0.0191(13) 0.0300(15) -0.0063(11) -0.0026(12) -0.0019(11) C01O 0.0210(14) 0.0284(14) 0.0322(15) 0.0043(12) 0.0025(12) -0.0050(11) C01P 0.0258(14) 0.0195(13) 0.0319(15) 0.0033(11) -0.0028(12) -0.0069(11) C01Q 0.0324(16) 0.0246(15) 0.053(2) -0.0042(14) 0.0085(14) 0.0025(13) C01R 0.0413(19) 0.0276(16) 0.058(2) -0.0051(14) 0.0272(16) -0.0067(14) C01S 0.0318(17) 0.0242(14) 0.0382(17) 0.0014(12) 0.0180(14) 0.0028(12) Li1T 0.020(2) 0.021(2) 0.028(2) 0.0022(18) 0.0075(18) -0.0006(18) Li1U 0.020(2) 0.024(2) 0.027(2) 0.0032(18) 0.0087(18) -0.0027(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 6 8 -2 0.1250 9 -2 -4 0.1134 -3 -11 1 0.1039 -9 0 4 0.0613 0 12 -3 0.1574 3 0 -15 0.1195 0 -12 1 0.1212 -3 1 15 0.1034 -5 9 6 0.1620 2 11 -3 0.1543 7 2 -10 0.1308 7 -1 -10 0.1303 -1 -12 1 0.1148 -7 -1 10 0.0960 -4 5 -9 0.1293 -2 11 -2 0.1663 2 10 6 0.1684 4 2 11 0.1241 4 -4 10 0.1098 0 -11 -3 0.1176 -4 -1 -11 0.1408 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 C009 Ag01 C00I 174.73(9) . . ? C009 Ag01 Li1T 125.44(11) . . ? C009 Ag01 Li1U 57.80(11) . . ? C00I Ag01 Li1T 57.17(11) . . ? C00I Ag01 Li1U 126.78(12) . . ? Li1U Ag01 Li1T 108.42(12) . . ? N005 Ag02 N006 179.66(8) . . ? N005 Ag02 Li1T 39.98(10) . . ? N005 Ag02 Li1U 139.46(10) . . ? N006 Ag02 Li1T 140.21(10) . . ? N006 Ag02 Li1U 40.62(10) . . ? Li1U Ag02 Li1T 101.08(12) . . ? C00F O003 Li1T 108.9(2) . . ? C00C O004 Li1U 107.0(2) . . ? C00K N005 Ag02 111.17(15) . . ? C00K N005 Li1T 109.2(2) . . ? C017 N005 Ag02 112.72(15) . . ? C017 N005 C00K 116.52(19) . . ? C017 N005 Li1T 109.5(2) . . ? Li1T N005 Ag02 95.71(16) . . ? C00V N006 Ag02 111.90(15) . . ? C00V N006 Li1U 110.0(2) . . ? C016 N006 Ag02 113.44(15) . . ? C016 N006 C00V 116.75(19) . . ? C016 N006 Li1U 108.5(2) . . ? Li1U N006 Ag02 93.82(15) . . ? C00C N007 C00O 120.4(2) . . ? C00C N007 C00P 122.1(2) . . ? C00P N007 C00O 117.4(2) . . ? C00D N008 C00X 117.3(2) . . ? C00F N008 C00D 122.2(2) . . ? C00F N008 C00X 120.0(2) . . ? Ag01 C009 Li1U 76.39(13) . . ? C00H C009 Ag01 120.67(18) . . ? C00H C009 C00R 115.0(2) . . ? C00H C009 Li1U 122.1(2) . . ? C00R C009 Ag01 124.01(19) . . ? C00R C009 Li1U 80.07(18) . . ? C00B C00A C00F 119.5(2) . . ? C00B C00A C00I 123.2(2) . . ? C00B C00A Li1T 127.6(2) . . ? C00F C00A Li1T 71.07(16) . . ? C00I C00A C00F 116.9(2) . . ? C00I C00A Li1T 65.86(17) . . ? C00A C00B H00B 120.3 . . ? C00Q C00B C00A 119.4(2) . . ? C00Q C00B H00B 120.3 . . ? O004 C00C N007 122.0(2) . . ? O004 C00C C00R 117.1(2) . . ? O004 C00C Li1U 45.18(15) . . ? N007 C00C C00R 120.8(2) . . ? N007 C00C Li1U 153.9(2) . . ? C00R C00C Li1U 75.89(16) . . ? N008 C00D H00D 107.4 . . ? N008 C00D C00W 111.8(2) . . ? N008 C00D C013 111.3(2) . . ? C00W C00D H00D 107.4 . . ? C013 C00D H00D 107.4 . . ? C013 C00D C00W 111.3(2) . . ? C00I C00E H00E 118.6 . . ? C012 C00E H00E 118.6 . . ? C012 C00E C00I 122.7(2) . . ? O003 C00F N008 122.2(2) . . ? O003 C00F C00A 116.8(2) . . ? O003 C00F Li1T 44.21(15) . . ? N008 C00F C00A 121.0(2) . . ? N008 C00F Li1T 156.7(2) . . ? C00A C00F Li1T 75.94(16) . . ? H00A C00G H00C 109.5 . . ? H00A C00G H00F 109.5 . . ? H00C C00G H00F 109.5 . . ? C00V C00G H00A 109.5 . . ? C00V C00G H00C 109.5 . . ? C00V C00G H00F 109.5 . . ? C009 C00H H00H 118.4 . . ? C00U C00H C009 123.2(2) . . ? C00U C00H H00H 118.4 . . ? Ag01 C00I Li1T 76.87(13) . . ? C00A C00I Ag01 121.74(18) . . ? C00A C00I Li1T 82.74(18) . . ? C00E C00I Ag01 122.39(18) . . ? C00E C00I C00A 115.1(2) . . ? C00E C00I Li1T 120.2(2) . . ? C018 C00J H3AA 119.9 . . ? C01H C00J H3AA 119.9 . . ? C01H C00J C018 120.1(3) . . ? N005 C00K C00L 106.8(2) . . ? N005 C00K C015 110.6(2) . . ? N005 C00K C01C 115.0(2) . . ? C00L C00K C015 107.9(2) . . ? C00L C00K C01C 106.4(2) . . ? C01C C00K C015 109.9(2) . . ? C00K C00L H00G 109.5 . . ? C00K C00L H00I 109.5 . . ? C00K C00L H00J 109.5 . . ? H00G C00L H00I 109.5 . . ? H00G C00L H00J 109.5 . . ? H00I C00L H00J 109.5 . . ? C00R C00M H00M 120.1 . . ? C00T C00M H00M 120.1 . . ? C00T C00M C00R 119.8(2) . . ? H00K C00N H00L 107.9 . . ? C00Y C00N H00K 109.1 . . ? C00Y C00N H00L 109.1 . . ? C00Y C00N C016 112.3(2) . . ? C016 C00N H00K 109.1 . . ? C016 C00N H00L 109.1 . . ? N007 C00O H00O 106.4 . . ? N007 C00O C014 112.3(2) . . ? N007 C00O C01G 112.3(2) . . ? C014 C00O H00O 106.4 . . ? C014 C00O C01G 112.5(2) . . ? C01G C00O H00O 106.4 . . ? N007 C00P H00P 107.2 . . ? N007 C00P C01A 111.9(2) . . ? N007 C00P C01D 111.1(2) . . ? C01A C00P H00P 107.2 . . ? C01A C00P C01D 112.0(2) . . ? C01D C00P H00P 107.2 . . ? C00B C00Q H00Q 120.2 . . ? C00B C00Q C012 119.5(2) . . ? C012 C00Q H00Q 120.2 . . ? C009 C00R C00C 116.1(2) . . ? C009 C00R Li1U 68.09(17) . . ? C00C C00R Li1U 70.55(16) . . ? C00M C00R C009 122.6(2) . . ? C00M C00R C00C 120.8(2) . . ? C00M C00R Li1U 125.6(2) . . ? H00N C00S H00R 109.5 . . ? H00N C00S H00S 109.5 . . ? H00R C00S H00S 109.5 . . ? C00X C00S H00N 109.5 . . ? C00X C00S H00R 109.5 . . ? C00X C00S H00S 109.5 . . ? C00M C00T H00T 120.2 . . ? C00M C00T C00U 119.6(2) . . ? C00U C00T H00T 120.2 . . ? C00H C00U C00T 119.8(2) . . ? C00H C00U H00U 120.1 . . ? C00T C00U H00U 120.1 . . ? N006 C00V C00G 107.0(2) . . ? N006 C00V C019 110.5(2) . . ? N006 C00V C01P 114.8(2) . . ? C00G C00V C019 108.1(2) . . ? C00G C00V C01P 106.2(2) . . ? C019 C00V C01P 110.0(2) . . ? C00D C00W H00V 109.5 . . ? C00D C00W H00W 109.5 . . ? C00D C00W H00X 109.5 . . ? H00V C00W H00W 109.5 . . ? H00V C00W H00X 109.5 . . ? H00W C00W H00X 109.5 . . ? N008 C00X C00S 111.6(2) . . ? N008 C00X H00Y 106.3 . . ? N008 C00X C00Z 112.7(2) . . ? C00S C00X H00Y 106.3 . . ? C00Z C00X C00S 113.0(2) . . ? C00Z C00X H00Y 106.3 . . ? C00N C00Y H00Z 110.0 . . ? C00N C00Y H 110.0 . . ? C00N C00Y C019 108.6(2) . . ? H00Z C00Y H 108.4 . . ? C019 C00Y H00Z 110.0 . . ? C019 C00Y H 110.0 . . ? C00X C00Z H00 109.5 . . ? C00X C00Z HA 109.5 . . ? C00X C00Z HB 109.5 . . ? H00 C00Z HA 109.5 . . ? H00 C00Z HB 109.5 . . ? HA C00Z HB 109.5 . . ? H01A C010 H01B 108.3 . . ? C011 C010 H01A 109.9 . . ? C011 C010 H01B 109.9 . . ? C015 C010 H01A 109.9 . . ? C015 C010 H01B 109.9 . . ? C015 C010 C011 109.0(2) . . ? C010 C011 H01C 109.0 . . ? C010 C011 H01D 109.0 . . ? C010 C011 C017 113.0(2) . . ? H01C C011 H01D 107.8 . . ? C017 C011 H01C 109.0 . . ? C017 C011 H01D 109.0 . . ? C00E C012 C00Q 120.0(2) . . ? C00E C012 H012 120.0 . . ? C00Q C012 H012 120.0 . . ? C00D C013 H01E 109.5 . . ? C00D C013 H01F 109.5 . . ? C00D C013 H01G 109.5 . . ? H01E C013 H01F 109.5 . . ? H01E C013 H01G 109.5 . . ? H01F C013 H01G 109.5 . . ? C00O C014 H01H 109.5 . . ? C00O C014 H01I 109.5 . . ? C00O C014 H01J 109.5 . . ? H01H C014 H01I 109.5 . . ? H01H C014 H01J 109.5 . . ? H01I C014 H01J 109.5 . . ? C00K C015 H01K 109.1 . . ? C00K C015 H01L 109.1 . . ? C010 C015 C00K 112.4(2) . . ? C010 C015 H01K 109.1 . . ? C010 C015 H01L 109.1 . . ? H01K C015 H01L 107.9 . . ? N006 C016 C00N 110.0(2) . . ? N006 C016 C01I 107.3(2) . . ? N006 C016 C01S 115.3(2) . . ? C01I C016 C00N 107.3(2) . . ? C01I C016 C01S 106.8(2) . . ? C01S C016 C00N 109.9(2) . . ? N005 C017 C011 110.4(2) . . ? N005 C017 C01N 107.3(2) . . ? N005 C017 C01O 115.1(2) . . ? C01N C017 C011 107.4(2) . . ? C01N C017 C01O 106.9(2) . . ? C01O C017 C011 109.4(2) . . ? C00J C018 H018 120.2 . . ? C01B C018 C00J 119.6(3) . . ? C01B C018 H018 120.2 . . ? C00V C019 H01M 109.0 . . ? C00V C019 H01N 109.0 . . ? C00Y C019 C00V 113.0(2) . . ? C00Y C019 H01M 109.0 . . ? C00Y C019 H01N 109.0 . . ? H01M C019 H01N 107.8 . . ? C00P C01A H01O 109.5 . . ? C00P C01A H01P 109.5 . . ? C00P C01A H01Q 109.5 . . ? H01O C01A H01P 109.5 . . ? H01O C01A H01Q 109.5 . . ? H01P C01A H01Q 109.5 . . ? C018 C01B H4AA 119.8 . . ? C018 C01B C01M 120.3(3) . . ? C01M C01B H4AA 119.8 . . ? C00K C01C H01R 109.5 . . ? C00K C01C H01S 109.5 . . ? C00K C01C H01T 109.5 . . ? H01R C01C H01S 109.5 . . ? H01R C01C H01T 109.5 . . ? H01S C01C H01T 109.5 . . ? C00P C01D H01U 109.5 . . ? C00P C01D H01V 109.5 . . ? C00P C01D H01W 109.5 . . ? H01U C01D H01V 109.5 . . ? H01U C01D H01W 109.5 . . ? H01V C01D H01W 109.5 . . ? C01H C01E H5AA 119.9 . . ? C01H C01E C01M 120.2(3) . . ? C01M C01E H5AA 119.9 . . ? C01J C01F H8AA 120.0 . . ? C01J C01F C01K 120.0(3) . . ? C01K C01F H8AA 120.0 . . ? C00O C01G H01X 109.5 . . ? C00O C01G H01Y 109.5 . . ? C00O C01G HC 109.5 . . ? H01X C01G H01Y 109.5 . . ? H01X C01G HC 109.5 . . ? H01Y C01G HC 109.5 . . ? C00J C01H C01E 120.0(3) . . ? C00J C01H H6AA 120.0 . . ? C01E C01H H6AA 120.0 . . ? C016 C01I H01Z 109.5 . . ? C016 C01I HD 109.5 . . ? C016 C01I HE 109.5 . . ? H01Z C01I HD 109.5 . . ? H01Z C01I HE 109.5 . . ? HD C01I HE 109.5 . . ? C01F C01J H9AA 119.8 . . ? C01F C01J C01L 120.4(3) . . ? C01L C01J H9AA 119.8 . . ? C01F C01K H0BA 120.0 . . ? C01F C01K C01Q 120.0(3) . . ? C01Q C01K H0BA 120.0 . . ? C01J C01L H1BA 120.3 . . ? C01R C01L C01J 119.4(3) . . ? C01R C01L H1BA 120.3 . . ? C01B C01M H7AA 120.1 . . ? C01E C01M C01B 119.8(3) . . ? C01E C01M H7AA 120.1 . . ? C017 C01N H01 109.5 . . ? C017 C01N HF 109.5 . . ? C017 C01N HG 109.5 . . ? H01 C01N HF 109.5 . . ? H01 C01N HG 109.5 . . ? HF C01N HG 109.5 . . ? C017 C01O H0AA 109.5 . . ? C017 C01O HH 109.5 . . ? C017 C01O HI 109.5 . . ? H0AA C01O HH 109.5 . . ? H0AA C01O HI 109.5 . . ? HH C01O HI 109.5 . . ? C00V C01P H1AA 109.5 . . ? C00V C01P HJ 109.5 . . ? C00V C01P HK 109.5 . . ? H1AA C01P HJ 109.5 . . ? H1AA C01P HK 109.5 . . ? HJ C01P HK 109.5 . . ? C01K C01Q H2BA 119.9 . . ? C01R C01Q C01K 120.1(3) . . ? C01R C01Q H2BA 119.9 . . ? C01L C01R H3BA 119.9 . . ? C01Q C01R C01L 120.1(3) . . ? C01Q C01R H3BA 119.9 . . ? C016 C01S H2AA 109.5 . . ? C016 C01S HL 109.5 . . ? C016 C01S HM 109.5 . . ? H2AA C01S HL 109.5 . . ? H2AA C01S HM 109.5 . . ? HL C01S HM 109.5 . . ? Ag01 Li1T Ag02 74.79(11) . . ? O003 Li1T Ag01 90.29(17) . . ? O003 Li1T Ag02 150.6(2) . . ? O003 Li1T N005 135.0(3) . . ? O003 Li1T C00A 58.66(13) . . ? O003 Li1T C00F 26.90(10) . . ? O003 Li1T C00I 85.26(17) . . ? N005 Li1T Ag01 117.8(2) . . ? N005 Li1T Ag02 44.31(11) . . ? N005 Li1T C00A 161.9(2) . . ? N005 Li1T C00F 161.9(2) . . ? N005 Li1T C00I 139.6(2) . . ? C00A Li1T Ag01 67.77(11) . . ? C00A Li1T Ag02 132.43(17) . . ? C00F Li1T Ag01 73.17(12) . . ? C00F Li1T Ag02 147.63(18) . . ? C00F Li1T C00A 32.99(9) . . ? C00I Li1T Ag01 45.95(10) . . ? C00I Li1T Ag02 101.03(15) . . ? C00I Li1T C00A 31.41(9) . . ? C00I Li1T C00F 58.42(12) . . ? Ag01 Li1U Ag02 75.71(11) . . ? O004 Li1U Ag01 92.77(17) . . ? O004 Li1U Ag02 154.6(2) . . ? O004 Li1U N006 134.1(3) . . ? O004 Li1U C009 86.43(18) . . ? O004 Li1U C00C 27.79(10) . . ? O004 Li1U C00R 59.86(14) . . ? N006 Li1U Ag01 120.1(2) . . ? N006 Li1U Ag02 45.56(11) . . ? N006 Li1U C009 139.3(2) . . ? N006 Li1U C00C 161.4(2) . . ? N006 Li1U C00R 157.6(2) . . ? C009 Li1U Ag01 45.82(9) . . ? C009 Li1U Ag02 100.49(16) . . ? C009 Li1U C00C 58.70(12) . . ? C009 Li1U C00R 31.84(9) . . ? C00C Li1U Ag01 74.68(12) . . ? C00C Li1U Ag02 150.34(18) . . ? C00C Li1U C00R 33.56(9) . . ? C00R Li1U Ag01 69.20(11) . . ? C00R Li1U Ag02 132.05(17) . . ? 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 Ag01 C009 2.108(2) . ? Ag01 C00I 2.111(2) . ? Ag01 Li1T 2.860(4) . ? Ag01 Li1U 2.857(4) . ? Ag02 N005 2.127(2) . ? Ag02 N006 2.129(2) . ? Ag02 Li1T 3.030(4) . ? Ag02 Li1U 2.975(5) . ? O003 C00F 1.251(3) . ? O003 Li1T 1.928(5) . ? O004 C00C 1.252(3) . ? O004 Li1U 1.905(5) . ? N005 C00K 1.488(3) . ? N005 C017 1.482(3) . ? N005 Li1T 1.957(5) . ? N006 C00V 1.485(3) . ? N006 C016 1.482(3) . ? N006 Li1U 1.941(5) . ? N007 C00C 1.339(3) . ? N007 C00O 1.490(3) . ? N007 C00P 1.478(3) . ? N008 C00D 1.480(3) . ? N008 C00F 1.337(3) . ? N008 C00X 1.490(3) . ? C009 C00H 1.407(4) . ? C009 C00R 1.414(4) . ? C009 Li1U 2.487(5) . ? C00A C00B 1.392(3) . ? C00A C00F 1.506(3) . ? C00A C00I 1.409(3) . ? C00A Li1T 2.682(5) . ? C00B H00B 0.9500 . ? C00B C00Q 1.386(4) . ? C00C C00R 1.505(3) . ? C00C Li1U 2.567(5) . ? C00D H00D 1.0000 . ? C00D C00W 1.524(3) . ? C00D C013 1.523(4) . ? C00E H00E 0.9500 . ? C00E C00I 1.405(4) . ? C00E C012 1.387(4) . ? C00F Li1T 2.616(5) . ? C00G H00A 0.9800 . ? C00G H00C 0.9800 . ? C00G H00F 0.9800 . ? C00G C00V 1.532(4) . ? C00H H00H 0.9500 . ? C00H C00U 1.384(4) . ? C00I Li1T 2.468(5) . ? C00J H3AA 0.9500 . ? C00J C018 1.392(4) . ? C00J C01H 1.379(4) . ? C00K C00L 1.532(4) . ? C00K C015 1.544(3) . ? C00K C01C 1.544(4) . ? C00L H00G 0.9800 . ? C00L H00I 0.9800 . ? C00L H00J 0.9800 . ? C00M H00M 0.9500 . ? C00M C00R 1.399(4) . ? C00M C00T 1.380(4) . ? C00N H00K 0.9900 . ? C00N H00L 0.9900 . ? C00N C00Y 1.519(4) . ? C00N C016 1.547(4) . ? C00O H00O 1.0000 . ? C00O C014 1.522(4) . ? C00O C01G 1.523(4) . ? C00P H00P 1.0000 . ? C00P C01A 1.520(4) . ? C00P C01D 1.520(4) . ? C00Q H00Q 0.9500 . ? C00Q C012 1.392(4) . ? C00R Li1U 2.641(5) . ? C00S H00N 0.9800 . ? C00S H00R 0.9800 . ? C00S H00S 0.9800 . ? C00S C00X 1.523(4) . ? C00T H00T 0.9500 . ? C00T C00U 1.394(4) . ? C00U H00U 0.9500 . ? C00V C019 1.542(3) . ? C00V C01P 1.550(4) . ? C00W H00V 0.9800 . ? C00W H00W 0.9800 . ? C00W H00X 0.9800 . ? C00X H00Y 1.0000 . ? C00X C00Z 1.522(4) . ? C00Y H00Z 0.9900 . ? C00Y H 0.9900 . ? C00Y C019 1.521(4) . ? C00Z H00 0.9800 . ? C00Z HA 0.9800 . ? C00Z HB 0.9800 . ? C010 H01A 0.9900 . ? C010 H01B 0.9900 . ? C010 C011 1.525(4) . ? C010 C015 1.524(4) . ? C011 H01C 0.9900 . ? C011 H01D 0.9900 . ? C011 C017 1.545(4) . ? C012 H012 0.9500 . ? C013 H01E 0.9800 . ? C013 H01F 0.9800 . ? C013 H01G 0.9800 . ? C014 H01H 0.9800 . ? C014 H01I 0.9800 . ? C014 H01J 0.9800 . ? C015 H01K 0.9900 . ? C015 H01L 0.9900 . ? C016 C01I 1.536(4) . ? C016 C01S 1.537(4) . ? C017 C01N 1.528(4) . ? C017 C01O 1.544(4) . ? C018 H018 0.9500 . ? C018 C01B 1.379(4) . ? C019 H01M 0.9900 . ? C019 H01N 0.9900 . ? C01A H01O 0.9800 . ? C01A H01P 0.9800 . ? C01A H01Q 0.9800 . ? C01B H4AA 0.9500 . ? C01B C01M 1.386(4) . ? C01C H01R 0.9800 . ? C01C H01S 0.9800 . ? C01C H01T 0.9800 . ? C01D H01U 0.9800 . ? C01D H01V 0.9800 . ? C01D H01W 0.9800 . ? C01E H5AA 0.9500 . ? C01E C01H 1.382(4) . ? C01E C01M 1.382(4) . ? C01F H8AA 0.9500 . ? C01F C01J 1.379(5) . ? C01F C01K 1.380(5) . ? C01G H01X 0.9800 . ? C01G H01Y 0.9800 . ? C01G HC 0.9800 . ? C01H H6AA 0.9500 . ? C01I H01Z 0.9800 . ? C01I HD 0.9800 . ? C01I HE 0.9800 . ? C01J H9AA 0.9500 . ? C01J C01L 1.389(5) . ? C01K H0BA 0.9500 . ? C01K C01Q 1.383(5) . ? C01L H1BA 0.9500 . ? C01L C01R 1.386(5) . ? C01M H7AA 0.9500 . ? C01N H01 0.9800 . ? C01N HF 0.9800 . ? C01N HG 0.9800 . ? C01O H0AA 0.9800 . ? C01O HH 0.9800 . ? C01O HI 0.9800 . ? C01P H1AA 0.9800 . ? C01P HJ 0.9800 . ? C01P HK 0.9800 . ? C01Q H2BA 0.9500 . ? C01Q C01R 1.381(5) . ? C01R H3BA 0.9500 . ? C01S H2AA 0.9800 . ? C01S HL 0.9800 . ? C01S HM 0.9800 . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 6.4165 7.9801 -2.4848 0.7132 -0.3385 0.6139 8.5276 -2.2282 -3.7843 0.8704 -0.4148 -0.2652 -2.7578 -11.2247 0.7751 -0.3535 0.1667 -0.9204 -8.6835 0.1077 3.7723 -0.8993 0.4283 0.0880 -0.0196 11.5572 -3.1475 0.1786 0.1908 0.9652 2.5232 -0.0270 -14.8663 0.6868 0.7246 -0.0577 0.3671 -11.7820 1.1624 -0.0875 -0.0948 -0.9916 -2.5494 0.6724 14.8387 -0.6836 -0.7212 0.1121 -4.6817 9.2527 6.4095 -0.5539 -0.0427 0.8315 1.7380 11.4890 -2.6612 0.3217 0.0271 0.9465 7.2894 2.2039 -10.2933 0.9916 0.0789 0.1023 7.3906 -1.3164 -10.3692 0.9778 0.0773 -0.1949 -0.5121 -11.8047 0.9431 -0.1603 -0.0143 -0.9870 -7.3904 -1.1344 10.4151 -0.9968 -0.0792 -0.0112 -4.3060 5.2876 -9.0903 -0.0697 0.8861 0.4583 -1.6364 11.4842 -1.5927 -0.0158 0.2180 0.9758 1.9108 9.9362 6.4477 0.0447 -0.5471 0.8359 4.3303 2.0568 10.5911 0.0784 -0.9835 0.1631 4.4863 -3.5169 9.8625 0.0748 -0.9481 -0.3089 -0.4289 -11.4872 -3.2666 -0.0204 0.2388 -0.9709 -4.3928 -1.4910 -10.6269 -0.0788 0.9902 -0.1151