#------------------------------------------------------------------------------ #$Date: 2024-11-21 03:21:30 +0200 (Thu, 21 Nov 2024) $ #$Revision: 296034 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573239.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_1573239 loop_ _publ_author_name 'Nakatani, Riki' 'Sakai, Jin' 'Saha, Aishik' 'Kondo, Ayumu' 'Tomioka, Rina' 'Kawawaki, Tokuhisa' 'Das, Saikat' 'Negishi, Yuichi' _publ_section_title ; Designed construction of two new atom-precise three-dimensional and two-dimensional Ag12 cluster-assembled materials ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D4NR03992K _journal_year 2024 _chemical_formula_moiety 'C36 H45 Ag6 F9 N4 O6 S3, 1[C4H9NO]' _chemical_formula_sum 'C40 H54 Ag6 F9 N5 O7 S3' _chemical_formula_weight 1631.28 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-07-23 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-07-24 deposited with the CCDC. 2024-11-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 21.868(3) _cell_length_b 22.557(3) _cell_length_c 22.892(3) _cell_measurement_reflns_used 4674 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 26.17 _cell_measurement_theta_min 2.54 _cell_volume 11292(3) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.973 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.2248 _diffrn_reflns_av_unetI/netI 0.1141 _diffrn_reflns_Laue_measured_fraction_full 0.973 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 76830 _diffrn_reflns_point_group_measured_fraction_full 0.973 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_theta_full 24.713 _diffrn_reflns_theta_max 24.713 _diffrn_reflns_theta_min 2.070 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.227 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6429 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1833 before and 0.0985 after correction. The Ratio of minimum to maximum transmission is 0.8625. The \l/2 correction factor is Not present. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.919 _exptl_crystal_description block _exptl_crystal_F_000 6368 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.2 _refine_diff_density_max 1.578 _refine_diff_density_min -0.824 _refine_diff_density_rms 0.164 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.964 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 586 _refine_ls_number_reflns 9365 _refine_ls_number_restraints 506 _refine_ls_restrained_S_all 0.954 _refine_ls_R_factor_all 0.1018 _refine_ls_R_factor_gt 0.0531 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0990 _refine_ls_wR_factor_ref 0.1173 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5705 _reflns_number_total 9365 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4nr03992k2.cif _cod_data_source_block 231021_rn_tus42_colorless_90k__a _cod_database_code 1573239 _shelx_shelxl_version_number 2018/3 _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. ; _shelx_estimated_absorpt_t_max 0.664 _shelx_estimated_absorpt_t_min 0.617 _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. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 4.a Secondary CH2 refined with riding coordinates: C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B) 4.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18) 4.c Idealised Me refined as rotating group: C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C25(H25A,H25B, H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A, H30B,H30C), C31(H31A,H31B,H31C) ; _smtbx_masks_special_details ; A solvent mask was calculated and 392 electrons were found in a volume of 2712\%A^3^ in 1 void per unit cell. This is consistent with the presence of 1[C4H9NO] per formula unit which account for 384 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 231021_RN_TUS42_colorless_90K__a.res in Pbca 231021_rn_tus42_colorless_90k__a.res created by SHELXL-2018/3 at 18:35:08 on 23-Jul-2024 REM Old TITL 231021_RN_TUS42_colorless_90K_ in Pbca REM SHELXT solution in Pbca: R1 0.183, Rweak 0.020, Alpha 0.057 REM 0.326 for 932 systematic absences, Orientation as input REM Formula found by SHELXT: C44 Ag6 F9 O6 S3 CELL 0.71073 21.8685 22.5573 22.8916 90 90 90 ZERR 8 0.0026 0.0031 0.0033 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Ag F N O S UNIT 320 432 48 72 40 56 24 DELU SIMU 0.01 0.02 2 L.S. 10 PLAN 23 SIZE 0.2 0.22 0.24 TEMP 0 CONF BOND LIST 4 MORE -1 BOND $H ABIN fmap 2 acta SHEL 999 0.85 OMIT 0 2 2 OMIT 0 2 10 OMIT 0 4 0 OMIT 0 4 10 OMIT 0 6 0 OMIT 0 6 1 OMIT 0 8 1 OMIT 0 8 20 OMIT 0 10 5 OMIT 0 12 1 OMIT 0 12 2 OMIT 0 12 3 OMIT 0 14 0 OMIT 0 14 5 OMIT 0 16 3 OMIT 1 0 12 OMIT 1 1 3 OMIT 1 1 7 OMIT 1 1 10 OMIT 1 1 20 OMIT 1 2 2 OMIT 1 2 16 OMIT 1 3 4 OMIT 1 3 9 OMIT 1 3 10 OMIT 1 4 2 OMIT 1 4 7 OMIT 1 5 1 OMIT 1 5 2 OMIT 1 6 1 OMIT 1 6 2 OMIT 1 7 2 OMIT 1 7 13 OMIT 1 8 1 OMIT 1 8 2 OMIT 1 8 4 OMIT 1 8 19 OMIT 1 9 1 OMIT 1 9 4 OMIT 1 10 1 OMIT 1 10 2 OMIT 1 10 3 OMIT 1 10 4 OMIT 1 11 2 OMIT 1 11 3 OMIT 1 11 12 OMIT 1 11 14 OMIT 1 12 1 OMIT 1 13 2 OMIT 1 13 4 OMIT 1 16 6 OMIT 1 17 2 OMIT 1 20 1 OMIT 1 21 6 OMIT 1 22 5 OMIT 2 0 2 OMIT 2 0 8 OMIT 2 1 1 OMIT 2 1 2 OMIT 2 2 0 OMIT 2 2 9 OMIT 2 3 17 OMIT 2 3 21 OMIT 2 4 0 OMIT 2 4 1 OMIT 2 4 6 OMIT 2 5 0 OMIT 2 5 1 OMIT 2 5 2 OMIT 2 6 0 OMIT 2 6 9 OMIT 2 7 0 OMIT 2 7 1 OMIT 2 7 2 OMIT 2 7 3 OMIT 2 8 0 OMIT 2 9 0 OMIT 2 9 1 OMIT 2 9 2 OMIT 2 9 3 OMIT 2 10 0 OMIT 2 10 17 OMIT 2 10 18 OMIT 2 11 0 OMIT 2 11 2 OMIT 2 12 0 OMIT 2 12 1 OMIT 2 12 3 OMIT 2 12 7 OMIT 2 13 3 OMIT 2 13 4 OMIT 2 15 3 OMIT 2 15 5 OMIT 2 17 1 OMIT 2 19 2 OMIT 3 0 2 OMIT 3 1 1 OMIT 3 1 11 OMIT 3 2 9 OMIT 3 3 3 OMIT 3 4 1 OMIT 3 4 17 OMIT 3 5 1 OMIT 3 5 9 OMIT 3 6 1 OMIT 3 6 2 OMIT 3 6 6 OMIT 3 7 2 OMIT 3 8 1 OMIT 3 8 2 OMIT 3 8 4 OMIT 3 9 1 OMIT 3 9 2 OMIT 3 9 4 OMIT 3 10 1 OMIT 3 11 1 OMIT 3 11 2 OMIT 3 12 1 OMIT 3 13 1 OMIT 3 13 4 OMIT 3 14 2 OMIT 3 15 5 OMIT 3 15 19 OMIT 3 16 2 OMIT 3 16 6 OMIT 4 0 2 OMIT 4 1 9 OMIT 4 2 6 OMIT 4 2 10 OMIT 4 3 9 OMIT 4 4 1 OMIT 4 5 0 OMIT 4 5 2 OMIT 4 6 9 OMIT 4 7 1 OMIT 4 7 2 OMIT 4 7 3 OMIT 4 8 2 OMIT 4 8 3 OMIT 4 8 7 OMIT 4 9 1 OMIT 4 10 0 OMIT 4 10 2 OMIT 4 10 4 OMIT 4 11 0 OMIT 4 12 0 OMIT 4 12 6 OMIT 4 15 0 OMIT 4 16 2 OMIT 4 18 15 OMIT 5 1 5 OMIT 5 1 9 OMIT 5 3 2 OMIT 5 5 2 OMIT 5 6 1 OMIT 5 6 2 OMIT 5 6 8 OMIT 5 7 3 OMIT 5 8 2 OMIT 5 8 13 OMIT 5 11 1 OMIT 5 13 1 OMIT 5 13 18 OMIT 5 15 1 OMIT 5 16 3 OMIT 5 19 3 OMIT 6 4 12 OMIT 6 5 5 OMIT 6 7 1 OMIT 6 7 3 OMIT 6 11 2 OMIT 6 12 3 OMIT 6 14 0 OMIT 6 15 8 OMIT 6 16 0 OMIT 6 22 3 OMIT 7 0 8 OMIT 7 2 1 OMIT 7 2 5 OMIT 7 4 2 OMIT 7 10 3 OMIT 7 12 7 OMIT 7 19 15 OMIT 8 0 0 OMIT 8 2 0 OMIT 8 5 3 OMIT 8 6 5 OMIT 8 7 9 OMIT 8 11 2 OMIT 8 11 4 OMIT 8 12 18 OMIT 8 16 8 OMIT 8 17 18 OMIT 9 0 2 OMIT 9 1 5 OMIT 9 2 2 OMIT 9 6 6 OMIT 9 13 5 OMIT 9 13 14 OMIT 9 13 20 OMIT 9 16 18 OMIT 10 1 3 OMIT 10 3 21 OMIT 10 4 5 OMIT 10 5 0 OMIT 10 5 10 OMIT 10 8 21 OMIT 10 13 2 OMIT 10 14 4 OMIT 10 16 15 OMIT 10 18 16 OMIT 11 3 1 OMIT 11 4 19 OMIT 11 8 12 OMIT 11 11 20 OMIT 11 12 7 OMIT 11 15 6 OMIT 12 3 6 OMIT 12 7 0 OMIT 12 8 0 OMIT 12 9 13 OMIT 12 18 3 OMIT 12 20 5 OMIT 13 1 13 OMIT 13 7 12 OMIT 13 9 4 OMIT 15 2 21 OMIT 15 8 9 OMIT 15 12 5 OMIT 15 15 2 OMIT 15 17 2 OMIT 15 18 5 OMIT 16 2 9 OMIT 16 3 2 OMIT 16 7 0 OMIT 16 8 3 OMIT 16 14 6 OMIT 16 14 8 OMIT 16 19 3 OMIT 17 1 19 OMIT 17 5 9 OMIT 17 7 14 OMIT 17 12 9 OMIT 18 0 16 OMIT 18 18 2 OMIT 19 3 13 OMIT 19 17 3 OMIT 20 4 9 OMIT 21 2 3 OMIT 24 4 2 OMIT 25 2 2 REM REM REM WGHT 0.038200 FVAR 0.11118 AG1 3 0.085007 0.362523 0.962250 11.00000 0.02682 0.02074 = 0.04917 -0.00698 0.00993 0.00000 AG2 3 0.456028 0.414539 0.632469 11.00000 0.05214 0.02192 = 0.02836 -0.00251 0.01040 -0.01195 AG3 3 0.563266 0.494703 0.601759 11.00000 0.02074 0.01962 = 0.02553 0.00142 0.00143 0.00181 AG4 3 0.496176 0.601575 0.562691 11.00000 0.02389 0.01923 = 0.02358 0.00109 0.00195 0.00126 AG04 3 0.140230 0.039565 0.580687 11.00000 0.02386 0.04006 = 0.02887 -0.00978 0.00109 -0.00555 AG5 3 0.605820 0.560694 0.498953 11.00000 0.02227 0.01748 = 0.02625 0.00077 0.00194 0.00074 S1 7 0.468994 0.364159 0.534985 11.00000 0.02417 0.01320 = 0.02697 -0.00008 -0.00133 -0.00259 S2 7 0.639825 0.459991 0.529510 11.00000 0.01936 0.01908 = 0.02411 -0.00106 -0.00323 -0.00109 S3 7 0.459733 0.526959 0.633966 11.00000 0.02072 0.01815 = 0.02030 -0.00303 -0.00235 -0.00187 F00F 4 0.345717 0.756411 0.650083 11.00000 0.03796 0.03697 = 0.06176 -0.01699 -0.00398 0.01502 F00H 4 0.644049 0.348818 0.758964 11.00000 0.08122 0.02355 = 0.04067 0.01143 -0.03252 -0.00502 F00I 4 0.427179 0.750200 0.700769 11.00000 0.04941 0.04986 = 0.04597 -0.02189 -0.00222 0.01459 F00J 4 0.701398 0.424245 0.753561 11.00000 0.04405 0.04643 = 0.06091 0.02868 -0.02337 -0.00780 F00K 4 0.772224 0.640844 0.356067 11.00000 0.06991 0.07865 = 0.03806 -0.01700 0.01728 -0.03611 F00M 4 0.621904 0.426812 0.805910 11.00000 0.08281 0.07755 = 0.02692 -0.00506 -0.00439 0.03302 F00N 4 0.423943 0.808540 0.627302 11.00000 0.09675 0.01449 = 0.08848 -0.00606 0.02806 -0.00680 F01P 4 0.767335 0.693015 0.431143 11.00000 0.15097 0.10483 = 0.07917 -0.04643 0.04342 -0.08878 F01V 4 0.818509 0.617119 0.433602 11.00000 0.03329 0.24760 = 0.13339 0.08974 -0.00778 -0.02717 O00A 6 0.568989 0.397300 0.681310 11.00000 0.03476 0.01230 = 0.03821 -0.00315 -0.00611 -0.00010 O00C 6 0.616799 0.483918 0.691878 11.00000 0.02602 0.02283 = 0.02634 0.00052 -0.00350 0.00416 O1 6 0.688518 0.567327 0.399170 11.00000 0.03922 0.01711 = 0.02475 -0.00237 -0.00067 -0.00053 O2 6 0.701194 0.610552 0.486879 11.00000 0.02731 0.03140 = 0.02743 -0.00269 0.00858 -0.00716 O3 6 0.394196 0.687636 0.568068 11.00000 0.03423 0.02629 = 0.03074 -0.00130 -0.00062 -0.00734 O4 6 0.484371 0.692383 0.615238 11.00000 0.02853 0.01830 = 0.03142 -0.00501 0.00326 0.00239 N1 5 0.220808 0.079191 0.631899 11.00000 0.02270 0.03290 = 0.03272 -0.00810 0.00022 -0.00394 N2 5 0.298162 0.198173 0.798673 11.00000 0.02786 0.01885 = 0.02099 -0.00145 0.00113 -0.00057 N3 5 0.132072 0.282525 0.921232 11.00000 0.02777 0.02478 = 0.02796 -0.00092 0.00354 -0.00070 N4 5 0.417561 0.363786 0.709731 11.00000 0.02850 0.02549 = 0.02944 -0.00071 0.01011 -0.00425 C1 1 0.251646 0.043729 0.668735 11.00000 0.02737 0.02479 = 0.03305 -0.00610 -0.00325 -0.00701 AFIX 43 H1 2 0.247714 0.002814 0.665439 11.00000 -1.20000 AFIX 0 C2 1 0.227978 0.136186 0.635625 11.00000 0.02299 0.02633 = 0.03122 -0.00377 -0.00295 0.00347 AFIX 43 H2 2 0.207037 0.160104 0.609266 11.00000 -1.20000 AFIX 0 C3 1 0.264125 0.162626 0.675615 11.00000 0.02070 0.02472 = 0.03199 -0.00679 -0.00102 0.00062 AFIX 43 H3 2 0.268414 0.203644 0.675810 11.00000 -1.20000 AFIX 0 C4 1 0.295183 0.128013 0.716863 11.00000 0.01588 0.02699 = 0.02536 -0.00727 0.00283 0.00207 C5 1 0.289507 0.067500 0.711884 11.00000 0.02130 0.03281 = 0.02895 -0.00371 -0.00191 0.00016 AFIX 43 H5 2 0.310752 0.042583 0.737097 11.00000 -1.20000 AFIX 0 C6 1 0.334300 0.156689 0.762414 11.00000 0.02275 0.02703 = 0.02263 -0.00555 0.00111 0.00106 AFIX 23 H6A 2 0.352135 0.126382 0.787180 11.00000 -1.20000 H6B 2 0.367386 0.178068 0.743634 11.00000 -1.20000 AFIX 0 C7 1 0.259644 0.164985 0.839891 11.00000 0.03121 0.01717 = 0.02823 -0.00190 0.00276 0.00543 AFIX 23 H7A 2 0.285322 0.146876 0.869478 11.00000 -1.20000 H7B 2 0.238566 0.133531 0.819168 11.00000 -1.20000 AFIX 0 C8 1 0.213583 0.204432 0.868797 11.00000 0.02681 0.01087 = 0.02513 0.00625 0.00549 0.00189 C9 1 0.210432 0.209123 0.927277 11.00000 0.03229 0.02475 = 0.02643 0.00468 0.00861 0.00560 AFIX 43 H9 2 0.236180 0.186174 0.950388 11.00000 -1.20000 AFIX 0 C10 1 0.168950 0.248059 0.954027 11.00000 0.02946 0.02690 = 0.01738 0.00023 0.00438 0.00006 AFIX 43 H10 2 0.166884 0.250103 0.994555 11.00000 -1.20000 AFIX 0 C11 1 0.133815 0.276735 0.863248 11.00000 0.02236 0.02261 = 0.02992 0.00195 -0.00554 0.00412 AFIX 43 H11 2 0.107247 0.299374 0.840696 11.00000 -1.20000 AFIX 0 C12 1 0.173934 0.238048 0.835154 11.00000 0.02517 0.01714 = 0.02912 0.00264 0.00026 0.00357 AFIX 43 H12 2 0.174074 0.234875 0.794649 11.00000 -1.20000 AFIX 0 C13 1 0.338523 0.238892 0.830082 11.00000 0.03026 0.02030 = 0.02916 0.00182 -0.00520 -0.00228 AFIX 23 H13A 2 0.370647 0.216560 0.849304 11.00000 -1.20000 H13B 2 0.315366 0.259672 0.859862 11.00000 -1.20000 AFIX 0 C14 1 0.366651 0.283228 0.788697 11.00000 0.02605 0.02103 = 0.02602 -0.00498 -0.00121 -0.00297 C15 1 0.329167 0.320429 0.754954 11.00000 0.02328 0.02323 = 0.02933 0.00005 -0.00213 -0.00594 AFIX 43 H15 2 0.286824 0.319005 0.758457 11.00000 -1.20000 AFIX 0 C16 1 0.357043 0.359476 0.716141 11.00000 0.03098 0.02676 = 0.03097 0.00213 0.00148 -0.00200 AFIX 43 H16 2 0.332230 0.383828 0.693497 11.00000 -1.20000 AFIX 0 C17 1 0.453111 0.327890 0.742423 11.00000 0.03070 0.02792 = 0.03518 0.00274 0.00588 -0.00424 AFIX 43 H17 2 0.495309 0.329656 0.737688 11.00000 -1.20000 AFIX 0 C18 1 0.429311 0.288860 0.782413 11.00000 0.02669 0.02495 = 0.03045 -0.00180 -0.00302 0.00385 AFIX 43 H18 2 0.455400 0.266116 0.805371 11.00000 -1.20000 AFIX 0 C19 1 0.487394 0.242319 0.530457 11.00000 0.02733 0.01654 = 0.03811 -0.00404 -0.01459 -0.00234 AFIX 137 H19A 2 0.513914 0.250263 0.497968 11.00000 -1.50000 H19B 2 0.471343 0.202847 0.527173 11.00000 -1.50000 H19C 2 0.510031 0.245899 0.566214 11.00000 -1.50000 AFIX 0 C20 1 0.396536 0.276271 0.584974 11.00000 0.04414 0.03118 = 0.04450 -0.00499 0.01366 -0.01445 AFIX 137 H20A 2 0.365988 0.306599 0.588715 11.00000 -1.50000 H20B 2 0.422790 0.276949 0.618577 11.00000 -1.50000 H20C 2 0.377028 0.238251 0.582183 11.00000 -1.50000 AFIX 0 C21 1 0.396800 0.282783 0.475359 11.00000 0.02659 0.02860 = 0.03790 0.00101 -0.00610 -0.00853 AFIX 137 H21A 2 0.365373 0.312496 0.475688 11.00000 -1.50000 H21B 2 0.378409 0.244207 0.473117 11.00000 -1.50000 H21C 2 0.422857 0.288747 0.442125 11.00000 -1.50000 AFIX 0 C22 1 0.434068 0.287333 0.530483 11.00000 0.02847 0.02081 = 0.03355 -0.00205 -0.00099 -0.00604 C23 1 0.642696 0.407989 0.755454 11.00000 0.04312 0.02535 = 0.02495 -0.00236 -0.00293 -0.00176 C24 1 0.606399 0.431043 0.704357 11.00000 0.03004 0.02492 = 0.02175 -0.00443 0.00213 0.00067 C25 1 0.460119 0.503808 0.752920 11.00000 0.03727 0.02891 = 0.02528 0.00028 -0.00156 0.00735 AFIX 137 H25A 2 0.425249 0.479375 0.744595 11.00000 -1.50000 H25B 2 0.457705 0.517893 0.792427 11.00000 -1.50000 H25C 2 0.496826 0.481001 0.748023 11.00000 -1.50000 AFIX 0 C26 1 0.403640 0.594246 0.719324 11.00000 0.03001 0.02168 = 0.03471 -0.00223 -0.00110 0.00102 AFIX 137 H26A 2 0.400008 0.622111 0.687817 11.00000 -1.50000 H26B 2 0.406332 0.615266 0.755698 11.00000 -1.50000 H26C 2 0.368412 0.568857 0.719833 11.00000 -1.50000 AFIX 0 C27 1 0.518361 0.594749 0.719320 11.00000 0.03359 0.04405 = 0.02947 -0.00374 -0.01895 0.00243 AFIX 137 H27A 2 0.554046 0.570576 0.713926 11.00000 -1.50000 H27B 2 0.518487 0.610992 0.758083 11.00000 -1.50000 H27C 2 0.518548 0.626421 0.691309 11.00000 -1.50000 AFIX 0 C28 1 0.461046 0.556951 0.710792 11.00000 0.03172 0.02315 = 0.01600 -0.00666 0.00142 -0.00149 C29 1 0.728918 0.516576 0.597999 11.00000 0.01589 0.03235 = 0.04151 -0.00413 -0.00175 0.00481 AFIX 137 H29A 2 0.725787 0.551013 0.573540 11.00000 -1.50000 H29B 2 0.768436 0.515767 0.616243 11.00000 -1.50000 H29C 2 0.697763 0.517970 0.627512 11.00000 -1.50000 AFIX 0 C30 1 0.763795 0.459385 0.508680 11.00000 0.02745 0.04498 = 0.02898 -0.00119 -0.00740 0.01049 AFIX 137 H30A 2 0.756253 0.424935 0.485134 11.00000 -1.50000 H30B 2 0.805203 0.458603 0.522584 11.00000 -1.50000 H30C 2 0.757455 0.494421 0.485657 11.00000 -1.50000 AFIX 0 C31 1 0.727738 0.404376 0.597217 11.00000 0.03624 0.02863 = 0.03455 0.00219 0.00095 0.00634 AFIX 137 H31A 2 0.700868 0.406616 0.630306 11.00000 -1.50000 H31B 2 0.769275 0.401439 0.610477 11.00000 -1.50000 H31C 2 0.717703 0.370075 0.574319 11.00000 -1.50000 AFIX 0 C32 1 0.720419 0.459691 0.560154 11.00000 0.02343 0.02974 = 0.02986 0.00119 -0.00946 -0.00037 C33 1 0.770329 0.634289 0.412323 11.00000 0.04507 0.08940 = 0.04357 -0.01253 0.00990 -0.03473 C34 1 0.715112 0.600881 0.434457 11.00000 0.02672 0.04247 = 0.02842 -0.00964 -0.00220 -0.01492 C35 1 0.406313 0.755394 0.644714 11.00000 0.03421 0.01666 = 0.04019 -0.00866 0.00129 0.00299 C36 1 0.431206 0.705686 0.603990 11.00000 0.03068 0.02093 = 0.03176 -0.00378 0.00799 0.00329 HKLF 4 REM 231021_RN_TUS42_colorless_90K__a.res in Pbca REM wR2 = 0.1173, GooF = S = 0.964, Restrained GooF = 0.954 for all data REM R1 = 0.0531 for 5705 Fo > 4sig(Fo) and 0.1018 for all 9365 data REM 586 parameters refined using 506 restraints END WGHT 0.0384 0.0000 REM Highest difference peak 1.578, deepest hole -0.824, 1-sigma level 0.164 Q1 1 0.8179 0.5652 0.4118 11.00000 0.05 1.58 Q2 1 0.0900 0.3738 0.9174 11.00000 0.05 0.84 Q3 1 0.5199 0.5368 0.5778 11.00000 0.05 0.80 Q4 1 0.4187 0.4240 0.6222 11.00000 0.05 0.72 Q5 1 0.5016 0.3655 0.4941 11.00000 0.05 0.70 Q6 1 0.1544 0.0342 0.6232 11.00000 0.05 0.70 Q7 1 0.4557 0.6038 0.6100 11.00000 0.05 0.66 Q8 1 0.5218 0.3611 0.7979 11.00000 0.05 0.66 Q9 1 0.8032 0.6596 0.4527 11.00000 0.05 0.65 Q10 1 0.6579 0.5625 0.4422 11.00000 0.05 0.65 Q11 1 0.3214 0.2994 0.4249 11.00000 0.05 0.64 Q12 1 0.4970 0.4107 0.6825 11.00000 0.05 0.63 Q13 1 0.1263 0.0423 0.6216 11.00000 0.05 0.63 Q14 1 0.1486 -0.0135 0.5376 11.00000 0.05 0.62 Q15 1 0.3528 0.2391 0.8696 11.00000 0.05 0.61 Q16 1 0.0818 0.2874 0.8925 11.00000 0.05 0.61 Q17 1 0.3900 0.5102 0.6386 11.00000 0.05 0.60 Q18 1 0.1902 0.0421 0.5757 11.00000 0.05 0.59 Q19 1 0.4375 0.3270 0.7902 11.00000 0.05 0.59 Q20 1 0.7942 0.4674 0.4306 11.00000 0.05 0.58 Q21 1 0.4368 0.2964 0.6095 11.00000 0.05 0.58 Q22 1 0.3381 0.4163 0.6777 11.00000 0.05 0.58 Q23 1 0.2181 0.1038 0.7610 11.00000 0.05 0.58 ; 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23 15 2 -4.3016 0.0232 23 15 3 20.8933 -1.3615 24 0 0 -15.7084 1.5820 24 0 2 -2.9921 0.2647 24 0 4 8.1822 -0.3921 24 0 6 12.1005 -0.0451 24 0 8 10.7577 3.5117 24 0 10 -0.7875 6.4696 24 0 12 -2.4977 4.0972 24 1 0 -1.5011 1.5200 24 1 1 -11.4231 -0.1984 24 1 2 -9.1690 0.9160 24 1 3 -1.9915 1.2801 24 1 4 -14.3016 0.6892 24 1 5 16.8155 0.3085 24 1 6 -5.1188 0.0170 24 1 7 10.3435 -0.8864 24 1 8 17.5060 -0.0965 24 1 9 -10.0822 -1.2128 24 1 10 2.2479 -0.3641 24 1 11 8.3739 -0.6402 24 1 12 -31.6245 0.3496 24 1 13 -8.6380 0.0976 24 2 0 -1.8091 3.1947 24 2 1 27.0696 -0.3466 24 2 2 -6.9722 0.0488 24 2 3 28.9757 0.3348 24 2 4 3.4223 -0.1927 24 2 5 -0.8793 0.5048 24 2 6 -7.3128 0.2596 24 2 7 15.3452 -0.1299 24 2 8 2.2522 -0.5769 24 2 9 16.4935 -0.4237 24 2 10 8.4574 -1.2679 24 2 11 0.7321 -0.1378 24 2 12 -4.3502 -0.5509 24 2 13 11.8822 0.0822 24 3 0 -9.3598 2.4052 24 3 1 -28.4516 -0.6227 24 3 2 1.3584 -0.3517 24 3 3 -29.9876 -0.0356 24 3 4 -18.4774 -0.3232 24 3 5 -17.0427 0.1529 24 3 6 -18.5823 0.0628 24 3 7 -22.2735 0.4892 24 3 8 0.8991 -0.0047 24 3 9 -9.8116 0.9892 24 3 10 5.3665 0.4340 24 3 11 13.5428 0.3250 24 3 12 -2.4620 0.8247 24 3 13 2.2794 -0.1407 24 4 0 -20.0711 5.8541 24 4 1 8.6806 0.7861 24 4 2 6.1048 -0.5486 24 4 3 12.9414 -0.5271 24 4 4 13.4059 -0.3078 24 4 5 6.2373 -0.0207 24 4 6 -4.4447 -0.0281 24 4 7 -9.3350 0.0404 24 4 8 -4.2398 -0.2123 24 4 9 -9.3066 0.5931 24 4 10 -7.8756 -0.3689 24 4 11 0.9581 0.6275 24 4 12 -5.7349 -0.5175 24 4 13 -0.5535 0.1400 24 5 0 6.7250 1.1323 24 5 1 -6.4863 0.0500 24 5 2 -1.1013 -0.2494 24 5 3 -10.0844 0.4996 24 5 4 -6.1711 0.0134 24 5 5 -29.4511 -0.2996 24 5 6 -1.6339 -0.3014 24 5 7 -25.5962 0.0324 24 5 8 0.9181 -0.8523 24 5 9 -19.8980 -0.1082 24 5 10 15.0377 0.2523 24 5 11 -9.9034 -0.3428 24 5 12 20.8064 1.2899 24 6 0 -17.5975 2.5974 24 6 1 -17.0300 0.5732 24 6 2 -5.5424 0.3307 24 6 3 -10.7136 -0.3956 24 6 4 10.4703 -0.2753 24 6 5 1.8350 -0.1229 24 6 6 11.3244 0.3917 24 6 7 -2.8142 -0.0708 24 6 8 8.1647 0.2694 24 6 9 -3.1897 -0.2053 24 6 10 -10.4456 0.6749 24 6 11 -5.2575 -0.8989 24 6 12 -5.4422 0.8394 24 7 0 -13.7319 0.2600 24 7 1 0.1681 -0.1396 24 7 2 8.8097 0.2642 24 7 3 -9.6521 0.0754 24 7 4 8.8807 0.2236 24 7 5 -12.4190 -0.2108 24 7 6 22.3220 -0.8267 24 7 7 -9.1186 -0.4494 24 7 8 24.1793 -0.5894 24 7 9 -11.3379 -0.6606 24 7 10 -6.4478 0.0524 24 7 11 -6.5392 -0.1063 24 8 0 10.2084 -1.8459 24 8 1 8.0147 0.2420 24 8 2 5.2235 0.4182 24 8 3 6.6959 -0.0397 24 8 4 -15.0348 0.0576 24 8 5 -5.3796 -0.3208 24 8 6 -3.3407 -0.4975 24 8 7 -8.6537 0.4097 24 8 8 18.5238 0.0811 24 8 9 -0.3413 -0.1953 24 8 10 3.3583 -0.1678 24 8 11 0.5724 -1.4231 24 9 0 16.7889 0.9538 24 9 1 -22.3700 0.5189 24 9 2 8.7540 0.3806 24 9 3 -23.1368 0.9128 24 9 4 -7.5702 -0.5075 24 9 5 -3.8419 0.1304 24 9 6 5.7266 -0.3295 24 9 7 4.5629 -0.2651 24 9 8 0.7755 -0.1783 24 9 9 -5.8876 0.2247 24 9 10 -12.6367 -0.2479 24 10 0 -1.8342 -1.7276 24 10 1 25.2964 -0.3277 24 10 2 -1.9225 0.9819 24 10 3 39.7506 -0.6333 24 10 4 1.3895 -0.2180 24 10 5 8.2381 -0.3314 24 10 6 7.4036 -0.0746 24 10 7 -3.7561 -0.2633 24 10 8 -0.9976 0.8734 24 10 9 -2.5514 -0.1117 24 11 0 23.0816 1.1794 24 11 1 12.3686 0.4074 24 11 2 -5.1624 -0.2049 24 11 3 5.2381 0.4440 24 11 4 -24.4232 -0.2325 24 11 5 -5.9236 -0.1346 24 11 6 -8.9805 -0.1058 24 11 7 4.2831 0.1854 24 11 8 0.3181 -0.7986 24 12 0 -23.5774 0.0374 24 12 1 13.5714 0.0805 24 12 2 -2.8284 0.5049 24 12 3 17.4293 -0.4906 24 12 4 15.3572 -0.4017 24 12 5 -1.7989 -0.4079 24 12 6 11.4265 0.4157 24 13 0 -13.4848 0.0835 24 13 1 25.0940 0.2533 24 13 2 -4.2661 -0.8840 24 13 3 14.6635 -0.7165 25 0 2 -17.1804 1.2151 25 0 4 24.6330 0.3112 25 0 6 33.4049 -1.3128 25 0 8 -9.5963 -2.1771 25 0 10 -2.6499 -1.1309 25 1 1 -18.7897 1.5649 25 1 2 25.8159 -0.2522 25 1 3 -10.2496 -0.2868 25 1 4 16.2125 0.9588 25 1 5 6.2467 -0.5164 25 1 6 6.4295 -0.0167 25 1 7 19.2142 0.1632 25 1 8 27.3719 -1.0280 25 1 9 7.0899 0.8715 25 1 10 8.9448 -1.1981 25 1 11 -1.1872 0.4723 25 2 1 -3.9536 1.9495 25 2 2 -15.8380 -0.2511 25 2 3 -9.8272 0.0615 25 2 4 0.2552 0.1500 25 2 5 -24.0774 0.8302 25 2 6 13.9240 0.4226 25 2 7 0.0480 0.2455 25 2 8 -12.3983 0.4087 25 2 9 15.6738 0.1097 25 2 10 11.6474 0.3172 25 2 11 -13.1002 0.6249 25 3 1 3.3642 2.2015 25 3 2 22.4773 0.1570 25 3 3 9.1198 -0.6808 25 3 4 14.6437 -0.5276 25 3 5 1.0223 0.1904 25 3 6 3.4243 -0.4873 25 3 7 -4.0002 -0.4027 25 3 8 6.4651 0.3575 25 3 9 8.6151 -1.0218 25 3 10 9.9489 0.4711 25 3 11 -2.5810 -1.8830 25 4 1 -6.8445 0.5365 25 4 2 -28.2964 0.0218 25 4 3 -4.5927 -0.9142 25 4 4 -19.9703 -0.0739 25 4 5 -22.0558 0.9307 25 4 6 -24.9607 0.4769 25 4 7 -13.7177 -0.0641 25 4 8 -17.8329 0.9129 25 4 9 1.9838 -0.5430 25 4 10 -6.6426 1.0789 25 5 1 -14.1009 2.4550 25 5 2 -27.7197 0.0774 25 5 3 13.5549 -0.9673 25 5 4 2.6250 -0.2783 25 5 5 10.9118 -0.3887 25 5 6 -11.8880 0.4642 25 5 7 -8.8797 0.0913 25 5 8 -14.6397 0.6990 25 5 9 -18.9960 0.7205 25 5 10 -0.3273 0.6170 25 6 1 9.7486 -0.8077 25 6 2 -1.6223 -0.2677 25 6 3 8.0579 0.2041 25 6 4 -12.5658 -0.1677 25 6 5 2.1573 0.4595 25 6 6 -11.4875 -0.3893 25 6 7 9.4522 -1.3925 25 6 8 -6.5814 -0.5888 25 6 9 8.7171 -0.7331 25 7 1 -10.6824 0.3190 25 7 2 -13.8877 0.4366 25 7 3 -3.3750 0.3949 25 7 4 -5.7175 -0.6086 25 7 5 4.9343 0.2668 25 7 6 -3.1949 -0.4480 25 7 7 12.7371 -0.2234 25 7 8 1.5777 0.4814 25 7 9 14.9058 -0.4752 25 8 1 7.0504 -0.0483 25 8 2 -22.3439 -0.1989 25 8 3 15.7445 -0.1276 25 8 4 -5.0467 0.4887 25 8 5 14.3536 -0.7306 25 8 6 -5.6149 -0.4360 25 8 7 19.5308 -1.0442 25 8 8 -5.5821 -1.0135 25 9 1 8.8805 -0.6390 25 9 2 28.0747 -0.0547 25 9 3 -6.5278 1.1166 25 9 4 17.1455 -0.6723 25 9 5 -5.9642 -0.3398 25 9 6 -3.1213 -0.6792 25 9 7 17.6351 0.0230 25 10 1 17.1609 0.5168 25 10 2 -14.5971 1.6011 25 10 3 -17.3592 0.0493 25 10 4 -4.3691 1.3903 25 10 5 -12.5564 -0.0465 25 11 1 -7.0910 0.4840 25 11 2 34.5053 -0.0674 25 11 3 1.7986 0.4383 26 0 0 -46.1721 -0.3384 26 0 2 -35.0822 -0.0568 26 0 4 -15.6599 -0.7279 26 0 6 23.0228 -0.8658 26 0 8 15.0706 0.8936 26 1 0 11.6227 1.2582 26 1 1 -11.2597 0.1313 26 1 2 -6.9394 1.2494 26 1 3 -5.7881 0.5407 26 1 4 -14.3169 0.4539 26 1 5 33.2342 -0.0888 26 1 6 -7.4549 0.6549 26 1 7 3.3852 -0.0990 26 1 8 5.0982 -0.6501 26 2 0 8.0880 1.8662 26 2 1 8.1401 0.4617 26 2 2 -1.6143 1.3103 26 2 3 20.5847 0.2392 26 2 4 2.4756 -0.4141 26 2 5 6.7384 -0.7498 26 2 6 7.3527 -0.1548 26 2 7 14.6778 -0.6543 26 2 8 15.3325 -0.5935 26 3 0 -12.1658 1.7267 26 3 1 1.8664 0.4078 26 3 2 -5.0601 -0.1686 26 3 3 -4.3658 -0.4924 26 3 4 -15.7315 0.4477 26 3 5 6.8996 0.3086 26 3 6 -16.4763 1.6812 26 3 7 -4.4573 0.6721 26 3 8 0.4947 -0.1257 26 4 0 9.2761 3.6837 26 4 1 -15.3327 0.6137 26 4 2 14.7288 0.5457 26 4 3 -2.0540 -0.7256 26 4 4 10.2610 -0.9274 26 4 5 6.7251 -0.3727 26 4 6 -4.3808 -0.5163 26 4 7 -15.1545 0.3974 26 5 0 14.3499 -0.9622 26 5 1 -7.5346 0.3433 26 5 2 1.1735 -0.5744 26 5 3 -14.2442 -0.3307 26 5 4 -7.5780 0.9687 26 5 5 -8.8697 -0.2889 26 5 6 -10.6654 1.1451 26 5 7 -6.0670 -0.1849 26 6 0 -22.2973 1.7642 26 6 1 -22.1646 0.4867 26 6 2 -13.5005 0.4274 26 6 3 -14.9265 0.3972 26 6 4 11.5502 -0.4947 26 6 5 -9.5286 0.4336 26 6 6 1.3415 0.2642 26 7 0 12.8154 -1.5415 26 7 1 -3.7654 -0.6204 26 7 2 16.1136 -0.8457 26 7 3 -5.4594 -0.1811 26 7 4 11.7258 0.3069 26 7 5 -1.5800 0.6188 26 8 0 -5.9672 -0.6890 26 8 1 4.0075 -0.1549 26 8 2 -5.3252 0.4076 26 8 3 2.9491 -0.1220 27 0 2 -23.7828 0.6105 27 0 4 20.6872 -0.2325 27 1 1 -21.7061 0.5600 27 1 2 0.5356 0.6808 27 1 3 -17.6657 0.5705 27 1 4 -1.6577 0.3611 27 2 1 -0.9460 0.3433 27 2 2 7.0545 0.6410 27 2 3 -19.5599 -0.3249 27 2 4 7.1571 0.5982 27 3 1 26.5136 1.9299 27 3 2 -7.2339 0.7171 27 3 3 11.0827 0.4705 27 4 1 6.3711 -0.0357 27 4 2 4.0004 0.1301 0 0 0 0.0 0.0 ; _shelx_fab_checksum 31031 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 Ag1 Ag 0.08501(3) 0.36252(3) 0.96225(4) 0.0322(2) Uani 1 1 d . U . . . Ag2 Ag 0.45603(4) 0.41454(3) 0.63247(4) 0.0341(2) Uani 1 1 d . U . . . Ag3 Ag 0.56327(3) 0.49470(3) 0.60176(3) 0.02196(17) Uani 1 1 d . U . . . Ag4 Ag 0.49618(3) 0.60158(3) 0.56269(3) 0.02223(17) Uani 1 1 d . U . . . Ag04 Ag 0.14023(3) 0.03957(3) 0.58069(4) 0.0309(2) Uani 1 1 d . U . . . Ag5 Ag 0.60582(3) 0.56069(3) 0.49895(3) 0.02200(17) Uani 1 1 d . U . . . S1 S 0.46899(9) 0.36416(9) 0.53499(11) 0.0214(5) Uani 1 1 d . U . . . S2 S 0.63983(9) 0.45999(10) 0.52951(11) 0.0209(5) Uani 1 1 d . U . . . S3 S 0.45973(9) 0.52696(9) 0.63397(10) 0.0197(5) Uani 1 1 d . U . . . F00F F 0.3457(2) 0.7564(3) 0.6501(3) 0.0456(16) Uani 1 1 d . U . . . F00H F 0.6440(3) 0.3488(2) 0.7590(3) 0.0485(17) Uani 1 1 d . U . . . F00I F 0.4272(3) 0.7502(3) 0.7008(3) 0.0484(16) Uani 1 1 d . U . . . F00J F 0.7014(2) 0.4242(3) 0.7536(3) 0.0505(17) Uani 1 1 d . U . . . F00K F 0.7722(3) 0.6408(3) 0.3561(3) 0.0622(19) Uani 1 1 d . U . . . F00M F 0.6219(3) 0.4268(3) 0.8059(3) 0.0624(19) Uani 1 1 d . U . . . F00N F 0.4239(3) 0.8085(3) 0.6273(3) 0.067(2) Uani 1 1 d . U . . . F01P F 0.7673(4) 0.6930(4) 0.4311(4) 0.112(3) Uani 1 1 d . U . . . F01V F 0.8185(3) 0.6171(6) 0.4336(5) 0.138(4) Uani 1 1 d . U . . . O00A O 0.5690(3) 0.3973(3) 0.6813(3) 0.0284(15) Uani 1 1 d . U . . . O00C O 0.6168(2) 0.4839(3) 0.6919(3) 0.0251(13) Uani 1 1 d . U . . . O1 O 0.6885(3) 0.5673(3) 0.3992(3) 0.0270(14) Uani 1 1 d . U . . . O2 O 0.7012(3) 0.6106(3) 0.4869(3) 0.0287(15) Uani 1 1 d . U . . . O3 O 0.3942(3) 0.6876(3) 0.5681(3) 0.0304(15) Uani 1 1 d . U . . . O4 O 0.4844(3) 0.6924(3) 0.6152(3) 0.0261(14) Uani 1 1 d . U . . . N1 N 0.2208(3) 0.0792(4) 0.6319(4) 0.0294(17) Uani 1 1 d . U . . . N2 N 0.2982(3) 0.1982(3) 0.7987(3) 0.0226(15) Uani 1 1 d . U . . . N3 N 0.1321(3) 0.2825(3) 0.9212(4) 0.0268(16) Uani 1 1 d . U . . . N4 N 0.4176(3) 0.3638(3) 0.7097(4) 0.0278(16) Uani 1 1 d . U . . . C1 C 0.2516(4) 0.0437(4) 0.6687(4) 0.0284(19) Uani 1 1 d . U . . . H1 H 0.247714 0.002814 0.665439 0.034 Uiso 1 1 calc R U . . . C2 C 0.2280(4) 0.1362(4) 0.6356(4) 0.0268(19) Uani 1 1 d . U . . . H2 H 0.207037 0.160104 0.609266 0.032 Uiso 1 1 calc R U . . . C3 C 0.2641(4) 0.1626(4) 0.6756(4) 0.0258(19) Uani 1 1 d . U . . . H3 H 0.268414 0.203644 0.675810 0.031 Uiso 1 1 calc R U . . . C4 C 0.2952(4) 0.1280(4) 0.7169(4) 0.0227(17) Uani 1 1 d . U . . . C5 C 0.2895(4) 0.0675(4) 0.7119(4) 0.0277(19) Uani 1 1 d . U . . . H5 H 0.310752 0.042583 0.737097 0.033 Uiso 1 1 calc R U . . . C6 C 0.3343(4) 0.1567(4) 0.7624(4) 0.0241(18) Uani 1 1 d . U . . . H6A H 0.352135 0.126382 0.787180 0.029 Uiso 1 1 calc R U . . . H6B H 0.367386 0.178068 0.743634 0.029 Uiso 1 1 calc R U . . . C7 C 0.2596(4) 0.1650(4) 0.8399(4) 0.0255(18) Uani 1 1 d . U . . . H7A H 0.285322 0.146876 0.869478 0.031 Uiso 1 1 calc R U . . . H7B H 0.238566 0.133531 0.819168 0.031 Uiso 1 1 calc R U . . . C8 C 0.2136(4) 0.2044(4) 0.8688(4) 0.0209(17) Uani 1 1 d . U . . . C9 C 0.2104(4) 0.2091(4) 0.9273(4) 0.0278(19) Uani 1 1 d . U . . . H9 H 0.236180 0.186174 0.950388 0.033 Uiso 1 1 calc R U . . . C10 C 0.1690(4) 0.2481(4) 0.9540(4) 0.0246(18) Uani 1 1 d . U . . . H10 H 0.166884 0.250103 0.994555 0.029 Uiso 1 1 calc R U . . . C11 C 0.1338(4) 0.2767(4) 0.8632(4) 0.0250(18) Uani 1 1 d . U . . . H11 H 0.107247 0.299374 0.840696 0.030 Uiso 1 1 calc R U . . . C12 C 0.1739(4) 0.2380(4) 0.8352(4) 0.0238(18) Uani 1 1 d . U . . . H12 H 0.174074 0.234875 0.794649 0.029 Uiso 1 1 calc R U . . . C13 C 0.3385(4) 0.2389(4) 0.8301(4) 0.0266(19) Uani 1 1 d . U . . . H13A H 0.370647 0.216560 0.849304 0.032 Uiso 1 1 calc R U . . . H13B H 0.315366 0.259672 0.859862 0.032 Uiso 1 1 calc R U . . . C14 C 0.3667(4) 0.2832(4) 0.7887(4) 0.0244(17) Uani 1 1 d . U . . . C15 C 0.3292(4) 0.3204(4) 0.7550(4) 0.0253(19) Uani 1 1 d . U . . . H15 H 0.286824 0.319005 0.758457 0.030 Uiso 1 1 calc R U . . . C16 C 0.3570(4) 0.3595(4) 0.7161(4) 0.0296(19) Uani 1 1 d . U . . . H16 H 0.332230 0.383828 0.693497 0.035 Uiso 1 1 calc R U . . . C17 C 0.4531(4) 0.3279(4) 0.7424(5) 0.031(2) Uani 1 1 d . U . . . H17 H 0.495309 0.329656 0.737688 0.038 Uiso 1 1 calc R U . . . C18 C 0.4293(4) 0.2889(4) 0.7824(4) 0.0274(19) Uani 1 1 d . U . . . H18 H 0.455400 0.266116 0.805371 0.033 Uiso 1 1 calc R U . . . C19 C 0.4874(4) 0.2423(4) 0.5305(5) 0.027(2) Uani 1 1 d . U . . . H19A H 0.513914 0.250263 0.497968 0.041 Uiso 1 1 calc R U . . . H19B H 0.471343 0.202847 0.527173 0.041 Uiso 1 1 calc R U . . . H19C H 0.510031 0.245899 0.566214 0.041 Uiso 1 1 calc R U . . . C20 C 0.3965(4) 0.2763(4) 0.5850(5) 0.040(3) Uani 1 1 d . U . . . H20A H 0.365988 0.306599 0.588715 0.060 Uiso 1 1 calc R U . . . H20B H 0.422790 0.276949 0.618577 0.060 Uiso 1 1 calc R U . . . H20C H 0.377028 0.238251 0.582183 0.060 Uiso 1 1 calc R U . . . C21 C 0.3968(4) 0.2828(4) 0.4754(5) 0.031(2) Uani 1 1 d . U . . . H21A H 0.365373 0.312496 0.475688 0.047 Uiso 1 1 calc R U . . . H21B H 0.378409 0.244207 0.473117 0.047 Uiso 1 1 calc R U . . . H21C H 0.422857 0.288747 0.442125 0.047 Uiso 1 1 calc R U . . . C22 C 0.4341(4) 0.2873(4) 0.5305(5) 0.0276(19) Uani 1 1 d . U . . . C23 C 0.6427(4) 0.4080(4) 0.7555(5) 0.0311(19) Uani 1 1 d . U . . . C24 C 0.6064(4) 0.4310(4) 0.7044(4) 0.0256(17) Uani 1 1 d . U . . . C25 C 0.4601(4) 0.5038(4) 0.7529(4) 0.030(2) Uani 1 1 d . U . . . H25A H 0.425249 0.479375 0.744595 0.046 Uiso 1 1 calc R U . . . H25B H 0.457705 0.517893 0.792427 0.046 Uiso 1 1 calc R U . . . H25C H 0.496826 0.481001 0.748023 0.046 Uiso 1 1 calc R U . . . C26 C 0.4036(4) 0.5942(4) 0.7193(4) 0.029(2) Uani 1 1 d . U . . . H26A H 0.400008 0.622111 0.687817 0.043 Uiso 1 1 calc R U . . . H26B H 0.406332 0.615266 0.755698 0.043 Uiso 1 1 calc R U . . . H26C H 0.368412 0.568857 0.719833 0.043 Uiso 1 1 calc R U . . . C27 C 0.5184(4) 0.5947(5) 0.7193(5) 0.036(2) Uani 1 1 d . U . . . H27A H 0.554046 0.570576 0.713926 0.054 Uiso 1 1 calc R U . . . H27B H 0.518487 0.610992 0.758083 0.054 Uiso 1 1 calc R U . . . H27C H 0.518548 0.626421 0.691309 0.054 Uiso 1 1 calc R U . . . C28 C 0.4610(4) 0.5570(4) 0.7108(4) 0.0236(17) Uani 1 1 d . U . . . C29 C 0.7289(4) 0.5166(4) 0.5980(5) 0.030(2) Uani 1 1 d . U . . . H29A H 0.725787 0.551013 0.573540 0.045 Uiso 1 1 calc R U . . . H29B H 0.768436 0.515767 0.616243 0.045 Uiso 1 1 calc R U . . . H29C H 0.697763 0.517970 0.627512 0.045 Uiso 1 1 calc R U . . . C30 C 0.7638(4) 0.4594(5) 0.5087(4) 0.034(2) Uani 1 1 d . U . . . H30A H 0.756253 0.424935 0.485134 0.051 Uiso 1 1 calc R U . . . H30B H 0.805203 0.458603 0.522584 0.051 Uiso 1 1 calc R U . . . H30C H 0.757455 0.494421 0.485657 0.051 Uiso 1 1 calc R U . . . C31 C 0.7277(4) 0.4044(4) 0.5972(5) 0.033(2) Uani 1 1 d . U . . . H31A H 0.700868 0.406616 0.630306 0.050 Uiso 1 1 calc R U . . . H31B H 0.769275 0.401439 0.610477 0.050 Uiso 1 1 calc R U . . . H31C H 0.717703 0.370075 0.574319 0.050 Uiso 1 1 calc R U . . . C32 C 0.7204(4) 0.4597(4) 0.5602(4) 0.0277(19) Uani 1 1 d . U . . . C33 C 0.7703(5) 0.6343(6) 0.4123(6) 0.059(3) Uani 1 1 d . U . . . C34 C 0.7151(4) 0.6009(5) 0.4345(5) 0.033(2) Uani 1 1 d . U . . . C35 C 0.4063(4) 0.7554(4) 0.6447(5) 0.0304(19) Uani 1 1 d . U . . . C36 C 0.4312(4) 0.7057(4) 0.6040(5) 0.0278(18) Uani 1 1 d . U . . . 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 Ag1 0.0268(4) 0.0207(4) 0.0492(6) -0.0070(4) 0.0099(4) 0.0000(3) Ag2 0.0521(5) 0.0219(4) 0.0284(5) -0.0025(3) 0.0104(4) -0.0120(3) Ag3 0.0207(3) 0.0196(4) 0.0255(4) 0.0014(3) 0.0014(3) 0.0018(3) Ag4 0.0239(3) 0.0192(4) 0.0236(4) 0.0011(3) 0.0020(3) 0.0013(3) Ag04 0.0239(4) 0.0401(5) 0.0289(5) -0.0098(4) 0.0011(3) -0.0056(3) Ag5 0.0223(3) 0.0175(4) 0.0262(4) 0.0008(3) 0.0019(3) 0.0007(3) S1 0.0242(11) 0.0132(11) 0.0270(14) -0.0001(10) -0.0013(10) -0.0026(9) S2 0.0194(10) 0.0191(12) 0.0241(14) -0.0011(10) -0.0032(10) -0.0011(8) S3 0.0207(11) 0.0182(11) 0.0203(13) -0.0030(10) -0.0024(9) -0.0019(9) F00F 0.038(3) 0.037(4) 0.062(5) -0.017(3) -0.004(3) 0.015(2) F00H 0.081(4) 0.024(3) 0.041(4) 0.011(3) -0.033(3) -0.005(3) F00I 0.049(3) 0.050(4) 0.046(4) -0.022(3) -0.002(3) 0.015(3) F00J 0.044(3) 0.046(4) 0.061(5) 0.029(3) -0.023(3) -0.008(3) F00K 0.070(4) 0.079(5) 0.038(4) -0.017(3) 0.017(3) -0.036(4) F00M 0.083(4) 0.078(5) 0.027(4) -0.005(3) -0.004(3) 0.033(4) F00N 0.097(5) 0.014(3) 0.088(6) -0.006(3) 0.028(4) -0.007(3) F01P 0.151(7) 0.105(6) 0.079(6) -0.046(5) 0.043(6) -0.089(5) F01V 0.033(4) 0.248(10) 0.133(8) 0.090(8) -0.008(5) -0.027(5) O00A 0.035(3) 0.012(3) 0.038(4) -0.003(3) -0.006(3) 0.000(3) O00C 0.026(3) 0.023(3) 0.026(3) 0.001(3) -0.004(3) 0.004(2) O1 0.039(3) 0.017(3) 0.025(4) -0.002(3) -0.001(3) -0.001(3) O2 0.027(3) 0.031(4) 0.027(4) -0.003(3) 0.009(3) -0.007(3) O3 0.034(3) 0.026(4) 0.031(4) -0.001(3) -0.001(3) -0.007(3) O4 0.029(3) 0.018(3) 0.031(4) -0.005(3) 0.003(3) 0.002(2) N1 0.023(3) 0.033(4) 0.033(4) -0.008(3) 0.000(3) -0.004(3) N2 0.028(3) 0.019(3) 0.021(4) -0.001(3) 0.001(3) -0.001(3) N3 0.028(4) 0.025(4) 0.028(4) -0.001(3) 0.004(3) -0.001(3) N4 0.029(3) 0.025(4) 0.029(4) -0.001(3) 0.010(3) -0.004(3) C1 0.027(4) 0.025(4) 0.033(5) -0.006(4) -0.003(4) -0.007(3) C2 0.023(4) 0.026(4) 0.031(5) -0.004(4) -0.003(3) 0.003(3) C3 0.021(4) 0.025(4) 0.032(5) -0.007(4) -0.001(3) 0.001(3) C4 0.016(3) 0.027(4) 0.025(4) -0.007(3) 0.003(3) 0.002(3) C5 0.021(4) 0.033(4) 0.029(5) -0.004(4) -0.002(3) 0.000(3) C6 0.023(4) 0.027(4) 0.023(5) -0.006(3) 0.001(3) 0.001(3) C7 0.031(4) 0.017(4) 0.028(5) -0.002(4) 0.003(3) 0.005(3) C8 0.027(4) 0.011(4) 0.025(4) 0.006(3) 0.005(3) 0.002(3) C9 0.032(4) 0.025(4) 0.026(4) 0.005(4) 0.009(4) 0.006(3) C10 0.029(4) 0.027(4) 0.017(4) 0.000(3) 0.004(3) 0.000(3) C11 0.022(4) 0.023(4) 0.030(4) 0.002(4) -0.006(4) 0.004(3) C12 0.025(4) 0.017(4) 0.029(4) 0.003(3) 0.000(3) 0.004(3) C13 0.030(4) 0.020(4) 0.029(5) 0.002(3) -0.005(4) -0.002(3) C14 0.026(3) 0.021(4) 0.026(4) -0.005(3) -0.001(3) -0.003(3) C15 0.023(4) 0.023(4) 0.029(5) 0.000(3) -0.002(3) -0.006(3) C16 0.031(4) 0.027(4) 0.031(5) 0.002(4) 0.001(4) -0.002(4) C17 0.031(4) 0.028(4) 0.035(5) 0.003(4) 0.006(4) -0.004(3) C18 0.027(4) 0.025(4) 0.030(5) -0.002(3) -0.003(4) 0.004(3) C19 0.027(4) 0.017(4) 0.038(6) -0.004(4) -0.015(4) -0.002(3) C20 0.044(6) 0.031(6) 0.044(6) -0.005(5) 0.014(5) -0.014(4) C21 0.027(5) 0.029(5) 0.038(6) 0.001(5) -0.006(4) -0.009(4) C22 0.028(4) 0.021(4) 0.034(5) -0.002(4) -0.001(4) -0.006(3) C23 0.043(4) 0.025(4) 0.025(5) -0.002(4) -0.003(4) -0.002(4) C24 0.030(4) 0.025(4) 0.022(4) -0.004(3) 0.002(3) 0.001(3) C25 0.037(5) 0.029(5) 0.025(5) 0.000(4) -0.002(4) 0.007(4) C26 0.030(4) 0.022(5) 0.035(6) -0.002(4) -0.001(4) 0.001(4) C27 0.034(5) 0.044(6) 0.029(6) -0.004(5) -0.019(4) 0.002(4) C28 0.032(4) 0.023(4) 0.016(4) -0.007(3) 0.001(4) -0.001(3) C29 0.016(4) 0.032(5) 0.042(6) -0.004(4) -0.002(4) 0.005(4) C30 0.027(4) 0.045(6) 0.029(6) -0.001(5) -0.007(4) 0.010(4) C31 0.036(5) 0.029(5) 0.035(6) 0.002(4) 0.001(4) 0.006(4) C32 0.023(4) 0.030(4) 0.030(5) 0.001(4) -0.009(3) 0.000(3) C33 0.045(5) 0.089(6) 0.044(5) -0.013(5) 0.010(4) -0.035(5) C34 0.027(4) 0.042(5) 0.028(4) -0.010(4) -0.002(4) -0.015(4) C35 0.034(4) 0.017(4) 0.040(5) -0.009(4) 0.001(4) 0.003(3) C36 0.031(4) 0.021(4) 0.032(5) -0.004(4) 0.008(4) 0.003(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Ag4 Ag1 Ag3 90.63(3) 2_565 6_557 ? S1 Ag1 Ag3 81.74(5) 6_557 6_557 ? S1 Ag1 Ag4 52.31(6) 6_557 2_565 ? S2 Ag1 Ag3 47.36(5) 6_557 6_557 ? S2 Ag1 Ag4 89.35(6) 6_557 2_565 ? S2 Ag1 S1 117.55(7) 6_557 6_557 ? N3 Ag1 Ag3 126.0(2) . 6_557 ? N3 Ag1 Ag4 142.4(2) . 2_565 ? N3 Ag1 S1 118.23(19) . 6_557 ? N3 Ag1 S2 120.56(19) . 6_557 ? Ag3 Ag2 Ag5 90.26(3) . 5_666 ? S1 Ag2 Ag3 88.66(5) . . ? S1 Ag2 Ag5 47.51(5) . 5_666 ? S1 Ag2 S3 117.32(8) . . ? S3 Ag2 Ag3 52.03(5) . . ? S3 Ag2 Ag5 81.85(6) . 5_666 ? N4 Ag2 Ag3 140.0(2) . . ? N4 Ag2 Ag5 129.5(2) . 5_666 ? N4 Ag2 S1 120.3(2) . . ? N4 Ag2 S3 120.4(2) . . ? Ag2 Ag3 Ag1 71.47(2) . 6_657 ? Ag4 Ag3 Ag1 131.44(3) . 6_657 ? Ag4 Ag3 Ag2 99.89(3) . . ? Ag5 Ag3 Ag1 93.19(3) . 6_657 ? Ag5 Ag3 Ag2 136.93(3) . . ? Ag5 Ag3 Ag4 60.14(2) . . ? S2 Ag3 Ag1 48.15(5) . 6_657 ? S2 Ag3 Ag2 119.12(6) . . ? S2 Ag3 Ag4 112.96(6) . . ? S2 Ag3 Ag5 53.96(6) . . ? S2 Ag3 S3 154.63(8) . . ? S3 Ag3 Ag1 121.18(5) . 6_657 ? S3 Ag3 Ag2 53.46(5) . . ? S3 Ag3 Ag4 53.19(6) . . ? S3 Ag3 Ag5 112.17(6) . . ? O00C Ag3 Ag1 102.57(14) . 6_657 ? O00C Ag3 Ag2 96.77(15) . . ? O00C Ag3 Ag4 126.00(14) . . ? O00C Ag3 Ag5 126.13(15) . . ? O00C Ag3 S2 102.32(15) . . ? O00C Ag3 S3 102.71(15) . . ? Ag1 Ag4 Ag04 71.27(2) 2_564 8_665 ? Ag3 Ag4 Ag1 137.80(3) . 2_564 ? Ag3 Ag4 Ag04 93.71(3) . 8_665 ? Ag5 Ag4 Ag1 100.67(3) . 2_564 ? Ag5 Ag4 Ag3 59.52(2) . . ? Ag5 Ag4 Ag04 131.22(3) . 8_665 ? S1 Ag4 Ag1 53.91(5) 5_666 2_564 ? S1 Ag4 Ag3 111.91(6) 5_666 . ? S1 Ag4 Ag04 121.20(6) 5_666 8_665 ? S1 Ag4 Ag5 53.42(5) 5_666 . ? S3 Ag4 Ag1 119.70(6) . 2_564 ? S3 Ag4 Ag3 53.62(5) . . ? S3 Ag4 Ag04 48.90(5) . 8_665 ? S3 Ag4 Ag5 111.99(6) . . ? S3 Ag4 S1 154.55(8) . 5_666 ? O4 Ag4 Ag1 95.16(15) . 2_564 ? O4 Ag4 Ag3 126.84(16) . . ? O4 Ag4 Ag04 101.63(14) . 8_665 ? O4 Ag4 Ag5 127.15(14) . . ? O4 Ag4 S1 102.67(17) . 5_666 ? O4 Ag4 S3 102.49(16) . . ? Ag5 Ag04 Ag4 90.96(3) 4_456 8_655 ? S2 Ag04 Ag4 82.59(5) 4_456 8_655 ? S2 Ag04 Ag5 52.74(5) 4_456 4_456 ? S3 Ag04 Ag4 47.78(5) 8_655 8_655 ? S3 Ag04 Ag5 89.51(6) 8_655 4_456 ? S3 Ag04 S2 118.78(8) 8_655 4_456 ? N1 Ag04 Ag4 126.05(19) . 8_655 ? N1 Ag04 Ag5 142.71(19) . 4_456 ? N1 Ag04 S2 120.8(2) . 4_456 ? N1 Ag04 S3 117.5(2) . 8_655 ? Ag3 Ag5 Ag2 132.63(3) . 5_666 ? Ag3 Ag5 Ag4 60.34(2) . . ? Ag3 Ag5 Ag04 100.62(3) . 4_556 ? Ag4 Ag5 Ag2 93.66(3) . 5_666 ? Ag4 Ag5 Ag04 137.63(3) . 4_556 ? Ag04 Ag5 Ag2 71.39(3) 4_556 5_666 ? S1 Ag5 Ag2 48.52(6) 5_666 5_666 ? S1 Ag5 Ag3 112.86(6) 5_666 . ? S1 Ag5 Ag4 53.57(6) 5_666 . ? S1 Ag5 Ag04 119.35(7) 5_666 4_556 ? S1 Ag5 S2 155.26(7) 5_666 . ? S2 Ag5 Ag2 121.71(6) . 5_666 ? S2 Ag5 Ag3 53.63(6) . . ? S2 Ag5 Ag4 112.85(6) . . ? S2 Ag5 Ag04 53.73(6) . 4_556 ? O2 Ag5 Ag2 99.82(16) . 5_666 ? O2 Ag5 Ag3 127.52(16) . . ? O2 Ag5 Ag4 128.29(15) . . ? O2 Ag5 Ag04 93.77(15) . 4_556 ? O2 Ag5 S1 102.60(16) . 5_666 ? O2 Ag5 S2 101.62(16) . . ? Ag2 S1 Ag1 95.56(8) . 6_657 ? Ag4 S1 Ag1 73.78(6) 5_666 6_657 ? Ag4 S1 Ag2 133.70(9) 5_666 . ? Ag5 S1 Ag1 132.61(9) 5_666 6_657 ? Ag5 S1 Ag2 83.97(7) 5_666 . ? Ag5 S1 Ag4 73.02(7) 5_666 5_666 ? C22 S1 Ag1 113.0(3) . 6_657 ? C22 S1 Ag2 114.5(3) . . ? C22 S1 Ag4 111.0(3) . 5_666 ? C22 S1 Ag5 110.0(3) . 5_666 ? Ag1 S2 Ag04 94.60(8) 6_657 4_556 ? Ag3 S2 Ag1 84.49(7) . 6_657 ? Ag3 S2 Ag04 131.91(9) . 4_556 ? Ag3 S2 Ag5 72.41(6) . . ? Ag5 S2 Ag1 132.62(9) . 6_657 ? Ag5 S2 Ag04 73.53(7) . 4_556 ? C32 S2 Ag1 114.4(3) . 6_657 ? C32 S2 Ag3 112.4(3) . . ? C32 S2 Ag04 111.5(3) . 4_556 ? C32 S2 Ag5 112.6(3) . . ? Ag3 S3 Ag2 74.51(6) . . ? Ag3 S3 Ag04 132.74(10) . 8_665 ? Ag4 S3 Ag2 132.90(10) . . ? Ag4 S3 Ag3 73.19(6) . . ? Ag4 S3 Ag04 83.31(7) . 8_665 ? Ag04 S3 Ag2 94.50(7) 8_665 . ? C28 S3 Ag2 111.8(3) . . ? C28 S3 Ag3 111.6(3) . . ? C28 S3 Ag4 111.5(3) . . ? C28 S3 Ag04 115.1(3) . 8_665 ? C24 O00C Ag3 101.9(6) . . ? C34 O2 Ag5 103.9(5) . . ? C36 O4 Ag4 101.9(6) . . ? C1 N1 Ag04 118.3(6) . . ? C2 N1 Ag04 120.8(6) . . ? C2 N1 C1 119.2(8) . . ? C7 N2 C6 110.1(7) . . ? C13 N2 C6 110.5(7) . . ? C13 N2 C7 110.5(7) . . ? C10 N3 Ag1 119.8(6) . . ? C11 N3 Ag1 120.0(6) . . ? C11 N3 C10 118.7(8) . . ? C16 N4 Ag2 119.3(7) . . ? C16 N4 C17 117.8(8) . . ? C17 N4 Ag2 121.4(6) . . ? N1 C1 H1 119.6 . . ? N1 C1 C5 120.9(9) . . ? C5 C1 H1 119.6 . . ? N1 C2 H2 118.2 . . ? N1 C2 C3 123.6(9) . . ? C3 C2 H2 118.2 . . ? C2 C3 H3 120.2 . . ? C2 C3 C4 119.7(9) . . ? C4 C3 H3 120.2 . . ? C3 C4 C6 120.4(8) . . ? C5 C4 C3 117.0(9) . . ? C5 C4 C6 122.6(9) . . ? C1 C5 H5 120.2 . . ? C4 C5 C1 119.6(9) . . ? C4 C5 H5 120.2 . . ? N2 C6 C4 111.0(7) . . ? N2 C6 H6A 109.4 . . ? N2 C6 H6B 109.4 . . ? C4 C6 H6A 109.4 . . ? C4 C6 H6B 109.4 . . ? H6A C6 H6B 108.0 . . ? N2 C7 H7A 109.3 . . ? N2 C7 H7B 109.3 . . ? N2 C7 C8 111.5(7) . . ? H7A C7 H7B 108.0 . . ? C8 C7 H7A 109.3 . . ? C8 C7 H7B 109.3 . . ? C9 C8 C7 121.4(8) . . ? C9 C8 C12 118.6(8) . . ? C12 C8 C7 120.0(9) . . ? C8 C9 H9 119.4 . . ? C8 C9 C10 121.1(9) . . ? C10 C9 H9 119.4 . . ? N3 C10 C9 120.3(9) . . ? N3 C10 H10 119.9 . . ? C9 C10 H10 119.9 . . ? N3 C11 H11 118.7 . . ? N3 C11 C12 122.5(8) . . ? C12 C11 H11 118.7 . . ? C8 C12 C11 118.7(9) . . ? C8 C12 H12 120.7 . . ? C11 C12 H12 120.7 . . ? N2 C13 H13A 109.5 . . ? N2 C13 H13B 109.5 . . ? N2 C13 C14 110.7(8) . . ? H13A C13 H13B 108.1 . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? C15 C14 C13 120.2(8) . . ? C18 C14 C13 122.0(8) . . ? C18 C14 C15 117.8(9) . . ? C14 C15 H15 120.9 . . ? C16 C15 C14 118.3(8) . . ? C16 C15 H15 120.9 . . ? N4 C16 C15 123.4(9) . . ? N4 C16 H16 118.3 . . ? C15 C16 H16 118.3 . . ? N4 C17 H17 118.8 . . ? N4 C17 C18 122.4(8) . . ? C18 C17 H17 118.8 . . ? C14 C18 H18 119.9 . . ? C17 C18 C14 120.2(9) . . ? C17 C18 H18 119.9 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C22 C19 H19A 109.5 . . ? C22 C19 H19B 109.5 . . ? C22 C19 H19C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C20 H20A 109.5 . . ? C22 C20 H20B 109.5 . . ? C22 C20 H20C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C22 C21 H21A 109.5 . . ? C22 C21 H21B 109.5 . . ? C22 C21 H21C 109.5 . . ? C19 C22 S1 107.2(6) . . ? C20 C22 S1 108.9(7) . . ? C20 C22 C19 107.5(8) . . ? C21 C22 S1 109.0(6) . . ? C21 C22 C19 111.3(8) . . ? C21 C22 C20 112.7(8) . . ? F00H C23 C24 113.8(8) . . ? F00J C23 F00H 104.8(8) . . ? F00J C23 C24 112.7(8) . . ? F00M C23 F00H 106.1(8) . . ? F00M C23 F00J 105.8(8) . . ? F00M C23 C24 112.9(8) . . ? O00A C24 O00C 127.7(9) . . ? O00A C24 C23 117.9(9) . . ? O00C C24 C23 114.3(8) . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C28 C25 H25A 109.5 . . ? C28 C25 H25B 109.5 . . ? C28 C25 H25C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C26 H26A 109.5 . . ? C28 C26 H26B 109.5 . . ? C28 C26 H26C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C28 C27 H27A 109.5 . . ? C28 C27 H27B 109.5 . . ? C28 C27 H27C 109.5 . . ? C25 C28 S3 107.8(6) . . ? C26 C28 S3 107.8(6) . . ? C26 C28 C25 109.8(7) . . ? C26 C28 C27 110.6(7) . . ? C27 C28 S3 109.4(6) . . ? C27 C28 C25 111.4(8) . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C32 C29 H29A 109.5 . . ? C32 C29 H29B 109.5 . . ? C32 C29 H29C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C30 H30A 109.5 . . ? C32 C30 H30B 109.5 . . ? C32 C30 H30C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C32 C31 H31A 109.5 . . ? C32 C31 H31B 109.5 . . ? C32 C31 H31C 109.5 . . ? C29 C32 S2 108.3(6) . . ? C30 C32 S2 107.1(7) . . ? C30 C32 C29 111.2(8) . . ? C30 C32 C31 111.4(8) . . ? C31 C32 S2 107.9(6) . . ? C31 C32 C29 110.7(8) . . ? F00K C33 F01P 101.5(11) . . ? F00K C33 C34 114.5(10) . . ? F01P C33 C34 109.4(10) . . ? F01V C33 F00K 113.8(11) . . ? F01V C33 F01P 102.6(11) . . ? F01V C33 C34 113.4(12) . . ? O1 C34 O2 127.5(9) . . ? O1 C34 C33 117.2(10) . . ? O2 C34 C33 115.3(9) . . ? F00F C35 F00I 104.3(8) . . ? F00F C35 C36 114.6(8) . . ? F00I C35 C36 112.6(8) . . ? F00N C35 F00F 107.6(8) . . ? F00N C35 F00I 105.3(8) . . ? F00N C35 C36 111.8(9) . . ? O3 C36 O4 133.3(9) . . ? O3 C36 C35 114.3(8) . . ? O4 C36 C35 112.4(9) . . ? 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 Ag1 Ag3 3.3560(11) 6_557 ? Ag1 Ag4 3.0157(11) 2_565 ? Ag1 S1 2.538(2) 6_557 ? Ag1 S2 2.511(2) 6_557 ? Ag1 N3 2.280(8) . ? Ag2 Ag3 3.0436(10) . ? Ag2 Ag5 3.3454(12) 5_666 ? Ag2 S1 2.520(3) . ? Ag2 S3 2.537(2) . ? Ag2 N4 2.269(8) . ? Ag3 Ag4 2.9604(10) . ? Ag3 Ag5 2.9360(11) . ? Ag3 S2 2.480(2) . ? Ag3 S3 2.490(2) . ? Ag3 O00C 2.384(6) . ? Ag4 Ag04 3.3203(10) 8_665 ? Ag4 Ag5 2.9544(10) . ? Ag4 S1 2.485(3) 5_666 ? Ag4 S3 2.476(2) . ? Ag4 O4 2.389(6) . ? Ag04 Ag5 3.0008(11) 4_456 ? Ag04 S2 2.523(3) 4_456 ? Ag04 S3 2.519(2) 8_655 ? Ag04 N1 2.297(7) . ? Ag5 S1 2.481(2) 5_666 ? Ag5 S2 2.490(2) . ? Ag5 O2 2.386(6) . ? S1 C22 1.897(9) . ? S2 C32 1.897(9) . ? S3 C28 1.885(9) . ? F00F C35 1.331(10) . ? F00H C23 1.337(11) . ? F00I C35 1.367(12) . ? F00J C23 1.336(11) . ? F00K C33 1.297(14) . ? F00M C23 1.312(11) . ? F00N C35 1.321(11) . ? F01P C33 1.395(16) . ? F01V C33 1.224(15) . ? O00A C24 1.236(10) . ? O00C C24 1.247(11) . ? O1 C34 1.250(11) . ? O2 C34 1.257(12) . ? O3 C36 1.224(11) . ? O4 C36 1.228(10) . ? N1 C1 1.344(12) . ? N1 C2 1.298(12) . ? N2 C6 1.480(11) . ? N2 C7 1.470(11) . ? N2 C13 1.463(11) . ? N3 C10 1.348(11) . ? N3 C11 1.334(12) . ? N4 C16 1.335(11) . ? N4 C17 1.349(12) . ? C1 H1 0.9300 . ? C1 C5 1.396(13) . ? C2 H2 0.9300 . ? C2 C3 1.349(12) . ? C3 H3 0.9300 . ? C3 C4 1.401(13) . ? C4 C5 1.375(13) . ? C4 C6 1.496(12) . ? C5 H5 0.9300 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 C8 1.498(12) . ? C8 C9 1.345(13) . ? C8 C12 1.386(12) . ? C9 H9 0.9300 . ? C9 C10 1.403(12) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C11 C12 1.395(12) . ? C12 H12 0.9300 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.509(13) . ? C14 C15 1.405(13) . ? C14 C18 1.384(12) . ? C15 H15 0.9300 . ? C15 C16 1.392(13) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C17 C18 1.373(13) . ? C18 H18 0.9300 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C19 C22 1.546(12) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C20 C22 1.514(14) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C21 C22 1.506(13) . ? C23 C24 1.506(13) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C25 C28 1.539(13) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C26 C28 1.524(12) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C27 C28 1.528(12) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C29 C32 1.559(13) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C30 C32 1.513(13) . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C31 C32 1.517(13) . ? C33 C34 1.511(14) . ? C35 C36 1.557(13) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ag1 S1 C22 C19 0.7(8) 6_657 . . . ? Ag1 S1 C22 C20 116.8(6) 6_657 . . . ? Ag1 S1 C22 C21 -119.9(6) 6_657 . . . ? Ag1 S2 C32 C29 -134.5(6) 6_657 . . . ? Ag1 S2 C32 C30 105.5(6) 6_657 . . . ? Ag1 S2 C32 C31 -14.6(8) 6_657 . . . ? Ag1 N3 C10 C9 -162.9(7) . . . . ? Ag1 N3 C11 C12 163.6(7) . . . . ? Ag2 S1 C22 C19 -107.3(6) . . . . ? Ag2 S1 C22 C20 8.8(8) . . . . ? Ag2 S1 C22 C21 132.1(6) . . . . ? Ag2 S3 C28 C25 0.5(6) . . . . ? Ag2 S3 C28 C26 -117.9(6) . . . . ? Ag2 S3 C28 C27 121.8(6) . . . . ? Ag2 N4 C16 C15 167.2(8) . . . . ? Ag2 N4 C17 C18 -168.1(7) . . . . ? Ag3 S2 C32 C29 -40.3(7) . . . . ? Ag3 S2 C32 C30 -160.3(5) . . . . ? Ag3 S2 C32 C31 79.5(7) . . . . ? Ag3 S3 C28 C25 -80.8(6) . . . . ? Ag3 S3 C28 C26 160.8(5) . . . . ? Ag3 S3 C28 C27 40.5(7) . . . . ? Ag3 O00C C24 O00A -11.7(11) . . . . ? Ag3 O00C C24 C23 171.1(6) . . . . ? Ag4 S1 C22 C19 81.4(7) 5_666 . . . ? Ag4 S1 C22 C20 -162.5(6) 5_666 . . . ? Ag4 S1 C22 C21 -39.2(7) 5_666 . . . ? Ag4 S3 C28 C25 -160.5(5) . . . . ? Ag4 S3 C28 C26 81.1(6) . . . . ? Ag4 S3 C28 C27 -39.2(7) . . . . ? Ag4 O4 C36 O3 -13.1(13) . . . . ? Ag4 O4 C36 C35 166.1(7) . . . . ? Ag04 S2 C32 C29 119.6(6) 4_556 . . . ? Ag04 S2 C32 C30 -0.4(7) 4_556 . . . ? Ag04 S2 C32 C31 -120.5(6) 4_556 . . . ? Ag04 S3 C28 C25 106.9(5) 8_665 . . . ? Ag04 S3 C28 C26 -11.6(7) 8_665 . . . ? Ag04 S3 C28 C27 -131.8(6) 8_665 . . . ? Ag04 N1 C1 C5 -162.9(7) . . . . ? Ag04 N1 C2 C3 163.1(7) . . . . ? Ag5 S1 C22 C19 160.2(6) 5_666 . . . ? Ag5 S1 C22 C20 -83.7(7) 5_666 . . . ? Ag5 S1 C22 C21 39.6(7) 5_666 . . . ? Ag5 S2 C32 C29 39.2(7) . . . . ? Ag5 S2 C32 C30 -80.8(6) . . . . ? Ag5 S2 C32 C31 159.1(6) . . . . ? Ag5 O2 C34 O1 -7.3(13) . . . . ? Ag5 O2 C34 C33 172.4(9) . . . . ? F00F C35 C36 O3 23.3(13) . . . . ? F00F C35 C36 O4 -156.1(8) . . . . ? F00H C23 C24 O00A 19.4(13) . . . . ? F00H C23 C24 O00C -163.1(8) . . . . ? F00I C35 C36 O3 142.2(8) . . . . ? F00I C35 C36 O4 -37.2(11) . . . . ? F00J C23 C24 O00A 138.5(9) . . . . ? F00J C23 C24 O00C -44.0(11) . . . . ? F00K C33 C34 O1 22.5(17) . . . . ? F00K C33 C34 O2 -157.2(11) . . . . ? F00M C23 C24 O00A -101.6(10) . . . . ? F00M C23 C24 O00C 75.9(11) . . . . ? F00N C35 C36 O3 -99.5(10) . . . . ? F00N C35 C36 O4 81.1(11) . . . . ? F01P C33 C34 O1 135.7(11) . . . . ? F01P C33 C34 O2 -44.0(15) . . . . ? F01V C33 C34 O1 -110.4(14) . . . . ? F01V C33 C34 O2 69.8(16) . . . . ? N1 C1 C5 C4 0.2(14) . . . . ? N1 C2 C3 C4 -1.5(14) . . . . ? N2 C7 C8 C9 -123.4(9) . . . . ? N2 C7 C8 C12 55.2(11) . . . . ? N2 C13 C14 C15 58.2(11) . . . . ? N2 C13 C14 C18 -121.7(9) . . . . ? N3 C11 C12 C8 -0.1(13) . . . . ? N4 C17 C18 C14 2.9(15) . . . . ? C1 N1 C2 C3 -1.4(14) . . . . ? C2 N1 C1 C5 2.1(14) . . . . ? C2 C3 C4 C5 3.6(13) . . . . ? C2 C3 C4 C6 -178.6(8) . . . . ? C3 C4 C5 C1 -3.0(13) . . . . ? C3 C4 C6 N2 59.0(11) . . . . ? C5 C4 C6 N2 -123.4(9) . . . . ? C6 N2 C7 C8 -168.6(7) . . . . ? C6 N2 C13 C14 71.7(9) . . . . ? C6 C4 C5 C1 179.3(8) . . . . ? C7 N2 C6 C4 75.2(9) . . . . ? C7 N2 C13 C14 -166.1(7) . . . . ? C7 C8 C9 C10 177.2(8) . . . . ? C7 C8 C12 C11 -176.6(8) . . . . ? C8 C9 C10 N3 -1.3(14) . . . . ? C9 C8 C12 C11 2.1(13) . . . . ? C10 N3 C11 C12 -2.5(13) . . . . ? C11 N3 C10 C9 3.2(13) . . . . ? C12 C8 C9 C10 -1.4(13) . . . . ? C13 N2 C6 C4 -162.4(8) . . . . ? C13 N2 C7 C8 69.0(9) . . . . ? C13 C14 C15 C16 -178.2(9) . . . . ? C13 C14 C18 C17 177.1(9) . . . . ? C14 C15 C16 N4 -0.7(15) . . . . ? C15 C14 C18 C17 -2.8(14) . . . . ? C16 N4 C17 C18 -1.7(15) . . . . ? C17 N4 C16 C15 0.6(15) . . . . ? C18 C14 C15 C16 1.7(14) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.000 677.7 97.8 '2 C4H9NO' 2 0.000 0.500 0.500 677.7 97.8 '2 C4H9NO' 3 0.500 0.000 0.500 677.7 97.8 '2 C4H9NO' 4 0.500 0.500 0.000 677.7 97.8 '2 C4H9NO'