#------------------------------------------------------------------------------ #$Date: 2019-06-17 03:01:07 +0300 (Mon, 17 Jun 2019) $ #$Revision: 216013 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/36/7123659.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_7123659 loop_ _publ_author_name 'Lu, Zhixiang' 'Cheng, Yi' 'Fan, Wenwen' 'Yang, Shaoxiong' 'Liu, Xiaolan' 'Qin, Yu' 'Zhao, Ruidun' 'Zheng, Liyan' 'Zhang, Hongbin' _publ_section_title ; A stable silver metallacage with solvatochromic and mechanochromic behaviors for white LED fabrication ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC03229K _journal_year 2019 _chemical_formula_moiety 'C108 H72 Ag4 N16, 2(N2 O6), 2(C4 H12 O2 S2), 29[H2O]' _chemical_formula_sum 'C116 H98 Ag4 N20 O17 S4' _chemical_formula_weight 2603.86 _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yac' _space_group_name_H-M_alt 'P 1 2/n 1' _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2019-06-06 _audit_creation_method ; Olex2 1.3-dev (compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5585) ; _audit_update_record ; 2019-06-13 deposited with the CCDC. 2019-06-14 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.433(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 20.3071(5) _cell_length_b 15.2401(3) _cell_length_c 22.2814(5) _cell_measurement_reflns_used 9488 _cell_measurement_temperature 170(2) _cell_measurement_theta_max 54.505 _cell_measurement_theta_min 3.061 _cell_volume 6875.1(3) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _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 170.0 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.14 _diffrn_reflns_av_unetI/netI 0.2365 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 55494 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 55.057 _diffrn_reflns_theta_min 3.059 _exptl_absorpt_coefficient_mu 3.715 _exptl_absorpt_correction_T_max 0.7508 _exptl_absorpt_correction_T_min 0.2289 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.2090 before and 0.1009 after correction. The Ratio of minimum to maximum transmission is 0.3049. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.258 _exptl_crystal_description block _exptl_crystal_F_000 2644 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 4.699 _refine_diff_density_min -2.668 _refine_diff_density_rms 0.306 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 713 _refine_ls_number_reflns 12987 _refine_ls_number_restraints 654 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all 0.2270 _refine_ls_R_factor_gt 0.1868 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4155 _refine_ls_wR_factor_ref 0.4423 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5646 _reflns_number_total 12987 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL mjl18523_0m_a.res in P2/n mjl18523_0m.res created by SHELXL-2018/3 at 11:12:02 on 06-Jun-2019 REM Old TITL mjl18523_0m in P2/n REM SHELXT solution in P2/n REM R1 0.333, Rweak 0.026, Alpha 0.070, Orientation as input REM Formula found by SHELXT: C61 N13 O8 Ag2 CELL 1.34139 20.3071 15.2401 22.2814 90 94.433 90 ZERR 2 0.0005 0.0003 0.0005 0 0.002 0 LATT 1 SYMM 0.5-X,+Y,0.5-Z SFAC Ag C H N O S DISP Ag 0.0963 3.3588 25618.0583 DISP C 0.0148 0.007 57.7477 DISP H -0 0 0.6481 DISP N 0.0253 0.0136 110.5121 DISP O 0.0412 0.025 193.9543 DISP S 0.2924 0.4247 3241.7632 UNIT 8 232 196 40 34 8 RIGU 0.001 0.001 Ag02 Ag01 N5 N7 C48 C49 C28 C30 N6 C45 C50 C54 N8 C25 C29 = C31 C43 C46 C51 C53 C24 C26 C34 C32 C44 C47 C52 C23 C27 C33 C42 C22 C41 C21 = C38 C18 C37 C39 C17 C19 C36 C40 C16 C20 C35 C15 C1 C8 N3 N4 N1 N2 C7 C2 C14 = C9 C6 C3 C13 C10 C5 C4 C12 C11 RIGU 0.001 0.001 N10 O1 O2 O3 RIGU 0.001 0.001 O5 N9 O6 O7 RIGU 0.001 0.001 S1 O4 C58 C57 H58a H58b H58c H57a H57b H57c RIGU 0.001 0.001 S2 O9 C56 C55 ISOR 0.005 0.01 C54 C28 C48 C25 C49 C29 L.S. 4 PLAN 25 SIZE 0.02 0.03 0.05 TEMP -103.15 BOND $H list 4 MORE -1 CONF ABIN fmap 2 acta REM REM REM WGHT 0.200000 FVAR 0.07843 AG01 1 0.902149 0.716955 0.484150 11.00000 0.03754 0.03949 = 0.02879 -0.00118 -0.00156 -0.00191 AG02 1 0.426140 0.732653 0.637677 11.00000 0.04017 0.04719 = 0.12493 0.00607 -0.04235 0.00085 N1 4 0.428649 1.011524 0.653661 11.00000 0.03360 0.05456 = 0.02138 0.00853 -0.01119 0.00413 AFIX 43 H1 3 0.446480 1.061494 0.666280 11.00000 -1.20000 AFIX 0 N2 4 0.416636 0.870148 0.629904 11.00000 0.03278 0.05472 = 0.03348 0.00570 -0.01348 0.00158 N3 4 0.414205 0.593644 0.648602 11.00000 0.05185 0.05233 = 0.09159 0.00893 -0.01576 -0.00231 N4 4 0.427227 0.452910 0.652984 11.00000 0.04160 0.05052 = 0.05131 0.00456 -0.01524 -0.00768 AFIX 43 H4 3 0.445615 0.400909 0.658228 11.00000 -1.20000 AFIX 0 N5 4 0.904126 0.575870 0.476392 11.00000 0.02047 0.03932 = 0.02751 -0.00019 -0.00465 -0.00066 N6 4 0.906775 0.438607 0.496439 11.00000 0.04028 0.03733 = 0.03486 -0.00436 0.00460 -0.00128 AFIX 43 H6 3 0.900983 0.388810 0.515320 11.00000 -1.20000 AFIX 0 N7 4 0.919577 0.856816 0.487017 11.00000 0.01782 0.03818 = 0.03116 -0.00387 -0.00764 -0.00292 N8 4 0.898720 0.993853 0.492756 11.00000 0.02562 0.03735 = 0.01776 0.00005 -0.00902 -0.00032 AFIX 43 H8 3 0.882024 1.043270 0.505262 11.00000 -1.20000 AFIX 0 C1 2 0.458397 0.531372 0.659714 11.00000 0.04391 0.04886 = 0.02799 0.00269 -0.00960 -0.00684 C2 2 0.363791 0.468684 0.637012 11.00000 0.04168 0.05710 = 0.04400 0.00689 -0.01416 -0.00582 C3 2 0.309682 0.410159 0.622540 11.00000 0.04175 0.05957 = 0.06678 0.00623 -0.02256 -0.00539 AFIX 43 H3 3 0.316408 0.348469 0.622744 11.00000 -1.20000 AFIX 0 C4 2 0.247348 0.444920 0.608233 11.00000 0.04551 0.05861 = 0.09292 -0.00124 -0.03045 -0.00174 AFIX 43 H4A 3 0.210789 0.407201 0.598676 11.00000 -1.20000 AFIX 0 C5 2 0.238691 0.536431 0.607985 11.00000 10.05551 10.05691 = 10.05844 10.00265 -10.00226 -10.00681 AFIX 43 H5 3 0.196852 0.560563 0.595035 11.00000 -1.20000 AFIX 0 C6 2 0.289859 0.591239 0.626192 11.00000 10.05551 10.05691 = 10.05844 10.00265 -10.00226 -10.00681 AFIX 43 H6A 3 0.282414 0.652323 0.630820 11.00000 -1.20000 AFIX 0 C7 2 0.352259 0.556668 0.637710 11.00000 0.05098 0.05668 = 0.07575 0.00686 -0.00845 -0.00326 C8 2 0.460289 0.934131 0.653069 11.00000 0.03221 0.05307 = 0.02385 0.00799 -0.01081 0.00186 C9 2 0.355254 0.908448 0.617018 11.00000 0.03360 0.05955 = 0.02748 0.00494 -0.01364 0.00407 C10 2 0.296215 0.877199 0.595961 11.00000 0.03578 0.05991 = 0.03952 0.00518 -0.01965 0.00420 AFIX 43 H10 3 0.290763 0.815991 0.589205 11.00000 -1.20000 AFIX 0 C11 2 0.243927 0.932259 0.584137 11.00000 0.04139 0.07098 = 0.04937 0.00123 -0.02450 0.01238 AFIX 43 H11 3 0.203765 0.910768 0.564876 11.00000 -1.20000 AFIX 0 C12 2 0.249985 1.022611 0.600945 11.00000 0.03703 0.06770 = 0.03420 0.00794 -0.01473 0.01428 AFIX 43 H12 3 0.211536 1.058335 0.597791 11.00000 -1.20000 AFIX 0 C13 2 0.308571 1.059625 0.621291 11.00000 0.04066 0.06729 = 0.04815 0.00135 -0.01839 0.01367 AFIX 43 H13 3 0.312834 1.120893 0.628428 11.00000 -1.20000 AFIX 0 C14 2 0.363747 1.000481 0.631377 11.00000 0.03380 0.05908 = 0.02274 0.00535 -0.01284 0.00553 C15 2 0.528405 0.921622 0.673989 11.00000 0.03232 0.03973 = 0.02377 0.00474 -0.01021 0.00074 C16 2 0.564646 0.849497 0.650184 11.00000 0.03233 0.04209 = 0.03728 -0.00429 -0.00843 -0.00272 AFIX 43 H16 3 0.542647 0.809199 0.622972 11.00000 -1.20000 AFIX 0 C17 2 0.630988 0.838976 0.666816 11.00000 0.03154 0.03778 = 0.02076 -0.00211 -0.00475 -0.00324 AFIX 43 H17 3 0.654869 0.792187 0.650532 11.00000 -1.20000 AFIX 0 C18 2 0.663249 0.897861 0.708050 11.00000 0.03194 0.03258 = 0.01656 0.00309 -0.00505 -0.00309 C19 2 0.626037 0.965676 0.730935 11.00000 0.03426 0.03956 = 0.01648 -0.00081 -0.00915 0.00193 AFIX 43 H19 3 0.647090 1.004453 0.759776 11.00000 -1.20000 AFIX 0 C20 2 0.561093 0.978452 0.713686 11.00000 0.03399 0.04090 = 0.02342 0.00231 -0.00885 0.00171 AFIX 43 H20 3 0.538267 1.026856 0.729153 11.00000 -1.20000 AFIX 0 C21 2 0.736788 0.889555 0.721792 11.00000 0.03134 0.02628 = 0.02069 0.00058 -0.00369 -0.00245 C22 2 0.773832 0.890754 0.667527 11.00000 0.03815 0.03233 = 0.02202 0.00465 0.00002 0.00670 C23 2 0.824911 0.828158 0.658383 11.00000 0.03556 0.03359 = 0.02251 0.00219 -0.00371 0.00622 AFIX 43 H23 3 0.834439 0.782893 0.687061 11.00000 -1.20000 AFIX 0 C24 2 0.860148 0.833586 0.608103 11.00000 0.03850 0.03147 = 0.02427 0.00116 -0.00114 0.00765 AFIX 43 H24 3 0.893264 0.791466 0.601361 11.00000 -1.20000 AFIX 0 C25 2 0.846166 0.903734 0.566024 11.00000 0.02221 0.02927 = 0.02127 -0.00105 -0.00948 -0.00201 C26 2 0.793975 0.958386 0.572896 11.00000 0.03602 0.04492 = 0.02502 0.01147 0.00038 0.01276 AFIX 43 H26 3 0.781127 1.000361 0.542711 11.00000 -1.20000 AFIX 0 C27 2 0.759839 0.952068 0.624404 11.00000 0.03970 0.04171 = 0.03176 0.01457 0.00622 0.01204 AFIX 43 H27 3 0.725153 0.992530 0.629613 11.00000 -1.20000 AFIX 0 C28 2 0.887922 0.915701 0.515668 11.00000 0.02976 0.03651 = 0.02779 0.00117 -0.00211 0.00041 C29 2 0.940022 0.987163 0.446262 11.00000 0.02842 0.04002 = 0.02297 -0.00429 -0.00469 -0.00443 C30 2 0.951578 0.898060 0.442549 11.00000 0.02007 0.04038 = 0.02412 -0.00763 -0.00970 -0.00595 C31 2 0.989125 0.866707 0.399042 11.00000 0.02661 0.04729 = 0.02683 -0.00874 -0.00657 -0.00188 AFIX 43 H31 3 0.995824 0.805440 0.394540 11.00000 -1.20000 AFIX 0 C32 2 1.016868 0.925490 0.362095 11.00000 0.04290 0.05650 = 0.03169 -0.00368 0.00266 -0.00248 AFIX 43 H32 3 1.044712 0.904491 0.332889 11.00000 -1.20000 AFIX 0 C33 2 1.005480 1.014776 0.366096 11.00000 0.03192 0.05616 = 0.02926 0.00083 -0.00208 -0.00291 AFIX 43 H33 3 1.024479 1.053866 0.339062 11.00000 -1.20000 AFIX 0 C34 2 0.965381 1.048361 0.410584 11.00000 0.02781 0.04656 = 0.02517 0.00015 -0.00670 -0.00679 AFIX 43 H34 3 0.957070 1.109296 0.414867 11.00000 -1.20000 AFIX 0 C35 2 0.529353 0.542124 0.674168 11.00000 0.04276 0.04175 = 0.01917 -0.00084 -0.00575 -0.00493 C36 2 0.573144 0.475575 0.659698 11.00000 0.04098 0.04355 = 0.03953 -0.01570 -0.01192 -0.00722 AFIX 43 H36 3 0.556450 0.425812 0.637803 11.00000 -1.20000 AFIX 0 C37 2 0.637032 0.480417 0.675775 11.00000 0.03953 0.04335 = 0.03723 -0.01446 -0.00915 -0.00522 AFIX 43 H37 3 0.664600 0.432228 0.667520 11.00000 -1.20000 AFIX 0 C38 2 0.665269 0.554414 0.704594 11.00000 0.02725 0.03650 = 0.01737 -0.00422 -0.00692 -0.00098 C39 2 0.621094 0.620461 0.719839 11.00000 0.03044 0.03691 = 0.01590 0.00061 -0.00553 0.00210 AFIX 43 H39 3 0.638460 0.670510 0.740987 11.00000 -1.20000 AFIX 0 C40 2 0.554109 0.616196 0.705672 11.00000 0.03033 0.03563 = 0.01425 0.00377 -0.00506 0.00229 AFIX 43 H40 3 0.525593 0.661806 0.716826 11.00000 -1.20000 AFIX 0 C41 2 0.738485 0.556510 0.721021 11.00000 0.02687 0.03186 = 0.02820 0.00210 -0.00586 0.00056 C42 2 0.779511 0.549286 0.669350 11.00000 0.02149 0.03211 = 0.02611 -0.00256 -0.00879 -0.00549 C43 2 0.859030 0.471012 0.615141 11.00000 0.02548 0.03184 = 0.02620 0.00084 -0.00582 -0.00049 AFIX 43 H43 3 0.890635 0.425216 0.613909 11.00000 -1.20000 AFIX 0 C44 2 0.822235 0.480248 0.665696 11.00000 0.02899 0.03761 = 0.02593 0.00137 -0.00472 0.00131 AFIX 43 H44 3 0.827011 0.438510 0.697402 11.00000 -1.20000 AFIX 0 C45 2 0.849396 0.528025 0.567538 11.00000 0.02929 0.03475 = 0.02856 0.00345 -0.00147 0.00441 C46 2 0.808763 0.598857 0.572335 11.00000 0.02947 0.03628 = 0.03690 0.00888 0.00493 0.00587 AFIX 43 H46 3 0.806363 0.642408 0.541740 11.00000 -1.20000 AFIX 0 C47 2 0.771182 0.607937 0.621035 11.00000 0.02642 0.04332 = 0.03428 0.00715 0.00183 0.00706 AFIX 43 H47 3 0.739700 0.653961 0.621737 11.00000 -1.20000 AFIX 0 C48 2 0.887979 0.516116 0.513295 11.00000 0.02218 0.03579 = 0.02467 -0.00175 -0.00675 -0.00090 C49 2 0.936027 0.534496 0.431985 11.00000 0.03058 0.04232 = 0.02758 -0.00375 -0.00203 -0.00231 C50 2 0.961313 0.569932 0.378254 11.00000 0.04070 0.05981 = 0.03086 0.00291 0.00346 -0.00004 AFIX 43 H50 3 0.961702 0.630924 0.369483 11.00000 -1.20000 AFIX 0 C51 2 0.984857 0.507124 0.340816 11.00000 0.05325 0.06595 = 0.03095 -0.00094 0.00673 0.00079 AFIX 43 H51 3 0.999104 0.525332 0.303153 11.00000 -1.20000 AFIX 0 C52 2 0.988633 0.421815 0.354896 11.00000 0.05508 0.06341 = 0.03411 -0.00644 0.00839 -0.00111 AFIX 43 H52 3 1.007446 0.383157 0.327473 11.00000 -1.20000 AFIX 0 C53 2 0.966014 0.385370 0.408806 11.00000 0.03006 0.04749 = 0.03209 -0.00897 -0.00146 -0.00059 AFIX 43 H53 3 0.969858 0.325246 0.419777 11.00000 -1.20000 AFIX 0 C54 2 0.937866 0.448982 0.442815 11.00000 0.02675 0.04201 = 0.02569 -0.00536 -0.00644 -0.00108 O1 5 0.506070 0.698852 0.307117 11.00000 0.08548 0.04616 = 0.32457 -0.01370 -0.05962 0.00911 O2 5 0.581683 0.769667 0.353821 11.00000 0.07261 0.04989 = 0.18787 0.01099 -0.01698 0.00100 O3 5 0.504085 0.834699 0.308402 11.00000 0.10289 0.04376 = 0.22692 0.00130 -0.04834 0.00995 N10 4 0.529510 0.768076 0.323831 11.00000 0.07668 0.04230 = 0.20192 0.00749 -0.02476 0.00323 O5 5 0.848536 1.150425 0.545611 11.00000 0.07697 0.02976 = 0.05783 -0.00579 0.00246 0.00796 O6 5 0.893377 1.217403 0.476776 11.00000 0.13702 0.04660 = 0.06236 -0.00642 0.02549 0.00098 O7 5 0.874983 1.282905 0.557257 11.00000 0.15335 0.03202 = 0.05863 -0.00898 0.01411 -0.00567 N9 4 0.871696 1.218535 0.525495 11.00000 0.07596 0.03085 = 0.04840 -0.00432 -0.00378 0.00743 S1 6 0.842303 0.762323 0.328011 11.00000 0.08074 0.08923 = 0.07245 -0.00485 -0.01554 -0.00252 S2 6 0.404135 0.785880 0.804816 11.00000 0.21522 0.15776 = 0.10226 0.00901 0.02580 0.01613 O4 5 0.774537 0.769366 0.334395 11.00000 0.07041 0.07602 = 0.06169 0.00032 -0.03224 -0.00666 O9 5 0.451886 0.765782 0.761508 11.00000 0.22715 0.17002 = 0.10879 0.01210 0.08885 0.03935 C58 2 0.846085 0.683272 0.270808 11.00000 0.06703 0.10560 = 0.09339 -0.01553 -0.01800 -0.01015 AFIX 137 H58A 3 0.824081 0.629408 0.282577 11.00000 -1.50000 H58B 3 0.892379 0.670506 0.264650 11.00000 -1.50000 H58C 3 0.823900 0.705880 0.233343 11.00000 -1.50000 AFIX 0 C57 2 0.860573 0.859767 0.282392 11.00000 0.10874 0.09943 = 0.06205 0.00749 0.00014 -0.00345 AFIX 137 H57A 3 0.833857 0.857650 0.243863 11.00000 -1.50000 H57B 3 0.907530 0.859994 0.275025 11.00000 -1.50000 H57C 3 0.849995 0.913186 0.304166 11.00000 -1.50000 AFIX 0 C56 2 0.345863 0.871239 0.776627 11.00000 0.20064 0.22464 = 0.04888 0.04909 0.03352 0.06549 AFIX 137 H56A 3 0.366235 0.929098 0.783130 11.00000 -1.50000 H56B 3 0.305685 0.867812 0.798211 11.00000 -1.50000 H56C 3 0.334573 0.862359 0.733495 11.00000 -1.50000 AFIX 0 C55 2 0.340194 0.717262 0.778935 11.00000 0.22136 0.22902 = 0.27385 -0.13027 0.01759 -0.06743 AFIX 137 H55A 3 0.323482 0.735471 0.738404 11.00000 -1.50000 H55B 3 0.304524 0.720709 0.806060 11.00000 -1.50000 H55C 3 0.356375 0.656758 0.777690 11.00000 -1.50000 AFIX 0 HKLF 4 REM mjl18523_0m_a.res in P2/n REM wR2 = 0.4423, GooF = S = 1.077, Restrained GooF = 1.056 for all data REM R1 = 0.1868 for 5646 Fo > 4sig(Fo) and 0.2270 for all 12987 data REM 713 parameters refined using 654 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 4.699, deepest hole -2.668, 1-sigma level 0.306 Q1 1 0.8489 0.7208 0.4646 11.00000 0.05 3.02 Q2 1 0.9536 0.7173 0.5003 11.00000 0.05 2.80 Q3 1 0.4397 0.7266 0.5992 11.00000 0.05 2.41 Q4 1 0.3693 0.7284 0.6212 11.00000 0.05 1.94 Q5 1 0.4793 0.7289 0.6553 11.00000 0.05 1.80 Q6 1 0.1652 0.4659 0.6191 11.00000 0.05 1.47 Q7 1 0.9149 0.7199 0.4143 11.00000 0.05 1.34 Q8 1 0.3701 0.7673 0.7610 11.00000 0.05 1.27 Q9 1 0.8388 0.7282 0.3919 11.00000 0.05 1.23 Q10 1 0.3829 0.7241 0.7428 11.00000 0.05 1.20 Q11 1 1.0248 0.2761 0.4269 11.00000 0.05 1.18 Q12 1 0.8389 0.7106 0.3592 11.00000 0.05 1.16 Q13 1 0.7500 0.7202 0.2500 10.50000 0.05 1.14 Q14 1 0.6341 0.8173 0.6665 11.00000 0.05 1.13 Q15 1 0.8577 0.7237 0.5909 11.00000 0.05 1.12 Q16 1 0.9638 0.6417 0.4087 11.00000 0.05 1.12 Q17 1 0.9343 0.7147 0.3780 11.00000 0.05 1.04 Q18 1 0.8196 1.2394 0.5303 11.00000 0.05 1.03 Q19 1 0.3185 1.0682 0.6321 11.00000 0.05 1.02 Q20 1 0.9579 0.7760 0.2783 11.00000 0.05 1.01 Q21 1 0.7500 0.6005 0.7500 10.50000 0.05 1.01 Q22 1 0.9384 0.4941 0.4414 11.00000 0.05 0.99 Q23 1 0.3564 0.7910 0.7013 11.00000 0.05 0.97 Q24 1 1.0105 0.9676 0.3519 11.00000 0.05 0.96 Q25 1 0.8551 0.9092 0.6863 11.00000 0.05 0.95 REM The information below was added by Olex2. REM REM R1 = 0.1868 for 5646 Fo > 4sig(Fo) and 0.2270 for all 57450 data REM n/a parameters refined using n/a restraints REM Highest difference peak 4.70, deepest hole -2.67 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.2270 REM R1_gt = 0.1868 REM wR_ref = 0.4423 REM GOOF = 1.077 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 57450 REM Reflections_gt = 5646 REM Parameters = n/a REM Hole = -2.67 REM Peak = 4.70 REM Flack = n/a ; _cod_data_source_file c9cc03229k2.cif _cod_data_source_block mjl18523_0m _cod_database_code 7123659 _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 0.929 _shelx_estimated_absorpt_t_min 0.836 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C54) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 3. Rigid body (RIGU) restrains Ag02, Ag01, N5, N7, C48, C49, C28, C30, N6, C45, C50, C54, N8, C25, C29, C31, C43, C46, C51, C53, C24, C26, C34, C32, C44, C47, C52, C23, C27, C33, C42, C22, C41, C21, C38, C18, C37, C39, C17, C19, C36, C40, C16, C20, C35, C15, C1, C8, N3, N4, N1, N2, C7, C2, C14, C9, C6, C3, C13, C10, C5, C4, C12, C11 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 N10, O1, O2, O3 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 O5, N9, O6, O7 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 S1, O4, C58, C57, H58A, H58B, H58C, H57A, H57B, H57C with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 S2, O9, C56, C55 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 4. Others Fixed U11: C5(0.056546) C6(0.056546) Fixed U12: C5(-0.007036) C6(-0.007036) Fixed U13: C5(-0.006797) C6(-0.006797) Fixed U22: C5(0.05691) C6(0.05691) Fixed U23: C5(0.00265) C6(0.00265) Fixed U33: C5(0.05844) C6(0.05844) 5.a Aromatic/amide H refined with riding coordinates: N1(H1), N4(H4), N6(H6), N8(H8), C3(H3), C4(H4A), C5(H5), C6(H6A), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53) 5.b Idealised Me refined as rotating group: C58(H58A,H58B,H58C), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C), C55(H55A,H55B, H55C) ; _smtbx_masks_special_details ; A solvent mask was calculated and 575 electrons were found in a volume of 1763\%A^3 in 1 void per UNIT CELL. This is consistent with the presence of 29[H2O] per Formula Unit which account for 580 electrons found in the cell. ; _smtbx_masks_void_probe_radius 1.5 _smtbx_masks_void_truncation_radius 1.5 _shelx_fab_file ; -24 0 -4 -10.2733 0.4111 -24 0 0 -6.7176 1.5098 -24 0 2 2.0203 0.8109 -24 0 4 2.7122 0.5635 -24 0 6 4.5585 0.7094 -24 0 8 6.9536 0.6162 -24 1 -4 -3.2348 -0.5073 -24 1 -3 -9.7471 -0.0255 -24 1 -2 0.2752 -0.6695 -24 1 -1 -3.0931 0.5097 -24 1 0 -1.8021 -0.4906 -24 1 1 -10.7941 0.9123 -24 1 2 -0.1660 -0.5299 -24 1 3 -9.0278 0.8895 -24 1 4 1.4628 -0.5039 -24 1 5 -7.9054 0.8314 -24 1 6 3.0526 -0.3709 -24 1 7 -4.4465 0.5131 -24 1 8 6.3076 -0.1631 -24 2 -4 14.8314 -0.9918 -24 2 -3 -3.1518 0.4713 -24 2 -2 6.5046 -1.0510 -24 2 -1 4.3527 0.0528 -24 2 0 11.6199 -1.5041 -24 2 1 4.1110 -0.3670 -24 2 2 9.8869 -1.0146 -24 2 3 4.1827 -0.6506 -24 2 4 8.7752 -0.6440 -24 2 5 2.7950 -0.5691 -24 2 6 7.6863 -0.4757 -24 2 7 -1.5679 -0.0044 -24 2 8 4.4365 -0.2301 -24 3 -3 3.0675 -0.4205 -24 3 -2 -3.4062 0.6938 -24 3 -1 -1.9032 -0.0533 -24 3 0 2.2452 0.9647 -24 3 1 0.4709 -0.5432 -24 3 2 2.2945 0.7292 -24 3 4 1.3141 0.4982 -24 3 5 1.7008 -0.7533 -24 3 6 1.6845 0.3668 -24 3 7 3.3673 -0.4803 -24 4 -1 -4.9847 -0.3818 -24 4 0 2.7796 0.4326 -24 4 1 -1.9776 0.1493 -24 4 2 3.7489 0.3024 -24 4 3 -4.6821 0.6253 -24 4 4 1.7239 0.5480 -24 4 5 -6.1205 0.5749 -23 0 -7 7.3273 -0.1266 -23 0 -5 -12.6737 -0.3374 -23 0 -3 10.4982 0.2861 -23 0 -1 -3.9852 0.2180 -23 0 1 12.9774 0.0442 -23 0 3 8.9646 0.1158 -23 0 9 -11.5553 0.3402 -23 1 -8 2.3877 -1.0380 -23 1 -7 -2.3066 0.4999 -23 1 -6 9.8170 -0.7452 -23 1 -5 -3.7865 0.1522 -23 1 -4 -13.5796 -0.1611 -23 1 -3 -0.3714 0.3160 -23 1 -2 3.6103 -0.0864 -23 1 -1 -5.9743 0.2821 -23 1 1 -4.1250 -0.0790 -23 1 2 -2.5123 0.0234 -23 1 3 -2.0157 -0.2827 -23 1 4 -7.2274 0.1760 -23 1 5 1.6132 -0.1556 -23 1 6 -0.4858 -0.1228 -23 1 7 8.5287 0.1767 -23 1 8 10.8515 -0.9499 -23 1 9 8.2857 0.1309 -23 1 10 1.5316 -0.8962 -23 1 11 5.8985 0.0438 -23 1 12 9.5785 -0.2266 -23 2 -7 -0.1967 0.5581 -23 2 -6 -1.2493 -0.1373 -23 2 -4 -3.1455 0.0290 -23 2 -3 1.6580 0.4682 -23 2 -2 6.2540 0.2207 -23 2 -1 12.8620 -0.1326 -23 2 0 1.8689 0.2700 -23 2 1 6.5800 -0.0828 -23 2 2 3.0228 0.0037 -23 2 3 11.7980 -0.0833 -23 2 4 2.1074 -0.0889 -23 2 5 4.7724 0.0052 -23 2 6 -2.8005 0.2304 -23 2 7 3.0893 -0.1085 -23 2 8 0.0407 0.4824 -23 2 9 6.0529 -0.4814 -23 2 10 3.2904 0.4143 -23 2 11 0.6333 -0.0283 -23 3 -7 3.4916 -0.6520 -23 3 -6 -6.3545 0.0832 -23 3 -5 4.2273 -0.6860 -23 3 -4 -1.9292 -0.2881 -23 3 -3 -4.3082 -0.2104 -23 3 -2 -5.2941 0.4299 -23 3 -1 2.2109 -0.2025 -23 3 0 1.4677 0.0620 -23 3 1 -2.2218 -0.1683 -23 3 3 -1.8768 -0.1875 -23 3 4 4.5777 -0.0531 -23 3 5 -0.5131 -0.0445 -23 3 6 1.3950 0.4063 -23 3 7 -2.5615 0.3844 -23 3 9 -3.7547 0.2947 -23 3 10 3.5314 0.7489 -23 3 11 5.8226 0.0346 -23 4 -6 2.3773 -0.0894 -23 4 -5 4.7417 -0.9928 -23 4 -4 0.2978 -0.5473 -23 4 -3 3.4761 -1.2427 -23 4 -2 -7.9701 -0.3602 -23 4 -1 4.9058 -0.3010 -23 4 0 0.0339 -0.3707 -23 4 1 10.0871 -0.2722 -23 4 2 -4.1919 0.0122 -23 4 3 -0.6138 0.2262 -23 4 4 -4.3526 -0.0112 -23 4 5 2.4478 0.1732 -23 4 6 -3.6643 -0.6294 -23 4 7 -5.0674 0.1521 -23 4 8 0.6180 -0.7142 -23 4 9 -2.2288 0.1750 -23 4 10 -7.7750 -0.6301 -23 5 -5 6.3294 0.8301 -23 5 -4 3.4406 0.0414 -23 5 -3 3.8232 1.1272 -23 5 -2 -4.2988 -0.2775 -23 5 -1 -6.7410 1.0620 -23 5 0 -4.2552 -0.2614 -23 5 1 0.7135 0.4813 -23 5 2 5.1261 -1.0794 -23 5 3 -2.1856 0.2877 -23 5 4 -1.6416 -1.0933 -23 5 5 -1.5604 0.1471 -23 5 6 1.6732 -0.8955 -23 5 7 -5.3663 -0.2803 -23 5 8 -2.9435 -0.5475 -23 5 9 1.4072 0.2593 -23 6 -3 0.6278 0.1929 -23 6 -2 5.4290 0.1544 -23 6 -1 -3.6139 0.0374 -23 6 0 -3.5684 0.8548 -23 6 1 -1.4120 0.1741 -23 6 2 1.2403 1.0844 -23 6 3 8.8675 -0.0764 -23 6 4 0.1119 0.9441 -23 6 5 5.7427 0.0172 -23 6 6 0.3737 0.7064 -23 6 7 2.2408 0.0126 -23 7 2 -3.5985 0.1543 -22 0 -10 1.9313 -0.0048 -22 0 -8 -4.8136 0.4209 -22 0 -6 -13.6063 -0.1963 -22 0 -4 14.3416 -0.1662 -22 0 -2 -3.4066 -0.3637 -22 0 0 23.4627 -0.4719 -22 0 2 15.1302 -0.3518 -22 0 4 21.7419 -0.0369 -22 0 6 2.0211 -0.0043 -22 0 10 6.6386 -0.4477 -22 0 12 -2.6405 -0.7603 -22 0 14 6.2647 -0.3951 -22 1 -10 -4.2134 -0.3549 -22 1 -9 5.4685 -0.9454 -22 1 -8 -1.8319 -0.0165 -22 1 -7 2.3643 -0.2223 -22 1 -6 -2.5040 -0.2346 -22 1 -5 -17.0217 0.2124 -22 1 -4 1.8125 0.1653 -22 1 -2 -4.8642 0.4114 -22 1 -1 -11.8562 -0.2572 -22 1 0 -2.8163 0.3662 -22 1 1 0.0557 -0.2999 -22 1 2 -1.4581 0.1283 -22 1 3 -10.8004 -0.1989 -22 1 4 0.5080 0.0750 -22 1 5 4.4825 -0.1171 -22 1 6 7.6525 0.2718 -22 1 7 7.4907 -0.3161 -22 1 8 6.5871 0.3165 -22 1 9 -0.7322 -0.3231 -22 1 10 3.2810 0.2801 -22 1 11 15.7130 0.1291 -22 1 12 1.0234 0.3092 -22 1 13 5.1286 0.2034 -22 1 14 2.0314 -0.0018 -22 2 -10 -1.9629 -1.0167 -22 2 -9 -7.4054 -0.0091 -22 2 -8 1.1512 -0.4610 -22 2 -7 -3.1074 -0.1531 -22 2 -6 6.9550 -0.1827 -22 2 -5 -4.0645 -0.4826 -22 2 -4 -7.4612 0.4818 -22 2 -3 5.8315 -0.2293 -22 2 -2 2.7415 0.3334 -22 2 -1 -0.0746 0.0267 -22 2 0 -6.8558 0.3047 -22 2 1 1.5209 0.1344 -22 2 3 1.3307 0.1059 -22 2 5 -5.2014 0.1072 -22 2 6 0.0062 -0.0459 -22 2 7 -0.3934 0.0714 -22 2 8 1.2318 0.0589 -22 2 9 3.7601 -0.1482 -22 2 11 0.0056 -0.2932 -22 2 12 8.7240 0.9023 -22 2 13 -0.8934 0.0254 -22 2 14 7.2241 0.3479 -22 3 -9 -0.0240 -0.1606 -22 3 -8 3.1861 0.0413 -22 3 -7 -4.7892 -0.1616 -22 3 -6 4.1648 0.2599 -22 3 -5 -2.6039 -0.4233 -22 3 -4 -5.8453 0.2448 -22 3 -3 -2.2655 0.0175 -22 3 -2 -1.5266 -0.0276 -22 3 -1 3.3062 -0.0866 -22 3 0 -5.8186 -0.3251 -22 3 1 -1.6858 0.0070 -22 3 2 -3.6528 -0.4281 -22 3 3 9.0018 -0.0442 -22 3 4 -1.2895 -0.2103 -22 3 6 -7.2726 0.0475 -22 3 7 3.3103 0.3870 -22 3 8 -7.3400 0.0145 -22 3 9 -2.3389 0.0907 -22 3 10 6.0319 -0.1712 -22 3 11 -11.1248 -0.3235 -22 3 12 2.2392 -0.3108 -22 3 13 -4.4386 -0.1528 -22 4 -9 4.2341 0.2688 -22 4 -8 2.0578 0.4197 -22 4 -7 3.1378 0.0413 -22 4 -6 1.9879 -0.0445 -22 4 -5 0.5211 -0.0271 -22 4 -4 -3.7279 -0.3941 -22 4 -3 -6.9200 0.0068 -22 4 -2 4.2393 -0.2869 -22 4 -1 -1.2970 -0.0970 -22 4 0 7.9895 -0.4288 -22 4 1 -4.8729 0.0348 -22 4 2 -1.7488 -0.2235 -22 4 3 -1.9248 0.0279 -22 4 4 7.6993 -0.2208 -22 4 5 2.4713 -0.0326 -22 4 6 -3.5185 -0.0734 -22 4 7 3.1157 0.0280 -22 4 8 3.5917 -0.1466 -22 4 9 -9.1184 -0.0079 -22 4 10 3.0443 -0.7506 -22 4 11 -0.3673 0.2029 -22 4 12 -4.8178 -0.8315 -22 4 13 -2.2841 -0.0748 -22 5 -8 2.3122 -0.7302 -22 5 -7 0.3643 0.1860 -22 5 -6 7.0146 -0.5515 -22 5 -5 5.2397 0.0427 -22 5 -4 5.0816 -0.1533 -22 5 -3 -7.8564 0.4949 -22 5 -2 -2.0858 0.0751 -22 5 -1 -0.6841 0.5797 -22 5 0 3.7676 0.1654 -22 5 1 8.0122 0.0467 -22 5 2 -0.5146 0.2773 -22 5 3 -1.0355 -0.2728 -22 5 4 -0.9909 0.0860 -22 5 5 5.3131 -0.4395 -22 5 6 -3.5254 -0.0810 -22 5 7 -4.2470 -0.0802 -22 5 8 0.1337 0.4129 -22 5 9 -3.7744 0.4124 -22 5 10 -11.0884 0.4279 -22 5 11 1.2435 0.2115 -22 5 12 -7.2415 0.4154 -22 6 -7 -0.4801 -0.0224 -22 6 -6 -6.1830 0.0303 -22 6 -5 3.2971 -0.2472 -22 6 -4 2.0258 -0.1695 -22 6 -3 1.6743 -0.0430 -22 6 -2 -8.8219 0.1768 -22 6 -1 -5.7562 -0.1989 -22 6 0 -4.4543 0.2856 -22 6 1 -2.0684 -0.0838 -22 6 2 4.3807 0.2319 -22 6 3 -3.8327 -0.1175 -22 6 4 -3.2365 0.2854 -22 6 5 -6.5362 -0.3574 -22 6 6 -3.7150 0.1413 -22 6 7 -7.0245 -0.6863 -22 6 8 -6.0633 0.2428 -22 6 9 -2.5633 -0.2754 -22 6 10 -7.4080 0.4395 -22 7 -5 -8.2361 -0.1838 -22 7 -4 -2.0552 0.0428 -22 7 -3 4.4052 -0.4635 -22 7 -2 2.4959 0.5080 -22 7 -1 1.0812 -0.5267 -22 7 0 1.4525 -0.0869 -22 7 1 -0.3635 -0.3983 -22 7 2 -0.3970 -0.4903 -22 7 3 2.9385 -0.1210 -22 7 5 1.1986 -0.0039 -22 7 6 1.8513 -0.5525 -22 7 7 0.2460 -0.3020 -22 7 8 8.6836 -0.1246 -22 7 9 2.2685 -0.1975 -22 8 -2 1.0823 0.4558 -22 8 -1 0.7686 0.4431 -22 8 0 2.9319 0.2036 -22 8 1 2.3104 0.9139 -22 8 2 3.5681 0.0487 -22 8 4 6.4764 0.1073 -22 8 5 6.2463 1.2209 -22 8 6 3.9809 -0.0149 -21 0 -11 -3.5366 -0.2513 -21 0 -9 -20.5488 0.1000 -21 0 -7 -12.7842 -0.0739 -21 0 -5 1.6043 0.2601 -21 0 -3 -6.8863 0.2264 -21 0 3 27.9961 -0.0360 -21 0 5 -1.7457 0.0468 -21 0 7 -7.5074 0.0076 -21 0 9 4.5595 -0.1843 -21 0 11 -1.4588 -0.3383 -21 0 15 14.6494 0.5091 -21 1 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-0.0600 10 8 10 3.8805 -0.0778 10 8 11 2.7548 0.0886 10 8 12 -6.4899 0.0179 10 8 13 5.2586 0.1153 10 8 14 -3.4200 -0.0347 10 8 15 -1.7905 0.1198 10 8 16 -3.5585 -0.0172 10 8 17 2.0191 -0.0312 10 8 18 0.4539 -0.0011 10 8 19 -5.5459 -0.4994 10 8 20 -3.6907 -0.1122 10 8 21 0.8282 -0.7133 10 9 10 -6.2470 -0.0971 10 9 11 -0.4522 -0.0623 10 9 12 -1.6100 -0.1414 10 9 13 -8.4797 0.0114 10 9 14 2.4098 -0.1925 10 9 15 -3.8299 -0.0535 10 9 16 0.4054 0.1009 10 9 17 -5.3909 -0.1564 10 9 18 4.0644 0.3803 10 9 19 3.4059 -0.1123 10 9 20 -1.9741 0.1192 10 10 10 0.0007 0.0171 10 10 11 -3.8968 -0.0604 10 10 12 0.0291 -0.0357 10 10 13 -3.3925 -0.0388 10 10 14 -4.3407 -0.0935 10 10 15 -0.5927 0.0098 10 10 16 -3.4498 -0.1038 10 10 17 -0.3387 0.4250 10 10 18 -11.4557 -0.1007 10 10 19 3.0496 0.9697 10 11 10 1.5108 -0.0565 10 11 11 -3.6503 0.0311 10 11 12 -2.5113 0.1156 10 11 13 -1.4530 -0.0222 10 11 14 -3.9731 0.2368 10 11 15 1.7834 -0.1756 10 11 16 -4.2514 0.1955 10 11 17 5.3538 -0.2121 10 11 18 -5.4978 0.1930 10 12 10 4.0944 0.0267 10 12 11 2.8742 -0.0021 10 12 12 6.9396 -0.0219 10 12 13 2.1139 0.2223 10 12 14 4.0487 0.0057 10 12 15 3.5588 0.3443 10 12 16 5.2449 -0.0285 10 13 10 5.5955 0.0144 10 13 11 -0.9605 0.0499 10 13 12 4.6640 0.0616 10 13 13 -0.2815 0.0006 10 13 14 -0.6436 0.3646 10 13 15 -3.4469 -0.0084 10 14 10 -5.8089 0.0107 10 14 11 -9.8223 0.1360 10 14 12 0.5898 0.0123 10 14 13 -2.3280 -0.0147 10 15 10 -10.7376 0.4362 11 0 11 -5.7445 -3.1633 11 0 13 -5.3227 -2.5841 11 0 15 -11.0981 -1.0240 11 0 17 -3.4359 0.3904 11 0 19 1.9784 0.8786 11 0 21 3.4599 0.4490 11 0 23 -0.2019 -0.2422 11 1 11 -6.7517 0.0430 11 1 12 8.5613 -0.4812 11 1 13 0.1038 0.1861 11 1 14 13.5047 -0.6466 11 1 15 -2.7603 -0.0449 11 1 16 7.0641 -0.1139 11 1 17 -5.6709 -0.0524 11 1 18 3.2324 0.2513 11 1 19 -9.9620 -0.0645 11 1 20 5.0995 0.3308 11 1 21 -6.2976 -0.0751 11 1 22 8.6183 0.2470 11 1 23 -0.9850 0.3710 11 2 11 -4.2266 0.0663 11 2 12 -9.2123 -0.1379 11 2 13 -0.8155 -0.2054 11 2 14 1.1805 0.0636 11 2 15 8.1576 -0.5905 11 2 16 0.8106 0.0736 11 2 17 11.9344 -0.1651 11 2 18 4.2856 0.0818 11 2 19 5.7087 0.2565 11 2 20 1.5572 0.1170 11 2 21 2.4521 0.4642 11 2 22 1.4248 -0.1268 11 2 23 3.7972 0.9399 11 3 11 12.2608 -0.1599 11 3 12 -1.4735 -0.0813 11 3 13 -5.5433 -0.1365 11 3 14 -4.3523 0.0472 11 3 15 -0.9818 0.0779 11 3 16 -5.6848 -0.0897 11 3 17 -1.9131 0.2725 11 3 18 5.0615 0.0954 11 3 19 2.1308 0.0209 11 3 20 5.0128 0.1646 11 3 21 0.3863 -0.2503 11 3 22 2.0899 -0.2667 11 3 23 -0.1334 -0.4163 11 4 11 1.5531 0.2393 11 4 12 4.8114 0.0262 11 4 13 -3.5582 0.2262 11 4 14 -3.7504 -0.1436 11 4 15 -1.3141 0.1092 11 4 16 1.1081 -0.3318 11 4 17 -9.5217 -0.0502 11 4 18 -1.8246 -0.0951 11 4 19 -5.6698 -0.0412 11 4 20 1.5030 0.0444 11 4 21 -4.2534 0.1211 11 4 22 2.9558 -0.1906 11 5 11 -8.1301 0.0620 11 5 12 7.5751 0.1366 11 5 13 0.7737 0.0037 11 5 14 0.2662 0.2564 11 5 15 -2.7037 -0.0195 11 5 16 1.7800 0.0902 11 5 17 3.6516 -0.1228 11 5 18 -1.6189 0.0234 11 5 19 -0.4460 0.0120 11 5 20 1.1485 0.0492 11 5 21 -1.1288 0.3895 11 5 22 0.3497 0.2332 11 6 11 7.8604 0.0654 11 6 12 -13.5805 0.0140 11 6 13 6.0686 -0.0379 11 6 14 -8.0896 0.0804 11 6 15 2.5229 0.1458 11 6 16 -11.2615 0.0575 11 6 17 0.7277 0.0814 11 6 18 -4.0981 -0.0247 11 6 19 -2.4780 0.0464 11 6 20 -4.0361 -0.0754 11 6 21 -3.1985 0.1690 11 7 11 0.8310 -0.0275 11 7 12 -0.2742 -0.0690 11 7 13 -7.3994 0.1363 11 7 14 -2.1929 -0.0731 11 7 15 -5.2344 0.1398 11 7 16 1.0820 0.1756 11 7 17 -9.3448 -0.1240 11 7 18 1.8371 0.3104 11 7 19 -3.8365 -0.4368 11 7 20 5.0263 0.2699 11 7 21 -2.9096 -0.6915 11 8 11 -4.0373 -0.1133 11 8 12 2.6185 0.0004 11 8 13 -0.9014 -0.1923 11 8 14 -4.0238 0.0130 11 8 15 -4.9550 0.0179 11 8 16 -4.1732 -0.1150 11 8 17 1.6159 0.2802 11 8 18 -1.6045 -0.2760 11 8 19 -3.2368 0.3426 11 8 20 4.4077 -0.3623 11 9 11 -4.9034 -0.0677 11 9 12 -4.5032 -0.0407 11 9 13 -2.0519 -0.2031 11 9 14 1.7685 -0.2007 11 9 15 -1.8287 -0.1091 11 9 16 -5.2713 -0.0826 11 9 17 -6.8171 -0.1849 11 9 18 4.5265 0.0692 11 9 19 -7.3859 -0.2598 11 10 11 1.3579 0.0130 11 10 12 -0.9198 -0.1015 11 10 13 -2.6320 -0.0261 11 10 14 -2.5944 -0.1296 11 10 15 0.3445 -0.1956 11 10 16 -0.7336 0.1285 11 10 17 -12.2957 -0.1955 11 10 18 -2.2773 0.1104 11 11 11 -2.2312 -0.0581 11 11 12 1.9487 0.0923 11 11 13 -0.7630 -0.0301 11 11 14 2.0678 -0.0003 11 11 15 -0.7433 0.0345 11 11 16 5.9620 -0.0613 11 11 17 -1.4740 0.2966 11 12 11 0.8450 -0.0434 11 12 12 0.1663 -0.1667 11 12 13 2.3958 -0.0012 11 12 14 1.9246 -0.1810 11 12 15 3.1456 -0.1392 11 13 11 3.0107 0.2843 11 13 12 -0.7946 -0.0341 11 13 13 0.7442 0.2480 11 13 14 -1.5787 0.0846 11 14 11 0.3390 0.1364 11 14 12 0.3731 0.6107 12 0 12 1.4704 -2.9409 12 0 14 -8.9067 -3.7300 12 0 16 1.5660 -1.3591 12 0 18 -0.6261 0.6092 12 0 20 2.5023 0.9209 12 0 22 -0.4733 0.0013 12 1 12 1.9390 0.0813 12 1 13 10.6012 0.4793 12 1 14 1.6949 -0.0506 12 1 15 6.2458 -0.3848 12 1 16 -0.6454 0.1385 12 1 17 12.4178 -0.3586 12 1 18 -5.5908 0.1072 12 1 19 11.1996 0.1423 12 1 20 -1.4594 0.0465 12 1 21 12.4443 0.2751 12 1 22 1.9089 0.1431 12 2 12 0.6886 -0.3473 12 2 13 -5.6230 -0.0979 12 2 14 9.4157 -0.1757 12 2 15 -4.6962 -0.3225 12 2 16 6.6932 -0.1177 12 2 17 -1.0150 -0.0747 12 2 18 3.8723 -0.0410 12 2 19 -2.7992 0.1151 12 2 20 0.9469 0.3677 12 2 21 1.0969 0.1927 12 2 22 3.2698 0.7427 12 3 12 -9.8624 -0.0490 12 3 13 -6.5094 -0.0039 12 3 14 -6.0011 0.0590 12 3 15 -2.7799 -0.2013 12 3 16 -0.7702 0.0975 12 3 17 4.3696 0.1199 12 3 18 3.3742 0.0711 12 3 19 4.1721 0.3188 12 3 20 -0.4693 -0.1601 12 3 21 0.9500 0.3619 12 3 22 -0.0673 -0.1617 12 4 12 0.7484 0.1168 12 4 13 3.1871 0.1496 12 4 14 -1.3467 0.2692 12 4 15 -1.2086 -0.0447 12 4 16 -5.9614 -0.1354 12 4 17 -2.3132 -0.0297 12 4 18 -5.7314 -0.2952 12 4 19 -0.3858 0.0490 12 4 20 -5.5978 -0.1406 12 4 21 0.6428 -0.2580 12 4 22 -2.5743 -0.1304 12 5 12 5.1320 0.0656 12 5 13 1.7594 0.0602 12 5 14 4.3665 0.1389 12 5 15 0.9573 0.0885 12 5 16 2.2465 0.0217 12 5 17 1.7597 -0.1039 12 5 18 1.7251 0.0136 12 5 19 2.5159 -0.4430 12 5 20 0.0998 0.1867 12 5 21 0.5790 -0.4592 12 6 12 2.6108 -0.0093 12 6 13 -9.5985 -0.0517 12 6 14 2.5774 0.0139 12 6 15 -7.4174 0.0723 12 6 16 -0.6102 -0.0446 12 6 17 -7.4747 0.1300 12 6 18 -0.6100 -0.0252 12 6 19 -2.6920 0.2468 12 6 20 -3.5202 -0.1771 12 6 21 0.0139 0.7297 12 7 12 -11.8630 -0.0793 12 7 13 -7.3691 -0.1297 12 7 14 -8.6646 0.0516 12 7 15 -5.7627 0.0205 12 7 16 -2.2965 0.0535 12 7 17 -6.3583 0.0902 12 7 18 -4.2214 -0.0657 12 7 19 2.2703 0.1972 12 7 20 -1.7852 -0.1258 12 8 12 5.7868 -0.0457 12 8 13 -1.3084 -0.0554 12 8 14 1.7755 0.0200 12 8 15 -7.2277 -0.1034 12 8 16 6.8997 0.1608 12 8 17 3.6862 -0.0521 12 8 18 -1.6996 0.2570 12 8 19 2.5612 -0.1113 12 9 12 0.9720 0.0767 12 9 13 5.7921 0.0854 12 9 14 -0.2980 -0.0461 12 9 15 -0.0848 0.3003 12 9 16 -15.1298 -0.2693 12 9 17 8.2427 0.3378 12 9 18 -8.6873 -0.3080 12 10 12 -0.1874 0.0327 12 10 13 -7.0401 -0.1443 12 10 14 2.0806 0.0446 12 10 15 -2.7763 -0.1356 12 10 16 -9.2719 0.1948 12 10 17 -9.4047 -0.3564 12 11 12 0.0326 -0.2846 12 11 13 3.0584 -0.0153 12 11 14 0.7200 -0.2340 12 11 15 4.0854 0.0410 12 11 16 2.9117 -0.1229 12 12 12 -0.1887 -0.0253 12 12 13 4.0414 -0.3644 12 12 14 -0.4012 -0.2353 12 12 15 5.2743 -0.2040 12 13 12 -1.4473 -0.2369 12 13 13 -0.8268 0.1536 13 0 13 -12.6996 -5.9260 13 0 15 1.1443 -2.7277 13 0 17 0.2529 -0.4698 13 0 19 8.9990 0.9338 13 0 21 6.1805 0.8241 13 1 13 5.3409 -0.1654 13 1 14 -7.7998 -0.9059 13 1 15 4.7055 -0.0083 13 1 16 3.1890 -0.5091 13 1 17 1.6657 -0.0197 13 1 18 1.7010 -0.0791 13 1 19 4.1528 -0.0689 13 1 20 6.9328 0.0938 13 1 21 3.1468 -0.0961 13 2 13 11.4679 0.7097 13 2 14 -0.6136 -0.2698 13 2 15 -2.0802 -0.1426 13 2 16 -0.7948 -0.1577 13 2 17 -4.5798 -0.2058 13 2 18 -0.9303 -0.0891 13 2 19 -9.2512 0.0904 13 2 20 4.4344 0.1314 13 2 21 -3.5868 0.0701 13 3 13 -5.0859 -0.0315 13 3 14 6.5106 -0.0237 13 3 15 5.3936 0.0331 13 3 16 4.8908 -0.0486 13 3 17 3.5399 0.1821 13 3 18 5.2484 0.0464 13 3 19 -1.7135 -0.0352 13 3 20 -0.9339 0.4756 13 3 21 1.4006 0.0756 13 4 13 -2.5710 0.2400 13 4 14 -4.5492 0.0533 13 4 15 3.4139 -0.0251 13 4 16 1.0525 0.0155 13 4 17 0.0451 -0.0793 13 4 18 -0.7473 0.1211 13 4 19 2.9795 0.0039 13 4 20 -0.7831 -0.2152 13 4 21 2.0593 0.3069 13 5 13 9.1093 0.0516 13 5 14 -9.8578 0.0039 13 5 15 -1.0021 -0.0788 13 5 16 0.3126 -0.0698 13 5 17 3.0514 -0.2797 13 5 18 -0.5492 -0.1981 13 5 19 -1.5355 -0.2895 13 5 20 3.2638 -0.2984 13 6 13 -1.2138 -0.2685 13 6 14 -0.7482 -0.0019 13 6 15 -6.1977 -0.2511 13 6 16 -6.5890 0.0881 13 6 17 -1.4870 -0.2749 13 6 18 2.0822 0.1951 13 6 19 -7.6146 -0.3889 13 6 20 0.9944 0.5679 13 7 13 -5.3367 0.2238 13 7 14 -4.3969 -0.1393 13 7 15 4.1159 0.2903 13 7 16 -9.4387 -0.2907 13 7 17 -3.0917 0.2744 13 7 18 0.1099 -0.3731 13 7 19 2.1223 0.2922 13 8 13 5.6046 -0.0428 13 8 14 -3.3655 0.2081 13 8 15 8.6614 -0.0508 13 8 16 7.2743 0.3871 13 8 17 0.8534 -0.1059 13 8 18 -2.0662 0.3455 13 9 13 5.3589 -0.0249 13 9 14 0.9400 0.1614 13 9 15 -9.5882 0.0811 13 9 16 5.8832 0.2080 13 9 17 -0.6116 0.1714 13 10 13 2.5249 0.1472 13 10 14 -5.5666 -0.2250 13 10 15 -5.0926 0.2859 13 10 16 -13.0560 -0.2575 13 11 13 -1.1467 -0.0936 13 11 14 4.2111 0.0101 13 11 15 1.9972 -0.5137 13 12 13 -2.1434 0.0224 13 12 14 6.3903 0.1370 14 0 14 -7.6351 -3.0595 14 0 16 -2.4460 -2.0055 14 0 18 10.1189 0.1970 14 0 20 9.8096 1.3221 14 1 14 6.9281 0.1399 14 1 15 -5.3368 -0.1021 14 1 16 4.4718 -0.0341 14 1 17 -8.8503 -0.2616 14 1 18 3.4468 -0.2865 14 1 19 -1.4586 -0.0199 14 1 20 -0.3449 -0.2167 14 1 21 -1.4827 0.5231 14 2 14 -0.1052 -0.3904 14 2 15 5.5257 0.0627 14 2 16 -2.7768 -0.2068 14 2 17 5.9977 0.0149 14 2 18 -10.2307 -0.4252 14 2 19 7.6404 -0.0519 14 2 20 -5.6359 -0.8928 14 2 21 -0.9491 -0.1657 14 3 14 7.1623 -0.1373 14 3 15 2.1213 -0.3620 14 3 16 0.4714 0.1294 14 3 17 6.5813 -0.3499 14 3 18 -4.4167 0.2463 14 3 19 -0.8511 -0.0937 14 3 20 0.3150 0.4294 14 4 14 2.0234 -0.0082 14 4 15 4.1638 -0.0912 14 4 16 -0.3207 0.0973 14 4 17 1.1025 -0.0276 14 4 18 9.7826 0.2922 14 4 19 1.3796 -0.1409 14 4 20 7.1642 0.7512 14 5 14 0.3750 0.0107 14 5 15 -2.7550 0.1471 14 5 16 4.8230 -0.3018 14 5 17 -6.4126 0.3814 14 5 18 -1.6074 -0.5613 14 5 19 3.7667 0.3957 14 5 20 -0.7528 -1.0798 14 6 14 -2.5937 0.1358 14 6 15 -4.2009 -0.0347 14 6 16 -0.1495 0.0256 14 6 17 2.4494 -0.1367 14 6 18 -11.2999 0.0192 14 6 19 -1.1278 -0.0717 14 7 14 6.5279 0.1125 14 7 15 -4.5194 -0.0941 14 7 16 0.7164 0.0646 14 7 17 2.2495 -0.2937 14 7 18 4.2006 0.1006 14 8 14 0.4580 -0.2401 14 8 15 7.3174 0.3600 14 8 16 -0.2146 -0.3249 14 8 17 -1.8504 0.4436 14 9 14 -0.8923 0.2721 14 9 15 -0.8825 -0.3752 14 9 16 5.2259 0.4401 14 10 14 -0.1215 -0.0725 14 10 15 -7.7972 0.2734 14 11 14 1.1092 -0.2754 15 0 15 1.4465 -3.2968 15 0 17 4.0952 -1.6343 15 0 19 2.0867 0.4943 15 1 15 3.1884 0.0984 15 1 16 -3.9773 -0.0916 15 1 17 -0.3239 -0.0754 15 1 18 -0.0940 -0.1587 15 1 19 -4.1996 0.0853 15 1 20 -1.0779 0.6755 15 2 15 0.9213 0.1280 15 2 16 8.9798 -0.0800 15 2 17 -0.8581 -0.1052 15 2 18 6.8337 -0.1718 15 2 19 1.9911 -0.6490 15 2 20 -3.2299 -0.0096 15 3 15 -2.4292 -0.1699 15 3 16 1.3378 -0.3872 15 3 17 -9.0559 0.0523 15 3 18 -1.7167 -0.5760 15 3 19 -4.9735 0.1959 15 4 15 -3.7940 -0.0599 15 4 16 2.6487 0.0457 15 4 17 6.5166 0.0420 15 4 18 2.5501 0.0285 15 4 19 5.5893 0.1443 15 5 15 3.0865 0.2610 15 5 16 -3.1172 0.4323 15 5 17 0.0081 0.0412 15 5 18 4.4560 0.5367 15 5 19 1.1741 -0.3459 15 6 15 3.6415 0.4492 15 6 16 -0.3061 -0.2284 15 6 17 -7.6318 0.7205 15 6 18 -3.6089 -0.4560 15 7 15 6.2032 -0.5526 15 7 16 0.1690 0.2162 15 7 17 4.4348 -0.4797 15 8 15 -1.6389 -0.1175 15 8 16 0.8435 -0.3411 15 9 15 -0.0893 0.2034 16 0 16 -1.3792 -3.2086 16 0 18 -8.9761 -0.6844 16 1 16 -1.0848 -0.0867 16 1 17 1.5077 -0.4582 16 1 18 -3.6708 0.1346 16 1 19 -2.6963 0.3680 16 2 16 4.3273 0.7876 16 2 17 3.4931 -0.3450 16 2 18 7.5553 0.5711 16 2 19 -3.4379 0.0780 16 3 16 -10.8742 -0.1291 16 3 17 -1.4010 -0.2087 16 3 18 -7.6072 -0.2761 16 4 16 1.3521 -0.0260 16 4 17 -1.0115 0.0500 16 4 18 0.9879 -0.8188 16 5 16 2.3387 0.3992 16 5 17 4.8704 0.0609 16 5 18 1.8103 0.4609 16 6 16 -3.1435 0.2487 16 6 17 -0.3455 -0.2523 16 7 16 2.5779 -0.3290 17 0 17 -14.0336 -0.3317 17 1 17 -0.3341 -0.1038 17 1 18 -8.0225 0.1980 17 2 17 5.5268 0.4276 17 2 18 -3.5762 0.1174 17 3 17 -3.2455 -0.1976 17 4 17 -1.1906 -0.8126 0 0 0 0.0 0.0 ; _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, -z' 'x-1/2, -y, 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 Ag01 Ag 0.90215(5) 0.71695(6) 0.48415(4) 0.0355(3) Uani 1 1 d . . Ag02 Ag 0.42614(6) 0.73265(8) 0.63768(7) 0.0733(5) Uani 1 1 d . . N1 N 0.4286(5) 1.0115(8) 0.6537(4) 0.037(2) Uani 1 1 d . . H1 H 0.446480 1.061494 0.666280 0.045 Uiso 1 1 calc R U N2 N 0.4166(6) 0.8701(8) 0.6299(5) 0.041(2) Uani 1 1 d . . N3 N 0.4142(7) 0.5936(9) 0.6486(6) 0.066(3) Uani 1 1 d . . N4 N 0.4272(6) 0.4529(8) 0.6530(5) 0.049(2) Uani 1 1 d . . H4 H 0.445615 0.400909 0.658228 0.059 Uiso 1 1 calc R U N5 N 0.9041(5) 0.5759(7) 0.4764(4) 0.0294(19) Uani 1 1 d . . N6 N 0.9068(5) 0.4386(7) 0.4964(4) 0.037(2) Uani 1 1 d . . H6 H 0.900983 0.388810 0.515320 0.045 Uiso 1 1 calc R U N7 N 0.9196(5) 0.8568(7) 0.4870(4) 0.0295(18) Uani 1 1 d . . N8 N 0.8987(5) 0.9939(7) 0.4928(4) 0.0275(18) Uani 1 1 d . . H8 H 0.882024 1.043270 0.505262 0.033 Uiso 1 1 calc R U C1 C 0.4584(7) 0.5314(9) 0.6597(6) 0.041(2) Uani 1 1 d . . C2 C 0.3638(8) 0.4687(10) 0.6370(6) 0.049(3) Uani 1 1 d . . C3 C 0.3097(8) 0.4102(11) 0.6225(7) 0.057(3) Uani 1 1 d . . H3 H 0.316408 0.348469 0.622744 0.069 Uiso 1 1 calc R U C4 C 0.2473(9) 0.4449(11) 0.6082(8) 0.068(4) Uani 1 1 d . . H4A H 0.210789 0.407201 0.598676 0.081 Uiso 1 1 calc R U C5 C 0.2387(9) 0.5364(10) 0.6080(7) 0.057 Uani 1 1 d . . H5 H 0.196852 0.560563 0.595035 0.069 Uiso 1 1 calc R U C6 C 0.2899(8) 0.5912(11) 0.6262(7) 0.057 Uani 1 1 d . . H6A H 0.282414 0.652323 0.630820 0.069 Uiso 1 1 calc R U C7 C 0.3523(9) 0.5567(11) 0.6377(8) 0.062(4) Uani 1 1 d . . C8 C 0.4603(7) 0.9341(9) 0.6531(5) 0.037(2) Uani 1 1 d . . C9 C 0.3553(7) 0.9084(10) 0.6170(5) 0.041(2) Uani 1 1 d . . C10 C 0.2962(7) 0.8772(10) 0.5960(6) 0.046(3) Uani 1 1 d . . H10 H 0.290763 0.815991 0.589205 0.055 Uiso 1 1 calc R U C11 C 0.2439(8) 0.9323(11) 0.5841(6) 0.055(3) Uani 1 1 d . . H11 H 0.203765 0.910768 0.564876 0.066 Uiso 1 1 calc R U C12 C 0.2500(7) 1.0226(10) 0.6009(6) 0.047(3) Uani 1 1 d . . H12 H 0.211536 1.058335 0.597791 0.057 Uiso 1 1 calc R U C13 C 0.3086(7) 1.0596(11) 0.6213(6) 0.053(3) Uani 1 1 d . . H13 H 0.312834 1.120893 0.628428 0.064 Uiso 1 1 calc R U C14 C 0.3637(7) 1.0005(9) 0.6314(5) 0.039(2) Uani 1 1 d . . C15 C 0.5284(6) 0.9216(8) 0.6740(5) 0.033(2) Uani 1 1 d . . C16 C 0.5646(7) 0.8495(9) 0.6502(6) 0.038(3) Uani 1 1 d . . H16 H 0.542647 0.809199 0.622972 0.045 Uiso 1 1 calc R U C17 C 0.6310(6) 0.8390(8) 0.6668(5) 0.030(2) Uani 1 1 d . . H17 H 0.654869 0.792187 0.650532 0.036 Uiso 1 1 calc R U C18 C 0.6632(6) 0.8979(8) 0.7080(5) 0.027(2) Uani 1 1 d . . C19 C 0.6260(6) 0.9657(8) 0.7309(5) 0.031(2) Uani 1 1 d . . H19 H 0.647090 1.004453 0.759776 0.037 Uiso 1 1 calc R U C20 C 0.5611(6) 0.9785(8) 0.7137(5) 0.033(2) Uani 1 1 d . . H20 H 0.538267 1.026856 0.729153 0.040 Uiso 1 1 calc R U C21 C 0.7368(6) 0.8896(7) 0.7218(5) 0.0264(19) Uani 1 1 d . . C22 C 0.7738(6) 0.8908(8) 0.6675(5) 0.031(2) Uani 1 1 d . . C23 C 0.8249(6) 0.8282(8) 0.6584(5) 0.031(2) Uani 1 1 d . . H23 H 0.834439 0.782893 0.687061 0.037 Uiso 1 1 calc R U C24 C 0.8601(6) 0.8336(8) 0.6081(5) 0.032(2) Uani 1 1 d . . H24 H 0.893264 0.791466 0.601361 0.038 Uiso 1 1 calc R U C25 C 0.8462(6) 0.9037(7) 0.5660(5) 0.0248(18) Uani 1 1 d . U C26 C 0.7940(6) 0.9584(8) 0.5729(5) 0.035(3) Uani 1 1 d . . H26 H 0.781127 1.000361 0.542711 0.043 Uiso 1 1 calc R U C27 C 0.7598(7) 0.9521(8) 0.6244(5) 0.038(3) Uani 1 1 d . . H27 H 0.725153 0.992530 0.629613 0.045 Uiso 1 1 calc R U C28 C 0.8879(6) 0.9157(8) 0.5157(5) 0.032(2) Uani 1 1 d . U C29 C 0.9400(6) 0.9872(8) 0.4463(5) 0.031(2) Uani 1 1 d . U C30 C 0.9516(6) 0.8981(8) 0.4425(5) 0.029(2) Uani 1 1 d . . C31 C 0.9891(6) 0.8667(9) 0.3990(5) 0.034(2) Uani 1 1 d . . H31 H 0.995824 0.805440 0.394540 0.041 Uiso 1 1 calc R U C32 C 1.0169(7) 0.9255(9) 0.3621(6) 0.044(3) Uani 1 1 d . . H32 H 1.044712 0.904491 0.332889 0.052 Uiso 1 1 calc R U C33 C 1.0055(7) 1.0148(9) 0.3661(5) 0.039(3) Uani 1 1 d . . H33 H 1.024479 1.053866 0.339062 0.047 Uiso 1 1 calc R U C34 C 0.9654(6) 1.0484(9) 0.4106(5) 0.034(2) Uani 1 1 d . . H34 H 0.957070 1.109296 0.414867 0.040 Uiso 1 1 calc R U C35 C 0.5294(7) 0.5421(8) 0.6742(5) 0.035(2) Uani 1 1 d . . C36 C 0.5731(7) 0.4756(9) 0.6597(6) 0.042(3) Uani 1 1 d . . H36 H 0.556450 0.425812 0.637803 0.051 Uiso 1 1 calc R U C37 C 0.6370(7) 0.4804(9) 0.6758(5) 0.041(3) Uani 1 1 d . . H37 H 0.664600 0.432228 0.667520 0.049 Uiso 1 1 calc R U C38 C 0.6653(6) 0.5544(8) 0.7046(5) 0.027(2) Uani 1 1 d . . C39 C 0.6211(6) 0.6205(8) 0.7198(5) 0.028(2) Uani 1 1 d . . H39 H 0.638460 0.670510 0.740987 0.034 Uiso 1 1 calc R U C40 C 0.5541(6) 0.6162(8) 0.7057(5) 0.027(2) Uani 1 1 d . . H40 H 0.525593 0.661806 0.716826 0.033 Uiso 1 1 calc R U C41 C 0.7385(6) 0.5565(8) 0.7210(5) 0.029(2) Uani 1 1 d . . C42 C 0.7795(6) 0.5493(8) 0.6693(5) 0.027(2) Uani 1 1 d . . C43 C 0.8590(6) 0.4710(8) 0.6151(5) 0.028(2) Uani 1 1 d . . H43 H 0.890635 0.425216 0.613909 0.034 Uiso 1 1 calc R U C44 C 0.8222(6) 0.4802(8) 0.6657(5) 0.031(2) Uani 1 1 d . . H44 H 0.827011 0.438510 0.697402 0.037 Uiso 1 1 calc R U C45 C 0.8494(6) 0.5280(8) 0.5675(5) 0.031(2) Uani 1 1 d . . C46 C 0.8088(6) 0.5989(8) 0.5723(5) 0.034(3) Uani 1 1 d . . H46 H 0.806363 0.642408 0.541740 0.041 Uiso 1 1 calc R U C47 C 0.7712(6) 0.6079(9) 0.6210(5) 0.035(3) Uani 1 1 d . . H47 H 0.739700 0.653961 0.621737 0.042 Uiso 1 1 calc R U C48 C 0.8880(6) 0.5161(8) 0.5133(5) 0.0280(19) Uani 1 1 d . U C49 C 0.9360(6) 0.5345(8) 0.4320(5) 0.034(2) Uani 1 1 d . U C50 C 0.9613(7) 0.5699(10) 0.3783(5) 0.044(3) Uani 1 1 d . . H50 H 0.961702 0.630924 0.369483 0.053 Uiso 1 1 calc R U C51 C 0.9849(8) 0.5071(10) 0.3408(6) 0.050(3) Uani 1 1 d . . H51 H 0.999104 0.525332 0.303153 0.060 Uiso 1 1 calc R U C52 C 0.9886(8) 0.4218(10) 0.3549(6) 0.051(3) Uani 1 1 d . . H52 H 1.007446 0.383157 0.327473 0.061 Uiso 1 1 calc R U C53 C 0.9660(6) 0.3854(9) 0.4088(5) 0.037(3) Uani 1 1 d . . H53 H 0.969858 0.325246 0.419777 0.044 Uiso 1 1 calc R U C54 C 0.9379(6) 0.4490(8) 0.4428(5) 0.032(2) Uani 1 1 d . U O1 O 0.5061(8) 0.6989(9) 0.3071(11) 0.156(9) Uani 1 1 d . . O2 O 0.5817(8) 0.7697(8) 0.3538(8) 0.105(5) Uani 1 1 d . . O3 O 0.5041(8) 0.8347(9) 0.3084(9) 0.128(6) Uani 1 1 d . . N10 N 0.5295(11) 0.7681(11) 0.3238(11) 0.109(7) Uani 1 1 d . . O5 O 0.8485(5) 1.1504(6) 0.5456(4) 0.055(3) Uani 1 1 d . . O6 O 0.8934(7) 1.2174(7) 0.4768(5) 0.081(4) Uani 1 1 d . . O7 O 0.8750(7) 1.2829(7) 0.5573(5) 0.081(4) Uani 1 1 d . . N9 N 0.8717(7) 1.2185(8) 0.5255(6) 0.052(3) Uani 1 1 d . . S1 S 0.8423(3) 0.7623(4) 0.3280(2) 0.0819(15) Uani 1 1 d . . S2 S 0.4041(6) 0.7859(6) 0.8048(4) 0.158(4) Uani 1 1 d . . O4 O 0.7745(7) 0.7694(7) 0.3344(5) 0.071(3) Uani 1 1 d . . O9 O 0.4519(12) 0.7658(13) 0.7615(9) 0.165(8) Uani 1 1 d . . C58 C 0.8461(10) 0.6833(14) 0.2708(9) 0.090(5) Uani 1 1 d . . H58A H 0.824081 0.629408 0.282577 0.135 Uiso 1 1 calc R U H58B H 0.892379 0.670506 0.264650 0.135 Uiso 1 1 calc R U H58C H 0.823900 0.705880 0.233343 0.135 Uiso 1 1 calc R U C57 C 0.8606(11) 0.8598(13) 0.2824(8) 0.090(5) Uani 1 1 d . . H57A H 0.833857 0.857650 0.243863 0.136 Uiso 1 1 calc R U H57B H 0.907530 0.859994 0.275025 0.136 Uiso 1 1 calc R U H57C H 0.849995 0.913186 0.304166 0.136 Uiso 1 1 calc R U C56 C 0.3459(14) 0.871(2) 0.7766(9) 0.157(10) Uani 1 1 d . . H56A H 0.366235 0.929098 0.783130 0.235 Uiso 1 1 calc R U H56B H 0.305685 0.867812 0.798211 0.235 Uiso 1 1 calc R U H56C H 0.334573 0.862359 0.733495 0.235 Uiso 1 1 calc R U C55 C 0.340(2) 0.717(3) 0.779(2) 0.241(17) Uani 1 1 d . . H55A H 0.323482 0.735471 0.738404 0.362 Uiso 1 1 calc R U H55B H 0.304524 0.720709 0.806060 0.362 Uiso 1 1 calc R U H55C H 0.356375 0.656758 0.777690 0.362 Uiso 1 1 calc R 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 Ag01 0.0375(7) 0.0395(6) 0.0288(5) -0.0012(4) -0.0016(4) -0.0019(4) Ag02 0.0402(9) 0.0472(8) 0.1249(13) 0.0061(7) -0.0424(8) 0.0008(5) N1 0.034(3) 0.055(4) 0.021(5) 0.009(4) -0.011(3) 0.004(2) N2 0.033(3) 0.055(3) 0.033(5) 0.006(3) -0.013(3) 0.002(2) N3 0.052(2) 0.052(3) 0.092(10) 0.009(5) -0.016(5) -0.002(2) N4 0.042(3) 0.051(3) 0.051(7) 0.005(4) -0.015(4) -0.008(2) N5 0.020(5) 0.039(2) 0.028(3) 0.000(2) -0.005(3) -0.001(3) N6 0.040(6) 0.037(3) 0.035(4) -0.004(3) 0.005(4) -0.001(3) N7 0.018(4) 0.038(2) 0.031(4) -0.004(3) -0.008(3) -0.003(3) N8 0.026(5) 0.037(3) 0.018(3) 0.000(3) -0.009(3) 0.000(3) C1 0.044(2) 0.049(4) 0.028(6) 0.003(4) -0.010(3) -0.007(2) C2 0.042(3) 0.057(3) 0.044(8) 0.007(5) -0.014(4) -0.006(2) C3 0.042(4) 0.060(4) 0.067(9) 0.006(6) -0.023(5) -0.005(2) C4 0.046(4) 0.0586(17) 0.093(12) -0.001(4) -0.030(6) -0.002(2) C5 0.056 0.057 0.058 0.003 0.000 0.000 C6 0.056 0.057 0.058 0.003 0.000 0.000 C7 0.0510(18) 0.057(3) 0.076(10) 0.007(5) -0.008(4) -0.003(2) C8 0.032(3) 0.053(4) 0.024(5) 0.008(4) -0.011(3) 0.002(2) C9 0.034(3) 0.060(4) 0.027(6) 0.005(4) -0.014(3) 0.004(3) C10 0.036(4) 0.060(5) 0.040(7) 0.005(5) -0.020(4) 0.004(3) C11 0.041(4) 0.071(5) 0.049(8) 0.001(5) -0.024(5) 0.012(4) C12 0.037(4) 0.068(5) 0.034(7) 0.008(5) -0.015(5) 0.014(4) C13 0.041(4) 0.067(5) 0.048(8) 0.001(5) -0.018(4) 0.014(3) C14 0.034(3) 0.059(4) 0.023(6) 0.005(4) -0.013(3) 0.006(3) C15 0.032(3) 0.040(5) 0.024(5) 0.005(4) -0.010(3) 0.001(3) C16 0.032(3) 0.042(5) 0.037(6) -0.004(4) -0.008(3) -0.003(3) C17 0.032(3) 0.038(5) 0.021(5) -0.002(4) -0.005(3) -0.003(3) C18 0.032(3) 0.033(4) 0.017(4) 0.003(3) -0.005(3) -0.003(3) C19 0.034(3) 0.040(5) 0.016(5) -0.001(4) -0.009(3) 0.002(3) C20 0.034(3) 0.041(5) 0.023(5) 0.002(4) -0.009(3) 0.002(3) C21 0.031(3) 0.026(6) 0.021(4) 0.001(3) -0.004(3) -0.002(3) C22 0.038(5) 0.032(5) 0.022(4) 0.005(3) 0.000(3) 0.007(4) C23 0.036(5) 0.034(5) 0.023(4) 0.002(3) -0.004(4) 0.006(4) C24 0.038(6) 0.031(5) 0.024(4) 0.001(3) -0.001(3) 0.008(4) C25 0.022(3) 0.029(3) 0.021(3) -0.001(2) -0.009(2) -0.002(3) C26 0.036(5) 0.045(6) 0.025(4) 0.011(4) 0.000(4) 0.013(4) C27 0.040(7) 0.042(6) 0.032(4) 0.015(4) 0.006(4) 0.012(4) C28 0.030(4) 0.037(3) 0.028(3) 0.001(2) -0.002(3) 0.000(2) C29 0.028(4) 0.040(3) 0.023(3) -0.004(2) -0.005(3) -0.004(3) C30 0.020(5) 0.040(3) 0.024(4) -0.008(3) -0.010(3) -0.006(3) C31 0.027(6) 0.047(4) 0.027(4) -0.009(3) -0.007(4) -0.002(4) C32 0.043(7) 0.056(4) 0.032(5) -0.004(4) 0.003(5) -0.002(4) C33 0.032(7) 0.056(4) 0.029(5) 0.001(4) -0.002(4) -0.003(4) C34 0.028(6) 0.047(4) 0.025(4) 0.000(3) -0.007(4) -0.007(4) C35 0.043(3) 0.042(4) 0.019(5) -0.001(4) -0.006(3) -0.005(2) C36 0.041(3) 0.044(5) 0.040(7) -0.016(5) -0.012(4) -0.007(3) C37 0.040(3) 0.043(5) 0.037(6) -0.014(4) -0.009(4) -0.005(3) C38 0.027(3) 0.037(4) 0.017(5) -0.004(4) -0.007(3) -0.001(2) C39 0.030(3) 0.037(4) 0.016(5) 0.001(4) -0.006(3) 0.002(3) C40 0.030(3) 0.036(4) 0.014(5) 0.004(4) -0.005(3) 0.002(3) C41 0.027(3) 0.032(6) 0.028(4) 0.002(3) -0.006(3) 0.001(3) C42 0.021(4) 0.032(5) 0.026(4) -0.003(3) -0.009(3) -0.005(3) C43 0.025(6) 0.032(5) 0.026(3) 0.001(3) -0.006(3) 0.000(4) C44 0.029(5) 0.038(5) 0.026(4) 0.001(3) -0.005(4) 0.001(4) C45 0.029(6) 0.035(5) 0.029(3) 0.003(3) -0.001(3) 0.004(4) C46 0.029(6) 0.036(5) 0.037(5) 0.009(4) 0.005(4) 0.006(4) C47 0.026(6) 0.043(6) 0.034(4) 0.007(4) 0.002(4) 0.007(4) C48 0.022(4) 0.036(3) 0.025(3) -0.002(2) -0.007(3) -0.001(3) C49 0.031(4) 0.042(3) 0.028(3) -0.004(2) -0.002(3) -0.002(3) C50 0.041(8) 0.060(5) 0.031(4) 0.003(3) 0.003(4) 0.000(5) C51 0.053(9) 0.066(5) 0.031(5) -0.001(4) 0.007(5) 0.001(5) C52 0.055(9) 0.063(5) 0.034(5) -0.006(4) 0.008(5) -0.001(5) C53 0.030(7) 0.047(4) 0.032(4) -0.009(3) -0.001(4) -0.001(4) C54 0.027(4) 0.042(3) 0.026(3) -0.005(2) -0.006(3) -0.001(3) O1 0.085(11) 0.046(6) 0.32(2) -0.014(9) -0.060(13) 0.009(6) O2 0.073(8) 0.050(7) 0.188(15) 0.011(7) -0.017(8) 0.001(5) O3 0.103(10) 0.044(6) 0.227(17) 0.001(8) -0.048(11) 0.010(6) N10 0.077(9) 0.042(5) 0.202(17) 0.007(7) -0.025(10) 0.003(5) O5 0.077(7) 0.030(4) 0.058(6) -0.006(4) 0.002(5) 0.008(4) O6 0.137(12) 0.047(6) 0.062(5) -0.006(4) 0.025(6) 0.001(6) O7 0.153(13) 0.032(4) 0.059(5) -0.009(4) 0.014(7) -0.006(5) N9 0.076(8) 0.031(4) 0.048(5) -0.004(3) -0.004(5) 0.007(4) S1 0.081(4) 0.089(4) 0.072(3) -0.005(3) -0.016(3) -0.003(3) S2 0.215(11) 0.158(8) 0.102(5) 0.009(5) 0.026(6) 0.016(7) O4 0.070(9) 0.076(8) 0.062(7) 0.000(5) -0.032(5) -0.007(4) O9 0.227(17) 0.170(17) 0.109(12) 0.012(12) 0.089(14) 0.039(12) C58 0.067(14) 0.106(9) 0.093(10) -0.016(11) -0.018(9) -0.010(9) C57 0.109(15) 0.099(9) 0.062(11) 0.007(9) 0.000(10) -0.003(9) C56 0.20(2) 0.22(2) 0.049(12) 0.049(15) 0.034(15) 0.065(17) C55 0.221(19) 0.23(2) 0.27(4) -0.13(3) 0.02(2) -0.07(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag Ag 0.0963 3.3588 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0148 0.0070 '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' N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.2924 0.4247 '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 N5 Ag01 N7 168.9(4) . N2 Ag02 N3 168.0(5) . C8 N1 H1 125.3 . C8 N1 C14 109.4(12) . C14 N1 H1 125.3 . C8 N2 Ag02 127.9(9) . C9 N2 Ag02 120.7(9) . C9 N2 C8 108.6(12) . C1 N3 Ag02 130.6(11) . C1 N3 C7 109.7(14) . C7 N3 Ag02 119.4(11) . C1 N4 H4 126.1 . C2 N4 H4 126.1 . C2 N4 C1 107.7(13) . C48 N5 Ag01 130.3(8) . C48 N5 C49 107.0(11) . C49 N5 Ag01 121.8(8) . C48 N6 H6 126.2 . C48 N6 C54 107.7(10) . C54 N6 H6 126.2 . C28 N7 Ag01 127.6(9) . C28 N7 C30 108.5(11) . C30 N7 Ag01 120.9(8) . C28 N8 H8 124.7 . C28 N8 C29 110.5(10) . C29 N8 H8 124.7 . N3 C1 N4 108.0(14) . N3 C1 C35 127.4(13) . N4 C1 C35 124.6(13) . N4 C2 C3 131.1(15) . N4 C2 C7 109.8(14) . C7 C2 C3 119.1(15) . C2 C3 H3 120.5 . C4 C3 C2 119.0(16) . C4 C3 H3 120.5 . C3 C4 H4A 120.3 . C3 C4 C5 119.5(16) . C5 C4 H4A 120.3 . C4 C5 H5 119.6 . C6 C5 C4 120.8(16) . C6 C5 H5 119.6 . C5 C6 H6A 120.4 . C5 C6 C7 119.2(16) . C7 C6 H6A 120.4 . C2 C7 N3 104.4(15) . C2 C7 C6 122.1(16) . C6 C7 N3 133.5(16) . N1 C8 N2 109.1(12) . N1 C8 C15 124.2(12) . N2 C8 C15 126.7(12) . N2 C9 C14 105.8(12) . C10 C9 N2 133.5(14) . C10 C9 C14 120.7(13) . C9 C10 H10 119.6 . C9 C10 C11 120.7(15) . C11 C10 H10 119.6 . C10 C11 H11 120.3 . C10 C11 C12 119.5(14) . C12 C11 H11 120.3 . C11 C12 H12 118.6 . C13 C12 C11 122.8(14) . C13 C12 H12 118.6 . C12 C13 H13 121.9 . C12 C13 C14 116.2(15) . C14 C13 H13 121.9 . N1 C14 C9 107.0(11) . N1 C14 C13 133.4(14) . C13 C14 C9 119.6(13) . C8 C15 C16 119.1(11) . C20 C15 C8 122.1(12) . C20 C15 C16 118.8(12) . C15 C16 H16 119.9 . C17 C16 C15 120.3(11) . C17 C16 H16 119.9 . C16 C17 H17 120.1 . C16 C17 C18 119.8(12) . C18 C17 H17 120.1 . C17 C18 C21 118.9(11) . C19 C18 C17 118.1(12) . C19 C18 C21 122.9(10) . C18 C19 H19 118.6 . C20 C19 C18 122.8(11) . C20 C19 H19 118.6 . C15 C20 H20 119.9 . C19 C20 C15 120.2(12) . C19 C20 H20 119.9 . C21 C21 C18 120.9(14) 2_656 C21 C21 C22 125.6(15) 2_656 C22 C21 C18 113.2(9) . C23 C22 C21 121.9(10) . C27 C22 C21 119.9(11) . C27 C22 C23 118.2(11) . C22 C23 H23 119.9 . C24 C23 C22 120.1(11) . C24 C23 H23 119.9 . C23 C24 H24 120.4 . C23 C24 C25 119.1(11) . C25 C24 H24 120.4 . C24 C25 C28 119.6(11) . C26 C25 C24 119.8(11) . C26 C25 C28 120.6(11) . C25 C26 H26 120.3 . C25 C26 C27 119.4(11) . C27 C26 H26 120.3 . C22 C27 C26 122.9(12) . C22 C27 H27 118.6 . C26 C27 H27 118.6 . N7 C28 N8 109.2(11) . N7 C28 C25 128.8(11) . N8 C28 C25 122.0(11) . C30 C29 N8 103.4(10) . C34 C29 N8 131.9(12) . C34 C29 C30 124.6(12) . N7 C30 C29 108.3(10) . C31 C30 N7 132.2(12) . C31 C30 C29 119.6(12) . C30 C31 H31 120.8 . C30 C31 C32 118.5(13) . C32 C31 H31 120.8 . C31 C32 H32 119.1 . C31 C32 C33 121.8(13) . C33 C32 H32 119.1 . C32 C33 H33 119.8 . C32 C33 C34 120.3(12) . C34 C33 H33 119.8 . C29 C34 C33 115.1(13) . C29 C34 H34 122.4 . C33 C34 H34 122.4 . C36 C35 C1 120.0(12) . C40 C35 C1 120.7(12) . C40 C35 C36 119.2(12) . C35 C36 H36 119.2 . C37 C36 C35 121.6(12) . C37 C36 H36 119.2 . C36 C37 H37 119.0 . C36 C37 C38 121.9(13) . C38 C37 H37 119.0 . C37 C38 C39 116.2(12) . C37 C38 C41 119.4(11) . C39 C38 C41 124.2(11) . C38 C39 H39 118.4 . C40 C39 C38 123.3(11) . C40 C39 H39 118.4 . C35 C40 H40 121.2 . C39 C40 C35 117.6(12) . C39 C40 H40 121.2 . C41 C41 C38 120.0(14) 2_656 C41 C41 C42 125.2(15) 2_656 C42 C41 C38 114.6(9) . C44 C42 C41 120.1(11) . C44 C42 C47 119.0(11) . C47 C42 C41 120.7(11) . C44 C43 H43 119.9 . C45 C43 H43 119.9 . C45 C43 C44 120.2(11) . C42 C44 C43 120.2(11) . C42 C44 H44 119.9 . C43 C44 H44 119.9 . C43 C45 C48 119.6(11) . C46 C45 C43 119.3(11) . C46 C45 C48 120.9(11) . C45 C46 H46 119.5 . C45 C46 C47 120.9(12) . C47 C46 H46 119.5 . C42 C47 H47 120.0 . C46 C47 C42 119.9(12) . C46 C47 H47 120.0 . N5 C48 N6 111.2(11) . N5 C48 C45 127.1(11) . N6 C48 C45 121.6(11) . N5 C49 C50 129.9(12) . C54 C49 N5 109.1(11) . C54 C49 C50 120.8(12) . C49 C50 H50 123.1 . C51 C50 C49 113.8(13) . C51 C50 H50 123.1 . C50 C51 H51 118.4 . C52 C51 C50 123.3(13) . C52 C51 H51 118.4 . C51 C52 H52 118.1 . C51 C52 C53 123.9(14) . C53 C52 H52 118.1 . C52 C53 H53 124.4 . C54 C53 C52 111.2(13) . C54 C53 H53 124.4 . C49 C54 N6 104.9(11) . C49 C54 C53 126.7(12) . C53 C54 N6 128.4(12) . O1 N10 O2 119.8(18) . O3 N10 O1 121(2) . O3 N10 O2 119.3(19) . O6 N9 O5 119.4(12) . O6 N9 O7 122.2(14) . O7 N9 O5 118.3(14) . O4 S1 C58 103.0(9) . O4 S1 C57 103.6(9) . C58 S1 C57 97.4(10) . O9 S2 C56 111.6(12) . O9 S2 C55 100.0(18) . C55 S2 C56 82(2) . S1 C58 H58A 109.5 . S1 C58 H58B 109.5 . S1 C58 H58C 109.5 . H58A C58 H58B 109.5 . H58A C58 H58C 109.5 . H58B C58 H58C 109.5 . S1 C57 H57A 109.5 . S1 C57 H57B 109.5 . S1 C57 H57C 109.5 . H57A C57 H57B 109.5 . H57A C57 H57C 109.5 . H57B C57 H57C 109.5 . S2 C56 H56A 109.5 . S2 C56 H56B 109.5 . S2 C56 H56C 109.5 . H56A C56 H56B 109.5 . H56A C56 H56C 109.5 . H56B C56 H56C 109.5 . S2 C55 H55A 109.5 . S2 C55 H55B 109.5 . S2 C55 H55C 109.5 . H55A C55 H55B 109.5 . H55A C55 H55C 109.5 . H55B C55 H55C 109.5 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ag01 N5 2.158(10) . Ag01 N7 2.161(10) . Ag02 N2 2.110(12) . Ag02 N3 2.148(14) . N1 H1 0.8800 . N1 C8 1.344(17) . N1 C14 1.382(16) . N2 C8 1.390(17) . N2 C9 1.386(16) . N3 C1 1.316(18) . N3 C7 1.38(2) . N4 H4 0.8800 . N4 C1 1.356(17) . N4 C2 1.332(17) . N5 C48 1.286(15) . N5 C49 1.377(15) . N6 H6 0.8800 . N6 C48 1.305(15) . N6 C54 1.403(14) . N7 C28 1.300(15) . N7 C30 1.378(15) . N8 H8 0.8800 . N8 C28 1.321(15) . N8 C29 1.386(14) . C1 C35 1.461(19) . C2 C3 1.43(2) . C2 C7 1.36(2) . C3 H3 0.9500 . C3 C4 1.39(2) . C4 H4A 0.9500 . C4 C5 1.41(2) . C5 H5 0.9500 . C5 C6 1.37(2) . C6 H6A 0.9500 . C6 C7 1.38(2) . C8 C15 1.438(17) . C9 C10 1.341(18) . C9 C14 1.446(19) . C10 H10 0.9500 . C10 C11 1.363(19) . C11 H11 0.9500 . C11 C12 1.43(2) . C12 H12 0.9500 . C12 C13 1.36(2) . C13 H13 0.9500 . C13 C14 1.442(19) . C15 C16 1.446(18) . C15 C20 1.372(16) . C16 H16 0.9500 . C16 C17 1.379(16) . C17 H17 0.9500 . C17 C18 1.409(16) . C18 C19 1.400(17) . C18 C21 1.506(16) . C19 H19 0.9500 . C19 C20 1.359(16) . C20 H20 0.9500 . C21 C21 1.33(2) 2_656 C21 C22 1.473(16) . C22 C23 1.435(17) . C22 C27 1.355(16) . C23 H23 0.9500 . C23 C24 1.378(16) . C24 H24 0.9500 . C24 C25 1.436(15) . C25 C26 1.366(16) . C25 C28 1.469(16) . C26 H26 0.9500 . C26 C27 1.389(16) . C27 H27 0.9500 . C29 C30 1.382(17) . C29 C34 1.353(17) . C30 C31 1.365(16) . C31 H31 0.9500 . C31 C32 1.367(18) . C32 H32 0.9500 . C32 C33 1.384(19) . C33 H33 0.9500 . C33 C34 1.426(17) . C34 H34 0.9500 . C35 C36 1.403(19) . C35 C40 1.402(16) . C36 H36 0.9500 . C36 C37 1.321(17) . C37 H37 0.9500 . C37 C38 1.399(16) . C38 C39 1.407(16) . C38 C41 1.504(16) . C39 H39 0.9500 . C39 C40 1.374(16) . C40 H40 0.9500 . C41 C41 1.34(2) 2_656 C41 C42 1.476(16) . C42 C44 1.370(17) . C42 C47 1.399(16) . C43 H43 0.9500 . C43 C44 1.406(15) . C43 C45 1.373(15) . C44 H44 0.9500 . C45 C46 1.368(17) . C45 C48 1.501(16) . C46 H46 0.9500 . C46 C47 1.381(16) . C47 H47 0.9500 . C49 C50 1.443(17) . C49 C54 1.325(17) . C50 H50 0.9500 . C50 C51 1.379(19) . C51 H51 0.9500 . C51 C52 1.34(2) . C52 H52 0.9500 . C52 C53 1.431(18) . C53 H53 0.9500 . C53 C54 1.381(17) . O1 N10 1.20(2) . O2 N10 1.21(2) . O3 N10 1.18(2) . O5 N9 1.238(15) . O6 N9 1.203(15) . O7 N9 1.208(14) . S1 O4 1.398(14) . S1 C58 1.76(2) . S1 C57 1.853(19) . S2 O9 1.453(19) . S2 C56 1.84(3) . S2 C55 1.73(4) . C58 H58A 0.9800 . C58 H58B 0.9800 . C58 H58C 0.9800 . C57 H57A 0.9800 . C57 H57B 0.9800 . C57 H57C 0.9800 . C56 H56A 0.9800 . C56 H56B 0.9800 . C56 H56C 0.9800 . C55 H55A 0.9800 . C55 H55B 0.9800 . C55 H55C 0.9800 . 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_4 Ag01 N5 C48 N6 -169.2(8) . . Ag01 N5 C48 C45 14.0(18) . . Ag01 N5 C49 C50 -13.2(18) . . Ag01 N5 C49 C54 170.9(8) . . Ag01 N7 C28 N8 -161.3(8) . . Ag01 N7 C28 C25 19.1(18) . . Ag01 N7 C30 C29 163.7(8) . . Ag01 N7 C30 C31 -15.7(18) . . Ag02 N2 C8 N1 -162.3(8) . . Ag02 N2 C8 C15 17.1(18) . . Ag02 N2 C9 C10 -15.3(19) . . Ag02 N2 C9 C14 164.5(8) . . Ag02 N3 C1 N4 -170.3(10) . . Ag02 N3 C1 C35 7(2) . . Ag02 N3 C7 C2 168.5(11) . . Ag02 N3 C7 C6 -8(3) . . N1 C8 C15 C16 -155.0(12) . . N1 C8 C15 C20 21.8(19) . . N2 C8 C15 C16 25.7(18) . . N2 C8 C15 C20 -157.5(12) . . N2 C9 C10 C11 -176.1(14) . . N2 C9 C14 N1 -1.8(13) . . N2 C9 C14 C13 178.3(12) . . N3 C1 C35 C36 -152.3(15) . . N3 C1 C35 C40 31(2) . . N4 C1 C35 C36 24.7(19) . . N4 C1 C35 C40 -151.5(12) . . N4 C2 C3 C4 178.8(15) . . N4 C2 C7 N3 6.5(18) . . N4 C2 C7 C6 -176.4(14) . . N5 C49 C50 C51 -174.0(13) . . N5 C49 C54 N6 -1.0(14) . . N5 C49 C54 C53 -179.6(12) . . N7 C30 C31 C32 -177.5(12) . . N8 C29 C30 N7 -2.0(12) . . N8 C29 C30 C31 177.5(10) . . N8 C29 C34 C33 -178.6(12) . . C1 N3 C7 C2 -6.0(18) . . C1 N3 C7 C6 177.3(18) . . C1 N4 C2 C3 177.9(15) . . C1 N4 C2 C7 -4.6(17) . . C1 C35 C36 C37 -175.3(12) . . C1 C35 C40 C39 177.5(11) . . C2 N4 C1 N3 0.7(16) . . C2 N4 C1 C35 -176.8(12) . . C2 C3 C4 C5 0(2) . . C3 C2 C7 N3 -175.7(14) . . C3 C2 C7 C6 1(3) . . C3 C4 C5 C6 -5(3) . . C4 C5 C6 C7 8(2) . . C5 C6 C7 N3 170.0(17) . . C5 C6 C7 C2 -6(3) . . C7 N3 C1 N4 3.4(17) . . C7 N3 C1 C35 -179.1(13) . . C7 C2 C3 C4 2(2) . . C8 N1 C14 C9 1.0(13) . . C8 N1 C14 C13 -179.3(14) . . C8 N2 C9 C10 -177.8(14) . . C8 N2 C9 C14 2.1(13) . . C8 C15 C16 C17 176.2(11) . . C8 C15 C20 C19 -178.0(11) . . C9 N2 C8 N1 -1.5(14) . . C9 N2 C8 C15 177.9(11) . . C9 C10 C11 C12 -7(2) . . C10 C9 C14 N1 178.0(11) . . C10 C9 C14 C13 -1.8(19) . . C10 C11 C12 C13 9(2) . . C11 C12 C13 C14 -7(2) . . C12 C13 C14 N1 -176.8(13) . . C12 C13 C14 C9 3.0(19) . . C14 N1 C8 N2 0.3(14) . . C14 N1 C8 C15 -179.1(11) . . C14 C9 C10 C11 4(2) . . C15 C16 C17 C18 1.2(18) . . C16 C15 C20 C19 -1.2(18) . . C16 C17 C18 C19 0.1(16) . . C16 C17 C18 C21 -175.2(10) . . C17 C18 C19 C20 -2.1(17) . . C17 C18 C21 C21 -132.0(8) . 2_656 C17 C18 C21 C22 53.8(14) . . C18 C19 C20 C15 2.7(18) . . C18 C21 C22 C23 -133.3(12) . . C18 C21 C22 C27 46.5(16) . . C19 C18 C21 C21 53.0(12) . 2_656 C19 C18 C21 C22 -121.3(12) . . C20 C15 C16 C17 -0.6(18) . . C21 C18 C19 C20 173.0(10) . . C21 C21 C22 C23 52.8(14) 2_656 . C21 C21 C22 C27 -127.4(10) 2_656 . C21 C22 C23 C24 -177.5(11) . . C21 C22 C27 C26 178.3(12) . . C22 C23 C24 C25 1.5(18) . . C23 C22 C27 C26 -2(2) . . C23 C24 C25 C26 -6.8(18) . . C23 C24 C25 C28 173.6(11) . . C24 C25 C26 C27 7.6(19) . . C24 C25 C28 N7 30.6(19) . . C24 C25 C28 N8 -148.9(11) . . C25 C26 C27 C22 -3(2) . . C26 C25 C28 N7 -148.9(14) . . C26 C25 C28 N8 31.5(18) . . C27 C22 C23 C24 2.7(19) . . C28 N7 C30 C29 2.1(13) . . C28 N7 C30 C31 -177.4(13) . . C28 N8 C29 C30 1.4(13) . . C28 N8 C29 C34 -178.7(13) . . C28 C25 C26 C27 -172.8(12) . . C29 N8 C28 N7 -0.2(14) . . C29 N8 C28 C25 179.5(10) . . C29 C30 C31 C32 3.1(18) . . C30 N7 C28 N8 -1.2(13) . . C30 N7 C28 C25 179.2(12) . . C30 C29 C34 C33 1.2(18) . . C30 C31 C32 C33 -2.8(19) . . C31 C32 C33 C34 2(2) . . C32 C33 C34 C29 -0.8(18) . . C34 C29 C30 N7 178.1(11) . . C34 C29 C30 C31 -2.4(19) . . C35 C36 C37 C38 -4(2) . . C36 C35 C40 C39 1.3(17) . . C36 C37 C38 C39 4.9(18) . . C36 C37 C38 C41 -179.2(12) . . C37 C38 C39 C40 -2.6(17) . . C37 C38 C41 C41 -113.2(10) . 2_656 C37 C38 C41 C42 60.8(14) . . C38 C39 C40 C35 -0.3(16) . . C38 C41 C42 C44 -118.8(12) . . C38 C41 C42 C47 55.4(15) . . C39 C38 C41 C41 62.3(13) . 2_656 C39 C38 C41 C42 -123.6(12) . . C40 C35 C36 C37 1(2) . . C41 C38 C39 C40 -178.3(10) . . C41 C41 C42 C44 54.8(13) 2_656 . C41 C41 C42 C47 -130.9(9) 2_656 . C41 C42 C44 C43 177.0(10) . . C41 C42 C47 C46 -178.3(11) . . C43 C45 C46 C47 -8(2) . . C43 C45 C48 N5 -152.6(12) . . C43 C45 C48 N6 30.9(18) . . C44 C42 C47 C46 -4.0(18) . . C44 C43 C45 C46 6.6(18) . . C44 C43 C45 C48 -178.7(11) . . C45 C43 C44 C42 -4.0(18) . . C45 C46 C47 C42 7(2) . . C46 C45 C48 N5 22(2) . . C46 C45 C48 N6 -154.4(13) . . C47 C42 C44 C43 2.6(18) . . C48 N5 C49 C50 176.6(13) . . C48 N5 C49 C54 0.7(14) . . C48 N6 C54 C49 0.9(14) . . C48 N6 C54 C53 179.5(12) . . C48 C45 C46 C47 177.3(11) . . C49 N5 C48 N6 -0.1(14) . . C49 N5 C48 C45 -176.9(11) . . C49 C50 C51 C52 -5(2) . . C50 C49 C54 N6 -177.3(11) . . C50 C49 C54 C53 4(2) . . C50 C51 C52 C53 3(2) . . C51 C52 C53 C54 2(2) . . C52 C53 C54 N6 176.0(12) . . C52 C53 C54 C49 -5.8(19) . . C54 N6 C48 N5 -0.5(14) . . C54 N6 C48 C45 176.5(10) . . C54 C49 C50 C51 1.5(19) . . 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 -0.999 -0.850 -0.999 1762.9 575.1 '58 water'