#------------------------------------------------------------------------------ #$Date: 2018-11-09 01:20:52 +0200 (Fri, 09 Nov 2018) $ #$Revision: 211862 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/02/1550204.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_1550204 loop_ _publ_author_name 'Linares, F\'atima' 'Garcia-Fernandez, Emilio' 'L\'opez-Garz\'on, F Javier' 'Domingo-Garcia, Maria' 'Orte, Angel' 'Rodr\'iguez Di\'eguez, Antonio' 'Galindo Cuesta, Miguel Angel' _publ_section_title ; Multifunctional Behavior of Molecules Comprising Stacked Cytosine-AgI-Cytosine Base Pairs; Towards Conducting and Photoluminescence Silver-DNA Nanowires ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C8SC04036B _journal_year 2019 _chemical_formula_moiety 'C80 H112 Ag8 N48 O16, 7(Cl O4)' _chemical_formula_sum 'C80 H112 Ag8 Cl8 N48 O48' _chemical_formula_weight 3660.73 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens geom _audit_creation_date 2018-06-06 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2018-06-07 deposited with the CCDC. 2018-11-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 21.9528(19) _cell_length_b 22.8449(16) _cell_length_c 26.174(2) _cell_measurement_reflns_used 9252 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 23.28 _cell_measurement_theta_min 2.33 _cell_volume 13126.5(18) _computing_cell_refinement 'Bruker ApexII' _computing_data_collection 'Bruker ApexII' _computing_data_reduction 'Bruker ApexII' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.969 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.1453 _diffrn_reflns_av_unetI/netI 0.1436 _diffrn_reflns_Laue_measured_fraction_full 0.969 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 190510 _diffrn_reflns_point_group_measured_fraction_full 0.965 _diffrn_reflns_point_group_measured_fraction_max 0.965 _diffrn_reflns_theta_full 23.791 _diffrn_reflns_theta_max 23.791 _diffrn_reflns_theta_min 2.155 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.432 _exptl_absorpt_correction_T_max 0.7449 _exptl_absorpt_correction_T_min 0.5157 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1448 before and 0.0979 after correction. The Ratio of minimum to maximum transmission is 0.6923. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.852 _exptl_crystal_description Prismatic _exptl_crystal_F_000 7296 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _refine_diff_density_max 3.478 _refine_diff_density_min -2.905 _refine_diff_density_rms 0.242 _refine_ls_abs_structure_details ; Flack x determined using 6424 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.054(13) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1510 _refine_ls_number_reflns 19388 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.095 _refine_ls_R_factor_all 0.1115 _refine_ls_R_factor_gt 0.0767 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+185.9486P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1857 _refine_ls_wR_factor_ref 0.2051 _reflns_Friedel_coverage 0.841 _reflns_Friedel_fraction_full 0.961 _reflns_Friedel_fraction_max 0.961 _reflns_number_gt 16090 _reflns_number_total 19388 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8sc04036b2.cif _cod_data_source_block Compound3 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_original_cell_volume 13126.3(18) _cod_database_code 1550204 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C2A(H2A), C2B(H2B), C2C(H2C), C2D(H2D), C2E(H2E), C2F(H2F), C2G(H2G), C2H(H2H), C2I(H2I), C2J(H2J), C2K(H2K), C2L(H2L), C2M(H2M), C2N(H2N), C2O(H2O), C2P(H2P), C3A(H3A), C3B(H3B), C3C(H3C), C3D(H3D), C3E(H3E), C3F(H3F), C3G(H3G), C3H(H3H), C3I(H3I), C3J(H3J), C3K(H3K), C3L(H3L), C3M(H3M), C3N(H3N), C3O(H3O), C3P(H3P) 2.b X=CH2 refined with riding coordinates: N3A(H3AA,H3AB), N3B(H3BA,H3BB), N3C(H3CA,H3CB), N3D(H3DA,H3DB), N3E(H3EA, H3EB), N3F(H3FA,H3FB), N3G(H3GA,H3GB), N3H(H3HA,H3HB), N3I(H3IA,H3IB), N3J(H3JA,H3JB), N3K(H3KA,H3KB), N3L(H3LA,H3LB), N3M(H3MA,H3MB), N3N(H3NA,H3NB), N3O(H3OA,H3OB), N3P(H3PA,H3PB) 2.c Idealised Me refined as rotating group: C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB, H1DC), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,H1GC), C1H(H1HA, H1HB,H1HC), C1I(H1IA,H1IB,H1IC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC), C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC), C1N(H1NA,H1NB,H1NC), C1O(H1OA,H1OB, H1OC), C1P(H1PA,H1PB,H1PC) ; _shelx_res_file ; TITL mo_AGCL0_0m in P2(1)2(1)2(1) mo_agcl0_0m.res created by SHELXL-2017/1 at 21:26:29 on 06-Jun-2018 CELL 0.71069 21.9528 22.8449 26.1735 90 90 90 ZERR 4 0.0019 0.0016 0.0022 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H N O Ag Cl UNIT 320 448 192 192 32 32 L.S. 80 PLAN 20 ABIN fmap 2 acta MERG 2 REM REM REM WGHT 0.102000 185.948578 FVAR 0.06522 AG1 5 0.949760 0.501869 0.100207 11.00000 0.01628 0.01203 = 0.05090 -0.00253 -0.00312 0.00024 AG2 5 0.814563 0.500970 0.103481 11.00000 0.01711 0.02432 = 0.05161 0.01611 -0.00737 -0.00328 AG3 5 0.683257 0.489102 0.092892 11.00000 0.01263 0.04274 = 0.02280 -0.00146 -0.00093 0.00399 AG4 5 0.558600 0.530715 0.096843 11.00000 0.01526 0.01437 = 0.02916 -0.00612 0.00091 -0.00003 AG5 5 0.442144 0.494500 0.142416 11.00000 0.01667 0.01202 = 0.03187 0.00251 0.00003 0.00209 AG6 5 0.328068 0.463854 0.092430 11.00000 0.01652 0.01324 = 0.02821 0.00734 0.00140 -0.00018 AG7 5 0.208725 0.520454 0.096090 11.00000 0.01431 0.02100 = 0.02422 -0.00037 0.00062 0.00066 AG8 5 0.083249 0.497533 0.124910 11.00000 0.01405 0.01798 = 0.04474 -0.00922 0.00363 0.00042 C1A 1 1.036920 0.322175 0.212263 11.00000 0.03446 AFIX 137 H1AA 2 1.011367 0.323169 0.242015 11.00000 -1.50000 H1AB 2 1.069315 0.350066 0.216054 11.00000 -1.50000 H1AC 2 1.053796 0.283665 0.208368 11.00000 -1.50000 AFIX 0 C1B 1 0.851841 0.689399 0.188879 11.00000 0.04766 0.03011 = 0.04881 -0.01216 -0.00751 0.01357 AFIX 137 H1BA 2 0.811469 0.674804 0.182845 11.00000 -1.50000 H1BB 2 0.850596 0.731260 0.191918 11.00000 -1.50000 H1BC 2 0.867532 0.672813 0.219904 11.00000 -1.50000 AFIX 0 C1C 1 0.756380 0.274102 0.128247 11.00000 0.08004 0.02402 = 0.07859 0.00898 -0.03723 -0.03430 AFIX 137 H1CA 2 0.768156 0.238837 0.145578 11.00000 -1.50000 H1CB 2 0.769828 0.272444 0.093375 11.00000 -1.50000 H1CC 2 0.712848 0.277958 0.129157 11.00000 -1.50000 AFIX 0 C1D 1 0.899185 0.547352 -0.085169 11.00000 0.06834 0.05823 = 0.03786 0.00962 0.00234 0.00948 AFIX 137 H1DA 2 0.892749 0.569163 -0.116051 11.00000 -1.50000 H1DB 2 0.886638 0.507518 -0.090241 11.00000 -1.50000 H1DC 2 0.941622 0.548313 -0.076353 11.00000 -1.50000 AFIX 0 C1E 1 0.742051 0.596582 0.266826 11.00000 0.05235 0.07337 = 0.04192 -0.00553 0.00272 -0.01931 AFIX 137 H1EA 2 0.750922 0.591122 0.302424 11.00000 -1.50000 H1EB 2 0.715238 0.629452 0.262771 11.00000 -1.50000 H1EC 2 0.779228 0.603718 0.248546 11.00000 -1.50000 AFIX 0 C1F 1 0.634414 0.635306 -0.062998 11.00000 0.04563 0.03415 = 0.03750 0.00688 0.00282 0.01313 AFIX 137 H1FA 2 0.643772 0.645800 -0.097637 11.00000 -1.50000 H1FB 2 0.650365 0.664519 -0.040279 11.00000 -1.50000 H1FC 2 0.591039 0.632812 -0.058871 11.00000 -1.50000 AFIX 0 C1G 1 0.535074 0.563414 0.301117 11.00000 0.04262 AFIX 137 H1GA 2 0.544691 0.587319 0.330184 11.00000 -1.50000 H1GB 2 0.555035 0.526209 0.304353 11.00000 -1.50000 H1GC 2 0.491812 0.557606 0.299397 11.00000 -1.50000 AFIX 0 C1H 1 0.601049 0.319246 0.014050 11.00000 0.05567 0.02750 = 0.07296 -0.03310 0.00662 0.00532 AFIX 137 H1HA 2 0.592498 0.291836 -0.012810 11.00000 -1.50000 H1HB 2 0.584608 0.304840 0.045626 11.00000 -1.50000 H1HC 2 0.644319 0.324006 0.017353 11.00000 -1.50000 AFIX 0 C1I 1 0.459296 0.705573 0.050462 11.00000 0.03790 0.02226 = 0.03841 0.00660 0.01388 -0.00193 AFIX 137 H1IA 2 0.456086 0.747274 0.054106 11.00000 -1.50000 H1IB 2 0.433778 0.692813 0.022836 11.00000 -1.50000 H1IC 2 0.500823 0.695225 0.043351 11.00000 -1.50000 AFIX 0 C1J 1 0.433741 0.286337 0.044407 11.00000 0.03367 0.03957 = 0.03784 0.00629 -0.00614 -0.00471 AFIX 137 H1JA 2 0.441354 0.245007 0.046189 11.00000 -1.50000 H1JB 2 0.456726 0.302924 0.016765 11.00000 -1.50000 H1JC 2 0.391098 0.293005 0.038733 11.00000 -1.50000 AFIX 0 C1K 1 0.299761 0.679639 0.014488 11.00000 0.05276 0.02894 = 0.04328 0.00823 -0.00350 0.01104 AFIX 137 H1KA 2 0.300099 0.704201 -0.015271 11.00000 -1.50000 H1KB 2 0.325668 0.696274 0.040223 11.00000 -1.50000 H1KC 2 0.258943 0.676731 0.027402 11.00000 -1.50000 AFIX 0 C1L 1 0.340049 0.420988 0.294786 11.00000 0.04450 AFIX 137 H1LA 2 0.339692 0.391934 0.321284 11.00000 -1.50000 H1LB 2 0.310628 0.450800 0.302486 11.00000 -1.50000 H1LC 2 0.379845 0.438235 0.292648 11.00000 -1.50000 AFIX 0 C1M 1 0.245183 0.369871 -0.062393 11.00000 0.03317 AFIX 137 H1MA 2 0.222386 0.340184 -0.044834 11.00000 -1.50000 H1MB 2 0.287310 0.367256 -0.052824 11.00000 -1.50000 H1MC 2 0.241369 0.364290 -0.098605 11.00000 -1.50000 AFIX 0 C1N 1 0.159054 0.449616 0.290001 11.00000 0.05735 AFIX 137 H1NA 2 0.177216 0.449426 0.323365 11.00000 -1.50000 H1NB 2 0.168194 0.413490 0.272904 11.00000 -1.50000 H1NC 2 0.115707 0.453808 0.293178 11.00000 -1.50000 AFIX 0 C1O 1 0.024579 0.431273 -0.061465 11.00000 0.03342 0.07528 = 0.04963 0.00569 -0.00114 0.00514 AFIX 137 H1OA 2 0.044968 0.465326 -0.074483 11.00000 -1.50000 H1OB 2 -0.016509 0.441245 -0.052416 11.00000 -1.50000 H1OC 2 0.024167 0.401311 -0.087180 11.00000 -1.50000 AFIX 0 C1P 1 0.117629 0.728976 0.118172 11.00000 0.04362 AFIX 137 H1PA 2 0.110071 0.766088 0.134167 11.00000 -1.50000 H1PB 2 0.099592 0.728626 0.084760 11.00000 -1.50000 H1PC 2 0.160756 0.722871 0.115264 11.00000 -1.50000 AFIX 0 C2A 1 0.975589 0.295308 0.135676 11.00000 0.04120 AFIX 43 H2A 2 0.983365 0.256355 0.143680 11.00000 -1.20000 AFIX 0 C2B 1 0.916934 0.712052 0.113026 11.00000 0.02703 0.02418 = 0.05611 -0.00162 -0.00669 -0.00112 AFIX 43 H2B 2 0.908407 0.751721 0.116567 11.00000 -1.20000 AFIX 0 C2C 1 0.811821 0.319264 0.200000 11.00000 0.06640 0.04402 = 0.05694 0.01526 -0.04300 -0.03633 AFIX 43 H2C 2 0.813157 0.282529 0.215270 11.00000 -1.20000 AFIX 0 C2D 1 0.834040 0.625381 -0.045772 11.00000 0.02703 0.04525 = 0.04685 0.00431 -0.00690 0.02406 AFIX 43 H2D 2 0.837438 0.645502 -0.076529 11.00000 -1.20000 AFIX 0 C2E 1 0.697010 0.501338 0.276883 11.00000 0.05820 0.06592 = 0.06571 -0.01673 -0.00469 -0.01145 AFIX 43 H2E 2 0.701247 0.506619 0.311935 11.00000 -1.20000 AFIX 0 C2F 1 0.686946 0.543654 -0.088704 11.00000 0.04161 0.04251 = 0.03565 -0.00354 0.01223 0.01371 AFIX 43 H2F 2 0.686207 0.556527 -0.122407 11.00000 -1.20000 AFIX 0 C2G 1 0.573900 0.650469 0.252521 11.00000 0.02648 0.06194 = 0.04294 -0.01782 -0.01172 -0.00558 AFIX 43 H2G 2 0.573167 0.672181 0.282571 11.00000 -1.20000 AFIX 0 C2H 1 0.552867 0.389925 -0.044193 11.00000 0.02106 0.04117 = 0.06185 -0.02550 -0.00941 0.00411 AFIX 43 H2H 2 0.553797 0.361304 -0.069449 11.00000 -1.20000 AFIX 0 C2I 1 0.422263 0.709613 0.141316 11.00000 0.04306 0.01936 = 0.04742 0.00340 0.02230 -0.00533 AFIX 43 H2I 2 0.421898 0.750296 0.140078 11.00000 -1.20000 AFIX 0 C2J 1 0.467375 0.281623 0.134691 11.00000 0.06047 0.00843 = 0.04511 0.00797 -0.00493 0.00537 AFIX 43 H2J 2 0.467885 0.241023 0.132117 11.00000 -1.20000 AFIX 0 C2K 1 0.338033 0.604500 -0.047823 11.00000 0.01478 0.04031 = 0.03071 0.02081 0.00127 0.00731 AFIX 43 H2K 2 0.334857 0.631981 -0.073902 11.00000 -1.20000 AFIX 0 C2L 1 0.310539 0.334293 0.241329 11.00000 0.04297 0.02166 = 0.03831 0.01305 0.00927 0.01044 AFIX 43 H2L 2 0.309781 0.311510 0.270769 11.00000 -1.20000 AFIX 0 C2M 1 0.197353 0.464110 -0.086687 11.00000 0.01903 0.04358 = 0.02802 -0.00248 -0.00166 0.01185 AFIX 43 H2M 2 0.197297 0.452192 -0.120663 11.00000 -1.20000 AFIX 0 C2N 1 0.202130 0.551266 0.280301 11.00000 0.02815 0.08259 = 0.04040 -0.02185 0.00258 -0.03107 AFIX 43 H2N 2 0.198222 0.554948 0.315535 11.00000 -1.20000 AFIX 0 C2O 1 0.080850 0.356242 -0.011929 11.00000 0.03343 AFIX 43 H2O 2 0.078457 0.331307 -0.039944 11.00000 -1.20000 AFIX 0 C2P 1 0.054964 0.695600 0.190135 11.00000 0.04006 0.01007 = 0.04110 0.00452 0.01486 -0.00666 AFIX 43 H2P 2 0.049401 0.734611 0.199154 11.00000 -1.20000 AFIX 0 C3A 1 0.941250 0.306287 0.095108 11.00000 0.03420 0.00777 = 0.06783 -0.00689 0.02070 0.00019 AFIX 43 H3A 2 0.924886 0.276302 0.075379 11.00000 -1.20000 AFIX 0 C3B 1 0.953389 0.694561 0.076212 11.00000 0.02563 0.02949 = 0.04597 0.01204 -0.00275 0.00306 AFIX 43 H3B 2 0.969767 0.722081 0.053922 11.00000 -1.20000 AFIX 0 C3C 1 0.838153 0.368235 0.225171 11.00000 0.06750 0.02671 = 0.02938 0.01811 0.01167 0.01131 AFIX 43 H3C 2 0.854332 0.365224 0.257905 11.00000 -1.20000 AFIX 0 C3D 1 0.801631 0.649840 -0.008919 11.00000 0.02559 0.02482 = 0.04821 0.01813 -0.01312 -0.00256 AFIX 43 H3D 2 0.784771 0.687048 -0.011723 11.00000 -1.20000 AFIX 0 C3E 1 0.675204 0.451059 0.262310 11.00000 0.06322 0.05214 = 0.04262 0.00531 0.00105 -0.00140 AFIX 43 H3E 2 0.665979 0.421522 0.285506 11.00000 -1.20000 AFIX 0 C3F 1 0.711828 0.492630 -0.078340 11.00000 0.04546 0.03511 = 0.02203 0.00004 0.01847 0.00714 AFIX 43 H3F 2 0.727669 0.469068 -0.104089 11.00000 -1.20000 AFIX 0 C3G 1 0.592107 0.676183 0.209406 11.00000 0.05235 0.02639 = 0.02559 -0.01713 -0.00506 -0.00500 AFIX 43 H3G 2 0.605634 0.714762 0.209386 11.00000 -1.20000 AFIX 0 C3H 1 0.531171 0.443831 -0.055801 11.00000 0.02463 0.03228 = 0.02286 -0.01105 0.00529 -0.00360 AFIX 43 H3H 2 0.517963 0.452254 -0.088752 11.00000 -1.20000 AFIX 0 C3I 1 0.406117 0.681002 0.184553 11.00000 0.03282 AFIX 43 H3I 2 0.394879 0.701507 0.213766 11.00000 -1.20000 AFIX 0 C3J 1 0.481608 0.307389 0.179808 11.00000 0.03541 0.02270 = 0.05876 0.02779 -0.01517 -0.00013 AFIX 43 H3J 2 0.493157 0.285579 0.208204 11.00000 -1.20000 AFIX 0 C3K 1 0.358112 0.550083 -0.059370 11.00000 0.00966 0.02188 = 0.02304 0.01797 0.00959 0.00875 AFIX 43 H3K 2 0.371264 0.540692 -0.092137 11.00000 -1.20000 AFIX 0 C3L 1 0.298109 0.309836 0.195806 11.00000 0.02930 AFIX 43 H3L 2 0.289133 0.270169 0.193138 11.00000 -1.20000 AFIX 0 C3M 1 0.174652 0.515679 -0.073624 11.00000 0.04171 0.05881 = 0.00671 0.00888 0.00270 0.00435 AFIX 43 H3M 2 0.158576 0.540230 -0.098554 11.00000 -1.20000 AFIX 0 C3N 1 0.224631 0.596059 0.254013 11.00000 0.03999 AFIX 43 H3N 2 0.235600 0.630718 0.270224 11.00000 -1.20000 AFIX 0 C3O 1 0.107289 0.337039 0.028876 11.00000 0.04174 0.00846 = 0.08728 -0.01609 0.01721 -0.00260 AFIX 43 H3O 2 0.122207 0.298972 0.030281 11.00000 -1.20000 AFIX 0 C3P 1 0.027315 0.653373 0.217860 11.00000 0.02667 0.01961 = 0.04247 -0.01307 -0.00248 -0.00016 AFIX 43 H3P 2 0.002773 0.661755 0.245883 11.00000 -1.20000 AFIX 0 C4A 1 0.930774 0.365718 0.083363 11.00000 0.03039 C4B 1 0.968405 0.633989 0.069723 11.00000 0.02753 0.01935 = 0.04952 0.00650 -0.00674 -0.00854 C4C 1 0.838560 0.421353 0.198245 11.00000 0.03066 0.02498 = 0.02854 0.00789 -0.01243 -0.00264 C4D 1 0.794555 0.613314 0.036704 11.00000 0.02496 C4E 1 0.665919 0.443605 0.206534 11.00000 0.05435 C4F 1 0.713626 0.474537 -0.025374 11.00000 0.02738 C4G 1 0.590231 0.642168 0.162299 11.00000 0.00907 0.03307 = 0.04635 -0.01340 0.00543 0.00214 C4H 1 0.528806 0.487701 -0.016757 11.00000 0.02749 C4I 1 0.406779 0.621177 0.184112 11.00000 0.02321 C4J 1 0.478147 0.366155 0.181340 11.00000 0.02705 0.01765 = 0.03678 -0.00537 -0.01097 -0.00723 C4K 1 0.358342 0.507526 -0.019236 11.00000 0.02712 C4L 1 0.299085 0.346515 0.151687 11.00000 0.02125 C4M 1 0.174769 0.533636 -0.021665 11.00000 0.02076 C4N 1 0.231585 0.589172 0.198978 11.00000 0.03743 0.03123 = 0.04706 0.00176 0.00417 -0.02159 C4O 1 0.113161 0.374877 0.071367 11.00000 0.02680 C4P 1 0.038490 0.595262 0.201064 11.00000 0.03958 0.01572 = 0.03452 -0.00127 -0.00955 0.00531 C5A 1 0.988596 0.394642 0.157138 11.00000 0.02790 C5B 1 0.901436 0.614969 0.141675 11.00000 0.02945 C5C 1 0.783917 0.378872 0.128344 11.00000 0.02291 0.03339 = 0.02719 0.01269 0.00666 -0.00739 C5D 1 0.856970 0.538586 0.003167 11.00000 0.01906 0.04034 = 0.04972 -0.00814 -0.00951 -0.01342 C5E 1 0.707877 0.539790 0.193905 11.00000 0.03226 C5F 1 0.661570 0.558388 -0.000185 11.00000 0.01431 C5G 1 0.552119 0.559702 0.208823 11.00000 0.00966 0.01769 = 0.04755 0.00016 -0.00594 -0.00429 C5H 1 0.572203 0.419562 0.041933 11.00000 0.02312 C5I 1 0.442980 0.615180 0.102757 11.00000 0.00517 0.01267 = 0.04405 0.01045 0.00738 0.00352 C5J 1 0.445666 0.374349 0.097964 11.00000 0.02978 C5K 1 0.321532 0.578599 0.041100 11.00000 0.01968 C5L 1 0.327235 0.427552 0.200352 11.00000 0.02956 C5M 1 0.222180 0.446294 0.003455 11.00000 0.01099 0.02240 = 0.03427 0.00559 -0.00654 -0.00938 C5N 1 0.191831 0.492280 0.205237 11.00000 0.03406 C5O 1 0.058676 0.448173 0.024141 11.00000 0.02810 C5P 1 0.098950 0.625441 0.133815 11.00000 0.00838 0.06214 = 0.04641 0.03087 0.00374 0.01173 N1A 3 0.956794 0.409253 0.113112 11.00000 0.01876 0.01309 = 0.04697 0.00733 0.00475 0.00189 N1B 3 0.939431 0.596630 0.102577 11.00000 0.01076 0.01300 = 0.07032 -0.00527 -0.00852 0.00025 N1C 3 0.810898 0.425768 0.152338 11.00000 0.01557 0.01537 = 0.03541 0.00476 0.00208 -0.00266 N1D 3 0.819588 0.562188 0.042190 11.00000 0.02116 N1E 3 0.683246 0.486041 0.174959 11.00000 0.01820 0.03033 = 0.05057 -0.00956 0.00839 -0.00374 N1F 3 0.687018 0.508158 0.011905 11.00000 0.01834 N1G 3 0.571611 0.587647 0.162675 11.00000 0.01550 0.01275 = 0.04703 -0.00027 0.00885 0.00584 N1H 3 0.550076 0.473175 0.033118 11.00000 0.02622 N1I 3 0.425065 0.588264 0.146514 11.00000 0.00724 0.01580 = 0.04846 0.00546 -0.00267 -0.00241 N1J 3 0.459024 0.400074 0.142244 11.00000 0.02940 0.02119 = 0.01818 0.00385 -0.00062 0.00784 N1K 3 0.339501 0.524390 0.029248 11.00000 0.02172 N1L 3 0.315110 0.402208 0.154530 11.00000 0.00976 0.02393 = 0.03744 -0.01102 -0.00321 0.00679 N1M 3 0.198206 0.497212 0.015796 11.00000 0.01690 0.01783 = 0.03261 -0.00277 0.00126 -0.00474 N1N 3 0.213793 0.537640 0.178126 11.00000 0.02015 N1O 3 0.086177 0.429018 0.067204 11.00000 0.02834 0.01973 = 0.06467 -0.00090 0.00811 -0.00726 N1P 3 0.073382 0.580926 0.161434 11.00000 0.02072 0.01783 = 0.03929 -0.00586 -0.00305 -0.00381 N2A 3 1.000196 0.337075 0.166359 11.00000 0.02315 0.02055 = 0.03229 0.00618 -0.00170 -0.00236 N2B 3 0.891475 0.673073 0.146031 11.00000 0.02063 0.01264 = 0.06691 0.00328 -0.00134 0.00554 N2C 3 0.785035 0.325850 0.154272 11.00000 0.03787 0.03323 = 0.05880 0.02243 -0.00137 -0.00846 N2D 3 0.861801 0.574548 -0.041909 11.00000 0.04541 0.04922 = 0.03866 0.00255 -0.00490 0.00248 N2E 3 0.714025 0.546250 0.247504 11.00000 0.05956 0.05723 = 0.01815 0.00608 0.00911 0.00426 N2F 3 0.661843 0.578811 -0.051170 11.00000 0.03049 0.02303 = 0.02503 0.00809 0.00680 0.00127 N2G 3 0.556246 0.592978 0.253796 11.00000 0.02046 0.02126 = 0.03187 -0.00191 0.00669 -0.00319 N2H 3 0.572487 0.377154 0.001520 11.00000 0.03652 0.00623 = 0.05807 -0.01081 -0.01062 0.00305 N2I 3 0.439508 0.676831 0.098530 11.00000 0.01889 0.03923 = 0.02758 -0.00657 0.00990 0.00078 N2J 3 0.452381 0.314310 0.093203 11.00000 0.03722 0.01324 = 0.03169 -0.00201 -0.01092 -0.00306 N2K 3 0.322203 0.620674 0.000797 11.00000 0.04517 0.01397 = 0.04674 0.01166 0.00573 0.00260 N2L 3 0.324345 0.392757 0.244521 11.00000 0.03410 0.02934 = 0.02434 0.00519 -0.00551 -0.00393 N2M 3 0.221511 0.427662 -0.048535 11.00000 0.02261 0.03058 = 0.02540 0.00161 0.00592 0.00393 N2N 3 0.185024 0.501611 0.258525 11.00000 0.04230 0.06037 = 0.03762 0.00563 -0.00047 -0.01851 N2O 3 0.056645 0.409913 -0.016379 11.00000 0.04363 0.05724 = 0.02965 -0.01204 -0.00420 -0.01208 N2P 3 0.090914 0.682264 0.149141 11.00000 0.02572 0.01386 = 0.03667 0.00952 0.01120 -0.00018 N3A 3 0.901477 0.381419 0.041970 11.00000 0.03787 0.03170 = 0.04683 -0.00356 -0.01231 -0.01257 AFIX 93 H3AA 2 0.898823 0.417837 0.033951 11.00000 -1.20000 H3AB 2 0.884898 0.355309 0.022816 11.00000 -1.20000 AFIX 0 N3B 3 1.004118 0.616731 0.034020 11.00000 0.02171 0.02615 = 0.06208 0.01521 -0.00238 0.00766 AFIX 93 H3BA 2 1.010890 0.579971 0.029785 11.00000 -1.20000 H3BB 2 1.021305 0.641912 0.014304 11.00000 -1.20000 AFIX 0 N3C 3 0.864274 0.467378 0.218942 11.00000 0.04720 0.01833 = 0.04006 0.01154 0.00149 -0.00933 AFIX 93 H3CA 2 0.863544 0.500462 0.203278 11.00000 -1.20000 H3CB 2 0.881877 0.464494 0.248187 11.00000 -1.20000 AFIX 0 N3D 3 0.763302 0.634481 0.075393 11.00000 0.03276 0.00991 = 0.07696 0.01268 -0.02357 -0.00674 AFIX 93 H3DA 2 0.759984 0.614576 0.103143 11.00000 -1.20000 H3DB 2 0.746184 0.668225 0.072940 11.00000 -1.20000 AFIX 0 N3E 3 0.644698 0.398918 0.185218 11.00000 0.03709 0.05304 = 0.03773 0.00362 0.00183 -0.00795 AFIX 93 H3EA 2 0.642234 0.397409 0.152452 11.00000 -1.20000 H3EB 2 0.632599 0.369761 0.203356 11.00000 -1.20000 AFIX 0 N3F 3 0.737312 0.424412 -0.013694 11.00000 0.04176 0.03982 = 0.03328 0.00704 0.00630 0.00278 AFIX 93 H3FA 2 0.736359 0.412228 0.017385 11.00000 -1.20000 H3FB 2 0.754004 0.403289 -0.037012 11.00000 -1.20000 AFIX 0 N3G 3 0.606205 0.666486 0.118698 11.00000 0.04707 0.02627 = 0.04164 -0.01149 0.00999 -0.01626 AFIX 93 H3GA 2 0.604367 0.646624 0.090828 11.00000 -1.20000 H3GB 2 0.618475 0.702230 0.118092 11.00000 -1.20000 AFIX 0 N3H 3 0.509313 0.539850 -0.024251 11.00000 0.00731 0.02697 = 0.03385 -0.00052 -0.00153 -0.00220 AFIX 93 H3HA 2 0.496713 0.550119 -0.054043 11.00000 -1.20000 H3HB 2 0.508827 0.564591 0.000510 11.00000 -1.20000 AFIX 0 N3I 3 0.390178 0.589201 0.228101 11.00000 0.02866 0.02087 = 0.02741 -0.01029 -0.00181 -0.00245 AFIX 93 H3IA 2 0.392727 0.551635 0.228114 11.00000 -1.20000 H3IB 2 0.377514 0.607282 0.254892 11.00000 -1.20000 AFIX 0 N3J 3 0.490433 0.395113 0.226417 11.00000 0.02998 0.02925 = 0.05579 0.00835 -0.00972 0.00231 AFIX 93 H3JA 2 0.500226 0.375605 0.253292 11.00000 -1.20000 H3JB 2 0.488300 0.432675 0.227649 11.00000 -1.20000 AFIX 0 N3K 3 0.376959 0.455329 -0.027868 11.00000 0.02460 0.02627 = 0.03315 0.01102 0.00959 -0.00050 AFIX 93 H3KA 2 0.377925 0.430136 -0.003466 11.00000 -1.20000 H3KB 2 0.388495 0.445469 -0.058067 11.00000 -1.20000 AFIX 0 N3L 3 0.288399 0.323853 0.105160 11.00000 0.03072 0.02472 = 0.03539 -0.00404 -0.00489 -0.00556 AFIX 93 H3LA 2 0.292058 0.345452 0.078425 11.00000 -1.20000 H3LB 2 0.277902 0.287752 0.102122 11.00000 -1.20000 AFIX 0 N3M 3 0.153404 0.586723 -0.007614 11.00000 0.02850 0.03740 = 0.02652 0.01110 0.00500 0.02443 AFIX 93 H3MA 2 0.154566 0.597165 0.023939 11.00000 -1.20000 H3MB 2 0.138643 0.610066 -0.030225 11.00000 -1.20000 AFIX 0 N3N 3 0.251241 0.632051 0.173579 11.00000 0.03711 0.03361 = 0.02969 -0.01233 0.01136 -0.00881 AFIX 93 H3NA 2 0.254015 0.629657 0.140870 11.00000 -1.20000 H3NB 2 0.261882 0.663712 0.188952 11.00000 -1.20000 AFIX 0 N3O 3 0.140158 0.359446 0.115250 11.00000 0.04515 0.01993 = 0.03334 0.00403 0.00085 0.00694 AFIX 93 H3OA 2 0.140561 0.383340 0.140638 11.00000 -1.20000 H3OB 2 0.157087 0.325647 0.118031 11.00000 -1.20000 AFIX 0 N3P 3 0.011014 0.549995 0.227229 11.00000 0.05157 0.02028 = 0.03529 -0.00471 0.01928 -0.01170 AFIX 93 H3PA 2 0.016809 0.514405 0.217688 11.00000 -1.20000 H3PB 2 -0.011912 0.557359 0.253086 11.00000 -1.20000 AFIX 0 O1 4 0.966864 0.154886 0.153464 11.00000 0.03908 0.04258 = 0.08575 0.00051 -0.00860 -0.01125 O1A 4 1.011138 0.432835 0.182916 11.00000 0.03349 0.01893 = 0.03246 -0.00510 -0.00706 -0.00472 O1B 4 0.875472 0.578726 0.168965 11.00000 0.03526 0.02206 = 0.04545 0.01075 0.01707 0.00971 O1C 4 0.756611 0.383369 0.088254 11.00000 0.03110 0.03124 = 0.04208 0.00662 -0.00150 -0.01227 O1D 4 0.885592 0.494399 0.005617 11.00000 0.04958 0.03618 = 0.05074 0.01116 -0.00050 0.02626 O1E 4 0.727185 0.579155 0.166613 11.00000 0.03898 0.05161 = 0.03032 0.00621 -0.00303 0.00634 O1F 4 0.636272 0.591127 0.033267 11.00000 0.03906 0.02660 = 0.03435 0.00531 0.00446 -0.00443 O1G 4 0.535297 0.509394 0.209936 11.00000 0.04458 0.01541 = 0.02921 -0.01030 0.00395 -0.00874 O1H 4 0.592850 0.405318 0.083662 11.00000 0.02866 0.01954 = 0.04697 0.00525 0.00346 0.00474 O1I 4 0.461080 0.588220 0.062823 11.00000 0.03309 0.03460 = 0.03304 -0.00314 0.00016 0.00953 O1J 4 0.426467 0.401923 0.060964 11.00000 0.03616 0.02651 = 0.03211 0.01175 0.00546 0.01629 O1K 4 0.302364 0.592432 0.080702 11.00000 0.02572 0.02812 = 0.03587 -0.00401 0.00222 0.00165 O1L 4 0.342327 0.480206 0.205241 11.00000 0.05668 0.00692 = 0.04626 0.01099 -0.01039 -0.00631 O1M 4 0.243243 0.411348 0.034493 11.00000 0.02957 0.01019 = 0.03379 -0.00500 -0.01014 -0.00141 O1N 4 0.174378 0.446593 0.186861 11.00000 0.05115 0.02466 = 0.03916 -0.00549 -0.00508 -0.00752 O1O 4 0.034740 0.496607 0.022012 11.00000 0.05857 0.03119 = 0.01796 -0.00087 0.00446 0.02530 O1P 4 0.132940 0.616291 0.097931 11.00000 0.02358 0.02352 = 0.03429 0.00084 -0.00173 -0.00150 O2 4 0.897195 0.079911 0.133519 11.00000 0.06969 0.01373 = 0.04800 -0.00290 0.01471 -0.00982 O3 4 0.860427 0.170928 0.162468 11.00000 0.04522 0.03612 = 0.06821 -0.00614 0.01918 -0.00815 O4 4 0.905024 0.163488 0.080771 11.00000 0.09749 0.02377 = 0.03264 0.00976 -0.01262 -0.02495 O5 4 0.631942 0.119655 0.154870 11.00000 0.15735 O6 4 0.651905 0.198641 0.196750 11.00000 0.12561 O7 4 0.612885 0.217701 0.113719 11.00000 0.09111 0.05148 = 0.02453 0.01371 -0.01810 -0.00819 O8 4 0.551026 0.177696 0.177815 11.00000 0.02472 0.03184 = 0.05636 -0.00012 -0.00585 0.00201 O9 4 0.416222 0.148975 0.094031 11.00000 0.05221 0.04235 = 0.03718 0.00490 -0.00855 -0.00355 O10 4 0.327386 0.097371 0.110087 11.00000 0.05276 0.03407 = 0.06208 -0.01391 0.00496 -0.01734 O11 4 0.327607 0.171373 0.048353 11.00000 0.05401 0.05627 = 0.05002 0.00624 -0.01641 0.00089 O12 4 0.336670 0.195944 0.134892 11.00000 0.10079 0.03250 = 0.05085 -0.01906 0.00683 0.00402 O13 4 0.167745 0.139974 0.131788 11.00000 0.08883 0.02317 = 0.18505 -0.01107 -0.05437 -0.00811 O14 4 0.187324 0.229817 0.100028 11.00000 0.05721 0.05949 = 0.11604 0.04093 0.04287 0.01644 O15 4 0.180174 0.222375 0.185841 11.00000 0.14084 0.20611 = 0.06324 -0.05841 -0.02482 -0.07295 O16 4 0.093460 0.212683 0.130986 11.00000 0.04465 0.05072 = 0.07029 -0.01622 -0.00161 -0.00384 O17 4 1.025692 0.841444 0.164340 11.00000 0.04317 0.05280 = 0.03965 0.00815 0.00753 0.03151 O18 4 0.979427 0.926639 0.133393 11.00000 0.04873 0.02213 = 0.03071 -0.00449 -0.00730 -0.00527 O19 4 0.976720 0.839989 0.083272 11.00000 0.04934 0.02972 = 0.02041 -0.00686 0.00010 -0.00508 O20 4 0.918480 0.848087 0.160416 11.00000 0.05016 0.03725 = 0.06646 -0.02211 0.01992 0.00459 O21 4 0.712100 0.844340 0.097008 11.00000 0.05731 0.02079 = 0.05494 -0.00400 -0.00219 0.01382 O22 4 0.695393 0.763584 0.151891 11.00000 0.06654 0.04840 = 0.03273 -0.00517 0.01352 -0.02000 O23 4 0.788032 0.773506 0.105196 11.00000 0.02121 0.02889 = 0.04666 0.01204 0.00921 0.00010 O24 4 0.696195 0.749514 0.062367 11.00000 0.04088 0.03879 = 0.03367 -0.00667 -0.01349 -0.00977 O25 4 0.329768 0.825704 0.165866 11.00000 0.04770 0.09223 = 0.03402 -0.00425 -0.00091 -0.01655 O26 4 0.225402 0.837734 0.161563 11.00000 0.06011 0.04783 = 0.05099 -0.00105 -0.00138 0.02461 O27 4 0.263422 0.756346 0.205431 11.00000 0.09166 0.03827 = 0.02839 0.00366 0.00886 -0.00396 O28 4 0.272982 0.761207 0.115138 11.00000 0.07746 0.03991 = 0.02146 -0.02087 -0.00032 -0.00408 CL1 6 0.906892 0.142817 0.133711 11.00000 0.03215 0.01964 = 0.04041 0.00209 -0.00218 -0.00242 CL2 6 0.610093 0.186792 0.162881 11.00000 0.04362 0.10120 = 0.02507 0.01278 -0.00422 0.01693 CL3 6 0.352953 0.152340 0.098277 11.00000 0.03618 0.02836 = 0.04133 -0.00618 -0.00574 0.00375 CL4 6 0.156330 0.200259 0.137735 11.00000 0.04592 0.02349 = 0.05478 0.00058 -0.00907 -0.01000 CL5 6 0.974632 0.862906 0.135569 11.00000 0.03421 0.02196 = 0.03116 -0.00019 -0.00212 0.00232 CL6 6 0.723045 0.784264 0.103916 11.00000 0.03449 0.02024 = 0.03756 0.00312 0.00387 -0.00074 CL7 6 0.272576 0.796035 0.162640 11.00000 0.03957 0.02006 = 0.03707 -0.00374 0.00197 0.00082 HKLF 4 REM mo_AGCL0_0m in P2(1)2(1)2(1) REM R1 = 0.0767 for 16090 Fo > 4sig(Fo) and 0.1115 for all 19388 data REM 1510 parameters refined using 0 restraints END WGHT 0.1013 188.0360 REM Highest difference peak 3.478, deepest hole -2.905, 1-sigma level 0.242 Q1 1 0.9003 0.4939 0.0971 11.00000 0.05 3.48 Q2 1 0.0278 0.5013 0.1237 11.00000 0.05 3.00 Q3 1 0.7798 0.5291 0.0959 11.00000 0.05 2.80 Q4 1 0.1727 0.4960 0.1023 11.00000 0.05 2.69 Q5 1 0.4252 0.5206 0.0911 11.00000 0.05 2.28 Q6 1 0.2996 0.4956 0.1021 11.00000 0.05 2.12 Q7 1 0.5494 0.4619 0.0957 11.00000 0.05 2.10 Q8 1 0.6187 0.2507 0.1960 11.00000 0.05 1.66 Q9 1 0.7111 0.5183 0.0942 11.00000 0.05 1.63 Q10 1 0.4690 0.5160 0.1404 11.00000 0.05 1.61 Q11 1 0.3950 0.5019 0.1378 11.00000 0.05 1.53 Q12 1 0.6547 0.5108 0.0940 11.00000 0.05 1.39 Q13 1 0.2752 0.4654 0.0938 11.00000 0.05 1.34 Q14 1 0.6069 0.5039 0.0974 11.00000 0.05 1.34 Q15 1 0.7898 0.4737 0.1006 11.00000 0.05 1.33 Q16 1 0.6637 0.1567 0.1713 11.00000 0.05 1.28 Q17 1 0.6380 0.4771 0.0929 11.00000 0.05 1.27 Q18 1 0.2347 0.4956 0.0951 11.00000 0.05 1.24 Q19 1 0.3594 0.4347 0.0894 11.00000 0.05 1.21 Q20 1 0.1238 0.4817 0.1324 11.00000 0.05 1.19 ; _shelx_res_checksum 4225 _shelx_fab_file ; -24 -6 -3 -5.4690 -40.7005 -24 -6 -2 -2.5151 -3.7875 -24 -6 -1 8.9253 -14.4836 -24 -5 -5 -10.3853 11.9174 -24 -5 -4 -2.7487 5.1472 -24 -5 -3 -16.1982 -5.6849 -24 -5 -2 -13.6244 -2.8906 -24 -5 -1 15.9508 9.4766 -24 -4 -6 9.0057 -3.8458 -24 -4 -5 -8.5480 27.1160 -24 -4 -4 -8.9769 31.2853 -24 -4 -3 1.0310 15.7799 -24 -4 -2 -4.9640 -3.1804 -24 -4 -1 4.5499 17.8396 -24 -3 -7 4.9866 -3.0622 -24 -3 -6 3.7248 11.7705 -24 -3 -5 10.6338 -10.6772 -24 -3 -4 -1.4681 3.6034 -24 -3 -3 11.9776 -7.3532 -24 -3 -2 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29.7588 -0.3588 20 9 1 -2.4382 6.3589 20 9 2 7.3761 1.4501 20 9 3 17.5029 -0.2313 20 9 4 -4.8748 2.8525 20 9 5 3.7903 -6.5075 20 9 6 1.7453 1.0481 20 9 7 1.1677 11.1149 20 9 8 16.6615 -13.8220 20 9 9 -7.5413 -14.2180 20 9 10 0.6544 5.8543 20 9 11 7.9982 -1.4739 20 9 12 1.5929 -7.0391 20 9 13 -12.3979 18.6208 20 10 0 0.2091 0.0032 20 10 1 8.2115 -13.7189 20 10 2 -3.0562 9.3914 20 10 3 -9.3968 0.8564 20 10 4 -1.7093 -6.8298 20 10 5 8.1875 25.5673 20 10 6 -7.0283 2.1865 20 10 7 -14.6889 0.7210 20 10 8 3.3662 3.4591 20 10 9 -7.0479 -6.4654 20 10 10 -4.5024 12.1004 20 10 11 10.9879 16.9660 20 10 12 8.1748 -6.7026 20 11 0 -14.6111 -0.5100 20 11 1 3.9193 -6.3167 20 11 2 -15.6311 -1.1168 20 11 3 13.7600 3.2765 20 11 4 5.6471 1.5678 20 11 5 -6.6903 0.1237 20 11 6 6.6886 -0.4370 20 11 7 -19.4903 3.0981 20 11 8 -11.1366 7.2510 20 11 9 13.7438 -7.3612 20 11 10 -1.6699 -6.6835 20 11 11 1.0695 10.9966 20 12 0 5.0274 -0.2027 20 12 1 10.2042 1.5672 20 12 2 6.8265 -20.1567 20 12 3 2.9801 0.5815 20 12 4 12.3311 -11.3869 20 12 5 -3.8185 4.2171 20 12 6 0.9709 12.2563 20 12 7 4.6924 -15.0766 20 12 8 -2.9284 -0.8920 20 12 9 10.8331 -4.8245 20 12 10 -3.3157 -16.6233 20 13 0 -13.0438 -0.5433 20 13 1 -6.9828 -4.9970 20 13 2 6.0706 -8.4855 20 13 3 -4.4721 8.4660 20 13 4 15.7837 6.6180 20 13 5 -3.5477 -0.7646 20 13 6 3.8915 14.0465 20 13 7 7.5069 -6.6357 20 13 8 -15.6479 -9.8838 20 14 0 -18.3648 0.1124 20 14 1 -2.6375 5.5836 20 14 2 -6.9044 -3.3604 20 14 3 4.9175 -3.4516 20 14 4 9.1341 6.8825 20 14 5 -3.5707 -7.2866 21 0 1 0.4893 5.1539 21 0 2 -2.5682 -0.6411 21 0 3 -0.3558 6.5945 21 0 4 7.1994 -0.6299 21 0 5 -0.2527 -19.0179 21 0 6 1.4945 0.1957 21 0 7 0.6225 -10.2705 21 0 8 -15.6515 0.9916 21 0 9 -0.1422 16.2368 21 0 10 -3.4366 -0.0795 21 0 11 0.2162 15.1115 21 0 12 -3.5957 -0.6260 21 0 13 0.2310 -2.6428 21 0 14 -1.5325 -0.0847 21 0 15 -0.2742 8.0923 21 0 16 10.1073 0.1382 21 1 0 -0.5333 5.5217 21 1 1 5.2344 0.4621 21 1 2 4.2232 0.2040 21 1 3 -6.8811 -10.8489 21 1 4 -5.7922 -2.3189 21 1 5 -7.0240 -4.9293 21 1 6 -16.5818 5.2835 21 1 7 13.4535 5.0079 21 1 8 8.3066 8.8364 21 1 9 11.0577 -7.5753 21 1 10 -2.1247 -7.1959 21 1 11 -14.8917 2.5084 21 1 12 22.8649 0.3246 21 1 13 7.1235 -0.0711 21 1 14 -2.3135 0.1696 21 1 15 9.0311 -10.7299 21 2 0 0.1268 -2.8486 21 2 1 -1.5572 4.1706 21 2 2 -4.7894 4.3583 21 2 3 0.6050 0.4165 21 2 4 -6.8107 19.5684 21 2 5 8.3550 11.5422 21 2 6 9.4722 -10.7726 21 2 7 -5.3423 -11.0442 21 2 8 2.7336 -4.0899 21 2 9 7.7138 15.1514 21 2 10 -9.8105 -4.0201 21 2 11 -0.2078 -15.6945 21 2 12 19.3230 -3.5157 21 2 13 -5.4509 -27.9250 21 2 14 -8.7194 7.3278 21 2 15 -7.5042 20.2549 21 3 0 -0.1864 0.9778 21 3 1 -3.4541 -5.1291 21 3 2 9.7797 2.7045 21 3 3 15.5283 3.0992 21 3 4 -3.5862 -6.8328 21 3 5 -5.2976 14.0229 21 3 6 0.8986 -8.6346 21 3 7 -10.2053 -8.1085 21 3 8 0.5757 6.3052 21 3 9 -4.8680 4.6588 21 3 10 -0.6801 -17.9388 21 3 11 -31.1660 8.0315 21 3 12 -17.0361 -3.1526 21 3 13 16.2961 0.4361 21 3 14 9.6648 14.5063 21 3 15 4.5334 5.6648 21 4 0 0.1148 -4.7789 21 4 1 -3.6214 -12.1215 21 4 2 -2.9850 -8.1981 21 4 3 16.5255 -1.6485 21 4 4 -0.9630 -12.6287 21 4 5 -13.0334 13.8166 21 4 6 4.3495 0.1604 21 4 7 -2.4771 1.1536 21 4 8 -14.3500 6.8392 21 4 9 1.0103 13.1527 21 4 10 -2.9061 11.0871 21 4 11 -7.7713 0.2797 21 4 12 11.7272 -1.4722 21 4 13 5.2021 -0.3119 21 4 14 -3.0188 -8.8091 21 4 15 3.6665 -7.5775 21 5 0 -0.3106 7.8312 21 5 1 -1.3741 -14.6825 21 5 2 -12.6607 -0.9520 21 5 3 3.1221 9.6821 21 5 4 5.7426 -1.6472 21 5 5 2.6484 2.3680 21 5 6 15.5837 13.7929 21 5 7 10.0184 1.5467 21 5 8 9.3705 9.0136 21 5 9 2.8448 7.5870 21 5 10 -9.1495 -3.5001 21 5 11 11.4457 -11.5993 21 5 12 12.6843 1.4763 21 5 13 -8.5090 -8.2953 21 5 14 -25.0374 11.6755 21 6 0 0.1108 13.6345 21 6 1 4.0980 3.9749 21 6 2 -1.6896 1.9046 21 6 3 4.1157 5.8681 21 6 4 12.2613 -3.0730 21 6 5 -1.9986 -18.8120 21 6 6 3.4402 -8.6391 21 6 7 12.9681 -2.5744 21 6 8 6.4397 25.5137 21 6 9 -13.7429 -11.8051 21 6 10 -9.1926 -16.4996 21 6 11 -6.9329 -2.4650 21 6 12 8.6300 18.1531 21 6 13 2.2875 4.6731 21 6 14 -12.7622 22.3740 21 7 0 -0.1027 -13.2792 21 7 1 4.5184 3.6349 21 7 2 7.4079 -11.2101 21 7 3 -13.6318 -5.0833 21 7 4 -11.3329 -0.3291 21 7 5 -10.1968 -9.9801 21 7 6 12.7470 -5.4422 21 7 7 0.1463 7.7201 21 7 8 -10.9119 0.4455 21 7 9 -3.1512 6.4831 21 7 10 -5.4025 3.9424 21 7 11 0.5733 -2.3989 21 7 12 20.0375 3.0396 21 7 13 30.9976 1.3933 21 8 0 0.2323 -16.6869 21 8 1 -12.2916 -3.5667 21 8 2 8.0655 1.9331 21 8 3 -12.7127 6.4663 21 8 4 -3.3212 3.0112 21 8 5 21.6788 -1.3078 21 8 6 3.3158 -1.0860 21 8 7 -2.5046 1.7986 21 8 8 2.9517 4.5137 21 8 9 4.1203 10.6626 21 8 10 10.0802 -15.7703 21 8 11 5.3969 -20.4723 21 8 12 -11.4535 -11.9133 21 9 0 -0.3228 11.4006 21 9 1 -6.1724 3.5372 21 9 2 5.2927 12.9328 21 9 3 13.1181 -27.0209 21 9 4 -1.4256 -7.0854 21 9 5 1.1786 3.4461 21 9 6 -3.1110 -5.0363 21 9 7 14.0506 8.8900 21 9 8 -1.4618 0.9397 21 9 9 -15.8031 -11.2244 21 9 10 -12.9271 3.1196 21 9 11 6.2650 -4.5932 21 10 0 0.0624 -3.8181 21 10 1 1.5590 -15.5428 21 10 2 -25.6167 7.8836 21 10 3 0.7761 -3.3291 21 10 4 -14.7480 -6.1552 21 10 5 5.9575 -1.6973 21 10 6 8.8058 0.9832 21 10 7 -9.8585 5.4331 21 10 8 1.1327 2.8257 21 10 9 -9.5150 -3.4338 21 10 10 -9.4997 19.3330 21 11 0 -0.3624 21.5972 21 11 1 -7.4423 8.3548 21 11 2 -2.8068 -0.3246 21 11 3 5.1515 15.7182 21 11 4 -2.2864 -15.9946 21 11 5 -2.1541 2.9187 21 11 6 9.1665 -3.5636 21 11 7 -7.8813 -3.0998 21 11 8 13.4340 10.3734 21 11 9 17.6949 -1.0621 21 12 0 0.2826 5.2194 21 12 1 14.0161 -4.1388 21 12 2 -3.2597 -0.7860 21 12 3 -6.9449 1.4789 21 12 4 15.1792 -2.5211 21 12 5 -12.9283 5.2381 21 12 6 4.9230 -6.3184 21 12 7 2.5655 -16.4572 21 13 0 -0.4444 0.0325 21 13 1 0.3597 2.8912 21 13 2 -2.3185 -17.7638 21 13 3 -0.3307 7.5069 22 0 0 -1.5253 -0.6574 22 0 1 0.2914 5.8232 22 0 2 7.5755 0.3408 22 0 3 0.0839 11.4576 22 0 4 27.1969 0.3013 22 0 5 -0.3253 -18.9543 22 0 6 -13.8351 -0.2604 22 0 7 -0.9752 1.4044 22 0 8 -3.2720 0.0872 22 0 9 0.3079 15.4459 22 0 10 -7.1643 0.0099 22 0 11 1.1059 -7.0516 22 0 12 2.8234 0.1233 22 0 13 -0.1780 27.9598 22 1 0 -19.0486 -0.2934 22 1 1 1.0788 12.1908 22 1 2 -7.3005 -11.1718 22 1 3 -6.3156 0.2916 22 1 4 -18.3669 9.0372 22 1 5 -5.5643 3.9724 22 1 6 -31.7607 9.6526 22 1 7 12.3922 25.2821 22 1 8 -12.3924 -6.8638 22 1 9 -7.6780 15.9222 22 1 10 -15.7383 2.5318 22 1 11 4.0590 16.0558 22 1 12 -3.5612 -8.0398 22 1 13 9.0662 -9.9939 22 2 0 -14.1396 -0.8960 22 2 1 -10.3244 -4.4641 22 2 2 -1.2329 -3.4123 22 2 3 -1.4837 -8.6828 22 2 4 -9.1117 11.2775 22 2 5 15.4758 1.1161 22 2 6 -3.0199 2.1005 22 2 7 8.8251 -0.0695 22 2 8 6.8580 -4.4925 22 2 9 -6.2491 -0.8147 22 2 10 5.5789 -5.0360 22 2 11 -13.1586 -12.0142 22 2 12 -4.3961 -5.5256 22 2 13 3.4860 -11.0217 22 3 0 10.4218 -0.2249 22 3 1 -7.8035 -5.0625 22 3 2 14.2291 3.0889 22 3 3 11.7298 -14.6172 22 3 4 18.1006 -3.6860 22 3 5 8.2279 -11.8171 22 3 6 23.6598 -23.1446 22 3 7 9.8768 -10.8018 22 3 8 2.5650 3.3051 22 3 9 -2.0192 2.1147 22 3 10 18.0064 5.8900 22 3 11 -10.4250 -29.7432 22 3 12 8.3468 9.4893 22 3 13 1.7388 14.1176 22 4 0 7.2349 -0.7146 22 4 1 5.6274 2.2725 22 4 2 -0.2785 0.5824 22 4 3 -2.4584 2.5419 22 4 4 -9.6081 -17.3844 22 4 5 -17.8252 -3.4553 22 4 6 0.5437 2.9530 22 4 7 8.9171 1.1838 22 4 8 19.7029 -1.3086 22 4 9 -14.9404 28.8499 22 4 10 -10.5448 -6.7356 22 4 11 13.6453 -1.2944 22 4 12 10.9461 19.1560 22 4 13 24.8443 15.5145 22 5 0 -16.5596 -0.3334 22 5 1 10.0660 2.4965 22 5 2 -22.3834 -0.5768 22 5 3 -11.8868 30.1449 22 5 4 -18.8663 10.0664 22 5 5 -19.4710 2.0157 22 5 6 -8.8079 -8.2620 22 5 7 16.6388 6.7931 22 5 8 -15.9414 6.2623 22 5 9 -8.7545 3.5096 22 5 10 12.9791 5.1272 22 5 11 0.3763 -9.8685 22 5 12 -3.9977 -31.1218 22 6 0 -15.6523 -0.7232 22 6 1 7.4537 -2.8454 22 6 2 14.7717 -2.7176 22 6 3 2.9721 21.2529 22 6 4 3.6246 0.4088 22 6 5 -5.2028 -23.0794 22 6 6 0.3248 0.5421 22 6 7 -0.5896 -6.7618 22 6 8 1.4316 -14.7632 22 6 9 -3.5386 -10.9796 22 6 10 -18.5974 -9.8373 22 6 11 -13.7007 -19.6356 22 7 0 10.2776 -0.1705 22 7 1 14.7333 -2.3643 22 7 2 20.7609 -11.9550 22 7 3 -15.3929 -15.2464 22 7 4 11.6427 2.5026 22 7 5 -2.0864 -3.8481 22 7 6 3.4338 5.3399 22 7 7 2.4446 -9.5918 22 7 8 -2.2632 10.2079 22 7 9 -9.4588 5.8758 22 7 10 17.0641 3.5737 22 8 0 -3.9481 -0.5489 22 8 1 -16.4990 4.4841 22 8 2 -7.4982 11.8377 22 8 3 -4.7104 8.8710 22 8 4 0.5565 13.8987 22 8 5 1.7656 0.0567 22 8 6 0.0483 3.9084 22 8 7 9.9194 13.9574 22 8 8 -4.7774 4.1212 22 8 9 4.1715 6.6233 22 9 0 14.5855 -0.1603 22 9 1 9.1452 12.0320 22 9 2 -5.7340 7.2850 22 9 3 7.9078 -0.6773 22 9 4 -14.5041 0.7172 22 9 5 1.1227 -3.2433 22 9 6 -10.2686 -2.3572 22 9 7 -6.4817 4.9233 22 9 8 -5.0615 -19.0446 22 10 0 7.6099 -0.5140 22 10 1 5.4137 -23.6968 22 10 2 14.1471 5.1862 22 10 3 -2.3063 1.4571 22 10 4 -5.0909 -11.6666 22 10 5 4.9022 14.0963 22 10 6 -8.8998 1.8038 22 10 7 -15.7193 -12.1357 22 11 0 -4.3361 -0.1129 22 11 1 6.4928 -7.0385 22 11 2 -10.9759 -1.8531 22 11 3 21.3552 1.8686 22 11 4 19.6215 14.4908 22 11 5 -11.3018 14.3922 23 0 1 0.4472 1.2686 23 0 2 -4.1415 0.4466 23 0 3 0.1570 6.2989 23 0 4 23.3566 -1.2118 23 0 5 -0.2120 -13.3233 23 0 6 6.7678 0.3212 23 0 7 -0.1039 -4.8140 23 0 8 -4.4968 1.2069 23 0 9 0.0626 0.1293 23 0 10 -22.1389 0.1183 23 0 11 0.2473 22.0600 23 1 0 0.7193 8.5932 23 1 1 -1.3977 7.0632 23 1 2 5.3723 -6.7068 23 1 3 -5.7910 -12.8395 23 1 4 -2.5816 -1.7526 23 1 5 -3.8940 -10.0155 23 1 6 -19.7951 1.5061 23 1 7 1.5512 13.5543 23 1 8 5.8809 19.2024 23 1 9 6.4304 2.4126 23 1 10 0.2735 -12.6143 23 1 11 -0.4260 16.5823 23 2 0 -0.0097 -3.8561 23 2 1 -0.9848 -2.4046 23 2 2 -1.9493 3.7347 23 2 3 -10.5474 -4.6264 23 2 4 -25.0060 17.5639 23 2 5 12.1910 11.0855 23 2 6 11.4797 -9.9759 23 2 7 6.2318 -1.7291 23 2 8 -5.1363 -11.2815 23 2 9 6.6973 -0.6845 23 2 10 -14.7768 -2.2404 23 2 11 2.3056 -10.7486 23 3 0 0.8978 -9.0661 23 3 1 -0.1165 -4.2999 23 3 2 7.0731 22.0782 23 3 3 21.8602 6.9526 23 3 4 -6.0864 -1.7094 23 3 5 3.3194 2.5436 23 3 6 -2.7240 -17.4860 23 3 7 -7.2361 -7.9656 23 3 8 2.7034 12.7473 23 3 9 -6.6139 -0.0783 23 3 10 3.8053 -25.5156 23 4 0 0.2727 -6.8495 23 4 1 1.2637 -14.4938 23 4 2 7.4723 -0.9234 23 4 3 21.3985 4.6635 23 4 4 -7.6343 -7.8936 23 4 5 -17.0623 8.7988 23 4 6 4.3680 4.9861 23 4 7 -4.7114 8.0981 23 4 8 -8.4418 2.4554 23 4 9 -15.3295 -5.2812 23 4 10 -4.4584 16.5990 23 5 0 0.8712 0.4745 23 5 1 -6.9217 -19.6757 23 5 2 -4.4087 -9.8479 23 5 3 -5.9766 14.6661 23 5 4 6.9903 -0.7475 23 5 5 -1.5267 6.5281 23 5 6 10.3167 10.1006 23 5 7 -3.7525 19.9049 23 5 8 4.7278 6.6485 23 5 9 -7.6075 -1.6896 23 6 0 0.2356 2.3571 23 6 1 0.4711 11.3237 23 6 2 -3.6609 3.9065 23 6 3 -0.5426 -2.9383 23 6 4 16.6229 -4.3657 23 6 5 15.2382 -8.9687 23 6 6 7.9742 -3.7040 23 6 7 3.0013 3.2464 23 6 8 1.2215 9.5286 23 7 0 0.6963 -7.7860 23 7 1 12.4240 12.8384 23 7 2 5.9968 -4.7251 23 7 3 -5.3277 -17.1681 23 7 4 -11.5519 -5.8208 23 7 5 4.8632 -7.8878 23 7 6 5.0296 1.1309 23 7 7 0.7763 8.7725 23 8 0 0.3317 -14.8077 23 8 1 -8.5829 -0.3864 23 8 2 5.8298 0.1034 23 8 3 -11.8213 2.0608 23 8 4 -8.8070 4.7753 23 8 5 14.3661 3.1764 23 9 0 0.5803 -3.9450 23 9 1 -13.0371 -4.3605 23 9 2 4.7834 20.1632 23 9 3 7.5509 -12.6373 24 0 0 -1.7269 0.2413 24 0 1 0.3967 -17.7549 24 0 2 -7.1174 -0.1746 24 0 3 -0.1702 4.2877 24 0 4 16.7446 -0.0578 24 0 5 -0.1462 -38.6947 24 0 6 -1.0179 0.0157 24 0 7 -0.7515 -25.6901 24 1 0 -3.2414 -0.1683 24 1 1 7.6578 -10.8093 24 1 2 21.9511 -4.6000 24 1 3 -2.7298 -13.5433 24 1 4 3.4421 -2.1317 24 1 5 -12.7206 -20.8517 24 1 6 -11.8843 14.8880 24 1 7 11.4401 3.5940 24 2 0 -5.4092 0.0782 24 2 1 1.2298 10.8003 24 2 2 7.7563 -7.5429 24 2 3 -4.6976 10.7336 24 2 4 -5.2434 21.9024 24 2 5 10.0751 25.6723 24 2 6 9.9154 1.4181 24 2 7 5.8591 13.8481 24 3 0 -10.9523 0.0021 24 3 1 -6.3165 8.7754 24 3 2 -6.9805 1.3197 24 3 3 11.9776 7.3532 24 3 4 -1.4681 -3.6034 24 3 5 10.6338 10.6772 24 3 6 3.7248 -11.7705 24 4 0 -1.7196 0.0156 24 4 1 4.5499 -17.8396 24 4 2 -4.9640 3.1804 24 4 3 1.0310 -15.7799 24 4 4 -8.9769 -31.2853 24 4 5 -8.5480 -27.1160 24 4 6 9.0057 3.8458 24 5 0 10.8657 0.0838 24 5 1 15.9508 -9.4766 24 5 2 -13.6244 2.8906 24 5 3 -16.1982 5.6849 24 5 4 -2.7487 -5.1472 24 6 2 -2.5151 3.7875 0 0 0 0.0 0.0 ; _shelx_fab_checksum 48568 _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+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Ag1 Ag 0.94976(6) 0.50187(6) 0.10021(7) 0.0264(4) Uani 1 1 d . Ag2 Ag 0.81456(7) 0.50097(7) 0.10348(7) 0.0310(4) Uani 1 1 d . Ag3 Ag 0.68326(6) 0.48910(7) 0.09289(6) 0.0261(4) Uani 1 1 d . Ag4 Ag 0.55860(6) 0.53071(6) 0.09684(6) 0.0196(4) Uani 1 1 d . Ag5 Ag 0.44214(6) 0.49450(6) 0.14242(6) 0.0202(4) Uani 1 1 d . Ag6 Ag 0.32807(6) 0.46385(6) 0.09243(6) 0.0193(3) Uani 1 1 d . Ag7 Ag 0.20873(6) 0.52045(6) 0.09609(6) 0.0198(3) Uani 1 1 d . Ag8 Ag 0.08325(7) 0.49753(7) 0.12491(6) 0.0256(4) Uani 1 1 d . C1A C 1.0369(11) 0.3222(11) 0.2123(9) 0.034(6) Uiso 1 1 d . H1AA H 1.011367 0.323169 0.242015 0.052 Uiso 1 1 calc GR H1AB H 1.069315 0.350066 0.216054 0.052 Uiso 1 1 calc GR H1AC H 1.053796 0.283665 0.208368 0.052 Uiso 1 1 calc GR C1B C 0.8518(12) 0.6894(11) 0.1889(10) 0.042(7) Uani 1 1 d . H1BA H 0.811469 0.674804 0.182845 0.063 Uiso 1 1 calc GR H1BB H 0.850596 0.731260 0.191918 0.063 Uiso 1 1 calc GR H1BC H 0.867532 0.672813 0.219904 0.063 Uiso 1 1 calc GR C1C C 0.7564(15) 0.2741(11) 0.1282(12) 0.061(9) Uani 1 1 d . H1CA H 0.768156 0.238837 0.145578 0.091 Uiso 1 1 calc GR H1CB H 0.769828 0.272444 0.093375 0.091 Uiso 1 1 calc GR H1CC H 0.712848 0.277958 0.129157 0.091 Uiso 1 1 calc GR C1D C 0.8992(14) 0.5474(13) -0.0852(10) 0.055(8) Uani 1 1 d . H1DA H 0.892749 0.569163 -0.116051 0.082 Uiso 1 1 calc GR H1DB H 0.886638 0.507518 -0.090241 0.082 Uiso 1 1 calc GR H1DC H 0.941622 0.548313 -0.076353 0.082 Uiso 1 1 calc GR C1E C 0.7421(14) 0.5966(14) 0.2668(11) 0.056(8) Uani 1 1 d . H1EA H 0.750922 0.591122 0.302424 0.084 Uiso 1 1 calc GR H1EB H 0.715238 0.629452 0.262771 0.084 Uiso 1 1 calc GR H1EC H 0.779228 0.603718 0.248546 0.084 Uiso 1 1 calc GR C1F C 0.6344(12) 0.6353(11) -0.0630(10) 0.039(6) Uani 1 1 d . H1FA H 0.643772 0.645800 -0.097637 0.059 Uiso 1 1 calc GR H1FB H 0.650365 0.664519 -0.040279 0.059 Uiso 1 1 calc GR H1FC H 0.591039 0.632812 -0.058871 0.059 Uiso 1 1 calc GR C1G C 0.5351(12) 0.5634(11) 0.3011(10) 0.043(6) Uiso 1 1 d . H1GA H 0.544691 0.587319 0.330184 0.064 Uiso 1 1 calc GR H1GB H 0.555035 0.526209 0.304353 0.064 Uiso 1 1 calc GR H1GC H 0.491812 0.557606 0.299397 0.064 Uiso 1 1 calc GR C1H C 0.6010(13) 0.3192(11) 0.0141(12) 0.052(8) Uani 1 1 d . H1HA H 0.592498 0.291836 -0.012810 0.078 Uiso 1 1 calc GR H1HB H 0.584608 0.304840 0.045626 0.078 Uiso 1 1 calc GR H1HC H 0.644319 0.324006 0.017353 0.078 Uiso 1 1 calc GR C1I C 0.4593(11) 0.7056(10) 0.0505(9) 0.033(6) Uani 1 1 d . H1IA H 0.456086 0.747274 0.054106 0.049 Uiso 1 1 calc GR H1IB H 0.433778 0.692813 0.022836 0.049 Uiso 1 1 calc GR H1IC H 0.500823 0.695225 0.043351 0.049 Uiso 1 1 calc GR C1J C 0.4337(11) 0.2863(11) 0.0444(9) 0.037(6) Uani 1 1 d . H1JA H 0.441354 0.245007 0.046189 0.056 Uiso 1 1 calc GR H1JB H 0.456726 0.302924 0.016765 0.056 Uiso 1 1 calc GR H1JC H 0.391098 0.293005 0.038733 0.056 Uiso 1 1 calc GR C1K C 0.2998(12) 0.6796(10) 0.0145(10) 0.042(6) Uani 1 1 d . H1KA H 0.300099 0.704201 -0.015271 0.062 Uiso 1 1 calc GR H1KB H 0.325668 0.696274 0.040223 0.062 Uiso 1 1 calc GR H1KC H 0.258943 0.676731 0.027402 0.062 Uiso 1 1 calc GR C1L C 0.3400(12) 0.4210(12) 0.2948(10) 0.045(7) Uiso 1 1 d . H1LA H 0.339692 0.391934 0.321284 0.067 Uiso 1 1 calc GR H1LB H 0.310628 0.450800 0.302486 0.067 Uiso 1 1 calc GR H1LC H 0.379845 0.438235 0.292648 0.067 Uiso 1 1 calc GR C1M C 0.2452(11) 0.3699(10) -0.0624(9) 0.033(6) Uiso 1 1 d . H1MA H 0.222386 0.340184 -0.044834 0.050 Uiso 1 1 calc GR H1MB H 0.287310 0.367256 -0.052824 0.050 Uiso 1 1 calc GR H1MC H 0.241369 0.364290 -0.098605 0.050 Uiso 1 1 calc GR C1N C 0.1591(14) 0.4496(13) 0.2900(12) 0.057(8) Uiso 1 1 d . H1NA H 0.177216 0.449426 0.323365 0.086 Uiso 1 1 calc GR H1NB H 0.168194 0.413490 0.272904 0.086 Uiso 1 1 calc GR H1NC H 0.115707 0.453808 0.293178 0.086 Uiso 1 1 calc GR C1O C 0.0246(12) 0.4313(14) -0.0615(11) 0.053(8) Uani 1 1 d . H1OA H 0.044968 0.465326 -0.074483 0.079 Uiso 1 1 calc GR H1OB H -0.016509 0.441245 -0.052416 0.079 Uiso 1 1 calc GR H1OC H 0.024167 0.401311 -0.087180 0.079 Uiso 1 1 calc GR C1P C 0.1176(12) 0.7290(12) 0.1182(10) 0.044(6) Uiso 1 1 d . H1PA H 0.110071 0.766088 0.134167 0.065 Uiso 1 1 calc GR H1PB H 0.099592 0.728626 0.084760 0.065 Uiso 1 1 calc GR H1PC H 0.160756 0.722871 0.115264 0.065 Uiso 1 1 calc GR C2A C 0.9756(12) 0.2953(12) 0.1357(10) 0.041(6) Uiso 1 1 d . H2A H 0.983365 0.256355 0.143680 0.049 Uiso 1 1 calc R C2B C 0.9169(11) 0.7121(10) 0.1130(10) 0.036(6) Uani 1 1 d . H2B H 0.908407 0.751721 0.116567 0.043 Uiso 1 1 calc R C2C C 0.8118(14) 0.3193(12) 0.2000(11) 0.056(9) Uani 1 1 d . H2C H 0.813157 0.282529 0.215270 0.067 Uiso 1 1 calc R C2D C 0.8340(11) 0.6254(11) -0.0458(10) 0.040(6) Uani 1 1 d . H2D H 0.837438 0.645502 -0.076529 0.048 Uiso 1 1 calc R C2E C 0.6970(13) 0.5013(15) 0.2769(12) 0.063(8) Uani 1 1 d . H2E H 0.701247 0.506619 0.311935 0.076 Uiso 1 1 calc R C2F C 0.6869(11) 0.5437(11) -0.0887(10) 0.040(6) Uani 1 1 d . H2F H 0.686207 0.556527 -0.122407 0.048 Uiso 1 1 calc R C2G C 0.5739(11) 0.6505(12) 0.2525(10) 0.044(7) Uani 1 1 d . H2G H 0.573167 0.672181 0.282571 0.053 Uiso 1 1 calc R C2H C 0.5529(10) 0.3899(11) -0.0442(11) 0.041(7) Uani 1 1 d . H2H H 0.553797 0.361304 -0.069449 0.050 Uiso 1 1 calc R C2I C 0.4223(11) 0.7096(10) 0.1413(10) 0.037(6) Uani 1 1 d . H2I H 0.421898 0.750296 0.140078 0.044 Uiso 1 1 calc R C2J C 0.4674(12) 0.2816(9) 0.1347(10) 0.038(6) Uani 1 1 d . H2J H 0.467885 0.241023 0.132117 0.046 Uiso 1 1 calc R C2K C 0.3380(9) 0.6045(10) -0.0478(9) 0.029(5) Uani 1 1 d . H2K H 0.334857 0.631981 -0.073902 0.034 Uiso 1 1 calc R C2L C 0.3105(11) 0.3343(10) 0.2413(9) 0.034(6) Uani 1 1 d . H2L H 0.309781 0.311510 0.270769 0.041 Uiso 1 1 calc R C2M C 0.1974(9) 0.4641(10) -0.0867(9) 0.030(5) Uani 1 1 d . H2M H 0.197297 0.452192 -0.120663 0.036 Uiso 1 1 calc R C2N C 0.2021(11) 0.5513(13) 0.2803(11) 0.050(8) Uani 1 1 d . H2N H 0.198222 0.554948 0.315535 0.060 Uiso 1 1 calc R C2O C 0.0809(11) 0.3562(11) -0.0119(9) 0.033(5) Uiso 1 1 d . H2O H 0.078457 0.331307 -0.039944 0.040 Uiso 1 1 calc R C2P C 0.0550(11) 0.6956(9) 0.1901(9) 0.030(6) Uani 1 1 d . H2P H 0.049401 0.734611 0.199154 0.036 Uiso 1 1 calc R C3A C 0.9412(10) 0.3063(9) 0.0951(12) 0.037(6) Uani 1 1 d . H3A H 0.924886 0.276302 0.075379 0.044 Uiso 1 1 calc R C3B C 0.9534(10) 0.6946(10) 0.0762(10) 0.034(6) Uani 1 1 d . H3B H 0.969767 0.722081 0.053922 0.040 Uiso 1 1 calc R C3C C 0.8382(13) 0.3682(10) 0.2252(9) 0.041(7) Uani 1 1 d . H3C H 0.854332 0.365224 0.257905 0.049 Uiso 1 1 calc R C3D C 0.8016(10) 0.6498(10) -0.0089(10) 0.033(6) Uani 1 1 d . H3D H 0.784771 0.687048 -0.011723 0.039 Uiso 1 1 calc R C3E C 0.6752(14) 0.4511(13) 0.2623(11) 0.053(7) Uani 1 1 d . H3E H 0.665979 0.421522 0.285506 0.063 Uiso 1 1 calc R C3F C 0.7118(11) 0.4926(11) -0.0783(8) 0.034(5) Uani 1 1 d . H3F H 0.727669 0.469068 -0.104089 0.041 Uiso 1 1 calc R C3G C 0.5921(12) 0.6762(10) 0.2094(9) 0.035(6) Uani 1 1 d . H3G H 0.605634 0.714762 0.209386 0.042 Uiso 1 1 calc R C3H C 0.5312(10) 0.4438(10) -0.0558(8) 0.027(5) Uani 1 1 d . H3H H 0.517963 0.452254 -0.088752 0.032 Uiso 1 1 calc R C3I C 0.4061(11) 0.6810(10) 0.1846(9) 0.033(6) Uiso 1 1 d . H3I H 0.394879 0.701507 0.213766 0.039 Uiso 1 1 calc R C3J C 0.4816(11) 0.3074(10) 0.1798(11) 0.039(7) Uani 1 1 d . H3J H 0.493157 0.285579 0.208204 0.047 Uiso 1 1 calc R C3K C 0.3581(8) 0.5501(9) -0.0594(8) 0.018(5) Uani 1 1 d . H3K H 0.371264 0.540692 -0.092137 0.022 Uiso 1 1 calc R C3L C 0.2981(10) 0.3098(10) 0.1958(9) 0.029(5) Uiso 1 1 d . H3L H 0.289133 0.270169 0.193138 0.035 Uiso 1 1 calc R C3M C 0.1747(11) 0.5157(11) -0.0736(8) 0.036(6) Uani 1 1 d . H3M H 0.158576 0.540230 -0.098554 0.043 Uiso 1 1 calc R C3N C 0.2246(11) 0.5961(12) 0.2540(10) 0.040(6) Uiso 1 1 d . H3N H 0.235600 0.630718 0.270224 0.048 Uiso 1 1 calc R C3O C 0.1073(12) 0.3370(10) 0.0289(12) 0.046(7) Uani 1 1 d . H3O H 0.122207 0.298972 0.030281 0.055 Uiso 1 1 calc R C3P C 0.0273(10) 0.6534(9) 0.2179(9) 0.030(5) Uani 1 1 d . H3P H 0.002773 0.661755 0.245883 0.036 Uiso 1 1 calc R C4A C 0.9308(10) 0.3657(10) 0.0834(9) 0.030(5) Uiso 1 1 d . C4B C 0.9684(11) 0.6340(10) 0.0697(10) 0.032(6) Uani 1 1 d . C4C C 0.8386(10) 0.4214(10) 0.1982(9) 0.028(5) Uani 1 1 d . C4D C 0.7946(10) 0.6133(9) 0.0367(8) 0.025(5) Uiso 1 1 d . C4E C 0.6659(14) 0.4436(14) 0.2065(12) 0.054(8) Uiso 1 1 d . C4F C 0.7136(10) 0.4745(10) -0.0254(8) 0.027(5) Uiso 1 1 d . C4G C 0.5902(9) 0.6422(10) 0.1623(9) 0.029(6) Uani 1 1 d . C4H C 0.5288(10) 0.4877(10) -0.0168(8) 0.027(5) Uiso 1 1 d . C4I C 0.4068(10) 0.6212(9) 0.1841(8) 0.023(5) Uiso 1 1 d . C4J C 0.4781(10) 0.3662(9) 0.1813(9) 0.027(5) Uani 1 1 d . C4K C 0.3583(9) 0.5075(10) -0.0192(8) 0.027(5) Uiso 1 1 d . C4L C 0.2991(9) 0.3465(9) 0.1517(8) 0.021(5) Uiso 1 1 d . C4M C 0.1748(9) 0.5336(9) -0.0217(8) 0.021(4) Uiso 1 1 d . C4N C 0.2316(11) 0.5892(11) 0.1990(10) 0.039(6) Uani 1 1 d . C4O C 0.1132(10) 0.3749(10) 0.0714(8) 0.027(5) Uiso 1 1 d . C4P C 0.0385(11) 0.5953(9) 0.2011(9) 0.030(5) Uani 1 1 d . C5A C 0.9886(10) 0.3946(10) 0.1571(9) 0.028(5) Uiso 1 1 d . C5B C 0.9014(10) 0.6150(10) 0.1417(9) 0.029(5) Uiso 1 1 d . C5C C 0.7839(10) 0.3789(10) 0.1283(9) 0.028(5) Uani 1 1 d . C5D C 0.8570(10) 0.5386(11) 0.0032(10) 0.036(6) Uani 1 1 d . C5E C 0.7079(11) 0.5398(11) 0.1939(9) 0.032(5) Uiso 1 1 d . C5F C 0.6616(8) 0.5584(8) -0.0002(7) 0.014(4) Uiso 1 1 d . C5G C 0.5521(9) 0.5597(9) 0.2088(9) 0.025(5) Uani 1 1 d . C5H C 0.5722(10) 0.4196(9) 0.0419(8) 0.023(5) Uiso 1 1 d . C5I C 0.4430(8) 0.6152(8) 0.1028(9) 0.021(5) Uani 1 1 d . C5J C 0.4457(10) 0.3743(10) 0.0980(10) 0.030(5) Uiso 1 1 d . C5K C 0.3215(9) 0.5786(9) 0.0411(8) 0.020(4) Uiso 1 1 d . C5L C 0.3272(10) 0.4276(10) 0.2004(9) 0.030(5) Uiso 1 1 d . C5M C 0.2222(9) 0.4463(9) 0.0035(8) 0.023(5) Uani 1 1 d . C5N C 0.1918(10) 0.4923(11) 0.2052(9) 0.034(5) Uiso 1 1 d . C5O C 0.0587(10) 0.4482(10) 0.0241(9) 0.028(5) Uiso 1 1 d . C5P C 0.0990(10) 0.6254(12) 0.1338(10) 0.039(7) Uani 1 1 d . N1A N 0.9568(8) 0.4093(7) 0.1131(7) 0.026(5) Uani 1 1 d . N1B N 0.9394(7) 0.5966(7) 0.1026(9) 0.031(5) Uani 1 1 d . N1C N 0.8109(7) 0.4258(7) 0.1523(7) 0.022(4) Uani 1 1 d . N1D N 0.8196(8) 0.5622(7) 0.0422(6) 0.021(4) Uiso 1 1 d . N1E N 0.6832(8) 0.4860(8) 0.1750(8) 0.033(5) Uani 1 1 d . N1F N 0.6870(7) 0.5082(7) 0.0119(6) 0.018(4) Uiso 1 1 d . N1G N 0.5716(8) 0.5876(7) 0.1627(7) 0.025(4) Uani 1 1 d . N1H N 0.5501(8) 0.4732(8) 0.0331(7) 0.026(4) Uiso 1 1 d . N1I N 0.4251(7) 0.5883(7) 0.1465(8) 0.024(4) Uani 1 1 d . N1J N 0.4590(8) 0.4001(7) 0.1422(7) 0.023(4) Uani 1 1 d . N1K N 0.3395(7) 0.5244(7) 0.0292(6) 0.022(4) Uiso 1 1 d . N1L N 0.3151(7) 0.4022(8) 0.1545(7) 0.024(4) Uani 1 1 d . N1M N 0.1982(7) 0.4972(8) 0.0158(6) 0.022(4) Uani 1 1 d . N1N N 0.2138(8) 0.5376(7) 0.1781(6) 0.020(4) Uiso 1 1 d . N1O N 0.0862(9) 0.4290(8) 0.0672(9) 0.038(5) Uani 1 1 d . N1P N 0.0734(8) 0.5809(8) 0.1614(7) 0.026(4) Uani 1 1 d . N2A N 1.0002(8) 0.3371(8) 0.1664(7) 0.025(4) Uani 1 1 d . N2B N 0.8915(8) 0.6731(7) 0.1460(8) 0.033(5) Uani 1 1 d . N2C N 0.7850(10) 0.3258(9) 0.1543(9) 0.043(6) Uani 1 1 d . N2D N 0.8618(10) 0.5745(10) -0.0419(8) 0.044(6) Uani 1 1 d . N2E N 0.7140(11) 0.5462(10) 0.2475(7) 0.045(6) Uani 1 1 d . N2F N 0.6618(8) 0.5788(8) -0.0512(7) 0.026(4) Uani 1 1 d . N2G N 0.5562(8) 0.5930(8) 0.2538(7) 0.025(4) Uani 1 1 d . N2H N 0.5725(9) 0.3772(7) 0.0015(8) 0.034(5) Uani 1 1 d . N2I N 0.4395(8) 0.6768(8) 0.0985(8) 0.029(4) Uani 1 1 d . N2J N 0.4524(8) 0.3143(7) 0.0932(8) 0.027(4) Uani 1 1 d . N2K N 0.3222(9) 0.6207(8) 0.0008(8) 0.035(5) Uani 1 1 d . N2L N 0.3243(9) 0.3928(8) 0.2445(7) 0.029(4) Uani 1 1 d . N2M N 0.2215(8) 0.4277(8) -0.0485(7) 0.026(4) Uani 1 1 d . N2N N 0.1850(9) 0.5016(11) 0.2585(8) 0.047(5) Uani 1 1 d . N2O N 0.0566(10) 0.4099(10) -0.0164(8) 0.044(6) Uani 1 1 d . N2P N 0.0909(8) 0.6823(7) 0.1491(7) 0.025(4) Uani 1 1 d . N3A N 0.9015(9) 0.3814(9) 0.0420(8) 0.039(5) Uani 1 1 d . H3AA H 0.898823 0.417837 0.033951 0.047 Uiso 1 1 calc R H3AB H 0.884898 0.355309 0.022816 0.047 Uiso 1 1 calc R N3B N 1.0041(8) 0.6167(9) 0.0340(8) 0.037(5) Uani 1 1 d . H3BA H 1.010890 0.579971 0.029785 0.044 Uiso 1 1 calc R H3BB H 1.021305 0.641912 0.014304 0.044 Uiso 1 1 calc R N3C N 0.8643(9) 0.4674(8) 0.2189(8) 0.035(5) Uani 1 1 d . H3CA H 0.863544 0.500462 0.203278 0.042 Uiso 1 1 calc R H3CB H 0.881877 0.464494 0.248187 0.042 Uiso 1 1 calc R N3D N 0.7633(9) 0.6345(8) 0.0754(9) 0.040(6) Uani 1 1 d . H3DA H 0.759984 0.614576 0.103143 0.048 Uiso 1 1 calc R H3DB H 0.746184 0.668225 0.072940 0.048 Uiso 1 1 calc R N3E N 0.6447(9) 0.3989(10) 0.1852(8) 0.043(5) Uani 1 1 d . H3EA H 0.642234 0.397409 0.152452 0.051 Uiso 1 1 calc R H3EB H 0.632599 0.369761 0.203356 0.051 Uiso 1 1 calc R N3F N 0.7373(9) 0.4244(9) -0.0137(8) 0.038(5) Uani 1 1 d . H3FA H 0.736359 0.412228 0.017385 0.046 Uiso 1 1 calc R H3FB H 0.754004 0.403289 -0.037012 0.046 Uiso 1 1 calc R N3G N 0.6062(9) 0.6665(9) 0.1187(8) 0.038(5) Uani 1 1 d . H3GA H 0.604367 0.646624 0.090828 0.046 Uiso 1 1 calc R H3GB H 0.618475 0.702230 0.118092 0.046 Uiso 1 1 calc R N3H N 0.5093(7) 0.5398(8) -0.0243(7) 0.023(4) Uani 1 1 d . H3HA H 0.496713 0.550119 -0.054043 0.027 Uiso 1 1 calc R H3HB H 0.508827 0.564591 0.000510 0.027 Uiso 1 1 calc R N3I N 0.3902(8) 0.5892(8) 0.2281(7) 0.026(4) Uani 1 1 d . H3IA H 0.392727 0.551635 0.228114 0.031 Uiso 1 1 calc R H3IB H 0.377514 0.607282 0.254892 0.031 Uiso 1 1 calc R N3J N 0.4904(9) 0.3951(9) 0.2264(8) 0.038(5) Uani 1 1 d . H3JA H 0.500226 0.375605 0.253292 0.046 Uiso 1 1 calc R H3JB H 0.488300 0.432675 0.227649 0.046 Uiso 1 1 calc R N3K N 0.3770(8) 0.4553(8) -0.0279(7) 0.028(4) Uani 1 1 d . H3KA H 0.377925 0.430136 -0.003466 0.034 Uiso 1 1 calc R H3KB H 0.388495 0.445469 -0.058067 0.034 Uiso 1 1 calc R N3L N 0.2884(8) 0.3239(8) 0.1052(7) 0.030(4) Uani 1 1 d . H3LA H 0.292058 0.345452 0.078425 0.036 Uiso 1 1 calc R H3LB H 0.277902 0.287752 0.102122 0.036 Uiso 1 1 calc R N3M N 0.1534(8) 0.5867(8) -0.0076(7) 0.031(5) Uani 1 1 d . H3MA H 0.154566 0.597165 0.023939 0.037 Uiso 1 1 calc R H3MB H 0.138643 0.610066 -0.030225 0.037 Uiso 1 1 calc R N3N N 0.2512(9) 0.6321(8) 0.1736(7) 0.033(5) Uani 1 1 d . H3NA H 0.254015 0.629657 0.140870 0.040 Uiso 1 1 calc R H3NB H 0.261882 0.663712 0.188952 0.040 Uiso 1 1 calc R N3O N 0.1402(9) 0.3594(8) 0.1152(7) 0.033(5) Uani 1 1 d . H3OA H 0.140561 0.383340 0.140638 0.039 Uiso 1 1 calc R H3OB H 0.157087 0.325647 0.118031 0.039 Uiso 1 1 calc R N3P N 0.0110(9) 0.5500(8) 0.2272(7) 0.036(5) Uani 1 1 d . H3PA H 0.016809 0.514405 0.217688 0.043 Uiso 1 1 calc R H3PB H -0.011912 0.557359 0.253086 0.043 Uiso 1 1 calc R O1 O 0.9669(8) 0.1549(8) 0.1535(9) 0.056(5) Uani 1 1 d . O1A O 1.0111(7) 0.4328(6) 0.1829(6) 0.028(4) Uani 1 1 d . O1B O 0.8755(7) 0.5787(7) 0.1690(6) 0.034(4) Uani 1 1 d . O1C O 0.7566(7) 0.3834(7) 0.0883(7) 0.035(4) Uani 1 1 d . O1D O 0.8856(8) 0.4944(8) 0.0056(6) 0.045(4) Uani 1 1 d . O1E O 0.7272(7) 0.5792(8) 0.1666(6) 0.040(4) Uani 1 1 d . O1F O 0.6363(7) 0.5911(7) 0.0333(6) 0.033(4) Uani 1 1 d . O1G O 0.5353(7) 0.5094(6) 0.2099(6) 0.030(3) Uani 1 1 d . O1H O 0.5929(7) 0.4053(6) 0.0837(6) 0.032(4) Uani 1 1 d . O1I O 0.4611(7) 0.5882(7) 0.0628(6) 0.034(4) Uani 1 1 d . O1J O 0.4265(7) 0.4019(7) 0.0610(6) 0.032(4) Uani 1 1 d . O1K O 0.3024(7) 0.5924(7) 0.0807(6) 0.030(4) Uani 1 1 d . O1L O 0.3423(8) 0.4802(6) 0.2052(6) 0.037(4) Uani 1 1 d . O1M O 0.2432(7) 0.4113(6) 0.0345(6) 0.025(3) Uani 1 1 d . O1N O 0.1744(8) 0.4466(7) 0.1869(6) 0.038(4) Uani 1 1 d . O1O O 0.0347(8) 0.4966(7) 0.0220(5) 0.036(4) Uani 1 1 d . O1P O 0.1329(6) 0.6163(6) 0.0979(6) 0.027(3) Uani 1 1 d . O2 O 0.8972(9) 0.0799(6) 0.1335(7) 0.044(4) Uani 1 1 d . O3 O 0.8604(8) 0.1709(8) 0.1625(8) 0.050(5) Uani 1 1 d . O4 O 0.9050(10) 0.1635(7) 0.0808(6) 0.051(5) Uani 1 1 d . O5 O 0.6319(18) 0.1197(19) 0.1549(17) 0.157(15) Uiso 1 1 d . O6 O 0.6519(16) 0.1986(15) 0.1968(14) 0.126(11) Uiso 1 1 d . O7 O 0.6129(10) 0.2177(8) 0.1137(6) 0.056(5) Uani 1 1 d . O8 O 0.5510(7) 0.1777(7) 0.1778(7) 0.038(4) Uani 1 1 d . O9 O 0.4162(8) 0.1490(7) 0.0940(7) 0.044(4) Uani 1 1 d . O10 O 0.3274(8) 0.0974(7) 0.1101(7) 0.050(5) Uani 1 1 d . O11 O 0.3276(9) 0.1714(8) 0.0484(7) 0.053(5) Uani 1 1 d . O12 O 0.3367(11) 0.1959(8) 0.1349(8) 0.061(6) Uani 1 1 d . O13 O 0.1677(12) 0.1400(9) 0.1318(13) 0.099(10) Uani 1 1 d . O14 O 0.1873(9) 0.2298(9) 0.1000(10) 0.078(7) Uani 1 1 d . O15 O 0.1802(15) 0.2224(17) 0.1858(11) 0.137(14) Uani 1 1 d . O16 O 0.0935(8) 0.2127(8) 0.1310(8) 0.055(5) Uani 1 1 d . O17 O 1.0257(8) 0.8414(8) 0.1643(7) 0.045(5) Uani 1 1 d . O18 O 0.9794(8) 0.9266(6) 0.1334(6) 0.034(4) Uani 1 1 d . O19 O 0.9767(7) 0.8400(7) 0.0833(6) 0.033(4) Uani 1 1 d . O20 O 0.9185(9) 0.8481(8) 0.1604(8) 0.051(5) Uani 1 1 d . O21 O 0.7121(8) 0.8443(6) 0.0970(7) 0.044(4) Uani 1 1 d . O22 O 0.6954(9) 0.7636(8) 0.1519(7) 0.049(5) Uani 1 1 d . O23 O 0.7880(7) 0.7735(6) 0.1052(6) 0.032(4) Uani 1 1 d . O24 O 0.6962(7) 0.7495(7) 0.0624(6) 0.038(4) Uani 1 1 d . O25 O 0.3298(9) 0.8257(10) 0.1659(7) 0.058(5) Uani 1 1 d . O26 O 0.2254(9) 0.8377(8) 0.1616(7) 0.053(5) Uani 1 1 d . O27 O 0.2634(10) 0.7563(8) 0.2054(6) 0.053(5) Uani 1 1 d . O28 O 0.2730(9) 0.7612(7) 0.1151(6) 0.046(5) Uani 1 1 d . Cl1 Cl 0.9069(3) 0.1428(2) 0.1337(2) 0.0307(13) Uani 1 1 d . Cl2 Cl 0.6101(3) 0.1868(4) 0.1629(2) 0.057(2) Uani 1 1 d . Cl3 Cl 0.3530(3) 0.1523(2) 0.0983(3) 0.0353(13) Uani 1 1 d . Cl4 Cl 0.1563(3) 0.2003(2) 0.1377(3) 0.0414(15) Uani 1 1 d . Cl5 Cl 0.9746(3) 0.8629(2) 0.1356(2) 0.0291(12) Uani 1 1 d . Cl6 Cl 0.7230(3) 0.7843(2) 0.1039(2) 0.0308(13) Uani 1 1 d . Cl7 Cl 0.2726(3) 0.7960(2) 0.1626(2) 0.0322(13) Uani 1 1 d . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0163(7) 0.0120(7) 0.0509(10) -0.0025(8) -0.0031(7) 0.0002(6) Ag2 0.0171(8) 0.0243(9) 0.0516(11) 0.0161(9) -0.0074(7) -0.0033(7) Ag3 0.0126(7) 0.0427(10) 0.0228(8) -0.0015(7) -0.0009(6) 0.0040(7) Ag4 0.0153(8) 0.0144(7) 0.0292(9) -0.0061(7) 0.0009(7) 0.0000(6) Ag5 0.0167(7) 0.0120(7) 0.0319(9) 0.0025(7) 0.0000(6) 0.0021(6) Ag6 0.0165(8) 0.0132(7) 0.0282(8) 0.0073(7) 0.0014(7) -0.0002(6) Ag7 0.0143(7) 0.0210(8) 0.0242(8) -0.0004(6) 0.0006(7) 0.0007(6) Ag8 0.0141(7) 0.0180(8) 0.0447(9) -0.0092(8) 0.0036(7) 0.0004(7) C1B 0.048(16) 0.030(14) 0.049(16) -0.012(12) -0.008(13) 0.014(12) C1C 0.08(2) 0.024(14) 0.08(2) 0.009(14) -0.037(19) -0.034(14) C1D 0.07(2) 0.058(18) 0.038(16) 0.010(13) 0.002(14) 0.009(15) C1E 0.052(18) 0.07(2) 0.042(17) -0.006(15) 0.003(14) -0.019(16) C1F 0.046(16) 0.034(14) 0.038(15) 0.007(11) 0.003(12) 0.013(12) C1H 0.056(18) 0.028(14) 0.07(2) -0.033(14) 0.007(15) 0.005(13) C1I 0.038(14) 0.022(12) 0.038(14) 0.007(10) 0.014(12) -0.002(10) C1J 0.034(14) 0.040(15) 0.038(15) 0.006(11) -0.006(11) -0.005(11) C1K 0.053(17) 0.029(14) 0.043(15) 0.008(11) -0.004(13) 0.011(12) C1O 0.033(15) 0.08(2) 0.050(18) 0.006(15) -0.001(13) 0.005(14) C2B 0.027(13) 0.024(12) 0.056(17) -0.002(11) -0.007(12) -0.001(11) C2C 0.07(2) 0.044(17) 0.057(18) 0.015(14) -0.043(16) -0.036(15) C2D 0.027(13) 0.045(16) 0.047(16) 0.004(12) -0.007(12) 0.024(12) C2E 0.058(19) 0.07(2) 0.07(2) -0.017(19) -0.005(15) -0.011(18) C2F 0.042(14) 0.043(15) 0.036(14) -0.004(12) 0.012(12) 0.014(11) C2G 0.026(13) 0.062(19) 0.043(16) -0.018(14) -0.012(12) -0.006(13) C2H 0.021(13) 0.041(16) 0.062(19) -0.025(14) -0.009(12) 0.004(11) C2I 0.043(15) 0.019(12) 0.047(15) 0.003(11) 0.022(13) -0.005(11) C2J 0.060(17) 0.008(11) 0.045(16) 0.008(11) -0.005(13) 0.005(11) C2K 0.015(11) 0.040(14) 0.031(13) 0.021(11) 0.001(9) 0.007(10) C2L 0.043(15) 0.022(13) 0.038(14) 0.013(10) 0.009(12) 0.010(10) C2M 0.019(11) 0.044(14) 0.028(13) -0.002(11) -0.002(9) 0.012(10) C2N 0.028(14) 0.08(2) 0.040(15) -0.022(15) 0.003(12) -0.031(14) C2P 0.040(14) 0.010(11) 0.041(14) 0.005(10) 0.015(11) -0.007(10) C3A 0.034(13) 0.008(10) 0.068(18) -0.007(12) 0.021(14) 0.000(9) C3B 0.026(13) 0.029(13) 0.046(15) 0.012(11) -0.003(11) 0.003(10) C3C 0.068(19) 0.027(13) 0.029(14) 0.018(11) 0.012(13) 0.011(12) C3D 0.026(12) 0.025(13) 0.048(15) 0.018(11) -0.013(11) -0.003(10) C3E 0.06(2) 0.052(18) 0.043(16) 0.005(14) 0.001(15) -0.001(16) C3F 0.045(14) 0.035(14) 0.022(11) 0.000(10) 0.018(10) 0.007(12) C3G 0.052(16) 0.026(13) 0.026(13) -0.017(10) -0.005(12) -0.005(11) C3H 0.025(12) 0.032(14) 0.023(12) -0.011(10) 0.005(10) -0.004(10) C3J 0.035(14) 0.023(14) 0.059(18) 0.028(13) -0.015(12) 0.000(11) C3K 0.010(10) 0.022(11) 0.023(11) 0.018(9) 0.010(8) 0.009(8) C3M 0.042(14) 0.059(17) 0.007(10) 0.009(10) 0.003(9) 0.004(13) C3O 0.042(15) 0.008(11) 0.09(2) -0.016(12) 0.017(15) -0.003(10) C3P 0.027(12) 0.020(12) 0.042(15) -0.013(10) -0.002(11) 0.000(10) C4B 0.028(13) 0.019(12) 0.050(16) 0.006(11) -0.007(12) -0.009(10) C4C 0.031(13) 0.025(12) 0.029(13) 0.008(10) -0.012(10) -0.003(10) C4G 0.009(10) 0.033(14) 0.046(15) -0.013(11) 0.005(10) 0.002(9) C4J 0.027(12) 0.018(12) 0.037(14) -0.005(10) -0.011(10) -0.007(10) C4N 0.037(15) 0.031(14) 0.047(16) 0.002(12) 0.004(12) -0.022(12) C4P 0.040(14) 0.016(12) 0.035(14) -0.001(10) -0.010(12) 0.005(10) C5C 0.023(12) 0.033(13) 0.027(13) 0.013(10) 0.007(11) -0.007(10) C5D 0.019(12) 0.040(16) 0.050(16) -0.008(12) -0.010(11) -0.013(12) C5G 0.010(10) 0.018(12) 0.048(15) 0.000(10) -0.006(10) -0.004(9) C5I 0.005(10) 0.013(10) 0.044(14) 0.010(10) 0.007(10) 0.004(8) C5M 0.011(10) 0.022(12) 0.034(13) 0.006(10) -0.007(9) -0.009(9) C5P 0.008(11) 0.062(18) 0.046(16) 0.031(14) 0.004(11) 0.012(11) N1A 0.019(10) 0.013(9) 0.047(13) 0.007(8) 0.005(8) 0.002(7) N1B 0.011(9) 0.013(9) 0.070(15) -0.005(10) -0.009(10) 0.000(7) N1C 0.016(9) 0.015(9) 0.035(11) 0.005(8) 0.002(8) -0.003(7) N1E 0.018(9) 0.030(12) 0.051(12) -0.010(9) 0.008(9) -0.004(8) N1G 0.016(9) 0.013(10) 0.047(12) 0.000(8) 0.009(9) 0.006(7) N1I 0.007(8) 0.016(9) 0.048(12) 0.005(8) -0.003(8) -0.002(7) N1J 0.029(10) 0.021(9) 0.018(10) 0.004(8) -0.001(8) 0.008(8) N1L 0.010(8) 0.024(10) 0.037(11) -0.011(8) -0.003(8) 0.007(7) N1M 0.017(8) 0.018(9) 0.033(10) -0.003(8) 0.001(7) -0.005(8) N1O 0.028(11) 0.020(10) 0.065(15) -0.001(10) 0.008(10) -0.007(9) N1P 0.021(9) 0.018(10) 0.039(12) -0.006(8) -0.003(9) -0.004(8) N2A 0.023(10) 0.021(10) 0.032(11) 0.006(8) -0.002(8) -0.002(7) N2B 0.021(10) 0.013(9) 0.067(14) 0.003(9) -0.001(10) 0.006(8) N2C 0.038(12) 0.033(12) 0.059(15) 0.022(10) -0.001(11) -0.008(10) N2D 0.045(13) 0.049(14) 0.039(13) 0.003(11) -0.005(10) 0.002(11) N2E 0.060(14) 0.057(15) 0.018(10) 0.006(10) 0.009(10) 0.004(12) N2F 0.030(10) 0.023(10) 0.025(10) 0.008(8) 0.007(8) 0.001(8) N2G 0.020(10) 0.021(10) 0.032(11) -0.002(8) 0.007(8) -0.003(8) N2H 0.037(11) 0.006(9) 0.058(14) -0.011(9) -0.011(11) 0.003(8) N2I 0.019(9) 0.039(11) 0.028(10) -0.007(9) 0.010(9) 0.001(8) N2J 0.037(11) 0.013(9) 0.032(11) -0.002(8) -0.011(10) -0.003(8) N2K 0.045(12) 0.014(10) 0.047(13) 0.012(9) 0.006(10) 0.003(9) N2L 0.034(11) 0.029(11) 0.024(10) 0.005(8) -0.006(9) -0.004(9) N2M 0.023(10) 0.031(10) 0.025(10) 0.002(8) 0.006(8) 0.004(8) N2N 0.042(12) 0.060(15) 0.038(11) 0.006(12) 0.000(9) -0.019(12) N2O 0.044(13) 0.057(15) 0.030(12) -0.012(10) -0.004(10) -0.012(11) N2P 0.026(10) 0.014(9) 0.037(11) 0.010(8) 0.011(9) 0.000(7) N3A 0.038(13) 0.032(11) 0.047(13) -0.004(10) -0.012(10) -0.013(9) N3B 0.022(11) 0.026(11) 0.062(15) 0.015(10) -0.002(10) 0.008(8) N3C 0.047(12) 0.018(10) 0.040(12) 0.012(9) 0.001(10) -0.009(9) N3D 0.033(11) 0.010(9) 0.077(16) 0.013(9) -0.024(11) -0.007(8) N3E 0.037(12) 0.053(14) 0.038(13) 0.004(10) 0.002(10) -0.008(11) N3F 0.042(12) 0.040(12) 0.033(12) 0.007(9) 0.006(9) 0.003(10) N3G 0.047(13) 0.026(11) 0.042(12) -0.011(9) 0.010(10) -0.016(10) N3H 0.007(8) 0.027(10) 0.034(10) -0.001(8) -0.002(7) -0.002(7) N3I 0.029(10) 0.021(10) 0.027(10) -0.010(8) -0.002(8) -0.002(8) N3J 0.030(12) 0.029(12) 0.056(14) 0.008(10) -0.010(10) 0.002(9) N3K 0.025(10) 0.026(10) 0.033(10) 0.011(8) 0.010(8) 0.000(8) N3L 0.031(10) 0.025(10) 0.035(11) -0.004(8) -0.005(9) -0.006(8) N3M 0.028(11) 0.037(11) 0.027(10) 0.011(9) 0.005(8) 0.024(9) N3N 0.037(12) 0.034(12) 0.030(11) -0.012(9) 0.011(9) -0.009(9) N3O 0.045(12) 0.020(10) 0.033(11) 0.004(8) 0.001(9) 0.007(9) N3P 0.052(13) 0.020(11) 0.035(11) -0.005(9) 0.019(10) -0.012(9) O1 0.039(11) 0.043(11) 0.086(16) 0.001(10) -0.009(11) -0.011(9) O1A 0.033(9) 0.019(8) 0.032(9) -0.005(7) -0.007(7) -0.005(7) O1B 0.035(9) 0.022(8) 0.045(10) 0.011(7) 0.017(8) 0.010(7) O1C 0.031(9) 0.031(9) 0.042(11) 0.007(8) -0.002(9) -0.012(7) O1D 0.050(10) 0.036(10) 0.051(10) 0.011(8) 0.000(8) 0.026(10) O1E 0.039(10) 0.052(11) 0.030(9) 0.006(8) -0.003(8) 0.006(8) O1F 0.039(9) 0.027(9) 0.034(9) 0.005(7) 0.004(8) -0.004(7) O1G 0.045(9) 0.015(9) 0.029(8) -0.010(6) 0.004(7) -0.009(7) O1H 0.029(9) 0.020(8) 0.047(11) 0.005(7) 0.003(7) 0.005(7) O1I 0.033(9) 0.035(9) 0.033(10) -0.003(8) 0.000(8) 0.010(7) O1J 0.036(9) 0.027(9) 0.032(9) 0.012(7) 0.005(8) 0.016(7) O1K 0.026(8) 0.028(9) 0.036(10) -0.004(7) 0.002(7) 0.002(7) O1L 0.057(11) 0.007(7) 0.046(10) 0.011(7) -0.010(8) -0.006(7) O1M 0.030(8) 0.010(7) 0.034(9) -0.005(6) -0.010(7) -0.001(6) O1N 0.051(11) 0.025(9) 0.039(10) -0.005(7) -0.005(8) -0.008(8) O1O 0.059(10) 0.031(9) 0.018(8) -0.001(7) 0.004(7) 0.025(9) O1P 0.024(8) 0.024(8) 0.034(9) 0.001(7) -0.002(8) -0.002(6) O2 0.070(12) 0.014(8) 0.048(11) -0.003(7) 0.015(9) -0.010(8) O3 0.045(11) 0.036(10) 0.068(13) -0.006(9) 0.019(10) -0.008(8) O4 0.097(16) 0.024(9) 0.033(10) 0.010(7) -0.013(10) -0.025(9) O7 0.091(15) 0.051(12) 0.025(9) 0.014(8) -0.018(9) -0.008(11) O8 0.025(9) 0.032(9) 0.056(12) 0.000(8) -0.006(8) 0.002(7) O9 0.052(11) 0.042(10) 0.037(10) 0.005(8) -0.009(9) -0.004(8) O10 0.053(12) 0.034(10) 0.062(13) -0.014(8) 0.005(9) -0.017(9) O11 0.054(12) 0.056(12) 0.050(12) 0.006(9) -0.016(10) 0.001(10) O12 0.101(17) 0.033(10) 0.051(12) -0.019(9) 0.007(12) 0.004(11) O13 0.089(18) 0.023(11) 0.19(3) -0.011(14) -0.054(19) -0.008(11) O14 0.057(13) 0.059(13) 0.12(2) 0.041(14) 0.043(14) 0.016(11) O15 0.14(3) 0.21(4) 0.063(18) -0.06(2) -0.025(18) -0.07(3) O16 0.045(12) 0.051(12) 0.070(14) -0.016(10) -0.002(10) -0.004(9) O17 0.043(10) 0.053(12) 0.040(10) 0.008(9) 0.008(8) 0.032(9) O18 0.049(10) 0.022(8) 0.031(9) -0.004(7) -0.007(8) -0.005(7) O19 0.049(10) 0.030(9) 0.020(8) -0.007(7) 0.000(7) -0.005(7) O20 0.050(11) 0.037(10) 0.066(13) -0.022(9) 0.020(10) 0.005(9) O21 0.057(11) 0.021(8) 0.055(11) -0.004(8) -0.002(10) 0.014(8) O22 0.067(13) 0.048(11) 0.033(10) -0.005(8) 0.014(9) -0.020(9) O23 0.021(8) 0.029(8) 0.047(10) 0.012(7) 0.009(7) 0.000(7) O24 0.041(10) 0.039(10) 0.034(9) -0.007(7) -0.013(8) -0.010(8) O25 0.048(12) 0.092(16) 0.034(11) -0.004(10) -0.001(9) -0.017(11) O26 0.060(13) 0.048(12) 0.051(12) -0.001(9) -0.001(10) 0.025(10) O27 0.092(15) 0.038(10) 0.028(10) 0.004(8) 0.009(10) -0.004(10) O28 0.077(14) 0.040(10) 0.021(9) -0.021(7) 0.000(8) -0.004(9) Cl1 0.032(3) 0.020(3) 0.040(3) 0.002(2) -0.002(3) -0.002(2) Cl2 0.044(4) 0.101(6) 0.025(3) 0.013(3) -0.004(3) 0.017(4) Cl3 0.036(3) 0.028(3) 0.041(3) -0.006(3) -0.006(3) 0.004(2) Cl4 0.046(4) 0.023(3) 0.055(4) 0.001(3) -0.009(3) -0.010(3) Cl5 0.034(3) 0.022(3) 0.031(3) 0.000(2) -0.002(2) 0.002(2) Cl6 0.034(3) 0.020(3) 0.038(3) 0.003(2) 0.004(3) -0.001(2) Cl7 0.040(3) 0.020(3) 0.037(3) -0.004(2) 0.002(3) 0.001(2) 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' 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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_3 Ag2 Ag1 Ag8 165.72(9) 1_655 N1A Ag1 Ag2 93.5(5) . N1A Ag1 Ag8 82.2(5) 1_655 N1A Ag1 N1B 169.2(8) . N1B Ag1 Ag2 84.4(4) . N1B Ag1 Ag8 97.4(4) 1_655 Ag3 Ag2 Ag1 171.32(9) . N1C Ag2 Ag1 93.5(4) . N1C Ag2 Ag3 86.8(4) . N1D Ag2 Ag1 85.5(5) . N1D Ag2 Ag3 92.3(5) . N1D Ag2 N1C 167.7(7) . Ag4 Ag3 Ag2 154.37(8) . N1E Ag3 Ag2 84.7(5) . N1E Ag3 Ag4 88.6(5) . N1E Ag3 N1F 170.0(7) . N1F Ag3 Ag2 92.1(4) . N1F Ag3 Ag4 90.3(4) . Ag3 Ag4 Ag5 138.00(7) . N1G Ag4 Ag3 95.8(4) . N1G Ag4 Ag5 87.8(4) . N1H Ag4 Ag3 81.5(5) . N1H Ag4 Ag5 93.9(5) . N1H Ag4 N1G 177.2(7) . Ag6 Ag5 Ag4 129.31(7) . N1I Ag5 Ag4 83.9(4) . N1I Ag5 Ag6 96.3(4) . N1I Ag5 N1J 177.3(7) . N1J Ag5 Ag4 97.4(5) . N1J Ag5 Ag6 84.7(5) . Ag5 Ag6 Ag7 130.54(7) . N1K Ag6 Ag5 95.1(4) . N1K Ag6 Ag7 81.2(4) . N1L Ag6 Ag5 86.1(4) . N1L Ag6 Ag7 98.3(4) . N1L Ag6 N1K 178.7(6) . Ag8 Ag7 Ag6 141.17(7) . N1M Ag7 Ag6 87.5(4) . N1M Ag7 Ag8 96.1(4) . N1M Ag7 N1N 175.1(6) . N1N Ag7 Ag6 93.8(4) . N1N Ag7 Ag8 79.9(4) . Ag7 Ag8 Ag1 149.77(8) 1_455 N1O Ag8 Ag1 84.4(5) 1_455 N1O Ag8 Ag7 85.5(5) . N1P Ag8 Ag1 88.2(5) 1_455 N1P Ag8 Ag7 93.0(5) . N1P Ag8 N1O 162.2(8) . C3A C2A N2A 124(2) . C3B C2B N2B 121(2) . N2C C2C C3C 120(2) . C3D C2D N2D 124(3) . C3E C2E N2E 128(3) . C3F C2F N2F 122(2) . C3G C2G N2G 122(2) . N2H C2H C3H 122(2) . C3I C2I N2I 119(2) . C3J C2J N2J 121(2) . C3K C2K N2K 122.5(19) . C3L C2L N2L 120(2) . C3M C2M N2M 119(2) . C3N C2N N2N 123(3) . C3O C2O N2O 124(2) . C3P C2P N2P 121(2) . C2A C3A C4A 117(2) . C2B C3B C4B 121(2) . C4C C3C C2C 117(2) . C2D C3D C4D 114(2) . C2E C3E C4E 116(3) . C2F C3F C4F 118(2) . C2G C3G C4G 118(2) . C2H C3H C4H 119(2) . C2I C3I C4I 118(2) . C4J C3J C2J 116(2) . C2K C3K C4K 117.5(19) . C2L C3L C4L 118(2) . C2M C3M C4M 120(2) . C2N C3N C4N 118(2) . C2O C3O C4O 119(2) . C2P C3P C4P 115(2) . N1A C4A C3A 120(2) . N3A C4A C3A 122(2) . N3A C4A N1A 118(2) . N1B C4B C3B 115(2) . N3B C4B C3B 122(2) . N3B C4B N1B 123(2) . N1C C4C C3C 121(2) . N3C C4C C3C 119(2) . N3C C4C N1C 120.1(19) . N1D C4D C3D 124(2) . N1D C4D N3D 118(2) . N3D C4D C3D 118(2) . N1E C4E C3E 119(3) . N3E C4E C3E 126(3) . N3E C4E N1E 115(3) . N1F C4F C3F 121(2) . N3F C4F C3F 119(2) . N3F C4F N1F 120(2) . N1G C4G C3G 121(2) . N3G C4G C3G 120(2) . N3G C4G N1G 119(2) . C3H C4H N1H 119(2) . N3H C4H C3H 124(2) . N3H C4H N1H 117.8(19) . C3I C4I N3I 121(2) . N1I C4I C3I 126(2) . N1I C4I N3I 113.4(18) . C3J C4J N1J 125(2) . C3J C4J N3J 120(2) . N1J C4J N3J 115.7(19) . N1K C4K C3K 118.7(19) . N3K C4K C3K 120.3(19) . N3K C4K N1K 121(2) . N1L C4L C3L 122(2) . N1L C4L N3L 117.9(19) . N3L C4L C3L 120.3(19) . N1M C4M C3M 120.3(19) . N3M C4M C3M 121(2) . N3M C4M N1M 118.4(18) . N1N C4N C3N 118(2) . N3N C4N C3N 118(2) . N3N C4N N1N 124(2) . N1O C4O C3O 117(2) . N3O C4O C3O 124(2) . N3O C4O N1O 120(2) . N1P C4P C3P 125(2) . N1P C4P N3P 117.0(19) . N3P C4P C3P 118(2) . N2A C5A N1A 118(2) . O1A C5A N1A 120(2) . O1A C5A N2A 121(2) . N2B C5B N1B 117(2) . O1B C5B N1B 120(2) . O1B C5B N2B 122(2) . N1C C5C N2C 117(2) . O1C C5C N1C 123(2) . O1C C5C N2C 120(2) . N1D C5D N2D 115(2) . O1D C5D N1D 126(2) . O1D C5D N2D 119(2) . N2E C5E N1E 118(2) . O1E C5E N1E 124(2) . O1E C5E N2E 118(2) . N1F C5F N2F 120.9(17) . O1F C5F N1F 122.0(17) . O1F C5F N2F 117.1(17) . N2G C5G N1G 116.5(17) . O1G C5G N1G 122(2) . O1G C5G N2G 121(2) . N1H C5H N2H 119.5(19) . O1H C5H N1H 122(2) . O1H C5H N2H 118.4(19) . N1I C5I N2I 120.1(19) . O1I C5I N1I 124.2(18) . O1I C5I N2I 115.7(19) . N1J C5J N2J 119(2) . O1J C5J N1J 122(2) . O1J C5J N2J 118(2) . N1K C5K N2K 116.7(18) . O1K C5K N1K 124.5(19) . O1K C5K N2K 118.7(19) . N1L C5L N2L 118(2) . O1L C5L N1L 123(2) . O1L C5L N2L 118(2) . N1M C5M N2M 119.6(18) . O1M C5M N1M 124(2) . O1M C5M N2M 116.1(19) . N1N C5N N2N 116(2) . O1N C5N N1N 125(2) . O1N C5N N2N 119(2) . N1O C5O N2O 117(2) . O1O C5O N1O 121(2) . O1O C5O N2O 122(2) . N2P C5P N1P 120(2) . O1P C5P N1P 122(2) . O1P C5P N2P 118(2) . C4A N1A Ag1 126.1(15) . C4A N1A C5A 120.1(18) . C5A N1A Ag1 113.8(14) . C4B N1B Ag1 123.6(16) . C4B N1B C5B 123.7(19) . C5B N1B Ag1 112.6(15) . C4C N1C Ag2 125.0(14) . C4C N1C C5C 122.8(18) . C5C N1C Ag2 111.6(14) . C4D N1D Ag2 130.7(15) . C4D N1D C5D 120.5(19) . C5D N1D Ag2 108.8(14) . C4E N1E Ag3 130.2(18) . C4E N1E C5E 121(2) . C5E N1E Ag3 108.6(14) . C4F N1F Ag3 126.8(14) . C5F N1F Ag3 113.3(12) . C5F N1F C4F 119.9(17) . C4G N1G Ag4 127.0(16) . C4G N1G C5G 122(2) . C5G N1G Ag4 111.2(13) . C4H N1H Ag4 127.0(14) . C5H N1H Ag4 113.4(14) . C5H N1H C4H 119.3(19) . C4I N1I Ag5 131.2(15) . C4I N1I C5I 117.7(17) . C5I N1I Ag5 110.7(14) . C4J N1J Ag5 128.1(14) . C5J N1J Ag5 113.5(14) . C5J N1J C4J 118.3(18) . C4K N1K Ag6 123.6(14) . C5K N1K Ag6 112.3(13) . C5K N1K C4K 123.8(18) . C4L N1L Ag6 128.1(15) . C4L N1L C5L 120.8(19) . C5L N1L Ag6 111.0(14) . C4M N1M Ag7 125.1(13) . C5M N1M Ag7 114.2(14) . C5M N1M C4M 120.4(17) . C4N N1N Ag7 124.5(15) . C5N N1N Ag7 111.2(14) . C5N N1N C4N 124.1(19) . C4O N1O Ag8 127.2(17) . C5O N1O Ag8 109.4(15) . C5O N1O C4O 123(2) . C4P N1P Ag8 128.7(15) . C4P N1P C5P 118(2) . C5P N1P Ag8 112.6(16) . C2A N2A C1A 122(2) . C2A N2A C5A 120(2) . C5A N2A C1A 117.8(19) . C2B N2B C1B 124.2(19) . C5B N2B C1B 114(2) . C5B N2B C2B 122(2) . C2C N2C C1C 120(2) . C2C N2C C5C 123(2) . C5C N2C C1C 117(2) . C2D N2D C1D 123(2) . C2D N2D C5D 122(2) . C5D N2D C1D 114(2) . C1E N2E C5E 119(2) . C2E N2E C1E 123(2) . C2E N2E C5E 118(2) . C2F N2F C1F 122(2) . C2F N2F C5F 118.7(18) . C5F N2F C1F 119.4(18) . C2G N2G C1G 123(2) . C2G N2G C5G 121(2) . C5G N2G C1G 115.6(18) . C2H N2H C1H 122(2) . C2H N2H C5H 121.6(19) . C5H N2H C1H 116(2) . C2I N2I C1I 121.4(18) . C2I N2I C5I 119.0(19) . C5I N2I C1I 119.4(18) . C2J N2J C1J 121.2(18) . C2J N2J C5J 120(2) . C5J N2J C1J 118.3(19) . C2K N2K C1K 123.7(19) . C2K N2K C5K 120.5(18) . C5K N2K C1K 115.5(19) . C2L N2L C1L 121.4(19) . C2L N2L C5L 120.7(19) . C5L N2L C1L 117.8(19) . C2M N2M C1M 119.5(18) . C2M N2M C5M 120.4(18) . C5M N2M C1M 120.1(18) . C2N N2N C1N 122(2) . C2N N2N C5N 121(2) . C5N N2N C1N 116(2) . C2O N2O C1O 125(2) . C2O N2O C5O 120(2) . C5O N2O C1O 115(2) . C2P N2P C1P 120.3(18) . C2P N2P C5P 121.0(18) . C5P N2P C1P 118.5(19) . O1 Cl1 O2 108.9(11) . O1 Cl1 O4 107.7(12) . O2 Cl1 O4 108.2(10) . O3 Cl1 O1 112.3(12) . O3 Cl1 O2 110.1(11) . O3 Cl1 O4 109.6(12) . O6 Cl2 O5 94(2) . O6 Cl2 O7 117.8(19) . O6 Cl2 O8 120.2(18) . O7 Cl2 O5 109.2(18) . O8 Cl2 O5 100.0(17) . O8 Cl2 O7 111.2(12) . O9 Cl3 O10 111.4(11) . O9 Cl3 O11 108.6(12) . O9 Cl3 O12 109.9(13) . O10 Cl3 O11 107.7(12) . O10 Cl3 O12 112.0(12) . O12 Cl3 O11 107.0(12) . O13 Cl4 O15 112(2) . O13 Cl4 O16 110.8(13) . O14 Cl4 O13 108.2(17) . O14 Cl4 O15 105.8(18) . O14 Cl4 O16 107.1(13) . O16 Cl4 O15 112.8(18) . O17 Cl5 O18 107.7(11) . O17 Cl5 O19 110.1(10) . O18 Cl5 O19 108.5(9) . O20 Cl5 O17 110.6(12) . O20 Cl5 O18 108.4(10) . O20 Cl5 O19 111.5(11) . O21 Cl6 O22 110.6(11) . O21 Cl6 O23 109.7(10) . O21 Cl6 O24 111.3(11) . O23 Cl6 O22 109.4(11) . O23 Cl6 O24 108.7(10) . O24 Cl6 O22 107.0(10) . O25 Cl7 O27 111.8(12) . O25 Cl7 O28 107.5(12) . O26 Cl7 O25 109.1(13) . O26 Cl7 O27 109.6(12) . O26 Cl7 O28 110.6(12) . O27 Cl7 O28 108.3(10) . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ag1 Ag2 2.969(2) . Ag1 Ag8 3.003(2) 1_655 Ag1 N1A 2.148(16) . Ag1 N1B 2.178(16) . Ag2 Ag3 2.908(2) . Ag2 N1C 2.143(17) . Ag2 N1D 2.131(17) . Ag3 Ag4 2.899(2) . Ag3 N1E 2.15(2) . Ag3 N1F 2.166(15) . Ag4 Ag5 2.940(2) . Ag4 N1G 2.178(19) . Ag4 N1H 2.132(18) . Ag5 Ag6 2.911(2) . Ag5 N1I 2.177(16) . Ag5 N1J 2.189(17) . Ag6 Ag7 2.923(2) . Ag6 N1K 2.170(17) . Ag6 N1L 2.169(19) . Ag7 Ag8 2.904(2) . Ag7 N1M 2.180(17) . Ag7 N1N 2.186(16) . Ag8 N1O 2.18(2) . Ag8 N1P 2.142(17) . C1A N2A 1.49(3) . C1B N2B 1.47(3) . C1C N2C 1.50(3) . C1D N2D 1.53(3) . C1E N2E 1.40(4) . C1F N2F 1.46(3) . C1G N2G 1.49(3) . C1H N2H 1.50(3) . C1I N2I 1.48(3) . C1J N2J 1.49(3) . C1K N2K 1.48(3) . C1L N2L 1.51(3) . C1M N2M 1.46(3) . C1N N2N 1.55(4) . C1O N2O 1.46(3) . C1P N2P 1.46(3) . C2A C3A 1.33(4) . C2A N2A 1.36(3) . C2B C3B 1.31(3) . C2B N2B 1.36(3) . C2C C3C 1.42(4) . C2C N2C 1.34(3) . C2D C3D 1.32(3) . C2D N2D 1.32(3) . C2E C3E 1.30(4) . C2E N2E 1.34(4) . C2F C3F 1.32(3) . C2F N2F 1.38(3) . C2G C3G 1.33(4) . C2G N2G 1.37(3) . C2H C3H 1.35(3) . C2H N2H 1.30(3) . C2I C3I 1.35(3) . C2I N2I 1.40(3) . C2J C3J 1.36(4) . C2J N2J 1.36(3) . C2K C3K 1.35(3) . C2K N2K 1.37(3) . C2L C3L 1.34(3) . C2L N2L 1.37(3) . C2M C3M 1.32(3) . C2M N2M 1.40(3) . C2N C3N 1.33(4) . C2N N2N 1.32(3) . C2O C3O 1.29(4) . C2O N2O 1.34(3) . C2P C3P 1.35(3) . C2P N2P 1.37(3) . C3A C4A 1.41(3) . C3B C4B 1.43(3) . C3C C4C 1.40(3) . C3D C4D 1.47(3) . C3E C4E 1.48(4) . C3F C4F 1.45(3) . C3G C4G 1.46(3) . C3H C4H 1.43(3) . C3I C4I 1.37(3) . C3J C4J 1.35(3) . C3K C4K 1.43(3) . C3L C4L 1.43(3) . C3M C4M 1.42(3) . C3N C4N 1.46(4) . C3O C4O 1.41(3) . C3P C4P 1.42(3) . C4A N1A 1.39(3) . C4A N3A 1.31(3) . C4B N1B 1.37(3) . C4B N3B 1.28(3) . C4C N1C 1.35(3) . C4C N3C 1.31(3) . C4D N1D 1.30(3) . C4D N3D 1.32(3) . C4E N1E 1.33(4) . C4E N3E 1.25(4) . C4F N1F 1.37(3) . C4F N3F 1.29(3) . C4G N1G 1.31(3) . C4G N3G 1.32(3) . C4H N1H 1.43(3) . C4H N3H 1.28(3) . C4I N1I 1.30(3) . C4I N3I 1.41(3) . C4J N1J 1.35(3) . C4J N3J 1.38(3) . C4K N1K 1.39(3) . C4K N3K 1.28(3) . C4L N1L 1.32(3) . C4L N3L 1.34(3) . C4M N1M 1.39(3) . C4M N3M 1.35(3) . C4N N1N 1.36(3) . C4N N3N 1.26(3) . C4O N1O 1.38(3) . C4O N3O 1.34(3) . C4P N1P 1.33(3) . C4P N3P 1.38(3) . C5A N1A 1.39(3) . C5A N2A 1.36(3) . C5A O1A 1.21(3) . C5B N1B 1.39(3) . C5B N2B 1.35(3) . C5B O1B 1.23(3) . C5C N1C 1.38(3) . C5C N2C 1.39(3) . C5C O1C 1.21(3) . C5D N1D 1.42(3) . C5D N2D 1.44(3) . C5D O1D 1.19(3) . C5E N1E 1.43(3) . C5E N2E 1.42(3) . C5E O1E 1.22(3) . C5F N1F 1.31(3) . C5F N2F 1.41(3) . C5F O1F 1.28(2) . C5G N1G 1.43(3) . C5G N2G 1.40(3) . C5G O1G 1.21(2) . C5H N1H 1.34(3) . C5H N2H 1.43(3) . C5H O1H 1.23(3) . C5I N1I 1.36(3) . C5I N2I 1.41(3) . C5I O1I 1.28(3) . C5J N1J 1.33(3) . C5J N2J 1.39(3) . C5J O1J 1.23(3) . C5K N1K 1.34(3) . C5K N2K 1.43(3) . C5K O1K 1.16(2) . C5L N1L 1.36(3) . C5L N2L 1.40(3) . C5L O1L 1.25(3) . C5M N1M 1.32(3) . C5M N2M 1.43(3) . C5M O1M 1.23(2) . C5N N1N 1.35(3) . C5N N2N 1.42(3) . C5N O1N 1.21(3) . C5O N1O 1.35(3) . C5O N2O 1.38(3) . C5O O1O 1.23(3) . C5P N1P 1.37(3) . C5P N2P 1.37(3) . C5P O1P 1.22(3) . O1 Cl1 1.441(19) . O2 Cl1 1.453(16) . O3 Cl1 1.421(19) . O4 Cl1 1.464(17) . O5 Cl2 1.62(4) . O6 Cl2 1.30(4) . O7 Cl2 1.469(18) . O8 Cl2 1.370(17) . O9 Cl3 1.396(18) . O10 Cl3 1.410(18) . O11 Cl3 1.485(19) . O12 Cl3 1.428(19) . O13 Cl4 1.41(2) . O14 Cl4 1.38(2) . O15 Cl4 1.45(2) . O16 Cl4 1.42(2) . O17 Cl5 1.437(17) . O18 Cl5 1.461(16) . O19 Cl5 1.466(16) . O20 Cl5 1.434(19) . O21 Cl6 1.405(16) . O22 Cl6 1.473(18) . O23 Cl6 1.448(15) . O24 Cl6 1.470(16) . O25 Cl7 1.43(2) . O26 Cl7 1.407(18) . O27 Cl7 1.455(18) . O28 Cl7 1.476(16) . 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 1 -0.030 0.158 0.624 136.9 48.8 2 0.030 0.658 0.876 136.9 49.2 3 0.099 0.048 0.185 46.8 20.8 4 0.172 0.315 0.261 10.2 2.4 5 0.238 0.744 0.496 21.0 6.1 6 0.262 0.256 -0.004 21.0 6.1 7 0.328 0.685 0.761 10.2 2.4 8 0.401 -0.048 0.685 46.8 20.7 9 0.470 0.342 0.376 136.9 48.6 10 0.530 0.842 0.124 136.9 48.5 11 0.599 0.452 0.815 46.8 21.1 12 0.672 0.185 0.739 10.2 2.4 13 0.738 0.756 0.504 21.0 6.1 14 0.762 0.244 0.004 21.0 6.1 15 0.828 0.815 0.239 10.2 2.4 16 0.901 0.548 0.315 46.8 21.1