#------------------------------------------------------------------------------ #$Date: 2018-11-09 01:20:52 +0200 (Fri, 09 Nov 2018) $ #$Revision: 211862 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/02/1550202.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_1550202 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 'C100 H138 Ag10 N60 O20, 8(N O3)' _chemical_formula_sum 'C100 H158 Ag10 N70 O60' _chemical_formula_weight 4379.65 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2018-06-04 _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 110.412(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 25.5741(16) _cell_length_b 26.2813(17) _cell_length_c 24.8077(18) _cell_measurement_reflns_used 9098 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 18.51 _cell_measurement_theta_min 2.48 _cell_volume 15626.8(18) _computing_cell_refinement 'Bruker Apex II' _computing_data_collection 'Bruker Apex II' _computing_data_reduction 'Bruker Apex II' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.436 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.2326 _diffrn_reflns_av_unetI/netI 0.1251 _diffrn_reflns_Laue_measured_fraction_full 0.436 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 91658 _diffrn_reflns_point_group_measured_fraction_full 0.436 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 18.928 _diffrn_reflns_theta_min 2.300 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.335 _exptl_absorpt_correction_T_max 0.7443 _exptl_absorpt_correction_T_min 0.4759 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.1140 before and 0.0748 after correction. The Ratio of minimum to maximum transmission is 0.6394. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.862 _exptl_crystal_description fiber _exptl_crystal_F_000 8792 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.227 _refine_diff_density_min -0.970 _refine_diff_density_rms 0.149 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 959 _refine_ls_number_reflns 12330 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.016 _refine_ls_R_factor_all 0.1623 _refine_ls_R_factor_gt 0.0756 _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^)+(0.0996P)^2^+139.8540P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1662 _refine_ls_wR_factor_ref 0.2160 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6513 _reflns_number_total 12330 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8sc04036b2.cif _cod_data_source_block Compound1 _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_database_code 1550202 _shelxl_version_number 2014-3 _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. ; _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 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), C1M(H1MA,H1MB,H1MC), C1O(H1OA,H1OB,H1OC), C1P(H1PA,H1PB,H1PC), C1R(H1RA,H1RB, H1RC), C1S(H1SA,H1SB,H1SC), C1T(H1TA,H1TB,H1TC), C1V(H1VA,H1VB,H1VC), C1Y(H1YA, H1YB,H1YC), C1Z(H1ZA,H1ZB,H1ZC) 2.b 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), C2M(H2M), C2O(H2O), C2P(H2P), C2R(H2R), C2S(H2S), C2T(H2T), C2V(H2V), C2Y(H2Y), C2Z(H2Z), C3A(H3A), C3B(H3B), C3C(H3C), C3D(H3D), C3E(H3E), C3F(H3F), C3G(H3G), C3H(H3H), C3I(H3I), C3J(H3J), C3K(H3K), C3M(H3M), C3O(H3O), C3P(H3P), C3R(H3R), C3S(H3S), C3T(H3T), C3V(H3V), C3Y(H3Y), C3Z(H3Z) 2.c 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), N3K(H3KA,H3KB), N3M(H3MA,H3MB), N3O(H3OA,H3OB), N3P(H3PA,H3PB), N3R(H3RA,H3RB), N3S(H3SA,H3SB), N3T(H3TA,H3TB), N3V(H3VA,H3VB), N3Y(H3YA,H3YB), N3Z(H3ZA,H3ZB) ; _shelx_res_file ; TITL ASD in P2(1)/c CELL 0.71073 25.5741 26.2813 24.8077 90 110.412 90 ZERR 4 0.0016 0.0017 0.0018 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Ag UNIT 400 632 280 240 40 L.S. 40 PLAN 10 ABIN fmap 2 acta MERG 2 REM REM REM WGHT 0.099590 139.854019 FVAR 0.02298 AG1 5 0.894052 0.318855 0.154843 11.00000 0.03006 0.03698 = 0.02548 -0.00190 -0.00982 0.00457 AG2 5 1.015406 0.308557 0.202365 11.00000 0.02921 0.03859 = 0.02483 0.00396 -0.00331 -0.00477 AG3 5 1.104525 0.326121 0.311386 11.00000 0.02697 0.04597 = 0.01866 0.00214 -0.00175 -0.00416 AG4 5 1.290189 0.368428 0.540681 11.00000 0.03028 0.05264 = 0.02788 -0.00949 -0.00400 0.00783 AG5 5 0.692865 0.354409 -0.052280 11.00000 0.02522 0.06397 = 0.02567 0.00826 0.00084 0.00042 AG6 5 1.193706 0.345193 0.427267 11.00000 0.03044 0.04545 = 0.02233 -0.00827 -0.00440 0.00321 AG7 5 0.789703 0.336475 0.057212 11.00000 0.02693 0.04953 = 0.02143 0.00009 -0.00644 0.00681 AG8 5 0.592462 0.384309 -0.155817 11.00000 0.03224 0.06932 = 0.03981 0.02490 -0.00419 -0.00722 AG9 5 1.385463 0.392410 0.654597 11.00000 0.03551 0.07795 = 0.05292 -0.00281 -0.00808 -0.00206 AG10 5 0.506943 0.389322 -0.274909 11.00000 0.04254 0.07093 = 0.08423 -0.01807 -0.03100 -0.00208 C1A 1 0.873092 0.514658 0.089739 11.00000 0.03828 AFIX 7 H1AA 2 0.865340 0.551516 0.095005 11.00000 -1.50000 H1AB 2 0.842680 0.504303 0.054291 11.00000 -1.50000 H1AC 2 0.908667 0.515205 0.081256 11.00000 -1.50000 AFIX 0 C1B 1 0.751885 0.347431 0.255806 11.00000 0.05689 AFIX 7 H1BA 2 0.790144 0.347478 0.282929 11.00000 -1.50000 H1BB 2 0.740825 0.311495 0.247786 11.00000 -1.50000 H1BC 2 0.728201 0.362862 0.274570 11.00000 -1.50000 AFIX 0 C1C 1 1.057605 0.492131 0.439896 11.00000 0.04366 AFIX 7 H1CA 2 1.021313 0.484826 0.408389 11.00000 -1.50000 H1CB 2 1.078379 0.513400 0.419790 11.00000 -1.50000 H1CC 2 1.049208 0.516811 0.466890 11.00000 -1.50000 AFIX 0 C1D 1 1.155246 0.315702 0.117672 11.00000 0.04538 AFIX 7 H1DA 2 1.117285 0.314741 0.091492 11.00000 -1.50000 H1DB 2 1.167021 0.281760 0.130890 11.00000 -1.50000 H1DC 2 1.178918 0.328907 0.098139 11.00000 -1.50000 AFIX 0 C1E 1 1.225276 0.448256 0.706780 11.00000 0.06029 AFIX 7 H1EA 2 1.198445 0.471606 0.712213 11.00000 -1.50000 H1EB 2 1.261219 0.454514 0.735812 11.00000 -1.50000 H1EC 2 1.213973 0.413880 0.710896 11.00000 -1.50000 AFIX 0 C1F 1 1.371478 0.527000 0.492300 11.00000 0.10292 AFIX 7 H1FA 2 1.407641 0.515419 0.493983 11.00000 -1.50000 H1FB 2 1.365229 0.560834 0.476664 11.00000 -1.50000 H1FC 2 1.343421 0.504536 0.468084 11.00000 -1.50000 AFIX 0 C1G 1 1.343051 0.435317 0.359473 11.00000 0.06491 AFIX 7 H1GA 2 1.375206 0.433615 0.395837 11.00000 -1.50000 H1GB 2 1.322164 0.466318 0.360908 11.00000 -1.50000 H1GC 2 1.358149 0.440200 0.328392 11.00000 -1.50000 AFIX 0 C1H 1 0.390888 0.270462 -0.191420 11.00000 0.14957 AFIX 7 H1HA 2 0.386983 0.237327 -0.173821 11.00000 -1.50000 H1HB 2 0.350435 0.277821 -0.224470 11.00000 -1.50000 H1HC 2 0.379857 0.300793 -0.164590 11.00000 -1.50000 AFIX 0 C1I 1 0.900626 0.203003 0.306413 11.00000 0.04686 AFIX 7 H1IA 2 0.893414 0.170549 0.320943 11.00000 -1.50000 H1IB 2 0.866480 0.214592 0.277312 11.00000 -1.50000 H1IC 2 0.911483 0.227271 0.337831 11.00000 -1.50000 AFIX 0 C1J 1 0.519112 0.265697 -0.406306 11.00000 0.07687 AFIX 7 H1JA 2 0.529148 0.231385 -0.411859 11.00000 -1.50000 H1JB 2 0.548228 0.280663 -0.374466 11.00000 -1.50000 H1JC 2 0.514294 0.285183 -0.440488 11.00000 -1.50000 AFIX 0 C1K 1 1.032334 0.503047 0.268115 11.00000 0.03045 AFIX 7 H1KA 2 1.045389 0.535852 0.261170 11.00000 -1.50000 H1KB 2 1.058205 0.488526 0.302803 11.00000 -1.50000 H1KC 2 0.996709 0.507038 0.272649 11.00000 -1.50000 AFIX 0 C1M 1 0.763430 0.166967 -0.070530 11.00000 0.04914 AFIX 7 H1MA 2 0.724566 0.176677 -0.095985 11.00000 -1.50000 H1MB 2 0.759741 0.147652 -0.037401 11.00000 -1.50000 H1MC 2 0.775100 0.139174 -0.092273 11.00000 -1.50000 AFIX 0 C1O 1 1.100796 0.171429 0.449501 11.00000 0.06285 AFIX 7 H1OA 2 1.141301 0.168392 0.468642 11.00000 -1.50000 H1OB 2 1.092684 0.146617 0.416986 11.00000 -1.50000 H1OC 2 1.082934 0.161017 0.476212 11.00000 -1.50000 AFIX 0 C1P 1 1.265065 0.176052 0.463981 11.00000 0.08173 AFIX 7 H1PA 2 1.277597 0.148895 0.444787 11.00000 -1.50000 H1PB 2 1.225596 0.182425 0.441217 11.00000 -1.50000 H1PC 2 1.267355 0.163940 0.501808 11.00000 -1.50000 AFIX 0 C1R 1 0.668851 0.415107 -0.328621 11.00000 0.06198 AFIX 7 H1RA 2 0.672301 0.445103 -0.350267 11.00000 -1.50000 H1RB 2 0.634426 0.397509 -0.351454 11.00000 -1.50000 H1RC 2 0.699236 0.391122 -0.326880 11.00000 -1.50000 AFIX 0 C1S 1 0.857094 0.465644 -0.071734 11.00000 0.05509 AFIX 7 H1SA 2 0.888081 0.453290 -0.037877 11.00000 -1.50000 H1SB 2 0.838370 0.493447 -0.058810 11.00000 -1.50000 H1SC 2 0.874486 0.482067 -0.097643 11.00000 -1.50000 AFIX 0 C1T 1 0.599574 0.199181 -0.070187 11.00000 0.07008 AFIX 7 H1TA 2 0.583623 0.174467 -0.051480 11.00000 -1.50000 H1TB 2 0.638736 0.202952 -0.047523 11.00000 -1.50000 H1TC 2 0.596217 0.186611 -0.107895 11.00000 -1.50000 AFIX 0 C1V 1 0.528843 0.550710 -0.137757 11.00000 0.17160 AFIX 7 H1VA 2 0.567824 0.551017 -0.111562 11.00000 -1.50000 H1VB 2 0.508809 0.525248 -0.122262 11.00000 -1.50000 H1VC 2 0.512728 0.584165 -0.135158 11.00000 -1.50000 AFIX 0 C1Y 1 0.567550 0.468713 0.027945 11.00000 0.08055 AFIX 7 H1YA 2 0.542171 0.479934 -0.012677 11.00000 -1.50000 H1YB 2 0.593139 0.499186 0.040729 11.00000 -1.50000 H1YC 2 0.542776 0.471574 0.052187 11.00000 -1.50000 AFIX 0 C1Z 1 0.992208 0.182241 0.061973 11.00000 0.05403 AFIX 7 H1ZA 2 0.990867 0.148322 0.047031 11.00000 -1.50000 H1ZB 2 1.027810 0.187692 0.091816 11.00000 -1.50000 H1ZC 2 0.987839 0.206484 0.031676 11.00000 -1.50000 AFIX 0 C2A 1 0.878560 0.498107 0.189586 11.00000 0.04281 AFIX 43 H2A 2 0.876595 0.532976 0.194978 11.00000 -1.20000 AFIX 0 C2B 1 0.727419 0.423527 0.196398 11.00000 0.05364 AFIX 43 H2B 2 0.715892 0.438391 0.224401 11.00000 -1.20000 AFIX 0 C2C 1 1.084849 0.432567 0.521655 11.00000 0.03580 AFIX 43 H2C 2 1.064981 0.452362 0.538948 11.00000 -1.20000 AFIX 0 C2D 1 1.175565 0.397630 0.170502 11.00000 0.04498 AFIX 43 H2D 2 1.186119 0.410871 0.141060 11.00000 -1.20000 AFIX 0 C2E 1 1.205499 0.498203 0.619272 11.00000 0.04009 AFIX 43 H2E 2 1.186699 0.521032 0.634660 11.00000 -1.20000 AFIX 0 C2F 1 1.365756 0.566708 0.581530 11.00000 0.06594 AFIX 43 H2F 2 1.361984 0.598625 0.564402 11.00000 -1.20000 AFIX 0 C2G 1 1.307413 0.355614 0.309342 11.00000 0.05200 AFIX 43 H2G 2 1.328149 0.362844 0.286051 11.00000 -1.20000 AFIX 0 C2H 1 0.467818 0.223701 -0.206985 11.00000 0.07919 AFIX 43 H2H 2 0.459391 0.194514 -0.190445 11.00000 -1.20000 AFIX 0 C2I 1 0.966253 0.152431 0.275345 11.00000 0.04575 AFIX 43 H2I 2 0.953019 0.123523 0.288023 11.00000 -1.20000 AFIX 0 C2J 1 1.437245 0.225505 0.606583 11.00000 0.05797 AFIX 43 H2J 2 1.449636 0.194470 0.597584 11.00000 -1.20000 AFIX 0 C2K 1 1.025255 0.489612 0.166725 11.00000 0.03450 AFIX 43 H2K 2 1.025378 0.524734 0.162193 11.00000 -1.20000 AFIX 0 C2M 1 0.842304 0.222425 -0.068898 11.00000 0.03880 AFIX 43 H2M 2 0.852610 0.198905 -0.091372 11.00000 -1.20000 AFIX 0 C2O 1 1.040781 0.241813 0.451587 11.00000 0.05047 AFIX 43 H2O 2 1.031247 0.224751 0.479683 11.00000 -1.20000 AFIX 0 C2P 1 1.341887 0.223421 0.451608 11.00000 0.04984 AFIX 43 H2P 2 1.349422 0.194852 0.433430 11.00000 -1.20000 AFIX 0 C2R 1 0.703224 0.473089 -0.248466 11.00000 0.03840 AFIX 43 H2R 2 0.723404 0.489298 -0.268236 11.00000 -1.20000 AFIX 0 C2S 1 0.820614 0.400970 -0.147729 11.00000 0.04651 AFIX 43 H2S 2 0.845602 0.412189 -0.164845 11.00000 -1.20000 AFIX 0 C2T 1 0.532143 0.255788 -0.052435 11.00000 0.05072 AFIX 43 H2T 2 0.523198 0.229445 -0.032159 11.00000 -1.20000 AFIX 0 C2V 1 0.529922 0.569723 -0.234565 11.00000 0.12887 AFIX 43 H2V 2 0.535161 0.603519 -0.222789 11.00000 -1.20000 AFIX 0 C2Y 1 0.592779 0.386199 0.076736 11.00000 0.03762 AFIX 43 H2Y 2 0.573917 0.395533 0.101187 11.00000 -1.20000 AFIX 0 C2Z 1 0.915730 0.149869 0.090186 11.00000 0.04104 AFIX 43 H2Z 2 0.922724 0.117464 0.079239 11.00000 -1.20000 AFIX 0 C3A 1 0.881394 0.466094 0.232778 11.00000 0.02532 AFIX 43 H3A 2 0.877388 0.478433 0.266259 11.00000 -1.20000 AFIX 0 C3B 1 0.724621 0.450231 0.148881 11.00000 0.03903 AFIX 43 H3B 2 0.710395 0.483151 0.143361 11.00000 -1.20000 AFIX 0 C3C 1 1.109920 0.392253 0.548489 11.00000 0.03858 AFIX 43 H3C 2 1.107989 0.383568 0.584088 11.00000 -1.20000 AFIX 0 C3D 1 1.176572 0.427031 0.213617 11.00000 0.02650 AFIX 43 H3D 2 1.188869 0.460503 0.215426 11.00000 -1.20000 AFIX 0 C3E 1 1.208995 0.508425 0.569152 11.00000 0.04123 AFIX 43 H3E 2 1.196681 0.539515 0.551347 11.00000 -1.20000 AFIX 0 C3F 1 1.367694 0.562958 0.634555 11.00000 0.07609 AFIX 43 H3F 2 1.366684 0.591872 0.655783 11.00000 -1.20000 AFIX 0 C3G 1 1.278327 0.312985 0.299299 11.00000 0.04130 AFIX 43 H3G 2 1.277485 0.291210 0.269457 11.00000 -1.20000 AFIX 0 C3H 1 0.511468 0.221377 -0.226288 11.00000 0.08462 AFIX 43 H3H 2 0.530662 0.191643 -0.227707 11.00000 -1.20000 AFIX 0 C3I 1 1.005014 0.147224 0.252047 11.00000 0.03840 AFIX 43 H3I 2 1.018811 0.115522 0.247021 11.00000 -1.20000 AFIX 0 C3J 1 1.390129 0.226134 0.618672 11.00000 0.06099 AFIX 43 H3J 2 1.369735 0.196458 0.616701 11.00000 -1.20000 AFIX 0 C3K 1 1.022893 0.459864 0.122666 11.00000 0.03253 AFIX 43 H3K 2 1.024205 0.473767 0.088688 11.00000 -1.20000 AFIX 0 C3M 1 0.871274 0.265185 -0.053656 11.00000 0.03096 AFIX 43 H3M 2 0.900733 0.272460 -0.066213 11.00000 -1.20000 AFIX 0 C3O 1 1.018236 0.287558 0.431405 11.00000 0.03404 AFIX 43 H3O 2 0.991952 0.301886 0.444977 11.00000 -1.20000 AFIX 0 C3P 1 1.373664 0.262917 0.457198 11.00000 0.04784 AFIX 43 H3P 2 1.403073 0.262667 0.443319 11.00000 -1.20000 AFIX 0 C3R 1 0.706065 0.490224 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0.270513 -0.244279 11.00000 0.04926 C4I 1 1.024752 0.193718 0.234806 11.00000 0.02719 C4J 1 1.371786 0.273339 0.634674 11.00000 0.04933 C4K 1 1.018390 0.407175 0.128294 11.00000 0.03410 C4M 1 0.855650 0.300011 -0.017021 11.00000 0.03041 C4O 1 1.033846 0.313260 0.390804 11.00000 0.03444 C4P 1 1.362324 0.307046 0.485345 11.00000 0.03585 C4R 1 0.671915 0.468789 -0.170593 11.00000 0.04311 C4S 1 0.748422 0.347701 -0.144092 11.00000 0.04507 C4T 1 0.518208 0.338458 -0.089653 11.00000 0.03936 C4V 1 0.518805 0.509698 -0.301967 11.00000 0.06972 C4Y 1 0.645299 0.328187 0.047060 11.00000 0.03924 C4Z 1 0.865768 0.205596 0.128196 11.00000 0.03855 C5A 1 0.886005 0.429731 0.131505 11.00000 0.01357 C5B 1 0.766388 0.352832 0.163020 11.00000 0.03013 C5D 1 1.139115 0.330043 0.210817 11.00000 0.02445 C5E 1 1.255162 0.418963 0.629222 11.00000 0.04120 C5F 1 1.373843 0.477769 0.573765 11.00000 0.04243 C5G 1 1.277198 0.382003 0.383865 11.00000 0.03422 C5H 1 0.447886 0.311179 -0.227935 11.00000 0.08988 C5I 1 0.963067 0.241640 0.261457 11.00000 0.02246 C5J 1 0.453479 0.311597 -0.377836 11.00000 0.05026 C5K 1 1.025383 0.418370 0.223496 11.00000 0.03235 C5M 1 0.783723 0.244797 -0.017118 11.00000 0.04477 C5O 1 1.096397 0.246109 0.388243 11.00000 0.04063 C5P 1 1.284145 0.266743 0.494661 11.00000 0.04197 C5R 1 0.639229 0.410577 -0.243131 11.00000 0.03330 C5S 1 0.784466 0.405994 -0.071924 11.00000 0.02888 C5T 1 0.586723 0.286230 -0.104137 11.00000 0.03790 C5V 1 0.518397 0.485423 -0.209556 11.00000 0.06551 C5Y 1 0.621955 0.405140 -0.004027 11.00000 0.02695 C5Z 1 0.940858 0.235406 0.102070 11.00000 0.02739 C12 1 1.116450 0.417330 0.445095 11.00000 0.02765 C84 1 1.139949 0.361991 0.523054 11.00000 0.02953 N1A 3 0.889607 0.396500 0.175323 11.00000 0.02451 N1B 3 0.761335 0.380180 0.115213 11.00000 0.02482 N1C 3 1.143782 0.374815 0.472413 11.00000 0.03406 N1D 3 1.142498 0.359692 0.254842 11.00000 0.03443 N1E 3 1.253417 0.429460 0.574777 11.00000 0.02996 N1F 3 1.377434 0.473600 0.629182 11.00000 0.04763 N1G 3 1.246157 0.337766 0.376396 11.00000 0.02800 N1H 3 0.495161 0.310277 -0.245803 11.00000 0.06276 N1I 3 1.003668 0.236690 0.240508 11.00000 0.01737 N1J 3 1.403445 0.314562 0.635464 11.00000 0.05314 N1K 3 1.020618 0.387671 0.178205 11.00000 0.03459 N1M 3 0.813846 0.288118 0.002546 11.00000 0.02090 N1N 3 0.693608 0.220227 0.183363 11.00000 0.11706 N1O 3 1.071157 0.290374 0.370985 11.00000 0.03334 N1P 3 1.319446 0.304657 0.502633 11.00000 0.03514 N1R 3 0.641329 0.427478 -0.194220 11.00000 0.02881 N1S 3 0.749479 0.368414 -0.097247 11.00000 0.04953 N1T 3 0.559034 0.331032 -0.110904 11.00000 0.03170 N1V 3 0.515255 0.471856 -0.265197 11.00000 0.05068 N1Y 3 0.646775 0.360329 0.004583 11.00000 0.03454 N1Z 3 0.897487 0.242044 0.121877 11.00000 0.02745 N2A 3 0.878524 0.480307 0.138283 11.00000 0.03479 N2B 3 0.747325 0.374307 0.203418 11.00000 0.03246 N2C 3 1.085979 0.447388 0.470072 11.00000 0.03641 N2D 3 1.159606 0.348895 0.168154 11.00000 0.03645 N2E 3 1.228265 0.455299 0.650487 11.00000 0.03784 N2F 3 1.369155 0.524718 0.550710 11.00000 0.06611 N2G 3 1.309337 0.389412 0.350730 11.00000 0.03869 N2H 3 0.438120 0.262280 -0.209847 11.00000 0.07382 N2I 3 0.945029 0.198230 0.281491 11.00000 0.02995 N2J 3 0.465697 0.264704 -0.393258 11.00000 0.05572 N2K 3 1.027507 0.470083 0.218498 11.00000 0.03386 N2M 3 0.797208 0.211927 -0.052246 11.00000 0.03629 N2N 3 0.416516 0.389407 0.000910 11.00000 0.07030 N2O 3 1.077935 0.221558 0.429377 11.00000 0.04079 N2P 3 1.298884 0.221307 0.470437 11.00000 0.04698 N2R 3 0.671180 0.431779 -0.272678 11.00000 0.03760 N2S 3 0.820137 0.424261 -0.098971 11.00000 0.03603 N2T 3 0.571545 0.247225 -0.075544 11.00000 0.04674 N2V 3 0.524559 0.535510 -0.197489 11.00000 0.10041 N2Y 3 0.593611 0.418980 0.033647 11.00000 0.05085 N2Z 3 0.948245 0.188306 0.084330 11.00000 0.03657 N3A 3 0.894206 0.383206 0.269196 11.00000 0.04666 AFIX 93 H3AA 2 0.896356 0.351004 0.264171 11.00000 -1.20000 H3AB 2 0.894635 0.394646 0.301827 11.00000 -1.20000 AFIX 0 N3B 3 0.741626 0.452924 0.061275 11.00000 0.04613 AFIX 93 H3BA 2 0.751850 0.439000 0.035174 11.00000 -1.20000 H3BB 2 0.729898 0.483849 0.057250 11.00000 -1.20000 AFIX 0 N3C 3 1.168733 0.321285 0.549363 11.00000 0.03654 AFIX 93 H3CA 2 1.188593 0.304601 0.533674 11.00000 -1.20000 H3CB 2 1.167441 0.311708 0.582024 11.00000 -1.20000 AFIX 0 N3D 3 1.160333 0.435508 0.302062 11.00000 0.03456 AFIX 93 H3DA 2 1.150929 0.423097 0.329443 11.00000 -1.20000 H3DB 2 1.170983 0.466676 0.303509 11.00000 -1.20000 AFIX 0 N3E 3 1.236682 0.477538 0.492120 11.00000 0.04768 AFIX 93 H3EA 2 1.253630 0.455321 0.478729 11.00000 -1.20000 H3EB 2 1.222695 0.504273 0.472360 11.00000 -1.20000 AFIX 0 N3F 3 1.372662 0.508506 0.711951 11.00000 0.08175 AFIX 93 H3FA 2 1.377365 0.478573 0.726893 11.00000 -1.20000 H3FB 2 1.368854 0.534224 0.731698 11.00000 -1.20000 AFIX 0 N3G 3 1.218555 0.261102 0.333712 11.00000 0.03915 AFIX 93 H3GA 2 1.198837 0.256933 0.355246 11.00000 -1.20000 H3GB 2 1.218977 0.237958 0.309360 11.00000 -1.20000 AFIX 0 N3H 3 0.567827 0.269547 -0.258798 11.00000 0.04237 AFIX 93 H3HA 2 0.578973 0.296889 -0.270500 11.00000 -1.20000 H3HB 2 0.585818 0.241557 -0.256840 11.00000 -1.20000 AFIX 0 N3I 3 1.065418 0.189347 0.212850 11.00000 0.04123 AFIX 93 H3IA 2 1.078421 0.216045 0.201908 11.00000 -1.20000 H3IB 2 1.078579 0.159836 0.209666 11.00000 -1.20000 AFIX 0 N3J 3 1.325731 0.276331 0.646901 11.00000 0.05937 N3K 3 1.014790 0.375313 0.087146 11.00000 0.03481 AFIX 93 H3KA 2 1.013953 0.343124 0.093032 11.00000 -1.20000 H3KB 2 1.013243 0.386399 0.054007 11.00000 -1.20000 AFIX 0 N3M 3 0.885080 0.340729 -0.001397 11.00000 0.04279 AFIX 93 H3MA 2 0.878503 0.361500 0.022261 11.00000 -1.20000 H3MB 2 0.911310 0.347150 -0.014621 11.00000 -1.20000 AFIX 0 N3N 3 0.400580 0.862377 0.276886 11.00000 0.07828 N3O 3 1.013025 0.357936 0.370432 11.00000 0.03701 AFIX 93 H3OA 2 1.023062 0.372588 0.344600 11.00000 -1.20000 H3OB 2 0.989373 0.372497 0.382944 11.00000 -1.20000 AFIX 0 N3P 3 1.391934 0.346703 0.493740 11.00000 0.05042 AFIX 93 H3PA 2 1.384041 0.372431 0.510921 11.00000 -1.20000 H3PB 2 1.420001 0.347997 0.482279 11.00000 -1.20000 AFIX 0 N3R 3 0.672454 0.483410 -0.120909 11.00000 0.05209 AFIX 93 H3RA 2 0.653660 0.466932 -0.103848 11.00000 -1.20000 H3RB 2 0.691608 0.509663 -0.104758 11.00000 -1.20000 AFIX 0 N3S 3 0.713780 0.308941 -0.168376 11.00000 0.04405 AFIX 93 H3SA 2 0.691400 0.297378 -0.152253 11.00000 -1.20000 H3SB 2 0.714034 0.295750 -0.200009 11.00000 -1.20000 AFIX 0 N3T 3 0.491720 0.381750 -0.097987 11.00000 0.04855 AFIX 93 H3TA 2 0.500491 0.405499 -0.117126 11.00000 -1.20000 H3TB 2 0.465471 0.386568 -0.084349 11.00000 -1.20000 AFIX 0 N3V 3 0.514984 0.491499 -0.353109 11.00000 0.11504 AFIX 93 H3VA 2 0.518632 0.511587 -0.378936 11.00000 -1.20000 H3VB 2 0.508861 0.459619 -0.360421 11.00000 -1.20000 AFIX 0 N3Y 3 0.670047 0.284292 0.049308 11.00000 0.03657 AFIX 93 H3YA 2 0.685927 0.277266 0.024835 11.00000 -1.20000 H3YB 2 0.670443 0.262448 0.075260 11.00000 -1.20000 AFIX 0 N3Z 3 0.825898 0.211889 0.150048 11.00000 0.03709 AFIX 93 H3ZA 2 0.819666 0.241562 0.161122 11.00000 -1.20000 H3ZB 2 0.806185 0.186310 0.153195 11.00000 -1.20000 AFIX 0 N4N 3 0.095467 0.897476 0.073794 11.00000 0.04778 N5N 3 0.167773 0.564521 0.278548 11.00000 0.04816 N6N 3 0.018249 0.603739 0.059504 11.00000 0.06241 N7N 3 0.201170 0.194424 0.202470 11.00000 0.06139 N8N 3 0.069138 0.061363 0.160861 11.00000 0.05913 O1A 4 0.887021 0.413310 0.085326 11.00000 0.03733 O1B 4 0.785971 0.309483 0.172283 11.00000 0.03958 O1C 4 1.117588 0.429508 0.396412 11.00000 0.03146 O1D 4 1.120708 0.286122 0.204500 11.00000 0.03362 O1E 4 1.277625 0.383461 0.656733 11.00000 0.04894 O1F 4 1.378215 0.439476 0.548135 11.00000 0.05163 O1G 4 1.278130 0.414001 0.421234 11.00000 0.04328 O1H 4 0.420957 0.350540 -0.234887 11.00000 0.09904 O1I 4 0.941343 0.282944 0.265048 11.00000 0.03194 O1J 4 0.479607 0.349857 -0.374056 11.00000 0.06255 O1K 4 1.024307 0.401423 0.270085 11.00000 0.02179 O1M 4 0.744355 0.235095 -0.000054 11.00000 0.04048 O1N 4 0.737632 0.202464 0.213594 11.00000 0.13082 O1O 4 1.129521 0.225731 0.372516 11.00000 0.04664 O1P 4 1.241046 0.262522 0.505129 11.00000 0.04415 O1R 4 0.608749 0.373922 -0.270619 11.00000 0.04879 O1S 4 0.783547 0.426427 -0.028050 11.00000 0.04554 O1T 4 0.625723 0.278771 -0.121712 11.00000 0.05101 O1V 4 0.513352 0.456030 -0.176730 11.00000 0.09571 O1Y 4 0.619722 0.435107 -0.041761 11.00000 0.04443 O1Z 4 0.969184 0.272776 0.098296 11.00000 0.04108 O2N 4 0.666131 0.244476 0.202062 11.00000 0.09486 O3N 4 0.677126 0.208278 0.133082 11.00000 0.13198 O4N 4 0.467083 0.373443 0.028473 11.00000 0.08329 O5N 4 0.385407 0.392113 0.028633 11.00000 0.10453 O6N 4 0.404312 0.395921 -0.051704 11.00000 0.08800 O7N 4 0.441188 0.841234 0.315455 11.00000 0.09062 O8N 4 0.389159 0.906512 0.287859 11.00000 0.08874 O9N 4 0.381252 0.842007 0.230453 11.00000 0.10441 O10N 4 0.127490 0.888114 0.124050 11.00000 0.05724 O11N 4 0.115895 0.899370 0.035074 11.00000 0.06532 O12N 4 0.044631 0.902961 0.061069 11.00000 0.06692 O13N 4 0.203037 0.536335 0.315783 11.00000 0.04337 O14N 4 0.170751 0.611615 0.286568 11.00000 0.06267 O15N 4 0.133945 0.546933 0.235127 11.00000 0.05446 O16N 4 0.035413 0.593675 0.111199 11.00000 0.08744 O17N 4 -0.005129 0.570388 0.025064 11.00000 0.08084 O18N 4 0.026127 0.647150 0.044042 11.00000 0.04909 O19N 4 0.234564 0.222092 0.193966 11.00000 0.05767 O20N 4 0.205887 0.179751 0.253198 11.00000 0.06136 O21N 4 0.159495 0.177637 0.161760 11.00000 0.05400 O22N 4 0.094874 0.079583 0.209104 11.00000 0.05796 O23N 4 0.024224 0.081120 0.131544 11.00000 0.07248 O24N 4 0.084617 0.022061 0.141705 11.00000 0.05052 HKLF 4 REM ASD in P2(1)/c REM R1 = 0.0756 for 6513 Fo > 4sig(Fo) and 0.1623 for all 12330 data REM 959 parameters refined using 0 restraints END WGHT 0.0764 256.8733 REM Highest difference peak 1.227, deepest hole -0.970, 1-sigma level 0.149 Q1 1 0.6952 0.3122 -0.0444 11.00000 0.05 1.23 Q2 1 0.9913 0.3354 0.2540 11.00000 0.05 1.09 Q3 1 0.4966 0.3566 -0.2532 11.00000 0.05 1.07 Q4 1 1.2837 0.4156 0.5372 11.00000 0.05 1.06 Q5 1 1.0848 0.3184 0.3421 11.00000 0.05 1.02 Q6 1 0.7421 0.2192 0.2429 11.00000 0.05 0.98 Q7 1 0.7936 0.3774 0.0604 11.00000 0.05 0.98 Q8 1 1.3185 0.3123 0.6501 11.00000 0.05 0.93 Q9 1 1.3140 0.3794 0.5126 11.00000 0.05 0.93 Q10 1 0.6870 0.4099 -0.0464 11.00000 0.05 0.91 ; _shelx_res_checksum 49462 _shelx_fab_file ; -23 0 6 -1.9847 0.3240 -23 0 8 -6.9854 0.3202 -23 0 10 8.9326 1.1763 -23 1 5 5.7419 -0.4688 -23 1 6 3.1283 0.4946 -23 1 7 10.3428 -0.3317 -23 1 8 4.9526 -0.1813 -23 1 9 3.3795 -0.3380 -23 1 10 -6.0399 -1.2477 -23 2 6 3.0678 0.1011 -23 2 7 -3.4340 0.4391 -23 2 8 3.6082 -0.0961 -23 2 9 -8.2918 0.6909 -23 2 10 -1.5348 0.4137 -23 3 7 -6.8303 -0.2927 -23 3 8 7.3443 0.4946 -23 3 9 0.1967 -0.4971 -22 0 2 -9.9034 0.8266 -22 0 4 -18.2711 0.0189 -22 0 6 -6.1677 -0.3862 -22 0 8 1.9844 -1.0468 -22 0 10 2.2316 -1.3269 -22 0 12 22.0730 0.0673 -22 0 14 19.2978 0.4393 -22 1 1 0.9596 0.2428 -22 1 2 1.4448 -0.6646 -22 1 3 -4.4036 -0.0824 -22 1 4 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3 8.4603 0.1570 16 11 4 14.7056 -0.2523 16 11 5 -4.8163 -0.1040 16 11 6 -3.5324 0.0074 16 12 0 -8.6878 0.2852 16 12 1 21.5737 -0.2444 16 12 2 -9.7690 0.1386 16 12 3 -14.8986 -0.3788 16 12 4 -3.7802 0.1657 16 12 5 -5.7280 -0.5211 16 13 0 -12.8301 0.0952 16 13 1 -4.0537 -0.3618 16 13 2 10.1342 -0.0585 16 13 3 -14.0263 -0.0879 16 13 4 8.6365 -0.2567 16 14 0 -6.3733 0.3977 16 14 1 -6.8848 -0.1794 16 14 2 3.9101 -0.6247 16 14 3 -17.0048 -0.4924 16 15 0 -9.9589 -0.3528 16 15 1 1.6589 -0.7791 16 15 2 -3.7437 0.1309 16 16 0 3.0618 -0.0483 17 0 0 16.0406 0.1394 17 0 2 6.9788 0.1669 17 0 4 -2.6268 -0.4378 17 0 6 9.4575 -0.2463 17 0 8 1.6260 0.0056 17 1 0 -5.1561 -0.1533 17 1 1 -7.0272 -0.2910 17 1 2 2.6405 -0.0200 17 1 3 -11.1270 -1.2065 17 1 4 2.0029 0.4790 17 1 5 -1.3780 -0.7088 17 1 6 -7.6001 -0.8274 17 1 7 5.0257 0.0536 17 1 8 -2.5809 -0.5216 17 2 0 5.9734 -0.1097 17 2 1 -0.1879 0.0785 17 2 2 3.7156 0.1661 17 2 3 -4.7967 -1.1913 17 2 4 -6.3459 1.0456 17 2 5 3.2018 -0.7628 17 2 6 -3.4532 -0.6037 17 2 7 10.4817 -0.0721 17 2 8 3.7261 -0.6189 17 3 0 -11.0203 -0.0964 17 3 1 -3.7535 -0.6114 17 3 2 0.0839 0.1445 17 3 3 -1.3271 -1.8091 17 3 4 -2.4691 0.1112 17 3 5 -6.2987 -1.5252 17 3 6 -0.9223 -0.4869 17 3 7 -12.0696 0.3698 17 3 8 5.3974 -0.2615 17 4 0 2.3828 0.3636 17 4 1 -4.6024 -0.9911 17 4 2 -4.5265 0.3163 17 4 3 -9.8848 -0.6575 17 4 4 1.8278 0.6995 17 4 5 5.9595 -0.1397 17 4 6 -5.9872 0.3915 17 4 7 0.2612 0.4277 17 4 8 2.4572 -0.1589 17 5 0 -13.9323 -0.0137 17 5 1 4.3232 -0.1823 17 5 2 -4.8218 0.1696 17 5 3 10.5687 0.0277 17 5 4 0.1825 -0.0123 17 5 5 0.2818 -0.4966 17 5 6 8.6024 0.6537 17 5 7 8.2339 -0.3427 17 5 8 26.5067 0.2881 17 6 0 7.8354 0.5026 17 6 1 6.9892 -0.2730 17 6 2 2.7150 0.4742 17 6 3 -12.1297 0.3541 17 6 4 15.7714 0.0436 17 6 5 0.2948 0.4027 17 6 6 6.9952 0.5304 17 6 7 -5.6744 0.0208 17 7 0 -3.0416 -0.1931 17 7 1 4.2389 -0.0987 17 7 2 -0.7206 0.1576 17 7 3 1.1041 0.3217 17 7 4 10.1861 -0.0366 17 7 5 12.2121 0.3561 17 7 6 3.5311 0.3347 17 7 7 11.2804 -0.4968 17 8 0 -15.2740 0.1652 17 8 1 12.1229 -0.0605 17 8 2 5.3988 0.2127 17 8 3 8.1673 -0.1125 17 8 4 10.1273 -0.1225 17 8 5 -7.7175 0.1372 17 8 6 2.4810 0.3582 17 9 0 13.5579 -0.1085 17 9 1 3.3142 -0.2972 17 9 2 0.7306 0.0022 17 9 3 -16.2595 -0.0183 17 9 4 7.1597 -0.0670 17 9 5 0.9476 0.5149 17 9 6 8.5380 -0.1108 17 10 0 -28.5878 -0.2047 17 10 1 -0.4523 -0.1514 17 10 2 -4.0052 0.2978 17 10 3 10.5107 -0.1902 17 10 4 4.0071 0.1534 17 10 5 -1.7564 -0.2121 17 11 0 3.1939 0.4127 17 11 1 10.6023 -0.2885 17 11 2 6.5125 0.2355 17 11 3 -7.5861 -0.2449 17 11 4 2.5351 0.4720 17 12 0 2.8708 -0.2765 17 12 1 -7.6005 0.2285 17 12 2 4.4560 0.5156 17 12 3 -3.6246 0.6468 17 12 4 -2.0969 0.2677 17 13 0 0.0506 0.6266 17 13 1 4.3073 0.3106 17 13 2 8.7687 0.4293 17 13 3 13.0358 -0.1190 17 14 0 13.5379 -0.2237 17 14 1 -0.9209 0.5618 18 0 0 -9.2740 0.1626 18 0 2 12.0748 1.4637 18 0 4 5.7754 1.2705 18 0 6 -14.2037 0.0901 18 1 0 0.4556 0.3069 18 1 1 7.7256 -0.4300 18 1 2 -6.0882 1.6045 18 1 3 -1.2078 -0.6170 18 1 4 -0.3755 1.7853 18 1 5 0.2552 0.1447 18 1 6 3.0982 0.0251 18 1 7 0.6488 -0.1575 18 2 0 -1.0488 1.3638 18 2 1 8.7873 -0.3773 18 2 2 5.5757 0.9514 18 2 3 5.7155 -0.4472 18 2 4 6.3289 -0.1694 18 2 5 8.4525 -0.6198 18 2 6 2.7991 -0.3570 18 2 7 1.5692 -0.0082 18 3 0 -2.8257 0.0898 18 3 1 5.4591 -0.3957 18 3 2 -13.5117 -0.4100 18 3 3 1.9143 -0.0213 18 3 4 -0.6609 -0.1454 18 3 5 -0.5653 -0.7035 18 3 6 -4.7987 0.5372 18 3 7 -7.8031 -0.6166 18 4 0 0.6076 -0.0996 18 4 1 8.1444 0.0481 18 4 2 -2.9588 -0.3519 18 4 3 0.8835 0.6196 18 4 4 3.6497 -0.4531 18 4 5 -8.0424 -0.6582 18 4 6 7.9518 0.1169 18 5 0 -7.2762 -0.1914 18 5 1 -1.2131 -0.2712 18 5 2 -4.5558 -0.7845 18 5 3 -7.8487 -0.1555 18 5 4 -6.9233 -0.8818 18 5 5 -9.9654 -0.0974 18 5 6 -12.6195 0.0896 18 6 0 -4.8470 -0.6481 18 6 1 -2.1301 0.4160 18 6 2 -10.8659 -0.1713 18 6 3 -5.5156 0.0743 18 6 4 -4.6433 0.1102 18 6 5 -6.7779 0.1236 18 6 6 -0.4497 0.3633 18 7 0 -10.0298 -0.2072 18 7 1 -12.9737 0.0313 18 7 2 1.7157 -0.0326 18 7 3 -1.6255 -0.1730 18 7 4 -5.3163 -0.3132 18 7 5 -15.6634 0.2079 18 8 0 6.4060 0.1614 18 8 1 3.8004 0.4478 18 8 2 -7.0467 0.0647 18 8 3 -4.8687 0.0290 18 8 4 -6.5181 0.4294 18 8 5 4.4721 0.3710 18 9 0 -9.3107 -0.3119 18 9 1 -12.4910 0.3366 18 9 2 -4.4946 0.1091 18 9 3 6.2165 -0.2731 18 9 4 2.5141 0.0825 18 10 0 8.9095 0.1455 18 10 1 2.1854 0.0570 18 10 2 7.7954 -0.4928 18 10 3 2.2979 -0.2240 18 10 4 -1.0214 0.0024 18 11 0 4.8473 -0.6651 18 11 1 -6.3965 0.1135 18 11 2 -3.7164 -0.4610 18 11 3 5.9728 -0.2548 18 12 0 -1.0751 -0.4041 18 12 1 -7.8588 -0.0109 18 12 2 -1.6585 -0.4589 18 13 0 8.7532 -0.6714 19 0 0 -6.5315 -0.1459 19 0 2 -14.0465 0.1247 19 0 4 -12.3420 0.2359 19 1 0 5.5394 0.4653 19 1 1 6.6745 0.9473 19 1 2 -3.6678 0.0738 19 1 3 6.1629 1.2389 19 1 4 -4.0666 0.4500 19 1 5 4.9348 -0.0497 19 2 0 -4.3425 -0.0800 19 2 1 4.0589 0.9329 19 2 2 -8.3353 -1.0468 19 2 3 2.7577 0.7630 19 2 4 -4.9142 0.3633 19 2 5 -10.9949 0.0574 19 3 0 10.3694 -0.2502 19 3 1 2.8847 1.5532 19 3 2 0.4720 -0.2070 19 3 3 3.6462 1.8325 19 3 4 -2.5893 0.1464 19 3 5 -0.4242 0.3198 19 4 0 2.2425 -0.2345 19 4 1 0.0115 0.4006 19 4 2 6.9643 -0.3688 19 4 3 6.0328 -0.2023 19 4 4 3.2973 -0.3465 19 4 5 4.4161 -0.2323 19 5 0 13.9924 -0.2252 19 5 1 -3.1899 0.4548 19 5 2 4.7174 -0.1173 19 5 3 4.0536 -0.0209 19 5 4 4.1715 -0.4161 19 5 5 5.4460 0.3092 19 6 0 0.5857 -0.1194 19 6 1 -2.8961 -0.2734 19 6 2 10.1750 -0.1830 19 6 3 11.5724 -0.1318 19 6 4 4.5888 -0.8550 19 7 0 12.2826 -0.1251 19 7 1 4.9487 -0.2170 19 7 2 1.3591 -0.3924 19 7 3 -4.5855 -0.1976 19 7 4 -2.8585 0.2834 19 8 0 -1.9145 0.0369 19 8 1 -4.9648 0.1205 19 8 2 0.6831 -0.1313 19 8 3 3.8334 0.1812 19 9 0 0.1219 0.0571 19 9 1 0.3188 -0.2046 19 9 2 -0.7319 -0.1959 19 10 0 8.1250 0.2276 19 10 1 -0.3760 0.3826 19 10 2 0.0302 0.1640 19 11 0 -3.9004 0.2500 20 0 0 3.9555 -1.1173 20 0 2 -4.1620 -1.4491 20 0 4 6.0048 -0.1613 20 1 0 -3.2253 -1.2911 20 1 1 -1.7918 0.4130 20 1 2 4.1879 -2.6610 20 1 3 7.0801 -0.2092 20 1 4 7.3783 -0.4813 20 2 0 3.4248 -0.9731 20 2 1 -7.1675 0.1143 20 2 2 2.1352 -0.2801 20 2 3 -4.3766 0.4016 20 3 0 -0.9847 0.1889 20 3 1 -7.6658 -0.4054 20 3 2 8.5824 0.5798 20 3 3 -1.9280 0.3305 20 4 0 2.4088 0.1268 20 4 1 -5.5051 0.1210 20 4 2 -2.1889 0.2310 20 4 3 -10.8181 0.6885 20 5 0 -4.7628 0.8172 20 5 1 -3.4646 -0.0140 20 5 2 6.7375 1.1423 20 5 3 -4.6364 0.5202 20 6 0 2.6753 -0.0955 20 6 1 4.1410 -0.0101 20 6 2 -6.6079 -0.0329 20 7 0 -8.7491 0.5123 20 7 1 3.1355 0.4318 20 7 2 3.8318 0.1314 20 8 0 1.0947 -0.3424 20 8 1 -3.1557 -0.4799 20 9 0 2.3582 0.1092 21 0 0 -0.2099 0.6913 21 0 2 5.1144 -0.2357 21 1 0 0.2327 0.7953 21 1 1 -4.0192 -0.7811 21 1 2 2.5857 0.6170 21 2 0 -1.9694 0.2136 21 2 1 -2.8838 -0.8618 21 3 0 -3.9498 -0.0943 21 3 1 -0.5451 -1.1381 21 4 0 -7.0766 0.0910 21 4 1 6.0930 -0.4928 21 5 0 -5.7357 -0.7633 21 6 0 -0.5323 0.3740 0 0 0 0.0 0.0 ; _shelx_fab_checksum 27579 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Ag1 Ag 0.89405(7) 0.31885(6) 0.15484(7) 0.0360(5) Uani 1 1 d . Ag2 Ag 1.01541(7) 0.30856(6) 0.20237(7) 0.0342(5) Uani 1 1 d . Ag3 Ag 1.10452(7) 0.32612(6) 0.31139(7) 0.0331(5) Uani 1 1 d . Ag4 Ag 1.29019(7) 0.36843(7) 0.54068(7) 0.0407(6) Uani 1 1 d . Ag5 Ag 0.69287(7) 0.35441(7) -0.05228(7) 0.0404(6) Uani 1 1 d . Ag6 Ag 1.19371(7) 0.34519(7) 0.42727(7) 0.0363(5) Uani 1 1 d . Ag7 Ag 0.78970(7) 0.33647(7) 0.05721(7) 0.0366(5) Uani 1 1 d . Ag8 Ag 0.59246(7) 0.38431(7) -0.15582(8) 0.0516(6) Uani 1 1 d . Ag9 Ag 1.38546(8) 0.39241(8) 0.65460(9) 0.0617(7) Uani 1 1 d . Ag10 Ag 0.50694(8) 0.38932(8) -0.27491(10) 0.0800(8) Uani 1 1 d . C1A C 0.8731(8) 0.5147(8) 0.0897(9) 0.038(6) Uiso 1 1 d . H1AA H 0.8653 0.5515 0.0950 0.057 Uiso 1 1 d GR H1AB H 0.8427 0.5043 0.0543 0.057 Uiso 1 1 d GR H1AC H 0.9087 0.5152 0.0813 0.057 Uiso 1 1 d GR C1B C 0.7519(10) 0.3474(9) 0.2558(10) 0.057(8) Uiso 1 1 d . H1BA H 0.7901 0.3475 0.2829 0.085 Uiso 1 1 d GR H1BB H 0.7408 0.3115 0.2478 0.085 Uiso 1 1 d GR H1BC H 0.7282 0.3629 0.2746 0.085 Uiso 1 1 d GR C1C C 1.0576(9) 0.4921(8) 0.4399(9) 0.044(7) Uiso 1 1 d . H1CA H 1.0213 0.4848 0.4084 0.065 Uiso 1 1 d GR H1CB H 1.0784 0.5134 0.4198 0.065 Uiso 1 1 d GR H1CC H 1.0492 0.5168 0.4669 0.065 Uiso 1 1 d GR C1D C 1.1552(9) 0.3157(8) 0.1177(9) 0.045(7) Uiso 1 1 d . H1DA H 1.1173 0.3147 0.0915 0.068 Uiso 1 1 d GR H1DB H 1.1670 0.2818 0.1309 0.068 Uiso 1 1 d GR H1DC H 1.1789 0.3289 0.0981 0.068 Uiso 1 1 d GR C1E C 1.2253(10) 0.4483(9) 0.7068(10) 0.060(8) Uiso 1 1 d . H1EA H 1.1984 0.4716 0.7122 0.090 Uiso 1 1 d GR H1EB H 1.2612 0.4545 0.7358 0.090 Uiso 1 1 d GR H1EC H 1.2140 0.4139 0.7109 0.090 Uiso 1 1 d GR C1F C 1.3715(12) 0.5270(11) 0.4923(12) 0.103(11) Uiso 1 1 d . H1FA H 1.4076 0.5154 0.4940 0.154 Uiso 1 1 d GR H1FB H 1.3652 0.5608 0.4767 0.154 Uiso 1 1 d GR H1FC H 1.3434 0.5045 0.4681 0.154 Uiso 1 1 d GR C1G C 1.3431(10) 0.4353(9) 0.3595(10) 0.065(8) Uiso 1 1 d . H1GA H 1.3752 0.4336 0.3958 0.097 Uiso 1 1 d GR H1GB H 1.3222 0.4663 0.3609 0.097 Uiso 1 1 d GR H1GC H 1.3581 0.4402 0.3284 0.097 Uiso 1 1 d GR C1H C 0.3909(15) 0.2705(14) -0.1914(15) 0.150(15) Uiso 1 1 d . H1HA H 0.3870 0.2373 -0.1738 0.224 Uiso 1 1 d GR H1HB H 0.3504 0.2778 -0.2245 0.224 Uiso 1 1 d GR H1HC H 0.3799 0.3008 -0.1646 0.224 Uiso 1 1 d GR C1I C 0.9006(9) 0.2030(8) 0.3064(9) 0.047(7) Uiso 1 1 d . H1IA H 0.8934 0.1705 0.3209 0.070 Uiso 1 1 d GR H1IB H 0.8665 0.2146 0.2773 0.070 Uiso 1 1 d GR H1IC H 0.9115 0.2273 0.3378 0.070 Uiso 1 1 d GR C1J C 0.5191(10) 0.2657(10) -0.4063(11) 0.077(9) Uiso 1 1 d . H1JA H 0.5291 0.2314 -0.4119 0.115 Uiso 1 1 d GR H1JB H 0.5482 0.2807 -0.3745 0.115 Uiso 1 1 d GR H1JC H 0.5143 0.2852 -0.4405 0.115 Uiso 1 1 d GR C1K C 1.0323(8) 0.5030(7) 0.2681(8) 0.030(6) Uiso 1 1 d . H1KA H 1.0454 0.5359 0.2612 0.046 Uiso 1 1 d GR H1KB H 1.0582 0.4885 0.3028 0.046 Uiso 1 1 d GR H1KC H 0.9967 0.5070 0.2726 0.046 Uiso 1 1 d GR C1M C 0.7634(9) 0.1670(8) -0.0705(10) 0.049(7) Uiso 1 1 d . H1MA H 0.7246 0.1767 -0.0960 0.074 Uiso 1 1 d GR H1MB H 0.7597 0.1477 -0.0374 0.074 Uiso 1 1 d GR H1MC H 0.7751 0.1392 -0.0923 0.074 Uiso 1 1 d GR C1O C 1.1008(10) 0.1714(9) 0.4495(10) 0.063(8) Uiso 1 1 d . H1OA H 1.1413 0.1684 0.4686 0.094 Uiso 1 1 d GR H1OB H 1.0927 0.1466 0.4170 0.094 Uiso 1 1 d GR H1OC H 1.0829 0.1610 0.4762 0.094 Uiso 1 1 d GR C1P C 1.2651(11) 0.1761(10) 0.4640(11) 0.082(9) Uiso 1 1 d . H1PA H 1.2776 0.1489 0.4448 0.123 Uiso 1 1 d GR H1PB H 1.2256 0.1824 0.4412 0.123 Uiso 1 1 d GR H1PC H 1.2674 0.1639 0.5018 0.123 Uiso 1 1 d GR C1R C 0.6689(10) 0.4151(9) -0.3286(10) 0.062(8) Uiso 1 1 d . H1RA H 0.6723 0.4451 -0.3503 0.093 Uiso 1 1 d GR H1RB H 0.6344 0.3975 -0.3515 0.093 Uiso 1 1 d GR H1RC H 0.6992 0.3911 -0.3269 0.093 Uiso 1 1 d GR C1S C 0.8571(9) 0.4656(8) -0.0717(10) 0.055(7) Uiso 1 1 d . H1SA H 0.8881 0.4533 -0.0379 0.083 Uiso 1 1 d GR H1SB H 0.8384 0.4934 -0.0588 0.083 Uiso 1 1 d GR H1SC H 0.8745 0.4821 -0.0976 0.083 Uiso 1 1 d GR C1T C 0.5996(10) 0.1992(9) -0.0702(11) 0.070(8) Uiso 1 1 d . H1TA H 0.5836 0.1745 -0.0515 0.105 Uiso 1 1 d GR H1TB H 0.6387 0.2030 -0.0475 0.105 Uiso 1 1 d GR H1TC H 0.5962 0.1866 -0.1079 0.105 Uiso 1 1 d GR C1V C 0.5288(16) 0.5507(15) -0.1378(17) 0.172(17) Uiso 1 1 d . H1VA H 0.5678 0.5510 -0.1116 0.257 Uiso 1 1 d GR H1VB H 0.5088 0.5252 -0.1223 0.257 Uiso 1 1 d GR H1VC H 0.5127 0.5842 -0.1352 0.257 Uiso 1 1 d GR C1Y C 0.5675(11) 0.4687(10) 0.0279(11) 0.081(9) Uiso 1 1 d . H1YA H 0.5422 0.4799 -0.0127 0.121 Uiso 1 1 d GR H1YB H 0.5931 0.4992 0.0407 0.121 Uiso 1 1 d GR H1YC H 0.5428 0.4716 0.0522 0.121 Uiso 1 1 d GR C1Z C 0.9922(9) 0.1822(8) 0.0620(10) 0.054(7) Uiso 1 1 d . H1ZA H 0.9909 0.1483 0.0470 0.081 Uiso 1 1 d GR H1ZB H 1.0278 0.1877 0.0918 0.081 Uiso 1 1 d GR H1ZC H 0.9878 0.2065 0.0317 0.081 Uiso 1 1 d GR C2A C 0.8786(9) 0.4981(9) 0.1896(10) 0.043(7) Uiso 1 1 d . H2A H 0.8766 0.5330 0.1950 0.051 Uiso 1 1 calc R C2B C 0.7274(9) 0.4235(9) 0.1964(10) 0.054(7) Uiso 1 1 d . H2B H 0.7159 0.4384 0.2244 0.064 Uiso 1 1 calc R C2C C 1.0848(8) 0.4326(8) 0.5217(9) 0.036(6) Uiso 1 1 d . H2C H 1.0650 0.4524 0.5389 0.043 Uiso 1 1 calc R C2D C 1.1756(9) 0.3976(8) 0.1705(10) 0.045(7) Uiso 1 1 d . H2D H 1.1861 0.4109 0.1411 0.054 Uiso 1 1 calc R C2E C 1.2055(9) 0.4982(8) 0.6193(9) 0.040(7) Uiso 1 1 d . H2E H 1.1867 0.5210 0.6347 0.048 Uiso 1 1 calc R C2F C 1.3658(10) 0.5667(10) 0.5815(12) 0.066(8) Uiso 1 1 d . H2F H 1.3620 0.5986 0.5644 0.079 Uiso 1 1 calc R C2G C 1.3074(9) 0.3556(9) 0.3093(10) 0.052(7) Uiso 1 1 d . H2G H 1.3281 0.3628 0.2861 0.062 Uiso 1 1 calc R C2H C 0.4678(12) 0.2237(11) -0.2070(12) 0.079(9) Uiso 1 1 d . H2H H 0.4594 0.1945 -0.1904 0.095 Uiso 1 1 calc R C2I C 0.9663(9) 0.1524(9) 0.2753(9) 0.046(7) Uiso 1 1 d . H2I H 0.9530 0.1235 0.2880 0.055 Uiso 1 1 calc R C2J C 1.4372(10) 0.2255(10) 0.6066(10) 0.058(8) Uiso 1 1 d . H2J H 1.4496 0.1945 0.5976 0.070 Uiso 1 1 calc R C2K C 1.0253(8) 0.4896(8) 0.1667(9) 0.035(6) Uiso 1 1 d . H2K H 1.0254 0.5247 0.1622 0.041 Uiso 1 1 calc R C2M C 0.8423(9) 0.2224(8) -0.0689(9) 0.039(6) Uiso 1 1 d . H2M H 0.8526 0.1989 -0.0914 0.047 Uiso 1 1 calc R C2O C 1.0408(9) 0.2418(9) 0.4516(10) 0.050(7) Uiso 1 1 d . H2O H 1.0312 0.2248 0.4797 0.061 Uiso 1 1 calc R C2P C 1.3419(9) 0.2234(9) 0.4516(10) 0.050(7) Uiso 1 1 d . H2P H 1.3494 0.1949 0.4334 0.060 Uiso 1 1 calc R C2R C 0.7032(9) 0.4731(8) -0.2485(9) 0.038(6) Uiso 1 1 d . H2R H 0.7234 0.4893 -0.2682 0.046 Uiso 1 1 calc R C2S C 0.8206(9) 0.4010(8) -0.1477(10) 0.047(7) Uiso 1 1 d . H2S H 0.8456 0.4122 -0.1648 0.056 Uiso 1 1 calc R C2T C 0.5321(9) 0.2558(9) -0.0524(10) 0.051(7) Uiso 1 1 d . H2T H 0.5232 0.2294 -0.0322 0.061 Uiso 1 1 calc R C2V C 0.5299(14) 0.5697(15) -0.2346(17) 0.129(13) Uiso 1 1 d . H2V H 0.5352 0.6035 -0.2228 0.155 Uiso 1 1 calc R C2Y C 0.5928(8) 0.3862(8) 0.0767(9) 0.038(6) Uiso 1 1 d . H2Y H 0.5739 0.3955 0.1012 0.045 Uiso 1 1 calc R C2Z C 0.9157(9) 0.1499(8) 0.0902(9) 0.041(7) Uiso 1 1 d . H2Z H 0.9227 0.1175 0.0792 0.049 Uiso 1 1 calc R C3A C 0.8814(7) 0.4661(7) 0.2328(9) 0.025(6) Uiso 1 1 d . H3A H 0.8774 0.4784 0.2663 0.030 Uiso 1 1 calc R C3B C 0.7246(8) 0.4502(8) 0.1489(9) 0.039(6) Uiso 1 1 d . H3B H 0.7104 0.4832 0.1434 0.047 Uiso 1 1 calc R C3C C 1.1099(8) 0.3923(8) 0.5485(10) 0.039(6) Uiso 1 1 d . H3C H 1.1080 0.3836 0.5841 0.046 Uiso 1 1 calc R C3D C 1.1766(8) 0.4270(8) 0.2136(8) 0.026(6) Uiso 1 1 d . H3D H 1.1889 0.4605 0.2154 0.032 Uiso 1 1 calc R C3E C 1.2090(9) 0.5084(8) 0.5692(10) 0.041(7) Uiso 1 1 d . H3E H 1.1967 0.5395 0.5513 0.049 Uiso 1 1 calc R C3F C 1.3677(11) 0.5630(11) 0.6346(12) 0.076(9) Uiso 1 1 d . H3F H 1.3667 0.5919 0.6558 0.091 Uiso 1 1 calc R C3G C 1.2783(8) 0.3130(8) 0.2993(9) 0.041(7) Uiso 1 1 d . H3G H 1.2775 0.2912 0.2695 0.050 Uiso 1 1 calc R C3H C 0.5115(12) 0.2214(11) -0.2263(12) 0.085(10) Uiso 1 1 d . H3H H 0.5307 0.1916 -0.2277 0.102 Uiso 1 1 calc R C3I C 1.0050(9) 0.1472(8) 0.2520(9) 0.038(6) Uiso 1 1 d . H3I H 1.0188 0.1155 0.2470 0.046 Uiso 1 1 calc R C3J C 1.3901(10) 0.2261(10) 0.6187(10) 0.061(8) Uiso 1 1 d . H3J H 1.3697 0.1965 0.6167 0.073 Uiso 1 1 calc R C3K C 1.0229(8) 0.4599(8) 0.1227(9) 0.033(6) Uiso 1 1 d . H3K H 1.0242 0.4738 0.0887 0.039 Uiso 1 1 calc R C3M C 0.8713(8) 0.2652(7) -0.0537(9) 0.031(6) Uiso 1 1 d . H3M H 0.9007 0.2725 -0.0662 0.037 Uiso 1 1 calc R C3O C 1.0182(8) 0.2876(8) 0.4314(9) 0.034(6) Uiso 1 1 d . H3O H 0.9920 0.3019 0.4450 0.041 Uiso 1 1 calc R C3P C 1.3737(10) 0.2629(8) 0.4572(10) 0.048(7) Uiso 1 1 d . H3P H 1.4031 0.2627 0.4433 0.057 Uiso 1 1 calc R C3R C 0.7061(9) 0.4902(8) -0.1982(10) 0.044(7) Uiso 1 1 d . H3R H 0.7305 0.5165 -0.1808 0.052 Uiso 1 1 calc R C3S C 0.7869(9) 0.3631(8) -0.1714(10) 0.046(7) Uiso 1 1 d . H3S H 0.7879 0.3471 -0.2044 0.055 Uiso 1 1 calc R C3T C 0.5055(9) 0.2989(8) -0.0567(10) 0.047(7) Uiso 1 1 d . H3T H 0.4794 0.3036 -0.0389 0.057 Uiso 1 1 calc R C3V C 0.5284(12) 0.5592(12) -0.2854(14) 0.096(11) Uiso 1 1 d . H3V H 0.5335 0.5841 -0.3098 0.116 Uiso 1 1 calc R C3Y C 0.6181(8) 0.3423(8) 0.0837(9) 0.035(6) Uiso 1 1 d . H3Y H 0.6177 0.3206 0.1133 0.042 Uiso 1 1 calc R C3Z C 0.8746(9) 0.1551(8) 0.1104(9) 0.042(7) Uiso 1 1 d . H3Z H 0.8526 0.1277 0.1131 0.050 Uiso 1 1 calc R C4A C 0.8903(8) 0.4147(7) 0.2273(8) 0.020(5) Uiso 1 1 d . C4B C 0.7439(9) 0.4269(8) 0.1074(10) 0.037(6) Uiso 1 1 d . C4D C 1.1584(8) 0.4068(8) 0.2580(9) 0.028(6) Uiso 1 1 d . C4E C 1.2322(8) 0.4707(8) 0.5420(10) 0.034(6) Uiso 1 1 d . C4F C 1.3713(10) 0.5150(10) 0.6586(12) 0.059(8) Uiso 1 1 d . C4G C 1.2473(8) 0.3018(8) 0.3379(9) 0.030(6) Uiso 1 1 d . C4H C 0.5244(10) 0.2705(9) -0.2443(10) 0.049(7) Uiso 1 1 d . C4I C 1.0248(8) 0.1937(8) 0.2348(9) 0.027(6) Uiso 1 1 d . C4J C 1.3718(10) 0.2733(9) 0.6347(10) 0.049(7) Uiso 1 1 d . C4K C 1.0184(8) 0.4072(8) 0.1283(9) 0.034(6) Uiso 1 1 d . C4M C 0.8557(8) 0.3000(8) -0.0170(9) 0.030(6) Uiso 1 1 d . C4O C 1.0338(9) 0.3133(8) 0.3908(9) 0.034(6) Uiso 1 1 d . C4P C 1.3623(9) 0.3070(8) 0.4853(9) 0.036(6) Uiso 1 1 d . C4R C 0.6719(9) 0.4688(8) -0.1706(10) 0.043(7) Uiso 1 1 d . C4S C 0.7484(9) 0.3477(9) -0.1441(10) 0.045(7) Uiso 1 1 d . C4T C 0.5182(9) 0.3385(8) -0.0897(9) 0.039(7) Uiso 1 1 d . C4V C 0.5188(11) 0.5097(11) -0.3020(13) 0.070(9) Uiso 1 1 d . C4Y C 0.6453(9) 0.3282(8) 0.0471(10) 0.039(7) Uiso 1 1 d . C4Z C 0.8658(9) 0.2056(8) 0.1282(9) 0.039(6) Uiso 1 1 d . C5A C 0.8860(7) 0.4297(7) 0.1315(8) 0.014(5) Uiso 1 1 d . C5B C 0.7664(8) 0.3528(8) 0.1630(9) 0.030(6) Uiso 1 1 d . C5D C 1.1391(8) 0.3300(8) 0.2108(9) 0.024(6) Uiso 1 1 d . C5E C 1.2552(9) 0.4190(9) 0.6292(10) 0.041(7) Uiso 1 1 d . C5F C 1.3738(9) 0.4778(9) 0.5738(10) 0.042(7) Uiso 1 1 d . C5G C 1.2772(9) 0.3820(8) 0.3839(9) 0.034(6) Uiso 1 1 d . C5H C 0.4479(13) 0.3112(13) -0.2279(13) 0.090(10) Uiso 1 1 d . C5I C 0.9631(8) 0.2416(8) 0.2615(8) 0.022(6) Uiso 1 1 d . C5J C 0.4535(10) 0.3116(10) -0.3778(10) 0.050(7) Uiso 1 1 d . C5K C 1.0254(8) 0.4184(8) 0.2235(9) 0.032(6) Uiso 1 1 d . C5M C 0.7837(10) 0.2448(9) -0.0171(10) 0.045(7) Uiso 1 1 d . C5O C 1.0964(9) 0.2461(9) 0.3882(10) 0.041(7) Uiso 1 1 d . C5P C 1.2841(10) 0.2667(9) 0.4947(10) 0.042(7) Uiso 1 1 d . C5R C 0.6392(9) 0.4106(8) -0.2431(10) 0.033(6) Uiso 1 1 d . C5S C 0.7845(8) 0.4060(8) -0.0719(9) 0.029(6) Uiso 1 1 d . C5T C 0.5867(9) 0.2862(8) -0.1041(9) 0.038(6) Uiso 1 1 d . C5V C 0.5184(11) 0.4854(11) -0.2096(13) 0.066(8) Uiso 1 1 d . C5Y C 0.6220(8) 0.4051(8) -0.0040(9) 0.027(6) Uiso 1 1 d . C5Z C 0.9409(8) 0.2354(8) 0.1021(9) 0.027(6) Uiso 1 1 d . C12 C 1.1164(8) 0.4173(8) 0.4451(9) 0.028(6) Uiso 1 1 d . C84 C 1.1399(8) 0.3620(8) 0.5231(9) 0.030(6) Uiso 1 1 d . N1A N 0.8896(6) 0.3965(6) 0.1753(7) 0.025(5) Uiso 1 1 d . N1B N 0.7613(6) 0.3802(6) 0.1152(7) 0.025(5) Uiso 1 1 d . N1C N 1.1438(7) 0.3748(6) 0.4724(7) 0.034(5) Uiso 1 1 d . N1D N 1.1425(7) 0.3597(6) 0.2548(7) 0.034(5) Uiso 1 1 d . N1E N 1.2534(7) 0.4295(6) 0.5748(7) 0.030(5) Uiso 1 1 d . N1F N 1.3774(7) 0.4736(7) 0.6292(8) 0.048(6) Uiso 1 1 d . N1G N 1.2462(6) 0.3378(6) 0.3764(7) 0.028(5) Uiso 1 1 d . N1H N 0.4952(8) 0.3103(8) -0.2458(9) 0.063(6) Uiso 1 1 d . N1I N 1.0037(6) 0.2367(6) 0.2405(6) 0.017(4) Uiso 1 1 d . N1J N 1.4034(8) 0.3146(7) 0.6355(8) 0.053(6) Uiso 1 1 d . N1K N 1.0206(7) 0.3877(6) 0.1782(8) 0.035(5) Uiso 1 1 d . N1M N 0.8138(6) 0.2881(6) 0.0025(6) 0.021(4) Uiso 1 1 d . N1N N 0.6936(14) 0.2202(12) 0.1834(15) 0.117(10) Uiso 1 1 d . N1O N 1.0712(7) 0.2904(6) 0.3710(7) 0.033(5) Uiso 1 1 d . N1P N 1.3194(7) 0.3047(6) 0.5026(7) 0.035(5) Uiso 1 1 d . N1R N 0.6413(6) 0.4275(6) -0.1942(7) 0.029(5) Uiso 1 1 d . N1S N 0.7495(8) 0.3684(7) -0.0972(8) 0.050(6) Uiso 1 1 d . N1T N 0.5590(7) 0.3310(6) -0.1109(7) 0.032(5) Uiso 1 1 d . N1V N 0.5153(7) 0.4719(7) -0.2652(9) 0.051(6) Uiso 1 1 d . N1Y N 0.6468(7) 0.3603(6) 0.0046(7) 0.035(5) Uiso 1 1 d . N1Z N 0.8975(7) 0.2420(6) 0.1219(7) 0.027(5) Uiso 1 1 d . N2A N 0.8785(7) 0.4803(6) 0.1383(7) 0.035(5) Uiso 1 1 d . N2B N 0.7473(7) 0.3743(6) 0.2034(7) 0.032(5) Uiso 1 1 d . N2C N 1.0860(7) 0.4474(6) 0.4701(7) 0.036(5) Uiso 1 1 d . N2D N 1.1596(7) 0.3489(6) 0.1682(7) 0.036(5) Uiso 1 1 d . N2E N 1.2283(7) 0.4553(7) 0.6505(7) 0.038(5) Uiso 1 1 d . N2F N 1.3692(8) 0.5247(8) 0.5507(9) 0.066(7) Uiso 1 1 d . N2G N 1.3093(7) 0.3894(6) 0.3507(8) 0.039(5) Uiso 1 1 d . N2H N 0.4381(9) 0.2623(9) -0.2098(9) 0.074(7) Uiso 1 1 d . N2I N 0.9450(6) 0.1982(6) 0.2815(7) 0.030(5) Uiso 1 1 d . N2J N 0.4657(8) 0.2647(8) -0.3933(8) 0.056(6) Uiso 1 1 d . N2K N 1.0275(7) 0.4701(6) 0.2185(7) 0.034(5) Uiso 1 1 d . N2M N 0.7972(7) 0.2119(6) -0.0522(7) 0.036(5) Uiso 1 1 d . N2N N 0.4165(10) 0.3894(8) 0.0009(11) 0.070(7) Uiso 1 1 d . N2O N 1.0779(7) 0.2216(7) 0.4294(8) 0.041(5) Uiso 1 1 d . N2P N 1.2989(8) 0.2213(7) 0.4704(8) 0.047(6) Uiso 1 1 d . N2R N 0.6712(7) 0.4318(6) -0.2727(7) 0.038(5) Uiso 1 1 d . N2S N 0.8201(7) 0.4243(6) -0.0990(7) 0.036(5) Uiso 1 1 d . N2T N 0.5715(8) 0.2472(7) -0.0755(8) 0.047(6) Uiso 1 1 d . N2V N 0.5246(10) 0.5355(11) -0.1975(12) 0.100(9) Uiso 1 1 d . N2Y N 0.5936(8) 0.4190(7) 0.0336(8) 0.051(6) Uiso 1 1 d . N2Z N 0.9482(7) 0.1883(7) 0.0843(7) 0.037(5) Uiso 1 1 d . N3A N 0.8942(7) 0.3832(7) 0.2692(8) 0.047(5) Uiso 1 1 d . H3AA H 0.8964 0.3510 0.2642 0.056 Uiso 1 1 calc R H3AB H 0.8946 0.3946 0.3018 0.056 Uiso 1 1 calc R N3B N 0.7416(7) 0.4529(7) 0.0613(7) 0.046(5) Uiso 1 1 d . H3BA H 0.7518 0.4390 0.0352 0.055 Uiso 1 1 calc R H3BB H 0.7299 0.4838 0.0572 0.055 Uiso 1 1 calc R N3C N 1.1687(6) 0.3213(6) 0.5494(7) 0.037(5) Uiso 1 1 d . H3CA H 1.1886 0.3046 0.5337 0.044 Uiso 1 1 calc R H3CB H 1.1674 0.3117 0.5820 0.044 Uiso 1 1 calc R N3D N 1.1603(6) 0.4355(6) 0.3021(7) 0.035(5) Uiso 1 1 d . H3DA H 1.1509 0.4231 0.3294 0.041 Uiso 1 1 calc R H3DB H 1.1710 0.4667 0.3035 0.041 Uiso 1 1 calc R N3E N 1.2367(7) 0.4775(7) 0.4921(8) 0.048(6) Uiso 1 1 d . H3EA H 1.2536 0.4553 0.4787 0.057 Uiso 1 1 calc R H3EB H 1.2227 0.5043 0.4724 0.057 Uiso 1 1 calc R N3F N 1.3727(8) 0.5085(8) 0.7120(9) 0.082(7) Uiso 1 1 d . H3FA H 1.3774 0.4786 0.7269 0.098 Uiso 1 1 calc R H3FB H 1.3689 0.5342 0.7317 0.098 Uiso 1 1 calc R N3G N 1.2186(6) 0.2611(6) 0.3337(7) 0.039(5) Uiso 1 1 d . H3GA H 1.1988 0.2569 0.3552 0.047 Uiso 1 1 calc R H3GB H 1.2190 0.2380 0.3094 0.047 Uiso 1 1 calc R N3H N 0.5678(7) 0.2695(6) -0.2588(7) 0.042(5) Uiso 1 1 d . H3HA H 0.5790 0.2969 -0.2705 0.051 Uiso 1 1 calc R H3HB H 0.5858 0.2416 -0.2568 0.051 Uiso 1 1 calc R N3I N 1.0654(7) 0.1893(6) 0.2129(7) 0.041(5) Uiso 1 1 d . H3IA H 1.0784 0.2160 0.2019 0.049 Uiso 1 1 calc R H3IB H 1.0786 0.1598 0.2097 0.049 Uiso 1 1 calc R N3J N 1.3257(8) 0.2763(7) 0.6469(8) 0.059(6) Uiso 1 1 d . N3K N 1.0148(6) 0.3753(6) 0.0871(7) 0.035(5) Uiso 1 1 d . H3KA H 1.0140 0.3431 0.0930 0.042 Uiso 1 1 calc R H3KB H 1.0132 0.3864 0.0540 0.042 Uiso 1 1 calc R N3M N 0.8851(7) 0.3407(6) -0.0014(7) 0.043(5) Uiso 1 1 d . H3MA H 0.8785 0.3615 0.0223 0.051 Uiso 1 1 calc R H3MB H 0.9113 0.3472 -0.0146 0.051 Uiso 1 1 calc R N3N N 0.4006(10) 0.8624(10) 0.2769(11) 0.078(7) Uiso 1 1 d . N3O N 1.0130(6) 0.3579(6) 0.3704(7) 0.037(5) Uiso 1 1 d . H3OA H 1.0231 0.3726 0.3446 0.044 Uiso 1 1 calc R H3OB H 0.9894 0.3725 0.3829 0.044 Uiso 1 1 calc R N3P N 1.3919(7) 0.3467(7) 0.4937(7) 0.050(6) Uiso 1 1 d . H3PA H 1.3840 0.3724 0.5109 0.061 Uiso 1 1 calc R H3PB H 1.4200 0.3480 0.4823 0.061 Uiso 1 1 calc R N3R N 0.6725(7) 0.4834(7) -0.1209(8) 0.052(6) Uiso 1 1 d . H3RA H 0.6537 0.4669 -0.1038 0.063 Uiso 1 1 calc R H3RB H 0.6916 0.5097 -0.1048 0.063 Uiso 1 1 calc R N3S N 0.7138(7) 0.3089(6) -0.1684(7) 0.044(5) Uiso 1 1 d . H3SA H 0.6914 0.2974 -0.1523 0.053 Uiso 1 1 calc R H3SB H 0.7140 0.2958 -0.2000 0.053 Uiso 1 1 calc R N3T N 0.4917(7) 0.3817(7) -0.0980(7) 0.049(6) Uiso 1 1 d . H3TA H 0.5005 0.4055 -0.1171 0.058 Uiso 1 1 calc R H3TB H 0.4655 0.3866 -0.0843 0.058 Uiso 1 1 calc R N3V N 0.5150(10) 0.4915(10) -0.3531(11) 0.115(9) Uiso 1 1 d . H3VA H 0.5186 0.5116 -0.3789 0.138 Uiso 1 1 calc R H3VB H 0.5089 0.4596 -0.3604 0.138 Uiso 1 1 calc R N3Y N 0.6700(6) 0.2843(6) 0.0493(7) 0.037(5) Uiso 1 1 d . H3YA H 0.6859 0.2773 0.0248 0.044 Uiso 1 1 calc R H3YB H 0.6704 0.2624 0.0753 0.044 Uiso 1 1 calc R N3Z N 0.8259(7) 0.2119(6) 0.1500(7) 0.037(5) Uiso 1 1 d . H3ZA H 0.8197 0.2416 0.1611 0.045 Uiso 1 1 calc R H3ZB H 0.8062 0.1863 0.1532 0.045 Uiso 1 1 calc R N4N N 0.0955(8) 0.8975(7) 0.0738(9) 0.048(6) Uiso 1 1 d . N5N N 0.1678(8) 0.5645(8) 0.2785(9) 0.048(6) Uiso 1 1 d . N6N N 0.0182(8) 0.6037(8) 0.0595(10) 0.062(6) Uiso 1 1 d . N7N N 0.2012(9) 0.1944(8) 0.2025(9) 0.061(6) Uiso 1 1 d . N8N N 0.0691(9) 0.0614(8) 0.1609(9) 0.059(6) Uiso 1 1 d . O1A O 0.8870(5) 0.4133(5) 0.0853(6) 0.037(4) Uiso 1 1 d . O1B O 0.7860(6) 0.3095(5) 0.1723(6) 0.040(4) Uiso 1 1 d . O1C O 1.1176(5) 0.4295(5) 0.3964(6) 0.031(4) Uiso 1 1 d . O1D O 1.1207(5) 0.2861(5) 0.2045(6) 0.034(4) Uiso 1 1 d . O1E O 1.2776(6) 0.3835(6) 0.6567(6) 0.049(4) Uiso 1 1 d . O1F O 1.3782(6) 0.4395(6) 0.5481(6) 0.052(5) Uiso 1 1 d . O1G O 1.2781(6) 0.4140(5) 0.4212(6) 0.043(4) Uiso 1 1 d . O1H O 0.4210(8) 0.3505(8) -0.2349(9) 0.099(7) Uiso 1 1 d . O1I O 0.9413(5) 0.2829(5) 0.2650(6) 0.032(4) Uiso 1 1 d . O1J O 0.4796(7) 0.3499(6) -0.3741(7) 0.063(5) Uiso 1 1 d . O1K O 1.0243(5) 0.4014(4) 0.2701(5) 0.022(4) Uiso 1 1 d . O1M O 0.7444(6) 0.2351(5) -0.0001(6) 0.040(4) Uiso 1 1 d . O1N O 0.7376(10) 0.2025(9) 0.2136(11) 0.131(9) Uiso 1 1 d . O1O O 1.1295(6) 0.2257(5) 0.3725(6) 0.047(4) Uiso 1 1 d . O1P O 1.2410(6) 0.2625(5) 0.5051(6) 0.044(4) Uiso 1 1 d . O1R O 0.6087(6) 0.3739(6) -0.2706(6) 0.049(4) Uiso 1 1 d . O1S O 0.7835(6) 0.4264(5) -0.0281(6) 0.046(4) Uiso 1 1 d . O1T O 0.6257(6) 0.2788(5) -0.1217(6) 0.051(5) Uiso 1 1 d . O1V O 0.5134(8) 0.4560(8) -0.1767(9) 0.096(7) Uiso 1 1 d . O1Y O 0.6197(6) 0.4351(5) -0.0418(6) 0.044(4) Uiso 1 1 d . O1Z O 0.9692(6) 0.2728(5) 0.0983(6) 0.041(4) Uiso 1 1 d . O2N O 0.6661(8) 0.2445(8) 0.2021(9) 0.095(7) Uiso 1 1 d . O3N O 0.6771(10) 0.2083(9) 0.1331(12) 0.132(9) Uiso 1 1 d . O4N O 0.4671(8) 0.3734(7) 0.0285(8) 0.083(6) Uiso 1 1 d . O5N O 0.3854(9) 0.3921(7) 0.0286(9) 0.105(7) Uiso 1 1 d . O6N O 0.4043(8) 0.3959(7) -0.0517(9) 0.088(6) Uiso 1 1 d . O7N O 0.4412(8) 0.8412(7) 0.3155(9) 0.091(6) Uiso 1 1 d . O8N O 0.3892(8) 0.9065(8) 0.2879(8) 0.089(6) Uiso 1 1 d . O9N O 0.3813(9) 0.8420(8) 0.2305(10) 0.104(7) Uiso 1 1 d . O10N O 0.1275(6) 0.8881(6) 0.1241(7) 0.057(5) Uiso 1 1 d . O11N O 0.1159(7) 0.8994(6) 0.0351(7) 0.065(5) Uiso 1 1 d . O12N O 0.0446(7) 0.9030(6) 0.0611(7) 0.067(5) Uiso 1 1 d . O13N O 0.2030(6) 0.5363(5) 0.3158(6) 0.043(4) Uiso 1 1 d . O14N O 0.1708(6) 0.6116(6) 0.2866(7) 0.063(5) Uiso 1 1 d . O15N O 0.1339(6) 0.5469(6) 0.2351(7) 0.054(5) Uiso 1 1 d . O16N O 0.0354(8) 0.5937(7) 0.1112(9) 0.087(6) Uiso 1 1 d . O17N O -0.0051(7) 0.5704(7) 0.0251(8) 0.081(6) Uiso 1 1 d . O18N O 0.0261(6) 0.6472(6) 0.0440(6) 0.049(4) Uiso 1 1 d . O19N O 0.2346(7) 0.2221(6) 0.1940(7) 0.058(5) Uiso 1 1 d . O20N O 0.2059(6) 0.1798(6) 0.2532(7) 0.061(5) Uiso 1 1 d . O21N O 0.1595(6) 0.1776(6) 0.1618(7) 0.054(5) Uiso 1 1 d . O22N O 0.0949(6) 0.0796(6) 0.2091(7) 0.058(5) Uiso 1 1 d . O23N O 0.0242(7) 0.0811(6) 0.1315(7) 0.072(5) Uiso 1 1 d . O24N O 0.0846(6) 0.0221(6) 0.1417(6) 0.051(5) Uiso 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 0.0301(11) 0.0370(12) 0.0255(12) -0.0019(9) -0.0098(9) 0.0046(9) Ag2 0.0292(11) 0.0386(12) 0.0248(12) 0.0040(9) -0.0033(9) -0.0048(9) Ag3 0.0270(11) 0.0460(13) 0.0187(12) 0.0021(9) -0.0017(9) -0.0042(9) Ag4 0.0303(12) 0.0526(13) 0.0279(13) -0.0095(10) -0.0040(10) 0.0078(10) Ag5 0.0252(11) 0.0640(14) 0.0257(13) 0.0083(10) 0.0008(10) 0.0004(10) Ag6 0.0304(11) 0.0454(13) 0.0223(12) -0.0083(9) -0.0044(10) 0.0032(9) Ag7 0.0269(11) 0.0495(13) 0.0214(12) 0.0001(9) -0.0064(9) 0.0068(9) Ag8 0.0322(12) 0.0693(15) 0.0398(14) 0.0249(12) -0.0042(11) -0.0072(10) Ag9 0.0355(13) 0.0780(16) 0.0529(16) -0.0028(12) -0.0081(11) -0.0021(11) Ag10 0.0425(14) 0.0709(16) 0.0842(19) -0.0181(14) -0.0310(13) -0.0021(12) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 Ag2 Ag1 Ag7 151.09(8) . . N1A Ag1 Ag2 97.5(4) . . N1A Ag1 Ag7 86.4(4) . . N1A Ag1 N1Z 172.2(6) . . N1Z Ag1 Ag2 83.7(4) . . N1Z Ag1 Ag7 88.9(4) . . Ag3 Ag2 Ag1 137.68(8) . . N1I Ag2 Ag1 88.1(4) . . N1I Ag2 Ag3 85.2(4) . . N1I Ag2 N1K 167.5(6) . . N1K Ag2 Ag1 87.6(4) . . N1K Ag2 Ag3 90.1(5) . . Ag2 Ag3 Ag6 177.59(8) . . N1D Ag3 Ag2 81.0(5) . . N1D Ag3 Ag6 100.9(5) . . N1D Ag3 N1O 176.6(6) . . N1O Ag3 Ag2 101.5(4) . . N1O Ag3 Ag6 76.6(4) . . Ag9 Ag4 Ag6 179.22(9) . . N1E Ag4 Ag6 100.6(4) . . N1E Ag4 Ag9 78.7(4) . . N1P Ag4 Ag6 74.9(4) . . N1P Ag4 Ag9 105.8(4) . . N1P Ag4 N1E 174.8(6) . . Ag7 Ag5 Ag8 172.96(9) . . N1S Ag5 Ag7 90.2(5) . . N1S Ag5 Ag8 92.3(5) . . N1Y Ag5 Ag7 83.4(5) . . N1Y Ag5 Ag8 92.4(5) . . N1Y Ag5 N1S 163.5(7) . . Ag3 Ag6 Ag4 175.62(8) . . N1C Ag6 Ag3 99.8(5) . . N1C Ag6 Ag4 83.3(5) . . N1C Ag6 N1G 163.6(6) . . N1G Ag6 Ag3 81.1(4) . . N1G Ag6 Ag4 95.1(4) . . Ag1 Ag7 Ag5 172.31(8) . . N1B Ag7 Ag1 87.4(4) . . N1B Ag7 Ag5 99.0(4) . . N1M Ag7 Ag1 92.8(4) . . N1M Ag7 Ag5 81.2(4) . . N1M Ag7 N1B 174.8(6) . . Ag10 Ag8 Ag5 162.72(10) . . N1R Ag8 Ag5 93.5(4) . . N1R Ag8 Ag10 82.9(4) . . N1R Ag8 N1T 167.8(6) . . N1T Ag8 Ag5 76.4(4) . . N1T Ag8 Ag10 104.7(4) . . Ag10 Ag9 Ag4 149.14(10) 1_656 . N1F Ag9 Ag4 88.3(5) . . N1F Ag9 Ag10 99.6(5) . 1_656 N1J Ag9 Ag4 76.6(5) . . N1J Ag9 Ag10 81.2(5) . 1_656 N1J Ag9 N1F 147.8(7) . . Ag9 Ag10 Ag8 145.97(11) 1_454 . N1H Ag10 Ag8 77.1(5) . . N1H Ag10 Ag9 89.1(5) . 1_454 N1H Ag10 O1J 84.9(6) . . N1H Ag10 O1R 95.0(6) . . N1V Ag10 Ag8 85.7(5) . . N1V Ag10 Ag9 94.5(5) . 1_454 N1V Ag10 N1H 154.0(8) . . N1V Ag10 O1J 119.8(6) . . N1V Ag10 O1R 95.3(6) . . O1J Ag10 Ag8 142.8(4) . . O1J Ag10 Ag9 64.2(4) . 1_454 O1J Ag10 O1R 84.8(5) . . O1R Ag10 Ag8 65.0(3) . . O1R Ag10 Ag9 148.2(3) . 1_454 C3A C2A N2A 121(2) . . C3B C2B N2B 120(2) . . C3C C2C N2C 124(2) . . C3D C2D N2D 121(2) . . C3E C2E N2E 123(2) . . C3F C2F N2F 121(3) . . C3G C2G N2G 125(2) . . N2H C2H C3H 125(3) . . C3I C2I N2I 122(2) . . N2J C2J C3J 124(3) 1_656 . N2K C2K C3K 122(2) . . C3M C2M N2M 122(2) . . C3O C2O N2O 118(2) . . C3P C2P N2P 124(2) . . C3R C2R N2R 121(2) . . C3S C2S N2S 122(2) . . C3T C2T N2T 124(2) . . C3V C2V N2V 124(4) . . C3Y C2Y N2Y 121(2) . . N2Z C2Z C3Z 124(2) . . C2A C3A C4A 120(2) . . C2B C3B C4B 119(2) . . C2C C3C C84 119(2) . . C2D C3D C4D 119(2) . . C2E C3E C4E 119(2) . . C2F C3F C4F 119(3) . . C2G C3G C4G 116(2) . . C2H C3H C4H 112(3) . . C2I C3I C4I 116(2) . . C2J C3J C4J 119(2) . . C2K C3K C4K 119(2) . . C2M C3M C4M 118(2) . . C2O C3O C4O 121(2) . . C2P C3P C4P 118(2) . . C2R C3R C4R 119(2) . . C2S C3S C4S 117(2) . . C2T C3T C4T 117(2) . . C2V C3V C4V 116(4) . . C2Y C3Y C4Y 119(2) . . C2Z C3Z C4Z 116(2) . . N1A C4A C3A 119.1(18) . . N3A C4A C3A 120.7(19) . . N3A C4A N1A 120.0(18) . . N1B C4B C3B 119(2) . . N1B C4B N3B 122(2) . . N3B C4B C3B 119(2) . . N1D C4D C3D 119.0(19) . . N1D C4D N3D 121(2) . . N3D C4D C3D 119.8(19) . . N1E C4E C3E 114(2) . . N3E C4E C3E 123(2) . . N3E C4E N1E 122(2) . . N1F C4F C3F 120(3) . . N1F C4F N3F 118(2) . . N3F C4F C3F 122(3) . . N1G C4G C3G 118.1(19) . . N3G C4G C3G 123(2) . . N3G C4G N1G 119.2(19) . . N1H C4H C3H 123(2) . . N3H C4H C3H 113(2) . . N3H C4H N1H 124(2) . . N1I C4I C3I 120.7(19) . . N1I C4I N3I 122.6(19) . . N3I C4I C3I 116.8(19) . . N1J C4J C3J 117(2) . . N3J C4J C3J 121(2) . . N3J C4J N1J 122(2) . . N1K C4K C3K 120(2) . . N3K C4K C3K 123(2) . . N3K C4K N1K 117(2) . . N1M C4M C3M 120.4(19) . . N3M C4M C3M 117.1(19) . . N3M C4M N1M 122.3(19) . . N1O C4O C3O 118(2) . . N3O C4O C3O 122(2) . . N3O C4O N1O 119.9(19) . . N1P C4P C3P 117(2) . . N3P C4P C3P 122(2) . . N3P C4P N1P 121(2) . . N1R C4R C3R 119(2) . . N3R C4R C3R 123(2) . . N3R C4R N1R 118(2) . . N1S C4S C3S 121(2) . . N1S C4S N3S 122(2) . . N3S C4S C3S 117(2) . . N1T C4T C3T 119(2) . . N3T C4T C3T 121(2) . . N3T C4T N1T 120(2) . . C3V C4V N1V 123(3) . . N3V C4V C3V 125(3) . . N3V C4V N1V 112(3) . . N1Y C4Y C3Y 120(2) . . N3Y C4Y C3Y 124(2) . . N3Y C4Y N1Y 116(2) . . N1Z C4Z C3Z 118(2) . . N1Z C4Z N3Z 124(2) . . N3Z C4Z C3Z 118(2) . . N2A C5A N1A 119.8(17) . . O1A C5A N1A 119.7(17) . . O1A C5A N2A 120.4(18) . . N1B C5B N2B 118.0(19) . . O1B C5B N1B 124(2) . . O1B C5B N2B 117.8(19) . . N1D C5D N2D 118.3(18) . . O1D C5D N1D 124.7(19) . . O1D C5D N2D 117.0(18) . . N1E C5E N2E 113(2) . . O1E C5E N1E 125(2) . . O1E C5E N2E 122(2) . . N1F C5F N2F 118(2) . . O1F C5F N1F 119(2) . . O1F C5F N2F 123(2) . . N2G C5G N1G 118.5(19) . . O1G C5G N1G 122(2) . . O1G C5G N2G 120(2) . . N2H C5H N1H 110(3) . . O1H C5H N1H 118(3) . . O1H C5H N2H 131(3) . . N1I C5I N2I 117.8(18) . . O1I C5I N1I 123.4(18) . . O1I C5I N2I 118.9(18) . . N2J C5J N1J 115(2) . 1_454 O1J C5J N1J 117(2) . 1_454 O1J C5J N2J 128(2) . . N2K C5K N1K 121(2) . . O1K C5K N1K 122(2) . . O1K C5K N2K 116.9(19) . . N2M C5M N1M 122(2) . . O1M C5M N1M 118(2) . . O1M C5M N2M 120(2) . . N1O C5O N2O 113(2) . . O1O C5O N1O 128(2) . . O1O C5O N2O 119(2) . . N1P C5P N2P 115(2) . . O1P C5P N1P 131(2) . . O1P C5P N2P 114(2) . . N1R C5R N2R 122(2) . . O1R C5R N1R 126(2) . . O1R C5R N2R 112.5(19) . . N1S C5S N2S 118(2) . . O1S C5S N1S 122(2) . . O1S C5S N2S 119.8(19) . . N2T C5T N1T 119(2) . . O1T C5T N1T 123(2) . . O1T C5T N2T 118(2) . . N2V C5V N1V 115(3) . . O1V C5V N1V 123(3) . . O1V C5V N2V 122(3) . . N1Y C5Y N2Y 116.8(19) . . O1Y C5Y N1Y 127(2) . . O1Y C5Y N2Y 116.5(19) . . N2Z C5Z N1Z 117.1(18) . . O1Z C5Z N1Z 119.4(19) . . O1Z C5Z N2Z 123(2) . . N1C C12 N2C 120.7(19) . . O1C C12 N1C 120.3(19) . . O1C C12 N2C 119.0(18) . . N1C C84 C3C 120.8(19) . . N3C C84 C3C 122(2) . . N3C C84 N1C 117.0(19) . . C4A N1A Ag1 125.4(13) . . C4A N1A C5A 119.9(16) . . C5A N1A Ag1 114.7(12) . . C4B N1B Ag7 125.6(15) . . C4B N1B C5B 123.8(19) . . C5B N1B Ag7 110.5(13) . . C12 N1C Ag6 109.7(13) . . C84 N1C Ag6 131.3(14) . . C84 N1C C12 118.7(18) . . C4D N1D Ag3 123.7(14) . . C4D N1D C5D 122.8(19) . . C5D N1D Ag3 112.5(14) . . C4E N1E Ag4 119.7(14) . . C4E N1E C5E 128.8(19) . . C5E N1E Ag4 111.5(14) . . C4F N1F Ag9 129.8(17) . . C5F N1F Ag9 109.6(15) . . C5F N1F C4F 120(2) . . C4G N1G Ag6 130.6(14) . . C4G N1G C5G 122.0(18) . . C5G N1G Ag6 107.0(13) . . C4H N1H Ag10 128.4(18) . . C4H N1H C5H 124(2) . . C5H N1H Ag10 107.9(18) . . C4I N1I Ag2 126.1(14) . . C4I N1I C5I 123.4(17) . . C5I N1I Ag2 109.4(12) . . C4J N1J Ag9 125.8(16) . . C4J N1J C5J 122(2) . 1_656 C5J N1J Ag9 112.0(15) 1_656 . C4K N1K Ag2 129.8(15) . . C4K N1K C5K 120.5(19) . . C5K N1K Ag2 109.7(14) . . C4M N1M Ag7 122.5(13) . . C4M N1M C5M 118.8(18) . . C5M N1M Ag7 118.6(14) . . O1N N1N O3N 117(4) . . O2N N1N O1N 122(4) . . O2N N1N O3N 121(4) . . C4O N1O Ag3 123.4(14) . . C5O N1O Ag3 109.8(14) . . C5O N1O C4O 126.6(19) . . C4P N1P Ag4 123.9(15) . . C5P N1P Ag4 109.1(15) . . C5P N1P C4P 127(2) . . C4R N1R Ag8 125.0(15) . . C5R N1R Ag8 113.7(14) . . C5R N1R C4R 121.3(19) . . C4S N1S Ag5 126.7(17) . . C4S N1S C5S 123(2) . . C5S N1S Ag5 110.2(15) . . C4T N1T Ag8 128.1(14) . . C4T N1T C5T 121.6(19) . . C5T N1T Ag8 110.3(14) . . C4V N1V Ag10 132.2(18) . . C4V N1V C5V 118(2) . . C5V N1V Ag10 109.4(17) . . C4Y N1Y Ag5 129.5(15) . . C5Y N1Y Ag5 107.6(14) . . C5Y N1Y C4Y 122.5(19) . . C4Z N1Z Ag1 121.7(15) . . C4Z N1Z C5Z 124.5(19) . . C5Z N1Z Ag1 113.2(13) . . C2A N2A C1A 121.7(18) . . C2A N2A C5A 119.9(18) . . C5A N2A C1A 118.3(17) . . C2B N2B C1B 118.8(19) . . C2B N2B C5B 120.1(19) . . C5B N2B C1B 121.0(18) . . C2C N2C C1C 123.6(18) . . C2C N2C C12 117.2(18) . . C12 N2C C1C 119.1(18) . . C2D N2D C1D 121.7(18) . . C2D N2D C5D 119.1(18) . . C5D N2D C1D 118.6(17) . . C2E N2E C1E 119.8(18) . . C2E N2E C5E 121.3(19) . . C5E N2E C1E 118.9(19) . . C2F N2F C1F 123(2) . . C5F N2F C1F 115(2) . . C5F N2F C2F 121(2) . . C2G N2G C1G 122(2) . . C2G N2G C5G 119.8(19) . . C5G N2G C1G 118.6(19) . . C2H N2H C1H 131(3) . . C2H N2H C5H 126(3) . . C5H N2H C1H 103(3) . . C2I N2I C1I 121.4(18) . . C2I N2I C5I 119.7(18) . . C5I N2I C1I 118.8(17) . . C2J N2J C1J 125(2) 1_454 . C2J N2J C5J 124(2) 1_454 . C5J N2J C1J 111(2) . . C2K N2K C1K 121.9(17) . . C2K N2K C5K 118.0(18) . . C5K N2K C1K 120.2(17) . . C2M N2M C1M 122.8(18) . . C5M N2M C1M 117.8(19) . . C5M N2M C2M 119.4(19) . . O5N N2N O4N 116(2) . . O5N N2N O6N 127(3) . . O6N N2N O4N 116(2) . . C2O N2O C1O 117.9(19) . . C2O N2O C5O 125(2) . . C5O N2O C1O 117.6(18) . . C2P N2P C1P 122(2) . . C2P N2P C5P 118(2) . . C5P N2P C1P 120(2) . . C2R N2R C1R 118.9(19) . . C2R N2R C5R 117.3(19) . . C5R N2R C1R 123.6(18) . . C2S N2S C1S 123.2(19) . . C2S N2S C5S 119.0(18) . . C5S N2S C1S 117.8(18) . . C2T N2T C1T 122(2) . . C2T N2T C5T 119(2) . . C5T N2T C1T 119(2) . . C2V N2V C1V 121(3) . . C2V N2V C5V 123(3) . . C5V N2V C1V 116(3) . . C2Y N2Y C1Y 120(2) . . C2Y N2Y C5Y 120.1(19) . . C5Y N2Y C1Y 119(2) . . C2Z N2Z C1Z 123.9(19) . . C2Z N2Z C5Z 119.4(19) . . C5Z N2Z C1Z 116.7(18) . . O8N N3N O7N 116(3) . . O9N N3N O7N 119(3) . . O9N N3N O8N 125(3) . . O11N N4N O10N 118(2) . . O12N N4N O10N 123(2) . . O12N N4N O11N 119(2) . . O14N N5N O13N 118(2) . . O15N N5N O13N 122(2) . . O15N N5N O14N 120(2) . . O16N N6N O17N 119(2) . . O18N N6N O16N 119(2) . . O18N N6N O17N 122(2) . . O19N N7N O20N 122(2) . . O19N N7N O21N 122(2) . . O21N N7N O20N 116(2) . . O22N N8N O24N 123(2) . . O23N N8N O22N 118(2) . . O23N N8N O24N 118(2) . . C5J O1J Ag10 112.3(16) . . C5R O1R Ag10 108.7(13) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ag1 Ag2 2.923(2) . Ag1 Ag7 2.948(2) . Ag1 N1A 2.116(15) . Ag1 N1Z 2.191(16) . Ag2 Ag3 2.902(2) . Ag2 N1I 2.180(14) . Ag2 N1K 2.181(16) . Ag3 Ag6 3.024(2) . Ag3 N1D 2.154(17) . Ag3 N1O 2.163(16) . Ag4 Ag6 3.088(2) . Ag4 Ag9 3.085(3) . Ag4 N1E 2.174(16) . Ag4 N1P 2.180(17) . Ag5 Ag7 3.007(2) . Ag5 Ag8 3.034(2) . Ag5 N1S 2.145(18) . Ag5 N1Y 2.136(16) . Ag6 N1C 2.118(16) . Ag6 N1G 2.147(16) . Ag7 N1B 2.155(16) . Ag7 N1M 2.102(15) . Ag8 Ag10 3.004(3) . Ag8 N1R 2.142(16) . Ag8 N1T 2.144(16) . Ag9 Ag10 2.988(3) 1_656 Ag9 N1F 2.214(18) . Ag9 N1J 2.185(19) . Ag10 Ag9 2.988(3) 1_454 Ag10 N1H 2.25(2) . Ag10 N1V 2.185(18) . Ag10 O1J 2.533(16) . Ag10 O1R 2.600(14) . C1A N2A 1.47(2) . C1B N2B 1.45(2) . C1C N2C 1.45(2) . C1D N2D 1.50(2) . C1E N2E 1.44(2) . C1F N2F 1.47(3) . C1G N2G 1.45(2) . C1H N2H 1.45(4) . C1I N2I 1.48(2) . C1J N2J 1.51(3) . C1K N2K 1.47(2) . C1M N2M 1.44(2) . C1O N2O 1.46(2) . C1P N2P 1.45(3) . C1R N2R 1.44(2) . C1S N2S 1.44(2) . C1T N2T 1.44(3) . C1V N2V 1.50(4) . C1Y N2Y 1.45(3) . C1Z N2Z 1.43(2) . C2A C3A 1.34(3) . C2A N2A 1.36(2) . C2B C3B 1.35(3) . C2B N2B 1.38(2) . C2C C3C 1.30(2) . C2C N2C 1.35(2) . C2D C3D 1.31(3) . C2D N2D 1.34(2) . C2E C3E 1.31(3) . C2E N2E 1.38(2) . C2F C3F 1.30(3) . C2F N2F 1.36(3) . C2G C3G 1.32(3) . C2G N2G 1.35(2) . C2H C3H 1.36(3) . C2H N2H 1.25(3) . C2I C3I 1.32(3) . C2I N2I 1.35(2) . C2J C3J 1.34(3) . C2J N2J 1.26(3) 1_656 C2K C3K 1.33(2) . C2K N2K 1.37(2) . C2M C3M 1.33(2) . C2M N2M 1.38(2) . C2O C3O 1.35(3) . C2O N2O 1.36(2) . C2P C3P 1.30(3) . C2P N2P 1.34(2) . C2R C3R 1.30(3) . C2R N2R 1.37(2) . C2S C3S 1.31(3) . C2S N2S 1.36(2) . C2T C3T 1.31(3) . C2T N2T 1.34(2) . C2V C3V 1.28(4) . C2V N2V 1.33(4) . C2Y C3Y 1.31(2) . C2Y N2Y 1.38(2) . C2Z C3Z 1.32(3) . C2Z N2Z 1.35(2) . C3A C4A 1.38(2) . C3B C4B 1.43(3) . C3C C84 1.40(3) . C3D C4D 1.44(2) . C3E C4E 1.44(3) . C3F C4F 1.38(3) . C3G C4G 1.47(3) . C3H C4H 1.44(3) . C3I C4I 1.44(3) . C3J C4J 1.43(3) . C3K C4K 1.40(3) . C3M C4M 1.44(3) . C3O C4O 1.38(3) . C3P C4P 1.43(3) . C3R C4R 1.40(3) . C3S C4S 1.43(3) . C3T C4T 1.43(3) . C3V C4V 1.36(3) . C3Y C4Y 1.37(3) . C3Z C4Z 1.44(3) . C4A N1A 1.37(2) . C4A N3A 1.31(2) . C4B N1B 1.30(2) . C4B N3B 1.32(2) . C4D N1D 1.30(2) . C4D N3D 1.31(2) . C4E N1E 1.35(2) . C4E N3E 1.29(2) . C4F N1F 1.35(3) . C4F N3F 1.32(3) . C4G N1G 1.35(2) . C4G N3G 1.28(2) . C4H N1H 1.28(3) . C4H N3H 1.28(2) . C4I N1I 1.28(2) . C4I N3I 1.34(2) . C4J N1J 1.35(3) . C4J N3J 1.32(3) . C4K N1K 1.32(2) . C4K N3K 1.30(2) . C4M N1M 1.36(2) . C4M N3M 1.29(2) . C4O N1O 1.36(2) . C4O N3O 1.32(2) . C4P N1P 1.31(2) . C4P N3P 1.26(2) . C4R N1R 1.35(2) . C4R N3R 1.29(2) . C4S N1S 1.28(2) . C4S N3S 1.35(2) . C4T N1T 1.34(2) . C4T N3T 1.30(2) . C4V N1V 1.37(3) . C4V N3V 1.33(3) . C4Y N1Y 1.36(2) . C4Y N3Y 1.31(2) . C4Z N1Z 1.30(2) . C4Z N3Z 1.32(2) . C5A N1A 1.37(2) . C5A N2A 1.36(2) . C5A O1A 1.233(19) . C5B N1B 1.35(2) . C5B N2B 1.38(2) . C5B O1B 1.23(2) . C5D N1D 1.32(2) . C5D N2D 1.42(2) . C5D O1D 1.24(2) . C5E N1E 1.36(2) . C5E N2E 1.38(2) . C5E O1E 1.18(2) . C5F N1F 1.35(3) . C5F N2F 1.35(3) . C5F O1F 1.22(2) . C5G N1G 1.38(2) . C5G N2G 1.36(2) . C5G O1G 1.25(2) . C5H N1H 1.43(3) . C5H N2H 1.41(3) . C5H O1H 1.22(3) . C5I N1I 1.32(2) . C5I N2I 1.39(2) . C5I O1I 1.24(2) . C5J N1J 1.43(3) 1_454 C5J N2J 1.36(3) . C5J O1J 1.19(2) . C5K N1K 1.35(2) . C5K N2K 1.37(2) . C5K O1K 1.25(2) . C5M N1M 1.37(2) . C5M N2M 1.35(2) . C5M O1M 1.25(2) . C5O N1O 1.33(2) . C5O N2O 1.42(2) . C5O O1O 1.18(2) . C5P N1P 1.31(2) . C5P N2P 1.44(3) . C5P O1P 1.22(2) . C5R N1R 1.28(2) . C5R N2R 1.39(2) . C5R O1R 1.28(2) . C5S N1S 1.33(2) . C5S N2S 1.39(2) . C5S O1S 1.22(2) . C5T N1T 1.35(2) . C5T N2T 1.38(2) . C5T O1T 1.24(2) . C5V N1V 1.40(3) . C5V N2V 1.35(3) . C5V O1V 1.16(3) . C5Y N1Y 1.32(2) . C5Y N2Y 1.42(2) . C5Y O1Y 1.21(2) . C5Z N1Z 1.37(2) . C5Z N2Z 1.35(2) . C5Z O1Z 1.24(2) . C12 N1C 1.37(2) . C12 N2C 1.40(2) . C12 O1C 1.26(2) . C84 N1C 1.34(2) . C84 N3C 1.33(2) . N1J C5J 1.43(3) 1_656 N1N O1N 1.21(3) . N1N O2N 1.16(3) . N1N O3N 1.21(3) . N2J C2J 1.26(3) 1_454 N2N O4N 1.30(2) . N2N O5N 1.22(2) . N2N O6N 1.24(2) . N3N O7N 1.27(3) . N3N O8N 1.25(2) . N3N O9N 1.21(3) . N4N O10N 1.25(2) . N4N O11N 1.24(2) . N4N O12N 1.23(2) . N5N O13N 1.28(2) . N5N O14N 1.25(2) . N5N O15N 1.21(2) . N6N O16N 1.23(2) . N6N O17N 1.22(2) . N6N O18N 1.24(2) . N7N O19N 1.20(2) . N7N O20N 1.28(2) . N7N O21N 1.26(2) . N8N O22N 1.24(2) . N8N O23N 1.24(2) . N8N O24N 1.26(2) . 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 0.278 0.096 0.478 248.7 79.5 2 0.278 0.404 0.978 248.7 79.6 3 0.500 0.500 0.500 285.7 124.3 4 0.500 0.000 1.000 285.7 124.3 5 0.722 0.596 0.022 248.7 80.0 6 0.722 0.904 0.522 248.7 80.1