#------------------------------------------------------------------------------ #$Date: 2018-02-04 00:29:20 +0200 (Sun, 04 Feb 2018) $ #$Revision: 206129 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514368.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_4514368 loop_ _publ_author_name 'Chang, Zhiduo' 'Jing, Xu' 'He, Cheng' 'Liu, Xin' 'Duan, Chunying' _publ_section_title ; Silver Clusters as Robust Nodes and \p--Activation Sites for the Construction of Heterogeneous Catalysts for the Cycloaddition of Propargylamines ; _journal_issue 2 _journal_name_full 'ACS Catalysis' _journal_page_first 1384 _journal_paper_doi 10.1021/acscatal.7b02844 _journal_volume 8 _journal_year 2018 _chemical_formula_sum 'C120 H162 Ag8 F0 N60 O18 S13' _chemical_formula_weight 4012.84 _space_group_IT_number 205 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _audit_update_record ; 2017-12-30 # Formatted by publCIF ; _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 35.835(11) _cell_length_b 35.835(11) _cell_length_c 35.835(11) _cell_measurement_reflns_used 9370 _cell_measurement_temperature 230(2) _cell_measurement_theta_max 14.77 _cell_measurement_theta_min 2.27 _cell_volume 46017(2) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 230(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1292 _diffrn_reflns_av_sigmaI/netI 0.1630 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 189473 _diffrn_reflns_theta_full 24.00 _diffrn_reflns_theta_max 24.00 _diffrn_reflns_theta_min 1.39 _exptl_absorpt_coefficient_mu 0.419 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 0.579 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 8120 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _platon_squeeze_details ; ; _refine_diff_density_max 0.377 _refine_diff_density_min -0.374 _refine_diff_density_rms 0.059 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 331 _refine_ls_number_reflns 12001 _refine_ls_number_restraints 604 _refine_ls_restrained_S_all 1.531 _refine_ls_R_factor_all 0.2806 _refine_ls_R_factor_gt 0.0985 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.1500P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2249 _refine_ls_wR_factor_ref 0.2409 _reflns_number_gt 2492 _reflns_number_total 12001 _reflns_threshold_expression >2sigma(I) _cod_data_source_file cs7b02844_si_003.cif _cod_data_source_block ag8 _cod_depositor_comments 'Adding full bibliography for 4514366--4514368.cif.' _cod_original_cell_volume 46018(24) _cod_original_sg_symbol_H-M Pa-3 _cod_database_code 4514368 _publcif_datablock.id {a852543b-5d75-4bc3-9ed1-d55b92182355} _publcif_info_exptl_table_max_cols 4 _publcif_info_exptl_table_use_headnotes n _publcif_funding_html ; ; loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-z, -x, -y' '-z-1/2, x-1/2, y' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y, -z, -x' 'y, -z-1/2, x-1/2' '-y-1/2, z-1/2, x' 'y-1/2, z, -x-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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag -0.54916(2) 0.45084(2) 0.45084(2) 0.1657(4) Uani 1 3 d S . . Ag2 Ag -0.46620(2) 0.49443(2) 0.421768(19) 0.1757(3) Uani 1 1 d . . . S3 S -0.5000 0.5000 0.5000 0.1191(14) Uani 1 6 d S . . S1 S -0.50444(6) 0.44203(6) 0.39747(6) 0.1668(10) Uani 1 1 d . . . S2 S -0.40068(6) 0.48473(6) 0.44136(6) 0.1657(10) Uani 1 1 d . A . N11 N -0.56101(15) 0.44789(17) 0.35357(16) 0.216(3) Uani 1 1 d DU . . H11A H -0.5746 0.4550 0.3348 0.259 Uiso 1 1 calc R . . H11B H -0.5701 0.4325 0.3700 0.259 Uiso 1 1 calc RD . . N12 N -0.51042(17) 0.48359(16) 0.33386(13) 0.2095(19) Uani 1 1 d DU . . N13 N -0.53292(16) 0.49071(16) 0.30447(14) 0.2225(17) Uani 1 1 d DU . . N14 N -0.6047(2) 0.5530(2) 0.1548(2) 0.2630(17) Uani 1 1 d U . . H14A H -0.6258 0.5410 0.1549 0.316 Uiso 1 1 calc R . . N15 N -0.5736(2) 0.6032(2) 0.1303(2) 0.262(2) Uani 1 1 d U . . C11 C -0.52341(17) 0.46153(19) 0.35747(18) 0.202(2) Uani 1 1 d DU . . C12 C -0.51587(15) 0.5138(2) 0.28318(19) 0.2365(18) Uani 1 1 d DU . . C13 C -0.47701(16) 0.5318(2) 0.2869(2) 0.248(3) Uani 1 1 d DU . . H13A H -0.4620 0.5175 0.3042 0.372 Uiso 1 1 calc R . . H13B H -0.4796 0.5572 0.2960 0.372 Uiso 1 1 calc R . . H13C H -0.4649 0.5322 0.2627 0.372 Uiso 1 1 calc R . . C14 C -0.53750(15) 0.52460(19) 0.24714(17) 0.2484(16) Uani 1 1 d DU . . C15 C -0.57175(16) 0.5076(2) 0.23990(16) 0.2511(16) Uani 1 1 d DU . . H15A H -0.5818 0.4908 0.2574 0.301 Uiso 1 1 calc R . . C16 C -0.59075(18) 0.51497(19) 0.20782(17) 0.2585(17) Uani 1 1 d DU . . H16A H -0.6121 0.5011 0.2015 0.310 Uiso 1 1 calc R . . C17 C -0.57825(17) 0.5432(2) 0.18470(19) 0.2583(16) Uani 1 1 d DU . . C18 C -0.54503(17) 0.5601(2) 0.19099(17) 0.2566(17) Uani 1 1 d DU . . H18A H -0.5355 0.5775 0.1738 0.308 Uiso 1 1 calc R . . C19 C -0.52534(18) 0.55144(19) 0.22264(16) 0.2519(17) Uani 1 1 d DU . . H19A H -0.5030 0.5642 0.2277 0.302 Uiso 1 1 calc R . . C20 C -0.6000(3) 0.5785(3) 0.1273(3) 0.264(2) Uani 1 1 d U . . C21 C -0.38536(19) 0.44090(15) 0.42280(14) 0.2080(19) Uani 1 1 d DU . . N21 N -0.3566(3) 0.4531(4) 0.3967(3) 0.235(4) Uiso 0.50 1 d PDU A 1 H21A H -0.3516 0.4773 0.3922 0.282 Uiso 0.50 1 d PR A 1 H21B H -0.3445 0.4352 0.3839 0.282 Uiso 0.50 1 d PR A 1 N22 N -0.4046(3) 0.41353(19) 0.4173(2) 0.215(3) Uiso 0.50 1 d PDU A 1 H22A H -0.4267 0.4120 0.4291 0.258 Uiso 0.50 1 d PR A 1 N23 N -0.3922(2) 0.39030(17) 0.3901(3) 0.225(2) Uiso 0.50 1 d PDU A 1 N24 N -0.3601(5) 0.2449(4) 0.2907(5) 0.250(2) Uiso 0.50 1 d PU A 1 H24A H -0.3743 0.2432 0.2700 0.300 Uiso 0.50 1 d PR A 1 N25 N -0.3274(5) 0.1941(5) 0.2701(4) 0.242(3) Uiso 0.50 1 d PU A 1 C22 C -0.4088(2) 0.3587(2) 0.3930(3) 0.241(2) Uiso 0.50 1 d PDU A 1 C23 C -0.4432(2) 0.3440(3) 0.4139(3) 0.231(6) Uiso 0.50 1 d PDU A 1 H23A H -0.4549 0.3643 0.4275 0.347 Uiso 0.50 1 calc PR A 1 H23B H -0.4357 0.3247 0.4313 0.347 Uiso 0.50 1 calc PR A 1 H23C H -0.4609 0.3338 0.3961 0.347 Uiso 0.50 1 calc PR A 1 C24 C -0.39258(9) 0.32893(14) 0.36442(15) 0.2495(19) Uiso 0.50 1 d PDU A 1 C25 C -0.41733(11) 0.30496(11) 0.34688(18) 0.256(2) Uiso 0.50 1 d PDU A 1 H25A H -0.4339 0.2954 0.3656 0.308 Uiso 0.50 1 d PR A 1 C26 C -0.40218(10) 0.27616(14) 0.3259(2) 0.259(2) Uiso 0.50 1 d PDU A 1 H26A H -0.4193 0.2644 0.3090 0.311 Uiso 0.50 1 d PR A 1 C27 C -0.36427(10) 0.26989(10) 0.3315(4) 0.257(2) Uiso 0.50 1 d PDU A 1 C30 C -0.3301(6) 0.2231(6) 0.2992(7) 0.246(3) Uiso 0.50 1 d PU A 1 C28 C -0.34300(9) 0.30236(7) 0.33006(9) 0.2564(13) Uani 1 1 d DU . . H28A H -0.3172 0.2999 0.3369 0.308 Uiso 1 1 d R A . C29 C -0.35847(8) 0.33354(8) 0.34687(9) 0.2524(12) Uani 1 1 d DU A . H29A H -0.3423 0.3483 0.3623 0.303 Uiso 1 1 d R . . N21' N -0.3652(3) 0.4138(2) 0.4451(3) 0.167(4) Uiso 0.50 1 d PDU A 2 H21C H -0.3617 0.4171 0.4698 0.201 Uiso 0.50 1 d PR A 2 H21D H -0.3573 0.3927 0.4340 0.201 Uiso 0.50 1 d PR A 2 N22' N -0.3978(3) 0.4317(2) 0.3924(2) 0.201(2) Uiso 0.50 1 d PDU A 2 H22B H -0.4160 0.4458 0.3826 0.241 Uiso 0.50 1 d PR A 2 N23' N -0.3840(3) 0.4020(2) 0.37389(19) 0.229(2) Uiso 0.50 1 d PDU A 2 N24' N -0.3395(5) 0.2596(4) 0.2724(5) 0.248(2) Uiso 0.50 1 d PU A 2 H24B H -0.3555 0.2508 0.2552 0.298 Uiso 0.50 1 d PR A 2 N25' N -0.3093(5) 0.2101(5) 0.2575(5) 0.240(3) Uiso 0.50 1 d PU A 2 C22' C -0.3990(3) 0.3934(2) 0.3420(2) 0.239(2) Uiso 0.50 1 d PDU A 2 C23' C -0.4241(3) 0.4189(3) 0.3171(3) 0.234(6) Uiso 0.50 1 d PDU A 2 H23D H -0.4490 0.4085 0.3158 0.350 Uiso 0.50 1 calc PR A 2 H23E H -0.4136 0.4204 0.2922 0.350 Uiso 0.50 1 calc PR A 2 H23F H -0.4252 0.4437 0.3279 0.350 Uiso 0.50 1 calc PR A 2 C24' C -0.38032(14) 0.35600(12) 0.32410(13) 0.246(2) Uiso 0.50 1 d PDU A 2 C26' C -0.38708(11) 0.30554(12) 0.28191(15) 0.256(2) Uiso 0.50 1 d PDU A 2 H26B H -0.3978 0.2934 0.2606 0.308 Uiso 0.50 1 d PR A 2 C25' C -0.40175(14) 0.33745(12) 0.29785(15) 0.254(2) Uiso 0.50 1 d PDU A 2 H25B H -0.4267 0.3444 0.2912 0.305 Uiso 0.50 1 d PR A 2 C27' C -0.35166(12) 0.29486(19) 0.29325(11) 0.251(2) Uiso 0.50 1 d PDU A 2 C30' C -0.3101(6) 0.2386(6) 0.2799(7) 0.243(3) Uiso 0.50 1 d PU A 2 O3W O -0.3146(7) 0.6384(7) 0.5272(7) 0.313(12) Uiso 0.33 1 d P B 2 O4W O -0.4431(19) 0.9288(19) 0.6479(19) 0.41(3) Uiso 0.17 1 d P C 2 O5W O -0.2553(8) 0.8223(8) 0.3673(8) 0.267(12) Uiso 0.25 1 d P D 2 O6W O -0.4703(5) 0.8648(5) 0.6568(5) 0.302(9) Uiso 0.42 1 d P E 2 O1W O -0.42965(19) 0.48827(19) 0.34153(19) 0.101(2) Uiso 0.50 1 d P F 1 O7W O -0.4958(4) 0.8476(4) 0.6773(4) 0.279(7) Uiso 0.50 1 d P G 1 O9W O -0.2922(5) 0.6314(5) 0.5509(5) 0.327(8) Uiso 0.50 1 d P H 1 O2W O -0.60649(13) 0.39351(13) 0.39351(13) 0.189(4) Uiso 1 3 d SD I 2 H2WA H -0.6322(4) 0.3858(15) 0.3909(9) 0.284 Uiso 0.33 1 d PD J 2 H2WB H -0.5996(5) 0.3819(5) 0.3702(5) 0.284 Uiso 0.33 1 d PD K 2 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 0.1657(4) 0.1657(4) 0.1657(4) 0.0130(5) 0.0130(5) 0.0130(5) Ag2 0.1843(6) 0.1765(6) 0.1662(6) 0.0077(5) -0.0021(5) 0.0231(5) S3 0.1191(14) 0.1191(14) 0.1191(14) 0.0089(17) 0.0089(17) 0.0089(17) S1 0.1790(19) 0.1678(18) 0.1538(17) 0.0174(15) 0.0125(16) 0.0153(16) S2 0.1758(19) 0.1603(18) 0.1608(18) -0.0072(16) 0.0031(16) -0.0002(16) N11 0.298(6) 0.219(5) 0.130(4) 0.014(4) -0.027(5) -0.038(5) N12 0.264(4) 0.204(3) 0.161(3) 0.029(3) -0.056(3) -0.065(3) N13 0.266(3) 0.215(3) 0.186(3) 0.035(3) -0.071(3) -0.089(3) N14 0.283(3) 0.264(3) 0.242(3) 0.076(3) -0.084(3) -0.089(3) N15 0.276(4) 0.256(4) 0.254(4) 0.078(4) -0.071(4) -0.076(4) C11 0.244(4) 0.204(4) 0.158(4) -0.003(4) -0.064(4) -0.068(4) C12 0.276(3) 0.235(3) 0.198(3) 0.042(3) -0.079(3) -0.092(3) C13 0.271(6) 0.258(6) 0.216(6) 0.042(6) -0.079(6) -0.101(6) C14 0.280(3) 0.247(3) 0.219(3) 0.060(3) -0.083(3) -0.101(3) C15 0.285(3) 0.249(3) 0.219(3) 0.065(3) -0.091(3) -0.102(3) C16 0.288(3) 0.261(3) 0.227(3) 0.075(3) -0.096(3) -0.100(3) C17 0.286(3) 0.256(3) 0.233(3) 0.080(3) -0.089(3) -0.106(3) C18 0.282(3) 0.259(3) 0.229(3) 0.069(3) -0.097(3) -0.107(3) C19 0.287(3) 0.246(3) 0.223(3) 0.070(3) -0.087(3) -0.104(3) C20 0.287(4) 0.261(4) 0.246(4) 0.096(4) -0.087(4) -0.093(4) C21 0.202(3) 0.212(3) 0.210(3) -0.008(3) 0.015(3) -0.004(3) C28 0.254(2) 0.255(2) 0.260(2) 0.070(2) 0.070(2) 0.085(2) C29 0.250(2) 0.251(2) 0.256(2) 0.056(2) 0.067(2) 0.075(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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 S1 Ag1 S1 117.97(3) . 9_456 S1 Ag1 S1 117.97(3) . 5_465 S1 Ag1 S1 117.97(3) 9_456 5_465 S2 Ag2 S1 121.12(8) . . S2 Ag2 S2 117.70(4) . 21_565 S1 Ag2 S2 116.22(8) . 21_565 C11 S1 Ag2 101.6(2) . . C11 S1 Ag1 109.2(2) . . Ag2 S1 Ag1 89.43(8) . . C21 S2 Ag2 108.0(2) . . C21 S2 Ag2 101.57(19) . 17_556 Ag2 S2 Ag2 90.67(8) . 17_556 C11 N11 H11A 120.0 . . C11 N11 H11B 120.0 . . H11A N11 H11B 120.0 . . C11 N12 N13 115.2(6) . . C12 N13 N12 107.6(5) . . C20 N14 C17 127.5(8) . . C20 N14 H14A 116.3 . . C17 N14 H14A 116.3 . . C20 N15 C20 105.3(11) . 10_554 N12 C11 N11 119.9(6) . . N12 C11 S1 132.0(5) . . N11 C11 S1 108.1(4) . . N13 C12 C13 130.6(6) . . N13 C12 C14 114.7(5) . . C13 C12 C14 114.7(5) . . C12 C13 H13A 109.5 . . C12 C13 H13B 109.5 . . H13A C13 H13B 109.5 . . C12 C13 H13C 109.5 . . H13A C13 H13C 109.5 . . H13B C13 H13C 109.5 . . C19 C14 C15 117.8(5) . . C19 C14 C12 123.2(5) . . C15 C14 C12 119.0(5) . . C16 C15 C14 120.8(6) . . C16 C15 H15A 119.6 . . C14 C15 H15A 119.6 . . C15 C16 C17 119.1(6) . . C15 C16 H16A 120.4 . . C17 C16 H16A 120.4 . . C18 C17 C16 120.7(6) . . C18 C17 N14 125.6(6) . . C16 C17 N14 113.6(6) . . C17 C18 C19 119.4(6) . . C17 C18 H18A 120.3 . . C19 C18 H18A 120.3 . . C18 C19 C14 121.5(6) . . C18 C19 H19A 119.2 . . C14 C19 H19A 119.2 . . N15 C20 N14 119.3(10) . . N15 C20 N15 134.6(11) . 7_454 N14 C20 N15 105.5(9) . 7_454 N22 C21 N22' 55.3(6) . . N22 C21 N21' 80.4(6) . . N22' C21 N21' 119.5(7) . . N22 C21 N21 122.6(8) . . N22' C21 N21 76.5(7) . . N21' C21 N21 101.7(7) . . N22 C21 S2 126.4(6) . . N22' C21 S2 117.1(6) . . N21' C21 S2 122.3(5) . . N21 C21 S2 101.1(6) . . C21 N21 H21A 123.0 . . C21 N21 H21B 116.9 . . H21A N21 H21B 120.0 . . C21 N22 N23 115.2(8) . . C21 N22 H22A 118.3 . . N23 N22 H22A 126.0 . . C22 N23 N22 109.3(8) . . C30 N24 C27 100.2(14) . . C30 N24 H24A 126.3 . . C27 N24 H24A 133.1 . . C30 N24 H24B 102.3 . . C27 N24 H24B 139.1 . . H24A N24 H24B 43.8 . . C30 N25 C30 112(2) 8 . N23 C22 C23 135.6(8) . . N23 C22 C24 111.7(7) . . C23 C22 C24 112.1(6) . . C29 C24 C25 115.7(4) . . C29 C24 C22 122.3(4) . . C25 C24 C22 118.4(4) . . C24 C25 C26 117.2(4) . . C24 C25 H25A 107.6 . . C26 C25 H25A 110.8 . . C25 C26 C27 115.0(5) . . C25 C26 H26A 114.7 . . C27 C26 H26A 130.2 . . C26 C27 C28 113.2(4) . . C26 C27 N24 92.6(8) . . C28 C27 N24 110.9(9) . . N25 C30 N24 125(2) 11_455 . N25 C30 N25 128(2) 11_455 . N24 C30 N25 107.2(19) . . C27' C28 C29 118.8(3) . . C27' C28 C27 75.5(6) . . C29 C28 C27 116.1(4) . . C27' C28 H28A 116.2 . . C29 C28 H28A 110.4 . . C27 C28 H28A 116.1 . . C24 C29 C28 117.0(3) . . C24 C29 C24' 80.7(4) . . C28 C29 C24' 116.0(3) . . C24 C29 H29A 109.6 . . C28 C29 H29A 117.0 . . C24' C29 H29A 111.0 . . C21 N21' H21C 121.7 . . C21 N21' H21D 118.3 . . H21C N21' H21D 120.0 . . C21 N22' N23' 121.3(8) . . C21 N22' H22B 117.6 . . N23' N22' H22B 121.1 . . C22' N23' N22' 118.0(8) . . C30' N24' C27' 126.7(17) . . C30' N24' H24A 119.1 . . C27' N24' H24A 97.1 . . C30' N24' H24B 116.7 . . C27' N24' H24B 116.2 . . H24A N24' H24B 39.9 . . C30' N25' C30' 113(2) 8 . N23' C22' C23' 126.9(8) . . N23' C22' C24' 111.7(7) . . C23' C22' C24' 119.6(7) . . C22' C23' H23D 109.5 . . C22' C23' H23E 109.5 . . H23D C23' H23E 109.5 . . C22' C23' H23F 109.5 . . H23D C23' H23F 109.5 . . H23E C23' H23F 109.5 . . C25' C24' C29 115.7(4) . . C25' C24' C22' 115.7(4) . . C29 C24' C22' 118.5(4) . . C25' C26' C27' 117.1(4) . . C25' C26' H26B 123.6 . . C27' C26' H26B 118.3 . . C26' C25' C24' 117.8(4) . . C26' C25' H25B 117.9 . . C24' C25' H25B 124.1 . . C28 C27' C26' 115.6(4) . . C28 C27' N24' 124.3(7) . . C26' C27' N24' 110.2(7) . . N25' C30' N25' 125(2) 11_455 . N25' C30' N24' 124(2) 11_455 . N25' C30' N24' 110(2) . . H2WA O2W H2WB 92(2) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ag1 S1 2.515(2) . Ag1 S1 2.515(2) 9_456 Ag1 S1 2.515(2) 5_465 Ag2 S2 2.475(3) . Ag2 S1 2.482(3) . Ag2 S2 2.511(3) 21_565 S1 C11 1.734(7) . S2 C21 1.792(6) . S2 Ag2 2.511(3) 17_556 N11 C11 1.440(7) . N11 H11A 0.8700 . N11 H11B 0.8700 . N12 C11 1.248(7) . N12 N13 1.351(7) . N13 C12 1.281(7) . N14 C20 1.355(12) . N14 C17 1.472(9) . N14 H14A 0.8700 . N15 C20 1.301(12) . N15 C20 1.401(12) 10_554 C12 C13 1.541(7) . C12 C14 1.555(8) . C13 H13A 0.9700 . C13 H13B 0.9700 . C13 H13C 0.9700 . C14 C19 1.373(7) . C14 C15 1.395(7) . C15 C16 1.362(7) . C15 H15A 0.9400 . C16 C17 1.383(8) . C16 H16A 0.9400 . C17 C18 1.353(7) . C18 C19 1.371(7) . C18 H18A 0.9400 . C19 H19A 0.9400 . C20 N15 1.401(12) 7_454 C21 N22 1.216(8) . C21 N22' 1.220(8) . C21 N21' 1.450(9) . C21 N21 1.458(9) . N21 H21A 0.8999 . N21 H21B 0.9001 . N22 N23 1.357(9) . N22 H22A 0.9001 . N23 C22 1.282(8) . N24 C30 1.36(3) . N24 C27 1.722(19) . N24 H24A 0.9001 . N24 H24B 1.3015 . N25 C30 1.35(3) 8 N25 C30 1.48(3) . C22 C23 1.538(10) . C22 C24 1.590(9) . C23 H23A 0.9700 . C23 H23B 0.9700 . C23 H23C 0.9700 . C24 C29 1.384(4) . C24 C25 1.385(5) . C25 C26 1.388(5) . C25 H25A 0.9595 . C26 C27 1.392(5) . C26 H26A 0.9597 . C27 C28 1.392(4) . C30 N25 1.35(3) 11_455 C28 C27' 1.381(4) . C28 C29 1.385(3) . C28 H28A 0.9600 . C29 C24' 1.388(5) . C29 H29A 0.9602 . N21' H21C 0.8997 . N21' H21D 0.9005 . N22' N23' 1.348(9) . N22' H22B 0.8996 . N23' C22' 1.301(9) . N24' C30' 1.32(3) . N24' C27' 1.531(17) . N24' H24A 1.3826 . N24' H24B 0.8997 . N25' C30' 1.29(3) 8 N25' C30' 1.30(3) . C22' C23' 1.561(10) . C22' C24' 1.631(9) . C23' H23D 0.9700 . C23' H23E 0.9700 . C23' H23F 0.9700 . C24' C25' 1.384(5) . C26' C25' 1.382(5) . C26' C27' 1.387(5) . C26' H26B 0.9599 . C25' H25B 0.9597 . C30' N25' 1.29(3) 11_455 O2W H2WA 0.967(18) . O2W H2WB 0.965(16) . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.002 -0.006 0.000 28143 8759 ' ' loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure {a852543b-5d75-4bc3-9ed1-d55b92182355} y y y loop_ _publcif_info_exptl_table_extra_item sin_theta_over_lambda_max loop_ _publcif_info_tables.block_id _publcif_info_tables.reference_item {a852543b-5d75-4bc3-9ed1-d55b92182355} '_publcif_info_datablock.publ_exptl' loop_ _publcif_info_cif.paper_type EX