#------------------------------------------------------------------------------ #$Date: 2020-05-01 03:17:37 +0300 (Fri, 01 May 2020) $ #$Revision: 251344 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557976.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_1557976 loop_ _publ_author_name 'Li, Ya-Hui' 'Wang, Zhao-Yang' 'Ma, Bing' 'Xu, Hong' 'Zang, Shuang-Quan' 'Mak, Thomas C. W.' _publ_section_title ; Self-Assembly of Thiolate-Protected Silver Coordination Polymers Regulated by POMs ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D0NR00342E _journal_year 2020 _chemical_formula_moiety '0.5(C116 H246 Ag36 N10 S24), 3(Mo6 O19), 2(C2 H3 N)' _chemical_formula_sum 'C62 H129 Ag18 Mo18 N7 O57 S12' _chemical_formula_weight 5938.01 _chemical_name_systematic Ag18-Mo6 _space_group_crystal_system orthorhombic _space_group_IT_number 60 _space_group_name_Hall '-P 2n 2ab' _space_group_name_H-M_alt 'P b c n' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2019-08-10 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-08-30 deposited with the CCDC. 2020-04-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 27.3167(2) _cell_length_b 19.80926(14) _cell_length_c 27.71777(16) _cell_measurement_reflns_used 34004 _cell_measurement_temperature 200.00(10) _cell_measurement_theta_max 72.4500 _cell_measurement_theta_min 2.7280 _cell_volume 14998.74(18) _computing_cell_refinement 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 200.00(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 60.00 99.00 0.50 0.70 -- 45.50 57.00 -60.00 78 2 \w 24.00 55.00 0.50 0.70 -- 45.50 57.00 -60.00 62 3 \w 17.00 65.00 0.50 0.70 -- 45.50 57.00 0.00 96 4 \w 7.00 134.00 0.50 0.70 -- 45.50 82.00-180.00 254 5 \w 90.00 127.00 0.50 2.00 -- 100.10 -61.00 30.00 74 6 \w 46.00 86.00 0.50 2.00 -- 100.10 -82.00 0.00 80 7 \w 14.00 122.00 0.50 2.00 -- 100.10 -77.00 30.00 216 8 \w 69.00 102.00 0.50 2.00 -- 100.10 45.00 -60.00 66 9 \w 23.00 49.00 0.50 2.00 -- 100.10 -61.00 30.00 52 10 \w 122.00 172.00 0.50 2.00 -- 100.10 45.00 -60.00 100 11 \w 116.00 146.00 0.50 2.00 -- 100.10 -30.00 150.00 60 12 \w 19.00 92.00 0.50 2.00 -- 100.10 -30.00 150.00 146 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0201925000 _diffrn_orient_matrix_UB_12 -0.0322257000 _diffrn_orient_matrix_UB_13 0.0465087000 _diffrn_orient_matrix_UB_21 0.0029035000 _diffrn_orient_matrix_UB_22 -0.0688705000 _diffrn_orient_matrix_UB_23 -0.0256217000 _diffrn_orient_matrix_UB_31 0.0525864000 _diffrn_orient_matrix_UB_32 0.0162197000 _diffrn_orient_matrix_UB_33 -0.0164468000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0429 _diffrn_reflns_av_unetI/netI 0.0343 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 56711 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.593 _diffrn_reflns_theta_min 2.755 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 32.382 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.16598 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellowish _exptl_crystal_colour_modifier yellowish _exptl_crystal_density_diffrn 2.630 _exptl_crystal_description block _exptl_crystal_F_000 11200 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 3.401 _refine_diff_density_min -2.097 _refine_diff_density_rms 0.196 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.102 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 859 _refine_ls_number_reflns 14604 _refine_ls_number_restraints 80 _refine_ls_restrained_S_all 1.103 _refine_ls_R_factor_all 0.0545 _refine_ls_R_factor_gt 0.0515 _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^)+(0.0397P)^2^+242.7789P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1275 _refine_ls_wR_factor_ref 0.1291 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13574 _reflns_number_total 14604 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0nr00342e2.cif _cod_data_source_block ag18-mo6 _cod_original_cell_volume 14998.72(18) _cod_database_code 1557976 _shelxl_version_number 2013-2 _chemical_oxdiff_usercomment 'C H O N ' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.140 _shelx_estimated_absorpt_t_min 0.140 _reflns_odcompleteness_completeness 99.85 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C32-C29 = C30-C29 = C29-C31 1.53 with sigma of 0.01 C27-C25 = C28-C25 = C26-C25 1.53 with sigma of 0.01 C21-C22 = C21-C24 = C23-C21 1.53 with sigma of 0.01 C18-C17 = C17-C19 = C17-C20 1.53 with sigma of 0.01 C2A-C1A = C2B-C1B 1.53 with sigma of 0.01 N4B-C1B = N4A-C1A 1.1 with sigma of 0.01 C8-C7 1.5 with sigma of 0.02 C30-C29 = C32-C29 = C29-C31 1.53 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1 Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C30) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(Ag2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(N4B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Others Sof(Ag9A)=1-FVAR(1) Sof(Ag9B)=FVAR(1) Fixed Sof: N4A(0.5) C1A(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) N4B(0.5) C1B(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5) H2BC(0.5) N2(0.5) C7(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) 5.a Idealised Me refined as rotating group: C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B, H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A, H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B, H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A, H32B,H32C), C2A(H2AA,H2AB,H2AC), C2B(H2BA,H2BB,H2BC), C8(H8A,H8B,H8C), C4(H4A, H4B,H4C) ; _shelx_res_file ; TITL hy in Pbcn #60 REM reset to Pbcn #60 CELL 1.54184 27.316667 19.809259 27.717769 90 90 90 ZERR 4 0.000196 0.000142 0.000165 0 0 0 LATT 1 SYMM 0.5-X,0.5-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,+Y,0.5-Z SFAC C H Ag Mo N O S UNIT 248 516 72 72 28 228 48 DFIX 1.53 0.01 C32 C29 C30 C29 C29 C31 DFIX 1.53 0.01 C27 C25 C28 C25 C26 C25 DFIX 1.53 0.01 C21 C22 C21 C24 C23 C21 DFIX 1.53 0.01 C18 C17 C17 C19 C17 C20 DFIX 1.53 0.01 C2A C1A C2B C1B DFIX 1.1 0.01 N4B C1B N4A C1A DFIX 1.5 C8 C7 DFIX 1.53 0.01 C30 C29 C32 C29 C29 C31 ISOR 0.01 0.02 C11 C12 ISOR 0.01 0.1 N2 ISOR 0.01 0.02 C8 ISOR 0.01 0.02 C30 C32 C4 ISOR 0.01 0.02 Ag2 ISOR 0.01 0.02 N4B ISOR 0.01 0.02 C7 L.S. 20 0 0 PLAN 4 SIZE 0.1 0.1 0.1 BIND Ag9B N2 FREE Ag9B H31c ABIN HTAB fmap 2 53 acta OMIT 8 1 10 OMIT 5 2 6 OMIT 10 1 12 OMIT 8 1 12 OMIT 13 3 14 OMIT 2 3 12 OMIT 0 0 2 OMIT 0 4 3 OMIT 0 2 1 OMIT 14 3 4 OMIT 8 3 12 OMIT 5 17 1 OMIT 7 15 21 OMIT 9 13 19 OMIT 1 3 2 OMIT 24 5 20 OMIT 1 3 22 OMIT 0 0 6 OMIT 1 3 0 OMIT 16 3 6 OMIT 4 0 2 OMIT 8 3 10 OMIT 0 6 1 OMIT 0 0 4 OMIT 16 2 4 OMIT 8 1 8 OMIT 8 3 14 OMIT 8 14 19 OMIT 4 6 1 OMIT 14 1 4 OMIT 0 6 5 OMIT 0 4 1 OMIT 20 5 22 OMIT 1 6 33 OMIT 2 16 3 REM REM REM WGHT 0.039700 242.778900 FVAR 0.35793 0.71730 AG1 3 0.567393 0.411957 0.076934 11.00000 0.05108 0.02897 = 0.03050 -0.00165 -0.00431 -0.00994 AG2 3 0.588451 0.617570 0.081587 11.00000 0.07076 0.03009 = 0.04685 0.01034 -0.01096 -0.00300 AG3 3 0.687795 0.521639 0.073454 11.00000 0.03375 0.04002 = 0.02793 -0.00115 0.00430 -0.00315 AG4 3 0.780509 0.436782 -0.004250 11.00000 0.03853 0.04127 = 0.03167 -0.00827 0.00371 -0.00322 AG5 3 0.787945 0.632311 -0.001210 11.00000 0.04502 0.04164 = 0.03068 0.00788 0.00208 -0.00248 AG6 3 0.766445 0.779363 -0.088274 11.00000 0.04111 0.04556 = 0.03285 -0.00182 0.00239 0.01352 AG7 3 0.657622 0.761470 0.002272 11.00000 0.06323 0.04555 = 0.02875 0.00372 0.00396 -0.00216 AG8 3 0.890097 0.762308 0.002349 11.00000 0.04548 0.03375 = 0.03285 -0.00383 -0.00226 0.00498 S1 7 0.609199 0.508231 0.109310 11.00000 0.03247 0.02623 = 0.01534 0.00185 -0.00300 -0.00281 S2 7 0.769684 0.533276 0.045605 11.00000 0.03137 0.03325 = 0.02481 0.00023 0.00162 -0.00092 S3 7 0.831601 0.712329 -0.049898 11.00000 0.03388 0.02757 = 0.02640 -0.00087 0.00478 0.00422 S4 7 0.698171 0.840365 -0.050403 11.00000 0.02941 0.03502 = 0.02368 -0.00230 -0.00053 0.00396 S5 7 0.587231 0.727781 0.048784 11.00000 0.04993 0.02620 = 0.02674 0.00202 -0.00698 -0.00621 S6 7 0.952510 0.798229 0.056199 11.00000 0.03871 0.02186 = 0.03129 0.00177 0.00419 0.00222 N1 5 0.739164 0.736421 0.049548 11.00000 0.08086 0.07576 = 0.05425 0.00520 -0.01397 0.01434 C5 1 0.759181 0.770224 0.075818 11.00000 0.06364 0.06097 = 0.04610 -0.01207 -0.00615 0.03075 C6 1 0.783682 0.812834 0.107920 11.00000 0.08319 0.09044 = 0.06698 -0.01878 0.00428 0.01251 AFIX 137 H6A 2 0.796503 0.850973 0.090687 11.00000 -1.50000 H6B 2 0.810090 0.788649 0.122868 11.00000 -1.50000 H6C 2 0.761286 0.828157 0.132261 11.00000 -1.50000 AFIX 0 C9 1 0.616315 0.504532 0.176072 11.00000 0.03869 0.05064 = 0.02371 0.00170 -0.00156 0.00175 C10 1 0.566527 0.508961 0.198635 11.00000 0.06113 0.14313 = 0.02643 -0.00079 0.01315 0.01131 AFIX 137 H10A 2 0.551344 0.550792 0.189583 11.00000 -1.50000 H10B 2 0.569603 0.506976 0.233108 11.00000 -1.50000 H10C 2 0.546759 0.471952 0.187661 11.00000 -1.50000 AFIX 0 C11 1 0.641519 0.439794 0.188921 11.00000 0.12792 0.11366 = 0.03193 0.01956 -0.01361 0.05332 AFIX 137 H11A 2 0.617580 0.406858 0.198348 11.00000 -1.50000 H11B 2 0.663736 0.447568 0.215176 11.00000 -1.50000 H11C 2 0.659389 0.423481 0.161471 11.00000 -1.50000 AFIX 0 C12 1 0.647295 0.564054 0.191230 11.00000 0.11930 0.10959 = 0.03952 -0.01061 -0.02296 -0.05293 AFIX 137 H12A 2 0.680542 0.556814 0.181271 11.00000 -1.50000 H12B 2 0.646078 0.568784 0.225678 11.00000 -1.50000 H12C 2 0.634948 0.604383 0.176371 11.00000 -1.50000 AFIX 0 C13 1 0.815486 0.531096 0.095414 11.00000 0.03772 0.03424 = 0.03228 0.00420 -0.00479 0.00435 C14 1 0.808895 0.465878 0.123582 11.00000 0.06830 0.05376 = 0.05525 0.02170 -0.00616 -0.00228 AFIX 137 H14A 2 0.776518 0.464450 0.137014 11.00000 -1.50000 H14B 2 0.832572 0.463930 0.149138 11.00000 -1.50000 H14C 2 0.813432 0.428070 0.102381 11.00000 -1.50000 AFIX 0 C15 1 0.806006 0.591757 0.127783 11.00000 0.06617 0.06355 = 0.04545 -0.01772 -0.00634 0.00106 AFIX 137 H15A 2 0.809327 0.632498 0.109313 11.00000 -1.50000 H15B 2 0.829254 0.591990 0.153755 11.00000 -1.50000 H15C 2 0.773456 0.589050 0.140698 11.00000 -1.50000 AFIX 0 C16 1 0.866371 0.534380 0.072509 11.00000 0.03414 0.06561 = 0.04826 0.01709 -0.00211 -0.00284 AFIX 137 H16A 2 0.870905 0.496168 0.051681 11.00000 -1.50000 H16B 2 0.890812 0.533827 0.097393 11.00000 -1.50000 H16C 2 0.869334 0.575206 0.054078 11.00000 -1.50000 AFIX 0 C17 1 0.868241 0.663570 -0.095323 11.00000 0.04365 0.02734 = 0.02894 -0.00479 0.00806 0.00246 C18 1 0.904743 0.619080 -0.068299 11.00000 0.05603 0.04207 = 0.04291 0.00198 0.01117 0.02033 AFIX 137 H18A 2 0.929595 0.646884 -0.053986 11.00000 -1.50000 H18B 2 0.919614 0.587961 -0.090438 11.00000 -1.50000 H18C 2 0.887968 0.594427 -0.043483 11.00000 -1.50000 AFIX 0 C19 1 0.833233 0.620961 -0.124983 11.00000 0.06096 0.03786 = 0.05546 -0.01739 0.01578 -0.00812 AFIX 137 H19A 2 0.816168 0.590203 -0.104161 11.00000 -1.50000 H19B 2 0.851333 0.595922 -0.148671 11.00000 -1.50000 H19C 2 0.810050 0.649803 -0.140879 11.00000 -1.50000 AFIX 0 C20 1 0.894905 0.714815 -0.126547 11.00000 0.04411 0.04496 = 0.03480 -0.00068 0.00665 0.00507 AFIX 137 H20A 2 0.871467 0.740919 -0.144379 11.00000 -1.50000 H20B 2 0.916175 0.691653 -0.148595 11.00000 -1.50000 H20C 2 0.913914 0.744240 -0.106389 11.00000 -1.50000 AFIX 0 C21 1 0.651333 0.869739 -0.095163 11.00000 0.03272 0.03894 = 0.03007 0.00577 -0.00326 -0.00082 C22 1 0.627685 0.806669 -0.115836 11.00000 0.06955 0.05355 = 0.05406 0.00229 -0.03161 -0.01340 AFIX 137 H22A 2 0.614104 0.780199 -0.090096 11.00000 -1.50000 H22B 2 0.651881 0.780585 -0.132672 11.00000 -1.50000 H22C 2 0.602123 0.819357 -0.137806 11.00000 -1.50000 AFIX 0 C23 1 0.612746 0.911505 -0.068850 11.00000 0.05093 0.08172 = 0.04136 0.00847 -0.00473 0.02533 AFIX 137 H23A 2 0.626696 0.953882 -0.059187 11.00000 -1.50000 H23B 2 0.601749 0.887404 -0.040825 11.00000 -1.50000 H23C 2 0.585513 0.919512 -0.089980 11.00000 -1.50000 AFIX 0 C24 1 0.677871 0.911339 -0.133129 11.00000 0.06206 0.04793 = 0.04308 0.02044 -0.00541 -0.01029 AFIX 137 H24A 2 0.700284 0.882972 -0.150469 11.00000 -1.50000 H24B 2 0.695629 0.947161 -0.117706 11.00000 -1.50000 H24C 2 0.654455 0.930147 -0.155181 11.00000 -1.50000 AFIX 0 C25 1 0.578841 0.792726 0.096038 11.00000 0.04242 0.03834 = 0.04825 -0.00338 0.00820 -0.01148 C26 1 0.620955 0.786698 0.131275 11.00000 0.07484 0.13245 = 0.06295 -0.05285 -0.02230 0.00953 AFIX 137 H26A 2 0.651233 0.784079 0.113792 11.00000 -1.50000 H26B 2 0.616897 0.746668 0.150383 11.00000 -1.50000 H26C 2 0.621443 0.825526 0.151995 11.00000 -1.50000 AFIX 0 C27 1 0.529061 0.783772 0.119495 11.00000 0.06835 0.06892 = 0.07459 -0.02070 0.02927 -0.02337 AFIX 137 H27A 2 0.525054 0.737570 0.129176 11.00000 -1.50000 H27B 2 0.503884 0.795580 0.096852 11.00000 -1.50000 H27C 2 0.526757 0.812501 0.147295 11.00000 -1.50000 AFIX 0 C28 1 0.580838 0.861860 0.071649 11.00000 0.17087 0.03879 = 0.07092 -0.00965 0.04574 -0.00300 AFIX 137 H28A 2 0.551206 0.869170 0.053776 11.00000 -1.50000 H28B 2 0.608325 0.863494 0.050100 11.00000 -1.50000 H28C 2 0.584237 0.896346 0.095752 11.00000 -1.50000 AFIX 0 C29 1 0.955946 0.737737 0.106861 11.00000 0.04446 0.04290 = 0.06298 0.02746 -0.00795 -0.00544 C30 1 0.905464 0.729076 0.128771 11.00000 0.07845 0.11149 = 0.08989 0.05691 0.00742 -0.01343 AFIX 137 H30A 2 0.881154 0.744438 0.106298 11.00000 -1.50000 H30B 2 0.903270 0.755040 0.157935 11.00000 -1.50000 H30C 2 0.900012 0.682265 0.135948 11.00000 -1.50000 AFIX 0 C31 1 0.972622 0.669624 0.086378 11.00000 0.15193 0.04454 = 0.14753 0.03647 0.02545 0.02371 AFIX 137 H31A 2 0.946094 0.649150 0.069001 11.00000 -1.50000 H31B 2 0.982430 0.640546 0.112345 11.00000 -1.50000 H31C 2 0.999784 0.676524 0.064961 11.00000 -1.50000 AFIX 0 C32 1 0.995630 0.761339 0.141143 11.00000 0.08064 0.12284 = 0.08153 0.04633 -0.03519 -0.03157 AFIX 137 H32A 2 1.024429 0.772924 0.123103 11.00000 -1.50000 H32B 2 1.003253 0.725819 0.163475 11.00000 -1.50000 H32C 2 0.984347 0.800223 0.158568 11.00000 -1.50000 AFIX 0 PART 1 AG9B 3 1.020176 0.785897 0.002773 21.00000 0.05250 0.04149 = 0.03349 -0.00157 0.01256 0.00662 N4A 5 0.737098 0.747670 -0.166445 10.50000 0.06893 0.07319 = 0.02777 -0.01599 0.01341 0.00802 C1A 1 0.709649 0.734391 -0.194340 10.50000 0.04765 0.06838 = 0.02753 0.00030 -0.00151 0.01725 C2A 1 0.670213 0.719476 -0.232574 10.50000 0.05855 0.04054 = 0.02015 -0.01360 0.00822 0.00846 AFIX 137 H2AA 2 0.676878 0.745250 -0.261160 10.50000 -1.50000 H2AB 2 0.638627 0.731653 -0.220132 10.50000 -1.50000 H2AC 2 0.670547 0.672228 -0.240270 10.50000 -1.50000 AFIX 0 PART 0 PART 2 AG9A 3 1.014624 0.750829 0.004884 -21.00000 0.04667 0.04540 = 0.02587 -0.00110 0.00870 0.00639 N4B 5 0.770297 0.770057 -0.170194 10.50000 0.06091 0.04547 = 0.03201 -0.01237 0.00176 0.00799 C1B 1 0.790780 0.772702 -0.204045 10.50000 0.05570 0.03915 = 0.03986 0.00135 -0.00674 0.00646 C2B 1 0.824040 0.777264 -0.247824 10.50000 0.04430 0.02664 = 0.02984 0.01312 0.01943 0.00722 AFIX 137 H2BA 2 0.805036 0.789324 -0.275654 10.50000 -1.50000 H2BB 2 0.839458 0.734363 -0.253179 10.50000 -1.50000 H2BC 2 0.848653 0.810986 -0.242316 10.50000 -1.50000 AFIX 0 PART 0 PART -1 N2 5 1.000150 0.626512 0.011100 10.50000 0.12378 0.10933 = 0.12421 0.00598 -0.00197 0.00164 C7 1 1.000332 0.569821 0.005813 10.50000 0.07314 0.06215 = 0.06721 0.00914 -0.00276 -0.00028 C8 1 0.987392 0.497388 0.000098 10.50000 0.08153 0.06834 = 0.03581 0.01439 -0.00375 -0.00555 AFIX 137 H8A 2 1.001201 0.480518 -0.029381 10.50000 -1.50000 H8B 2 0.952428 0.492683 -0.000871 10.50000 -1.50000 H8C 2 1.000188 0.472175 0.026853 10.50000 -1.50000 AFIX 0 PART 0 MO1 4 0.670841 0.458031 -0.152096 11.00000 0.04729 0.04680 = 0.02132 0.00090 0.00633 0.01350 MO2 4 0.647329 0.432755 -0.038010 11.00000 0.03401 0.02566 = 0.01953 0.00372 -0.00389 0.00098 MO3 4 0.561577 0.547725 -0.042729 11.00000 0.04718 0.05477 = 0.02207 0.00857 0.00841 0.02231 MO4 4 0.584770 0.573443 -0.157246 11.00000 0.03885 0.03671 = 0.01801 0.00540 -0.00427 0.00403 MO5 4 0.672628 0.585744 -0.077228 11.00000 0.04755 0.02856 = 0.03641 0.00604 -0.01676 -0.01155 MO6 4 0.559333 0.421180 -0.117826 11.00000 0.04737 0.04106 = 0.04589 0.00850 -0.02108 -0.01823 O1 6 0.616624 0.502916 -0.096319 11.00000 0.02804 0.02778 = 0.01027 0.00228 -0.00245 0.00337 O2 6 0.593233 0.481980 -0.005643 11.00000 0.04508 0.04187 = 0.01657 0.00606 0.00470 0.00948 O3 6 0.525047 0.477772 -0.073767 11.00000 0.03607 0.07975 = 0.04013 0.02108 -0.00112 -0.00746 O4 6 0.548514 0.597415 -0.103271 11.00000 0.05619 0.04835 = 0.03176 0.01206 0.00279 0.02633 O5 6 0.616390 0.605596 -0.035691 11.00000 0.08282 0.03175 = 0.02685 -0.00435 -0.00865 0.01181 O6 6 0.683967 0.512307 -0.028995 11.00000 0.04690 0.03348 = 0.03277 0.00771 -0.01903 -0.00795 O7 6 0.592769 0.380931 -0.065145 11.00000 0.05301 0.03290 = 0.03637 0.00772 -0.00712 -0.01383 O8 6 0.548964 0.493846 -0.164942 11.00000 0.05226 0.04823 = 0.04182 0.01067 -0.02127 -0.01163 O9 6 0.639048 0.625720 -0.128455 11.00000 0.05824 0.02854 = 0.03115 0.00560 -0.00523 -0.00635 O10 6 0.707747 0.529500 -0.120794 11.00000 0.03018 0.06056 = 0.04092 0.01977 0.00280 -0.00647 O11 6 0.684246 0.407508 -0.090926 11.00000 0.04643 0.04323 = 0.03407 -0.00235 -0.00060 0.01888 O12 6 0.615374 0.399909 -0.157455 11.00000 0.08702 0.02834 = 0.03241 -0.01084 -0.01072 0.00243 O13 6 0.639629 0.524194 -0.188178 11.00000 0.05161 0.04971 = 0.02105 0.00374 0.00331 0.00787 O14 6 0.667672 0.382944 0.007241 11.00000 0.04704 0.03362 = 0.03177 0.00797 -0.00639 0.00234 O15 6 0.516502 0.364375 -0.133692 11.00000 0.08434 0.07142 = 0.09308 0.02705 -0.05645 -0.04477 O16 6 0.566026 0.624291 -0.201608 11.00000 0.05904 0.05598 = 0.02840 0.01346 -0.00945 0.01229 O17 6 0.713385 0.644951 -0.059054 11.00000 0.08962 0.04743 = 0.07829 0.01812 -0.04882 -0.03225 O18 6 0.521082 0.582608 -0.004857 11.00000 0.09650 0.08276 = 0.04730 0.03235 0.03454 0.05285 O19 6 0.711117 0.423331 -0.190833 11.00000 0.09089 0.08027 = 0.03572 0.00381 0.01849 0.03657 MO7 4 0.940235 0.418657 0.251444 11.00000 0.05162 0.05486 = 0.02924 -0.00092 -0.00039 -0.02096 MO8 4 0.998474 0.501085 0.166724 11.00000 0.05337 0.04153 = 0.01687 0.00445 0.00390 0.00979 MO9 4 0.940175 0.583972 0.251386 11.00000 0.10540 0.05728 = 0.04036 0.01436 0.02790 0.04912 O20 6 1.000000 0.501376 0.250000 10.50000 0.05247 0.02327 = 0.00831 0.00000 0.00145 0.00000 O21 6 0.904424 0.502116 0.254362 11.00000 0.05098 0.09678 = 0.04141 0.00964 0.00548 0.01870 O22 6 1.000000 0.368143 0.250000 10.50000 0.08906 0.02847 = 0.03329 0.00000 -0.00139 0.00000 O23 6 0.948913 0.435524 0.183924 11.00000 0.05343 0.07008 = 0.03169 -0.00019 -0.00802 -0.01149 O24 6 0.949019 0.567150 0.183947 11.00000 0.09677 0.06326 = 0.03620 0.02046 0.01247 0.04969 O25 6 1.045284 0.433857 0.180398 11.00000 0.05386 0.04848 = 0.02752 -0.00570 0.00786 0.01635 O26 6 1.000000 0.634793 0.250000 10.50000 0.15889 0.02124 = 0.05811 0.00000 0.04757 0.00000 O27 6 1.045403 0.568138 0.180909 11.00000 0.09069 0.04348 = 0.03373 0.00127 0.02419 -0.02193 O28 6 0.995879 0.500791 0.106408 11.00000 0.07902 0.07500 = 0.03482 0.00913 0.00494 0.01515 O29 6 0.896964 0.643432 0.253699 11.00000 0.18581 0.11509 = 0.07198 0.02885 0.05134 0.11449 O30 6 0.896670 0.359266 0.253882 11.00000 0.08747 0.13627 = 0.05141 -0.00834 0.00596 -0.07595 N3 5 0.762110 0.629010 -0.280506 11.00000 0.14206 0.14523 = 0.11079 -0.04837 -0.02981 0.06256 C3 1 0.772320 0.581307 -0.258602 11.00000 0.06710 0.12443 = 0.06252 -0.00610 -0.00626 0.00946 C4 1 0.787090 0.524645 -0.233236 11.00000 0.10255 0.12557 = 0.09974 0.04030 -0.01055 -0.01892 AFIX 137 H4A 2 0.773135 0.485077 -0.247754 11.00000 -1.50000 H4B 2 0.776226 0.528121 -0.200392 11.00000 -1.50000 H4C 2 0.822148 0.521449 -0.233975 11.00000 -1.50000 AFIX 0 HKLF 4 REM hy in Pbcn #60 REM R1 = 0.0515 for 13574 Fo > 4sig(Fo) and 0.0545 for all 14604 data REM 859 parameters refined using 80 restraints END WGHT 0.0397 242.7757 REM Instructions for potential hydrogen bonds EQIV $1 -x+3/2, y+1/2, z HTAB C6 O14_$1 EQIV $2 -x+3/2, -y+3/2, z+1/2 HTAB C6 N3_$2 HTAB C18 N2 HTAB C22 N4A EQIV $3 -x+1, -y+1, -z HTAB C27 O15_$3 EQIV $4 x-1/2, -y+3/2, -z HTAB C28 N2_$4 HTAB C31 O24 HTAB C31 N2 EQIV $5 x, -y+1, z-1/2 HTAB C2B O30_$5 HTAB C4 O19 HTAB C4 O21_$5 REM Highest difference peak 3.401, deepest hole -2.097, 1-sigma level 0.196 Q1 1 0.5828 0.6256 0.1174 11.00000 0.05 3.40 Q2 1 0.6814 0.7596 -0.2638 11.00000 0.05 1.64 Q3 1 0.9384 0.7987 0.1599 11.00000 0.05 1.62 Q4 1 0.7880 0.7937 -0.2850 11.00000 0.05 1.53 ; _shelx_res_checksum 38928 _shelx_fab_file ; 0 0 8 41.8071 -5.5093 0 0 10 -16.3141 8.6720 0 0 12 7.6172 -10.7143 0 0 14 -8.8575 8.0901 0 0 16 6.5706 -5.7529 0 0 18 -4.3214 5.9390 0 0 20 3.1692 -6.3254 0 0 22 -0.9920 6.8068 0 0 24 1.1781 -6.3874 0 0 26 -1.8685 4.1844 0 0 28 0.3158 -3.1734 0 0 30 -0.4904 3.7895 0 0 32 1.2355 -3.0403 0 0 34 1.0858 1.5320 0 2 0 -95.8555 -9.7770 0 2 2 83.1999 10.6531 0 2 4 -59.4982 -7.1089 0 2 5 -43.3817 1.4891 0 2 6 41.0332 5.3163 0 2 7 33.6127 -2.4277 0 2 8 -25.0213 -5.3148 0 2 9 -18.1213 3.7465 0 2 10 10.7348 2.9677 0 2 11 8.1502 -5.7336 0 2 12 -4.1923 -1.3073 0 2 13 -9.8609 4.9804 0 2 14 2.8349 3.3104 0 2 15 10.1423 -3.2674 0 2 16 -1.9130 -4.3812 0 2 17 -6.1688 2.6519 0 2 18 2.2600 2.5905 0 2 19 3.2027 -2.4633 0 2 20 -2.9372 -1.8773 0 2 21 -0.7888 3.3797 0 2 22 2.3843 2.3793 0 2 23 0.5305 -3.9363 0 2 24 -2.2634 -1.6757 0 2 25 -2.7565 2.0756 0 2 26 2.4613 1.5080 0 2 27 2.8224 -1.0063 0 2 28 -1.9017 -2.9016 0 2 29 -2.2020 1.9766 0 2 30 1.4000 3.2011 0 2 31 3.5838 -1.4224 0 2 32 -0.1973 -2.5649 0 2 33 -2.6970 0.0720 0 4 0 5.5423 1.8173 0 4 2 -9.2740 -1.0241 0 4 4 11.0109 1.6825 0 4 6 -5.3095 -1.3138 0 4 7 -31.1446 -6.5429 0 4 8 2.6805 0.9128 0 4 9 18.7207 5.8481 0 4 10 -3.7544 -1.6640 0 4 11 -11.1941 -3.9157 0 4 12 0.5490 1.6655 0 4 13 10.6190 4.9849 0 4 14 3.4559 -1.3592 0 4 15 -9.0431 -6.6295 0 4 16 -2.5696 1.5303 0 4 17 5.6595 5.8357 0 4 18 -0.8494 -0.8873 0 4 19 -3.5497 -4.6114 0 4 20 3.9242 0.7089 0 4 21 2.1489 3.9514 0 4 22 -4.5345 -1.6482 0 4 23 -2.7500 -3.3146 0 4 24 2.0714 1.0011 0 4 25 5.1672 3.3438 0 4 26 -0.7575 0.1156 0 4 27 -6.0006 -3.7208 0 4 28 1.4988 0.7531 0 4 29 5.9969 3.6105 0 4 30 0.0520 -0.7972 0 4 31 -5.6853 -3.5789 0 4 32 -2.7788 -0.6490 0 4 33 2.1080 3.7544 0 6 0 37.2179 6.5452 0 6 2 -29.3115 -6.6904 0 6 3 37.8413 0.0800 0 6 4 16.8211 4.5339 0 6 6 -10.6326 -5.4153 0 6 7 18.7204 -0.4916 0 6 8 5.8986 6.1646 0 6 9 -14.6429 -0.0979 0 6 10 -2.0695 -4.6512 0 6 11 12.1914 0.6583 0 6 12 3.3621 4.8451 0 6 13 -8.9789 -0.9035 0 6 14 -5.2659 -5.8814 0 6 15 5.5529 1.2055 0 6 16 3.4346 5.1817 0 6 17 -3.4610 -0.9641 0 6 18 0.0264 -4.6496 0 6 19 3.5245 0.3507 0 6 20 -2.8714 4.2898 0 6 21 -3.8478 -0.3943 0 6 22 2.6954 -3.1586 0 6 23 2.4977 0.3614 0 6 24 0.2927 3.1533 0 6 25 -1.7777 0.1886 0 6 26 -1.2329 -3.5966 0 6 27 3.5495 -0.0939 0 6 28 0.5587 2.9087 0 6 29 -4.5527 0.0537 0 6 30 -2.3881 -3.1832 0 6 31 2.2333 -0.9603 0 6 32 3.4122 4.2253 0 8 0 -45.6021 2.0361 0 8 1 4.7542 -5.8590 0 8 2 40.5730 -2.1713 0 8 3 -6.8491 4.3097 0 8 4 -29.2792 2.6752 0 8 5 7.9118 -4.4916 0 8 6 18.0481 -2.4008 0 8 7 -8.1336 5.4959 0 8 8 -10.0793 2.2715 0 8 9 8.2552 -4.1086 0 8 10 6.5347 -2.0877 0 8 11 -6.8289 3.3825 0 8 12 -6.5115 1.3056 0 8 13 3.9511 -4.2369 0 8 14 6.0463 -1.2189 0 8 15 -1.1595 3.7134 0 8 16 -3.1112 1.7156 0 8 17 0.1098 -3.1833 0 8 18 0.5500 -1.4744 0 8 19 -1.3689 3.6340 0 8 20 -0.2347 1.2820 0 8 21 1.3085 -2.9572 0 8 22 0.0631 -1.6829 0 8 23 1.9263 2.4663 0 8 24 1.2429 1.5436 0 8 25 -2.7667 -3.0992 0 8 26 -2.0776 -1.1281 0 8 27 -0.4618 2.6812 0 8 28 1.2465 1.3432 0 8 29 1.2084 -2.6663 0 8 30 0.0674 -1.3843 0 8 31 1.4547 4.3774 0 8 32 0.0335 0.6934 0 10 0 27.0762 -3.6015 0 10 1 22.9823 -3.1406 0 10 2 -24.3790 2.9902 0 10 3 -17.5599 3.9055 0 10 4 18.9401 -2.6734 0 10 5 9.2538 -3.3370 0 10 6 -13.8036 3.5175 0 10 7 -1.3828 3.1002 0 10 8 8.8333 -3.2043 0 10 9 -3.2268 -4.0628 0 10 10 -5.2682 2.3653 0 10 11 3.2508 3.4817 0 10 12 4.6694 -2.7526 0 10 13 -0.5507 -2.6226 0 10 14 -3.9201 2.8240 0 10 15 -0.7885 3.5008 0 10 16 1.4369 -2.2511 0 10 17 -0.4168 -3.3157 0 10 18 -1.1405 2.2988 0 10 19 0.6952 2.0104 0 10 20 2.2716 -2.0951 0 10 21 1.8469 -2.3312 0 10 22 0.3630 1.6457 0 10 23 -3.5169 2.5545 0 10 24 -4.1150 -1.9396 0 10 25 1.3351 -1.5707 0 10 26 3.7426 1.7632 0 10 27 1.4260 1.6498 0 10 28 -2.2357 -1.4151 0 10 29 -0.8809 -1.6575 0 10 30 2.7718 2.6024 0 10 31 -1.2511 -0.0794 0 12 0 -0.6245 -3.8786 0 12 1 -21.5840 0.9789 0 12 2 0.9765 4.6969 0 12 3 16.1909 -0.7778 0 12 4 -2.8196 -4.5410 0 12 5 -10.0647 0.8033 0 12 6 5.6275 3.5846 0 12 7 4.2760 -0.9031 0 12 8 -7.1625 -4.2907 0 12 9 0.8985 0.9547 0 12 10 7.1127 4.4737 0 12 11 -1.8278 -1.0173 0 12 12 -5.6520 -3.1653 0 12 13 -0.5728 1.0158 0 12 14 3.2269 3.5060 0 12 15 0.7482 -0.9535 0 12 16 -3.1334 -4.2059 0 12 17 0.2031 0.7343 0 12 18 5.4705 3.0091 0 12 19 1.8400 -0.2383 0 12 20 -4.1993 -2.6696 0 12 21 -3.6696 0.0702 0 12 22 -1.1477 3.3055 0 12 23 1.9876 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0.7112 31 8 2 0.7144 1.3647 31 8 3 2.1942 -0.4767 31 8 4 -1.0937 -0.7829 31 8 5 -2.0301 -0.0005 31 8 6 1.2286 0.3472 31 8 7 1.1458 0.1679 31 9 0 0.4280 0.2824 31 9 1 -0.5660 0.3303 31 9 2 -0.5227 -0.6738 31 9 3 0.0751 -0.5951 31 9 4 0.4449 0.8616 32 0 0 2.6922 1.0597 32 0 2 -0.8567 -0.8779 32 0 4 -1.0543 -0.2450 32 0 6 -0.7694 1.5023 32 0 8 2.5570 -1.3330 32 1 1 1.0959 0.5935 32 1 2 0.1963 -0.6604 32 1 3 -1.5516 -0.1488 32 1 4 0.6149 0.6213 32 1 5 0.2284 0.9363 32 1 6 -0.8011 -0.6231 32 1 7 0.3360 -0.8013 32 1 8 0.1333 -0.5360 32 1 9 -0.8809 -0.0791 32 2 0 -1.1759 -2.5057 32 2 1 -1.9011 0.3040 32 2 2 0.8011 -0.0009 32 2 3 -0.8698 -0.2232 32 2 4 -0.8505 -0.7198 32 2 5 1.7688 1.6118 32 2 6 2.2787 0.1868 32 2 7 -0.1837 -1.2951 32 2 8 -3.0804 2.0657 32 2 9 0.3539 0.5276 32 3 1 -0.6930 -1.4931 32 3 2 -0.6727 0.2036 32 3 3 1.8638 1.0601 32 3 4 -0.4152 -0.2427 32 3 5 -1.8100 -1.5274 32 3 6 0.8797 -0.5851 32 3 7 0.3220 0.8948 32 3 8 0.0241 0.8067 32 3 9 0.7830 0.8530 32 4 0 -2.0930 2.9044 32 4 1 1.5958 0.2201 32 4 2 0.6269 -1.0539 32 4 3 -0.3250 0.0159 32 4 4 1.7433 1.4787 32 4 5 0.3497 0.3001 32 4 6 -2.2797 -1.5530 32 4 7 -1.5736 0.8130 32 4 8 1.7243 0.2797 32 4 9 0.9149 -1.6091 32 5 1 0.2305 0.7394 32 5 2 0.6960 -0.0981 32 5 3 -1.3383 -1.2968 32 5 4 -0.7606 -0.0340 32 5 5 1.9655 0.9854 32 5 6 0.0485 0.9439 32 5 7 -0.4058 -0.0719 32 5 8 0.3994 -0.3071 32 6 0 2.0079 -0.3748 32 6 1 1.0284 -0.7805 32 7 2 -0.4811 0.6353 32 7 3 0.8593 1.4044 32 7 4 1.2623 -0.2558 32 7 5 -1.3447 -0.5444 33 1 1 0.9795 -1.2251 33 1 2 -0.8027 -1.1888 33 1 3 -0.5655 -0.1112 33 2 1 1.0947 -0.0579 33 2 2 -1.4250 -0.0679 33 2 3 -0.8791 -0.7190 33 2 4 0.9512 -0.7602 33 3 0 0.7261 -1.3854 33 3 1 -2.8636 1.1680 33 3 2 -0.3571 1.7319 33 3 3 2.3173 -0.0863 33 3 4 0.0804 -0.7068 33 4 1 -0.9259 -1.0294 33 4 2 -0.4106 0.3987 33 4 3 1.3418 -0.1753 33 4 4 -0.8897 0.5552 33 5 1 0.8736 0.2132 33 5 2 3.0625 -1.7191 0 0 0 0.0 0.0 ; _shelx_fab_checksum 25001 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 3.887 _oxdiff_exptl_absorpt_empirical_full_min 0.600 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.56739(3) 0.41196(3) 0.07693(2) 0.03685(16) Uani 1 1 d . . . . . Ag2 Ag 0.58845(3) 0.61757(4) 0.08159(3) 0.0492(2) Uani 1 1 d . U . . . Ag3 Ag 0.68779(2) 0.52164(3) 0.07345(2) 0.03390(15) Uani 1 1 d . . . . . Ag4 Ag 0.78051(3) 0.43678(4) -0.00425(2) 0.03716(16) Uani 1 1 d . . . . . Ag5 Ag 0.78795(3) 0.63231(4) -0.00121(2) 0.03911(16) Uani 1 1 d . . . . . Ag6 Ag 0.76645(3) 0.77936(4) -0.08827(2) 0.03984(16) Uani 1 1 d . . . . . Ag7 Ag 0.65762(3) 0.76147(4) 0.00227(2) 0.04584(18) Uani 1 1 d . . . . . Ag8 Ag 0.89010(3) 0.76231(3) 0.00235(2) 0.03736(16) Uani 1 1 d . . . . . S1 S 0.60920(7) 0.50823(9) 0.10931(6) 0.0247(4) Uani 1 1 d . . . . . S2 S 0.76968(8) 0.53328(11) 0.04560(7) 0.0298(4) Uani 1 1 d . . . . . S3 S 0.83160(8) 0.71233(10) -0.04990(7) 0.0293(4) Uani 1 1 d . . . . . S4 S 0.69817(7) 0.84037(11) -0.05040(7) 0.0294(4) Uani 1 1 d . . . . . S5 S 0.58723(9) 0.72778(10) 0.04878(8) 0.0343(5) Uani 1 1 d . . . . . S6 S 0.95251(8) 0.79823(10) 0.05620(8) 0.0306(4) Uani 1 1 d . . . . . N1 N 0.7392(5) 0.7364(6) 0.0495(4) 0.070(3) Uani 1 1 d . . . . . C5 C 0.7592(5) 0.7702(6) 0.0758(4) 0.057(3) Uani 1 1 d . . . . . C6 C 0.7837(6) 0.8128(8) 0.1079(5) 0.080(4) Uani 1 1 d . . . . . H6A H 0.7965 0.8510 0.0907 0.120 Uiso 1 1 calc GR . . . . H6B H 0.8101 0.7886 0.1229 0.120 Uiso 1 1 calc GR . . . . H6C H 0.7613 0.8282 0.1323 0.120 Uiso 1 1 calc GR . . . . C9 C 0.6163(4) 0.5045(5) 0.1761(3) 0.038(2) Uani 1 1 d . . . . . C10 C 0.5665(5) 0.5090(9) 0.1986(4) 0.077(5) Uani 1 1 d . . . . . H10A H 0.5513 0.5508 0.1896 0.115 Uiso 1 1 calc GR . . . . H10B H 0.5696 0.5070 0.2331 0.115 Uiso 1 1 calc GR . . . . H10C H 0.5468 0.4720 0.1877 0.115 Uiso 1 1 calc GR . . . . C11 C 0.6415(7) 0.4398(9) 0.1889(4) 0.091(5) Uani 1 1 d . U . . . H11A H 0.6176 0.4069 0.1983 0.137 Uiso 1 1 calc GR . . . . H11B H 0.6637 0.4476 0.2152 0.137 Uiso 1 1 calc GR . . . . H11C H 0.6594 0.4235 0.1615 0.137 Uiso 1 1 calc GR . . . . C12 C 0.6473(7) 0.5641(9) 0.1912(5) 0.089(5) Uani 1 1 d . U . . . H12A H 0.6805 0.5568 0.1813 0.134 Uiso 1 1 calc GR . . . . H12B H 0.6461 0.5688 0.2257 0.134 Uiso 1 1 calc GR . . . . H12C H 0.6349 0.6044 0.1764 0.134 Uiso 1 1 calc GR . . . . C13 C 0.8155(3) 0.5311(5) 0.0954(3) 0.0347(19) Uani 1 1 d . . . . . C14 C 0.8089(5) 0.4659(6) 0.1236(5) 0.059(3) Uani 1 1 d . . . . . H14A H 0.7765 0.4644 0.1370 0.089 Uiso 1 1 calc GR . . . . H14B H 0.8326 0.4639 0.1491 0.089 Uiso 1 1 calc GR . . . . H14C H 0.8134 0.4281 0.1024 0.089 Uiso 1 1 calc GR . . . . C15 C 0.8060(5) 0.5918(6) 0.1278(4) 0.058(3) Uani 1 1 d . . . . . H15A H 0.8093 0.6325 0.1093 0.088 Uiso 1 1 calc GR . . . . H15B H 0.8293 0.5920 0.1538 0.088 Uiso 1 1 calc GR . . . . H15C H 0.7735 0.5891 0.1407 0.088 Uiso 1 1 calc GR . . . . C16 C 0.8664(4) 0.5344(6) 0.0725(4) 0.049(3) Uani 1 1 d . . . . . H16A H 0.8709 0.4962 0.0517 0.074 Uiso 1 1 calc GR . . . . H16B H 0.8908 0.5338 0.0974 0.074 Uiso 1 1 calc GR . . . . H16C H 0.8693 0.5752 0.0541 0.074 Uiso 1 1 calc GR . . . . C17 C 0.8682(3) 0.6636(4) -0.0953(3) 0.0333(19) Uani 1 1 d D . . . . C18 C 0.9047(4) 0.6191(5) -0.0683(4) 0.047(2) Uani 1 1 d D . . . . H18A H 0.9296 0.6469 -0.0540 0.071 Uiso 1 1 calc GR . . . . H18B H 0.9196 0.5880 -0.0904 0.071 Uiso 1 1 calc GR . . . . H18C H 0.8880 0.5944 -0.0435 0.071 Uiso 1 1 calc GR . . . . C19 C 0.8332(4) 0.6210(5) -0.1250(4) 0.051(3) Uani 1 1 d D . . . . H19A H 0.8162 0.5902 -0.1042 0.077 Uiso 1 1 calc GR . . . . H19B H 0.8513 0.5959 -0.1487 0.077 Uiso 1 1 calc GR . . . . H19C H 0.8101 0.6498 -0.1409 0.077 Uiso 1 1 calc GR . . . . C20 C 0.8949(4) 0.7148(5) -0.1265(3) 0.041(2) Uani 1 1 d D . . . . H20A H 0.8715 0.7409 -0.1444 0.062 Uiso 1 1 calc GR . . . . H20B H 0.9162 0.6917 -0.1486 0.062 Uiso 1 1 calc GR . . . . H20C H 0.9139 0.7442 -0.1064 0.062 Uiso 1 1 calc GR . . . . C21 C 0.6513(3) 0.8697(4) -0.0952(3) 0.0339(19) Uani 1 1 d D . . . . C22 C 0.6277(5) 0.8067(5) -0.1158(4) 0.059(3) Uani 1 1 d D . . . . H22A H 0.6141 0.7802 -0.0901 0.089 Uiso 1 1 calc GR . . . . H22B H 0.6519 0.7806 -0.1327 0.089 Uiso 1 1 calc GR . . . . H22C H 0.6021 0.8194 -0.1378 0.089 Uiso 1 1 calc GR . . . . C23 C 0.6127(4) 0.9115(7) -0.0688(4) 0.058(3) Uani 1 1 d D . . . . H23A H 0.6267 0.9539 -0.0592 0.087 Uiso 1 1 calc GR . . . . H23B H 0.6017 0.8874 -0.0408 0.087 Uiso 1 1 calc GR . . . . H23C H 0.5855 0.9195 -0.0900 0.087 Uiso 1 1 calc GR . . . . C24 C 0.6779(4) 0.9113(6) -0.1331(4) 0.051(3) Uani 1 1 d D . . . . H24A H 0.7003 0.8830 -0.1505 0.077 Uiso 1 1 calc GR . . . . H24B H 0.6956 0.9472 -0.1177 0.077 Uiso 1 1 calc GR . . . . H24C H 0.6545 0.9301 -0.1552 0.077 Uiso 1 1 calc GR . . . . C25 C 0.5788(3) 0.7927(5) 0.0960(3) 0.043(2) Uani 1 1 d D . . . . C26 C 0.6210(5) 0.7867(9) 0.1313(5) 0.090(5) Uani 1 1 d D . . . . H26A H 0.6512 0.7841 0.1138 0.135 Uiso 1 1 calc GR . . . . H26B H 0.6169 0.7467 0.1504 0.135 Uiso 1 1 calc GR . . . . H26C H 0.6214 0.8255 0.1520 0.135 Uiso 1 1 calc GR . . . . C27 C 0.5291(4) 0.7838(7) 0.1195(5) 0.071(4) Uani 1 1 d D . . . . H27A H 0.5251 0.7376 0.1292 0.106 Uiso 1 1 calc GR . . . . H27B H 0.5039 0.7956 0.0969 0.106 Uiso 1 1 calc GR . . . . H27C H 0.5268 0.8125 0.1473 0.106 Uiso 1 1 calc GR . . . . C28 C 0.5808(8) 0.8619(5) 0.0716(5) 0.094(6) Uani 1 1 d D . . . . H28A H 0.5512 0.8692 0.0538 0.140 Uiso 1 1 calc GR . . . . H28B H 0.6083 0.8635 0.0501 0.140 Uiso 1 1 calc GR . . . . H28C H 0.5842 0.8963 0.0958 0.140 Uiso 1 1 calc GR . . . . C29 C 0.9559(3) 0.7377(5) 0.1069(4) 0.050(3) Uani 1 1 d D . . . . C30 C 0.9055(4) 0.7291(9) 0.1288(6) 0.093(5) Uani 1 1 d D U . . . H30A H 0.8812 0.7444 0.1063 0.140 Uiso 1 1 calc GR . . . . H30B H 0.9033 0.7550 0.1579 0.140 Uiso 1 1 calc GR . . . . H30C H 0.9000 0.6823 0.1359 0.140 Uiso 1 1 calc GR . . . . C31 C 0.9726(8) 0.6696(6) 0.0864(7) 0.115(7) Uani 1 1 d D . . . . H31A H 0.9461 0.6491 0.0690 0.172 Uiso 1 1 calc GR . . . . H31B H 0.9824 0.6405 0.1123 0.172 Uiso 1 1 calc GR . . . . H31C H 0.9998 0.6765 0.0650 0.172 Uiso 1 1 calc GR . . . . C32 C 0.9956(6) 0.7613(9) 0.1411(5) 0.095(5) Uani 1 1 d D U . . . H32A H 1.0244 0.7729 0.1231 0.143 Uiso 1 1 calc GR . . . . H32B H 1.0033 0.7258 0.1635 0.143 Uiso 1 1 calc GR . . . . H32C H 0.9843 0.8002 0.1586 0.143 Uiso 1 1 calc GR . . . . Ag9B Ag 1.02018(7) 0.7859(3) 0.00277(5) 0.0425(7) Uani 0.717(13) 1 d . . . A 1 N4A N 0.7371(7) 0.7477(11) -0.1664(6) 0.057(5) Uani 0.5 1 d D . . B 1 C1A C 0.7096(7) 0.7344(12) -0.1943(6) 0.048(5) Uani 0.5 1 d D . . B 1 C2A C 0.6702(6) 0.7195(10) -0.2326(6) 0.040(4) Uani 0.5 1 d D . . B 1 H2AA H 0.6769 0.7452 -0.2612 0.060 Uiso 0.5 1 calc GR . . B 1 H2AB H 0.6386 0.7317 -0.2201 0.060 Uiso 0.5 1 calc GR . . B 1 H2AC H 0.6705 0.6722 -0.2403 0.060 Uiso 0.5 1 calc GR . . B 1 Ag9A Ag 1.01462(15) 0.7508(7) 0.00488(11) 0.039(2) Uani 0.283(13) 1 d . . . A 2 N4B N 0.7703(7) 0.7701(9) -0.1702(5) 0.046(4) Uani 0.5 1 d D U . B 2 C1B C 0.7908(7) 0.7727(10) -0.2040(6) 0.045(5) Uani 0.5 1 d D . . B 2 C2B C 0.8240(7) 0.7773(9) -0.2478(6) 0.034(4) Uani 0.5 1 d D . . B 2 H2BA H 0.8050 0.7893 -0.2757 0.050 Uiso 0.5 1 calc GR . . B 2 H2BB H 0.8395 0.7344 -0.2532 0.050 Uiso 0.5 1 calc GR . . B 2 H2BC H 0.8487 0.8110 -0.2423 0.050 Uiso 0.5 1 calc GR . . B 2 N2 N 1.0002(14) 0.6265(19) 0.0111(14) 0.119(11) Uani 0.5 1 d . U . A -1 C7 C 1.0003(11) 0.5698(12) 0.0058(10) 0.068(7) Uani 0.5 1 d D U . A -1 C8 C 0.9874(10) 0.4974(14) 0.0001(14) 0.062(8) Uani 0.5 1 d D U . A -1 H8A H 1.0012 0.4805 -0.0294 0.093 Uiso 0.5 1 calc GR . . A -1 H8B H 0.9524 0.4927 -0.0009 0.093 Uiso 0.5 1 calc GR . . A -1 H8C H 1.0002 0.4722 0.0269 0.093 Uiso 0.5 1 calc GR . . A -1 Mo1 Mo 0.67084(3) 0.45803(4) -0.15210(2) 0.03847(18) Uani 1 1 d . . . . . Mo2 Mo 0.64733(2) 0.43276(3) -0.03801(2) 0.02640(14) Uani 1 1 d . . . . . Mo3 Mo 0.56158(3) 0.54772(4) -0.04273(3) 0.0413(2) Uani 1 1 d . . . . . Mo4 Mo 0.58477(3) 0.57344(4) -0.15725(2) 0.03119(16) Uani 1 1 d . . . . . Mo5 Mo 0.67263(3) 0.58574(4) -0.07723(3) 0.03750(18) Uani 1 1 d . . . . . Mo6 Mo 0.55933(3) 0.42118(4) -0.11783(3) 0.0448(2) Uani 1 1 d . . . . . O1 O 0.61662(19) 0.5029(3) -0.09632(17) 0.0220(11) Uani 1 1 d . . . . . O2 O 0.5932(2) 0.4820(3) -0.0056(2) 0.0345(14) Uani 1 1 d . . . . . O3 O 0.5250(3) 0.4778(4) -0.0738(3) 0.0520(19) Uani 1 1 d . . . . . O4 O 0.5485(3) 0.5974(4) -0.1033(2) 0.0454(17) Uani 1 1 d . . . . . O5 O 0.6164(3) 0.6056(3) -0.0357(2) 0.0471(18) Uani 1 1 d . . . . . O6 O 0.6840(2) 0.5123(3) -0.0290(2) 0.0377(15) Uani 1 1 d . . . . . O7 O 0.5928(3) 0.3809(3) -0.0651(2) 0.0408(15) Uani 1 1 d . . . . . O8 O 0.5490(3) 0.4938(4) -0.1649(3) 0.0474(17) Uani 1 1 d . . . . . O9 O 0.6390(3) 0.6257(3) -0.1285(2) 0.0393(15) Uani 1 1 d . . . . . O10 O 0.7077(2) 0.5295(4) -0.1208(2) 0.0439(16) Uani 1 1 d . . . . . O11 O 0.6842(3) 0.4075(3) -0.0909(2) 0.0412(15) Uani 1 1 d . . . . . O12 O 0.6154(3) 0.3999(3) -0.1575(2) 0.0493(19) Uani 1 1 d . . . . . O13 O 0.6396(3) 0.5242(3) -0.1882(2) 0.0408(15) Uani 1 1 d . . . . . O14 O 0.6677(2) 0.3829(3) 0.0072(2) 0.0375(14) Uani 1 1 d . . . . . O15 O 0.5165(4) 0.3644(5) -0.1337(4) 0.083(3) Uani 1 1 d . . . . . O16 O 0.5660(3) 0.6243(4) -0.2016(2) 0.0478(17) Uani 1 1 d . . . . . O17 O 0.7134(4) 0.6450(4) -0.0591(3) 0.072(3) Uani 1 1 d . . . . . O18 O 0.5211(4) 0.5826(5) -0.0049(3) 0.076(3) Uani 1 1 d . . . . . O19 O 0.7111(4) 0.4233(5) -0.1908(3) 0.069(3) Uani 1 1 d . . . . . Mo7 Mo 0.94024(3) 0.41866(5) 0.25144(3) 0.0452(2) Uani 1 1 d . . . . . Mo8 Mo 0.99847(3) 0.50108(4) 0.16672(2) 0.03726(18) Uani 1 1 d . . . . . Mo9 Mo 0.94017(5) 0.58397(5) 0.25139(3) 0.0677(3) Uani 1 1 d . . . . . O20 O 1.0000 0.5014(4) 0.2500 0.0280(18) Uani 1 2 d S T P . . O21 O 0.9044(3) 0.5021(5) 0.2544(3) 0.063(2) Uani 1 1 d . . . . . O22 O 1.0000 0.3681(5) 0.2500 0.050(3) Uani 1 2 d S T P . . O23 O 0.9489(3) 0.4355(4) 0.1839(2) 0.0517(18) Uani 1 1 d . . . . . O24 O 0.9490(3) 0.5671(4) 0.1839(3) 0.065(3) Uani 1 1 d . . . . . O25 O 1.0453(3) 0.4339(4) 0.1804(2) 0.0433(16) Uani 1 1 d . . . . . O26 O 1.0000 0.6348(5) 0.2500 0.079(5) Uani 1 2 d S T P . . O27 O 1.0454(3) 0.5681(4) 0.1809(3) 0.056(2) Uani 1 1 d . . . . . O28 O 0.9959(3) 0.5008(5) 0.1064(3) 0.063(2) Uani 1 1 d . . . . . O29 O 0.8970(5) 0.6434(6) 0.2537(4) 0.124(6) Uani 1 1 d . . . . . O30 O 0.8967(4) 0.3593(6) 0.2539(3) 0.092(4) Uani 1 1 d . . . . . N3 N 0.7621(7) 0.6290(11) -0.2805(7) 0.133(7) Uani 1 1 d . . . . . C3 C 0.7723(6) 0.5813(11) -0.2586(6) 0.085(5) Uani 1 1 d . . . . . C4 C 0.7871(8) 0.5246(11) -0.2332(7) 0.109(6) Uani 1 1 d . U . . . H4A H 0.7731 0.4851 -0.2478 0.164 Uiso 1 1 calc GR . . . . H4B H 0.7762 0.5281 -0.2004 0.164 Uiso 1 1 calc GR . . . . H4C H 0.8221 0.5214 -0.2340 0.164 Uiso 1 1 calc GR . . . . 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 0.0511(4) 0.0290(3) 0.0305(3) -0.0016(2) -0.0043(3) -0.0099(3) Ag2 0.0708(5) 0.0301(3) 0.0469(4) 0.0103(3) -0.0110(4) -0.0030(3) Ag3 0.0338(3) 0.0400(3) 0.0279(3) -0.0011(3) 0.0043(3) -0.0032(3) Ag4 0.0385(3) 0.0413(4) 0.0317(3) -0.0083(3) 0.0037(3) -0.0032(3) Ag5 0.0450(4) 0.0416(4) 0.0307(3) 0.0079(3) 0.0021(3) -0.0025(3) Ag6 0.0411(4) 0.0456(4) 0.0328(3) -0.0018(3) 0.0024(3) 0.0135(3) Ag7 0.0632(5) 0.0456(4) 0.0287(3) 0.0037(3) 0.0040(3) -0.0022(3) Ag8 0.0455(4) 0.0337(3) 0.0329(3) -0.0038(3) -0.0023(3) 0.0050(3) S1 0.0325(10) 0.0262(9) 0.0153(8) 0.0018(7) -0.0030(7) -0.0028(8) S2 0.0314(10) 0.0332(10) 0.0248(9) 0.0002(8) 0.0016(8) -0.0009(8) S3 0.0339(10) 0.0276(10) 0.0264(9) -0.0009(8) 0.0048(8) 0.0042(8) S4 0.0294(10) 0.0350(10) 0.0237(9) -0.0023(8) -0.0005(8) 0.0040(8) S5 0.0499(13) 0.0262(10) 0.0267(10) 0.0020(8) -0.0070(9) -0.0062(9) S6 0.0387(11) 0.0219(9) 0.0313(10) 0.0018(8) 0.0042(9) 0.0022(8) N1 0.081(8) 0.076(8) 0.054(6) 0.005(6) -0.014(6) 0.014(6) C5 0.064(7) 0.061(7) 0.046(6) -0.012(6) -0.006(6) 0.031(6) C6 0.083(10) 0.090(11) 0.067(9) -0.019(8) 0.004(8) 0.013(8) C9 0.039(5) 0.051(6) 0.024(4) 0.002(4) -0.002(4) 0.002(4) C10 0.061(8) 0.143(14) 0.026(5) -0.001(7) 0.013(5) 0.011(8) C11 0.128(12) 0.114(11) 0.032(6) 0.020(7) -0.014(7) 0.053(10) C12 0.119(11) 0.110(11) 0.040(6) -0.011(7) -0.023(7) -0.053(9) C13 0.038(5) 0.034(5) 0.032(4) 0.004(4) -0.005(4) 0.004(4) C14 0.068(8) 0.054(7) 0.055(7) 0.022(6) -0.006(6) -0.002(6) C15 0.066(8) 0.064(7) 0.045(6) -0.018(6) -0.006(6) 0.001(6) C16 0.034(5) 0.066(7) 0.048(6) 0.017(5) -0.002(5) -0.003(5) C17 0.044(5) 0.027(4) 0.029(4) -0.005(3) 0.008(4) 0.002(4) C18 0.056(6) 0.042(5) 0.043(5) 0.002(4) 0.011(5) 0.020(5) C19 0.061(7) 0.038(5) 0.055(6) -0.017(5) 0.016(5) -0.008(5) C20 0.044(5) 0.045(5) 0.035(5) -0.001(4) 0.007(4) 0.005(4) C21 0.033(4) 0.039(5) 0.030(4) 0.006(4) -0.003(4) -0.001(4) C22 0.070(8) 0.054(7) 0.054(7) 0.002(5) -0.032(6) -0.013(6) C23 0.051(6) 0.082(9) 0.041(6) 0.008(6) -0.005(5) 0.025(6) C24 0.062(7) 0.048(6) 0.043(6) 0.020(5) -0.005(5) -0.010(5) C25 0.042(5) 0.038(5) 0.048(6) -0.003(4) 0.008(5) -0.011(4) C26 0.075(9) 0.132(14) 0.063(9) -0.053(9) -0.022(7) 0.010(9) C27 0.068(8) 0.069(8) 0.075(9) -0.021(7) 0.029(7) -0.023(7) C28 0.171(18) 0.039(7) 0.071(9) -0.010(6) 0.046(11) -0.003(9) C29 0.044(6) 0.043(6) 0.063(7) 0.027(5) -0.008(5) -0.005(5) C30 0.078(9) 0.111(11) 0.090(10) 0.057(9) 0.007(8) -0.013(8) C31 0.152(18) 0.045(8) 0.148(18) 0.036(10) 0.025(15) 0.024(10) C32 0.081(9) 0.123(12) 0.082(9) 0.046(9) -0.035(8) -0.032(9) Ag9B 0.0525(7) 0.0415(19) 0.0335(5) -0.0016(6) 0.0126(5) 0.0066(7) N4A 0.069(14) 0.073(14) 0.028(9) -0.016(9) 0.013(10) 0.008(11) C1A 0.048(12) 0.068(14) 0.028(10) 0.000(9) -0.002(9) 0.017(10) C2A 0.059(12) 0.041(10) 0.020(8) -0.014(7) 0.008(8) 0.008(9) Ag9A 0.0467(16) 0.045(5) 0.0259(13) -0.0011(14) 0.0087(10) 0.0064(18) N4B 0.061(8) 0.045(7) 0.032(7) -0.012(6) 0.002(7) 0.008(7) C1B 0.056(12) 0.039(11) 0.040(11) 0.001(9) -0.007(10) 0.006(9) C2B 0.044(10) 0.027(8) 0.030(8) 0.013(7) 0.019(8) 0.007(7) N2 0.124(14) 0.109(13) 0.124(14) 0.006(9) -0.002(9) 0.002(9) C7 0.073(10) 0.062(10) 0.067(10) 0.009(8) -0.003(8) 0.000(8) C8 0.082(19) 0.068(12) 0.036(9) 0.014(9) -0.004(16) -0.006(15) Mo1 0.0473(4) 0.0468(4) 0.0213(3) 0.0009(3) 0.0063(3) 0.0135(3) Mo2 0.0340(3) 0.0257(3) 0.0195(3) 0.0037(2) -0.0039(3) 0.0010(3) Mo3 0.0472(4) 0.0548(5) 0.0221(3) 0.0086(3) 0.0084(3) 0.0223(4) Mo4 0.0389(4) 0.0367(4) 0.0180(3) 0.0054(3) -0.0043(3) 0.0040(3) Mo5 0.0475(4) 0.0286(4) 0.0364(4) 0.0060(3) -0.0168(3) -0.0116(3) Mo6 0.0474(5) 0.0411(4) 0.0459(4) 0.0085(3) -0.0211(4) -0.0182(3) O1 0.028(3) 0.028(3) 0.010(2) 0.002(2) -0.002(2) 0.003(2) O2 0.045(4) 0.042(4) 0.017(3) 0.006(2) 0.005(2) 0.009(3) O3 0.036(4) 0.080(5) 0.040(4) 0.021(4) -0.001(3) -0.007(4) O4 0.056(4) 0.048(4) 0.032(3) 0.012(3) 0.003(3) 0.026(3) O5 0.083(5) 0.032(3) 0.027(3) -0.004(3) -0.009(3) 0.012(3) O6 0.047(4) 0.033(3) 0.033(3) 0.008(3) -0.019(3) -0.008(3) O7 0.053(4) 0.033(3) 0.036(3) 0.008(3) -0.007(3) -0.014(3) O8 0.052(4) 0.048(4) 0.042(4) 0.011(3) -0.021(3) -0.012(3) O9 0.058(4) 0.029(3) 0.031(3) 0.006(3) -0.005(3) -0.006(3) O10 0.030(3) 0.061(4) 0.041(4) 0.020(3) 0.003(3) -0.006(3) O11 0.046(4) 0.043(4) 0.034(3) -0.002(3) -0.001(3) 0.019(3) O12 0.087(6) 0.028(3) 0.032(3) -0.011(3) -0.011(4) 0.002(3) O13 0.052(4) 0.050(4) 0.021(3) 0.004(3) 0.003(3) 0.008(3) O14 0.047(4) 0.034(3) 0.032(3) 0.008(3) -0.006(3) 0.002(3) O15 0.084(6) 0.071(6) 0.093(7) 0.027(5) -0.056(6) -0.045(5) O16 0.059(4) 0.056(4) 0.028(3) 0.013(3) -0.009(3) 0.012(4) O17 0.090(6) 0.047(4) 0.078(6) 0.018(4) -0.049(5) -0.032(4) O18 0.097(7) 0.083(6) 0.047(5) 0.032(4) 0.035(5) 0.053(5) O19 0.091(6) 0.080(6) 0.036(4) 0.004(4) 0.018(4) 0.037(5) Mo7 0.0516(5) 0.0549(5) 0.0292(4) -0.0009(3) -0.0004(3) -0.0210(4) Mo8 0.0534(5) 0.0415(4) 0.0169(3) 0.0045(3) 0.0039(3) 0.0098(3) Mo9 0.1054(9) 0.0573(6) 0.0404(5) 0.0144(4) 0.0279(5) 0.0491(6) O20 0.052(5) 0.023(4) 0.008(3) 0.000 0.001(3) 0.000 O21 0.051(5) 0.097(7) 0.041(4) 0.010(4) 0.005(4) 0.019(4) O22 0.089(8) 0.028(5) 0.033(5) 0.000 -0.001(5) 0.000 O23 0.053(4) 0.070(5) 0.032(3) 0.000(3) -0.008(3) -0.011(4) O24 0.097(7) 0.063(5) 0.036(4) 0.020(4) 0.012(4) 0.050(5) O25 0.054(4) 0.048(4) 0.028(3) -0.006(3) 0.008(3) 0.016(3) O26 0.159(14) 0.021(5) 0.058(7) 0.000 0.048(8) 0.000 O27 0.091(6) 0.043(4) 0.034(4) 0.001(3) 0.024(4) -0.022(4) O28 0.079(6) 0.075(6) 0.035(4) 0.009(4) 0.005(4) 0.015(5) O29 0.186(13) 0.115(9) 0.072(7) 0.029(6) 0.051(8) 0.114(10) O30 0.087(7) 0.136(9) 0.051(5) -0.008(6) 0.006(5) -0.076(7) N3 0.142(16) 0.145(17) 0.111(13) -0.048(12) -0.030(12) 0.063(14) C3 0.067(9) 0.124(15) 0.063(9) -0.006(10) -0.006(7) 0.009(10) C4 0.103(12) 0.126(13) 0.100(12) 0.040(10) -0.011(10) -0.019(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S6 Ag1 S1 161.66(8) 7_755 . ? S1 Ag2 Ag3 45.79(5) . . ? S5 Ag2 Ag3 120.91(7) . . ? S5 Ag2 S1 166.60(9) . . ? S1 Ag3 Ag2 45.45(5) . . ? S2 Ag3 Ag2 137.35(6) . . ? S2 Ag3 S1 174.17(7) . . ? S4 Ag4 S2 172.65(8) 7_755 . ? S3 Ag5 S2 161.04(8) . . ? S4 Ag6 S3 128.99(7) . . ? N4A Ag6 S3 119.4(5) . . ? N4A Ag6 S4 105.2(5) . . ? N4B Ag6 S3 110.7(5) . . ? N4B Ag6 S4 120.0(5) . . ? S4 Ag7 S5 150.59(8) . . ? S4 Ag7 N1 92.0(3) . . ? S5 Ag7 N1 110.9(3) . . ? S3 Ag8 S6 172.72(8) . . ? Ag2 S1 Ag1 119.50(8) . . ? Ag2 S1 Ag3 88.76(7) . . ? Ag3 S1 Ag1 111.23(8) . . ? C9 S1 Ag1 113.0(3) . . ? C9 S1 Ag2 112.6(3) . . ? C9 S1 Ag3 109.0(3) . . ? Ag3 S2 Ag4 103.17(8) . . ? Ag3 S2 Ag5 116.71(9) . . ? Ag4 S2 Ag5 108.46(8) . . ? C13 S2 Ag3 112.9(3) . . ? C13 S2 Ag4 109.2(3) . . ? C13 S2 Ag5 106.2(3) . . ? Ag5 S3 Ag6 103.89(8) . . ? Ag8 S3 Ag5 105.49(8) . . ? Ag8 S3 Ag6 121.70(9) . . ? C17 S3 Ag5 107.6(2) . . ? C17 S3 Ag6 111.9(3) . . ? C17 S3 Ag8 105.4(3) . . ? Ag4 S4 Ag6 116.11(9) 7_765 . ? Ag4 S4 Ag7 107.97(8) 7_765 . ? Ag7 S4 Ag6 106.79(8) . . ? C21 S4 Ag4 105.9(3) . 7_765 ? C21 S4 Ag6 112.8(3) . . ? C21 S4 Ag7 106.8(2) . . ? Ag2 S5 Ag7 116.75(10) . . ? Ag2 S5 Ag9A 113.2(3) . 3_465 ? Ag7 S5 Ag9A 105.44(13) . 3_465 ? C25 S5 Ag2 111.8(3) . . ? C25 S5 Ag7 106.6(3) . . ? C25 S5 Ag9B 114.6(3) . 3_465 ? C25 S5 Ag9A 101.8(4) . 3_465 ? Ag9B S5 Ag2 97.99(15) 3_465 . ? Ag9B S5 Ag7 109.28(9) 3_465 . ? Ag1 S6 Ag9A 132.2(3) 7_765 . ? Ag8 S6 Ag1 105.69(8) . 7_765 ? Ag8 S6 Ag9B 97.80(10) . . ? Ag8 S6 Ag9A 91.02(16) . . ? C29 S6 Ag1 116.1(3) . 7_765 ? C29 S6 Ag8 108.6(3) . . ? C29 S6 Ag9B 111.5(3) . . ? C29 S6 Ag9A 99.2(4) . . ? Ag9B S6 Ag1 115.04(15) . 7_765 ? C5 N1 Ag7 128.2(10) . . ? N1 C5 C6 179.2(15) . . ? C10 C9 S1 108.5(7) . . ? C10 C9 C12 110.3(12) . . ? C11 C9 S1 108.5(7) . . ? C11 C9 C10 111.6(12) . . ? C11 C9 C12 110.1(12) . . ? C12 C9 S1 107.7(8) . . ? C14 C13 S2 108.7(7) . . ? C14 C13 C15 110.4(9) . . ? C14 C13 C16 110.9(9) . . ? C15 C13 S2 107.7(7) . . ? C15 C13 C16 111.5(9) . . ? C16 C13 S2 107.6(7) . . ? C18 C17 S3 108.4(6) . . ? C19 C17 S3 108.3(6) . . ? C19 C17 C18 110.9(8) . . ? C19 C17 C20 111.4(8) . . ? C20 C17 S3 107.1(6) . . ? C20 C17 C18 110.6(8) . . ? C22 C21 S4 106.5(6) . . ? C22 C21 C23 109.4(9) . . ? C22 C21 C24 112.8(8) . . ? C23 C21 S4 108.9(6) . . ? C24 C21 S4 107.5(6) . . ? C24 C21 C23 111.5(8) . . ? C26 C25 S5 107.9(7) . . ? C26 C25 C27 113.3(11) . . ? C26 C25 C28 109.2(12) . . ? C27 C25 S5 109.5(7) . . ? C27 C25 C28 109.0(11) . . ? C28 C25 S5 107.8(7) . . ? C30 C29 S6 109.4(7) . . ? C30 C29 C31 108.6(12) . . ? C31 C29 S6 107.7(8) . . ? C32 C29 S6 108.2(8) . . ? C32 C29 C30 115.7(12) . . ? C32 C29 C31 106.9(13) . . ? S5 Ag9B S6 178.9(2) 3_565 . ? S5 Ag9B N2 93.6(7) 3_565 . ? S6 Ag9B N2 85.6(7) . . ? C1A N4A Ag6 156.9(18) . . ? N4A C1A C2A 177(2) . . ? S6 Ag9A S5 147.2(6) . 3_565 ? C1B N4B Ag6 150.9(19) . . ? N4B C1B C2B 174(2) . . ? C7 N2 Ag9B 165(3) . . ? N2 C7 C8 166(4) . . ? O10 Mo1 O1 75.8(2) . . ? O10 Mo1 O11 83.8(3) . . ? O11 Mo1 O1 75.2(2) . . ? O12 Mo1 O1 77.1(3) . . ? O12 Mo1 O10 152.4(3) . . ? O12 Mo1 O11 84.8(3) . . ? O13 Mo1 O1 78.2(2) . . ? O13 Mo1 O10 88.0(3) . . ? O13 Mo1 O11 153.3(3) . . ? O13 Mo1 O12 91.1(3) . . ? O19 Mo1 O1 177.7(3) . . ? O19 Mo1 O10 104.1(4) . . ? O19 Mo1 O11 102.5(3) . . ? O19 Mo1 O12 102.9(4) . . ? O19 Mo1 O13 104.2(3) . . ? O2 Mo2 O1 75.4(2) . . ? O6 Mo2 O1 77.3(2) . . ? O6 Mo2 O2 85.7(3) . . ? O6 Mo2 O7 153.3(3) . . ? O7 Mo2 O1 76.6(2) . . ? O7 Mo2 O2 82.2(3) . . ? O11 Mo2 O1 78.7(2) . . ? O11 Mo2 O2 153.8(3) . . ? O11 Mo2 O6 92.4(3) . . ? O11 Mo2 O7 88.2(3) . . ? O14 Mo2 O1 176.7(3) . . ? O14 Mo2 O2 101.3(3) . . ? O14 Mo2 O6 102.4(3) . . ? O14 Mo2 O7 103.2(3) . . ? O14 Mo2 O11 104.6(3) . . ? O2 Mo3 O1 77.5(2) . . ? O2 Mo3 O3 89.1(3) . . ? O2 Mo3 O4 153.6(3) . . ? O2 Mo3 O5 90.0(3) . . ? O3 Mo3 O1 76.7(3) . . ? O3 Mo3 O4 83.4(3) . . ? O4 Mo3 O1 76.2(2) . . ? O5 Mo3 O1 77.5(2) . . ? O5 Mo3 O3 153.7(3) . . ? O5 Mo3 O4 85.9(3) . . ? O18 Mo3 O1 178.1(3) . . ? O18 Mo3 O2 104.4(3) . . ? O18 Mo3 O3 103.7(5) . . ? O18 Mo3 O4 102.0(3) . . ? O18 Mo3 O5 102.0(5) . . ? O4 Mo4 O1 76.8(2) . . ? O4 Mo4 O8 91.6(4) . . ? O4 Mo4 O9 86.6(3) . . ? O4 Mo4 O13 151.4(3) . . ? O8 Mo4 O1 77.0(2) . . ? O8 Mo4 O9 151.8(3) . . ? O8 Mo4 O13 86.0(3) . . ? O9 Mo4 O1 75.2(2) . . ? O9 Mo4 O13 82.3(3) . . ? O13 Mo4 O1 74.9(2) . . ? O16 Mo4 O1 176.2(3) . . ? O16 Mo4 O4 106.0(3) . . ? O16 Mo4 O8 105.3(3) . . ? O16 Mo4 O9 102.2(3) . . ? O16 Mo4 O13 102.1(3) . . ? O5 Mo5 O1 76.0(2) . . ? O5 Mo5 O6 82.8(3) . . ? O6 Mo5 O1 74.8(2) . . ? O9 Mo5 O1 78.5(2) . . ? O9 Mo5 O5 88.7(3) . . ? O9 Mo5 O6 153.3(3) . . ? O9 Mo5 O10 90.8(3) . . ? O10 Mo5 O1 76.8(2) . . ? O10 Mo5 O5 152.3(3) . . ? O10 Mo5 O6 85.4(3) . . ? O17 Mo5 O1 175.9(3) . . ? O17 Mo5 O5 101.6(4) . . ? O17 Mo5 O6 101.7(3) . . ? O17 Mo5 O9 104.8(3) . . ? O17 Mo5 O10 105.2(4) . . ? O3 Mo6 O1 75.9(3) . . ? O3 Mo6 O8 85.6(3) . . ? O3 Mo6 O12 152.1(3) . . ? O7 Mo6 O1 76.8(2) . . ? O7 Mo6 O3 89.5(3) . . ? O7 Mo6 O8 152.7(3) . . ? O7 Mo6 O12 88.0(3) . . ? O8 Mo6 O1 76.0(2) . . ? O12 Mo6 O1 76.4(2) . . ? O12 Mo6 O8 84.0(3) . . ? O15 Mo6 O1 178.0(4) . . ? O15 Mo6 O3 102.7(5) . . ? O15 Mo6 O7 104.8(4) . . ? O15 Mo6 O8 102.5(4) . . ? O15 Mo6 O12 104.9(5) . . ? Mo1 O1 Mo4 89.16(17) . . ? Mo1 O1 Mo6 89.54(18) . . ? Mo2 O1 Mo1 90.22(18) . . ? Mo2 O1 Mo3 91.03(17) . . ? Mo2 O1 Mo4 179.0(3) . . ? Mo2 O1 Mo5 91.54(18) . . ? Mo2 O1 Mo6 90.28(19) . . ? Mo3 O1 Mo1 178.5(3) . . ? Mo3 O1 Mo4 89.58(18) . . ? Mo3 O1 Mo5 90.63(19) . . ? Mo3 O1 Mo6 89.67(19) . . ? Mo5 O1 Mo1 90.12(19) . . ? Mo5 O1 Mo4 89.29(18) . . ? Mo5 O1 Mo6 178.2(2) . . ? Mo6 O1 Mo4 88.89(17) . . ? Mo3 O2 Mo2 116.0(3) . . ? Mo6 O3 Mo3 117.3(4) . . ? Mo4 O4 Mo3 117.4(3) . . ? Mo3 O5 Mo5 115.9(3) . . ? Mo2 O6 Mo5 116.0(3) . . ? Mo6 O7 Mo2 116.2(3) . . ? Mo4 O8 Mo6 117.9(3) . . ? Mo5 O9 Mo4 117.0(3) . . ? Mo5 O10 Mo1 116.7(3) . . ? Mo2 O11 Mo1 115.9(3) . . ? Mo1 O12 Mo6 117.0(3) . . ? Mo1 O13 Mo4 117.5(3) . . ? O21 Mo7 O20 75.6(3) . . ? O21 Mo7 O25 86.0(3) . 4_755 ? O22 Mo7 O20 76.6(3) . . ? O22 Mo7 O21 152.1(4) . . ? O22 Mo7 O23 88.0(3) . . ? O22 Mo7 O25 85.9(2) . 4_755 ? O23 Mo7 O20 76.8(2) . . ? O23 Mo7 O21 87.4(3) . . ? O23 Mo7 O25 153.2(3) . 4_755 ? O25 Mo7 O20 76.39(19) 4_755 . ? O30 Mo7 O20 178.6(3) . . ? O30 Mo7 O21 103.9(5) . . ? O30 Mo7 O22 103.9(5) . . ? O30 Mo7 O23 104.5(4) . . ? O30 Mo7 O25 102.3(4) . 4_755 ? O23 Mo8 O20 76.6(2) . . ? O23 Mo8 O24 84.5(4) . . ? O24 Mo8 O20 76.4(3) . . ? O25 Mo8 O20 77.8(2) . . ? O25 Mo8 O23 87.2(3) . . ? O25 Mo8 O24 154.1(3) . . ? O25 Mo8 O27 89.7(4) . . ? O27 Mo8 O20 77.2(2) . . ? O27 Mo8 O23 153.6(3) . . ? O27 Mo8 O24 87.0(4) . . ? O28 Mo8 O20 178.6(3) . . ? O28 Mo8 O23 102.4(4) . . ? O28 Mo8 O24 102.6(4) . . ? O28 Mo8 O25 103.1(4) . . ? O28 Mo8 O27 103.8(4) . . ? O21 Mo9 O20 76.1(3) . . ? O21 Mo9 O24 87.6(4) . . ? O21 Mo9 O26 152.7(4) . . ? O21 Mo9 O27 85.7(4) . 4_755 ? O24 Mo9 O20 76.8(2) . . ? O24 Mo9 O26 88.0(3) . . ? O24 Mo9 O27 152.8(3) . 4_755 ? O26 Mo9 O20 76.7(3) . . ? O26 Mo9 O27 86.1(3) . 4_755 ? O27 Mo9 O20 76.0(2) 4_755 . ? O29 Mo9 O20 178.7(4) . . ? O29 Mo9 O21 103.8(6) . . ? O29 Mo9 O24 104.5(4) . . ? O29 Mo9 O26 103.5(6) . . ? O29 Mo9 O27 102.7(4) . 4_755 ? Mo7 O20 Mo7 89.8(3) 4_755 . ? Mo8 O20 Mo7 89.64(14) 4_755 . ? Mo8 O20 Mo7 90.16(14) 4_755 4_755 ? Mo8 O20 Mo7 89.64(14) . 4_755 ? Mo8 O20 Mo7 90.16(14) . . ? Mo8 O20 Mo8 179.7(4) . 4_755 ? Mo8 O20 Mo9 89.88(14) 4_755 . ? Mo8 O20 Mo9 89.88(14) . 4_755 ? Mo8 O20 Mo9 90.32(14) 4_755 4_755 ? Mo8 O20 Mo9 90.32(14) . . ? Mo9 O20 Mo7 179.9(3) 4_755 . ? Mo9 O20 Mo7 90.12(4) 4_755 4_755 ? Mo9 O20 Mo7 179.9(3) . 4_755 ? Mo9 O20 Mo7 90.12(4) . . ? Mo9 O20 Mo9 89.9(3) 4_755 . ? Mo9 O21 Mo7 118.2(4) . . ? Mo7 O22 Mo7 117.0(5) . 4_755 ? Mo7 O23 Mo8 116.4(4) . . ? Mo9 O24 Mo8 116.5(4) . . ? Mo8 O25 Mo7 116.2(3) . 4_755 ? Mo9 O26 Mo9 116.7(5) . 4_755 ? Mo8 O27 Mo9 116.9(3) . 4_755 ? N3 C3 C4 177(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 S1 2.397(2) . ? Ag1 S6 2.388(2) 7_755 ? Ag2 Ag3 3.3206(11) . ? Ag2 S1 2.367(2) . ? Ag2 S5 2.365(2) . ? Ag3 S1 2.381(2) . ? Ag3 S2 2.378(2) . ? Ag4 S2 2.377(2) . ? Ag4 S4 2.371(2) 7_755 ? Ag5 S2 2.404(2) . ? Ag5 S3 2.399(2) . ? Ag6 S3 2.462(2) . ? Ag6 S4 2.458(2) . ? Ag6 N4A 2.394(14) . ? Ag6 N4B 2.281(14) . ? Ag7 S4 2.409(2) . ? Ag7 S5 2.409(2) . ? Ag7 N1 2.632(11) . ? Ag8 S3 2.373(2) . ? Ag8 S6 2.375(2) . ? S1 C9 1.862(9) . ? S2 C13 1.864(9) . ? S3 C17 1.876(8) . ? S4 Ag4 2.371(2) 7_765 ? S4 C21 1.875(9) . ? S5 C25 1.850(10) . ? S5 Ag9B 2.339(3) 3_465 ? S5 Ag9A 2.515(6) 3_465 ? S6 Ag1 2.388(2) 7_765 ? S6 C29 1.848(10) . ? S6 Ag9B 2.381(3) . ? S6 Ag9A 2.405(4) . ? N1 C5 1.130(16) . ? C5 C6 1.397(19) . ? C9 C10 1.500(15) . ? C9 C11 1.498(17) . ? C9 C12 1.511(16) . ? C13 C14 1.520(14) . ? C13 C15 1.522(14) . ? C13 C16 1.530(14) . ? C17 C18 1.527(8) . ? C17 C19 1.517(8) . ? C17 C20 1.520(8) . ? C21 C22 1.519(8) . ? C21 C23 1.526(8) . ? C21 C24 1.521(8) . ? C25 C26 1.514(9) . ? C25 C27 1.518(8) . ? C25 C28 1.528(9) . ? C29 C30 1.517(7) . ? C29 C31 1.533(7) . ? C29 C32 1.515(7) . ? Ag9B S5 2.339(3) 3_565 ? Ag9B N2 3.21(4) . ? N4A C1A 1.109(10) . ? C1A C2A 1.540(10) . ? Ag9A S5 2.515(6) 3_565 ? N4B C1B 1.094(9) . ? C1B C2B 1.519(9) . ? N2 C7 1.13(4) . ? C7 C8 1.486(19) . ? Mo1 O1 2.318(5) . ? Mo1 O10 1.943(7) . ? Mo1 O11 2.003(7) . ? Mo1 O12 1.909(8) . ? Mo1 O13 1.856(7) . ? Mo1 O19 1.684(8) . ? Mo2 O1 2.291(5) . ? Mo2 O2 1.985(6) . ? Mo2 O6 1.883(6) . ? Mo2 O7 1.960(6) . ? Mo2 O11 1.849(6) . ? Mo2 O14 1.690(6) . ? Mo3 O1 2.292(5) . ? Mo3 O2 1.871(6) . ? Mo3 O3 1.912(8) . ? Mo3 O4 1.978(6) . ? Mo3 O5 1.896(8) . ? Mo3 O18 1.674(8) . ? Mo4 O1 2.358(5) . ? Mo4 O4 1.856(7) . ? Mo4 O8 1.868(7) . ? Mo4 O9 1.977(7) . ? Mo4 O13 1.983(7) . ? Mo4 O16 1.670(6) . ? Mo5 O1 2.305(5) . ? Mo5 O5 1.960(8) . ? Mo5 O6 2.000(6) . ? Mo5 O9 1.867(6) . ? Mo5 O10 1.903(8) . ? Mo5 O17 1.694(7) . ? Mo6 O1 2.329(5) . ? Mo6 O3 1.904(8) . ? Mo6 O7 1.898(7) . ? Mo6 O8 1.964(7) . ? Mo6 O12 1.931(8) . ? Mo6 O15 1.682(8) . ? Mo7 O20 2.313(5) . ? Mo7 O21 1.923(9) . ? Mo7 O22 1.915(5) . ? Mo7 O23 1.916(7) . ? Mo7 O25 1.954(7) 4_755 ? Mo7 O30 1.675(8) . ? Mo8 O20 2.3086(7) . ? Mo8 O23 1.936(8) . ? Mo8 O24 1.941(7) . ? Mo8 O25 1.885(7) . ? Mo8 O27 1.887(8) . ? Mo8 O28 1.673(8) . ? Mo9 O20 2.313(5) . ? Mo9 O21 1.895(10) . ? Mo9 O24 1.914(8) . ? Mo9 O26 1.920(5) . ? Mo9 O27 1.943(8) 4_755 ? Mo9 O29 1.669(9) . ? O20 Mo7 2.313(5) 4_755 ? O20 Mo8 2.3087(7) 4_755 ? O20 Mo9 2.313(5) 4_755 ? O22 Mo7 1.915(5) 4_755 ? O25 Mo7 1.953(7) 4_755 ? O26 Mo9 1.920(5) 4_755 ? O27 Mo9 1.943(8) 4_755 ? N3 C3 1.16(2) . ? C3 C4 1.38(3) . ?