#------------------------------------------------------------------------------ #$Date: 2020-05-01 03:17:37 +0300 (Fri, 01 May 2020) $ #$Revision: 251344 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557975.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_1557975 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 'C40 H78 Ag10 Mo12 N8 O38 S6, 2(C2 H3 N)' _chemical_formula_sum 'C44 H84 Ag10 Mo12 N10 O38 S6' _chemical_formula_weight 3783.55 _chemical_name_systematic Ag10-Mo6 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _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 63.3059(9) _cell_angle_beta 87.7117(7) _cell_angle_gamma 83.0788(7) _cell_formula_units_Z 1 _cell_length_a 11.30672(10) _cell_length_b 15.29988(14) _cell_length_c 15.58799(14) _cell_measurement_reflns_used 18496 _cell_measurement_temperature 200.01(10) _cell_measurement_theta_max 72.9680 _cell_measurement_theta_min 3.2460 _cell_volume 2391.32(4) _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 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 200.01(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.972 _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 -34.00 69.00 0.50 0.50 -- 0.00 77.00 -60.00 206 2 \w -45.00 22.00 0.50 0.50 -- 0.00 19.00-120.00 134 3 \w 39.00 87.00 0.50 0.50 -- 0.00 19.00-120.00 96 4 \w -49.00 27.00 0.50 0.50 -- 0.00 -38.00 -60.00 152 5 \w 67.00 166.00 0.50 0.50 -- 97.60 30.00 -90.00 198 6 \w 8.00 33.00 0.50 0.50 -- 97.60 -82.00 30.00 50 7 \w 8.00 114.00 0.50 0.50 -- 97.60 -45.00 150.00 212 8 \w 64.00 111.00 0.50 0.50 -- 97.60 30.00-180.00 94 9 \w 70.00 161.00 0.50 0.50 -- 97.60 45.00 120.00 182 10 \w 135.00 187.00 0.50 0.50 -- 97.60 30.00-180.00 104 11 \w 47.00 132.00 0.50 0.50 -- 97.60 -82.00 120.00 170 12 \w 11.00 127.00 0.50 0.50 -- 97.60 -61.00 -90.00 232 13 \w 15.00 52.00 0.50 0.50 -- 97.60 -30.00 -60.00 74 14 \w 76.00 130.00 0.50 0.50 -- 97.60 -30.00 -60.00 108 15 \w 94.00 187.00 0.50 0.50 -- 97.60 45.00 -30.00 186 16 \w 14.00 134.00 0.50 0.50 -- 97.60 -82.00 -90.00 240 17 \w 97.00 129.00 0.50 0.50 -- 97.60 -82.00 30.00 64 18 \w 59.00 100.00 0.50 0.50 -- 97.60 -82.00-150.00 82 19 \w 90.00 117.00 0.50 0.50 -- 97.60 -82.00 -30.00 54 20 \w 18.00 131.00 0.50 0.50 -- 97.60 -82.00 60.00 226 21 \w 79.00 104.00 0.50 0.50 -- 97.60 -82.00-120.00 50 22 \w 31.00 57.00 0.50 0.50 -- 97.60 -82.00 150.00 52 23 \w 82.00 107.00 0.50 0.50 -- 97.60 -82.00 150.00 50 24 \w 56.00 126.00 0.50 0.50 -- 97.60 -61.00 0.00 140 ; _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 -0.1168703000 _diffrn_orient_matrix_UB_12 0.0195476000 _diffrn_orient_matrix_UB_13 -0.0565414000 _diffrn_orient_matrix_UB_21 0.0677422000 _diffrn_orient_matrix_UB_22 0.0442683000 _diffrn_orient_matrix_UB_23 -0.0950467000 _diffrn_orient_matrix_UB_31 0.0243982000 _diffrn_orient_matrix_UB_32 -0.1026167000 _diffrn_orient_matrix_UB_33 0.0030301000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0411 _diffrn_reflns_av_unetI/netI 0.0385 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.972 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 26058 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.972 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.346 _diffrn_reflns_theta_min 3.174 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 30.289 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.25607 _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 colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.627 _exptl_crystal_description plank _exptl_crystal_F_000 1792 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.079 _refine_diff_density_min -3.202 _refine_diff_density_rms 0.391 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 555 _refine_ls_number_reflns 9331 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.081 _refine_ls_R_factor_all 0.0461 _refine_ls_R_factor_gt 0.0443 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+2.4690P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1126 _refine_ls_wR_factor_ref 0.1145 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8815 _reflns_number_total 9331 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0nr00342e2.cif _cod_data_source_block hy _cod_database_code 1557975 _shelxl_version_number 2013-2 _chemical_oxdiff_formula 'C N H Au S' _chemical_oxdiff_usercomment ' ' _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 0.583 _shelx_estimated_absorpt_t_min 0.152 _reflns_odcompleteness_completeness 99.54 _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. Uiso/Uaniso restraints and constraints Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 3.a Idealised Me refined as rotating group: C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A, H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A, H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C) ; _shelx_res_file ; TITL hy in P-1 #2 REM reset to P-1 #2 CELL 1.54184 11.306725 15.299876 15.587993 63.3059 87.7117 83.0788 ZERR 1 0.0001 0.000139 0.000139 0.0009 0.0007 0.0007 LATT 1 SFAC C H Ag Mo N O S UNIT 44 84 10 12 10 38 6 ISOR 0.01 0.02 C14 L.S. 20 PLAN 10 SIZE 0.1 0.02 0.02 BIND O1 Ag1 BOND HTAB fmap 2 acta REM REM REM WGHT 0.077900 2.469000 FVAR 1.87579 AG1 3 0.409914 0.962228 0.720146 11.00000 0.01691 0.03399 = 0.03918 -0.01668 0.00666 -0.00232 AG2 3 0.255606 0.847399 0.634876 11.00000 0.02648 0.03070 = 0.05063 -0.02653 0.00716 -0.00636 AG3 3 0.500526 0.731566 0.748222 11.00000 0.03579 0.02180 = 0.02480 -0.00799 0.00349 -0.01244 AG4 3 0.417507 0.962409 0.438281 11.00000 0.02277 0.01638 = 0.02078 -0.00805 0.00238 -0.00227 AG5 3 0.336182 1.147408 0.459431 11.00000 0.02581 0.02338 = 0.04077 -0.01220 0.01814 0.00078 MO1 4 0.273111 0.754214 0.975857 11.00000 0.02003 0.01738 = 0.01309 -0.00974 0.00533 -0.00417 MO2 4 0.147469 0.864807 1.099773 11.00000 0.01986 0.01514 = 0.02344 -0.01369 0.00276 0.00048 MO3 4 0.396345 0.716841 1.178510 11.00000 0.00887 0.02465 = 0.02300 -0.01494 0.00041 -0.00535 MO4 4 0.270150 0.540419 1.166672 11.00000 0.01635 0.01301 = 0.01933 -0.00990 0.00325 -0.00203 MO5 4 0.021993 0.689319 1.087743 11.00000 0.00949 0.02667 = 0.02280 -0.01419 -0.00259 -0.00395 MO6 4 0.146816 0.652296 1.290384 11.00000 0.01476 0.02445 = 0.01456 -0.01257 0.00454 -0.00440 S1 7 0.247203 1.020100 0.601443 11.00000 0.01520 0.02031 = 0.02596 -0.01223 0.01097 -0.00064 S2 7 0.445034 0.799095 0.563346 11.00000 0.01839 0.01732 = 0.01580 -0.01103 0.00330 -0.00573 S3 7 0.394645 1.120647 0.300718 11.00000 0.01255 0.01776 = 0.01714 -0.01003 -0.00162 -0.00351 O1 6 0.316878 0.794082 0.860505 11.00000 0.03839 0.02501 = 0.01718 -0.01185 0.00775 -0.00567 O2 6 0.209027 0.875758 0.981599 11.00000 0.02242 0.01654 = 0.01930 -0.01009 0.00348 -0.00334 O3 6 0.104976 0.736919 0.970221 11.00000 0.02816 0.02627 = 0.01490 -0.01010 -0.00317 -0.00508 O4 6 0.410764 0.756412 1.040480 11.00000 0.01640 0.02548 = 0.02202 -0.01308 0.00897 -0.00827 O5 6 0.303071 0.615179 1.029281 11.00000 0.03217 0.01901 = 0.01965 -0.01486 0.00726 -0.00324 O6 6 0.309648 0.422385 1.186671 11.00000 0.03263 0.01309 = 0.03511 -0.01266 0.00247 -0.00103 O7 6 0.410479 0.583050 1.189844 11.00000 0.01327 0.01686 = 0.02741 -0.01155 0.00004 0.00155 O8 6 0.104714 0.561449 1.123078 11.00000 0.02525 0.02169 = 0.02854 -0.01439 0.00018 -0.01053 O9 6 0.533997 0.726263 1.208330 11.00000 0.01596 0.04046 = 0.03401 -0.01887 -0.00181 -0.00910 O10 6 0.314013 0.843992 1.143471 11.00000 0.02160 0.02100 = 0.02980 -0.01793 0.00198 -0.00686 O11 6 -0.114300 0.678040 1.057535 11.00000 0.01900 0.04344 = 0.03751 -0.01563 -0.00900 -0.00880 O12 6 0.105521 0.981960 1.079303 11.00000 0.03714 0.01614 = 0.03507 -0.01686 -0.00056 0.00160 O13 6 0.115684 0.790119 1.237565 11.00000 0.02522 0.02356 = 0.02353 -0.01702 0.00726 -0.00064 O14 6 0.009570 0.648710 1.226513 11.00000 0.01234 0.02944 = 0.02086 -0.01061 0.00627 -0.00555 O15 6 0.314841 0.668019 1.296177 11.00000 0.01785 0.03175 = 0.01757 -0.01455 -0.00089 -0.00635 O16 6 0.209268 0.529542 1.285229 11.00000 0.01822 0.01929 = 0.01867 -0.00925 0.00406 -0.00422 O17 6 0.102302 0.611730 1.404974 11.00000 0.02756 0.03911 = 0.01733 -0.01402 0.00778 -0.00758 O18 6 0.006809 0.821235 1.076694 11.00000 0.01615 0.02215 = 0.03226 -0.01290 -0.00066 0.00376 O19 6 0.209823 0.702120 1.133456 11.00000 0.00462 0.01917 = 0.01283 -0.01088 0.00067 -0.00335 N1 5 0.405039 1.021098 0.829756 11.00000 0.04427 0.05156 = 0.05024 -0.03083 0.00657 -0.01190 N2 5 0.143205 0.732753 0.725923 11.00000 0.02799 0.03682 = 0.06060 -0.02975 0.01405 -0.01192 N3 5 0.429075 0.599812 0.845510 11.00000 0.02546 0.02407 = 0.02963 -0.01826 0.00804 -0.00512 N4 5 0.203543 1.287395 0.400445 11.00000 0.03814 0.02604 = 0.05361 -0.00925 0.01785 0.00210 C1 1 0.115229 1.069087 0.649348 11.00000 0.01081 0.02880 = 0.02845 -0.01418 0.00584 0.00270 C2 1 0.145943 1.159915 0.655083 11.00000 0.03706 0.03149 = 0.03894 -0.02289 0.01359 0.00273 AFIX 137 H2A 2 0.214001 1.142697 0.696800 11.00000 -1.50000 H2B 2 0.079438 1.186198 0.679968 11.00000 -1.50000 H2C 2 0.163876 1.208468 0.592119 11.00000 -1.50000 AFIX 0 C3 1 0.089198 0.989797 0.748121 11.00000 0.02580 0.03613 = 0.03668 -0.01472 0.01820 -0.00386 AFIX 137 H3A 2 0.073200 0.931996 0.743180 11.00000 -1.50000 H3B 2 0.021031 1.013304 0.773804 11.00000 -1.50000 H3C 2 0.156887 0.973908 0.789895 11.00000 -1.50000 AFIX 0 C4 1 0.012479 1.094473 0.579483 11.00000 0.01526 0.04992 = 0.05150 -0.01737 -0.00015 -0.00302 AFIX 137 H4A 2 0.033103 1.142724 0.517190 11.00000 -1.50000 H4B 2 -0.057078 1.120577 0.601493 11.00000 -1.50000 H4C 2 -0.003647 1.036193 0.575528 11.00000 -1.50000 AFIX 0 C5 1 0.433553 0.708015 0.515926 11.00000 0.01835 0.02381 = 0.02552 -0.02038 0.00020 -0.00594 C6 1 0.302965 0.699383 0.507429 11.00000 0.02703 0.05019 = 0.04624 -0.03411 -0.00329 -0.01103 AFIX 137 H6A 2 0.266614 0.679941 0.569062 11.00000 -1.50000 H6B 2 0.295625 0.650875 0.485405 11.00000 -1.50000 H6C 2 0.263876 0.761861 0.462434 11.00000 -1.50000 AFIX 0 C7 1 0.492842 0.743380 0.418857 11.00000 0.04682 0.04420 = 0.03249 -0.03207 0.01108 -0.01095 AFIX 137 H7A 2 0.450986 0.804877 0.374506 11.00000 -1.50000 H7B 2 0.491007 0.695387 0.395272 11.00000 -1.50000 H7C 2 0.574044 0.752249 0.425382 11.00000 -1.50000 AFIX 0 C8 1 0.497981 0.610943 0.587543 11.00000 0.05017 0.02401 = 0.05187 -0.02516 -0.01283 0.00204 AFIX 137 H8A 2 0.577932 0.620108 0.597417 11.00000 -1.50000 H8B 2 0.500002 0.563277 0.563140 11.00000 -1.50000 H8C 2 0.456817 0.587960 0.647432 11.00000 -1.50000 AFIX 0 C9 1 0.277537 1.125186 0.217985 11.00000 0.01957 0.02755 = 0.02933 -0.01695 -0.00874 -0.00060 C10 1 0.163929 1.178213 0.235685 11.00000 0.02026 0.07659 = 0.10013 -0.06781 -0.01677 0.01502 AFIX 137 H10A 2 0.140814 1.142762 0.301240 11.00000 -1.50000 H10B 2 0.101647 1.181836 0.193725 11.00000 -1.50000 H10C 2 0.177507 1.243565 0.223278 11.00000 -1.50000 AFIX 0 C11 1 0.323091 1.182040 0.117113 11.00000 0.06918 0.07130 = 0.01876 -0.00381 -0.01181 -0.01036 AFIX 137 H11A 2 0.333124 1.247624 0.106245 11.00000 -1.50000 H11B 2 0.266695 1.184999 0.071184 11.00000 -1.50000 H11C 2 0.398234 1.149417 0.110180 11.00000 -1.50000 AFIX 0 C12 1 0.261450 1.021759 0.236047 11.00000 0.03756 0.04195 = 0.06356 -0.03694 -0.01602 -0.00507 AFIX 137 H12A 2 0.335588 0.989953 0.226197 11.00000 -1.50000 H12B 2 0.201996 1.024236 0.192486 11.00000 -1.50000 H12C 2 0.236543 0.985353 0.300939 11.00000 -1.50000 AFIX 0 C13 1 0.372199 1.052268 0.879990 11.00000 0.07243 0.06018 = 0.04746 -0.03459 0.02679 -0.04056 C14 1 0.326305 1.093355 0.944893 11.00000 0.15534 0.09233 = 0.08677 -0.07146 0.07193 -0.05963 AFIX 137 H14A 2 0.333891 1.042773 1.010001 11.00000 -1.50000 H14B 2 0.243889 1.118506 0.929777 11.00000 -1.50000 H14C 2 0.371009 1.145758 0.937503 11.00000 -1.50000 AFIX 0 C15 1 0.111225 0.669840 0.792916 11.00000 0.02339 0.04330 = 0.06094 -0.04029 0.00411 -0.00795 C16 1 0.071495 0.589791 0.876310 11.00000 0.04191 0.03803 = 0.05821 -0.02725 0.00363 -0.01669 AFIX 137 H16A 2 0.064050 0.535788 0.862095 11.00000 -1.50000 H16B 2 -0.004464 0.610716 0.894924 11.00000 -1.50000 H16C 2 0.128242 0.569159 0.927865 11.00000 -1.50000 AFIX 0 C17 1 0.402220 0.523302 0.895148 11.00000 0.01441 0.02915 = 0.02738 -0.01814 0.00170 -0.00024 C18 1 0.370740 0.426003 0.958799 11.00000 0.02584 0.02426 = 0.02780 -0.01068 0.00323 -0.00398 AFIX 137 H18A 2 0.312608 0.408664 0.927640 11.00000 -1.50000 H18B 2 0.338159 0.425876 1.016672 11.00000 -1.50000 H18C 2 0.440598 0.379008 0.974255 11.00000 -1.50000 AFIX 0 C19 1 0.119254 1.337328 0.393544 11.00000 0.02342 0.02113 = 0.02762 -0.00977 0.00848 -0.00418 C20 1 0.008139 1.399023 0.384903 11.00000 0.01532 0.03738 = 0.05821 -0.02041 0.00659 0.00008 AFIX 137 H20A 2 -0.001867 1.450359 0.320264 11.00000 -1.50000 H20B 2 0.009653 1.427732 0.428339 11.00000 -1.50000 H20C 2 -0.056959 1.359839 0.400384 11.00000 -1.50000 AFIX 0 N5 5 -0.243162 0.516209 1.253010 11.00000 0.04249 0.04521 = 0.05967 -0.02880 -0.00246 -0.00667 C21 1 -0.239405 0.555554 1.298492 11.00000 0.02165 0.03469 = 0.04282 -0.01516 0.00013 -0.00310 C22 1 -0.231477 0.606088 1.357347 11.00000 0.03953 0.07502 = 0.08142 -0.06197 0.00631 0.00016 AFIX 137 H22A 2 -0.261713 0.674223 1.321575 11.00000 -1.50000 H22B 2 -0.149766 0.601032 1.375273 11.00000 -1.50000 H22C 2 -0.277711 0.576421 1.414109 11.00000 -1.50000 AFIX 0 HKLF 4 REM hy in P-1 #2 REM R1 = 0.0443 for 8815 Fo > 4sig(Fo) and 0.0461 for all 9331 data REM 555 parameters refined using 6 restraints END WGHT 0.0779 2.4690 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+2, -z+2 HTAB C2 O13_$1 EQIV $2 -x, -y+2, -z+1 HTAB C11 O11_$2 EQIV $3 x, y, z-1 HTAB C12 O12_$3 EQIV $4 -x+1, -y+2, -z+2 HTAB C14 O9_$4 EQIV $5 -x, -y+1, -z+2 HTAB C16 O8_$5 HTAB C18 N5_$5 HTAB C18 O6 EQIV $6 -x+1, -y+1, -z+2 HTAB C18 O4_$6 REM Highest difference peak 1.079, deepest hole -3.202, 1-sigma level 0.391 Q1 1 0.2778 0.8978 0.5831 11.00000 0.05 1.08 Q2 1 0.3363 0.9163 0.3993 11.00000 0.05 1.05 Q3 1 0.3026 0.9811 0.4555 11.00000 0.05 1.00 Q4 1 0.3311 1.1743 0.8481 11.00000 0.05 1.00 Q5 1 0.4785 0.7647 1.2113 11.00000 0.05 0.99 Q6 1 0.0240 0.7575 1.0723 11.00000 0.05 0.96 Q7 1 0.2412 0.3483 0.9146 11.00000 0.05 0.95 Q8 1 0.5654 0.7995 0.5380 11.00000 0.05 0.94 Q9 1 0.1569 0.8003 0.4999 11.00000 0.05 0.90 Q10 1 0.2847 0.9871 0.7294 11.00000 0.05 0.88 ; _shelx_res_checksum 40406 _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 2.023 _oxdiff_exptl_absorpt_empirical_full_min 0.496 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.40991(3) 0.96223(3) 0.72015(3) 0.03016(11) Uani 1 1 d . . . . . Ag2 Ag 0.25561(4) 0.84740(3) 0.63488(4) 0.03271(12) Uani 1 1 d . . . . . Ag3 Ag 0.50053(4) 0.73157(3) 0.74822(3) 0.02764(11) Uani 1 1 d . . . . . Ag4 Ag 0.41751(3) 0.96241(3) 0.43828(3) 0.02014(10) Uani 1 1 d . . . . . Ag5 Ag 0.33618(4) 1.14741(3) 0.45943(3) 0.03166(12) Uani 1 1 d . . . . . Mo1 Mo 0.27311(3) 0.75421(3) 0.97586(3) 0.01570(10) Uani 1 1 d . . . . . Mo2 Mo 0.14747(3) 0.86481(3) 1.09977(3) 0.01787(10) Uani 1 1 d . . . . . Mo3 Mo 0.39635(3) 0.71684(3) 1.17851(3) 0.01693(10) Uani 1 1 d . . . . . Mo4 Mo 0.27015(3) 0.54042(3) 1.16667(3) 0.01528(10) Uani 1 1 d . . . . . Mo5 Mo 0.02199(3) 0.68932(3) 1.08774(3) 0.01822(10) Uani 1 1 d . . . . . Mo6 Mo 0.14682(3) 0.65230(3) 1.29038(3) 0.01641(10) Uani 1 1 d . . . . . S1 S 0.24720(10) 1.02010(9) 0.60144(9) 0.0202(2) Uani 1 1 d . . . . . S2 S 0.44503(10) 0.79910(8) 0.56335(8) 0.0156(2) Uani 1 1 d . . . . . S3 S 0.39464(10) 1.12065(8) 0.30072(8) 0.0148(2) Uani 1 1 d . . . . . O1 O 0.3169(4) 0.7941(3) 0.8605(3) 0.0260(8) Uani 1 1 d . . . . . O2 O 0.2090(3) 0.8758(3) 0.9816(2) 0.0186(7) Uani 1 1 d . . . . . O3 O 0.1050(3) 0.7369(3) 0.9702(2) 0.0225(8) Uani 1 1 d . . . . . O4 O 0.4108(3) 0.7564(3) 1.0405(3) 0.0201(7) Uani 1 1 d . . . . . O5 O 0.3031(3) 0.6152(3) 1.0293(3) 0.0214(7) Uani 1 1 d . . . . . O6 O 0.3096(4) 0.4224(3) 1.1867(3) 0.0264(8) Uani 1 1 d . . . . . O7 O 0.4105(3) 0.5830(3) 1.1898(3) 0.0189(7) Uani 1 1 d . . . . . O8 O 0.1047(3) 0.5614(3) 1.1231(3) 0.0233(8) Uani 1 1 d . . . . . O9 O 0.5340(3) 0.7263(3) 1.2083(3) 0.0287(9) Uani 1 1 d . . . . . O10 O 0.3140(3) 0.8440(3) 1.1435(3) 0.0213(7) Uani 1 1 d . . . . . O11 O -0.1143(4) 0.6780(3) 1.0575(3) 0.0335(10) Uani 1 1 d . . . . . O12 O 0.1055(4) 0.9820(3) 1.0793(3) 0.0278(8) Uani 1 1 d . . . . . O13 O 0.1157(3) 0.7901(3) 1.2376(3) 0.0221(8) Uani 1 1 d . . . . . O14 O 0.0096(3) 0.6487(3) 1.2265(3) 0.0210(7) Uani 1 1 d . . . . . O15 O 0.3148(3) 0.6680(3) 1.2962(2) 0.0207(7) Uani 1 1 d . . . . . O16 O 0.2093(3) 0.5295(3) 1.2852(2) 0.0184(7) Uani 1 1 d . . . . . O17 O 0.1023(4) 0.6117(3) 1.4050(3) 0.0274(8) Uani 1 1 d . . . . . O18 O 0.0068(3) 0.8212(3) 1.0767(3) 0.0238(8) Uani 1 1 d . . . . . O19 O 0.2098(2) 0.7021(2) 1.1335(2) 0.0106(6) Uani 1 1 d . . . . . N1 N 0.4050(6) 1.0211(5) 0.8298(5) 0.0453(14) Uani 1 1 d . . . . . N2 N 0.1432(5) 0.7328(4) 0.7259(5) 0.0385(13) Uani 1 1 d . . . . . N3 N 0.4291(4) 0.5998(3) 0.8455(3) 0.0241(9) Uani 1 1 d . . . . . N4 N 0.2035(5) 1.2874(4) 0.4004(4) 0.0435(14) Uani 1 1 d . . . . . C1 C 0.1152(4) 1.0691(4) 0.6493(4) 0.0228(11) Uani 1 1 d . . . . . C2 C 0.1459(6) 1.1599(5) 0.6551(5) 0.0341(14) Uani 1 1 d . . . . . H2A H 0.2140 1.1427 0.6968 0.051 Uiso 1 1 calc GR . . . . H2B H 0.0794 1.1862 0.6800 0.051 Uiso 1 1 calc GR . . . . H2C H 0.1639 1.2085 0.5921 0.051 Uiso 1 1 calc GR . . . . C3 C 0.0892(5) 0.9898(5) 0.7481(4) 0.0340(14) Uani 1 1 d . . . . . H3A H 0.0732 0.9320 0.7432 0.051 Uiso 1 1 calc GR . . . . H3B H 0.0210 1.0133 0.7738 0.051 Uiso 1 1 calc GR . . . . H3C H 0.1569 0.9739 0.7899 0.051 Uiso 1 1 calc GR . . . . C4 C 0.0125(5) 1.0945(5) 0.5795(5) 0.0410(16) Uani 1 1 d . . . . . H4A H 0.0331 1.1427 0.5172 0.061 Uiso 1 1 calc GR . . . . H4B H -0.0571 1.1206 0.6015 0.061 Uiso 1 1 calc GR . . . . H4C H -0.0036 1.0362 0.5755 0.061 Uiso 1 1 calc GR . . . . C5 C 0.4336(4) 0.7080(4) 0.5159(4) 0.0187(10) Uani 1 1 d . . . . . C6 C 0.3030(5) 0.6994(5) 0.5074(5) 0.0357(14) Uani 1 1 d . . . . . H6A H 0.2666 0.6799 0.5691 0.054 Uiso 1 1 calc GR . . . . H6B H 0.2956 0.6509 0.4854 0.054 Uiso 1 1 calc GR . . . . H6C H 0.2639 0.7619 0.4624 0.054 Uiso 1 1 calc GR . . . . C7 C 0.4928(6) 0.7434(5) 0.4189(4) 0.0353(14) Uani 1 1 d . . . . . H7A H 0.4510 0.8049 0.3745 0.053 Uiso 1 1 calc GR . . . . H7B H 0.4910 0.6954 0.3953 0.053 Uiso 1 1 calc GR . . . . H7C H 0.5740 0.7522 0.4254 0.053 Uiso 1 1 calc GR . . . . C8 C 0.4980(6) 0.6109(5) 0.5875(5) 0.0391(15) Uani 1 1 d . . . . . H8A H 0.5779 0.6201 0.5974 0.059 Uiso 1 1 calc GR . . . . H8B H 0.5000 0.5633 0.5631 0.059 Uiso 1 1 calc GR . . . . H8C H 0.4568 0.5880 0.6474 0.059 Uiso 1 1 calc GR . . . . C9 C 0.2775(5) 1.1252(4) 0.2180(4) 0.0238(11) Uani 1 1 d . . . . . C10 C 0.1639(6) 1.1782(7) 0.2357(7) 0.056(2) Uani 1 1 d . . . . . H10A H 0.1408 1.1428 0.3012 0.085 Uiso 1 1 calc GR . . . . H10B H 0.1016 1.1818 0.1937 0.085 Uiso 1 1 calc GR . . . . H10C H 0.1775 1.2436 0.2233 0.085 Uiso 1 1 calc GR . . . . C11 C 0.3231(8) 1.1820(7) 0.1171(5) 0.059(2) Uani 1 1 d . . . . . H11A H 0.3331 1.2476 0.1062 0.088 Uiso 1 1 calc GR . . . . H11B H 0.2667 1.1850 0.0712 0.088 Uiso 1 1 calc GR . . . . H11C H 0.3982 1.1494 0.1102 0.088 Uiso 1 1 calc GR . . . . C12 C 0.2615(6) 1.0218(5) 0.2360(6) 0.0421(16) Uani 1 1 d . . . . . H12A H 0.3356 0.9900 0.2262 0.063 Uiso 1 1 calc GR . . . . H12B H 0.2020 1.0242 0.1925 0.063 Uiso 1 1 calc GR . . . . H12C H 0.2365 0.9854 0.3009 0.063 Uiso 1 1 calc GR . . . . C13 C 0.3722(8) 1.0523(6) 0.8800(6) 0.054(2) Uani 1 1 d . . . . . C14 C 0.3263(13) 1.0934(9) 0.9449(8) 0.098(4) Uani 1 1 d . U . . . H14A H 0.3339 1.0428 1.0100 0.146 Uiso 1 1 calc GR . . . . H14B H 0.2439 1.1185 0.9298 0.146 Uiso 1 1 calc GR . . . . H14C H 0.3710 1.1458 0.9375 0.146 Uiso 1 1 calc GR . . . . C15 C 0.1112(5) 0.6698(5) 0.7929(5) 0.0359(15) Uani 1 1 d . . . . . C16 C 0.0715(6) 0.5898(5) 0.8763(5) 0.0429(16) Uani 1 1 d . . . . . H16A H 0.0641 0.5358 0.8621 0.064 Uiso 1 1 calc GR . . . . H16B H -0.0045 0.6107 0.8949 0.064 Uiso 1 1 calc GR . . . . H16C H 0.1282 0.5692 0.9279 0.064 Uiso 1 1 calc GR . . . . C17 C 0.4022(4) 0.5233(4) 0.8951(4) 0.0218(11) Uani 1 1 d . . . . . C18 C 0.3707(5) 0.4260(4) 0.9588(4) 0.0263(11) Uani 1 1 d . . . . . H18A H 0.3126 0.4087 0.9276 0.039 Uiso 1 1 calc GR . . . . H18B H 0.3382 0.4259 1.0167 0.039 Uiso 1 1 calc GR . . . . H18C H 0.4406 0.3790 0.9743 0.039 Uiso 1 1 calc GR . . . . C19 C 0.1193(5) 1.3373(4) 0.3935(4) 0.0246(11) Uani 1 1 d . . . . . C20 C 0.0081(5) 1.3990(5) 0.3849(5) 0.0378(15) Uani 1 1 d . . . . . H20A H -0.0019 1.4504 0.3203 0.057 Uiso 1 1 calc GR . . . . H20B H 0.0097 1.4277 0.4283 0.057 Uiso 1 1 calc GR . . . . H20C H -0.0570 1.3598 0.4004 0.057 Uiso 1 1 calc GR . . . . N5 N -0.2432(6) 0.5162(5) 1.2530(5) 0.0469(14) Uani 1 1 d . . . . . C21 C -0.2394(5) 0.5556(5) 1.2985(5) 0.0339(13) Uani 1 1 d . . . . . C22 C -0.2315(7) 0.6061(7) 1.3573(7) 0.056(2) Uani 1 1 d . . . . . H22A H -0.2617 0.6742 1.3216 0.084 Uiso 1 1 calc GR . . . . H22B H -0.1498 0.6010 1.3753 0.084 Uiso 1 1 calc GR . . . . H22C H -0.2777 0.5764 1.4141 0.084 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 0.01691(19) 0.0340(2) 0.0392(2) -0.01668(19) 0.00666(16) -0.00232(16) Ag2 0.0265(2) 0.0307(2) 0.0506(3) -0.0265(2) 0.00716(19) -0.00636(17) Ag3 0.0358(2) 0.0218(2) 0.0248(2) -0.00799(16) 0.00349(16) -0.01244(16) Ag4 0.02277(19) 0.01638(19) 0.02078(19) -0.00805(15) 0.00238(14) -0.00227(14) Ag5 0.0258(2) 0.0234(2) 0.0408(2) -0.01220(18) 0.01814(18) 0.00078(16) Mo1 0.0200(2) 0.0174(2) 0.01309(19) -0.00974(15) 0.00533(14) -0.00417(15) Mo2 0.0199(2) 0.0151(2) 0.0234(2) -0.01369(17) 0.00276(15) 0.00048(15) Mo3 0.00887(18) 0.0247(2) 0.0230(2) -0.01494(17) 0.00041(14) -0.00535(15) Mo4 0.01635(19) 0.01301(19) 0.0193(2) -0.00990(15) 0.00325(14) -0.00203(14) Mo5 0.00949(18) 0.0267(2) 0.0228(2) -0.01419(17) -0.00259(14) -0.00395(15) Mo6 0.01476(19) 0.0245(2) 0.0146(2) -0.01257(16) 0.00454(14) -0.00440(15) S1 0.0152(5) 0.0203(6) 0.0260(6) -0.0122(5) 0.0110(5) -0.0006(4) S2 0.0184(5) 0.0173(5) 0.0158(5) -0.0110(4) 0.0033(4) -0.0057(4) S3 0.0126(5) 0.0178(5) 0.0171(5) -0.0100(4) -0.0016(4) -0.0035(4) O1 0.038(2) 0.025(2) 0.0172(18) -0.0119(16) 0.0077(16) -0.0057(16) O2 0.0224(18) 0.0165(17) 0.0193(17) -0.0101(14) 0.0035(14) -0.0033(13) O3 0.0282(19) 0.0263(19) 0.0149(17) -0.0101(15) -0.0032(14) -0.0051(15) O4 0.0164(16) 0.0255(19) 0.0220(18) -0.0131(15) 0.0090(14) -0.0083(14) O5 0.032(2) 0.0190(18) 0.0197(18) -0.0149(15) 0.0073(15) -0.0032(15) O6 0.033(2) 0.0131(17) 0.035(2) -0.0127(16) 0.0025(17) -0.0010(15) O7 0.0133(16) 0.0169(17) 0.0274(19) -0.0116(15) 0.0000(14) 0.0015(13) O8 0.0252(19) 0.0217(19) 0.029(2) -0.0144(16) 0.0002(15) -0.0105(15) O9 0.0160(18) 0.040(2) 0.034(2) -0.0189(19) -0.0018(15) -0.0091(16) O10 0.0216(18) 0.0210(18) 0.030(2) -0.0179(16) 0.0020(15) -0.0069(14) O11 0.0190(19) 0.043(3) 0.038(2) -0.016(2) -0.0090(17) -0.0088(17) O12 0.037(2) 0.0161(18) 0.035(2) -0.0169(16) -0.0006(17) 0.0016(16) O13 0.0252(18) 0.0236(19) 0.0235(19) -0.0170(16) 0.0073(15) -0.0006(15) O14 0.0123(16) 0.029(2) 0.0209(18) -0.0106(15) 0.0063(13) -0.0055(14) O15 0.0179(17) 0.032(2) 0.0176(17) -0.0146(15) -0.0009(13) -0.0064(15) O16 0.0182(17) 0.0193(17) 0.0187(17) -0.0093(14) 0.0041(13) -0.0042(13) O17 0.028(2) 0.039(2) 0.0173(18) -0.0140(17) 0.0078(15) -0.0076(17) O18 0.0161(17) 0.0221(19) 0.032(2) -0.0129(16) -0.0007(15) 0.0038(14) O19 0.0046(14) 0.0192(17) 0.0128(16) -0.0109(13) 0.0007(12) -0.0033(12) N1 0.044(3) 0.052(4) 0.050(4) -0.031(3) 0.007(3) -0.012(3) N2 0.028(3) 0.037(3) 0.061(4) -0.030(3) 0.014(3) -0.012(2) N3 0.025(2) 0.024(2) 0.030(2) -0.018(2) 0.0080(19) -0.0051(18) N4 0.038(3) 0.026(3) 0.054(4) -0.009(2) 0.018(3) 0.002(2) C1 0.011(2) 0.029(3) 0.028(3) -0.014(2) 0.0058(19) 0.0027(19) C2 0.037(3) 0.031(3) 0.039(3) -0.023(3) 0.014(3) 0.003(3) C3 0.026(3) 0.036(3) 0.037(3) -0.015(3) 0.018(2) -0.004(2) C4 0.015(3) 0.050(4) 0.052(4) -0.017(3) 0.000(3) -0.003(3) C5 0.018(2) 0.024(3) 0.026(3) -0.020(2) 0.0002(19) -0.0059(19) C6 0.027(3) 0.050(4) 0.046(4) -0.034(3) -0.003(3) -0.011(3) C7 0.047(4) 0.044(4) 0.032(3) -0.032(3) 0.011(3) -0.011(3) C8 0.050(4) 0.024(3) 0.052(4) -0.025(3) -0.013(3) 0.002(3) C9 0.020(2) 0.028(3) 0.029(3) -0.017(2) -0.009(2) -0.001(2) C10 0.020(3) 0.077(6) 0.100(7) -0.068(5) -0.017(4) 0.015(3) C11 0.069(5) 0.071(6) 0.019(3) -0.004(3) -0.012(3) -0.010(4) C12 0.038(3) 0.042(4) 0.064(5) -0.037(4) -0.016(3) -0.005(3) C13 0.072(5) 0.060(5) 0.047(4) -0.035(4) 0.027(4) -0.041(4) C14 0.155(10) 0.092(7) 0.087(7) -0.071(6) 0.072(7) -0.060(7) C15 0.023(3) 0.043(4) 0.061(4) -0.040(4) 0.004(3) -0.008(3) C16 0.042(4) 0.038(4) 0.058(4) -0.027(3) 0.004(3) -0.017(3) C17 0.014(2) 0.029(3) 0.027(3) -0.018(2) 0.0017(19) 0.000(2) C18 0.026(3) 0.024(3) 0.028(3) -0.011(2) 0.003(2) -0.004(2) C19 0.023(3) 0.021(3) 0.028(3) -0.010(2) 0.008(2) -0.004(2) C20 0.015(3) 0.037(3) 0.058(4) -0.020(3) 0.007(3) 0.000(2) N5 0.042(3) 0.045(4) 0.060(4) -0.029(3) -0.002(3) -0.007(3) C21 0.022(3) 0.035(3) 0.043(4) -0.015(3) 0.000(2) -0.003(2) C22 0.040(4) 0.075(6) 0.081(6) -0.062(5) 0.006(4) 0.000(4) 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 Ag4 Ag1 Ag2 98.633(16) 2_676 . ? S1 Ag1 Ag2 47.43(3) . . ? S1 Ag1 Ag4 89.61(3) . 2_676 ? S1 Ag1 S3 122.48(4) . 2_676 ? S1 Ag1 O1 98.40(9) . . ? S3 Ag1 Ag2 93.32(3) 2_676 . ? S3 Ag1 Ag4 51.14(3) 2_676 2_676 ? S3 Ag1 O1 97.87(9) 2_676 . ? O1 Ag1 Ag2 65.05(8) . . ? O1 Ag1 Ag4 145.70(8) . 2_676 ? N1 Ag1 Ag2 142.74(16) . . ? N1 Ag1 Ag4 117.13(16) . 2_676 ? N1 Ag1 S1 118.74(17) . . ? N1 Ag1 S3 116.61(17) . 2_676 ? N1 Ag1 O1 88.05(18) . . ? Ag1 Ag2 Ag4 82.324(13) . . ? Ag3 Ag2 Ag1 62.602(13) . . ? Ag3 Ag2 Ag4 88.096(14) . . ? S1 Ag2 Ag1 47.59(3) . . ? S1 Ag2 Ag3 108.70(3) . . ? S1 Ag2 Ag4 71.86(3) . . ? S1 Ag2 S2 109.40(4) . . ? S2 Ag2 Ag1 90.21(3) . . ? S2 Ag2 Ag3 53.45(3) . . ? S2 Ag2 Ag4 44.68(3) . . ? N2 Ag2 Ag1 122.79(16) . . ? N2 Ag2 Ag3 95.44(16) . . ? N2 Ag2 Ag4 153.20(15) . . ? N2 Ag2 S1 130.82(14) . . ? N2 Ag2 S2 119.32(14) . . ? S2 Ag3 Ag2 50.57(3) . . ? S3 Ag3 Ag2 95.99(3) 2_676 . ? S3 Ag3 S2 86.79(4) 2_676 . ? N3 Ag3 Ag2 96.84(13) . . ? N3 Ag3 S2 116.38(13) . . ? N3 Ag3 S3 156.63(13) . 2_676 ? Ag1 Ag4 Ag2 171.000(17) 2_676 . ? Ag1 Ag4 Ag4 87.530(16) 2_676 2_676 ? Ag1 Ag4 Ag5 100.637(16) 2_676 . ? Ag1 Ag4 Ag5 77.111(14) 2_676 2_676 ? Ag4 Ag4 Ag2 90.210(16) 2_676 . ? Ag5 Ag4 Ag2 94.456(14) 2_676 . ? Ag5 Ag4 Ag2 85.589(13) . . ? Ag5 Ag4 Ag4 55.233(13) 2_676 2_676 ? Ag5 Ag4 Ag4 58.886(14) . 2_676 ? Ag5 Ag4 Ag5 114.119(14) . 2_676 ? S2 Ag4 Ag1 121.94(3) . 2_676 ? S2 Ag4 Ag2 49.33(3) . . ? S2 Ag4 Ag4 90.32(3) . 2_676 ? S2 Ag4 Ag5 55.39(3) . 2_676 ? S2 Ag4 Ag5 126.73(3) . . ? S2 Ag4 S3 174.22(4) . . ? S3 Ag4 Ag1 54.13(3) . 2_676 ? S3 Ag4 Ag2 134.76(3) . . ? S3 Ag4 Ag4 93.63(3) . 2_676 ? S3 Ag4 Ag5 124.13(3) . 2_676 ? S3 Ag4 Ag5 59.04(3) . . ? Ag4 Ag5 Ag4 65.880(14) . 2_676 ? S1 Ag5 Ag4 85.10(3) . 2_676 ? S1 Ag5 Ag4 78.02(3) . . ? S1 Ag5 S2 129.55(4) . 2_676 ? S1 Ag5 S3 121.57(4) . . ? S2 Ag5 Ag4 47.23(3) 2_676 2_676 ? S2 Ag5 Ag4 92.80(3) 2_676 . ? S2 Ag5 S3 81.89(3) 2_676 . ? S3 Ag5 Ag4 92.31(3) . 2_676 ? S3 Ag5 Ag4 48.96(3) . . ? N4 Ag5 Ag4 143.22(18) . . ? N4 Ag5 Ag4 148.95(17) . 2_676 ? N4 Ag5 S1 108.16(14) . . ? N4 Ag5 S2 108.06(15) . 2_676 ? N4 Ag5 S3 103.29(16) . . ? O1 Mo1 O2 103.14(17) . . ? O1 Mo1 O3 103.50(18) . . ? O1 Mo1 O4 103.44(18) . . ? O1 Mo1 O5 104.27(17) . . ? O1 Mo1 O19 178.81(16) . . ? O2 Mo1 O3 84.21(16) . . ? O2 Mo1 O19 75.84(13) . . ? O3 Mo1 O19 75.85(12) . . ? O4 Mo1 O2 87.06(15) . . ? O4 Mo1 O3 152.92(15) . . ? O4 Mo1 O19 77.17(12) . . ? O5 Mo1 O2 152.39(15) . . ? O5 Mo1 O3 86.25(17) . . ? O5 Mo1 O4 89.80(17) . . ? O5 Mo1 O19 76.72(13) . . ? O2 Mo2 O10 86.77(16) . . ? O2 Mo2 O13 152.96(15) . . ? O2 Mo2 O18 90.20(16) . . ? O2 Mo2 O19 77.16(13) . . ? O10 Mo2 O13 84.09(16) . . ? O10 Mo2 O19 75.98(12) . . ? O12 Mo2 O2 104.28(18) . . ? O12 Mo2 O10 102.18(18) . . ? O12 Mo2 O13 102.51(18) . . ? O12 Mo2 O18 104.43(18) . . ? O12 Mo2 O19 177.67(16) . . ? O13 Mo2 O19 75.95(12) . . ? O18 Mo2 O10 153.13(15) . . ? O18 Mo2 O13 86.65(16) . . ? O18 Mo2 O19 77.31(13) . . ? O4 Mo3 O19 76.30(12) . . ? O7 Mo3 O4 84.15(15) . . ? O7 Mo3 O19 75.67(12) . . ? O9 Mo3 O4 102.00(18) . . ? O9 Mo3 O7 103.09(18) . . ? O9 Mo3 O10 103.66(19) . . ? O9 Mo3 O15 104.31(18) . . ? O9 Mo3 O19 177.95(16) . . ? O10 Mo3 O4 86.63(16) . . ? O10 Mo3 O7 152.97(15) . . ? O10 Mo3 O19 77.47(13) . . ? O15 Mo3 O4 153.54(15) . . ? O15 Mo3 O7 87.25(16) . . ? O15 Mo3 O10 89.86(16) . . ? O15 Mo3 O19 77.33(12) . . ? O5 Mo4 O19 75.90(12) . . ? O6 Mo4 O5 102.52(17) . . ? O6 Mo4 O7 105.24(18) . . ? O6 Mo4 O8 101.19(18) . . ? O6 Mo4 O16 104.26(18) . . ? O6 Mo4 O19 177.12(16) . . ? O7 Mo4 O5 86.32(16) . . ? O7 Mo4 O8 153.31(15) . . ? O7 Mo4 O19 77.15(12) . . ? O8 Mo4 O5 84.41(16) . . ? O8 Mo4 O19 76.33(13) . . ? O16 Mo4 O5 152.99(15) . . ? O16 Mo4 O7 89.96(15) . . ? O16 Mo4 O8 87.09(16) . . ? O16 Mo4 O19 77.19(13) . . ? O3 Mo5 O8 89.25(17) . . ? O3 Mo5 O14 152.79(15) . . ? O3 Mo5 O18 88.03(17) . . ? O3 Mo5 O19 77.13(13) . . ? O8 Mo5 O14 86.00(16) . . ? O8 Mo5 O18 153.32(16) . . ? O8 Mo5 O19 76.80(13) . . ? O11 Mo5 O3 104.19(19) . . ? O11 Mo5 O8 102.61(19) . . ? O11 Mo5 O14 102.99(18) . . ? O11 Mo5 O18 103.8(2) . . ? O11 Mo5 O19 178.58(17) . . ? O14 Mo5 O19 75.70(12) . . ? O18 Mo5 O14 84.40(16) . . ? O18 Mo5 O19 76.73(13) . . ? O13 Mo6 O14 89.99(17) . . ? O13 Mo6 O15 87.35(16) . . ? O13 Mo6 O16 153.13(15) . . ? O13 Mo6 O19 77.68(13) . . ? O14 Mo6 O15 152.94(15) . . ? O14 Mo6 O16 86.10(16) . . ? O14 Mo6 O19 77.09(12) . . ? O15 Mo6 O16 84.24(15) . . ? O15 Mo6 O19 76.04(12) . . ? O16 Mo6 O19 75.54(13) . . ? O17 Mo6 O13 104.47(18) . . ? O17 Mo6 O14 102.68(18) . . ? O17 Mo6 O15 104.06(17) . . ? O17 Mo6 O16 102.32(18) . . ? O17 Mo6 O19 177.85(16) . . ? Ag1 S1 Ag5 101.74(5) . . ? Ag2 S1 Ag1 84.97(4) . . ? Ag2 S1 Ag5 124.29(5) . . ? C1 S1 Ag1 108.23(18) . . ? C1 S1 Ag2 115.83(18) . . ? C1 S1 Ag5 114.04(18) . . ? Ag2 S2 Ag3 75.98(3) . . ? Ag2 S2 Ag5 133.09(5) . 2_676 ? Ag4 S2 Ag2 85.99(4) . . ? Ag4 S2 Ag3 130.67(5) . . ? Ag4 S2 Ag5 77.38(3) . 2_676 ? Ag5 S2 Ag3 82.39(3) 2_676 . ? C5 S2 Ag2 116.28(16) . . ? C5 S2 Ag3 118.32(17) . . ? C5 S2 Ag4 110.88(17) . . ? C5 S2 Ag5 110.63(16) . 2_676 ? Ag1 S3 Ag5 124.09(4) 2_676 . ? Ag3 S3 Ag1 85.89(4) 2_676 2_676 ? Ag3 S3 Ag5 84.53(4) 2_676 . ? Ag4 S3 Ag1 74.73(3) . 2_676 ? Ag4 S3 Ag3 132.07(5) . 2_676 ? Ag4 S3 Ag5 72.01(3) . . ? C9 S3 Ag1 112.10(18) . 2_676 ? C9 S3 Ag3 117.64(18) . 2_676 ? C9 S3 Ag4 110.27(18) . . ? C9 S3 Ag5 121.04(18) . . ? Mo1 O1 Ag1 136.53(19) . . ? Mo2 O2 Mo1 117.38(18) . . ? Mo5 O3 Mo1 116.98(17) . . ? Mo1 O4 Mo3 116.54(16) . . ? Mo1 O5 Mo4 116.81(17) . . ? Mo4 O7 Mo3 116.64(17) . . ? Mo5 O8 Mo4 116.53(17) . . ? Mo3 O10 Mo2 116.40(17) . . ? Mo6 O13 Mo2 116.56(17) . . ? Mo6 O14 Mo5 116.90(17) . . ? Mo3 O15 Mo6 116.69(17) . . ? Mo4 O16 Mo6 116.97(18) . . ? Mo2 O18 Mo5 116.55(18) . . ? Mo2 O19 Mo1 89.63(10) . . ? Mo2 O19 Mo5 89.18(10) . . ? Mo3 O19 Mo1 89.98(10) . . ? Mo3 O19 Mo2 90.14(10) . . ? Mo3 O19 Mo5 179.32(15) . . ? Mo3 O19 Mo6 89.75(10) . . ? Mo4 O19 Mo1 90.43(10) . . ? Mo4 O19 Mo2 179.53(14) . . ? Mo4 O19 Mo3 90.33(10) . . ? Mo4 O19 Mo5 90.35(10) . . ? Mo4 O19 Mo6 90.30(11) . . ? Mo5 O19 Mo1 89.97(10) . . ? Mo6 O19 Mo1 179.23(15) . . ? Mo6 O19 Mo2 89.65(10) . . ? Mo6 O19 Mo5 90.29(10) . . ? C13 N1 Ag1 162.1(7) . . ? C15 N2 Ag2 158.9(6) . . ? C17 N3 Ag3 171.9(4) . . ? C19 N4 Ag5 159.0(5) . . ? C2 C1 S1 108.0(4) . . ? C2 C1 C3 110.9(5) . . ? C2 C1 C4 111.0(5) . . ? C3 C1 S1 108.1(4) . . ? C4 C1 S1 107.1(4) . . ? C4 C1 C3 111.6(5) . . ? C6 C5 S2 108.5(4) . . ? C6 C5 C7 111.0(5) . . ? C6 C5 C8 111.0(5) . . ? C7 C5 S2 108.8(4) . . ? C8 C5 S2 106.8(4) . . ? C8 C5 C7 110.6(5) . . ? C10 C9 S3 107.6(4) . . ? C10 C9 C11 111.7(6) . . ? C11 C9 S3 105.9(4) . . ? C12 C9 S3 109.5(4) . . ? C12 C9 C10 111.9(6) . . ? C12 C9 C11 110.0(6) . . ? N1 C13 C14 178.6(11) . . ? N2 C15 C16 179.1(7) . . ? N3 C17 C18 178.8(6) . . ? N4 C19 C20 178.0(7) . . ? N5 C21 C22 178.6(7) . . ? 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 Ag2 3.3044(6) . ? Ag1 Ag4 2.9723(5) 2_676 ? Ag1 S1 2.4494(14) . ? Ag1 S3 2.4969(12) 2_676 ? Ag1 O1 2.815(4) . ? Ag1 N1 2.258(6) . ? Ag2 Ag3 3.2134(6) . ? Ag2 Ag4 3.3648(6) . ? Ag2 S1 2.4431(13) . ? Ag2 S2 2.5583(12) . ? Ag2 N2 2.205(5) . ? Ag3 S2 2.6607(12) . ? Ag3 S3 2.4745(11) 2_676 ? Ag3 N3 2.136(5) . ? Ag4 Ag1 2.9724(5) 2_676 ? Ag4 Ag4 3.3612(7) 2_676 ? Ag4 Ag5 3.0253(5) . ? Ag4 Ag5 3.1530(6) 2_676 ? Ag4 S2 2.3718(12) . ? Ag4 S3 2.3991(12) . ? Ag5 Ag4 3.1530(6) 2_676 ? Ag5 S1 2.4753(12) . ? Ag5 S2 2.6593(12) 2_676 ? Ag5 S3 2.7276(12) . ? Ag5 N4 2.291(5) . ? Mo1 O1 1.693(4) . ? Mo1 O2 1.952(3) . ? Mo1 O3 1.961(4) . ? Mo1 O4 1.899(4) . ? Mo1 O5 1.895(4) . ? Mo1 O19 2.328(3) . ? Mo2 O2 1.885(3) . ? Mo2 O10 1.968(4) . ? Mo2 O12 1.683(4) . ? Mo2 O13 1.970(4) . ? Mo2 O18 1.903(4) . ? Mo2 O19 2.324(3) . ? Mo3 O4 1.962(4) . ? Mo3 O7 1.961(3) . ? Mo3 O9 1.683(4) . ? Mo3 O10 1.897(4) . ? Mo3 O15 1.890(4) . ? Mo3 O19 2.317(3) . ? Mo4 O5 1.968(4) . ? Mo4 O6 1.694(4) . ? Mo4 O7 1.892(3) . ? Mo4 O8 1.956(4) . ? Mo4 O16 1.889(3) . ? Mo4 O19 2.308(3) . ? Mo5 O3 1.896(4) . ? Mo5 O8 1.907(4) . ? Mo5 O11 1.680(4) . ? Mo5 O14 1.968(4) . ? Mo5 O18 1.934(4) . ? Mo5 O19 2.324(3) . ? Mo6 O13 1.880(4) . ? Mo6 O14 1.896(4) . ? Mo6 O15 1.954(3) . ? Mo6 O16 1.961(4) . ? Mo6 O17 1.684(4) . ? Mo6 O19 2.321(3) . ? S1 C1 1.868(5) . ? S2 Ag5 2.6593(12) 2_676 ? S2 C5 1.866(5) . ? S3 Ag1 2.4969(12) 2_676 ? S3 Ag3 2.4746(11) 2_676 ? S3 C9 1.859(5) . ? N1 C13 1.117(10) . ? N2 C15 1.139(9) . ? N3 C17 1.146(7) . ? N4 C19 1.124(8) . ? C1 C2 1.513(8) . ? C1 C3 1.517(8) . ? C1 C4 1.516(8) . ? C5 C6 1.514(7) . ? C5 C7 1.517(8) . ? C5 C8 1.516(8) . ? C9 C10 1.519(8) . ? C9 C11 1.519(9) . ? C9 C12 1.510(8) . ? C13 C14 1.462(11) . ? C15 C16 1.431(10) . ? C17 C18 1.449(8) . ? C19 C20 1.449(7) . ? N5 C21 1.122(9) . ? C21 C22 1.452(10) . ?