#------------------------------------------------------------------------------ #$Date: 2025-03-26 01:38:59 +0200 (Wed, 26 Mar 2025) $ #$Revision: 298583 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/25/01/7250179.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_7250179 loop_ _publ_author_name 'Zeng, Li' 'Lin, Ya-Ting' 'Hong, Li-Hao' 'Sun, Yan-Qiong' 'Xie, Jianping' 'Zheng, Shou-Tian' 'Li, Xin-Xiong' _publ_section_title ; A new silver-thiolate nanocluster synthesized utilizing pure-inorganic polyoxoniobate as a starting template and its variable-temperature fluorescence property ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D5CE00195A _journal_year 2025 _chemical_formula_moiety 'C84 H200 Ag40 Nb6 O19 S32' _chemical_formula_sum 'C84 H200 Ag40 Nb6 O19 S32' _chemical_formula_weight 7412.56 _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_block_doi 10.5517/ccdc.csd.cc2ltxs4 _audit_creation_date 2025-03-17 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226) ; _audit_update_record ; 2025-03-21 deposited with the CCDC. 2025-03-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 25.471(4) _cell_length_b 26.107(4) _cell_length_c 26.205(4) _cell_measurement_reflns_used 9763 _cell_measurement_temperature 170 _cell_measurement_theta_max 25.08 _cell_measurement_theta_min 2.92 _cell_volume 17426(5) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 170 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_unetI/netI 0.0178 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 163858 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.107 _diffrn_reflns_theta_max 25.107 _diffrn_reflns_theta_min 1.599 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.177 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.5526 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1242 before and 0.0407 after correction. The Ratio of minimum to maximum transmission is 0.7415. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour 'clear yellowish' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_density_diffrn 2.823 _exptl_crystal_description block _exptl_crystal_F_000 13952 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 3.006 _refine_diff_density_min -1.787 _refine_diff_density_rms 0.211 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 846 _refine_ls_number_reflns 15509 _refine_ls_number_restraints 142 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.0368 _refine_ls_R_factor_gt 0.0308 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+154.3835P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0696 _refine_ls_wR_factor_ref 0.0744 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13829 _reflns_number_total 15509 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5ce00195a2.cif _cod_data_source_block a _cod_original_cell_volume 17425(5) _cod_database_code 7250179 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.626 _shelx_estimated_absorpt_t_min 0.424 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances S5-C41 1.8 with sigma of 0.01 S2-C23 1.8 with sigma of 0.01 S6-C16 1.8 with sigma of 0.01 S9-C8 1.8 with sigma of 0.01 C11-S8 1.8 with sigma of 0.01 S10-C5 1.8 with sigma of 0.01 S11-C2 1.8 with sigma of 0.01 S12-C14 1.8 with sigma of 0.01 S14-C38 1.8 with sigma of 0.01 S15-C31 1.8 with sigma of 0.01 S16-C35 1.8 with sigma of 0.01 S3-C26 1.8 with sigma of 0.01 S1-C28 1.8 with sigma of 0.01 S7-C19 1.8 with sigma of 0.01 C1-C2 1.5 with sigma of 0.01 C3-C2 1.5 with sigma of 0.01 C5-C6 1.5 with sigma of 0.01 C4-C5 1.5 with sigma of 0.01 C16-C18 1.5 with sigma of 0.01 C16-C17 1.5 with sigma of 0.01 C11-C10 1.5 with sigma of 0.01 C11-C12 1.5 with sigma of 0.01 C14-C13 1.5 with sigma of 0.01 C15-C14 1.5 with sigma of 0.01 C19-C20 1.5 with sigma of 0.01 C21-C19 1.5 with sigma of 0.01 C38-C39 1.5 with sigma of 0.01 C37-C38 1.5 with sigma of 0.01 C31-C32 1.5 with sigma of 0.01 C33-C31 1.5 with sigma of 0.01 C27-C26 1.5 with sigma of 0.01 C25-C26 1.5 with sigma of 0.01 C35-C36 1.5 with sigma of 0.01 C35-C34 1.5 with sigma of 0.01 C28-C29 1.5 with sigma of 0.01 C30-C28 1.5 with sigma of 0.01 C23-C24 1.5 with sigma of 0.01 C23-C22 1.5 with sigma of 0.01 C41-C42 1.5 with sigma of 0.01 C41-C40 1.5 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints C29 \\sim C28 \\sim C30: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A C31 \\sim C32 \\sim C33: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C34 \\sim C35 \\sim C36: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C1 \\sim C3 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C30 \\sim C28 \\sim C29 \\sim C18 \\sim C16 \\sim C17: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4.a Ternary CH refined with riding coordinates: C11(H11), C38(H38), C14(H14), C5(H5), C26(H26), C35(H35), C41(H41), C19(H19), C16(H16), C23(H23), C2(H2), C31(H31), C8(H8) 4.b Idealised Me refined as rotating group: C7(H7a,H7b,H7c), C39(H39a,H39b,H39c), C9(H9a,H9b,H9c), C4(H4a,H4b,H4c), C42(H42a,H42b,H42c), C27(H27a,H27b,H27c), C37(H37a,H37b,H37c), C40(H40a,H40b, H40c), C15(H15a,H15b,H15c), C6(H6a,H6b,H6c), C13(H13a,H13b,H13c), C24(H24a, H24b,H24c), C25(H25a,H25b,H25c), C22(H22a,H22b,H22c), C20(H20a,H20b,H20c), C10(H10a,H10b,H10c), C18(H18a,H18b,H18c), C12(H12a,H12b,H12c), C21(H21a,H21b, H21c), C33(H33a,H33b,H33c), C17(H17a,H17b,H17c), C34(H34a,H34b,H34c), C36(H36a, H36b,H36c), C3(H3a,H3b,H3c), C1(H1a,H1b,H1c), C30(H30a,H30b,H30c), C29(H29a, H29b,H29c), C32(H32a,H32b,H32c) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL a_a.res in Pbcn a.res created by SHELXL-2018/3 at 22:20:54 on 17-Mar-2025 REM Old TITL REM SHELXT solution in Pbcn: R1 0.276, Rweak 0.004, Alpha 0.013 REM 0.876 for 1133 systematic absences, Orientation as input REM Formula found by SHELXT: O125 Nb46 CELL 0.71073 25.471 26.1071 26.2047 90 90 90 ZERR 4 0.004 0.0041 0.0041 0 0 0 LATT 1 SYMM 0.5-X,0.5-Y,0.5+Z SYMM -X,+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Ag Nb O S UNIT 336 776 160 24 76 128 DFIX 1.8 0.01 S5 C41 ISOR 0.01 0.02 C12 DFIX 1.8 0.01 S2 C23 SIMU 0.004 0.008 2 C29 C28 C30 DFIX 1.8 0.01 S6 C16 DFIX 1.8 0.01 S9 C8 DFIX 1.8 0.01 C11 S8 DFIX 1.8 0.01 S10 C5 DFIX 1.8 0.01 S11 C2 DFIX 1.8 0.01 S12 C14 DFIX 1.8 0.01 S14 C38 DFIX 1.8 0.01 S15 C31 DFIX 1.8 0.01 S16 C35 DFIX 1.8 0.01 S3 C26 DFIX 1.8 0.01 S1 C28 DFIX 1.8 0.01 S7 C19 DFIX 1.5 0.01 C1 C2 DFIX 1.5 0.01 C3 C2 DFIX 1.5 0.01 C5 C6 DFIX 1.5 0.01 C4 C5 DFIX 1.5 0.01 C16 C18 DFIX 1.5 0.01 C16 C17 DFIX 1.5 0.01 C11 C10 DFIX 1.5 0.01 C11 C12 DFIX 1.5 0.01 C14 C13 DFIX 1.5 0.01 C15 C14 DFIX 1.5 0.01 C19 C20 DFIX 1.5 0.01 C21 C19 DFIX 1.5 0.01 C38 C39 DFIX 1.5 0.01 C37 C38 DFIX 1.5 0.01 C31 C32 DFIX 1.5 0.01 C33 C31 DFIX 1.5 0.01 C27 C26 DFIX 1.5 0.01 C25 C26 DFIX 1.5 0.01 C35 C36 DFIX 1.5 0.01 C35 C34 DFIX 1.5 0.01 C28 C29 DFIX 1.5 0.01 C30 C28 DFIX 1.5 0.01 C23 C24 DFIX 1.5 0.01 C23 C22 DFIX 1.5 0.01 C41 C42 DFIX 1.5 0.01 C41 C40 ISOR 0.01 0.02 C1 ISOR 0.01 0.02 C36 ISOR 0.01 0.02 C31 ISOR 0.01 0.02 C32 ISOR 0.01 0.02 C28 ISOR 0.01 0.02 C29 SIMU 0.01 0.02 2 C31 C32 C33 SIMU 0.01 0.02 2 C34 C35 C36 SIMU 0.01 0.02 2 C1 C3 C2 SIMU 0.01 0.02 2 C30 C28 C29 C18 C16 C17 L.S. 20 PLAN 99 SIZE 0.1 0.1 0.2 TEMP -103.15 CONF list 4 MORE -1 BOND $H ABIN fmap 2 acta OMIT 1 0 10 OMIT 1 1 0 OMIT 1 1 10 OMIT 3 0 10 REM REM REM WGHT 0.028300 154.383514 FVAR 0.04213 AG6 3 0.613726 0.630749 0.671512 11.00000 0.02275 0.02531 = 0.02410 -0.00251 -0.00037 0.00347 AG2 3 0.684429 0.712290 0.728086 11.00000 0.02504 0.02546 = 0.02911 -0.00170 0.00003 0.00271 AG13 3 0.488357 0.656767 0.618357 11.00000 0.03697 0.02976 = 0.01855 -0.00044 -0.00077 -0.01266 AG12 3 0.345110 0.738326 0.575410 11.00000 0.02638 0.02931 = 0.02870 -0.00587 -0.00377 -0.00032 NB4 4 0.500000 0.855945 0.750000 10.50000 0.01291 0.01050 = 0.01284 0.00000 -0.00009 0.00000 NB1 4 0.500000 0.674204 0.750000 10.50000 0.01341 0.01060 = 0.01213 0.00000 -0.00050 0.00000 NB5 4 0.551476 0.765386 0.673587 11.00000 0.01168 0.01331 = 0.01061 -0.00043 0.00075 -0.00002 NB6 4 0.422393 0.764222 0.700457 11.00000 0.01043 0.01386 = 0.01157 -0.00028 -0.00164 0.00023 AG21 3 0.630003 0.642906 0.845170 11.00000 0.02823 0.03725 = 0.02599 0.00705 -0.00751 -0.00195 AG15 3 0.458789 0.766288 0.554343 11.00000 0.02862 0.04041 = 0.02153 -0.00102 0.00001 0.01119 AG5 3 0.439944 0.868171 0.621945 11.00000 0.03702 0.03214 = 0.02562 0.00677 -0.00676 -0.01009 AG1 3 0.773245 0.721089 0.929525 11.00000 0.02258 0.03457 = 0.04125 0.01107 -0.00449 -0.00175 AG19 3 0.578503 0.769174 0.519254 11.00000 0.03209 0.03238 = 0.03307 0.00739 0.00184 -0.01084 AG8 3 0.650080 0.854739 0.547690 11.00000 0.03973 0.03151 = 0.02821 -0.00289 -0.00049 -0.00679 AG7 3 0.464115 0.548132 0.837909 11.00000 0.02660 0.03293 = 0.04038 0.00654 -0.01087 -0.00446 AG9 3 0.557287 0.899479 0.618369 11.00000 0.02798 0.03782 = 0.03450 0.01514 0.00299 0.00307 AG14 3 0.363739 0.865383 0.774798 11.00000 0.03172 0.05273 = 0.02957 -0.00424 -0.00044 0.02154 AG17 3 0.321682 0.856422 0.632547 11.00000 0.03455 0.03938 = 0.03800 -0.01368 -0.00615 0.00788 AG18 3 0.424520 0.544910 0.726676 11.00000 0.04364 0.04015 = 0.03204 0.01316 -0.00678 -0.01598 AG3 3 0.683504 0.782788 0.631557 11.00000 0.02517 0.06479 = 0.03008 -0.00087 -0.00267 0.00096 AG20 3 0.634141 0.680915 0.571553 11.00000 0.05199 0.03282 = 0.03677 0.00691 0.00488 -0.00527 AG10 3 0.545695 0.985111 0.688187 11.00000 0.03379 0.04218 = 0.03877 0.00455 -0.00680 -0.01032 AG11 3 0.580946 0.986678 0.799092 11.00000 0.04009 0.04761 = 0.03600 0.00567 -0.00152 -0.01443 AG4 3 0.733514 0.785590 0.800261 11.00000 0.07276 0.04145 = 0.03881 -0.00367 -0.02405 -0.00327 S8 6 0.520363 0.697537 0.538767 11.00000 0.02407 0.02109 = 0.01828 -0.00253 0.00204 -0.00323 S10 6 0.444248 0.573368 0.640254 11.00000 0.02164 0.02032 = 0.02187 -0.00104 -0.00107 -0.00152 S14 6 0.660327 0.626895 0.752123 11.00000 0.02019 0.02499 = 0.02506 -0.00109 -0.00223 0.00607 S7 6 0.643929 0.813830 0.466501 11.00000 0.02205 0.02802 = 0.02369 0.00276 0.00591 0.00132 S6 6 0.381512 0.821959 0.559356 11.00000 0.02118 0.03027 = 0.01943 0.00370 -0.00222 0.00236 S3 6 0.652365 0.888386 0.632175 11.00000 0.02457 0.02121 = 0.02906 -0.00090 0.00327 -0.00411 S12 6 0.597920 0.595626 0.586112 11.00000 0.02112 0.02841 = 0.02473 -0.00087 -0.00178 0.00709 S2 6 0.476445 0.956978 0.631302 11.00000 0.02430 0.02492 = 0.02597 0.00655 -0.00061 0.00079 S4 6 0.521102 0.860784 0.532967 11.00000 0.02516 0.02830 = 0.02622 0.00175 0.00513 0.00468 S9 6 0.302129 0.658173 0.587669 11.00000 0.02451 0.02903 = 0.02293 -0.00498 -0.00465 0.00421 S16 6 0.761929 0.804441 0.885968 11.00000 0.02443 0.03609 = 0.03350 0.01335 -0.00972 -0.00838 S5 6 0.341250 0.917328 0.699311 11.00000 0.02457 0.03478 = 0.03040 -0.00822 -0.00419 0.00989 S11 6 0.399937 0.491912 0.797282 11.00000 0.03285 0.02593 = 0.02829 0.00216 -0.00080 -0.00830 S13 6 0.710888 0.734213 0.550696 11.00000 0.02929 0.03757 = 0.03254 0.00080 0.00690 0.00227 S15 6 0.740257 0.785006 0.707974 11.00000 0.03328 0.03462 = 0.03584 0.00587 -0.00872 -0.00515 S1 6 0.614233 1.033646 0.726218 11.00000 0.03592 0.03488 = 0.04442 0.00334 -0.00040 -0.01246 O19 5 0.542802 0.690187 0.687527 11.00000 0.01406 0.01351 = 0.01530 -0.00395 0.00016 0.00192 O17 5 0.562795 0.690384 0.792504 11.00000 0.01478 0.01200 = 0.01619 0.00047 -0.00063 -0.00021 O16 5 0.479378 0.765156 0.646792 11.00000 0.01627 0.01751 = 0.01419 -0.00171 -0.00101 0.00056 O8 5 0.500000 0.764251 0.750000 10.50000 0.01036 0.01534 = 0.01192 0.00000 0.00094 0.00000 O13 5 0.394513 0.765902 0.770792 11.00000 0.01233 0.01722 = 0.01410 0.00010 0.00087 -0.00076 O12 5 0.437491 0.838983 0.707820 11.00000 0.01639 0.01594 = 0.01595 0.00034 0.00103 0.00298 O14 5 0.543467 0.839151 0.688989 11.00000 0.01672 0.01520 = 0.01430 0.00368 0.00103 -0.00067 O18 5 0.593176 0.765243 0.618138 11.00000 0.01970 0.02303 = 0.01499 -0.00133 0.00434 -0.00152 O1 5 0.500000 0.605977 0.750000 10.50000 0.01853 0.01240 = 0.02292 0.00000 -0.00376 0.00000 O15 5 0.500000 0.924442 0.750000 10.50000 0.02193 0.01282 = 0.02264 0.00000 0.00021 0.00000 O11 5 0.361982 0.763892 0.665284 11.00000 0.01799 0.02280 = 0.01673 -0.00188 -0.00446 -0.00093 C11 1 0.505769 0.659443 0.481762 11.00000 0.03372 0.03355 = 0.02277 -0.01283 0.00376 -0.00767 AFIX 13 H11 2 0.538463 0.640165 0.472955 11.00000 -1.20000 AFIX 0 C38 1 0.719804 0.587437 0.747408 11.00000 0.02262 0.03098 = 0.03999 -0.00824 -0.00578 0.01202 AFIX 13 H38 2 0.710323 0.551897 0.758253 11.00000 -1.20000 AFIX 0 C14 1 0.647987 0.544951 0.579467 11.00000 0.02931 0.02757 = 0.02525 -0.00184 -0.00051 0.00934 AFIX 13 H14 2 0.657593 0.532959 0.614486 11.00000 -1.20000 AFIX 0 C5 1 0.420033 0.528447 0.591432 11.00000 0.02792 0.01986 = 0.02753 -0.00428 -0.00734 0.00311 AFIX 13 H5 2 0.413823 0.548246 0.559327 11.00000 -1.20000 AFIX 0 C26 1 0.691165 0.947319 0.632405 11.00000 0.03037 0.02630 = 0.03176 -0.00464 0.00995 -0.00954 AFIX 13 H26 2 0.686684 0.963792 0.666581 11.00000 -1.20000 AFIX 0 C35 1 0.823773 0.839694 0.883265 11.00000 0.03242 0.03393 = 0.04685 0.01153 -0.01524 -0.01355 AFIX 13 H35 2 0.818101 0.871401 0.862576 11.00000 -1.20000 AFIX 0 C41 1 0.282565 0.956894 0.706536 11.00000 0.02793 0.03039 = 0.03895 -0.01123 -0.00478 0.01158 AFIX 13 H41 2 0.291280 0.984782 0.731286 11.00000 -1.20000 AFIX 0 C19 1 0.608117 0.855557 0.422488 11.00000 0.02594 0.02986 = 0.03014 0.00609 0.00173 0.00129 AFIX 13 H19 2 0.591375 0.883267 0.443207 11.00000 -1.20000 AFIX 0 C7 1 0.268309 0.579154 0.528591 11.00000 0.03939 0.03313 = 0.04363 -0.01054 -0.00460 0.00040 AFIX 137 H7A 2 0.267761 0.559827 0.560647 11.00000 -1.50000 H7B 2 0.274688 0.555660 0.500090 11.00000 -1.50000 H7C 2 0.234444 0.596298 0.523761 11.00000 -1.50000 AFIX 0 C39 1 0.761465 0.606862 0.783659 11.00000 0.02782 0.05390 = 0.04230 -0.01281 -0.00727 0.01560 AFIX 137 H39A 2 0.771876 0.641596 0.773720 11.00000 -1.50000 H39B 2 0.792105 0.584201 0.782283 11.00000 -1.50000 H39C 2 0.747420 0.607383 0.818472 11.00000 -1.50000 AFIX 0 C9 1 0.312605 0.650449 0.482110 11.00000 0.05522 0.03509 = 0.02543 -0.00705 -0.00115 -0.00089 AFIX 137 H9A 2 0.278697 0.667617 0.477663 11.00000 -1.50000 H9B 2 0.319311 0.628052 0.452814 11.00000 -1.50000 H9C 2 0.340508 0.676180 0.484532 11.00000 -1.50000 AFIX 0 C4 1 0.367948 0.506237 0.608545 11.00000 0.04186 0.04742 = 0.04387 -0.00264 -0.00733 -0.02110 AFIX 137 H4A 2 0.373146 0.486120 0.639712 11.00000 -1.50000 H4B 2 0.353850 0.484103 0.581628 11.00000 -1.50000 H4C 2 0.343171 0.534129 0.615361 11.00000 -1.50000 AFIX 0 C42 1 0.237107 0.927669 0.728145 11.00000 0.02956 0.04200 = 0.06634 -0.01404 0.00600 0.00666 AFIX 137 H42A 2 0.225830 0.901541 0.703631 11.00000 -1.50000 H42B 2 0.207981 0.951245 0.734880 11.00000 -1.50000 H42C 2 0.247768 0.911097 0.760061 11.00000 -1.50000 AFIX 0 C16 1 0.370932 0.851115 0.496603 11.00000 0.04054 0.04908 = 0.02316 0.01611 -0.00448 -0.00329 AFIX 13 H16 2 0.401010 0.874434 0.488740 11.00000 -1.20000 AFIX 0 C27 1 0.748906 0.934736 0.625994 11.00000 0.02960 0.05718 = 0.04218 -0.00306 0.00561 -0.01503 AFIX 137 H27A 2 0.759271 0.909177 0.651463 11.00000 -1.50000 H27B 2 0.769813 0.965894 0.630686 11.00000 -1.50000 H27C 2 0.754953 0.921005 0.591687 11.00000 -1.50000 AFIX 0 C37 1 0.739944 0.584521 0.693492 11.00000 0.04157 0.08385 = 0.04006 -0.02416 -0.01051 0.03684 AFIX 137 H37A 2 0.713390 0.568405 0.671707 11.00000 -1.50000 H37B 2 0.772226 0.564113 0.692701 11.00000 -1.50000 H37C 2 0.747331 0.619147 0.680961 11.00000 -1.50000 AFIX 0 C40 1 0.269093 0.982053 0.656560 11.00000 0.05593 0.05157 = 0.04848 0.00770 -0.01182 0.02788 AFIX 137 H40A 2 0.300095 0.999785 0.643202 11.00000 -1.50000 H40B 2 0.240701 1.006824 0.661845 11.00000 -1.50000 H40C 2 0.257710 0.955933 0.632085 11.00000 -1.50000 AFIX 0 C23 1 0.473174 0.993502 0.571734 11.00000 0.04551 0.04598 = 0.03170 0.01592 -0.00581 0.00621 AFIX 13 H23 2 0.492870 0.973234 0.545619 11.00000 -1.20000 AFIX 0 C15 1 0.697140 0.564019 0.554026 11.00000 0.02818 0.05419 = 0.05718 0.01711 0.01250 0.01611 AFIX 137 H15A 2 0.688902 0.575291 0.519264 11.00000 -1.50000 H15B 2 0.723101 0.536345 0.552718 11.00000 -1.50000 H15C 2 0.711462 0.592852 0.573510 11.00000 -1.50000 AFIX 0 C6 1 0.460094 0.487597 0.580150 11.00000 0.05230 0.05348 = 0.08367 -0.04568 -0.02605 0.02059 AFIX 137 H6A 2 0.492551 0.503623 0.567966 11.00000 -1.50000 H6B 2 0.446422 0.464494 0.553840 11.00000 -1.50000 H6C 2 0.467391 0.468079 0.611298 11.00000 -1.50000 AFIX 0 C13 1 0.623730 0.500349 0.551317 11.00000 0.04333 0.04599 = 0.06472 -0.02871 -0.00089 0.01486 AFIX 137 H13A 2 0.594156 0.486848 0.571099 11.00000 -1.50000 H13B 2 0.650088 0.473394 0.546721 11.00000 -1.50000 H13C 2 0.611210 0.511867 0.517868 11.00000 -1.50000 AFIX 0 C24 1 0.500839 1.043562 0.576567 11.00000 0.06710 0.04349 = 0.05356 0.02727 -0.01588 -0.00863 AFIX 137 H24A 2 0.486609 1.062474 0.605761 11.00000 -1.50000 H24B 2 0.495664 1.063588 0.545338 11.00000 -1.50000 H24C 2 0.538436 1.037545 0.581780 11.00000 -1.50000 AFIX 0 C25 1 0.671994 0.984740 0.592627 11.00000 0.04416 0.03294 = 0.06039 0.01325 0.01468 -0.00593 AFIX 137 H25A 2 0.675759 0.969514 0.558640 11.00000 -1.50000 H25B 2 0.692815 1.016249 0.594513 11.00000 -1.50000 H25C 2 0.634963 0.992746 0.598908 11.00000 -1.50000 AFIX 0 C22 1 0.418110 0.996961 0.553436 11.00000 0.08009 0.04815 = 0.06736 0.02254 -0.04362 -0.00840 AFIX 137 H22A 2 0.403345 0.962438 0.550330 11.00000 -1.50000 H22B 2 0.417387 1.013885 0.520062 11.00000 -1.50000 H22C 2 0.397260 1.016843 0.577839 11.00000 -1.50000 AFIX 0 C20 1 0.564721 0.826596 0.395849 11.00000 0.05602 0.05732 = 0.05132 0.00923 -0.01946 -0.00721 AFIX 137 H20A 2 0.579760 0.797851 0.376750 11.00000 -1.50000 H20B 2 0.546395 0.849597 0.372265 11.00000 -1.50000 H20C 2 0.539846 0.813547 0.421246 11.00000 -1.50000 AFIX 0 C10 1 0.464332 0.620691 0.492623 11.00000 0.08963 0.07057 = 0.03866 -0.01690 0.00839 -0.05287 AFIX 137 H10A 2 0.477235 0.596354 0.518186 11.00000 -1.50000 H10B 2 0.455591 0.602282 0.461158 11.00000 -1.50000 H10C 2 0.432906 0.637939 0.505671 11.00000 -1.50000 AFIX 0 C2 1 0.432432 0.430373 0.788934 11.00000 0.09115 0.02787 = 0.07101 -0.00251 -0.03096 0.01138 AFIX 13 H2 2 0.470810 0.437373 0.784925 11.00000 -1.20000 AFIX 0 C18 1 0.320979 0.881686 0.496526 11.00000 0.05045 0.07505 = 0.06149 0.03432 -0.01607 0.00848 AFIX 137 H18A 2 0.291278 0.859056 0.504064 11.00000 -1.50000 H18B 2 0.315991 0.897391 0.462906 11.00000 -1.50000 H18C 2 0.323075 0.908558 0.522559 11.00000 -1.50000 AFIX 0 C12 1 0.493066 0.692859 0.436991 11.00000 0.14734 0.05952 = 0.02691 0.00353 -0.02175 -0.03459 AFIX 137 H12A 2 0.461222 0.712624 0.444259 11.00000 -1.50000 H12B 2 0.487312 0.671466 0.406774 11.00000 -1.50000 H12C 2 0.522349 0.716357 0.430638 11.00000 -1.50000 AFIX 0 C21 1 0.645208 0.880730 0.385584 11.00000 0.03820 0.10189 = 0.06933 0.06050 0.00978 0.00189 AFIX 137 H21A 2 0.671504 0.900457 0.404532 11.00000 -1.50000 H21B 2 0.625504 0.903718 0.363061 11.00000 -1.50000 H21C 2 0.662796 0.854427 0.365099 11.00000 -1.50000 AFIX 0 C31 1 0.803942 0.758789 0.688656 11.00000 0.03701 0.12217 = 0.08589 0.03214 0.00862 0.00393 AFIX 13 H31 2 0.793700 0.724253 0.675492 11.00000 -1.20000 AFIX 0 C33 1 0.823301 0.783908 0.641858 11.00000 0.05240 0.13731 = 0.06941 0.00155 0.01739 -0.01222 AFIX 137 H33A 2 0.831243 0.819903 0.649140 11.00000 -1.50000 H33B 2 0.796320 0.781946 0.615268 11.00000 -1.50000 H33C 2 0.855198 0.766560 0.630083 11.00000 -1.50000 AFIX 0 C17 1 0.368057 0.810153 0.456284 11.00000 0.12187 0.08784 = 0.02509 0.01282 -0.01929 0.00415 AFIX 137 H17A 2 0.401489 0.791622 0.454960 11.00000 -1.50000 H17B 2 0.361113 0.825967 0.423046 11.00000 -1.50000 H17C 2 0.339696 0.786197 0.464595 11.00000 -1.50000 AFIX 0 C34 1 0.866984 0.809607 0.859240 11.00000 0.04358 0.10604 = 0.11726 -0.02536 0.03490 -0.02125 AFIX 137 H34A 2 0.874513 0.779342 0.880119 11.00000 -1.50000 H34B 2 0.898550 0.830932 0.856838 11.00000 -1.50000 H34C 2 0.856278 0.798777 0.824977 11.00000 -1.50000 AFIX 0 C36 1 0.838961 0.855234 0.935776 11.00000 0.07005 0.11277 = 0.07067 -0.03546 -0.00629 -0.04616 AFIX 137 H36A 2 0.810016 0.874213 0.951573 11.00000 -1.50000 H36B 2 0.870202 0.877093 0.934279 11.00000 -1.50000 H36C 2 0.846684 0.824645 0.956112 11.00000 -1.50000 AFIX 0 C8 1 0.311523 0.618735 0.530558 11.00000 0.02802 0.02675 = 0.02503 -0.00708 -0.00527 0.00906 AFIX 13 H8 2 0.345877 0.600470 0.533735 11.00000 -1.20000 AFIX 0 C3 1 0.414565 0.403501 0.741568 11.00000 0.10291 0.04240 = 0.08497 -0.02946 -0.03777 0.02060 AFIX 137 H3A 2 0.435016 0.372043 0.736962 11.00000 -1.50000 H3B 2 0.419725 0.425980 0.712040 11.00000 -1.50000 H3C 2 0.377255 0.394884 0.744685 11.00000 -1.50000 AFIX 0 C1 1 0.425858 0.398994 0.836615 11.00000 0.18613 0.05494 = 0.09781 0.02890 -0.04013 0.00899 AFIX 137 H1A 2 0.388394 0.395155 0.844228 11.00000 -1.50000 H1B 2 0.443311 0.416256 0.865164 11.00000 -1.50000 H1C 2 0.441583 0.365116 0.831534 11.00000 -1.50000 AFIX 0 C30 1 0.602962 1.120776 0.667400 11.00000 0.13463 0.04833 = 0.07216 0.01536 0.00106 -0.00594 AFIX 137 H30A 2 0.585126 1.100947 0.640796 11.00000 -1.50000 H30B 2 0.640920 1.120183 0.661320 11.00000 -1.50000 H30C 2 0.590414 1.156253 0.666625 11.00000 -1.50000 AFIX 0 C28 1 0.591574 1.098144 0.717703 11.00000 0.14437 0.05148 = 0.08628 0.01057 0.02784 0.00893 C29 1 0.568540 1.125915 0.759138 11.00000 0.18056 0.09605 = 0.11227 0.01488 0.01862 0.04145 AFIX 137 H29A 2 0.593962 1.128697 0.787072 11.00000 -1.50000 H29B 2 0.537211 1.107783 0.771178 11.00000 -1.50000 H29C 2 0.558677 1.160277 0.747532 11.00000 -1.50000 AFIX 0 C32 1 0.839691 0.745338 0.729752 11.00000 0.08353 0.15698 = 0.09985 0.00370 0.00735 0.06620 AFIX 137 H32A 2 0.873227 0.733987 0.715325 11.00000 -1.50000 H32B 2 0.824404 0.717625 0.750136 11.00000 -1.50000 H32C 2 0.845548 0.775332 0.751506 11.00000 -1.50000 AFIX 0 HKLF 4 REM a_a.res in Pbcn REM wR2 = 0.0744, GooF = S = 1.041, Restrained GooF = 1.059 for all data REM R1 = 0.0308 for 13829 Fo > 4sig(Fo) and 0.0368 for all 15509 data REM 846 parameters refined using 142 restraints END WGHT 0.0283 154.3873 REM Highest difference peak 3.006, deepest hole -1.787, 1-sigma level 0.211 Q1 1 0.5861 0.9526 0.8096 11.00000 0.05 3.01 Q2 1 0.5197 1.0079 0.7116 11.00000 0.05 2.97 Q3 1 0.4065 0.8917 0.6363 11.00000 0.05 1.70 Q4 1 0.4810 0.8231 0.5851 11.00000 0.05 1.64 Q5 1 0.7630 0.7920 0.7903 11.00000 0.05 1.61 Q6 1 0.6628 0.6708 0.5699 11.00000 0.05 1.56 Q7 1 0.5549 0.9245 0.6420 11.00000 0.05 1.54 Q8 1 0.7034 0.8017 0.8998 11.00000 0.05 1.51 Q9 1 0.7197 0.8160 0.7967 11.00000 0.05 1.46 Q10 1 0.4613 0.8009 0.5619 11.00000 0.05 1.38 Q11 1 0.6167 0.8502 0.5529 11.00000 0.05 1.38 Q12 1 0.5420 1.1098 0.7412 11.00000 0.05 1.30 Q13 1 0.7705 0.7310 0.9601 11.00000 0.05 1.28 Q14 1 0.3767 0.8895 0.7671 11.00000 0.05 1.21 Q15 1 0.5780 0.7580 0.4894 11.00000 0.05 1.07 Q16 1 0.4031 0.5711 0.7433 11.00000 0.05 0.95 Q17 1 0.7035 0.7182 0.5640 11.00000 0.05 0.95 Q18 1 0.7138 0.7341 0.5724 11.00000 0.05 0.93 Q19 1 0.4036 0.7325 0.5580 11.00000 0.05 0.93 Q20 1 0.6453 0.6708 0.8405 11.00000 0.05 0.91 Q21 1 0.5000 0.6370 0.7500 10.50000 0.05 0.90 Q22 1 0.6397 0.7109 0.5794 11.00000 0.05 0.89 Q23 1 0.3367 0.7390 0.5347 11.00000 0.05 0.88 Q24 1 0.6569 0.6605 0.8489 11.00000 0.05 0.87 Q25 1 0.4600 0.5405 0.7305 11.00000 0.05 0.87 Q26 1 0.5553 1.0625 0.7627 11.00000 0.05 0.85 Q27 1 0.6007 1.1314 0.7548 11.00000 0.05 0.84 Q28 1 0.5000 0.8924 0.7500 10.50000 0.05 0.83 Q29 1 0.7029 0.8531 0.5519 11.00000 0.05 0.83 Q30 1 0.5239 1.0201 0.5578 11.00000 0.05 0.82 Q31 1 0.5746 1.1017 0.7053 11.00000 0.05 0.81 Q32 1 0.6244 0.9883 0.8021 11.00000 0.05 0.81 Q33 1 0.5173 0.5437 0.8389 11.00000 0.05 0.80 Q34 1 0.8188 0.7226 0.7036 11.00000 0.05 0.80 Q35 1 0.4617 0.6698 0.6113 11.00000 0.05 0.77 Q36 1 0.5974 0.9805 0.7725 11.00000 0.05 0.76 Q37 1 0.8042 0.7846 0.7103 11.00000 0.05 0.76 Q38 1 0.4587 0.5852 0.8493 11.00000 0.05 0.75 Q39 1 0.7863 0.7792 0.8683 11.00000 0.05 0.75 Q40 1 0.3793 0.8640 0.6304 11.00000 0.05 0.75 Q41 1 0.6770 0.7866 0.8006 11.00000 0.05 0.73 Q42 1 0.4792 0.5410 0.8059 11.00000 0.05 0.72 Q43 1 0.4835 0.8676 0.6197 11.00000 0.05 0.72 Q44 1 0.5271 0.6306 0.8020 11.00000 0.05 0.71 Q45 1 0.4938 0.6613 0.5824 11.00000 0.05 0.71 Q46 1 0.6601 0.6309 0.6663 11.00000 0.05 0.71 Q47 1 0.3811 0.7106 0.7588 11.00000 0.05 0.70 Q48 1 0.4134 0.7072 0.5103 11.00000 0.05 0.70 Q49 1 0.3167 0.8589 0.5895 11.00000 0.05 0.70 Q50 1 0.5353 0.7070 0.5713 11.00000 0.05 0.70 Q51 1 0.5400 1.0314 0.6822 11.00000 0.05 0.68 Q52 1 0.6210 0.6586 0.6914 11.00000 0.05 0.68 Q53 1 0.6594 0.6612 0.7641 11.00000 0.05 0.67 Q54 1 0.7767 0.6929 0.9305 11.00000 0.05 0.67 Q55 1 0.5366 0.6526 0.6118 11.00000 0.05 0.67 Q56 1 0.8173 0.7693 0.6573 11.00000 0.05 0.67 Q57 1 0.8003 0.8182 0.8787 11.00000 0.05 0.67 Q58 1 0.7179 0.7761 0.7862 11.00000 0.05 0.67 Q59 1 0.4872 0.7510 0.6863 11.00000 0.05 0.66 Q60 1 0.6768 0.6673 0.7435 11.00000 0.05 0.66 Q61 1 0.4996 0.7594 0.6815 11.00000 0.05 0.65 Q62 1 0.5825 0.6339 0.8435 11.00000 0.05 0.65 Q63 1 0.5778 0.7212 0.7922 11.00000 0.05 0.65 Q64 1 0.7387 0.7832 0.7569 11.00000 0.05 0.65 Q65 1 0.1995 1.0207 0.6791 11.00000 0.05 0.65 Q66 1 0.3768 0.7820 0.5275 11.00000 0.05 0.65 Q67 1 0.3456 0.7746 0.5708 11.00000 0.05 0.64 Q68 1 0.4997 0.8389 0.7111 11.00000 0.05 0.64 Q69 1 0.2610 0.9712 0.6825 11.00000 0.05 0.64 Q70 1 0.4567 0.8137 0.6939 11.00000 0.05 0.63 Q71 1 0.5797 0.7313 0.5360 11.00000 0.05 0.63 Q72 1 0.3385 0.7060 0.6101 11.00000 0.05 0.63 Q73 1 0.7443 0.7880 0.8361 11.00000 0.05 0.63 Q74 1 0.5038 0.7664 0.5546 11.00000 0.05 0.63 Q75 1 0.4380 0.8193 0.6230 11.00000 0.05 0.62 Q76 1 0.4836 0.7117 0.5364 11.00000 0.05 0.61 Q77 1 0.6640 0.7712 0.6710 11.00000 0.05 0.61 Q78 1 0.4351 1.0118 0.4646 11.00000 0.05 0.61 Q79 1 0.7126 0.9470 0.6371 11.00000 0.05 0.60 Q80 1 0.3261 0.8701 0.7880 11.00000 0.05 0.60 Q81 1 0.4588 0.7763 0.7059 11.00000 0.05 0.60 Q82 1 0.5000 0.7873 0.7500 10.50000 0.05 0.60 Q83 1 0.7379 0.9684 0.7091 11.00000 0.05 0.60 Q84 1 0.7399 0.5808 0.7277 11.00000 0.05 0.60 Q85 1 0.6575 0.8506 0.5081 11.00000 0.05 0.59 Q86 1 0.6167 0.7255 0.6597 11.00000 0.05 0.59 Q87 1 0.4362 0.4887 0.7892 11.00000 0.05 0.59 Q88 1 0.6324 0.6366 0.8790 11.00000 0.05 0.59 Q89 1 0.3163 0.8904 0.7081 11.00000 0.05 0.59 Q90 1 0.5776 0.7141 0.6161 11.00000 0.05 0.59 Q91 1 0.6831 0.9608 0.6109 11.00000 0.05 0.59 Q92 1 0.5606 0.7614 0.6549 11.00000 0.05 0.58 Q93 1 0.2965 0.9569 0.6758 11.00000 0.05 0.58 Q94 1 0.3186 0.8212 0.6309 11.00000 0.05 0.58 Q95 1 0.8066 0.7741 0.9718 11.00000 0.05 0.58 Q96 1 0.6803 0.7855 0.5901 11.00000 0.05 0.58 Q97 1 0.5417 0.8043 0.6825 11.00000 0.05 0.57 Q98 1 0.5797 0.5869 0.6199 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-0.8683 0.0194 28 11 3 -1.0018 0.0911 28 11 4 0.6677 -0.5702 28 11 5 0.5778 0.0352 28 12 0 0.6282 -0.2169 28 12 1 -0.6162 0.7270 29 0 2 -3.5469 -0.3085 29 0 4 1.6705 -0.0399 29 0 6 1.3005 0.6340 29 0 8 -1.5910 -0.9637 29 1 0 0.1549 0.0171 29 1 1 1.3843 0.0596 29 1 2 -0.0576 0.3128 29 1 3 -2.0193 -0.5197 29 1 4 -0.0248 0.0632 29 1 5 1.7356 0.5401 29 1 6 0.0407 -0.4850 29 1 7 -0.9533 -0.1554 29 1 8 -0.2035 0.2942 29 1 9 0.3414 0.1998 29 2 1 -0.1440 -0.4425 29 2 2 2.8468 0.4605 29 2 3 0.5901 -0.0540 29 2 4 -0.9159 0.2533 29 2 5 -0.6819 0.1036 29 2 6 -1.6987 -0.8329 29 2 7 0.0088 0.2816 29 2 8 1.6321 1.0544 29 2 9 0.3202 -0.3701 29 3 0 -0.1175 -0.0586 29 3 1 -1.3170 0.1053 29 3 2 0.0484 -0.3243 29 3 3 1.9242 0.2302 29 3 4 -0.1308 0.0194 29 3 5 -1.0735 -0.3842 29 3 6 0.1967 0.4450 29 3 7 -0.0758 0.3113 29 3 8 0.2763 -0.4265 29 4 1 0.0787 0.3811 29 4 2 -1.3456 -0.4546 29 4 3 -0.5961 -0.0305 29 4 4 -0.5848 -0.4222 29 4 5 0.7071 -0.0379 29 4 6 2.3716 0.8051 29 4 7 0.3062 -0.0857 29 4 8 -1.6198 -0.7701 29 5 0 -0.5503 0.1509 29 5 1 0.9469 -0.2095 29 5 2 0.1617 0.3310 29 5 3 -1.7612 -0.0232 29 5 4 0.6544 -0.1253 29 5 5 0.3836 0.2556 29 5 6 -0.9351 -0.4098 29 5 7 1.1849 -0.4156 29 6 1 0.1619 -0.2570 29 6 2 0.2383 0.3261 29 6 3 0.0665 0.1557 29 6 4 1.3554 0.4201 29 6 5 -0.1222 -0.1556 29 6 6 -2.3465 -0.4978 29 6 7 -0.8545 0.0182 29 7 0 1.3819 -0.2921 29 7 1 -0.2156 0.1810 29 7 2 -0.3505 -0.3155 29 7 3 1.5421 -0.0474 29 7 4 -1.2566 0.2368 29 7 5 -0.2117 -0.1337 29 7 6 1.5693 0.3371 29 8 1 -0.3584 0.0930 29 8 2 -0.1601 -0.1903 29 8 3 0.4415 -0.2427 29 8 4 -0.7397 -0.2363 29 9 0 -1.6909 0.4474 29 9 1 -0.5079 -0.0585 29 9 2 0.2545 0.2534 30 0 0 -0.5908 0.8897 30 0 2 1.3702 -0.2614 30 0 4 -1.9040 -0.5422 30 1 1 -1.9857 -0.3716 30 1 2 -0.1776 -0.2346 30 1 3 2.6179 0.2720 30 1 4 0.4263 -0.1508 30 1 5 0.3819 0.1867 30 2 0 0.5628 -0.8937 30 2 1 -0.1349 0.3629 30 2 2 -1.3673 0.3481 30 2 3 0.0690 -0.3340 30 2 4 1.7614 0.3714 30 3 1 1.2776 0.6165 30 3 2 0.3247 0.2221 30 3 3 -1.3132 -0.2010 30 3 4 -0.9078 0.1547 30 4 0 -0.3270 0.8368 30 4 1 -0.1449 -0.3550 30 4 2 1.2639 -0.3556 30 4 3 -0.1986 0.3100 0 0 0 0.0 0.0 ; _shelx_fab_checksum 50213 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, 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 Ag6 Ag 0.61373(2) 0.63075(2) 0.67151(2) 0.02405(9) Uani 1 1 d . . . . . Ag2 Ag 0.68443(2) 0.71229(2) 0.72809(2) 0.02654(10) Uani 1 1 d . . . . . Ag13 Ag 0.48836(2) 0.65677(2) 0.61836(2) 0.02842(10) Uani 1 1 d . . . . . Ag12 Ag 0.34511(2) 0.73833(2) 0.57541(2) 0.02813(10) Uani 1 1 d . . . . . Nb4 Nb 0.500000 0.85594(2) 0.750000 0.01208(12) Uani 1 2 d S T P . . Nb1 Nb 0.500000 0.67420(2) 0.750000 0.01205(12) Uani 1 2 d S T P . . Nb5 Nb 0.55148(2) 0.76539(2) 0.67359(2) 0.01186(9) Uani 1 1 d . . . . . Nb6 Nb 0.42239(2) 0.76422(2) 0.70046(2) 0.01195(9) Uani 1 1 d . . . . . Ag21 Ag 0.63000(2) 0.64291(2) 0.84517(2) 0.03049(10) Uani 1 1 d . . . . . Ag15 Ag 0.45879(2) 0.76629(2) 0.55434(2) 0.03019(10) Uani 1 1 d . . . . . Ag5 Ag 0.43994(2) 0.86817(2) 0.62195(2) 0.03160(11) Uani 1 1 d . . . . . Ag1 Ag 0.77324(2) 0.72109(2) 0.92953(2) 0.03280(11) Uani 1 1 d . . . . . Ag19 Ag 0.57850(2) 0.76917(2) 0.51925(2) 0.03252(11) Uani 1 1 d . . . . . Ag8 Ag 0.65008(2) 0.85474(2) 0.54769(2) 0.03315(11) Uani 1 1 d . . . . . Ag7 Ag 0.46412(2) 0.54813(2) 0.83791(2) 0.03330(11) Uani 1 1 d . . . . . Ag9 Ag 0.55729(2) 0.89948(2) 0.61837(2) 0.03343(11) Uani 1 1 d . . . . . Ag14 Ag 0.36374(2) 0.86538(2) 0.77480(2) 0.03801(12) Uani 1 1 d . . . . . Ag17 Ag 0.32168(2) 0.85642(2) 0.63255(2) 0.03731(12) Uani 1 1 d . . . . . Ag18 Ag 0.42452(2) 0.54491(2) 0.72668(2) 0.03861(12) Uani 1 1 d . . . . . Ag3 Ag 0.68350(2) 0.78279(2) 0.63156(2) 0.04001(12) Uani 1 1 d . . . . . Ag20 Ag 0.63414(2) 0.68092(2) 0.57155(2) 0.04053(12) Uani 1 1 d . . . . . Ag10 Ag 0.54570(2) 0.98511(2) 0.68819(2) 0.03825(12) Uani 1 1 d . . . . . Ag11 Ag 0.58095(2) 0.98668(2) 0.79909(2) 0.04123(13) Uani 1 1 d . . . . . Ag4 Ag 0.73351(3) 0.78559(2) 0.80026(2) 0.05101(15) Uani 1 1 d . . . . . S8 S 0.52036(5) 0.69754(5) 0.53877(5) 0.0211(3) Uani 1 1 d D . . . . S10 S 0.44425(5) 0.57337(5) 0.64025(5) 0.0213(3) Uani 1 1 d D . . . . S14 S 0.66033(5) 0.62689(5) 0.75212(5) 0.0234(3) Uani 1 1 d D . . . . S7 S 0.64393(5) 0.81383(5) 0.46650(5) 0.0246(3) Uani 1 1 d D . . . . S6 S 0.38151(5) 0.82196(5) 0.55936(5) 0.0236(3) Uani 1 1 d D . . . . S3 S 0.65236(5) 0.88839(5) 0.63218(6) 0.0249(3) Uani 1 1 d D . . . . S12 S 0.59792(5) 0.59563(5) 0.58611(5) 0.0248(3) Uani 1 1 d D . . . . S2 S 0.47644(5) 0.95698(5) 0.63130(5) 0.0251(3) Uani 1 1 d D . . . . S4 S 0.52110(6) 0.86078(6) 0.53297(5) 0.0266(3) Uani 1 1 d . . . . . S9 S 0.30213(5) 0.65817(6) 0.58767(5) 0.0255(3) Uani 1 1 d D . . . . S16 S 0.76193(6) 0.80444(6) 0.88597(6) 0.0313(3) Uani 1 1 d D . . . . S5 S 0.34125(6) 0.91733(6) 0.69931(6) 0.0299(3) Uani 1 1 d D . . . . S11 S 0.39994(6) 0.49191(6) 0.79728(6) 0.0290(3) Uani 1 1 d D . . . . S13 S 0.71089(6) 0.73421(6) 0.55070(6) 0.0331(3) Uani 1 1 d . . . . . S15 S 0.74026(6) 0.78501(6) 0.70797(6) 0.0346(3) Uani 1 1 d D . . . . S1 S 0.61423(7) 1.03365(6) 0.72622(7) 0.0384(4) Uani 1 1 d D . . . . O19 O 0.54280(13) 0.69019(12) 0.68753(13) 0.0143(7) Uani 1 1 d . . . . . O17 O 0.56279(13) 0.69038(12) 0.79250(13) 0.0143(7) Uani 1 1 d . . . . . O16 O 0.47938(13) 0.76516(13) 0.64679(13) 0.0160(7) Uani 1 1 d . . . . . O8 O 0.500000 0.76425(17) 0.750000 0.0125(9) Uani 1 2 d S T P . . O13 O 0.39451(13) 0.76590(13) 0.77079(13) 0.0145(7) Uani 1 1 d . . . . . O12 O 0.43749(13) 0.83898(13) 0.70782(13) 0.0161(7) Uani 1 1 d . . . . . O14 O 0.54347(13) 0.83915(13) 0.68899(13) 0.0154(7) Uani 1 1 d . . . . . O18 O 0.59318(14) 0.76524(14) 0.61814(13) 0.0192(7) Uani 1 1 d . . . . . O1 O 0.500000 0.60598(18) 0.750000 0.0180(10) Uani 1 2 d S T P . . O15 O 0.500000 0.92444(18) 0.750000 0.0191(11) Uani 1 2 d S T P . . O11 O 0.36198(14) 0.76389(14) 0.66528(13) 0.0192(7) Uani 1 1 d . . . . . C11 C 0.5058(2) 0.6594(2) 0.48176(19) 0.0300(13) Uani 1 1 d D . . . . H11 H 0.538463 0.640165 0.472955 0.036 Uiso 1 1 calc R U . . . C38 C 0.7198(2) 0.5874(2) 0.7474(2) 0.0312(13) Uani 1 1 d D . . . . H38 H 0.710323 0.551897 0.758253 0.037 Uiso 1 1 calc R U . . . C14 C 0.6480(2) 0.5450(2) 0.5795(2) 0.0274(12) Uani 1 1 d D . . . . H14 H 0.657593 0.532959 0.614486 0.033 Uiso 1 1 calc R U . . . C5 C 0.4200(2) 0.52845(19) 0.5914(2) 0.0251(12) Uani 1 1 d D . . . . H5 H 0.413823 0.548246 0.559327 0.030 Uiso 1 1 calc R U . . . C26 C 0.6912(2) 0.9473(2) 0.6324(2) 0.0295(13) Uani 1 1 d D . . . . H26 H 0.686684 0.963792 0.666581 0.035 Uiso 1 1 calc R U . . . C35 C 0.8238(2) 0.8397(2) 0.8833(2) 0.0377(15) Uani 1 1 d D U . . . H35 H 0.818101 0.871401 0.862576 0.045 Uiso 1 1 calc R U . . . C41 C 0.2826(2) 0.9569(2) 0.7065(2) 0.0324(14) Uani 1 1 d D . . . . H41 H 0.291280 0.984782 0.731286 0.039 Uiso 1 1 calc R U . . . C19 C 0.6081(2) 0.8556(2) 0.4225(2) 0.0286(13) Uani 1 1 d D . . . . H19 H 0.591375 0.883267 0.443207 0.034 Uiso 1 1 calc R U . . . C7 C 0.2683(3) 0.5792(3) 0.5286(3) 0.0387(15) Uani 1 1 d . . . . . H7A H 0.267761 0.559827 0.560647 0.058 Uiso 1 1 calc R U . . . H7B H 0.274688 0.555660 0.500090 0.058 Uiso 1 1 calc R U . . . H7C H 0.234444 0.596298 0.523761 0.058 Uiso 1 1 calc R U . . . C39 C 0.7615(2) 0.6069(3) 0.7837(3) 0.0413(16) Uani 1 1 d D . . . . H39A H 0.771876 0.641596 0.773720 0.062 Uiso 1 1 calc R U . . . H39B H 0.792105 0.584201 0.782283 0.062 Uiso 1 1 calc R U . . . H39C H 0.747420 0.607383 0.818472 0.062 Uiso 1 1 calc R U . . . C9 C 0.3126(3) 0.6504(3) 0.4821(2) 0.0386(15) Uani 1 1 d . . . . . H9A H 0.278697 0.667617 0.477663 0.058 Uiso 1 1 calc R U . . . H9B H 0.319311 0.628052 0.452814 0.058 Uiso 1 1 calc R U . . . H9C H 0.340508 0.676180 0.484532 0.058 Uiso 1 1 calc R U . . . C4 C 0.3679(3) 0.5062(3) 0.6085(3) 0.0444(17) Uani 1 1 d D . . . . H4A H 0.373146 0.486120 0.639712 0.067 Uiso 1 1 calc R U . . . H4B H 0.353850 0.484103 0.581628 0.067 Uiso 1 1 calc R U . . . H4C H 0.343171 0.534129 0.615361 0.067 Uiso 1 1 calc R U . . . C42 C 0.2371(2) 0.9277(3) 0.7281(3) 0.0460(18) Uani 1 1 d D . . . . H42A H 0.225830 0.901541 0.703631 0.069 Uiso 1 1 calc R U . . . H42B H 0.207981 0.951245 0.734880 0.069 Uiso 1 1 calc R U . . . H42C H 0.247768 0.911097 0.760061 0.069 Uiso 1 1 calc R U . . . C16 C 0.3709(2) 0.8511(2) 0.4966(2) 0.0376(15) Uani 1 1 d D U . . . H16 H 0.401010 0.874434 0.488740 0.045 Uiso 1 1 calc R U . . . C27 C 0.7489(2) 0.9347(3) 0.6260(3) 0.0430(17) Uani 1 1 d D . . . . H27A H 0.759271 0.909177 0.651463 0.064 Uiso 1 1 calc R U . . . H27B H 0.769813 0.965894 0.630686 0.064 Uiso 1 1 calc R U . . . H27C H 0.754953 0.921005 0.591687 0.064 Uiso 1 1 calc R U . . . C37 C 0.7399(3) 0.5845(4) 0.6935(2) 0.055(2) Uani 1 1 d D . . . . H37A H 0.713390 0.568405 0.671707 0.083 Uiso 1 1 calc R U . . . H37B H 0.772226 0.564113 0.692701 0.083 Uiso 1 1 calc R U . . . H37C H 0.747331 0.619147 0.680961 0.083 Uiso 1 1 calc R U . . . C40 C 0.2691(3) 0.9821(3) 0.6566(3) 0.052(2) Uani 1 1 d D . . . . H40A H 0.300095 0.999785 0.643202 0.078 Uiso 1 1 calc R U . . . H40B H 0.240701 1.006824 0.661845 0.078 Uiso 1 1 calc R U . . . H40C H 0.257710 0.955933 0.632085 0.078 Uiso 1 1 calc R U . . . C23 C 0.4732(2) 0.9935(2) 0.5717(2) 0.0411(16) Uani 1 1 d D . . . . H23 H 0.492870 0.973234 0.545619 0.049 Uiso 1 1 calc R U . . . C15 C 0.6971(2) 0.5640(3) 0.5540(3) 0.0465(18) Uani 1 1 d D . . . . H15A H 0.688902 0.575291 0.519264 0.070 Uiso 1 1 calc R U . . . H15B H 0.723101 0.536345 0.552718 0.070 Uiso 1 1 calc R U . . . H15C H 0.711462 0.592852 0.573510 0.070 Uiso 1 1 calc R U . . . C6 C 0.4601(3) 0.4876(3) 0.5801(4) 0.063(3) Uani 1 1 d D . . . . H6A H 0.492551 0.503623 0.567966 0.095 Uiso 1 1 calc R U . . . H6B H 0.446422 0.464494 0.553840 0.095 Uiso 1 1 calc R U . . . H6C H 0.467391 0.468079 0.611298 0.095 Uiso 1 1 calc R U . . . C13 C 0.6237(3) 0.5003(3) 0.5513(3) 0.051(2) Uani 1 1 d D . . . . H13A H 0.594156 0.486848 0.571099 0.077 Uiso 1 1 calc R U . . . H13B H 0.650088 0.473394 0.546721 0.077 Uiso 1 1 calc R U . . . H13C H 0.611210 0.511867 0.517868 0.077 Uiso 1 1 calc R U . . . C24 C 0.5008(3) 1.0436(3) 0.5766(3) 0.055(2) Uani 1 1 d D . . . . H24A H 0.486609 1.062474 0.605761 0.082 Uiso 1 1 calc R U . . . H24B H 0.495664 1.063588 0.545338 0.082 Uiso 1 1 calc R U . . . H24C H 0.538436 1.037545 0.581780 0.082 Uiso 1 1 calc R U . . . C25 C 0.6720(3) 0.9847(3) 0.5926(3) 0.0458(18) Uani 1 1 d D . . . . H25A H 0.675759 0.969514 0.558640 0.069 Uiso 1 1 calc R U . . . H25B H 0.692815 1.016249 0.594513 0.069 Uiso 1 1 calc R U . . . H25C H 0.634963 0.992746 0.598908 0.069 Uiso 1 1 calc R U . . . C22 C 0.4181(3) 0.9970(3) 0.5534(4) 0.065(3) Uani 1 1 d D . . . . H22A H 0.403345 0.962438 0.550330 0.098 Uiso 1 1 calc R U . . . H22B H 0.417387 1.013885 0.520062 0.098 Uiso 1 1 calc R U . . . H22C H 0.397260 1.016843 0.577839 0.098 Uiso 1 1 calc R U . . . C20 C 0.5647(3) 0.8266(3) 0.3958(3) 0.055(2) Uani 1 1 d D . . . . H20A H 0.579760 0.797851 0.376750 0.082 Uiso 1 1 calc R U . . . H20B H 0.546395 0.849597 0.372265 0.082 Uiso 1 1 calc R U . . . H20C H 0.539846 0.813547 0.421246 0.082 Uiso 1 1 calc R U . . . C10 C 0.4643(4) 0.6207(3) 0.4926(3) 0.066(3) Uani 1 1 d D . . . . H10A H 0.477235 0.596354 0.518186 0.099 Uiso 1 1 calc R U . . . H10B H 0.455591 0.602282 0.461158 0.099 Uiso 1 1 calc R U . . . H10C H 0.432906 0.637939 0.505671 0.099 Uiso 1 1 calc R U . . . C2 C 0.4324(4) 0.4304(2) 0.7889(3) 0.063(2) Uani 1 1 d D U . . . H2 H 0.470810 0.437373 0.784925 0.076 Uiso 1 1 calc R U . . . C18 C 0.3210(3) 0.8817(3) 0.4965(3) 0.062(2) Uani 1 1 d D U . . . H18A H 0.291278 0.859056 0.504064 0.093 Uiso 1 1 calc R U . . . H18B H 0.315991 0.897391 0.462906 0.093 Uiso 1 1 calc R U . . . H18C H 0.323075 0.908558 0.522559 0.093 Uiso 1 1 calc R U . . . C12 C 0.4931(5) 0.6929(3) 0.4370(3) 0.078(3) Uani 1 1 d D U . . . H12A H 0.461222 0.712624 0.444259 0.117 Uiso 1 1 calc R U . . . H12B H 0.487312 0.671466 0.406774 0.117 Uiso 1 1 calc R U . . . H12C H 0.522349 0.716357 0.430638 0.117 Uiso 1 1 calc R U . . . C21 C 0.6452(3) 0.8807(4) 0.3856(3) 0.070(3) Uani 1 1 d D . . . . H21A H 0.671504 0.900457 0.404532 0.105 Uiso 1 1 calc R U . . . H21B H 0.625504 0.903718 0.363061 0.105 Uiso 1 1 calc R U . . . H21C H 0.662796 0.854427 0.365099 0.105 Uiso 1 1 calc R U . . . C31 C 0.8039(3) 0.7588(4) 0.6887(3) 0.082(3) Uani 1 1 d D U . . . H31 H 0.793700 0.724253 0.675492 0.098 Uiso 1 1 calc R U . . . C33 C 0.8233(4) 0.7839(5) 0.6419(4) 0.086(3) Uani 1 1 d D U . . . H33A H 0.831243 0.819903 0.649140 0.130 Uiso 1 1 calc R U . . . H33B H 0.796320 0.781946 0.615268 0.130 Uiso 1 1 calc R U . . . H33C H 0.855198 0.766560 0.630083 0.130 Uiso 1 1 calc R U . . . C17 C 0.3681(5) 0.8102(4) 0.4563(3) 0.078(3) Uani 1 1 d D U . . . H17A H 0.401489 0.791622 0.454960 0.117 Uiso 1 1 calc R U . . . H17B H 0.361113 0.825967 0.423046 0.117 Uiso 1 1 calc R U . . . H17C H 0.339696 0.786197 0.464595 0.117 Uiso 1 1 calc R U . . . C34 C 0.8670(3) 0.8096(4) 0.8592(5) 0.089(3) Uani 1 1 d D U . . . H34A H 0.874513 0.779342 0.880119 0.133 Uiso 1 1 calc R U . . . H34B H 0.898550 0.830932 0.856838 0.133 Uiso 1 1 calc R U . . . H34C H 0.856278 0.798777 0.824977 0.133 Uiso 1 1 calc R U . . . C36 C 0.8390(4) 0.8552(5) 0.9358(3) 0.084(3) Uani 1 1 d D U . . . H36A H 0.810016 0.874213 0.951573 0.127 Uiso 1 1 calc R U . . . H36B H 0.870202 0.877093 0.934279 0.127 Uiso 1 1 calc R U . . . H36C H 0.846684 0.824645 0.956112 0.127 Uiso 1 1 calc R U . . . C8 C 0.3115(2) 0.6187(2) 0.5306(2) 0.0266(12) Uani 1 1 d D . . . . H8 H 0.345877 0.600470 0.533735 0.032 Uiso 1 1 calc R U . . . C3 C 0.4146(4) 0.4035(3) 0.7416(4) 0.077(3) Uani 1 1 d D U . . . H3A H 0.435016 0.372043 0.736962 0.115 Uiso 1 1 calc R U . . . H3B H 0.419725 0.425980 0.712040 0.115 Uiso 1 1 calc R U . . . H3C H 0.377255 0.394884 0.744685 0.115 Uiso 1 1 calc R U . . . C1 C 0.4259(6) 0.3990(4) 0.8366(4) 0.113(4) Uani 1 1 d D U . . . H1A H 0.388394 0.395155 0.844228 0.169 Uiso 1 1 calc R U . . . H1B H 0.443311 0.416256 0.865164 0.169 Uiso 1 1 calc R U . . . H1C H 0.441583 0.365116 0.831534 0.169 Uiso 1 1 calc R U . . . C30 C 0.6030(5) 1.1208(4) 0.6674(4) 0.085(3) Uani 1 1 d D U . . . H30A H 0.585126 1.100947 0.640796 0.128 Uiso 1 1 calc R U . . . H30B H 0.640920 1.120183 0.661320 0.128 Uiso 1 1 calc R U . . . H30C H 0.590414 1.156253 0.666625 0.128 Uiso 1 1 calc R U . . . C28 C 0.5916(5) 1.0981(3) 0.7177(4) 0.094(3) Uani 1 1 d D U . . . C29 C 0.5685(7) 1.1259(5) 0.7591(5) 0.130(4) Uani 1 1 d D U . . . H29A H 0.593962 1.128697 0.787072 0.194 Uiso 1 1 calc R U . . . H29B H 0.537211 1.107783 0.771178 0.194 Uiso 1 1 calc R U . . . H29C H 0.558677 1.160277 0.747532 0.194 Uiso 1 1 calc R U . . . C32 C 0.8397(5) 0.7453(6) 0.7298(4) 0.113(4) Uani 1 1 d D U . . . H32A H 0.873227 0.733987 0.715325 0.170 Uiso 1 1 calc R U . . . H32B H 0.824404 0.717625 0.750136 0.170 Uiso 1 1 calc R U . . . H32C H 0.845548 0.775332 0.751506 0.170 Uiso 1 1 calc R U . . . 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 Ag6 0.0227(2) 0.0253(2) 0.0241(2) -0.00251(16) -0.00037(16) 0.00347(16) Ag2 0.0250(2) 0.0255(2) 0.0291(2) -0.00170(17) 0.00003(17) 0.00271(17) Ag13 0.0370(2) 0.0298(2) 0.0185(2) -0.00044(17) -0.00077(17) -0.01266(19) Ag12 0.0264(2) 0.0293(2) 0.0287(2) -0.00587(18) -0.00377(18) -0.00032(18) Nb4 0.0129(3) 0.0105(3) 0.0128(3) 0.000 -0.0001(2) 0.000 Nb1 0.0134(3) 0.0106(3) 0.0121(3) 0.000 -0.0005(2) 0.000 Nb5 0.0117(2) 0.0133(2) 0.0106(2) -0.00043(16) 0.00075(16) -0.00002(16) Nb6 0.0104(2) 0.0139(2) 0.0116(2) -0.00028(16) -0.00164(16) 0.00023(16) Ag21 0.0282(2) 0.0373(3) 0.0260(2) 0.00705(19) -0.00751(18) -0.00195(19) Ag15 0.0286(2) 0.0404(3) 0.0215(2) -0.00102(18) 0.00001(17) 0.01119(19) Ag5 0.0370(3) 0.0321(2) 0.0256(2) 0.00677(18) -0.00676(19) -0.0101(2) Ag1 0.0226(2) 0.0346(2) 0.0412(3) 0.0111(2) -0.00449(19) -0.00175(18) Ag19 0.0321(2) 0.0324(2) 0.0331(2) 0.00739(19) 0.00184(19) -0.01084(19) Ag8 0.0397(3) 0.0315(2) 0.0282(2) -0.00289(19) -0.0005(2) -0.0068(2) Ag7 0.0266(2) 0.0329(2) 0.0404(3) 0.0065(2) -0.0109(2) -0.00446(19) Ag9 0.0280(2) 0.0378(3) 0.0345(3) 0.0151(2) 0.00299(19) 0.0031(2) Ag14 0.0317(3) 0.0527(3) 0.0296(2) -0.0042(2) -0.0004(2) 0.0215(2) Ag17 0.0345(3) 0.0394(3) 0.0380(3) -0.0137(2) -0.0062(2) 0.0079(2) Ag18 0.0436(3) 0.0401(3) 0.0320(3) 0.0132(2) -0.0068(2) -0.0160(2) Ag3 0.0252(2) 0.0648(4) 0.0301(3) -0.0009(2) -0.00267(19) 0.0010(2) Ag20 0.0520(3) 0.0328(3) 0.0368(3) 0.0069(2) 0.0049(2) -0.0053(2) Ag10 0.0338(3) 0.0422(3) 0.0388(3) 0.0046(2) -0.0068(2) -0.0103(2) Ag11 0.0401(3) 0.0476(3) 0.0360(3) 0.0057(2) -0.0015(2) -0.0144(2) Ag4 0.0728(4) 0.0414(3) 0.0388(3) -0.0037(2) -0.0240(3) -0.0033(3) S8 0.0241(7) 0.0211(6) 0.0183(6) -0.0025(5) 0.0020(5) -0.0032(5) S10 0.0216(6) 0.0203(6) 0.0219(6) -0.0010(5) -0.0011(5) -0.0015(5) S14 0.0202(7) 0.0250(7) 0.0251(7) -0.0011(5) -0.0022(5) 0.0061(5) S7 0.0220(7) 0.0280(7) 0.0237(7) 0.0028(6) 0.0059(5) 0.0013(6) S6 0.0212(7) 0.0303(7) 0.0194(6) 0.0037(5) -0.0022(5) 0.0024(6) S3 0.0246(7) 0.0212(7) 0.0291(7) -0.0009(5) 0.0033(6) -0.0041(5) S12 0.0211(7) 0.0284(7) 0.0247(7) -0.0009(6) -0.0018(5) 0.0071(6) S2 0.0243(7) 0.0249(7) 0.0260(7) 0.0065(6) -0.0006(6) 0.0008(6) S4 0.0252(7) 0.0283(7) 0.0262(7) 0.0018(6) 0.0051(6) 0.0047(6) S9 0.0245(7) 0.0290(7) 0.0229(7) -0.0050(6) -0.0046(5) 0.0042(6) S16 0.0244(7) 0.0361(8) 0.0335(8) 0.0133(6) -0.0097(6) -0.0084(6) S5 0.0246(7) 0.0348(8) 0.0304(8) -0.0082(6) -0.0042(6) 0.0099(6) S11 0.0329(8) 0.0259(7) 0.0283(7) 0.0022(6) -0.0008(6) -0.0083(6) S13 0.0293(8) 0.0376(8) 0.0325(8) 0.0008(7) 0.0069(6) 0.0023(6) S15 0.0333(8) 0.0346(8) 0.0358(8) 0.0059(7) -0.0087(7) -0.0051(7) S1 0.0359(9) 0.0349(9) 0.0444(9) 0.0033(7) -0.0004(7) -0.0125(7) O19 0.0141(17) 0.0135(17) 0.0153(17) -0.0040(13) 0.0002(13) 0.0019(13) O17 0.0148(16) 0.0120(16) 0.0162(17) 0.0005(13) -0.0006(13) -0.0002(13) O16 0.0163(17) 0.0175(18) 0.0142(17) -0.0017(14) -0.0010(14) 0.0006(14) O8 0.010(2) 0.015(2) 0.012(2) 0.000 0.0009(18) 0.000 O13 0.0123(16) 0.0172(17) 0.0141(17) 0.0001(13) 0.0009(13) -0.0008(13) O12 0.0164(17) 0.0159(17) 0.0160(17) 0.0003(14) 0.0010(14) 0.0030(14) O14 0.0167(17) 0.0152(17) 0.0143(17) 0.0037(13) 0.0010(13) -0.0007(14) O18 0.0197(18) 0.0230(19) 0.0150(17) -0.0013(14) 0.0043(14) -0.0015(15) O1 0.019(3) 0.012(2) 0.023(3) 0.000 -0.004(2) 0.000 O15 0.022(3) 0.013(2) 0.023(3) 0.000 0.000(2) 0.000 O11 0.0180(18) 0.0228(19) 0.0167(18) -0.0019(14) -0.0045(14) -0.0009(15) C11 0.034(3) 0.034(3) 0.023(3) -0.013(2) 0.004(2) -0.008(3) C38 0.023(3) 0.031(3) 0.040(3) -0.008(3) -0.006(3) 0.012(2) C14 0.029(3) 0.028(3) 0.025(3) -0.002(2) -0.001(2) 0.009(2) C5 0.028(3) 0.020(3) 0.028(3) -0.004(2) -0.007(2) 0.003(2) C26 0.030(3) 0.026(3) 0.032(3) -0.005(2) 0.010(3) -0.010(2) C35 0.032(3) 0.034(3) 0.047(4) 0.012(3) -0.015(3) -0.014(3) C41 0.028(3) 0.030(3) 0.039(3) -0.011(3) -0.005(3) 0.012(3) C19 0.026(3) 0.030(3) 0.030(3) 0.006(2) 0.002(2) 0.001(2) C7 0.039(4) 0.033(3) 0.044(4) -0.011(3) -0.005(3) 0.000(3) C39 0.028(3) 0.054(4) 0.042(4) -0.013(3) -0.007(3) 0.016(3) C9 0.055(4) 0.035(4) 0.025(3) -0.007(3) -0.001(3) -0.001(3) C4 0.042(4) 0.047(4) 0.044(4) -0.003(3) -0.007(3) -0.021(3) C42 0.030(4) 0.042(4) 0.066(5) -0.014(4) 0.006(3) 0.007(3) C16 0.041(4) 0.049(4) 0.023(3) 0.016(3) -0.004(3) -0.003(3) C27 0.030(3) 0.057(5) 0.042(4) -0.003(3) 0.006(3) -0.015(3) C37 0.042(4) 0.084(6) 0.040(4) -0.024(4) -0.011(3) 0.037(4) C40 0.056(5) 0.052(5) 0.048(4) 0.008(4) -0.012(4) 0.028(4) C23 0.046(4) 0.046(4) 0.032(3) 0.016(3) -0.006(3) 0.006(3) C15 0.028(3) 0.054(4) 0.057(5) 0.017(4) 0.013(3) 0.016(3) C6 0.052(5) 0.053(5) 0.084(6) -0.046(5) -0.026(4) 0.021(4) C13 0.043(4) 0.046(4) 0.065(5) -0.029(4) -0.001(4) 0.015(3) C24 0.067(5) 0.043(4) 0.054(5) 0.027(4) -0.016(4) -0.009(4) C25 0.044(4) 0.033(4) 0.060(5) 0.013(3) 0.015(4) -0.006(3) C22 0.080(6) 0.048(5) 0.067(6) 0.023(4) -0.044(5) -0.008(4) C20 0.056(5) 0.057(5) 0.051(5) 0.009(4) -0.019(4) -0.007(4) C10 0.090(7) 0.071(6) 0.039(4) -0.017(4) 0.008(4) -0.053(5) C2 0.091(6) 0.028(4) 0.071(5) -0.003(4) -0.031(5) 0.011(4) C18 0.050(5) 0.075(6) 0.061(5) 0.034(4) -0.016(4) 0.008(4) C12 0.147(9) 0.060(5) 0.027(4) 0.004(4) -0.022(5) -0.035(6) C21 0.038(4) 0.102(7) 0.069(6) 0.061(6) 0.010(4) 0.002(4) C31 0.037(4) 0.122(7) 0.086(6) 0.032(5) 0.009(4) 0.004(4) C33 0.052(5) 0.137(9) 0.069(6) 0.002(6) 0.017(5) -0.012(6) C17 0.122(8) 0.088(7) 0.025(4) 0.013(4) -0.019(5) 0.004(6) C34 0.044(5) 0.106(8) 0.117(8) -0.025(7) 0.035(5) -0.021(5) C36 0.070(6) 0.113(7) 0.071(6) -0.035(5) -0.006(5) -0.046(6) C8 0.028(3) 0.027(3) 0.025(3) -0.007(2) -0.005(2) 0.009(2) C3 0.103(7) 0.042(5) 0.085(7) -0.029(4) -0.038(6) 0.021(5) C1 0.186(11) 0.055(6) 0.098(8) 0.029(6) -0.040(8) 0.009(7) C30 0.135(7) 0.048(5) 0.072(5) 0.015(4) 0.001(6) -0.006(5) C28 0.144(6) 0.051(4) 0.086(5) 0.011(4) 0.028(5) 0.009(4) C29 0.181(8) 0.096(6) 0.112(7) 0.015(6) 0.019(7) 0.041(6) C32 0.084(7) 0.157(10) 0.100(8) 0.004(8) 0.007(6) 0.066(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 Ag7 Ag6 Ag2 156.71(2) 3_656 . ? Ag7 Ag6 Ag20 111.53(2) 3_656 . ? Ag20 Ag6 Ag2 90.97(2) . . ? S14 Ag6 Ag2 48.70(4) . . ? S14 Ag6 Ag7 111.89(4) . 3_656 ? S14 Ag6 Ag20 134.41(4) . . ? S14 Ag6 S12 149.31(5) . . ? S12 Ag6 Ag2 140.74(4) . . ? S12 Ag6 Ag7 62.50(4) . 3_656 ? S12 Ag6 Ag20 52.38(4) . . ? O19 Ag6 Ag2 84.95(8) . . ? O19 Ag6 Ag7 88.94(8) . 3_656 ? O19 Ag6 Ag20 90.05(8) . . ? O19 Ag6 S14 103.95(9) . . ? O19 Ag6 S12 106.01(9) . . ? Ag3 Ag2 Ag6 90.73(2) . . ? Ag4 Ag2 Ag6 167.00(2) . . ? Ag4 Ag2 Ag3 98.00(2) . . ? S14 Ag2 Ag6 49.48(4) . . ? S14 Ag2 Ag3 139.28(4) . . ? S14 Ag2 Ag4 122.71(4) . . ? S14 Ag2 S15 159.02(5) . . ? S14 Ag2 O13 108.54(9) . 3_656 ? S15 Ag2 Ag6 139.34(4) . . ? S15 Ag2 Ag3 50.90(4) . . ? S15 Ag2 Ag4 52.24(4) . . ? S15 Ag2 O13 92.09(9) . 3_656 ? O13 Ag2 Ag6 85.57(8) 3_656 . ? O13 Ag2 Ag3 70.58(8) 3_656 . ? O13 Ag2 Ag4 88.26(8) 3_656 . ? Ag21 Ag13 Ag7 98.392(18) 3_656 3_656 ? S8 Ag13 Ag21 127.79(4) . 3_656 ? S8 Ag13 Ag7 122.83(4) . 3_656 ? S8 Ag13 S10 135.24(5) . . ? S10 Ag13 Ag21 53.87(3) . 3_656 ? S10 Ag13 Ag7 48.62(3) . 3_656 ? O19 Ag13 Ag21 110.82(8) . 3_656 ? O19 Ag13 Ag7 80.83(8) . 3_656 ? O19 Ag13 S8 106.51(9) . . ? O19 Ag13 S10 113.16(9) . . ? Ag15 Ag12 Ag21 96.470(18) . 3_656 ? Ag15 Ag12 Ag1 165.92(2) . 3_656 ? Ag1 Ag12 Ag21 96.027(18) 3_656 3_656 ? S6 Ag12 Ag21 135.95(4) . 3_656 ? S6 Ag12 Ag15 51.93(3) . . ? S6 Ag12 Ag1 120.44(4) . 3_656 ? S6 Ag12 O11 81.69(9) . . ? S9 Ag12 Ag21 48.85(4) . 3_656 ? S9 Ag12 Ag15 132.34(4) . . ? S9 Ag12 Ag1 54.71(4) . 3_656 ? S9 Ag12 S6 174.89(5) . . ? S9 Ag12 O11 100.81(9) . . ? O11 Ag12 Ag21 64.71(8) . 3_656 ? O11 Ag12 Ag15 86.72(8) . . ? O11 Ag12 Ag1 104.52(8) . 3_656 ? O12 Nb4 O8 77.13(10) . . ? O12 Nb4 O8 77.13(10) 3_656 . ? O12 Nb4 O12 154.3(2) 3_656 . ? O12 Nb4 O14 87.26(14) . 3_656 ? O12 Nb4 O14 87.13(14) 3_656 3_656 ? O12 Nb4 O14 87.13(14) . . ? O12 Nb4 O14 87.26(14) 3_656 . ? O14 Nb4 O8 77.30(10) 3_656 . ? O14 Nb4 O8 77.29(10) . . ? O14 Nb4 O14 154.59(19) . 3_656 ? O15 Nb4 O8 180.0 . . ? O15 Nb4 O12 102.87(10) . . ? O15 Nb4 O12 102.87(10) . 3_656 ? O15 Nb4 O14 102.70(10) . 3_656 ? O15 Nb4 O14 102.71(10) . . ? Nb6 Nb1 Nb6 90.36(2) 3_656 . ? O19 Nb1 Nb6 81.33(9) . 3_656 ? O19 Nb1 Nb6 81.33(9) 3_656 . ? O19 Nb1 Nb6 81.85(9) . . ? O19 Nb1 Nb6 81.84(9) 3_656 3_656 ? O19 Nb1 O19 156.04(19) . 3_656 ? O19 Nb1 O8 78.02(9) . . ? O19 Nb1 O8 78.02(9) 3_656 . ? O17 Nb1 Nb6 122.93(10) . . ? O17 Nb1 Nb6 122.93(10) 3_656 3_656 ? O17 Nb1 Nb6 32.62(9) . 3_656 ? O17 Nb1 Nb6 32.62(9) 3_656 . ? O17 Nb1 O19 88.62(13) 3_656 3_656 ? O17 Nb1 O19 86.34(13) 3_656 . ? O17 Nb1 O19 86.34(13) . 3_656 ? O17 Nb1 O19 88.62(13) . . ? O17 Nb1 O17 155.54(19) . 3_656 ? O17 Nb1 O8 77.77(9) . . ? O17 Nb1 O8 77.77(9) 3_656 . ? O8 Nb1 Nb6 45.180(12) . . ? O8 Nb1 Nb6 45.179(12) . 3_656 ? O1 Nb1 Nb6 134.821(12) . 3_656 ? O1 Nb1 Nb6 134.820(12) . . ? O1 Nb1 O19 101.98(9) . . ? O1 Nb1 O19 101.98(9) . 3_656 ? O1 Nb1 O17 102.23(9) . . ? O1 Nb1 O17 102.23(9) . 3_656 ? O1 Nb1 O8 180.0 . . ? O19 Nb5 O8 77.03(14) . . ? O16 Nb5 O19 87.66(14) . . ? O16 Nb5 O8 77.71(10) . . ? O16 Nb5 O13 154.27(14) . 3_656 ? O16 Nb5 O14 88.83(14) . . ? O13 Nb5 O19 87.12(13) 3_656 . ? O13 Nb5 O8 76.57(9) 3_656 . ? O14 Nb5 O19 154.53(13) . . ? O14 Nb5 O8 77.58(15) . . ? O14 Nb5 O13 85.17(14) . 3_656 ? O18 Nb5 O19 102.10(15) . . ? O18 Nb5 O16 105.24(15) . . ? O18 Nb5 O8 176.94(12) . . ? O18 Nb5 O13 100.49(15) . 3_656 ? O18 Nb5 O14 103.16(15) . . ? O17 Nb6 Nb1 33.02(10) 3_656 . ? O17 Nb6 O16 86.53(14) 3_656 . ? O17 Nb6 O8 77.83(15) 3_656 . ? O17 Nb6 O13 90.19(14) 3_656 . ? O17 Nb6 O12 155.28(14) 3_656 . ? O16 Nb6 Nb1 81.59(10) . . ? O16 Nb6 O8 77.39(10) . . ? O8 Nb6 Nb1 44.84(11) . . ? O13 Nb6 Nb1 82.27(10) . . ? O13 Nb6 O16 155.09(14) . . ? O13 Nb6 O8 77.78(10) . . ? O13 Nb6 O12 87.56(14) . . ? O12 Nb6 Nb1 122.46(10) . . ? O12 Nb6 O16 85.25(14) . . ? O12 Nb6 O8 77.64(15) . . ? O11 Nb6 Nb1 134.86(12) . . ? O11 Nb6 O17 101.97(15) . 3_656 ? O11 Nb6 O16 104.99(15) . . ? O11 Nb6 O8 177.61(12) . . ? O11 Nb6 O13 99.85(15) . . ? O11 Nb6 O12 102.67(15) . . ? Ag13 Ag21 Ag12 84.664(17) 3_656 3_656 ? S10 Ag21 Ag13 50.10(3) 3_656 3_656 ? S10 Ag21 Ag12 124.21(3) 3_656 3_656 ? S14 Ag21 Ag13 125.67(3) . 3_656 ? S14 Ag21 Ag12 131.02(4) . 3_656 ? S14 Ag21 S10 103.76(5) . 3_656 ? S9 Ag21 Ag13 115.19(4) 3_656 3_656 ? S9 Ag21 Ag12 45.90(4) 3_656 3_656 ? S9 Ag21 S10 120.11(5) 3_656 3_656 ? S9 Ag21 S14 118.83(5) 3_656 . ? S9 Ag21 O17 140.88(8) 3_656 . ? O17 Ag21 Ag13 57.73(8) . 3_656 ? O17 Ag21 Ag12 95.98(8) . 3_656 ? O17 Ag21 S10 86.05(8) . 3_656 ? O17 Ag21 S14 76.52(8) . . ? Ag12 Ag15 Ag5 87.511(17) . . ? Ag12 Ag15 Ag19 166.12(2) . . ? Ag19 Ag15 Ag5 106.315(19) . . ? S8 Ag15 Ag12 118.08(4) . . ? S8 Ag15 Ag5 143.11(4) . . ? S8 Ag15 Ag19 49.31(3) . . ? S8 Ag15 S6 166.00(5) . . ? S8 Ag15 O16 91.08(8) . . ? S6 Ag15 Ag12 50.72(4) . . ? S6 Ag15 Ag5 50.44(3) . . ? S6 Ag15 Ag19 140.38(4) . . ? S6 Ag15 O16 97.16(8) . . ? O16 Ag15 Ag12 91.21(8) . . ? O16 Ag15 Ag5 60.36(8) . . ? O16 Ag15 Ag19 94.58(8) . . ? Ag9 Ag5 Ag15 93.281(19) . . ? Ag17 Ag5 Ag15 96.558(18) . . ? Ag17 Ag5 Ag9 169.91(2) . . ? S6 Ag5 Ag15 48.50(3) . . ? S6 Ag5 Ag9 132.49(4) . . ? S6 Ag5 Ag17 55.01(3) . . ? S2 Ag5 Ag15 139.36(4) . . ? S2 Ag5 Ag9 53.29(3) . . ? S2 Ag5 Ag17 116.82(4) . . ? S2 Ag5 S6 136.39(5) . . ? O12 Ag5 Ag15 105.01(8) . . ? O12 Ag5 Ag9 97.96(8) . . ? O12 Ag5 Ag17 81.67(8) . . ? O12 Ag5 S6 116.54(9) . . ? O12 Ag5 S2 102.32(9) . . ? S7 Ag1 Ag12 154.99(4) 2_665 3_656 ? S7 Ag1 S9 117.84(5) 2_665 3_656 ? S9 Ag1 Ag12 49.29(4) 3_656 3_656 ? S16 Ag1 Ag12 74.67(4) . 3_656 ? S16 Ag1 S7 126.81(5) . 2_665 ? S16 Ag1 S9 113.25(5) . 3_656 ? Ag8 Ag19 Ag15 122.10(2) . . ? Ag8 Ag19 Ag20 99.83(2) . . ? Ag20 Ag19 Ag15 107.39(2) . . ? S8 Ag19 Ag15 48.73(3) . . ? S8 Ag19 Ag8 153.40(4) . . ? S8 Ag19 Ag20 66.83(4) . . ? S8 Ag19 S7 153.20(5) . . ? S8 Ag19 S4 107.94(5) . . ? S7 Ag19 Ag15 145.30(4) . . ? S7 Ag19 Ag8 50.96(4) . . ? S7 Ag19 Ag20 107.31(4) . . ? S7 Ag19 S4 91.20(5) . . ? S4 Ag19 Ag15 59.21(3) . . ? S4 Ag19 Ag8 69.52(4) . . ? S4 Ag19 Ag20 145.83(4) . . ? Ag19 Ag8 Ag9 88.09(2) . . ? Ag19 Ag8 Ag3 83.56(2) . . ? Ag3 Ag8 Ag9 90.80(2) . . ? S7 Ag8 Ag19 53.19(4) . . ? S7 Ag8 Ag9 128.81(4) . . ? S7 Ag8 Ag3 112.94(4) . . ? S3 Ag8 Ag19 121.60(4) . . ? S3 Ag8 Ag9 49.47(4) . . ? S3 Ag8 Ag3 62.95(4) . . ? S3 Ag8 S7 174.46(5) . . ? Ag6 Ag7 Ag13 69.204(18) 3_656 3_656 ? Ag6 Ag7 Ag18 73.756(17) 3_656 . ? Ag6 Ag7 Ag18 123.68(2) 3_656 3_656 ? Ag13 Ag7 Ag18 83.366(17) 3_656 3_656 ? Ag18 Ag7 Ag13 118.220(19) . 3_656 ? Ag18 Ag7 Ag18 78.23(2) . 3_656 ? S10 Ag7 Ag6 117.19(4) 3_656 3_656 ? S10 Ag7 Ag13 49.26(3) 3_656 3_656 ? S10 Ag7 Ag18 47.18(3) 3_656 3_656 ? S10 Ag7 Ag18 122.03(4) 3_656 . ? S10 Ag7 S12 104.23(5) 3_656 3_656 ? S12 Ag7 Ag6 50.26(3) 3_656 3_656 ? S12 Ag7 Ag13 65.32(3) 3_656 3_656 ? S12 Ag7 Ag18 119.63(4) 3_656 . ? S12 Ag7 Ag18 148.37(3) 3_656 3_656 ? S11 Ag7 Ag6 87.30(4) . 3_656 ? S11 Ag7 Ag13 156.44(4) . 3_656 ? S11 Ag7 Ag18 49.67(4) . . ? S11 Ag7 Ag18 109.64(4) . 3_656 ? S11 Ag7 S10 152.41(5) . 3_656 ? S11 Ag7 S12 101.33(5) . 3_656 ? Ag5 Ag9 Ag8 128.98(2) . . ? Ag10 Ag9 Ag5 94.93(2) . . ? Ag10 Ag9 Ag8 135.71(2) . . ? S3 Ag9 Ag5 155.72(4) . . ? S3 Ag9 Ag8 47.26(4) . . ? S3 Ag9 Ag10 95.61(4) . . ? S3 Ag9 S2 146.72(5) . . ? S3 Ag9 S4 115.16(5) . . ? S2 Ag9 Ag5 51.51(4) . . ? S2 Ag9 Ag8 151.05(4) . . ? S2 Ag9 Ag10 52.12(4) . . ? S2 Ag9 S4 93.21(5) . . ? S4 Ag9 Ag5 65.51(3) . . ? S4 Ag9 Ag8 68.14(3) . . ? S4 Ag9 Ag10 142.98(4) . . ? O14 Ag9 Ag5 70.72(8) . . ? O14 Ag9 Ag8 107.81(8) . . ? O14 Ag9 Ag10 90.25(8) . . ? O14 Ag9 S3 87.41(9) . . ? O14 Ag9 S2 99.23(9) . . ? O14 Ag9 S4 110.22(9) . . ? S5 Ag14 S3 126.97(5) . 3_656 ? Ag4 Ag17 Ag5 126.66(2) 3_656 . ? S6 Ag17 Ag5 52.35(3) . . ? S6 Ag17 Ag4 120.46(4) . 3_656 ? S16 Ag17 Ag5 148.92(4) 3_656 . ? S16 Ag17 Ag4 51.66(4) 3_656 3_656 ? S16 Ag17 S6 99.38(5) 3_656 . ? S5 Ag17 Ag5 78.19(4) . . ? S5 Ag17 Ag4 94.57(5) . 3_656 ? S5 Ag17 S6 129.69(5) . . ? S5 Ag17 S16 130.90(5) . 3_656 ? Ag7 Ag18 Ag7 101.69(2) . 3_656 ? S10 Ag18 Ag7 143.38(4) . . ? S10 Ag18 Ag7 48.62(3) . 3_656 ? S10 Ag18 O1 82.97(4) . . ? S11 Ag18 Ag7 129.43(4) . 3_656 ? S11 Ag18 Ag7 51.03(4) . . ? S11 Ag18 S10 161.61(5) . . ? S11 Ag18 O1 111.73(6) . . ? O1 Ag18 Ag7 60.93(4) . . ? O1 Ag18 Ag7 57.60(4) . 3_656 ? Ag2 Ag3 Ag20 85.12(2) . . ? Ag8 Ag3 Ag2 163.42(2) . . ? Ag8 Ag3 Ag20 92.68(2) . . ? S3 Ag3 Ag2 124.26(3) . . ? S3 Ag3 Ag8 47.71(3) . . ? S3 Ag3 Ag20 131.66(3) . . ? S13 Ag3 Ag2 112.02(4) . . ? S13 Ag3 Ag8 77.45(4) . . ? S13 Ag3 Ag20 47.09(4) . . ? S13 Ag3 S3 123.69(5) . . ? S15 Ag3 Ag2 49.76(4) . . ? S15 Ag3 Ag8 137.88(5) . . ? S15 Ag3 Ag20 128.41(4) . . ? S15 Ag3 S3 97.74(5) . . ? S15 Ag3 S13 121.46(6) . . ? O18 Ag3 Ag2 90.78(9) . . ? O18 Ag3 Ag8 74.83(9) . . ? O18 Ag3 Ag20 53.88(9) . . ? O18 Ag3 S3 85.31(9) . . ? O18 Ag3 S13 92.62(9) . . ? O18 Ag3 S15 133.81(9) . . ? Ag6 Ag20 Ag19 130.61(2) . . ? Ag6 Ag20 Ag3 90.11(2) . . ? Ag19 Ag20 Ag3 77.49(2) . . ? S12 Ag20 Ag6 52.73(4) . . ? S12 Ag20 Ag19 125.97(4) . . ? S12 Ag20 Ag3 142.78(4) . . ? S12 Ag20 S13 148.32(5) . . ? S13 Ag20 Ag6 125.69(4) . . ? S13 Ag20 Ag19 80.86(4) . . ? S13 Ag20 Ag3 49.79(4) . . ? Ag9 Ag10 Ag11 125.61(2) . . ? Ag9 Ag10 Ag11 100.114(19) . 3_656 ? Ag11 Ag10 Ag11 101.26(2) . 3_656 ? S2 Ag10 Ag9 56.85(4) . . ? S2 Ag10 Ag11 143.76(4) . . ? S2 Ag10 Ag11 48.94(4) . 3_656 ? S2 Ag10 O15 82.54(4) . . ? S1 Ag10 Ag9 126.88(5) . . ? S1 Ag10 Ag11 51.34(4) . . ? S1 Ag10 Ag11 132.91(5) . 3_656 ? S1 Ag10 S2 162.62(6) . . ? S1 Ag10 O15 113.62(6) . . ? O15 Ag10 Ag9 88.19(8) . . ? O15 Ag10 Ag11 59.20(4) . 3_656 ? O15 Ag10 Ag11 62.33(4) . . ? Ag10 Ag11 Ag10 78.73(2) . 3_656 ? S2 Ag11 Ag10 121.88(4) 3_656 . ? S2 Ag11 Ag10 47.89(4) 3_656 3_656 ? S2 Ag11 S5 102.37(5) 3_656 3_656 ? S5 Ag11 Ag10 102.93(4) 3_656 . ? S5 Ag11 Ag10 136.39(4) 3_656 3_656 ? S1 Ag11 Ag10 115.82(5) . 3_656 ? S1 Ag11 Ag10 49.99(4) . . ? S1 Ag11 S2 161.97(6) . 3_656 ? S1 Ag11 S5 95.47(6) . 3_656 ? Ag17 Ag4 Ag2 126.23(3) 3_656 . ? S16 Ag4 Ag2 148.45(4) . . ? S16 Ag4 Ag17 56.80(4) . 3_656 ? S16 Ag4 S15 155.42(6) . . ? S15 Ag4 Ag2 52.40(4) . . ? S15 Ag4 Ag17 129.84(5) . 3_656 ? Ag15 S8 Ag13 87.90(5) . . ? Ag15 S8 Ag19 81.96(5) . . ? Ag19 S8 Ag13 134.83(6) . . ? C11 S8 Ag13 112.71(18) . . ? C11 S8 Ag15 114.1(2) . . ? C11 S8 Ag19 111.61(18) . . ? Ag13 S10 Ag21 76.03(4) . 3_656 ? Ag7 S10 Ag13 82.12(4) 3_656 . ? Ag7 S10 Ag21 144.76(6) 3_656 3_656 ? Ag18 S10 Ag13 124.61(6) . . ? Ag18 S10 Ag21 85.86(4) . 3_656 ? Ag18 S10 Ag7 84.21(5) . 3_656 ? C5 S10 Ag13 122.82(19) . . ? C5 S10 Ag21 107.30(17) . 3_656 ? C5 S10 Ag7 107.74(17) . 3_656 ? C5 S10 Ag18 112.49(19) . . ? Ag6 S14 Ag21 131.83(6) . . ? Ag2 S14 Ag6 81.83(5) . . ? Ag2 S14 Ag21 100.00(5) . . ? C38 S14 Ag6 111.62(18) . . ? C38 S14 Ag2 107.0(2) . . ? C38 S14 Ag21 113.56(19) . . ? Ag19 S7 Ag1 128.19(6) . 2_664 ? Ag8 S7 Ag1 117.04(6) . 2_664 ? Ag8 S7 Ag19 75.84(4) . . ? C19 S7 Ag1 113.22(19) . 2_664 ? C19 S7 Ag19 107.38(18) . . ? C19 S7 Ag8 109.2(2) . . ? Ag12 S6 Ag15 77.35(5) . . ? Ag12 S6 Ag5 123.17(6) . . ? Ag12 S6 Ag17 87.67(5) . . ? Ag15 S6 Ag5 81.06(4) . . ? Ag15 S6 Ag17 135.48(6) . . ? Ag5 S6 Ag17 72.65(4) . . ? C16 S6 Ag12 118.5(2) . . ? C16 S6 Ag15 108.5(2) . . ? C16 S6 Ag5 118.1(2) . . ? C16 S6 Ag17 115.5(2) . . ? Ag8 S3 Ag9 83.28(5) . . ? Ag8 S3 Ag14 143.08(6) . 3_656 ? Ag8 S3 Ag3 69.34(4) . . ? Ag9 S3 Ag14 90.57(5) . 3_656 ? Ag9 S3 Ag3 112.56(5) . . ? Ag14 S3 Ag3 79.81(4) 3_656 . ? C26 S3 Ag8 109.05(19) . . ? C26 S3 Ag9 115.62(18) . . ? C26 S3 Ag14 106.42(19) . 3_656 ? C26 S3 Ag3 131.24(18) . . ? Ag6 S12 Ag7 67.24(4) . 3_656 ? Ag20 S12 Ag6 74.89(4) . . ? Ag20 S12 Ag7 136.17(6) . 3_656 ? C14 S12 Ag6 103.93(18) . . ? C14 S12 Ag7 97.94(18) . 3_656 ? C14 S12 Ag20 112.21(18) . . ? Ag5 S2 Ag9 75.19(4) . . ? Ag10 S2 Ag5 127.56(6) . . ? Ag10 S2 Ag9 71.04(4) . . ? Ag10 S2 Ag11 83.17(5) . 3_656 ? Ag11 S2 Ag5 98.24(5) 3_656 . ? Ag11 S2 Ag9 139.19(6) 3_656 . ? C23 S2 Ag5 112.4(2) . . ? C23 S2 Ag9 103.2(2) . . ? C23 S2 Ag10 113.6(2) . . ? C23 S2 Ag11 116.1(2) . 3_656 ? Ag9 S4 Ag19 104.64(5) . . ? Ag12 S9 Ag21 85.25(5) . 3_656 ? Ag12 S9 Ag1 76.00(5) . 3_656 ? Ag21 S9 Ag1 138.00(6) 3_656 3_656 ? C8 S9 Ag12 108.9(2) . . ? C8 S9 Ag21 113.29(19) . 3_656 ? C8 S9 Ag1 108.30(19) . 3_656 ? Ag1 S16 Ag17 130.37(6) . 3_656 ? Ag4 S16 Ag1 106.57(6) . . ? Ag4 S16 Ag17 71.53(4) . 3_656 ? C35 S16 Ag1 111.1(2) . . ? C35 S16 Ag17 116.2(2) . 3_656 ? C35 S16 Ag4 109.0(2) . . ? Ag14 S5 Ag11 100.77(5) . 3_656 ? Ag17 S5 Ag14 105.48(6) . . ? Ag17 S5 Ag11 127.40(6) . 3_656 ? C41 S5 Ag14 114.7(2) . . ? C41 S5 Ag17 106.2(2) . . ? C41 S5 Ag11 102.8(2) . 3_656 ? Ag18 S11 Ag7 79.30(5) . . ? C2 S11 Ag7 106.2(3) . . ? C2 S11 Ag18 107.4(3) . . ? Ag20 S13 Ag3 83.12(5) . . ? Ag2 S15 Ag3 79.34(5) . . ? Ag4 S15 Ag2 75.35(5) . . ? Ag4 S15 Ag3 140.11(8) . . ? C31 S15 Ag2 106.6(4) . . ? C31 S15 Ag3 106.6(3) . . ? C31 S15 Ag4 109.9(3) . . ? Ag10 S1 Ag11 78.67(5) . . ? C28 S1 Ag10 102.2(5) . . ? C28 S1 Ag11 117.4(3) . . ? Ag6 O19 Ag13 93.79(11) . . ? Nb1 O19 Ag6 114.41(15) . . ? Nb1 O19 Ag13 102.84(13) . . ? Nb5 O19 Ag6 120.89(15) . . ? Nb5 O19 Ag13 106.05(14) . . ? Nb5 O19 Nb1 114.23(15) . . ? Nb1 O17 Ag21 138.18(16) . . ? Nb6 O17 Nb1 114.36(16) 3_656 . ? Nb6 O17 Ag21 107.40(14) 3_656 . ? Nb5 O16 Nb6 114.98(16) . . ? Nb5 O16 Ag15 123.13(16) . . ? Nb6 O16 Ag15 121.88(15) . . ? Nb1 O8 Nb4 180.0 . . ? Nb1 O8 Nb5 90.71(11) . 3_656 ? Nb1 O8 Nb5 90.71(11) . . ? Nb1 O8 Nb6 89.98(11) . 3_656 ? Nb1 O8 Nb6 89.98(11) . . ? Nb5 O8 Nb4 89.29(11) . . ? Nb5 O8 Nb4 89.29(11) 3_656 . ? Nb5 O8 Nb5 178.6(2) . 3_656 ? Nb6 O8 Nb4 90.02(11) 3_656 . ? Nb6 O8 Nb4 90.02(11) . . ? Nb6 O8 Nb5 89.921(18) . . ? Nb6 O8 Nb5 90.080(18) 3_656 . ? Nb6 O8 Nb5 89.923(19) 3_656 3_656 ? Nb6 O8 Nb5 90.077(19) . 3_656 ? Nb6 O8 Nb6 180.0(2) 3_656 . ? Nb5 O13 Ag2 123.41(15) 3_656 3_656 ? Nb6 O13 Ag2 107.07(14) . 3_656 ? Nb6 O13 Nb5 115.57(16) . 3_656 ? Nb4 O12 Nb6 115.17(16) . . ? Nb4 O12 Ag5 115.72(15) . . ? Nb6 O12 Ag5 103.11(14) . . ? Nb4 O14 Ag9 122.89(15) . . ? Nb5 O14 Nb4 115.79(16) . . ? Nb5 O14 Ag9 117.12(15) . . ? Nb5 O18 Ag3 116.89(17) . . ? Nb1 O1 Ag18 128.32(8) . 3_656 ? Nb1 O1 Ag18 128.32(8) . . ? Ag18 O1 Ag18 103.36(17) . 3_656 ? Nb4 O15 Ag10 128.45(9) . 3_656 ? Nb4 O15 Ag10 128.45(9) . . ? Ag10 O15 Ag10 103.10(17) . 3_656 ? Nb6 O11 Ag12 129.54(18) . . ? S8 C11 H11 107.0 . . ? C10 C11 S8 110.9(4) . . ? C10 C11 H11 107.0 . . ? C10 C11 C12 113.1(7) . . ? C12 C11 S8 111.5(4) . . ? C12 C11 H11 107.0 . . ? S14 C38 H38 107.6 . . ? C39 C38 S14 110.4(4) . . ? C39 C38 H38 107.6 . . ? C37 C38 S14 111.9(4) . . ? C37 C38 H38 107.6 . . ? C37 C38 C39 111.6(5) . . ? S12 C14 H14 107.9 . . ? C15 C14 S12 112.3(4) . . ? C15 C14 H14 107.9 . . ? C15 C14 C13 112.3(6) . . ? C13 C14 S12 108.4(4) . . ? C13 C14 H14 107.9 . . ? S10 C5 H5 108.0 . . ? C4 C5 S10 109.3(4) . . ? C4 C5 H5 108.0 . . ? C6 C5 S10 111.1(4) . . ? C6 C5 H5 108.0 . . ? C6 C5 C4 112.4(6) . . ? S3 C26 H26 107.6 . . ? C27 C26 S3 110.0(4) . . ? C27 C26 H26 107.6 . . ? C25 C26 S3 111.6(4) . . ? C25 C26 H26 107.6 . . ? C25 C26 C27 112.2(5) . . ? S16 C35 H35 108.3 . . ? C34 C35 S16 112.8(5) . . ? C34 C35 H35 108.3 . . ? C36 C35 S16 109.0(5) . . ? C36 C35 H35 108.3 . . ? C36 C35 C34 110.0(8) . . ? S5 C41 H41 107.3 . . ? C42 C41 S5 112.6(4) . . ? C42 C41 H41 107.3 . . ? C42 C41 C40 112.0(6) . . ? C40 C41 S5 110.1(4) . . ? C40 C41 H41 107.3 . . ? S7 C19 H19 107.5 . . ? C20 C19 S7 111.0(4) . . ? C20 C19 H19 107.5 . . ? C21 C19 S7 110.6(4) . . ? C21 C19 H19 107.5 . . ? C21 C19 C20 112.4(6) . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C8 C7 H7A 109.5 . . ? C8 C7 H7B 109.5 . . ? C8 C7 H7C 109.5 . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? C5 C4 H4A 109.5 . . ? C5 C4 H4B 109.5 . . ? C5 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? S6 C16 H16 109.0 . . ? C18 C16 S6 110.3(5) . . ? C18 C16 H16 109.0 . . ? C18 C16 C17 109.6(7) . . ? C17 C16 S6 110.0(5) . . ? C17 C16 H16 109.0 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C38 C37 H37A 109.5 . . ? C38 C37 H37B 109.5 . . ? C38 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C41 C40 H40A 109.5 . . ? C41 C40 H40B 109.5 . . ? C41 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? S2 C23 H23 106.6 . . ? C24 C23 S2 111.3(5) . . ? C24 C23 H23 106.6 . . ? C22 C23 S2 110.5(5) . . ? C22 C23 H23 106.6 . . ? C22 C23 C24 114.9(6) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? C14 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 H25A 109.5 . . ? C26 C25 H25B 109.5 . . ? C26 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C22 H22A 109.5 . . ? C23 C22 H22B 109.5 . . ? C23 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C11 C10 H10A 109.5 . . ? C11 C10 H10B 109.5 . . ? C11 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? S11 C2 H2 107.2 . . ? C3 C2 S11 112.0(5) . . ? C3 C2 H2 107.2 . . ? C3 C2 C1 113.6(8) . . ? C1 C2 S11 109.3(7) . . ? C1 C2 H2 107.2 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? S15 C31 H31 101.6 . . ? C33 C31 S15 111.1(6) . . ? C33 C31 H31 101.6 . . ? C32 C31 S15 116.1(7) . . ? C32 C31 H31 101.6 . . ? C32 C31 C33 120.9(9) . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C35 C34 H34A 109.5 . . ? C35 C34 H34B 109.5 . . ? C35 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? S9 C8 H8 108.3 . . ? C7 C8 S9 108.5(4) . . ? C7 C8 C9 111.0(5) . . ? C7 C8 H8 108.3 . . ? C9 C8 S9 112.3(4) . . ? C9 C8 H8 108.3 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? C30 C28 S1 115.1(7) . . ? C29 C28 S1 120.9(8) . . ? C29 C28 C30 123.8(9) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? 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 Ag6 Ag2 3.1580(7) . ? Ag6 Ag7 2.9402(7) 3_656 ? Ag6 Ag20 2.9744(8) . ? Ag6 S14 2.4251(15) . ? Ag6 S12 2.4517(15) . ? Ag6 O19 2.418(3) . ? Ag2 Ag3 3.1283(8) . ? Ag2 Ag4 2.9669(7) . ? Ag2 S14 2.3967(15) . ? Ag2 S15 2.4298(17) . ? Ag2 O13 2.450(3) 3_656 ? Ag13 Ag21 3.1832(8) 3_656 ? Ag13 Ag7 3.2898(8) 3_656 ? Ag13 S8 2.4794(14) . ? Ag13 S10 2.5164(14) . ? Ag13 O19 2.443(3) . ? Ag12 Ag21 3.3073(8) 3_656 ? Ag12 Ag15 3.0367(8) . ? Ag12 Ag1 3.0507(8) 3_656 ? Ag12 S6 2.4091(15) . ? Ag12 S9 2.3834(16) . ? Ag12 O11 2.485(3) . ? Nb4 O8 2.394(5) . ? Nb4 O12 1.988(3) 3_656 ? Nb4 O12 1.988(3) . ? Nb4 O14 1.994(3) . ? Nb4 O14 1.994(3) 3_656 ? Nb4 O15 1.788(5) . ? Nb1 Nb6 3.3340(7) 3_656 ? Nb1 Nb6 3.3341(7) . ? Nb1 O19 2.011(3) . ? Nb1 O19 2.011(3) 3_656 ? Nb1 O17 1.994(3) 3_656 ? Nb1 O17 1.994(3) . ? Nb1 O8 2.351(5) . ? Nb1 O1 1.781(5) . ? Nb5 O19 2.009(3) . ? Nb5 O16 1.966(3) . ? Nb5 O8 2.3936(5) . ? Nb5 O13 2.004(3) 3_656 ? Nb5 O14 1.978(3) . ? Nb5 O18 1.800(3) . ? Nb6 O17 1.973(3) 3_656 ? Nb6 O16 2.021(3) . ? Nb6 O8 2.3649(5) . ? Nb6 O13 1.976(3) . ? Nb6 O12 1.999(3) . ? Nb6 O11 1.794(3) . ? Ag21 S10 2.6492(14) 3_656 ? Ag21 S14 2.5916(15) . ? Ag21 S9 2.4989(14) 3_656 ? Ag21 O17 2.524(3) . ? Ag15 Ag5 3.2317(8) . ? Ag15 Ag19 3.1858(8) . ? Ag15 S8 2.4182(14) . ? Ag15 S6 2.4503(15) . ? Ag15 O16 2.479(3) . ? Ag5 Ag9 3.1000(8) . ? Ag5 Ag17 3.0405(9) . ? Ag5 S6 2.5220(15) . ? Ag5 S2 2.5100(15) . ? Ag5 O12 2.377(3) . ? Ag1 S7 2.4941(14) 2_665 ? Ag1 S9 2.5665(15) 3_656 ? Ag1 S16 2.4741(16) . ? Ag19 Ag8 2.9781(7) . ? Ag19 Ag20 3.0325(8) . ? Ag19 S8 2.4397(14) . ? Ag19 S7 2.4591(14) . ? Ag19 S4 2.8261(15) . ? Ag8 Ag9 3.2219(8) . ? Ag8 Ag3 3.0138(8) . ? Ag8 S7 2.3857(15) . ? Ag8 S3 2.3825(15) . ? Ag7 Ag18 3.0855(8) . ? Ag7 Ag18 3.3041(8) 3_656 ? Ag7 S10 2.4919(15) 3_656 ? Ag7 S12 2.8281(16) 3_656 ? Ag7 S11 2.4413(15) . ? Ag9 Ag10 2.9039(8) . ? Ag9 S3 2.4657(15) . ? Ag9 S2 2.5707(15) . ? Ag9 S4 2.6227(16) . ? Ag9 O14 2.455(3) . ? Ag14 S3 2.5439(15) 3_656 ? Ag14 S5 2.4658(17) . ? Ag17 Ag4 2.9148(9) 3_656 ? Ag17 S6 2.6097(15) . ? Ag17 S16 2.5715(16) 3_656 ? Ag17 S5 2.4161(16) . ? Ag18 S10 2.4358(15) . ? Ag18 S11 2.3937(15) . ? Ag18 O1 2.571(3) . ? Ag3 Ag20 3.3357(8) . ? Ag3 S3 2.8687(16) . ? Ag3 S13 2.5661(17) . ? Ag3 S15 2.4704(16) . ? Ag3 O18 2.372(4) . ? Ag20 S12 2.4402(16) . ? Ag20 S13 2.4609(17) . ? Ag10 Ag11 3.0420(9) . ? Ag10 Ag11 3.2431(9) 3_656 ? Ag10 S2 2.4234(15) . ? Ag10 S1 2.3762(17) . ? Ag10 O15 2.547(3) . ? Ag11 S2 2.4627(15) 3_656 ? Ag11 S5 2.6847(17) 3_656 ? Ag11 S1 2.4226(18) . ? Ag4 S16 2.4105(17) . ? Ag4 S15 2.4245(18) . ? S8 C11 1.833(5) . ? S10 C5 1.842(5) . ? S14 C38 1.836(5) . ? S7 C19 1.830(5) . ? S6 C16 1.832(5) . ? S3 C26 1.829(5) . ? S12 C14 1.846(5) . ? S2 C23 1.831(5) . ? S9 C8 1.832(5) . ? S16 C35 1.826(5) . ? S5 C41 1.827(5) . ? S11 C2 1.820(6) . ? S15 C31 1.832(7) . ? S1 C28 1.794(7) . ? C11 H11 1.0000 . ? C11 C10 1.489(7) . ? C11 C12 1.497(7) . ? C38 H38 1.0000 . ? C38 C39 1.512(7) . ? C38 C37 1.505(7) . ? C14 H14 1.0000 . ? C14 C15 1.503(7) . ? C14 C13 1.511(7) . ? C5 H5 1.0000 . ? C5 C4 1.516(7) . ? C5 C6 1.505(7) . ? C26 H26 1.0000 . ? C26 C27 1.516(7) . ? C26 C25 1.510(7) . ? C35 H35 1.0000 . ? C35 C34 1.492(8) . ? C35 C36 1.486(8) . ? C41 H41 1.0000 . ? C41 C42 1.498(7) . ? C41 C40 1.505(7) . ? C19 H19 1.0000 . ? C19 C20 1.510(7) . ? C19 C21 1.503(7) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C7 C8 1.511(9) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C9 C8 1.516(9) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C16 H16 1.0000 . ? C16 C18 1.502(7) . ? C16 C17 1.505(8) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C23 H23 1.0000 . ? C23 C24 1.490(7) . ? C23 C22 1.485(7) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C2 H2 1.0000 . ? C2 C3 1.497(8) . ? C2 C1 1.503(8) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C31 H31 1.0000 . ? C31 C33 1.476(8) . ? C31 C32 1.453(8) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C8 H8 1.0000 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C30 C28 1.473(8) . ? C28 C29 1.431(9) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ag6 S14 C38 C39 149.2(4) . . . . ? Ag6 S14 C38 C37 24.3(6) . . . . ? Ag6 S12 C14 C15 -93.4(5) . . . . ? Ag6 S12 C14 C13 141.9(5) . . . . ? Ag2 S14 C38 C39 61.4(5) . . . . ? Ag2 S14 C38 C37 -63.5(5) . . . . ? Ag2 S15 C31 C33 133.9(8) . . . . ? Ag2 S15 C31 C32 -82.7(11) . . . . ? Ag13 S8 C11 C10 17.3(6) . . . . ? Ag13 S8 C11 C12 144.3(6) . . . . ? Ag13 S10 C5 C4 -140.3(4) . . . . ? Ag13 S10 C5 C6 95.1(6) . . . . ? Ag12 S6 C16 C18 89.3(5) . . . . ? Ag12 S6 C16 C17 -31.7(7) . . . . ? Ag12 S9 C8 C7 -157.3(4) . . . . ? Ag12 S9 C8 C9 -34.3(5) . . . . ? Nb1 Nb6 O11 Ag12 -72.2(3) . . . . ? Nb6 Nb1 O1 Ag18 164.343(18) . . . 3_656 ? Nb6 Nb1 O1 Ag18 164.340(18) 3_656 . . . ? Nb6 Nb1 O1 Ag18 -15.657(18) 3_656 . . 3_656 ? Nb6 Nb1 O1 Ag18 -15.660(18) . . . . ? Ag21 S10 C5 C4 -56.0(4) 3_656 . . . ? Ag21 S10 C5 C6 179.4(5) 3_656 . . . ? Ag21 S14 C38 C39 -48.0(5) . . . . ? Ag21 S14 C38 C37 -172.8(5) . . . . ? Ag21 S9 C8 C7 109.7(4) 3_656 . . . ? Ag21 S9 C8 C9 -127.2(4) 3_656 . . . ? Ag15 S8 C11 C10 -81.0(6) . . . . ? Ag15 S8 C11 C12 46.0(6) . . . . ? Ag15 S6 C16 C18 174.7(5) . . . . ? Ag15 S6 C16 C17 53.7(6) . . . . ? Ag5 S6 C16 C18 -95.8(5) . . . . ? Ag5 S6 C16 C17 143.2(6) . . . . ? Ag5 S2 C23 C24 -173.1(5) . . . . ? Ag5 S2 C23 C22 58.0(6) . . . . ? Ag1 S7 C19 C20 97.7(5) 2_664 . . . ? Ag1 S7 C19 C21 -27.8(6) 2_664 . . . ? Ag1 S9 C8 C7 -76.3(4) 3_656 . . . ? Ag1 S9 C8 C9 46.7(5) 3_656 . . . ? Ag1 S16 C35 C34 54.9(7) . . . . ? Ag1 S16 C35 C36 -67.7(7) . . . . ? Ag19 S8 C11 C10 -171.7(5) . . . . ? Ag19 S8 C11 C12 -44.7(6) . . . . ? Ag19 S7 C19 C20 -49.3(5) . . . . ? Ag19 S7 C19 C21 -174.9(6) . . . . ? Ag8 S7 C19 C20 -130.0(5) . . . . ? Ag8 S7 C19 C21 104.5(6) . . . . ? Ag8 S3 C26 C27 -72.3(4) . . . . ? Ag8 S3 C26 C25 52.9(5) . . . . ? Ag7 S10 C5 C4 127.7(4) 3_656 . . . ? Ag7 S10 C5 C6 3.1(6) 3_656 . . . ? Ag7 S12 C14 C15 -161.8(4) 3_656 . . . ? Ag7 S12 C14 C13 73.5(5) 3_656 . . . ? Ag7 S11 C2 C3 -146.5(7) . . . . ? Ag7 S11 C2 C1 86.7(8) . . . . ? Ag9 S3 C26 C27 -163.9(4) . . . . ? Ag9 S3 C26 C25 -38.8(5) . . . . ? Ag9 S2 C23 C24 -93.9(6) . . . . ? Ag9 S2 C23 C22 137.2(5) . . . . ? Ag14 S3 C26 C27 97.3(4) 3_656 . . . ? Ag14 S3 C26 C25 -137.6(4) 3_656 . . . ? Ag14 S5 C41 C42 -47.7(5) . . . . ? Ag14 S5 C41 C40 -173.5(4) . . . . ? Ag17 S6 C16 C18 -12.6(6) . . . . ? Ag17 S6 C16 C17 -133.6(6) . . . . ? Ag17 S16 C35 C34 -140.5(6) 3_656 . . . ? Ag17 S16 C35 C36 96.9(6) 3_656 . . . ? Ag17 S5 C41 C42 68.3(5) . . . . ? Ag17 S5 C41 C40 -57.4(5) . . . . ? Ag18 S10 C5 C4 36.7(5) . . . . ? Ag18 S10 C5 C6 -87.9(6) . . . . ? Ag18 S11 C2 C3 -62.9(8) . . . . ? Ag18 S11 C2 C1 170.3(7) . . . . ? Ag3 S3 C26 C27 6.6(6) . . . . ? Ag3 S3 C26 C25 131.7(4) . . . . ? Ag3 S15 C31 C33 50.4(9) . . . . ? Ag3 S15 C31 C32 -166.3(10) . . . . ? Ag20 S12 C14 C15 -14.2(5) . . . . ? Ag20 S12 C14 C13 -138.9(4) . . . . ? Ag10 S2 C23 C24 -19.1(6) . . . . ? Ag10 S2 C23 C22 -147.9(5) . . . . ? Ag10 S1 C28 C30 -83.1(10) . . . . ? Ag10 S1 C28 C29 102.3(13) . . . . ? Ag11 S2 C23 C24 74.9(6) 3_656 . . . ? Ag11 S2 C23 C22 -54.0(6) 3_656 . . . ? Ag11 S5 C41 C42 -156.1(4) 3_656 . . . ? Ag11 S5 C41 C40 78.1(5) 3_656 . . . ? Ag11 S1 C28 C30 -166.5(8) . . . . ? Ag11 S1 C28 C29 18.8(15) . . . . ? Ag4 S16 C35 C34 -62.3(7) . . . . ? Ag4 S16 C35 C36 175.2(6) . . . . ? Ag4 S15 C31 C33 -146.0(8) . . . . ? Ag4 S15 C31 C32 -2.7(11) . . . . ? O19 Nb1 O1 Ag18 -106.03(10) . . . . ? O19 Nb1 O1 Ag18 73.98(10) . . . 3_656 ? O19 Nb1 O1 Ag18 73.97(10) 3_656 . . . ? O19 Nb1 O1 Ag18 -106.02(10) 3_656 . . 3_656 ? O19 Nb5 O18 Ag3 -101.48(18) . . . . ? O17 Nb1 O1 Ag18 -17.22(10) 3_656 . . . ? O17 Nb1 O1 Ag18 162.78(10) 3_656 . . 3_656 ? O17 Nb1 O1 Ag18 162.78(10) . . . . ? O17 Nb1 O1 Ag18 -17.21(10) . . . 3_656 ? O17 Nb6 O11 Ag12 -68.8(2) 3_656 . . . ? O16 Nb5 O18 Ag3 167.65(16) . . . . ? O16 Nb6 O11 Ag12 20.8(3) . . . . ? O13 Nb5 O18 Ag3 -12.2(2) 3_656 . . . ? O13 Nb6 O11 Ag12 -161.1(2) . . . . ? O12 Nb4 O15 Ag10 -90.93(10) . . . . ? O12 Nb4 O15 Ag10 89.07(10) 3_656 . . . ? O12 Nb4 O15 Ag10 89.07(10) . . . 3_656 ? O12 Nb4 O15 Ag10 -90.93(10) 3_656 . . 3_656 ? O12 Nb6 O11 Ag12 109.2(2) . . . . ? O14 Nb4 O15 Ag10 179.00(10) 3_656 . . . ? O14 Nb4 O15 Ag10 -0.99(10) 3_656 . . 3_656 ? O14 Nb4 O15 Ag10 179.00(10) . . . 3_656 ? O14 Nb4 O15 Ag10 -1.00(10) . . . . ? O14 Nb5 O18 Ag3 75.25(19) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.243 0.250 125.8 44.8 ? 2 0.000 0.757 0.750 125.8 44.9 ? 3 0.246 0.031 0.043 10.2 0.0 ? 4 0.246 0.969 0.543 10.2 0.0 ? 5 0.254 0.469 0.543 10.2 0.0 ? 6 0.254 0.531 0.043 10.2 0.0 ? 7 0.500 0.257 0.750 125.8 45.1 ? 8 0.500 0.743 0.250 125.8 44.6 ? 9 0.746 0.469 0.957 10.2 0.0 ? 10 0.746 0.531 0.457 10.2 0.0 ? 11 0.754 0.031 0.457 10.2 0.0 ? 12 0.754 0.969 0.957 10.2 0.0 ?