#------------------------------------------------------------------------------ #$Date: 2025-01-15 11:55:26 +0200 (Wed, 15 Jan 2025) $ #$Revision: 297324 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042746.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_7042746 loop_ _publ_author_name 'Parvin, Nasrina' 'Dasgupta, Rajarshi' 'Pal, Shiv' 'Sen, Sakya Singha' 'Khan, Shabana' _publ_section_title ; Strikingly diverse reactivity of structurally identical silylene and stannylene ; _journal_coden_ASTM DTARAF _journal_issue 20 _journal_name_full 'Dalton Transactions' _journal_page_first 6528 _journal_page_last 6532 _journal_paper_doi 10.1039/C7DT01055A _journal_volume 46 _journal_year 2017 _chemical_formula_moiety 'C42 H82 Ag F6 N6 Sb Si6' _chemical_formula_sum 'C42 H82 Ag F6 N6 Sb Si6' _chemical_formula_weight 1183.29 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-04-12 deposited with the CCDC. 2017-04-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.587(11) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.897(6) _cell_length_b 28.235(12) _cell_length_c 14.912(7) _cell_measurement_reflns_used 9633 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.73 _cell_measurement_theta_min 2.38 _cell_volume 6266(5) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0817 _diffrn_reflns_av_unetI/netI 0.0492 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 102096 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.247 _diffrn_reflns_theta_min 2.378 _exptl_absorpt_coefficient_mu 0.907 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Sheldrick,G.M(2012)SADABS.Bruker AXS Inc.,Madison,Wisconsin,USA.' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.254 _exptl_crystal_description block _exptl_crystal_F_000 2448 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max 0.7457 _exptl_transmission_factor_min 0.6930 _platon_squeeze_details ; TITL mo_NP_123_0m_a.res in P2(1)/n CELL 14.8970 28.2350 14.9120 90.00 92.59 90.00 SPGR P21/n # Solvent Accessible Volume = 1079.1 # Electrons Found in S.A.V. = 158.8 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.610 0.432 0.361 ! 5.77 eA-3 C102 0.437 0.404 0.360 ! 5.43 eA-3 C103 0.532 0.407 0.301 ! 4.61 eA-3 C104 0.595 0.445 0.420 ! 3.90 eA-3 C105 0.069 0.924 0.081 ! 3.77 eA-3 C106 0.010 0.949 0.026 ! 2.89 eA-3 Q107 0.607 0.462 0.049 ! 1.07 eA-3 Q108 0.813 0.868 0.463 ! 0.98 eA-3 Q109 0.699 0.984 0.424 ! 0.95 eA-3 Q110 0.847 0.317 0.057 ! 0.92 eA-3 Q111 0.874 0.220 0.235 ! 0.89 eA-3 Q112 0.288 0.986 0.481 ! 0.88 eA-3 Q113 0.972 0.726 0.377 ! 0.86 eA-3 Q114 0.473 0.843 0.361 ! 0.85 eA-3 Q115 0.291 0.875 0.090 ! 0.85 eA-3 Q116 0.127 0.139 0.074 ! 0.84 eA-3 C117 0.175 0.936 0.030 ! 0.82 eA-3 Q118 0.979 0.803 0.077 ! 0.82 eA-3 Q119 0.641 0.352 0.189 ! 0.82 eA-3 Q120 0.857 0.192 0.340 ! 0.81 eA-3 Q121 0.187 0.068 0.283 ! 0.81 eA-3 Q122 0.407 0.660 0.347 ! 0.81 eA-3 C123 0.124 0.891 0.209 ! 0.81 eA-3 Q124 0.238 0.680 0.153 ! 0.80 eA-3 Q125 0.588 0.533 0.305 ! 0.80 eA-3 Q126 0.176 0.433 0.226 ! 0.79 eA-3 Q127 0.473 0.776 0.438 ! 0.79 eA-3 Q128 0.109 0.816 0.312 ! 0.78 eA-3 Q129 0.868 0.347 0.307 ! 0.78 eA-3 Q130 0.749 0.046 0.185 ! 0.77 eA-3 Q131 0.099 0.814 0.467 ! 0.77 eA-3 Q132 0.972 0.124 0.441 ! 0.76 eA-3 Q133 0.284 0.680 0.252 ! 0.76 eA-3 Q134 0.204 0.397 0.146 ! 0.75 eA-3 Q135 0.151 0.594 0.161 ! 0.75 eA-3 Q136 0.390 0.735 0.076 ! 0.75 eA-3 Q137 0.812 0.499 0.357 ! 0.75 eA-3 C138 0.598 0.387 0.391 ! 0.75 eA-3 Q139 0.014 0.797 0.297 ! 0.75 eA-3 C140 0.124 0.965 0.018 ! 0.74 eA-3 Q141 0.653 0.889 0.016 ! 0.74 eA-3 Q142 0.889 0.769 0.060 ! 0.74 eA-3 Q143 0.440 0.174 0.404 ! 0.74 eA-3 Q144 0.110 0.242 0.364 ! 0.74 eA-3 Q145 0.799 0.716 0.305 ! 0.72 eA-3 Q146 0.387 0.048 0.320 ! 0.72 eA-3 Q147 0.504 0.982 0.212 ! 0.72 eA-3 Q148 0.390 0.895 0.121 ! 0.72 eA-3 Q149 0.751 0.319 0.226 ! 0.71 eA-3 Q150 0.734 0.351 0.095 ! 0.71 eA-3 Q151 0.540 0.735 0.425 ! 0.71 eA-3 Q152 0.953 0.676 0.095 ! 0.71 eA-3 Q153 0.047 0.689 0.438 ! 0.71 eA-3 Q154 0.582 0.290 0.486 ! 0.70 eA-3 Q155 0.669 0.672 0.394 ! 0.69 eA-3 Q156 1.004 0.369 0.188 ! 0.69 eA-3 Q157 0.367 0.616 0.108 ! 0.68 eA-3 C158 0.423 0.369 0.388 ! 0.68 eA-3 Q159 0.183 0.693 0.232 ! 0.68 eA-3 Q160 0.492 0.165 0.746 ! 0.67 eA-3 Q161 0.508 0.835 0.254 ! 0.67 eA-3 Q162 0.247 0.525 0.033 ! 0.67 eA-3 Q163 0.747 1.001 0.248 ! 0.67 eA-3 Q164 0.283 0.061 0.119 ! 0.67 eA-3 Q165 0.473 0.035 0.484 ! 0.67 eA-3 Q166 0.643 0.374 0.152 ! 0.66 eA-3 Q167 0.279 0.306 0.438 ! 0.66 eA-3 Q168 0.502 0.082 0.141 ! 0.66 eA-3 Q169 0.085 0.765 0.238 ! 0.66 eA-3 Q170 0.998 0.590 0.360 ! 0.66 eA-3 Q171 0.785 0.677 0.275 ! 0.65 eA-3 C172 0.572 0.373 0.343 ! 0.65 eA-3 Q173 0.016 0.246 0.158 ! 0.64 eA-3 C174 0.531 0.441 0.276 ! 0.64 eA-3 Q175 0.861 0.969 0.364 ! 0.63 eA-3 Q176 0.563 0.665 0.223 ! 0.63 eA-3 Q177 0.992 0.388 0.246 ! 0.63 eA-3 Q178 0.909 0.196 0.311 ! 0.63 eA-3 Q179 0.818 0.703 0.185 ! 0.62 eA-3 Q180 0.459 0.750 0.156 ! 0.62 eA-3 Q181 0.173 0.930 0.388 ! 0.62 eA-3 Q182 0.794 0.309 0.222 ! 0.62 eA-3 Q183 0.549 0.065 0.082 ! 0.62 eA-3 Q184 0.213 0.625 0.365 ! 0.62 eA-3 Q185 0.126 0.971 0.411 ! 0.62 eA-3 Q186 0.050 0.021 0.187 ! 0.61 eA-3 C187 0.954 0.478 0.498 ! 0.61 eA-3 Q188 0.611 0.313 0.420 ! 0.61 eA-3 Q189 0.316 0.316 0.374 ! 0.61 eA-3 Q190 0.093 0.578 0.157 ! 0.60 eA-3 Q191 0.806 0.694 0.212 ! 0.60 eA-3 Q192 0.425 0.769 0.096 ! 0.60 eA-3 Q193 0.655 0.164 0.197 ! 0.60 eA-3 Q194 0.882 0.125 0.167 ! 0.60 eA-3 C195 0.125 0.904 0.037 ! 0.60 eA-3 Q196 0.940 0.996 0.422 ! 0.60 eA-3 Q197 0.811 0.148 0.171 ! 0.60 eA-3 Q198 0.413 0.449 0.015 ! 0.59 eA-3 Q199 0.739 0.621 0.359 ! 0.59 eA-3 ; _refine_diff_density_max 0.829 _refine_diff_density_min -0.440 _refine_diff_density_rms 0.076 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 583 _refine_ls_number_reflns 11322 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0643 _refine_ls_R_factor_gt 0.0422 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+7.7886P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0835 _refine_ls_wR_factor_ref 0.0900 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8888 _reflns_number_total 11322 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt01055a2.cif _cod_data_source_block mo_np_123_0m_a_sqd _cod_database_code 7042746 _shelx_shelxl_version_number 2014/7 _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. ; _platon_squeeze_void_probe_radius 1.20 _shelx_res_file ; mo_np_123_0m_a_sqd.res created by SHELXL-2014/7 TITL mo_NP_123_0m_a.res in P2(1)/n CELL 0.71073 14.8968 28.2351 14.9117 90.000 92.587 90.000 ZERR 4.000 0.0063 0.0120 0.0066 0.000 0.011 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H Ag F N Sb Si UNIT 168 328 4 24 24 4 24 OMIT -3 50.5 L.S. 5 ACTA BOND $H FMAP 2 PLAN 20 TEMP 23.000 WGHT 0.033100 7.788599 FVAR 2.20470 AG1 3 0.803290 0.652575 0.988971 11.00000 0.01968 0.02321 = 0.02362 0.00375 0.00094 0.00068 SB1 6 0.770534 0.836504 0.378241 11.00000 0.03811 0.03191 = 0.03345 0.00014 -0.00294 0.00202 N1 5 0.719486 0.617828 1.200079 11.00000 0.01894 0.02215 = 0.02162 -0.00189 0.00280 -0.00065 N2 5 0.708843 0.558603 1.111066 11.00000 0.01779 0.02017 = 0.02496 -0.00325 0.00468 -0.00150 N3 5 0.685932 0.747073 0.883191 11.00000 0.01744 0.02410 = 0.01918 -0.00141 0.00140 0.00094 N4 5 0.822014 0.769419 0.908325 11.00000 0.01835 0.02275 = 0.02030 0.00204 0.00211 0.00013 N5 5 0.900211 0.578450 1.170038 11.00000 0.01919 0.02222 = 0.02411 -0.00010 -0.00043 -0.00116 N6 5 0.806354 0.699358 0.758400 11.00000 0.02169 0.02941 = 0.02462 -0.00074 0.00462 -0.00016 C1 1 0.660974 0.585788 1.166439 11.00000 0.02146 0.01625 = 0.02057 0.00337 -0.00148 0.00043 C2 1 0.563834 0.581311 1.183138 11.00000 0.02021 0.02270 = 0.02087 -0.00491 0.00064 -0.00165 C3 1 0.705148 0.821811 0.975375 11.00000 0.02000 0.03360 = 0.03300 -0.01182 -0.00379 0.00458 C4 1 0.499277 0.603526 1.128936 11.00000 0.02510 0.02816 = 0.02934 -0.00223 -0.00165 -0.00172 AFIX 43 H4 2 0.516840 0.622804 1.082294 11.00000 -1.20000 AFIX 0 C5 1 0.736581 0.780798 0.922817 11.00000 0.02517 0.02760 = 0.01378 0.00563 0.00196 0.00381 C6 1 0.907521 0.790876 0.945388 11.00000 0.02180 0.02820 = 0.02798 -0.00082 -0.00270 -0.00328 C7 1 0.587574 0.736993 0.882463 11.00000 0.01420 0.03629 = 0.02499 0.00128 0.00308 -0.00211 C8 1 0.530874 0.781873 0.880967 11.00000 0.01838 0.04479 = 0.05184 0.00225 -0.00088 0.00388 AFIX 137 H8A 2 0.538359 0.797744 0.937747 11.00000 -1.50000 H8B 2 0.468761 0.773744 0.870087 11.00000 -1.50000 H8C 2 0.549751 0.802429 0.834124 11.00000 -1.50000 AFIX 0 C9 1 0.678985 0.522217 1.044924 11.00000 0.02442 0.02522 = 0.03336 -0.01399 0.00405 -0.00468 C10 1 0.982092 0.758501 0.913531 11.00000 0.01938 0.04097 = 0.03535 -0.00238 0.00164 -0.00238 AFIX 137 H10A 2 0.974850 0.727361 0.938018 11.00000 -1.50000 H10B 2 1.039513 0.771012 0.933429 11.00000 -1.50000 H10C 2 0.978683 0.756824 0.849167 11.00000 -1.50000 AFIX 0 C11 1 0.746947 0.799094 0.705101 11.00000 0.03984 0.04078 = 0.02605 0.01550 0.00035 -0.00365 AFIX 137 H11A 2 0.688617 0.794357 0.728461 11.00000 -1.50000 H11B 2 0.741971 0.819893 0.654190 11.00000 -1.50000 H11C 2 0.786267 0.812943 0.750659 11.00000 -1.50000 AFIX 0 C12 1 0.536491 0.553005 1.252895 11.00000 0.02640 0.04061 = 0.03378 0.00509 0.00134 0.00090 AFIX 43 H12 2 0.579211 0.538022 1.290417 11.00000 -1.20000 AFIX 0 C13 1 0.446262 0.546951 1.266931 11.00000 0.03389 0.05500 = 0.03636 0.00743 0.01249 -0.00768 AFIX 43 H13 2 0.428371 0.527584 1.313306 11.00000 -1.20000 AFIX 0 C14 1 0.906348 0.755074 0.627261 11.00000 0.03609 0.06051 = 0.03465 0.00707 0.00477 -0.01253 AFIX 137 H14A 2 0.945999 0.765046 0.676190 11.00000 -1.50000 H14B 2 0.900694 0.779980 0.583547 11.00000 -1.50000 H14C 2 0.930376 0.727307 0.599968 11.00000 -1.50000 AFIX 0 C15 1 0.567061 0.707370 0.964096 11.00000 0.02058 0.05500 = 0.05167 0.01664 0.01062 0.00288 AFIX 137 H15A 2 0.603192 0.679207 0.964921 11.00000 -1.50000 H15B 2 0.504633 0.698804 0.961297 11.00000 -1.50000 H15C 2 0.580396 0.725383 1.017653 11.00000 -1.50000 AFIX 0 C16 1 0.382797 0.569513 1.212449 11.00000 0.01681 0.05534 = 0.05226 -0.01763 0.01025 -0.00824 AFIX 43 H16 2 0.322130 0.565720 1.222846 11.00000 -1.20000 AFIX 0 C17 1 0.706472 0.658940 1.260103 11.00000 0.02197 0.02848 = 0.03018 -0.00916 -0.00359 0.00397 C18 1 0.765631 0.498558 1.016392 11.00000 0.03300 0.03988 = 0.05620 -0.02487 0.00781 -0.00218 AFIX 137 H18A 2 0.803294 0.521748 0.989740 11.00000 -1.50000 H18B 2 0.751192 0.474053 0.973503 11.00000 -1.50000 H18C 2 0.796750 0.485034 1.068039 11.00000 -1.50000 AFIX 0 C19 1 0.910588 0.791865 1.047483 11.00000 0.03199 0.05276 = 0.03395 -0.01151 -0.00847 -0.00033 AFIX 137 H19A 2 0.868484 0.814872 1.067519 11.00000 -1.50000 H19B 2 0.970040 0.800181 1.069566 11.00000 -1.50000 H19C 2 0.895177 0.761165 1.069790 11.00000 -1.50000 AFIX 0 C20 1 0.408150 0.597536 1.142967 11.00000 0.02097 0.03840 = 0.04387 -0.00941 -0.00465 0.00497 AFIX 43 H20 2 0.365066 0.612371 1.105644 11.00000 -1.20000 AFIX 0 C21 1 1.005666 0.663743 1.116644 11.00000 0.02684 0.03750 = 0.04742 0.00619 -0.00050 -0.00582 AFIX 137 H21A 2 0.956547 0.675579 1.079224 11.00000 -1.50000 H21B 2 1.061460 0.673360 1.092464 11.00000 -1.50000 H21C 2 1.001752 0.676240 1.176212 11.00000 -1.50000 AFIX 0 C22 1 0.713803 0.718482 0.580235 11.00000 0.04163 0.05748 = 0.02934 -0.00151 -0.00198 -0.00879 AFIX 137 H22A 2 0.743918 0.695692 0.544452 11.00000 -1.50000 H22B 2 0.693051 0.744311 0.542915 11.00000 -1.50000 H22C 2 0.663476 0.703729 0.606977 11.00000 -1.50000 AFIX 0 C23 1 0.798712 0.593670 0.785494 11.00000 0.04667 0.03520 = 0.05482 -0.01033 0.00761 -0.00058 AFIX 137 H23A 2 0.803703 0.595075 0.849850 11.00000 -1.50000 H23B 2 0.824454 0.564585 0.765401 11.00000 -1.50000 H23C 2 0.736502 0.595054 0.765859 11.00000 -1.50000 AFIX 0 C24 1 0.794081 0.517688 1.295682 11.00000 0.03556 0.05195 = 0.04880 0.02514 0.00380 0.00200 AFIX 137 H24A 2 0.754897 0.543730 1.307479 11.00000 -1.50000 H24B 2 0.801842 0.498497 1.348607 11.00000 -1.50000 H24C 2 0.768204 0.498910 1.247467 11.00000 -1.50000 AFIX 0 C25 1 0.619416 0.484979 1.086114 11.00000 0.04183 0.03217 = 0.05630 -0.01598 0.00706 -0.01530 AFIX 137 H25A 2 0.648513 0.472976 1.140198 11.00000 -1.50000 H25B 2 0.609236 0.459489 1.044279 11.00000 -1.50000 H25C 2 0.562951 0.498999 1.099828 11.00000 -1.50000 AFIX 0 C26 1 1.007547 0.573069 1.006302 11.00000 0.03729 0.05607 = 0.05001 -0.01218 0.01670 -0.00356 AFIX 137 H26A 2 1.010993 0.539163 1.009811 11.00000 -1.50000 H26B 2 1.060248 0.585114 0.979381 11.00000 -1.50000 H26C 2 0.955152 0.582031 0.970436 11.00000 -1.50000 AFIX 0 C27 1 0.630366 0.545504 0.964693 11.00000 0.03524 0.05451 = 0.03507 -0.01262 -0.00672 -0.00348 AFIX 137 H27A 2 0.573470 0.557502 0.982239 11.00000 -1.50000 H27B 2 0.620814 0.522596 0.917654 11.00000 -1.50000 H27C 2 0.666103 0.571122 0.943509 11.00000 -1.50000 AFIX 0 C28 1 0.695454 0.865682 0.935011 11.00000 0.03868 0.03483 = 0.06566 -0.01346 -0.00943 0.00893 AFIX 43 H28 2 0.708902 0.869715 0.875193 11.00000 -1.20000 AFIX 0 C29 1 0.634122 0.692198 1.222069 11.00000 0.05356 0.03310 = 0.04993 -0.01195 -0.01333 0.01774 AFIX 137 H29A 2 0.647116 0.700600 1.161635 11.00000 -1.50000 H29B 2 0.632782 0.720296 1.258236 11.00000 -1.50000 H29C 2 0.576768 0.676706 1.222312 11.00000 -1.50000 AFIX 0 C30 1 1.105307 0.579864 1.184886 11.00000 0.02287 0.06226 = 0.07654 0.02381 -0.00841 0.00202 AFIX 137 H30A 2 1.102630 0.590317 1.245968 11.00000 -1.50000 H30B 2 1.156290 0.593985 1.158185 11.00000 -1.50000 H30C 2 1.110947 0.546004 1.183545 11.00000 -1.50000 AFIX 0 C31 1 0.566687 0.708928 0.797291 11.00000 0.02521 0.06303 = 0.04999 -0.01736 0.00298 -0.01331 AFIX 137 H31A 2 0.579834 0.727881 0.746071 11.00000 -1.50000 H31B 2 0.504243 0.700395 0.794168 11.00000 -1.50000 H31C 2 0.602768 0.680750 0.797745 11.00000 -1.50000 AFIX 0 C32 1 0.976027 0.646664 0.786683 11.00000 0.02988 0.04270 = 0.09155 -0.01105 0.01078 0.01244 AFIX 137 H32A 2 1.008461 0.671753 0.759161 11.00000 -1.50000 H32B 2 1.005269 0.617005 0.776210 11.00000 -1.50000 H32C 2 0.974681 0.652247 0.850113 11.00000 -1.50000 AFIX 0 C33 1 0.796478 0.684767 1.267313 11.00000 0.03818 0.04570 = 0.07981 -0.03428 0.00421 -0.00557 AFIX 137 H33A 2 0.842137 0.663553 1.290699 11.00000 -1.50000 H33B 2 0.792045 0.711420 1.306840 11.00000 -1.50000 H33C 2 0.811882 0.695579 1.208938 11.00000 -1.50000 AFIX 0 C34 1 0.685435 0.816168 1.064926 11.00000 0.02784 0.08023 = 0.03422 -0.02036 0.00150 0.00011 AFIX 43 H34 2 0.691727 0.786742 1.092517 11.00000 -1.20000 AFIX 0 C35 1 0.920944 0.839913 0.906893 11.00000 0.03397 0.03416 = 0.07593 0.00876 -0.00196 -0.00895 AFIX 137 H35A 2 0.917672 0.838284 0.842523 11.00000 -1.50000 H35B 2 0.978776 0.851811 0.926996 11.00000 -1.50000 H35C 2 0.874889 0.860704 0.926775 11.00000 -1.50000 AFIX 0 C36 1 0.971972 0.486369 1.240383 11.00000 0.05937 0.04255 = 0.07713 0.02569 0.01914 0.02191 AFIX 137 H36A 2 0.946530 0.470755 1.187992 11.00000 -1.50000 H36B 2 0.970851 0.465306 1.290857 11.00000 -1.50000 H36C 2 1.032935 0.495187 1.230314 11.00000 -1.50000 AFIX 0 C37 1 0.681166 0.641852 1.353130 11.00000 0.06592 0.05499 = 0.03361 -0.01372 0.00279 0.00537 AFIX 137 H37A 2 0.625646 0.624597 1.347950 11.00000 -1.50000 H37B 2 0.674274 0.668657 1.391823 11.00000 -1.50000 H37C 2 0.727718 0.621594 1.377918 11.00000 -1.50000 AFIX 0 C38 1 0.646169 0.897766 1.072511 11.00000 0.03534 0.10033 = 0.14647 -0.09461 -0.00547 0.01164 AFIX 43 H38 2 0.625889 0.923304 1.105388 11.00000 -1.20000 AFIX 0 C39 1 0.656479 0.854667 1.112298 11.00000 0.03745 0.13317 = 0.05497 -0.06241 0.00369 0.00421 AFIX 43 H39 2 0.643776 0.851146 1.172425 11.00000 -1.20000 AFIX 0 C40 1 0.951496 0.572688 1.364505 11.00000 0.05733 0.08542 = 0.04248 0.00429 -0.01324 -0.00430 AFIX 137 H40A 2 1.009201 0.585630 1.352021 11.00000 -1.50000 H40B 2 0.957855 0.551056 1.414054 11.00000 -1.50000 H40C 2 0.911521 0.597867 1.379438 11.00000 -1.50000 AFIX 0 C41 1 0.665374 0.903777 0.984728 11.00000 0.04410 0.04068 = 0.13644 -0.03920 -0.01635 0.01038 AFIX 43 H41 2 0.658365 0.933386 0.958003 11.00000 -1.20000 AFIX 0 C42 1 0.864892 0.630357 0.615663 11.00000 0.09670 0.05744 = 0.05086 -0.01900 0.02247 0.01200 AFIX 137 H42A 2 0.805038 0.628855 0.589119 11.00000 -1.50000 H42B 2 0.894040 0.600333 0.608823 11.00000 -1.50000 H42C 2 0.898204 0.654508 0.586373 11.00000 -1.50000 AFIX 0 SI4 7 0.786503 0.710276 0.868994 11.00000 0.01640 0.02339 = 0.01941 0.00171 0.00296 0.00090 SI1 7 0.803036 0.600904 1.118855 11.00000 0.01570 0.01829 = 0.02209 0.00058 -0.00011 0.00011 SI6 7 0.793353 0.741227 0.670259 11.00000 0.02308 0.04010 = 0.01840 0.00259 0.00237 -0.00579 SI2 7 1.000316 0.597936 1.120582 11.00000 0.01779 0.02780 = 0.03550 0.00097 0.00004 0.00030 SI3 7 0.904830 0.540742 1.263774 11.00000 0.02769 0.03198 = 0.03112 0.00831 -0.00089 0.00617 SI5 7 0.859815 0.644714 0.737688 11.00000 0.03065 0.03408 = 0.03537 -0.00825 0.00931 0.00241 F1 4 0.823000 0.780835 0.423943 11.00000 0.06398 0.04262 = 0.07152 0.01260 -0.00832 0.01201 F2 4 0.719696 0.891804 0.331476 11.00000 0.09063 0.03991 = 0.06448 0.00587 -0.02003 0.01770 F3 4 0.669644 0.802902 0.344708 11.00000 0.04763 0.06748 = 0.19221 0.00239 -0.04533 -0.00958 F4 4 0.821418 0.822496 0.269636 11.00000 0.11108 0.10526 = 0.05983 -0.00069 0.02442 0.02859 F5 4 0.877694 0.868112 0.412404 11.00000 0.06663 0.05910 = 0.15165 -0.00922 -0.03469 -0.00766 F6 4 0.728042 0.850986 0.488694 11.00000 0.14581 0.13433 = 0.05037 0.00903 0.03063 0.06806 HKLF 4 REM mo_NP_123_0m_a.res in P2(1)/n REM R1 = 0.0422 for 8888 Fo > 4sig(Fo) and 0.0643 for all 11322 data REM 583 parameters refined using 0 restraints END WGHT 0.0331 7.7809 REM Highest difference peak 0.829, deepest hole -0.440, 1-sigma level 0.076 Q1 1 0.6536 0.8199 0.4456 11.00000 0.05 0.83 Q2 1 0.8122 0.8678 0.4747 11.00000 0.05 0.78 Q3 1 0.7363 0.8122 0.2755 11.00000 0.05 0.73 Q4 1 0.8595 0.8582 0.3200 11.00000 0.05 0.61 Q5 1 0.8111 0.7980 0.4788 11.00000 0.05 0.43 Q6 1 0.9046 0.5614 1.3194 11.00000 0.05 0.36 Q7 1 0.7617 0.8538 0.4213 11.00000 0.05 0.36 Q8 1 0.8139 0.7216 0.7337 11.00000 0.05 0.35 Q9 1 0.8362 0.7508 0.6295 11.00000 0.05 0.34 Q10 1 0.8044 0.8504 0.3457 11.00000 0.05 0.33 Q11 1 0.8185 0.6216 0.7539 11.00000 0.05 0.33 Q12 1 0.7962 0.6259 1.0594 11.00000 0.05 0.31 Q13 1 0.9994 0.6341 1.1084 11.00000 0.05 0.31 Q14 1 0.8383 0.6882 0.7406 11.00000 0.05 0.31 Q15 1 0.7191 0.8021 0.9535 11.00000 0.05 0.30 Q16 1 0.7791 0.8208 0.3854 11.00000 0.05 0.30 Q17 1 0.7599 0.6719 0.9213 11.00000 0.05 0.30 Q18 1 0.7842 0.6218 0.5990 11.00000 0.05 0.30 Q19 1 0.8809 0.7528 0.5582 11.00000 0.05 0.30 Q20 1 0.7170 0.8383 0.3563 11.00000 0.05 0.29 ; _shelx_res_checksum 98700 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Ag1 Ag 0.80329(2) 0.65258(2) 0.98897(2) 0.02217(8) Uani 1 1 d . . Sb1 Sb 0.77053(2) 0.83650(2) 0.37824(2) 0.03463(9) Uani 1 1 d . . N1 N 0.71949(18) 0.61783(10) 1.20008(19) 0.0208(6) Uani 1 1 d . . N2 N 0.70884(18) 0.55860(10) 1.11107(19) 0.0209(6) Uani 1 1 d . . N3 N 0.68593(17) 0.74707(10) 0.88319(18) 0.0202(6) Uani 1 1 d . . N4 N 0.82201(18) 0.76942(10) 0.90833(18) 0.0204(6) Uani 1 1 d . . N5 N 0.90021(18) 0.57845(10) 1.17004(19) 0.0219(7) Uani 1 1 d . . N6 N 0.80635(18) 0.69936(10) 0.7584(2) 0.0251(7) Uani 1 1 d . . C1 C 0.6610(2) 0.58579(12) 1.1664(2) 0.0195(8) Uani 1 1 d . . C2 C 0.5638(2) 0.58131(12) 1.1831(2) 0.0213(8) Uani 1 1 d . . C3 C 0.7051(2) 0.82181(14) 0.9754(3) 0.0290(9) Uani 1 1 d . . C4 C 0.4993(2) 0.60353(13) 1.1289(2) 0.0276(9) Uani 1 1 d . . H4 H 0.5168 0.6228 1.0823 0.033 Uiso 1 1 calc R U C5 C 0.7366(2) 0.78080(12) 0.9228(2) 0.0222(8) Uani 1 1 d . . C6 C 0.9075(2) 0.79088(13) 0.9454(2) 0.0261(8) Uani 1 1 d . . C7 C 0.5876(2) 0.73699(13) 0.8825(2) 0.0251(8) Uani 1 1 d . . C8 C 0.5309(2) 0.78187(15) 0.8810(3) 0.0384(10) Uani 1 1 d . . H8A H 0.5384 0.7977 0.9377 0.058 Uiso 1 1 calc R U H8B H 0.4688 0.7737 0.8701 0.058 Uiso 1 1 calc R U H8C H 0.5498 0.8024 0.8341 0.058 Uiso 1 1 calc R U C9 C 0.6790(2) 0.52222(13) 1.0449(3) 0.0276(9) Uani 1 1 d . . C10 C 0.9821(2) 0.75850(14) 0.9135(3) 0.0319(9) Uani 1 1 d . . H10A H 0.9749 0.7274 0.9380 0.048 Uiso 1 1 calc R U H10B H 1.0395 0.7710 0.9334 0.048 Uiso 1 1 calc R U H10C H 0.9787 0.7568 0.8492 0.048 Uiso 1 1 calc R U C11 C 0.7469(3) 0.79909(14) 0.7051(3) 0.0356(10) Uani 1 1 d . . H11A H 0.6886 0.7944 0.7285 0.053 Uiso 1 1 calc R U H11B H 0.7420 0.8199 0.6542 0.053 Uiso 1 1 calc R U H11C H 0.7863 0.8129 0.7507 0.053 Uiso 1 1 calc R U C12 C 0.5365(2) 0.55301(14) 1.2529(3) 0.0336(9) Uani 1 1 d . . H12 H 0.5792 0.5380 1.2904 0.040 Uiso 1 1 calc R U C13 C 0.4463(3) 0.54695(16) 1.2669(3) 0.0414(11) Uani 1 1 d . . H13 H 0.4284 0.5276 1.3133 0.050 Uiso 1 1 calc R U C14 C 0.9063(3) 0.75507(16) 0.6273(3) 0.0437(11) Uani 1 1 d . . H14A H 0.9460 0.7650 0.6762 0.065 Uiso 1 1 calc R U H14B H 0.9007 0.7800 0.5835 0.065 Uiso 1 1 calc R U H14C H 0.9304 0.7273 0.6000 0.065 Uiso 1 1 calc R U C15 C 0.5671(3) 0.70737(16) 0.9641(3) 0.0421(11) Uani 1 1 d . . H15A H 0.6032 0.6792 0.9649 0.063 Uiso 1 1 calc R U H15B H 0.5046 0.6988 0.9613 0.063 Uiso 1 1 calc R U H15C H 0.5804 0.7254 1.0177 0.063 Uiso 1 1 calc R U C16 C 0.3828(3) 0.56951(16) 1.2124(3) 0.0412(11) Uani 1 1 d . . H16 H 0.3221 0.5657 1.2228 0.049 Uiso 1 1 calc R U C17 C 0.7065(2) 0.65894(13) 1.2601(2) 0.0270(9) Uani 1 1 d . . C18 C 0.7656(3) 0.49856(15) 1.0164(3) 0.0429(11) Uani 1 1 d . . H18A H 0.8033 0.5217 0.9897 0.064 Uiso 1 1 calc R U H18B H 0.7512 0.4741 0.9735 0.064 Uiso 1 1 calc R U H18C H 0.7967 0.4850 1.0680 0.064 Uiso 1 1 calc R U C19 C 0.9106(3) 0.79186(16) 1.0475(3) 0.0399(11) Uani 1 1 d . . H19A H 0.8685 0.8149 1.0675 0.060 Uiso 1 1 calc R U H19B H 0.9700 0.8002 1.0696 0.060 Uiso 1 1 calc R U H19C H 0.8952 0.7612 1.0698 0.060 Uiso 1 1 calc R U C20 C 0.4082(2) 0.59754(14) 1.1430(3) 0.0346(10) Uani 1 1 d . . H20 H 0.3651 0.6124 1.1056 0.042 Uiso 1 1 calc R U C21 C 1.0057(3) 0.66374(14) 1.1166(3) 0.0373(10) Uani 1 1 d . . H21A H 0.9565 0.6756 1.0792 0.056 Uiso 1 1 calc R U H21B H 1.0615 0.6734 1.0925 0.056 Uiso 1 1 calc R U H21C H 1.0018 0.6762 1.1762 0.056 Uiso 1 1 calc R U C22 C 0.7138(3) 0.71848(16) 0.5802(3) 0.0429(11) Uani 1 1 d . . H22A H 0.7439 0.6957 0.5445 0.064 Uiso 1 1 calc R U H22B H 0.6931 0.7443 0.5429 0.064 Uiso 1 1 calc R U H22C H 0.6635 0.7037 0.6070 0.064 Uiso 1 1 calc R U C23 C 0.7987(3) 0.59367(14) 0.7855(3) 0.0454(11) Uani 1 1 d . . H23A H 0.8037 0.5951 0.8498 0.068 Uiso 1 1 calc R U H23B H 0.8245 0.5646 0.7654 0.068 Uiso 1 1 calc R U H23C H 0.7365 0.5951 0.7659 0.068 Uiso 1 1 calc R U C24 C 0.7941(3) 0.51769(16) 1.2957(3) 0.0454(11) Uani 1 1 d . . H24A H 0.7549 0.5437 1.3075 0.068 Uiso 1 1 calc R U H24B H 0.8018 0.4985 1.3486 0.068 Uiso 1 1 calc R U H24C H 0.7682 0.4989 1.2475 0.068 Uiso 1 1 calc R U C25 C 0.6194(3) 0.48498(14) 1.0861(3) 0.0433(11) Uani 1 1 d . . H25A H 0.6485 0.4730 1.1402 0.065 Uiso 1 1 calc R U H25B H 0.6092 0.4595 1.0443 0.065 Uiso 1 1 calc R U H25C H 0.5630 0.4990 1.0998 0.065 Uiso 1 1 calc R U C26 C 1.0075(3) 0.57307(16) 1.0063(3) 0.0473(12) Uani 1 1 d . . H26A H 1.0110 0.5392 1.0098 0.071 Uiso 1 1 calc R U H26B H 1.0602 0.5851 0.9794 0.071 Uiso 1 1 calc R U H26C H 0.9552 0.5820 0.9704 0.071 Uiso 1 1 calc R U C27 C 0.6304(3) 0.54550(16) 0.9647(3) 0.0419(11) Uani 1 1 d . . H27A H 0.5735 0.5575 0.9822 0.063 Uiso 1 1 calc R U H27B H 0.6208 0.5226 0.9177 0.063 Uiso 1 1 calc R U H27C H 0.6661 0.5711 0.9435 0.063 Uiso 1 1 calc R U C28 C 0.6955(3) 0.86568(15) 0.9350(3) 0.0467(12) Uani 1 1 d . . H28 H 0.7089 0.8697 0.8752 0.056 Uiso 1 1 calc R U C29 C 0.6341(3) 0.69220(15) 1.2221(3) 0.0460(12) Uani 1 1 d . . H29A H 0.6471 0.7006 1.1616 0.069 Uiso 1 1 calc R U H29B H 0.6328 0.7203 1.2582 0.069 Uiso 1 1 calc R U H29C H 0.5768 0.6767 1.2223 0.069 Uiso 1 1 calc R U C30 C 1.1053(3) 0.57986(17) 1.1849(3) 0.0542(13) Uani 1 1 d . . H30A H 1.1026 0.5903 1.2460 0.081 Uiso 1 1 calc R U H30B H 1.1563 0.5940 1.1582 0.081 Uiso 1 1 calc R U H30C H 1.1109 0.5460 1.1835 0.081 Uiso 1 1 calc R U C31 C 0.5667(3) 0.70893(17) 0.7973(3) 0.0460(12) Uani 1 1 d . . H31A H 0.5798 0.7279 0.7461 0.069 Uiso 1 1 calc R U H31B H 0.5042 0.7004 0.7942 0.069 Uiso 1 1 calc R U H31C H 0.6028 0.6807 0.7977 0.069 Uiso 1 1 calc R U C32 C 0.9760(3) 0.64666(16) 0.7867(4) 0.0545(13) Uani 1 1 d . . H32A H 1.0085 0.6718 0.7592 0.082 Uiso 1 1 calc R U H32B H 1.0053 0.6170 0.7762 0.082 Uiso 1 1 calc R U H32C H 0.9747 0.6522 0.8501 0.082 Uiso 1 1 calc R U C33 C 0.7965(3) 0.68477(16) 1.2673(3) 0.0545(14) Uani 1 1 d . . H33A H 0.8421 0.6636 1.2907 0.082 Uiso 1 1 calc R U H33B H 0.7920 0.7114 1.3068 0.082 Uiso 1 1 calc R U H33C H 0.8119 0.6956 1.2089 0.082 Uiso 1 1 calc R U C34 C 0.6854(3) 0.81617(19) 1.0649(3) 0.0474(12) Uani 1 1 d . . H34 H 0.6917 0.7867 1.0925 0.057 Uiso 1 1 calc R U C35 C 0.9209(3) 0.83991(14) 0.9069(3) 0.0482(12) Uani 1 1 d . . H35A H 0.9177 0.8383 0.8425 0.072 Uiso 1 1 calc R U H35B H 0.9788 0.8518 0.9270 0.072 Uiso 1 1 calc R U H35C H 0.8749 0.8607 0.9268 0.072 Uiso 1 1 calc R U C36 C 0.9720(3) 0.48637(16) 1.2404(4) 0.0592(14) Uani 1 1 d . . H36A H 0.9465 0.4708 1.1880 0.089 Uiso 1 1 calc R U H36B H 0.9709 0.4653 1.2909 0.089 Uiso 1 1 calc R U H36C H 1.0329 0.4952 1.2303 0.089 Uiso 1 1 calc R U C37 C 0.6812(3) 0.64185(17) 1.3531(3) 0.0515(12) Uani 1 1 d . . H37A H 0.6256 0.6246 1.3480 0.077 Uiso 1 1 calc R U H37B H 0.6743 0.6687 1.3918 0.077 Uiso 1 1 calc R U H37C H 0.7277 0.6216 1.3779 0.077 Uiso 1 1 calc R U C38 C 0.6462(4) 0.8978(3) 1.0725(6) 0.094(3) Uani 1 1 d . . H38 H 0.6259 0.9233 1.1054 0.113 Uiso 1 1 calc R U C39 C 0.6565(3) 0.8547(3) 1.1123(4) 0.075(2) Uani 1 1 d . . H39 H 0.6438 0.8511 1.1724 0.090 Uiso 1 1 calc R U C40 C 0.9515(3) 0.57269(19) 1.3645(3) 0.0622(14) Uani 1 1 d . . H40A H 1.0092 0.5856 1.3520 0.093 Uiso 1 1 calc R U H40B H 0.9579 0.5511 1.4141 0.093 Uiso 1 1 calc R U H40C H 0.9115 0.5979 1.3794 0.093 Uiso 1 1 calc R U C41 C 0.6654(3) 0.90378(18) 0.9847(5) 0.0744(19) Uani 1 1 d . . H41 H 0.6584 0.9334 0.9580 0.089 Uiso 1 1 calc R U C42 C 0.8649(4) 0.63036(18) 0.6157(3) 0.0678(16) Uani 1 1 d . . H42A H 0.8050 0.6289 0.5891 0.102 Uiso 1 1 calc R U H42B H 0.8940 0.6003 0.6088 0.102 Uiso 1 1 calc R U H42C H 0.8982 0.6545 0.5864 0.102 Uiso 1 1 calc R U Si4 Si 0.78650(6) 0.71028(3) 0.86899(6) 0.0197(2) Uani 1 1 d . . Si1 Si 0.80304(6) 0.60090(3) 1.11886(6) 0.0187(2) Uani 1 1 d . . Si6 Si 0.79335(7) 0.74123(4) 0.67026(7) 0.0271(2) Uani 1 1 d . . Si2 Si 1.00032(6) 0.59794(4) 1.12058(7) 0.0271(2) Uani 1 1 d . . Si3 Si 0.90483(7) 0.54074(4) 1.26377(7) 0.0303(3) Uani 1 1 d . . Si5 Si 0.85982(7) 0.64471(4) 0.73769(8) 0.0331(3) Uani 1 1 d . . F1 F 0.82300(18) 0.78083(9) 0.42394(19) 0.0597(7) Uani 1 1 d . . F2 F 0.7197(2) 0.89180(9) 0.33148(19) 0.0657(8) Uani 1 1 d . . F3 F 0.66964(19) 0.80290(11) 0.3447(3) 0.1040(13) Uani 1 1 d . . F4 F 0.8214(2) 0.82250(13) 0.2696(2) 0.0914(11) Uani 1 1 d . . F5 F 0.8777(2) 0.86811(11) 0.4124(3) 0.0937(11) Uani 1 1 d . . F6 F 0.7280(3) 0.85099(14) 0.4887(2) 0.1094(14) Uani 1 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.01968(14) 0.02321(15) 0.02362(15) 0.00375(12) 0.00094(11) 0.00068(11) Sb1 0.03811(16) 0.03191(16) 0.03345(16) 0.00014(12) -0.00294(12) 0.00202(12) N1 0.0189(15) 0.0221(16) 0.0216(16) -0.0019(13) 0.0028(12) -0.0007(12) N2 0.0178(15) 0.0202(16) 0.0250(17) -0.0033(13) 0.0047(13) -0.0015(12) N3 0.0174(15) 0.0241(16) 0.0192(16) -0.0014(13) 0.0014(12) 0.0009(12) N4 0.0183(15) 0.0228(16) 0.0203(16) 0.0020(13) 0.0021(12) 0.0001(12) N5 0.0192(15) 0.0222(16) 0.0241(17) -0.0001(13) -0.0004(12) -0.0012(12) N6 0.0217(16) 0.0294(17) 0.0246(17) -0.0007(14) 0.0046(13) -0.0002(13) C1 0.0215(18) 0.0163(18) 0.0206(19) 0.0034(15) -0.0015(15) 0.0004(15) C2 0.0202(18) 0.0227(19) 0.0209(19) -0.0049(15) 0.0006(15) -0.0016(15) C3 0.0200(19) 0.034(2) 0.033(2) -0.0118(18) -0.0038(16) 0.0046(17) C4 0.025(2) 0.028(2) 0.029(2) -0.0022(17) -0.0016(16) -0.0017(16) C5 0.0252(19) 0.028(2) 0.0138(18) 0.0056(15) 0.0020(15) 0.0038(16) C6 0.0218(19) 0.028(2) 0.028(2) -0.0008(17) -0.0027(16) -0.0033(16) C7 0.0142(17) 0.036(2) 0.025(2) 0.0013(17) 0.0031(15) -0.0021(16) C8 0.018(2) 0.045(3) 0.052(3) 0.002(2) -0.0009(18) 0.0039(18) C9 0.0244(19) 0.025(2) 0.033(2) -0.0140(17) 0.0040(17) -0.0047(16) C10 0.0194(19) 0.041(2) 0.035(2) -0.0024(19) 0.0016(17) -0.0024(17) C11 0.040(2) 0.041(2) 0.026(2) 0.0155(19) 0.0003(18) -0.0036(19) C12 0.026(2) 0.041(2) 0.034(2) 0.0051(19) 0.0013(18) 0.0009(18) C13 0.034(2) 0.055(3) 0.036(3) 0.007(2) 0.012(2) -0.008(2) C14 0.036(2) 0.061(3) 0.035(3) 0.007(2) 0.0048(19) -0.013(2) C15 0.021(2) 0.055(3) 0.052(3) 0.017(2) 0.0106(19) 0.0029(19) C16 0.017(2) 0.055(3) 0.052(3) -0.018(2) 0.0102(19) -0.0082(19) C17 0.0220(19) 0.028(2) 0.030(2) -0.0092(17) -0.0036(16) 0.0040(16) C18 0.033(2) 0.040(3) 0.056(3) -0.025(2) 0.008(2) -0.002(2) C19 0.032(2) 0.053(3) 0.034(2) -0.012(2) -0.0085(19) 0.000(2) C20 0.021(2) 0.038(2) 0.044(3) -0.009(2) -0.0046(18) 0.0050(18) C21 0.027(2) 0.038(2) 0.047(3) 0.006(2) -0.0005(19) -0.0058(18) C22 0.042(2) 0.057(3) 0.029(2) -0.002(2) -0.0020(19) -0.009(2) C23 0.047(3) 0.035(3) 0.055(3) -0.010(2) 0.008(2) -0.001(2) C24 0.036(2) 0.052(3) 0.049(3) 0.025(2) 0.004(2) 0.002(2) C25 0.042(2) 0.032(2) 0.056(3) -0.016(2) 0.007(2) -0.015(2) C26 0.037(2) 0.056(3) 0.050(3) -0.012(2) 0.017(2) -0.004(2) C27 0.035(2) 0.055(3) 0.035(2) -0.013(2) -0.0067(19) -0.003(2) C28 0.039(2) 0.035(3) 0.066(3) -0.013(2) -0.009(2) 0.009(2) C29 0.054(3) 0.033(2) 0.050(3) -0.012(2) -0.013(2) 0.018(2) C30 0.023(2) 0.062(3) 0.077(4) 0.024(3) -0.008(2) 0.002(2) C31 0.025(2) 0.063(3) 0.050(3) -0.017(2) 0.003(2) -0.013(2) C32 0.030(2) 0.043(3) 0.092(4) -0.011(3) 0.011(2) 0.012(2) C33 0.038(3) 0.046(3) 0.080(4) -0.034(3) 0.004(2) -0.006(2) C34 0.028(2) 0.080(4) 0.034(3) -0.020(2) 0.0015(19) 0.000(2) C35 0.034(2) 0.034(3) 0.076(4) 0.009(2) -0.002(2) -0.009(2) C36 0.059(3) 0.043(3) 0.077(4) 0.026(3) 0.019(3) 0.022(2) C37 0.066(3) 0.055(3) 0.034(3) -0.014(2) 0.003(2) 0.005(2) C38 0.035(3) 0.100(6) 0.146(7) -0.095(6) -0.005(4) 0.012(3) C39 0.037(3) 0.133(6) 0.055(4) -0.062(4) 0.004(2) 0.004(3) C40 0.057(3) 0.085(4) 0.042(3) 0.004(3) -0.013(2) -0.004(3) C41 0.044(3) 0.041(3) 0.136(6) -0.039(4) -0.016(3) 0.010(2) C42 0.097(4) 0.057(3) 0.051(3) -0.019(3) 0.022(3) 0.012(3) Si4 0.0164(5) 0.0234(5) 0.0194(5) 0.0017(4) 0.0030(4) 0.0009(4) Si1 0.0157(5) 0.0183(5) 0.0221(5) 0.0006(4) -0.0001(4) 0.0001(4) Si6 0.0231(5) 0.0401(6) 0.0184(6) 0.0026(5) 0.0024(4) -0.0058(5) Si2 0.0178(5) 0.0278(6) 0.0355(6) 0.0010(5) 0.0000(4) 0.0003(4) Si3 0.0277(6) 0.0320(6) 0.0311(6) 0.0083(5) -0.0009(5) 0.0062(5) Si5 0.0306(6) 0.0341(6) 0.0354(6) -0.0082(5) 0.0093(5) 0.0024(5) F1 0.0640(17) 0.0426(15) 0.0715(19) 0.0126(14) -0.0083(14) 0.0120(13) F2 0.091(2) 0.0399(16) 0.0645(19) 0.0059(14) -0.0200(16) 0.0177(15) F3 0.0476(18) 0.067(2) 0.192(4) 0.002(2) -0.045(2) -0.0096(16) F4 0.111(3) 0.105(3) 0.060(2) -0.0007(19) 0.0244(19) 0.029(2) F5 0.067(2) 0.059(2) 0.152(3) -0.009(2) -0.035(2) -0.0077(16) F6 0.146(3) 0.134(3) 0.050(2) 0.009(2) 0.031(2) 0.068(3) 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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 Si4 Ag1 Si1 171.85(3) F3 Sb1 F6 92.8(2) F3 Sb1 F2 90.99(14) F6 Sb1 F2 89.90(14) F3 Sb1 F4 90.79(18) F6 Sb1 F4 176.12(18) F2 Sb1 F4 91.55(14) F3 Sb1 F1 89.33(13) F6 Sb1 F1 90.89(14) F2 Sb1 F1 179.12(13) F4 Sb1 F1 87.62(14) F3 Sb1 F5 177.02(14) F6 Sb1 F5 88.52(19) F2 Sb1 F5 91.69(14) F4 Sb1 F5 87.85(17) F1 Sb1 F5 87.96(13) C1 N1 C17 130.9(3) C1 N1 Si1 91.5(2) C17 N1 Si1 135.4(2) C1 N2 C9 130.5(3) C1 N2 Si1 90.8(2) C9 N2 Si1 134.3(2) C5 N3 C7 132.4(3) C5 N3 Si4 90.4(2) C7 N3 Si4 134.0(2) C5 N4 C6 130.1(3) C5 N4 Si4 90.4(2) C6 N4 Si4 135.6(2) Si1 N5 Si3 125.21(16) Si1 N5 Si2 113.87(16) Si3 N5 Si2 120.91(16) Si4 N6 Si5 115.00(17) Si4 N6 Si6 125.10(18) Si5 N6 Si6 119.15(17) N1 C1 N2 105.1(3) N1 C1 C2 128.2(3) N2 C1 C2 126.7(3) N1 C1 Si1 52.98(16) N2 C1 Si1 53.15(16) C2 C1 Si1 169.7(3) C4 C2 C12 118.7(3) C4 C2 C1 121.5(3) C12 C2 C1 119.7(3) C28 C3 C34 119.9(4) C28 C3 C5 119.9(4) C34 C3 C5 120.2(4) C2 C4 C20 121.0(4) C2 C4 H4 119.5 C20 C4 H4 119.5 N3 C5 N4 106.2(3) N3 C5 C3 127.1(3) N4 C5 C3 126.6(3) N3 C5 Si4 53.81(17) N4 C5 Si4 53.66(17) C3 C5 Si4 168.6(3) N4 C6 C35 110.8(3) N4 C6 C19 111.4(3) C35 C6 C19 111.3(3) N4 C6 C10 105.2(3) C35 C6 C10 108.5(3) C19 C6 C10 109.4(3) N3 C7 C31 105.7(3) N3 C7 C15 109.4(3) C31 C7 C15 110.0(3) N3 C7 C8 112.7(3) C31 C7 C8 109.3(3) C15 C7 C8 109.8(3) C7 C8 H8A 109.5 C7 C8 H8B 109.5 H8A C8 H8B 109.5 C7 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 N2 C9 C27 110.0(3) N2 C9 C25 112.0(3) C27 C9 C25 110.5(3) N2 C9 C18 104.9(3) C27 C9 C18 110.4(3) C25 C9 C18 109.0(3) C6 C10 H10A 109.5 C6 C10 H10B 109.5 H10A C10 H10B 109.5 C6 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 Si6 C11 H11A 109.5 Si6 C11 H11B 109.5 H11A C11 H11B 109.5 Si6 C11 H11C 109.5 H11A C11 H11C 109.5 H11B C11 H11C 109.5 C13 C12 C2 120.4(4) C13 C12 H12 119.8 C2 C12 H12 119.8 C16 C13 C12 120.1(4) C16 C13 H13 120.0 C12 C13 H13 120.0 Si6 C14 H14A 109.5 Si6 C14 H14B 109.5 H14A C14 H14B 109.5 Si6 C14 H14C 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C7 C15 H15A 109.5 C7 C15 H15B 109.5 H15A C15 H15B 109.5 C7 C15 H15C 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C20 C16 C13 120.6(4) C20 C16 H16 119.7 C13 C16 H16 119.7 N1 C17 C29 111.6(3) N1 C17 C33 106.1(3) C29 C17 C33 109.7(4) N1 C17 C37 110.1(3) C29 C17 C37 109.5(3) C33 C17 C37 109.8(3) C9 C18 H18A 109.5 C9 C18 H18B 109.5 H18A C18 H18B 109.5 C9 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 C6 C19 H19A 109.5 C6 C19 H19B 109.5 H19A C19 H19B 109.5 C6 C19 H19C 109.5 H19A C19 H19C 109.5 H19B C19 H19C 109.5 C16 C20 C4 119.2(4) C16 C20 H20 120.4 C4 C20 H20 120.4 Si2 C21 H21A 109.5 Si2 C21 H21B 109.5 H21A C21 H21B 109.5 Si2 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 Si6 C22 H22A 109.5 Si6 C22 H22B 109.5 H22A C22 H22B 109.5 Si6 C22 H22C 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 Si5 C23 H23A 109.5 Si5 C23 H23B 109.5 H23A C23 H23B 109.5 Si5 C23 H23C 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 Si3 C24 H24A 109.5 Si3 C24 H24B 109.5 H24A C24 H24B 109.5 Si3 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C9 C25 H25A 109.5 C9 C25 H25B 109.5 H25A C25 H25B 109.5 C9 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 Si2 C26 H26A 109.5 Si2 C26 H26B 109.5 H26A C26 H26B 109.5 Si2 C26 H26C 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C9 C27 H27A 109.5 C9 C27 H27B 109.5 H27A C27 H27B 109.5 C9 C27 H27C 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C3 C28 C41 119.4(5) C3 C28 H28 120.3 C41 C28 H28 120.3 C17 C29 H29A 109.5 C17 C29 H29B 109.5 H29A C29 H29B 109.5 C17 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 Si2 C30 H30A 109.5 Si2 C30 H30B 109.5 H30A C30 H30B 109.5 Si2 C30 H30C 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 C7 C31 H31A 109.5 C7 C31 H31B 109.5 H31A C31 H31B 109.5 C7 C31 H31C 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 Si5 C32 H32A 109.5 Si5 C32 H32B 109.5 H32A C32 H32B 109.5 Si5 C32 H32C 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 C17 C33 H33A 109.5 C17 C33 H33B 109.5 H33A C33 H33B 109.5 C17 C33 H33C 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 C39 C34 C3 119.2(5) C39 C34 H34 120.4 C3 C34 H34 120.4 C6 C35 H35A 109.5 C6 C35 H35B 109.5 H35A C35 H35B 109.5 C6 C35 H35C 109.5 H35A C35 H35C 109.5 H35B C35 H35C 109.5 Si3 C36 H36A 109.5 Si3 C36 H36B 109.5 H36A C36 H36B 109.5 Si3 C36 H36C 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 C17 C37 H37A 109.5 C17 C37 H37B 109.5 H37A C37 H37B 109.5 C17 C37 H37C 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 C39 C38 C41 120.4(5) C39 C38 H38 119.8 C41 C38 H38 119.8 C38 C39 C34 121.0(6) C38 C39 H39 119.5 C34 C39 H39 119.5 Si3 C40 H40A 109.5 Si3 C40 H40B 109.5 H40A C40 H40B 109.5 Si3 C40 H40C 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 C38 C41 C28 120.1(6) C38 C41 H41 119.9 C28 C41 H41 119.9 Si5 C42 H42A 109.5 Si5 C42 H42B 109.5 H42A C42 H42B 109.5 Si5 C42 H42C 109.5 H42A C42 H42C 109.5 H42B C42 H42C 109.5 N6 Si4 N4 114.19(14) N6 Si4 N3 112.82(14) N4 Si4 N3 71.05(13) N6 Si4 C5 124.55(14) N4 Si4 C5 35.91(12) N3 Si4 C5 35.80(12) N6 Si4 Ag1 124.88(11) N4 Si4 Ag1 110.86(10) N3 Si4 Ag1 110.57(10) C5 Si4 Ag1 110.55(9) N5 Si1 N1 112.54(14) N5 Si1 N2 114.26(14) N1 Si1 N2 70.96(13) N5 Si1 C1 124.04(13) N1 Si1 C1 35.52(12) N2 Si1 C1 36.01(12) N5 Si1 Ag1 122.86(10) N1 Si1 Ag1 113.28(10) N2 Si1 Ag1 111.61(10) C1 Si1 Ag1 113.10(9) N6 Si6 C11 114.14(16) N6 Si6 C22 110.42(18) C11 Si6 C22 105.8(2) N6 Si6 C14 108.90(17) C11 Si6 C14 105.3(2) C22 Si6 C14 112.2(2) N5 Si2 C26 110.42(17) N5 Si2 C21 111.07(16) C26 Si2 C21 110.2(2) N5 Si2 C30 113.61(18) C26 Si2 C30 106.7(2) C21 Si2 C30 104.6(2) N5 Si3 C24 114.42(17) N5 Si3 C40 110.4(2) C24 Si3 C40 105.5(2) N5 Si3 C36 110.53(18) C24 Si3 C36 104.4(2) C40 Si3 C36 111.4(2) N6 Si5 C32 109.01(18) N6 Si5 C23 112.09(17) C32 Si5 C23 109.7(2) N6 Si5 C42 113.4(2) C32 Si5 C42 108.2(2) C23 Si5 C42 104.3(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ag1 Si4 2.4243(12) Ag1 Si1 2.4249(13) Sb1 F3 1.828(3) Sb1 F6 1.837(3) Sb1 F2 1.857(2) Sb1 F4 1.861(3) Sb1 F1 1.870(2) Sb1 F5 1.879(3) N1 C1 1.338(4) N1 C17 1.484(4) N1 Si1 1.839(3) N2 C1 1.354(4) N2 C9 1.479(4) N2 Si1 1.842(3) N3 C5 1.336(4) N3 C7 1.492(4) N3 Si4 1.843(3) N4 C5 1.340(4) N4 C6 1.494(4) N4 Si4 1.840(3) N5 Si1 1.726(3) N5 Si3 1.756(3) N5 Si2 1.780(3) N6 Si4 1.716(3) N6 Si5 1.770(3) N6 Si6 1.772(3) C1 C2 1.485(5) C1 Si1 2.302(3) C2 C4 1.379(5) C2 C12 1.387(5) C3 C28 1.382(6) C3 C34 1.389(6) C3 C5 1.486(5) C4 C20 1.393(5) C4 H4 0.9300 C5 Si4 2.284(4) C6 C35 1.516(5) C6 C19 1.521(5) C6 C10 1.531(5) C7 C31 1.517(5) C7 C15 1.519(5) C7 C8 1.522(5) C8 H8A 0.9600 C8 H8B 0.9600 C8 H8C 0.9600 C9 C27 1.520(5) C9 C25 1.523(5) C9 C18 1.531(5) C10 H10A 0.9600 C10 H10B 0.9600 C10 H10C 0.9600 C11 Si6 1.857(4) C11 H11A 0.9600 C11 H11B 0.9600 C11 H11C 0.9600 C12 C13 1.380(5) C12 H12 0.9300 C13 C16 1.375(6) C13 H13 0.9300 C14 Si6 1.869(4) C14 H14A 0.9600 C14 H14B 0.9600 C14 H14C 0.9600 C15 H15A 0.9600 C15 H15B 0.9600 C15 H15C 0.9600 C16 C20 1.370(6) C16 H16 0.9300 C17 C29 1.520(5) C17 C33 1.526(5) C17 C37 1.532(6) C18 H18A 0.9600 C18 H18B 0.9600 C18 H18C 0.9600 C19 H19A 0.9600 C19 H19B 0.9600 C19 H19C 0.9600 C20 H20 0.9300 C21 Si2 1.861(4) C21 H21A 0.9600 C21 H21B 0.9600 C21 H21C 0.9600 C22 Si6 1.864(4) C22 H22A 0.9600 C22 H22B 0.9600 C22 H22C 0.9600 C23 Si5 1.863(4) C23 H23A 0.9600 C23 H23B 0.9600 C23 H23C 0.9600 C24 Si3 1.855(4) C24 H24A 0.9600 C24 H24B 0.9600 C24 H24C 0.9600 C25 H25A 0.9600 C25 H25B 0.9600 C25 H25C 0.9600 C26 Si2 1.851(4) C26 H26A 0.9600 C26 H26B 0.9600 C26 H26C 0.9600 C27 H27A 0.9600 C27 H27B 0.9600 C27 H27C 0.9600 C28 C41 1.392(7) C28 H28 0.9300 C29 H29A 0.9600 C29 H29B 0.9600 C29 H29C 0.9600 C30 Si2 1.868(4) C30 H30A 0.9600 C30 H30B 0.9600 C30 H30C 0.9600 C31 H31A 0.9600 C31 H31B 0.9600 C31 H31C 0.9600 C32 Si5 1.849(4) C32 H32A 0.9600 C32 H32B 0.9600 C32 H32C 0.9600 C33 H33A 0.9600 C33 H33B 0.9600 C33 H33C 0.9600 C34 C39 1.376(7) C34 H34 0.9300 C35 H35A 0.9600 C35 H35B 0.9600 C35 H35C 0.9600 C36 Si3 1.874(4) C36 H36A 0.9600 C36 H36B 0.9600 C36 H36C 0.9600 C37 H37A 0.9600 C37 H37B 0.9600 C37 H37C 0.9600 C38 C39 1.359(9) C38 C41 1.363(9) C38 H38 0.9300 C39 H39 0.9300 C40 Si3 1.860(5) C40 H40A 0.9600 C40 H40B 0.9600 C40 H40C 0.9600 C41 H41 0.9300 C42 Si5 1.869(5) C42 H42A 0.9600 C42 H42B 0.9600 C42 H42C 0.9600 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.003 0.000 0.000 527 80 ' ' 2 0.010 0.500 0.500 527 80 ' ' loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 1 0 1.547 0 2 0 1.442 1 2 0 1.988 -1 0 1 1.890 1 0 1 1.978 -1 1 1 2.023 0 1 1 1.546 1 1 1 2.105 0 2 1 1.987