# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2008 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _publ_contact_author_name "Paul O'Brien" _publ_contact_author_email PAUL.OBRIEN@MANCHESTER.AC.UK _publ_section_title ; The CVD of silver selenide films from dichalcogenophosphinato and imidodichalcogenodiphosphinatosilver(I) single-source precursors ; loop_ _publ_author_name "Paul O'Brien" 'Mohammad Azad Malik' 'Chinh Q Nguyen' 'Arunkumar Panneerselvam' 'James Raftery' # Attachment 's2860na_cam.cif' data_s2860na _database_code_depnum_ccdc_archive 'CCDC 688750' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H92 Ag3 N3 P6 S3 Se3' _chemical_formula_weight 1493.69 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Se Se -0.0929 2.2259 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4966(10) _cell_length_b 16.6904(19) _cell_length_c 21.628(3) _cell_angle_alpha 90.657(2) _cell_angle_beta 91.134(2) _cell_angle_gamma 90.768(2) _cell_volume 3066.0(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3360 _cell_measurement_theta_min 2.2315 _cell_measurement_theta_max 25.7195 _exptl_crystal_description plate _exptl_crystal_colour white _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_diffrn 1.618 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1504 _exptl_absorpt_coefficient_mu 3.019 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4645 _exptl_absorpt_correction_T_max 0.9149 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26839 _diffrn_reflns_av_R_equivalents 0.0483 _diffrn_reflns_av_sigmaI/netI 0.0857 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 28.36 _reflns_number_total 13971 _reflns_number_gt 10509 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+11.7669P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13971 _refine_ls_number_parameters 582 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.0961 _refine_ls_R_factor_gt 0.0685 _refine_ls_wR_factor_ref 0.1454 _refine_ls_wR_factor_gt 0.1319 _refine_ls_goodness_of_fit_ref 1.129 _refine_ls_restrained_S_all 1.129 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.23909(7) 0.92915(3) 0.20354(3) 0.01888(13) Uani 1 1 d D . . Ag2 Ag 0.39465(7) 0.81049(3) 0.35536(3) 0.01741(13) Uani 1 1 d D . . Ag3 Ag 0.36030(7) 0.70080(3) 0.18068(3) 0.01919(13) Uani 1 1 d D . . C1 C 0.0648(8) 1.1559(4) 0.2176(3) 0.0138(14) Uani 1 1 d . A . H1 H 0.0375 1.1935 0.2519 0.017 Uiso 1 1 calc R . . C2 C -0.0413(9) 1.0824(5) 0.2230(4) 0.0240(18) Uani 1 1 d . . . H2A H -0.1517 1.0985 0.2200 0.036 Uiso 1 1 calc R . . H2B H -0.0216 1.0570 0.2630 0.036 Uiso 1 1 calc R . . H2C H -0.0190 1.0443 0.1896 0.036 Uiso 1 1 calc R . . C3 C 0.0307(10) 1.1990(5) 0.1570(4) 0.030(2) Uani 1 1 d . . . H3A H 0.0700 1.1671 0.1224 0.045 Uiso 1 1 calc R . . H3B H 0.0833 1.2516 0.1580 0.045 Uiso 1 1 calc R . . H3C H -0.0831 1.2059 0.1518 0.045 Uiso 1 1 calc R . . C4 C 0.3827(9) 1.2243(4) 0.2179(3) 0.0195(16) Uani 1 1 d . A . H4 H 0.3468 1.2479 0.1778 0.023 Uiso 1 1 calc R . . C5 C 0.5597(9) 1.2096(5) 0.2141(4) 0.0253(18) Uani 1 1 d . . . H5A H 0.6144 1.2601 0.2051 0.038 Uiso 1 1 calc R . . H5B H 0.5791 1.1704 0.1812 0.038 Uiso 1 1 calc R . . H5C H 0.5987 1.1889 0.2537 0.038 Uiso 1 1 calc R . . C6 C 0.3490(10) 1.2848(5) 0.2694(4) 0.0263(18) Uani 1 1 d . . . H6A H 0.3831 1.2630 0.3093 0.040 Uiso 1 1 calc R . . H6B H 0.2358 1.2952 0.2701 0.040 Uiso 1 1 calc R . . H6C H 0.4066 1.3349 0.2619 0.040 Uiso 1 1 calc R . . C7 C 0.2303(8) 1.0676(4) 0.4182(3) 0.0147(14) Uani 1 1 d . A . H7 H 0.2859 1.1179 0.4324 0.018 Uiso 1 1 calc R . . C8 C 0.0560(9) 1.0871(5) 0.4071(4) 0.0228(17) Uani 1 1 d . . . H8A H -0.0021 1.0380 0.3951 0.034 Uiso 1 1 calc R . . H8B H 0.0465 1.1263 0.3739 0.034 Uiso 1 1 calc R . . H8C H 0.0124 1.1093 0.4451 0.034 Uiso 1 1 calc R . . C9 C 0.2491(9) 1.0052(5) 0.4695(3) 0.0218(17) Uani 1 1 d . . . H9A H 0.2019 1.0254 0.5075 0.033 Uiso 1 1 calc R . . H9B H 0.3612 0.9953 0.4771 0.033 Uiso 1 1 calc R . . H9C H 0.1960 0.9551 0.4565 0.033 Uiso 1 1 calc R . . C10 C 0.5285(8) 1.0197(4) 0.3637(3) 0.0161(15) Uani 1 1 d . A . H10 H 0.5372 0.9769 0.3956 0.019 Uiso 1 1 calc R . . C11 C 0.6140(9) 0.9918(5) 0.3065(4) 0.0257(18) Uani 1 1 d . . . H11A H 0.6029 1.0319 0.2740 0.039 Uiso 1 1 calc R . . H11B H 0.5685 0.9406 0.2919 0.039 Uiso 1 1 calc R . . H11C H 0.7259 0.9850 0.3168 0.039 Uiso 1 1 calc R . . C12 C 0.6017(9) 1.0973(4) 0.3912(4) 0.0205(16) Uani 1 1 d . . . H12A H 0.7144 1.0895 0.3993 0.031 Uiso 1 1 calc R . . H12B H 0.5500 1.1107 0.4300 0.031 Uiso 1 1 calc R . . H12C H 0.5876 1.1410 0.3619 0.031 Uiso 1 1 calc R . . C13 C 0.5992(8) 0.6493(4) 0.4958(3) 0.0165(15) Uani 1 1 d . A . H13 H 0.6516 0.5961 0.4941 0.020 Uiso 1 1 calc R . . C14 C 0.4253(9) 0.6349(5) 0.4792(4) 0.0240(17) Uani 1 1 d . . . H14A H 0.3817 0.5940 0.5064 0.036 Uiso 1 1 calc R . . H14B H 0.4151 0.6165 0.4361 0.036 Uiso 1 1 calc R . . H14C H 0.3678 0.6850 0.4844 0.036 Uiso 1 1 calc R . . C15 C 0.6185(10) 0.6812(5) 0.5624(3) 0.0244(18) Uani 1 1 d . . . H15A H 0.5791 0.7360 0.5649 0.037 Uiso 1 1 calc R . . H15B H 0.7301 0.6810 0.5748 0.037 Uiso 1 1 calc R . . H15C H 0.5586 0.6469 0.5902 0.037 Uiso 1 1 calc R . . C16 C 0.8993(8) 0.7237(5) 0.4663(3) 0.0216(17) Uani 1 1 d . A . H16 H 0.8984 0.7431 0.5102 0.026 Uiso 1 1 calc R . . C17 C 0.9808(10) 0.6431(6) 0.4651(4) 0.033(2) Uani 1 1 d . . . H17A H 0.9853 0.6233 0.4224 0.050 Uiso 1 1 calc R . . H17B H 0.9217 0.6048 0.4899 0.050 Uiso 1 1 calc R . . H17C H 1.0879 0.6494 0.4823 0.050 Uiso 1 1 calc R . . C18 C 0.9888(10) 0.7861(6) 0.4287(4) 0.034(2) Uani 1 1 d . . . H18A H 1.0984 0.7896 0.4435 0.050 Uiso 1 1 calc R . . H18B H 0.9394 0.8385 0.4336 0.050 Uiso 1 1 calc R . . H18C H 0.9859 0.7703 0.3849 0.050 Uiso 1 1 calc R . . C19 C 0.6515(9) 0.5378(4) 0.2968(3) 0.0153(15) Uani 1 1 d . A . H19 H 0.7667 0.5267 0.3001 0.018 Uiso 1 1 calc R . . C20 C 0.5720(9) 0.4910(5) 0.3483(3) 0.0224(17) Uani 1 1 d . . . H20A H 0.4580 0.4988 0.3458 0.034 Uiso 1 1 calc R . . H20B H 0.6125 0.5104 0.3886 0.034 Uiso 1 1 calc R . . H20C H 0.5947 0.4339 0.3436 0.034 Uiso 1 1 calc R . . C21 C 0.5962(9) 0.5099(4) 0.2330(3) 0.0210(16) Uani 1 1 d . . . H21A H 0.6113 0.4520 0.2288 0.032 Uiso 1 1 calc R . . H21B H 0.6572 0.5378 0.2016 0.032 Uiso 1 1 calc R . . H21C H 0.4843 0.5220 0.2272 0.032 Uiso 1 1 calc R . . C22 C 0.7435(8) 0.6956(4) 0.2500(3) 0.0158(15) Uani 1 1 d . A . H22 H 0.6990 0.6786 0.2087 0.019 Uiso 1 1 calc R . . C23 C 0.9163(9) 0.6686(5) 0.2542(4) 0.0245(18) Uani 1 1 d . . . H23A H 0.9776 0.6964 0.2228 0.037 Uiso 1 1 calc R . . H23B H 0.9210 0.6106 0.2469 0.037 Uiso 1 1 calc R . . H23C H 0.9601 0.6816 0.2954 0.037 Uiso 1 1 calc R . . C24 C 0.7331(9) 0.7866(4) 0.2553(4) 0.0226(17) Uani 1 1 d . . . H24A H 0.7733 0.8043 0.2961 0.034 Uiso 1 1 calc R . . H24B H 0.6231 0.8026 0.2503 0.034 Uiso 1 1 calc R . . H24C H 0.7962 0.8114 0.2231 0.034 Uiso 1 1 calc R . . C25 C 0.1544(9) 0.5715(4) 0.0465(3) 0.0182(15) Uani 1 1 d . A . H25 H 0.0754 0.5730 0.0117 0.022 Uiso 1 1 calc R . . C26 C 0.2181(10) 0.4858(5) 0.0484(4) 0.0249(18) Uani 1 1 d . . . H26A H 0.3004 0.4826 0.0807 0.037 Uiso 1 1 calc R . . H26B H 0.2623 0.4720 0.0083 0.037 Uiso 1 1 calc R . . H26C H 0.1323 0.4483 0.0576 0.037 Uiso 1 1 calc R . . C27 C 0.0682(9) 0.5911(4) 0.1046(4) 0.0217(17) Uani 1 1 d . . . H27A H -0.0235 0.5553 0.1079 0.033 Uiso 1 1 calc R . . H27B H 0.0332 0.6468 0.1033 0.033 Uiso 1 1 calc R . . H27C H 0.1386 0.5841 0.1406 0.033 Uiso 1 1 calc R . . C28 C 0.3832(9) 0.6154(4) -0.0470(3) 0.0159(15) Uani 1 1 d . A . H28 H 0.4262 0.5601 -0.0433 0.019 Uiso 1 1 calc R . . C29 C 0.2499(10) 0.6124(5) -0.0961(3) 0.0248(18) Uani 1 1 d . . . H29A H 0.1930 0.6631 -0.0954 0.037 Uiso 1 1 calc R . . H29B H 0.1772 0.5682 -0.0872 0.037 Uiso 1 1 calc R . . H29C H 0.2946 0.6041 -0.1371 0.037 Uiso 1 1 calc R . . C30 C 0.5163(9) 0.6703(5) -0.0665(4) 0.0237(17) Uani 1 1 d . . . H30A H 0.5588 0.6508 -0.1056 0.036 Uiso 1 1 calc R . . H30B H 0.5997 0.6710 -0.0345 0.036 Uiso 1 1 calc R . . H30C H 0.4765 0.7247 -0.0720 0.036 Uiso 1 1 calc R . . C31 C 0.0100(9) 0.8479(5) 0.0196(4) 0.0217(17) Uani 1 1 d . A . H31 H 0.0351 0.8646 -0.0234 0.026 Uiso 1 1 calc R . . C32 C -0.1163(10) 0.7823(5) 0.0140(4) 0.0286(19) Uani 1 1 d . . . H32A H -0.1438 0.7639 0.0553 0.043 Uiso 1 1 calc R . . H32B H -0.0762 0.7372 -0.0102 0.043 Uiso 1 1 calc R . . H32C H -0.2101 0.8036 -0.0068 0.043 Uiso 1 1 calc R . . C33 C -0.0540(9) 0.9220(5) 0.0531(4) 0.0252(18) Uani 1 1 d . . . H33A H -0.1404 0.9445 0.0285 0.038 Uiso 1 1 calc R . . H33B H 0.0304 0.9622 0.0585 0.038 Uiso 1 1 calc R . . H33C H -0.0927 0.9065 0.0937 0.038 Uiso 1 1 calc R . . C34 C 0.3440(9) 0.8886(4) 0.0414(3) 0.0162(15) Uani 1 1 d . A . H34 H 0.3067 0.9404 0.0591 0.019 Uiso 1 1 calc R . . C35 C 0.4977(9) 0.8670(5) 0.0747(4) 0.0248(18) Uani 1 1 d . . . H35A H 0.5351 0.8157 0.0586 0.037 Uiso 1 1 calc R . . H35B H 0.4795 0.8626 0.1192 0.037 Uiso 1 1 calc R . . H35C H 0.5771 0.9089 0.0677 0.037 Uiso 1 1 calc R . . C36 C 0.3697(10) 0.8998(5) -0.0283(4) 0.029(2) Uani 1 1 d . . . H36A H 0.4463 0.9433 -0.0343 0.043 Uiso 1 1 calc R . . H36B H 0.2696 0.9132 -0.0487 0.043 Uiso 1 1 calc R . . H36C H 0.4096 0.8500 -0.0462 0.043 Uiso 1 1 calc R . . C37 C 0.9232(10) 0.3612(5) 0.3267(4) 0.0279(19) Uani 1 1 d . . . C38 C 0.9271(9) 0.3653(5) 0.2632(4) 0.0217(17) Uani 1 1 d . . . H38 H 0.8649 0.3286 0.2389 0.026 Uiso 1 1 calc R . . C39 C 1.0196(10) 0.4219(5) 0.2337(4) 0.0297(19) Uani 1 1 d . . . H39 H 1.0227 0.4225 0.1898 0.036 Uiso 1 1 calc R . . C40 C 1.1067(9) 0.4769(5) 0.2681(4) 0.0264(18) Uani 1 1 d . . . H40 H 1.1708 0.5152 0.2478 0.032 Uiso 1 1 calc R . . C41 C 1.1015(9) 0.4769(5) 0.3324(4) 0.030(2) Uani 1 1 d . . . H41 H 1.1612 0.5151 0.3562 0.036 Uiso 1 1 calc R . . C42 C 1.0075(10) 0.4202(5) 0.3613(4) 0.031(2) Uani 1 1 d . . . H42 H 1.0002 0.4212 0.4050 0.037 Uiso 1 1 calc R . . C43 C 0.8257(10) 0.2990(5) 0.3580(4) 0.035(2) Uani 1 1 d . . . H43A H 0.7199 0.2971 0.3392 0.053 Uiso 1 1 calc R . . H43B H 0.8185 0.3126 0.4021 0.053 Uiso 1 1 calc R . . H43C H 0.8750 0.2465 0.3534 0.053 Uiso 1 1 calc R . . N1 N 0.2984(7) 1.1061(3) 0.2990(3) 0.0146(12) Uani 1 1 d . A . N2 N 0.7046(7) 0.6649(4) 0.3758(3) 0.0147(12) Uani 1 1 d . A . N3 N 0.2324(7) 0.7301(3) 0.0192(3) 0.0127(12) Uani 1 1 d . A . P1 P 0.2718(2) 1.13041(11) 0.22856(8) 0.0128(4) Uani 1 1 d D . . P2 P 0.3186(2) 1.03490(11) 0.34610(8) 0.0122(4) Uani 1 1 d D . . P3 P 0.6945(2) 0.71291(11) 0.43903(8) 0.0140(4) Uani 1 1 d D . . P4 P 0.6287(2) 0.64607(11) 0.30970(8) 0.0131(4) Uani 1 1 d D . . P5 P 0.3102(2) 0.64527(11) 0.02906(8) 0.0130(4) Uani 1 1 d D . . P6 P 0.1928(2) 0.81130(11) 0.05470(8) 0.0123(4) Uani 1 1 d D . . S1 S 0.3366(2) 1.05541(10) 0.15828(7) 0.0123(3) Uani 1 1 d D A . S2 S 0.5922(2) 0.82218(10) 0.44140(8) 0.0158(4) Uani 1 1 d D A . Se1 Se 0.20281(9) 0.91993(5) 0.32106(4) 0.02023(17) Uani 1 1 d D A . Se2 Se 0.37711(9) 0.67331(4) 0.29736(3) 0.01760(16) Uani 1 1 d D A . S3 S 0.490(3) 0.637(3) 0.0917(10) 0.0206(7) Uani 0.459(4) 1 d PD A 1 Se3 Se 0.1400(13) 0.8002(6) 0.1527(5) 0.0145(10) Uani 0.459(4) 1 d PD A 1 Se3S Se 0.5063(11) 0.6305(10) 0.0927(3) 0.0206(7) Uani 0.541(4) 1 d P A 2 S3S S 0.158(3) 0.8072(14) 0.1477(11) 0.0145(10) Uani 0.541(4) 1 d P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0252(3) 0.0156(3) 0.0158(3) -0.0028(2) 0.0014(2) 0.0001(2) Ag2 0.0226(3) 0.0128(3) 0.0170(3) 0.0021(2) 0.0020(2) 0.0028(2) Ag3 0.0257(3) 0.0200(3) 0.0118(3) 0.0011(2) -0.0032(2) -0.0003(2) C1 0.012(3) 0.018(4) 0.012(3) 0.001(3) -0.001(3) 0.002(3) C2 0.016(4) 0.020(4) 0.036(5) 0.007(3) -0.006(3) -0.003(3) C3 0.031(5) 0.037(5) 0.020(4) 0.004(4) -0.008(4) 0.004(4) C4 0.027(4) 0.014(4) 0.018(4) 0.008(3) 0.006(3) -0.001(3) C5 0.021(4) 0.026(4) 0.029(4) 0.007(4) 0.003(3) -0.008(3) C6 0.027(4) 0.013(4) 0.039(5) 0.000(3) -0.005(4) -0.003(3) C7 0.014(3) 0.014(3) 0.016(4) -0.001(3) 0.002(3) -0.003(3) C8 0.020(4) 0.029(4) 0.020(4) -0.002(3) 0.003(3) 0.007(3) C9 0.024(4) 0.028(4) 0.014(4) 0.007(3) 0.008(3) 0.001(3) C10 0.014(4) 0.016(4) 0.018(4) 0.008(3) -0.002(3) 0.000(3) C11 0.018(4) 0.022(4) 0.038(5) 0.001(4) 0.014(4) 0.001(3) C12 0.016(4) 0.020(4) 0.025(4) 0.002(3) -0.002(3) -0.003(3) C13 0.014(4) 0.013(4) 0.023(4) 0.006(3) 0.001(3) -0.004(3) C14 0.022(4) 0.026(4) 0.025(4) 0.008(3) 0.003(3) -0.005(3) C15 0.030(4) 0.031(5) 0.012(4) 0.010(3) 0.000(3) -0.002(4) C16 0.014(4) 0.036(5) 0.015(4) -0.003(3) 0.002(3) -0.008(3) C17 0.020(4) 0.049(6) 0.032(5) 0.003(4) -0.004(4) 0.012(4) C18 0.024(5) 0.046(6) 0.030(5) -0.003(4) 0.007(4) -0.013(4) C19 0.022(4) 0.011(3) 0.013(3) -0.001(3) 0.003(3) 0.005(3) C20 0.031(4) 0.017(4) 0.019(4) 0.000(3) 0.003(3) 0.004(3) C21 0.033(5) 0.016(4) 0.014(4) -0.003(3) 0.000(3) 0.002(3) C22 0.018(4) 0.018(4) 0.011(3) 0.002(3) 0.001(3) -0.005(3) C23 0.020(4) 0.028(4) 0.026(4) 0.001(3) 0.009(3) 0.000(3) C24 0.030(4) 0.010(4) 0.029(4) 0.007(3) 0.008(3) 0.003(3) C25 0.020(4) 0.014(4) 0.021(4) -0.001(3) 0.003(3) -0.003(3) C26 0.028(4) 0.020(4) 0.027(4) -0.001(3) 0.006(3) -0.002(3) C27 0.025(4) 0.015(4) 0.025(4) 0.000(3) 0.004(3) -0.008(3) C28 0.025(4) 0.008(3) 0.015(4) -0.003(3) 0.005(3) 0.002(3) C29 0.041(5) 0.026(4) 0.008(3) 0.000(3) -0.001(3) 0.004(4) C30 0.027(4) 0.020(4) 0.024(4) 0.001(3) 0.010(3) 0.008(3) C31 0.028(4) 0.019(4) 0.018(4) 0.004(3) -0.004(3) 0.007(3) C32 0.027(4) 0.027(5) 0.032(5) 0.001(4) -0.001(4) 0.001(4) C33 0.022(4) 0.017(4) 0.036(5) 0.003(3) 0.001(4) 0.007(3) C34 0.023(4) 0.008(3) 0.018(4) -0.001(3) 0.005(3) 0.000(3) C35 0.025(4) 0.019(4) 0.030(5) -0.001(3) 0.005(3) -0.002(3) C36 0.041(5) 0.020(4) 0.027(4) 0.006(3) 0.025(4) 0.006(4) C37 0.029(5) 0.015(4) 0.040(5) 0.004(4) 0.001(4) 0.008(3) C38 0.019(4) 0.017(4) 0.029(4) -0.002(3) -0.003(3) 0.004(3) C39 0.028(5) 0.028(5) 0.033(5) 0.005(4) 0.002(4) 0.006(4) C40 0.023(4) 0.017(4) 0.039(5) 0.002(4) 0.000(4) 0.001(3) C41 0.017(4) 0.027(5) 0.045(6) -0.008(4) -0.005(4) 0.006(3) C42 0.030(5) 0.039(5) 0.024(4) -0.001(4) -0.004(4) 0.010(4) C43 0.028(5) 0.033(5) 0.046(6) 0.011(4) 0.012(4) 0.006(4) N1 0.020(3) 0.014(3) 0.009(3) 0.000(2) -0.001(2) -0.001(2) N2 0.014(3) 0.018(3) 0.013(3) 0.000(2) -0.001(2) -0.001(2) N3 0.016(3) 0.010(3) 0.012(3) -0.004(2) 0.002(2) 0.002(2) P1 0.0167(9) 0.0119(9) 0.0099(8) 0.0019(7) 0.0011(7) -0.0002(7) P2 0.0124(9) 0.0127(9) 0.0117(9) 0.0022(7) 0.0006(7) 0.0006(7) P3 0.0168(9) 0.0144(9) 0.0108(9) 0.0010(7) -0.0012(7) -0.0022(7) P4 0.0169(9) 0.0115(9) 0.0111(9) 0.0018(7) 0.0012(7) 0.0004(7) P5 0.0156(9) 0.0130(9) 0.0104(9) 0.0002(7) -0.0004(7) 0.0012(7) P6 0.0169(9) 0.0102(9) 0.0098(8) 0.0010(7) 0.0015(7) -0.0003(7) S1 0.0227(9) 0.0072(8) 0.0071(8) -0.0031(6) 0.0067(7) -0.0007(7) S2 0.0312(10) 0.0065(8) 0.0095(8) -0.0017(6) -0.0074(7) 0.0047(7) Se1 0.0249(4) 0.0158(4) 0.0201(4) 0.0012(3) 0.0003(3) 0.0007(3) Se2 0.0212(4) 0.0165(4) 0.0151(4) 0.0002(3) -0.0018(3) 0.0024(3) S3 0.024(2) 0.022(3) 0.0158(6) 0.0002(9) -0.0044(8) 0.0040(14) Se3 0.025(3) 0.0099(19) 0.0085(18) 0.0035(12) 0.0037(14) -0.0070(15) Se3S 0.024(2) 0.022(3) 0.0158(6) 0.0002(9) -0.0044(8) 0.0040(14) S3S 0.025(3) 0.0099(19) 0.0085(18) 0.0035(12) 0.0037(14) -0.0070(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 S3S 2.44(2) . ? Ag1 S1 2.4734(18) . ? Ag1 Se3 2.532(11) . ? Ag1 Se1 2.5725(10) . ? Ag2 S2 2.4854(18) . ? Ag2 Se1 2.5703(10) . ? Ag2 Se2 2.5991(10) . ? Ag3 S3 2.478(17) . ? Ag3 Se2 2.5715(9) . ? Ag3 Se3S 2.572(6) . ? Ag3 S3S 2.58(3) . ? Ag3 Se3 2.586(12) . ? C1 C2 1.519(10) . ? C1 C3 1.526(10) . ? C1 P1 1.827(7) . ? C1 H1 1.0000 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C6 1.529(10) . ? C4 C5 1.531(10) . ? C4 P1 1.837(7) . ? C4 H4 1.0000 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.536(10) . ? C7 C9 1.538(10) . ? C7 P2 1.824(7) . ? C7 H7 1.0000 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.519(10) . ? C10 C12 1.537(10) . ? C10 P2 1.838(7) . ? C10 H10 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.529(10) . ? C13 C15 1.536(10) . ? C13 P3 1.826(7) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.522(11) . ? C16 C18 1.532(11) . ? C16 P3 1.832(7) . ? C16 H16 1.0000 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C21 1.516(10) . ? C19 C20 1.531(10) . ? C19 P4 1.838(7) . ? C19 H19 1.0000 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C24 1.527(10) . ? C22 C23 1.543(10) . ? C22 P4 1.831(7) . ? C22 H22 1.0000 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C27 1.502(10) . ? C25 C26 1.536(10) . ? C25 P5 1.844(7) . ? C25 H25 1.0000 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C30 1.516(10) . ? C28 C29 1.537(10) . ? C28 P5 1.836(7) . ? C28 H28 1.0000 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.525(11) . ? C31 C33 1.537(10) . ? C31 P6 1.830(8) . ? C31 H31 1.0000 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C35 1.528(10) . ? C34 C36 1.541(10) . ? C34 P6 1.837(7) . ? C34 H34 1.0000 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.378(11) . ? C37 C42 1.409(12) . ? C37 C43 1.496(12) . ? C38 C39 1.389(11) . ? C38 H38 0.9500 . ? C39 C40 1.374(12) . ? C39 H39 0.9500 . ? C40 C41 1.393(12) . ? C40 H40 0.9500 . ? C41 C42 1.392(12) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? N1 P2 1.583(6) . ? N1 P1 1.593(6) . ? N2 P3 1.581(6) . ? N2 P4 1.583(6) . ? N3 P5 1.585(6) . ? N3 P6 1.593(6) . ? P1 S1 2.046(2) . ? P2 Se1 2.202(2) . ? P3 S2 2.031(3) . ? P4 Se2 2.203(2) . ? P5 S3 2.031(17) . ? P5 Se3S 2.159(6) . ? P6 S3S 2.04(2) . ? P6 Se3 2.184(10) . ? 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 S3S Ag1 S1 126.9(5) . . ? S3S Ag1 Se3 4.6(7) . . ? S1 Ag1 Se3 130.9(2) . . ? S3S Ag1 Se1 113.2(5) . . ? S1 Ag1 Se1 119.86(5) . . ? Se3 Ag1 Se1 109.0(2) . . ? S2 Ag2 Se1 125.94(5) . . ? S2 Ag2 Se2 116.48(5) . . ? Se1 Ag2 Se2 117.56(3) . . ? S3 Ag3 Se2 131.6(8) . . ? S3 Ag3 Se3S 3.3(7) . . ? Se2 Ag3 Se3S 128.4(2) . . ? S3 Ag3 S3S 113.0(9) . . ? Se2 Ag3 S3S 115.3(5) . . ? Se3S Ag3 S3S 116.2(6) . . ? S3 Ag3 Se3 115.5(7) . . ? Se2 Ag3 Se3 112.3(2) . . ? Se3S Ag3 Se3 118.8(3) . . ? S3S Ag3 Se3 4.9(6) . . ? C2 C1 C3 110.6(6) . . ? C2 C1 P1 111.3(5) . . ? C3 C1 P1 113.4(5) . . ? C2 C1 H1 107.1 . . ? C3 C1 H1 107.1 . . ? P1 C1 H1 107.1 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C6 C4 C5 110.5(7) . . ? C6 C4 P1 111.0(5) . . ? C5 C4 P1 111.5(5) . . ? C6 C4 H4 107.9 . . ? C5 C4 H4 107.9 . . ? P1 C4 H4 107.9 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 C9 110.7(6) . . ? C8 C7 P2 110.2(5) . . ? C9 C7 P2 112.0(5) . . ? C8 C7 H7 107.9 . . ? C9 C7 H7 107.9 . . ? P2 C7 H7 107.9 . . ? 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 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C12 111.8(6) . . ? C11 C10 P2 110.8(5) . . ? C12 C10 P2 109.7(5) . . ? C11 C10 H10 108.1 . . ? C12 C10 H10 108.1 . . ? P2 C10 H10 108.1 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C15 110.6(6) . . ? C14 C13 P3 111.3(5) . . ? C15 C13 P3 113.3(5) . . ? C14 C13 H13 107.1 . . ? C15 C13 H13 107.1 . . ? P3 C13 H13 107.1 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C18 111.4(7) . . ? C17 C16 P3 110.6(6) . . ? C18 C16 P3 111.3(6) . . ? C17 C16 H16 107.8 . . ? C18 C16 H16 107.8 . . ? P3 C16 H16 107.8 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C21 C19 C20 112.3(6) . . ? C21 C19 P4 113.2(5) . . ? C20 C19 P4 110.1(5) . . ? C21 C19 H19 106.9 . . ? C20 C19 H19 106.9 . . ? P4 C19 H19 106.9 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C24 C22 C23 110.8(6) . . ? C24 C22 P4 111.4(5) . . ? C23 C22 P4 109.9(5) . . ? C24 C22 H22 108.2 . . ? C23 C22 H22 108.2 . . ? P4 C22 H22 108.2 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C27 C25 C26 110.9(6) . . ? C27 C25 P5 113.2(5) . . ? C26 C25 P5 111.7(5) . . ? C27 C25 H25 106.9 . . ? C26 C25 H25 106.9 . . ? P5 C25 H25 106.9 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C30 C28 C29 111.1(6) . . ? C30 C28 P5 110.9(5) . . ? C29 C28 P5 111.4(5) . . ? C30 C28 H28 107.7 . . ? C29 C28 H28 107.7 . . ? P5 C28 H28 107.7 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C33 110.6(7) . . ? C32 C31 P6 112.1(5) . . ? C33 C31 P6 113.0(5) . . ? C32 C31 H31 106.9 . . ? C33 C31 H31 106.9 . . ? P6 C31 H31 106.9 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C35 C34 C36 111.0(6) . . ? C35 C34 P6 110.2(5) . . ? C36 C34 P6 110.9(5) . . ? C35 C34 H34 108.2 . . ? C36 C34 H34 108.2 . . ? P6 C34 H34 108.2 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 C42 117.7(8) . . ? C38 C37 C43 121.2(8) . . ? C42 C37 C43 121.0(8) . . ? C37 C38 C39 121.7(8) . . ? C37 C38 H38 119.2 . . ? C39 C38 H38 119.2 . . ? C40 C39 C38 119.9(8) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C39 C40 C41 120.4(8) . . ? C39 C40 H40 119.8 . . ? C41 C40 H40 119.8 . . ? C42 C41 C40 119.0(8) . . ? C42 C41 H41 120.5 . . ? C40 C41 H41 120.5 . . ? C41 C42 C37 121.2(8) . . ? C41 C42 H42 119.4 . . ? C37 C42 H42 119.4 . . ? C37 C43 H43A 109.5 . . ? C37 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C37 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? P2 N1 P1 146.1(4) . . ? P3 N2 P4 147.5(4) . . ? P5 N3 P6 142.2(4) . . ? N1 P1 C1 107.9(3) . . ? N1 P1 C4 106.5(3) . . ? C1 P1 C4 105.6(3) . . ? N1 P1 S1 120.8(2) . . ? C1 P1 S1 109.0(2) . . ? C4 P1 S1 105.9(2) . . ? N1 P2 C7 106.5(3) . . ? N1 P2 C10 110.0(3) . . ? C7 P2 C10 106.4(3) . . ? N1 P2 Se1 117.1(2) . . ? C7 P2 Se1 106.0(2) . . ? C10 P2 Se1 110.2(2) . . ? N2 P3 C13 108.9(3) . . ? N2 P3 C16 104.6(3) . . ? C13 P3 C16 105.2(3) . . ? N2 P3 S2 120.1(2) . . ? C13 P3 S2 108.3(3) . . ? C16 P3 S2 108.8(3) . . ? N2 P4 C22 109.9(3) . . ? N2 P4 C19 105.9(3) . . ? C22 P4 C19 106.1(3) . . ? N2 P4 Se2 116.5(2) . . ? C22 P4 Se2 110.1(2) . . ? C19 P4 Se2 107.7(3) . . ? N3 P5 C28 105.4(3) . . ? N3 P5 C25 108.8(3) . . ? C28 P5 C25 105.4(3) . . ? N3 P5 S3 118.4(13) . . ? C28 P5 S3 108.1(6) . . ? C25 P5 S3 109.9(16) . . ? N3 P5 Se3S 121.3(5) . . ? C28 P5 Se3S 105.4(3) . . ? C25 P5 Se3S 109.3(5) . . ? S3 P5 Se3S 3.2(10) . . ? N3 P6 C31 106.4(3) . . ? N3 P6 C34 111.0(3) . . ? C31 P6 C34 106.4(4) . . ? N3 P6 S3S 118.3(7) . . ? C31 P6 S3S 106.6(8) . . ? C34 P6 S3S 107.4(7) . . ? N3 P6 Se3 116.0(4) . . ? C31 P6 Se3 104.2(4) . . ? C34 P6 Se3 112.0(4) . . ? S3S P6 Se3 4.6(9) . . ? P1 S1 Ag1 97.24(8) . . ? P3 S2 Ag2 102.06(9) . . ? P2 Se1 Ag2 105.95(6) . . ? P2 Se1 Ag1 96.96(6) . . ? Ag2 Se1 Ag1 104.34(3) . . ? P4 Se2 Ag3 101.29(6) . . ? P4 Se2 Ag2 95.08(6) . . ? Ag3 Se2 Ag2 107.97(3) . . ? P5 S3 Ag3 97.9(7) . . ? P6 Se3 Ag1 105.7(3) . . ? P6 Se3 Ag3 97.3(4) . . ? Ag1 Se3 Ag3 102.4(4) . . ? P5 Se3S Ag3 92.0(2) . . ? P6 S3S Ag1 114.0(9) . . ? P6 S3S Ag3 101.1(10) . . ? Ag1 S3S Ag3 105.1(10) . . ? 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 C42 C37 C38 C39 4.6(12) . . . . ? C43 C37 C38 C39 -178.7(7) . . . . ? C37 C38 C39 C40 -1.9(12) . . . . ? C38 C39 C40 C41 -0.7(12) . . . . ? C39 C40 C41 C42 0.3(12) . . . . ? C40 C41 C42 C37 2.5(12) . . . . ? C38 C37 C42 C41 -4.9(12) . . . . ? C43 C37 C42 C41 178.4(7) . . . . ? P2 N1 P1 C1 101.7(8) . . . . ? P2 N1 P1 C4 -145.3(7) . . . . ? P2 N1 P1 S1 -24.6(9) . . . . ? C2 C1 P1 N1 -68.3(6) . . . . ? C3 C1 P1 N1 166.3(5) . . . . ? C2 C1 P1 C4 178.1(5) . . . . ? C3 C1 P1 C4 52.7(6) . . . . ? C2 C1 P1 S1 64.6(5) . . . . ? C3 C1 P1 S1 -60.8(6) . . . . ? C6 C4 P1 N1 -48.0(6) . . . . ? C5 C4 P1 N1 75.7(6) . . . . ? C6 C4 P1 C1 66.6(6) . . . . ? C5 C4 P1 C1 -169.7(5) . . . . ? C6 C4 P1 S1 -177.8(5) . . . . ? C5 C4 P1 S1 -54.1(6) . . . . ? P1 N1 P2 C7 -147.0(7) . . . . ? P1 N1 P2 C10 98.1(8) . . . . ? P1 N1 P2 Se1 -28.7(8) . . . . ? C8 C7 P2 N1 59.1(6) . . . . ? C9 C7 P2 N1 -177.2(5) . . . . ? C8 C7 P2 C10 176.4(5) . . . . ? C9 C7 P2 C10 -59.9(6) . . . . ? C8 C7 P2 Se1 -66.3(5) . . . . ? C9 C7 P2 Se1 57.4(5) . . . . ? C11 C10 P2 N1 -65.2(6) . . . . ? C12 C10 P2 N1 58.7(6) . . . . ? C11 C10 P2 C7 179.8(5) . . . . ? C12 C10 P2 C7 -56.4(6) . . . . ? C11 C10 P2 Se1 65.3(5) . . . . ? C12 C10 P2 Se1 -170.8(4) . . . . ? P4 N2 P3 C13 95.6(8) . . . . ? P4 N2 P3 C16 -152.3(7) . . . . ? P4 N2 P3 S2 -30.0(9) . . . . ? C14 C13 P3 N2 -68.5(6) . . . . ? C15 C13 P3 N2 166.0(5) . . . . ? C14 C13 P3 C16 179.9(5) . . . . ? C15 C13 P3 C16 54.4(6) . . . . ? C14 C13 P3 S2 63.7(6) . . . . ? C15 C13 P3 S2 -61.8(6) . . . . ? C17 C16 P3 N2 -50.4(6) . . . . ? C18 C16 P3 N2 74.0(6) . . . . ? C17 C16 P3 C13 64.3(6) . . . . ? C18 C16 P3 C13 -171.3(6) . . . . ? C17 C16 P3 S2 -179.9(5) . . . . ? C18 C16 P3 S2 -55.5(6) . . . . ? P3 N2 P4 C22 105.6(8) . . . . ? P3 N2 P4 C19 -140.2(7) . . . . ? P3 N2 P4 Se2 -20.5(9) . . . . ? C24 C22 P4 N2 -66.4(6) . . . . ? C23 C22 P4 N2 56.9(6) . . . . ? C24 C22 P4 C19 179.5(5) . . . . ? C23 C22 P4 C19 -57.2(6) . . . . ? C24 C22 P4 Se2 63.3(5) . . . . ? C23 C22 P4 Se2 -173.5(4) . . . . ? C21 C19 P4 N2 -175.5(5) . . . . ? C20 C19 P4 N2 57.9(6) . . . . ? C21 C19 P4 C22 -58.6(6) . . . . ? C20 C19 P4 C22 174.7(5) . . . . ? C21 C19 P4 Se2 59.3(6) . . . . ? C20 C19 P4 Se2 -67.4(5) . . . . ? P6 N3 P5 C28 -152.8(6) . . . . ? P6 N3 P5 C25 94.6(7) . . . . ? P6 N3 P5 S3 -31.7(15) . . . . ? P6 N3 P5 Se3S -33.3(8) . . . . ? C30 C28 P5 N3 66.5(6) . . . . ? C29 C28 P5 N3 -57.9(6) . . . . ? C30 C28 P5 C25 -178.5(5) . . . . ? C29 C28 P5 C25 57.1(6) . . . . ? C30 C28 P5 S3 -61.1(18) . . . . ? C29 C28 P5 S3 174.5(17) . . . . ? C30 C28 P5 Se3S -63.0(7) . . . . ? C29 C28 P5 Se3S 172.7(7) . . . . ? C27 C25 P5 N3 -61.3(6) . . . . ? C26 C25 P5 N3 172.7(5) . . . . ? C27 C25 P5 C28 -174.0(5) . . . . ? C26 C25 P5 C28 60.0(6) . . . . ? C27 C25 P5 S3 69.8(9) . . . . ? C26 C25 P5 S3 -56.2(9) . . . . ? C27 C25 P5 Se3S 73.1(6) . . . . ? C26 C25 P5 Se3S -52.9(6) . . . . ? P5 N3 P6 C31 -147.4(6) . . . . ? P5 N3 P6 C34 97.2(7) . . . . ? P5 N3 P6 S3S -27.6(11) . . . . ? P5 N3 P6 Se3 -32.1(8) . . . . ? C32 C31 P6 N3 48.4(6) . . . . ? C33 C31 P6 N3 174.2(5) . . . . ? C32 C31 P6 C34 166.9(6) . . . . ? C33 C31 P6 C34 -67.4(6) . . . . ? C32 C31 P6 S3S -78.7(9) . . . . ? C33 C31 P6 S3S 47.1(9) . . . . ? C32 C31 P6 Se3 -74.7(6) . . . . ? C33 C31 P6 Se3 51.1(6) . . . . ? C35 C34 P6 N3 -70.2(6) . . . . ? C36 C34 P6 N3 53.1(6) . . . . ? C35 C34 P6 C31 174.4(5) . . . . ? C36 C34 P6 C31 -62.3(6) . . . . ? C35 C34 P6 S3S 60.6(9) . . . . ? C36 C34 P6 S3S -176.1(9) . . . . ? C35 C34 P6 Se3 61.2(6) . . . . ? C36 C34 P6 Se3 -175.5(6) . . . . ? N1 P1 S1 Ag1 42.4(3) . . . . ? C1 P1 S1 Ag1 -83.4(2) . . . . ? C4 P1 S1 Ag1 163.4(3) . . . . ? S3S Ag1 S1 P1 154.4(8) . . . . ? Se3 Ag1 S1 P1 151.4(4) . . . . ? Se1 Ag1 S1 P1 -22.74(10) . . . . ? N2 P3 S2 Ag2 29.6(3) . . . . ? C13 P3 S2 Ag2 -96.2(3) . . . . ? C16 P3 S2 Ag2 149.9(3) . . . . ? Se1 Ag2 S2 P3 179.96(7) . . . . ? Se2 Ag2 S2 P3 1.75(11) . . . . ? N1 P2 Se1 Ag2 141.4(3) . . . . ? C7 P2 Se1 Ag2 -100.0(2) . . . . ? C10 P2 Se1 Ag2 14.7(3) . . . . ? N1 P2 Se1 Ag1 34.3(3) . . . . ? C7 P2 Se1 Ag1 152.9(2) . . . . ? C10 P2 Se1 Ag1 -92.4(2) . . . . ? S2 Ag2 Se1 P2 27.65(9) . . . . ? Se2 Ag2 Se1 P2 -154.16(6) . . . . ? S2 Ag2 Se1 Ag1 129.38(6) . . . . ? Se2 Ag2 Se1 Ag1 -52.43(4) . . . . ? S3S Ag1 Se1 P2 173.3(7) . . . . ? S1 Ag1 Se1 P2 -9.25(8) . . . . ? Se3 Ag1 Se1 P2 175.4(3) . . . . ? S3S Ag1 Se1 Ag2 64.8(7) . . . . ? S1 Ag1 Se1 Ag2 -117.73(6) . . . . ? Se3 Ag1 Se1 Ag2 66.9(3) . . . . ? N2 P4 Se2 Ag3 152.4(3) . . . . ? C22 P4 Se2 Ag3 26.4(3) . . . . ? C19 P4 Se2 Ag3 -89.0(2) . . . . ? N2 P4 Se2 Ag2 42.9(3) . . . . ? C22 P4 Se2 Ag2 -83.1(3) . . . . ? C19 P4 Se2 Ag2 161.6(2) . . . . ? S3 Ag3 Se2 P4 38.1(15) . . . . ? Se3S Ag3 Se2 P4 37.1(5) . . . . ? S3S Ag3 Se2 P4 -146.9(6) . . . . ? Se3 Ag3 Se2 P4 -151.1(2) . . . . ? S3 Ag3 Se2 Ag2 137.3(15) . . . . ? Se3S Ag3 Se2 Ag2 136.3(5) . . . . ? S3S Ag3 Se2 Ag2 -47.7(6) . . . . ? Se3 Ag3 Se2 Ag2 -52.0(2) . . . . ? S2 Ag2 Se2 P4 -32.04(8) . . . . ? Se1 Ag2 Se2 P4 149.60(6) . . . . ? S2 Ag2 Se2 Ag3 -135.65(6) . . . . ? Se1 Ag2 Se2 Ag3 45.98(5) . . . . ? N3 P5 S3 Ag3 52(2) . . . . ? C28 P5 S3 Ag3 171.5(11) . . . . ? C25 P5 S3 Ag3 -74.0(18) . . . . ? Se2 Ag3 S3 P5 144.8(9) . . . . ? S3S Ag3 S3 P5 -30(2) . . . . ? Se3 Ag3 S3 P5 -26(2) . . . . ? N3 P6 Se3 Ag1 147.8(4) . . . . ? C31 P6 Se3 Ag1 -95.6(4) . . . . ? C34 P6 Se3 Ag1 19.0(6) . . . . ? S3S P6 Se3 Ag1 26(13) . . . . ? N3 P6 Se3 Ag3 42.6(4) . . . . ? C31 P6 Se3 Ag3 159.2(3) . . . . ? C34 P6 Se3 Ag3 -86.2(4) . . . . ? S3S P6 Se3 Ag3 -79(13) . . . . ? S3S Ag1 Se3 P6 -21(11) . . . . ? S1 Ag1 Se3 P6 9.5(6) . . . . ? Se1 Ag1 Se3 P6 -175.8(3) . . . . ? S3S Ag1 Se3 Ag3 80(11) . . . . ? S1 Ag1 Se3 Ag3 110.9(3) . . . . ? Se1 Ag1 Se3 Ag3 -74.5(3) . . . . ? S3 Ag3 Se3 P6 -13.2(14) . . . . ? Se2 Ag3 Se3 P6 174.4(2) . . . . ? Se3S Ag3 Se3 P6 -12.9(6) . . . . ? S3S Ag3 Se3 P6 46(9) . . . . ? S3 Ag3 Se3 Ag1 -121.1(14) . . . . ? Se2 Ag3 Se3 Ag1 66.5(3) . . . . ? Se3S Ag3 Se3 Ag1 -120.8(5) . . . . ? S3S Ag3 Se3 Ag1 -61(9) . . . . ? N3 P5 Se3S Ag3 51.4(7) . . . . ? C28 P5 Se3S Ag3 170.8(4) . . . . ? C25 P5 Se3S Ag3 -76.4(5) . . . . ? S3 Ag3 Se3S P5 -19(29) . . . . ? Se2 Ag3 Se3S P5 147.0(2) . . . . ? S3S Ag3 Se3S P5 -29.1(9) . . . . ? Se3 Ag3 Se3S P5 -24.4(8) . . . . ? N3 P6 S3S Ag1 148.4(8) . . . . ? C31 P6 S3S Ag1 -91.9(11) . . . . ? C34 P6 S3S Ag1 21.8(13) . . . . ? Se3 P6 S3S Ag1 -152(14) . . . . ? N3 P6 S3S Ag3 36.1(10) . . . . ? C31 P6 S3S Ag3 155.8(6) . . . . ? C34 P6 S3S Ag3 -90.5(7) . . . . ? Se3 P6 S3S Ag3 96(13) . . . . ? S1 Ag1 S3S P6 4.8(16) . . . . ? Se3 Ag1 S3S P6 156(12) . . . . ? Se1 Ag1 S3S P6 -177.9(9) . . . . ? S1 Ag1 S3S Ag3 114.7(6) . . . . ? Se3 Ag1 S3S Ag3 -94(11) . . . . ? Se1 Ag1 S3S Ag3 -68.1(8) . . . . ? S3 Ag3 S3S P6 -6.2(16) . . . . ? Se2 Ag3 S3S P6 177.9(5) . . . . ? Se3S Ag3 S3S P6 -5.6(11) . . . . ? Se3 Ag3 S3S P6 -128(10) . . . . ? S3 Ag3 S3S Ag1 -125.1(14) . . . . ? Se2 Ag3 S3S Ag1 59.0(8) . . . . ? Se3S Ag3 S3S Ag1 -124.5(7) . . . . ? Se3 Ag3 S3S Ag1 113(10) . . . . ? _diffrn_measured_fraction_theta_max 0.911 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.521 _refine_diff_density_min -1.445 _refine_diff_density_rms 0.180 # Attachment 's2297abs_cam.cif' data_s2297abs _database_code_depnum_ccdc_archive 'CCDC 688751' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _publ_section_exptl_refinement ; The structure was solved by the direct methods. The 2 of the Se/S sites are disordered with the major components refining to values of 0.877,0.893, for S3/Se3, S4/Se4, respectively. The bond lengths to the disordered Se and S from Cu and P were restrained. Restraints were used for the anisotropic thermal parameters of the disordered Se and S atoms. C5 C7 and C8 are disordered over 2 sites each, and restraints were applied to the bond lengths to these atoms. All non-H atoms were refined anisotropically except those of the disordered C atoms. H atoms were included in calculated positions. ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H56 Ag4 P4 S4 Se4' _chemical_formula_weight 1344.13 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.1586(10) _cell_length_b 16.4882(15) _cell_length_c 23.028(2) _cell_angle_alpha 90.00 _cell_angle_beta 101.646(2) _cell_angle_gamma 90.00 _cell_volume 4149.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2664 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 25.73 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.152 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2592 _exptl_absorpt_coefficient_mu 5.741 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3931 _exptl_absorpt_correction_T_max 0.7623 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23647 _diffrn_reflns_av_R_equivalents 0.0572 _diffrn_reflns_av_sigmaI/netI 0.0699 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 26.41 _reflns_number_total 8465 _reflns_number_gt 6378 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8465 _refine_ls_number_parameters 393 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0690 _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.0944 _refine_ls_wR_factor_gt 0.0871 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.16044(4) 0.32245(3) 1.01405(2) 0.01736(12) Uani 1 1 d D . . Ag2 Ag 0.34941(4) 0.18572(3) 1.02836(2) 0.01641(12) Uani 1 1 d D A . Ag3 Ag 0.13984(4) 0.17669(3) 0.92632(2) 0.01741(12) Uani 1 1 d D A . Ag4 Ag 0.32706(4) 0.31713(3) 0.92840(2) 0.01771(13) Uani 1 1 d D A . Se1 Se 0.34438(6) 0.42038(4) 1.01791(3) 0.01664(16) Uani 1 1 d . A . S1 S 0.46401(13) 0.25676(9) 1.11896(7) 0.0121(3) Uani 1 1 d . . . Se2 Se 0.16793(6) 0.08579(4) 1.02283(3) 0.01556(15) Uani 1 1 d . . . S2 S 0.10293(13) 0.26295(9) 1.10497(7) 0.0132(3) Uani 1 1 d . A . Se3 Se 0.48347(10) 0.20015(7) 0.94716(5) 0.0134(3) Uani 0.878(3) 1 d PD A 1 S3 S 0.2258(5) 0.1276(8) 0.8406(3) 0.0135(7) Uani 0.878(3) 1 d PD A 1 Se4 Se -0.01516(8) 0.29484(6) 0.92196(5) 0.0143(3) Uani 0.894(3) 1 d PD A 1 S4 S 0.1964(4) 0.3747(8) 0.8366(4) 0.0154(7) Uani 0.894(3) 1 d PD A 1 S3B S 0.464(2) 0.1947(13) 0.9440(8) 0.0134(3) Uani 0.122(3) 1 d PD A 1 Se3B Se 0.2105(15) 0.127(2) 0.8316(9) 0.0135(7) Uani 0.122(3) 1 d PD A 1 S4B S 0.006(2) 0.3000(12) 0.9192(8) 0.0143(3) Uani 0.106(3) 1 d PD A 1 Se4B Se 0.2076(16) 0.381(3) 0.8310(13) 0.0154(7) Uani 0.106(3) 1 d PD A 1 P1 P 0.47488(14) 0.37386(10) 1.09575(8) 0.0139(4) Uani 1 1 d . A . P2 P 0.07475(14) 0.14393(10) 1.08854(8) 0.0139(4) Uani 1 1 d . A . P3 P 0.40573(14) 0.12331(10) 0.87095(8) 0.0139(4) Uani 1 1 d D . . P4 P 0.02477(14) 0.36957(10) 0.84900(8) 0.0144(4) Uani 1 1 d D . . C1 C 0.6315(5) 0.3974(4) 1.0868(3) 0.0153(14) Uani 1 1 d . . . H1 H 0.6367 0.4569 1.0793 0.018 Uiso 1 1 calc R A . C2 C 0.6621(6) 0.3519(4) 1.0340(3) 0.0201(16) Uani 1 1 d . A . H2A H 0.7460 0.3648 1.0304 0.030 Uiso 1 1 calc R . . H2B H 0.6051 0.3683 0.9977 0.030 Uiso 1 1 calc R . . H2C H 0.6548 0.2934 1.0400 0.030 Uiso 1 1 calc R . . C3 C 0.7225(5) 0.3766(4) 1.1444(3) 0.0227(16) Uani 1 1 d . A . H3A H 0.7065 0.3216 1.1570 0.034 Uiso 1 1 calc R . . H3B H 0.7127 0.4153 1.1755 0.034 Uiso 1 1 calc R . . H3C H 0.8062 0.3798 1.1375 0.034 Uiso 1 1 calc R . . C4 C 0.4499(6) 0.4369(4) 1.1591(3) 0.0164(14) Uani 1 1 d . . . H4 H 0.5097 0.4185 1.1950 0.020 Uiso 1 1 calc R A . C5 C 0.4734(6) 0.5262(4) 1.1506(3) 0.0257(17) Uani 1 1 d . A . H5A H 0.4209 0.5451 1.1137 0.039 Uiso 1 1 calc R . . H5B H 0.5594 0.5341 1.1484 0.039 Uiso 1 1 calc R . . H5C H 0.4549 0.5570 1.1841 0.039 Uiso 1 1 calc R . . C6 C 0.3220(5) 0.4220(4) 1.1707(3) 0.0182(15) Uani 1 1 d . A . H6A H 0.3113 0.4531 1.2055 0.027 Uiso 1 1 calc R . . H6B H 0.3117 0.3641 1.1778 0.027 Uiso 1 1 calc R . . H6C H 0.2609 0.4393 1.1361 0.027 Uiso 1 1 calc R . . C7 C 0.1291(5) 0.0896(4) 1.1589(3) 0.0163(14) Uani 1 1 d . . . H7 H 0.0903 0.1162 1.1895 0.020 Uiso 1 1 calc R A . C8 C 0.2672(5) 0.0981(4) 1.1795(3) 0.0214(16) Uani 1 1 d . A . H8A H 0.2916 0.0769 1.2199 0.032 Uiso 1 1 calc R . . H8B H 0.2901 0.1554 1.1789 0.032 Uiso 1 1 calc R . . H8C H 0.3087 0.0673 1.1529 0.032 Uiso 1 1 calc R . . C9 C 0.0898(6) -0.0001(4) 1.1557(3) 0.0270(17) Uani 1 1 d . A . H9A H 0.1167 -0.0264 1.1224 0.040 Uiso 1 1 calc R . . H9B H 0.0005 -0.0035 1.1500 0.040 Uiso 1 1 calc R . . H9C H 0.1271 -0.0274 1.1927 0.040 Uiso 1 1 calc R . . C10 C -0.0897(5) 0.1220(4) 1.0664(3) 0.0133(14) Uani 1 1 d . . . H10 H -0.1006 0.0618 1.0640 0.016 Uiso 1 1 calc R A . C11 C -0.1556(6) 0.1543(4) 1.1144(3) 0.0227(16) Uani 1 1 d . A . H11A H -0.1306 0.2105 1.1240 0.034 Uiso 1 1 calc R . . H11B H -0.1337 0.1208 1.1502 0.034 Uiso 1 1 calc R . . H11C H -0.2443 0.1522 1.0997 0.034 Uiso 1 1 calc R . . C12 C -0.1445(6) 0.1581(4) 1.0056(3) 0.0221(16) Uani 1 1 d . A . H12A H -0.2314 0.1439 0.9947 0.033 Uiso 1 1 calc R . . H12B H -0.1013 0.1363 0.9760 0.033 Uiso 1 1 calc R . . H12C H -0.1358 0.2172 1.0073 0.033 Uiso 1 1 calc R . . C13 C 0.4509(5) 0.0186(4) 0.8910(3) 0.0171(15) Uani 1 1 d . A . H13 H 0.5410 0.0176 0.9074 0.020 Uiso 1 1 calc R . . C14 C 0.3847(6) -0.0113(4) 0.9389(3) 0.0205(16) Uani 1 1 d . . . H14A H 0.2970 -0.0161 0.9222 0.031 Uiso 1 1 calc R A . H14B H 0.3975 0.0274 0.9719 0.031 Uiso 1 1 calc R . . H14C H 0.4172 -0.0644 0.9533 0.031 Uiso 1 1 calc R . . C15 C 0.4237(6) -0.0369(4) 0.8365(3) 0.0206(16) Uani 1 1 d . . . H15A H 0.4386 -0.0934 0.8490 0.031 Uiso 1 1 calc R A . H15B H 0.4770 -0.0223 0.8091 0.031 Uiso 1 1 calc R . . H15C H 0.3380 -0.0304 0.8165 0.031 Uiso 1 1 calc R . . C16 C 0.4851(5) 0.1541(4) 0.8126(3) 0.0188(15) Uani 1 1 d . A . H16 H 0.4530 0.1190 0.7775 0.023 Uiso 1 1 calc R . . C17 C 0.6228(6) 0.1399(4) 0.8287(3) 0.0266(18) Uani 1 1 d . . . H17A H 0.6586 0.1501 0.7939 0.040 Uiso 1 1 calc R A . H17B H 0.6389 0.0837 0.8418 0.040 Uiso 1 1 calc R . . H17C H 0.6593 0.1769 0.8608 0.040 Uiso 1 1 calc R . . C18 C 0.4552(6) 0.2414(4) 0.7930(3) 0.0257(17) Uani 1 1 d . . . H18A H 0.4933 0.2786 0.8246 0.039 Uiso 1 1 calc R A . H18B H 0.3663 0.2492 0.7848 0.039 Uiso 1 1 calc R . . H18C H 0.4867 0.2526 0.7571 0.039 Uiso 1 1 calc R . . C19 C -0.0734(5) 0.3311(4) 0.7812(3) 0.0181(15) Uani 1 1 d . A . H19 H -0.0591 0.3664 0.7479 0.022 Uiso 1 1 calc R . . C20 C -0.2104(6) 0.3372(4) 0.7826(3) 0.0257(17) Uani 1 1 d . . . H20A H -0.2588 0.3141 0.7461 0.039 Uiso 1 1 calc R A . H20B H -0.2328 0.3943 0.7858 0.039 Uiso 1 1 calc R . . H20C H -0.2269 0.3071 0.8169 0.039 Uiso 1 1 calc R . . C21 C -0.0393(6) 0.2455(4) 0.7670(3) 0.0282(18) Uani 1 1 d . . . H21A H -0.0609 0.2080 0.7963 0.042 Uiso 1 1 calc R A . H21B H 0.0489 0.2427 0.7683 0.042 Uiso 1 1 calc R . . H21C H -0.0839 0.2305 0.7274 0.042 Uiso 1 1 calc R . . C22 C -0.0320(6) 0.4724(4) 0.8610(3) 0.0189(15) Uani 1 1 d . A . H22 H -0.1187 0.4669 0.8659 0.023 Uiso 1 1 calc R . . C23 C -0.0319(6) 0.5267(4) 0.8073(3) 0.0195(15) Uani 1 1 d . . . H23A H -0.0607 0.5810 0.8151 0.029 Uiso 1 1 calc R A . H23B H -0.0863 0.5036 0.7725 0.029 Uiso 1 1 calc R . . H23C H 0.0513 0.5304 0.7999 0.029 Uiso 1 1 calc R . . C24 C 0.0417(6) 0.5089(4) 0.9180(3) 0.0219(16) Uani 1 1 d . . . H24A H 0.1286 0.5099 0.9160 0.033 Uiso 1 1 calc R A . H24B H 0.0304 0.4759 0.9519 0.033 Uiso 1 1 calc R . . H24C H 0.0134 0.5643 0.9227 0.033 Uiso 1 1 calc R . . 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 0.0161(2) 0.0151(3) 0.0204(3) 0.0005(2) 0.0025(2) 0.0017(2) Ag2 0.0150(2) 0.0139(3) 0.0194(3) -0.0008(2) 0.0012(2) -0.00015(19) Ag3 0.0156(3) 0.0163(3) 0.0195(3) -0.0009(2) 0.0019(2) 0.0000(2) Ag4 0.0154(3) 0.0161(3) 0.0208(3) 0.0020(2) 0.0017(2) 0.0009(2) Se1 0.0168(3) 0.0126(3) 0.0186(4) 0.0017(3) -0.0011(3) 0.0006(3) S1 0.0136(8) 0.0071(8) 0.0142(9) 0.0015(6) -0.0008(7) -0.0025(6) Se2 0.0155(3) 0.0130(3) 0.0189(4) -0.0013(3) 0.0050(3) -0.0005(3) S2 0.0130(8) 0.0089(8) 0.0179(9) -0.0035(7) 0.0034(7) -0.0035(6) Se3 0.0102(6) 0.0126(4) 0.0162(4) -0.0020(3) 0.0002(4) -0.0006(4) S3 0.0058(15) 0.0191(8) 0.012(2) -0.002(2) -0.0059(13) 0.0021(17) Se4 0.0110(5) 0.0138(4) 0.0177(4) 0.0038(3) 0.0022(3) 0.0005(3) S4 0.0093(12) 0.019(2) 0.0185(19) 0.0068(11) 0.0043(10) -0.0002(15) S3B 0.0102(6) 0.0126(4) 0.0162(4) -0.0020(3) 0.0002(4) -0.0006(4) Se3B 0.0058(15) 0.0191(8) 0.012(2) -0.002(2) -0.0059(13) 0.0021(17) S4B 0.0110(5) 0.0138(4) 0.0177(4) 0.0038(3) 0.0022(3) 0.0005(3) Se4B 0.0093(12) 0.019(2) 0.0185(19) 0.0068(11) 0.0043(10) -0.0002(15) P1 0.0128(8) 0.0104(8) 0.0177(10) 0.0009(7) 0.0009(7) -0.0012(6) P2 0.0109(8) 0.0133(9) 0.0180(10) -0.0022(7) 0.0045(7) -0.0023(6) P3 0.0120(8) 0.0117(9) 0.0172(10) -0.0007(7) 0.0013(7) 0.0001(6) P4 0.0119(8) 0.0150(9) 0.0155(9) 0.0024(7) 0.0009(7) -0.0001(6) C1 0.016(3) 0.004(3) 0.025(4) -0.005(3) 0.003(3) -0.003(2) C2 0.016(3) 0.024(4) 0.024(4) -0.006(3) 0.012(3) -0.002(3) C3 0.013(3) 0.030(4) 0.022(4) 0.001(3) -0.004(3) 0.003(3) C4 0.019(3) 0.015(3) 0.013(4) -0.001(3) -0.003(3) 0.005(3) C5 0.029(4) 0.016(4) 0.028(4) 0.000(3) -0.005(3) 0.000(3) C6 0.020(3) 0.018(4) 0.017(4) -0.002(3) 0.004(3) 0.001(3) C7 0.011(3) 0.016(4) 0.022(4) 0.000(3) 0.005(3) -0.001(3) C8 0.019(3) 0.028(4) 0.015(4) 0.003(3) -0.002(3) -0.004(3) C9 0.024(4) 0.027(4) 0.031(5) 0.003(3) 0.005(3) -0.007(3) C10 0.008(3) 0.014(3) 0.017(4) -0.002(3) 0.003(3) -0.006(2) C11 0.014(3) 0.026(4) 0.028(4) -0.002(3) 0.005(3) -0.001(3) C12 0.014(3) 0.025(4) 0.027(4) -0.001(3) 0.004(3) 0.001(3) C13 0.009(3) 0.011(3) 0.030(4) 0.000(3) 0.000(3) 0.003(2) C14 0.016(3) 0.016(4) 0.028(4) -0.003(3) 0.001(3) 0.001(3) C15 0.026(4) 0.008(3) 0.027(4) -0.002(3) 0.004(3) 0.000(3) C16 0.014(3) 0.021(4) 0.023(4) -0.003(3) 0.009(3) -0.002(3) C17 0.019(4) 0.024(4) 0.040(5) 0.004(4) 0.015(4) -0.002(3) C18 0.034(4) 0.026(4) 0.019(4) 0.007(3) 0.009(3) 0.003(3) C19 0.014(3) 0.022(4) 0.017(4) 0.003(3) -0.001(3) 0.000(3) C20 0.017(4) 0.025(4) 0.033(5) 0.002(3) 0.000(3) -0.001(3) C21 0.031(4) 0.028(4) 0.021(4) -0.005(3) -0.008(3) 0.004(3) C22 0.014(3) 0.019(4) 0.023(4) -0.002(3) 0.002(3) 0.003(3) C23 0.018(3) 0.012(3) 0.028(4) 0.002(3) 0.003(3) 0.003(3) C24 0.028(4) 0.017(4) 0.023(4) 0.000(3) 0.010(3) 0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 S2 2.5100(17) . ? Ag1 S4B 2.520(19) . ? Ag1 Se1 2.5989(8) . ? Ag1 Se4 2.6203(11) . ? Ag1 Ag4 2.9724(7) . ? Ag1 Ag2 3.0589(7) . ? Ag1 Ag3 3.1181(7) . ? Ag2 S1 2.5065(16) . ? Ag2 S3B 2.536(19) . ? Ag2 Se2 2.5937(8) . ? Ag2 Se3 2.6307(12) . ? Ag2 Ag3 2.9655(7) . ? Ag2 Ag4 3.1345(7) . ? Ag3 S3 2.497(6) . ? Ag3 S4B 2.506(19) . ? Ag3 Se4 2.5934(11) . ? Ag3 Se3B 2.597(17) . ? Ag3 Se2 2.6462(9) . ? Ag3 Ag4 3.1126(7) . ? Ag4 S4 2.500(5) . ? Ag4 S3B 2.514(19) . ? Ag4 Se3 2.5785(12) . ? Ag4 Se4B 2.591(18) . ? Ag4 Se1 2.6502(9) . ? Se1 P1 2.2064(18) . ? S1 P1 2.013(2) . ? Se2 P2 2.2193(18) . ? S2 P2 2.011(2) . ? Se3 P3 2.196(2) . ? S3 P3 1.990(5) . ? Se4 P4 2.200(2) . ? S4 P4 1.995(5) . ? S3B P3 2.048(18) . ? Se3B P3 2.185(16) . ? S4B P4 2.027(18) . ? Se4B P4 2.171(17) . ? P1 C1 1.842(6) . ? P1 C4 1.857(7) . ? P2 C10 1.839(6) . ? P2 C7 1.843(7) . ? P3 C16 1.823(7) . ? P3 C13 1.831(6) . ? P4 C19 1.831(7) . ? P4 C22 1.850(7) . ? C1 C2 1.524(8) . ? C1 C3 1.538(8) . ? C1 H1 1.0000 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C5 1.514(9) . ? C4 C6 1.523(8) . ? C4 H4 1.0000 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.524(8) . ? C7 C9 1.541(9) . ? C7 H7 1.0000 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C12 1.531(9) . ? C10 C11 1.541(9) . ? C10 H10 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.528(9) . ? C13 C15 1.534(9) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.524(8) . ? C16 C18 1.526(9) . ? C16 H16 1.0000 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C21 1.514(9) . ? C19 C20 1.539(8) . ? C19 H19 1.0000 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C24 1.525(9) . ? C22 C23 1.527(9) . ? C22 H22 1.0000 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? 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 S2 Ag1 S4B 114.9(5) . . ? S2 Ag1 Se1 123.19(4) . . ? S4B Ag1 Se1 121.2(5) . . ? S2 Ag1 Se4 109.38(4) . . ? S4B Ag1 Se4 5.7(5) . . ? Se1 Ag1 Se4 126.30(3) . . ? S2 Ag1 Ag4 147.29(4) . . ? S4B Ag1 Ag4 80.2(5) . . ? Se1 Ag1 Ag4 56.33(2) . . ? Se4 Ag1 Ag4 85.62(3) . . ? S2 Ag1 Ag2 84.77(4) . . ? S4B Ag1 Ag2 108.7(5) . . ? Se1 Ag1 Ag2 86.09(2) . . ? Se4 Ag1 Ag2 110.23(3) . . ? Ag4 Ag1 Ag2 62.604(17) . . ? S2 Ag1 Ag3 103.97(4) . . ? S4B Ag1 Ag3 51.5(5) . . ? Se1 Ag1 Ag3 117.09(2) . . ? Se4 Ag1 Ag3 52.87(3) . . ? Ag4 Ag1 Ag3 61.413(17) . . ? Ag2 Ag1 Ag3 57.372(16) . . ? S1 Ag2 S3B 111.0(5) . . ? S1 Ag2 Se2 126.86(4) . . ? S3B Ag2 Se2 120.6(5) . . ? S1 Ag2 Se3 106.35(5) . . ? S3B Ag2 Se3 4.7(5) . . ? Se2 Ag2 Se3 124.95(3) . . ? S1 Ag2 Ag3 150.60(4) . . ? S3B Ag2 Ag3 80.5(5) . . ? Se2 Ag2 Ag3 56.37(2) . . ? Se3 Ag2 Ag3 84.94(3) . . ? S1 Ag2 Ag1 88.28(4) . . ? S3B Ag2 Ag1 108.5(5) . . ? Se2 Ag2 Ag1 87.05(2) . . ? Se3 Ag2 Ag1 109.59(3) . . ? Ag3 Ag2 Ag1 62.318(17) . . ? S1 Ag2 Ag4 103.87(4) . . ? S3B Ag2 Ag4 51.3(5) . . ? Se2 Ag2 Ag4 117.22(2) . . ? Se3 Ag2 Ag4 52.25(3) . . ? Ag3 Ag2 Ag4 61.289(17) . . ? Ag1 Ag2 Ag4 57.347(16) . . ? S3 Ag3 S4B 122.0(5) . . ? S3 Ag3 Se4 124.9(2) . . ? S4B Ag3 Se4 5.8(5) . . ? S3 Ag3 Se3B 4.9(5) . . ? S4B Ag3 Se3B 118.5(8) . . ? Se4 Ag3 Se3B 121.1(7) . . ? S3 Ag3 Se2 118.8(3) . . ? S4B Ag3 Se2 118.8(4) . . ? Se4 Ag3 Se2 115.02(3) . . ? Se3B Ag3 Se2 121.5(8) . . ? S3 Ag3 Ag2 105.99(11) . . ? S4B Ag3 Ag2 112.0(5) . . ? Se4 Ag3 Ag2 113.96(3) . . ? Se3B Ag3 Ag2 110.9(4) . . ? Se2 Ag3 Ag2 54.699(19) . . ? S3 Ag3 Ag4 83.7(3) . . ? S4B Ag3 Ag4 77.6(5) . . ? Se4 Ag3 Ag4 83.23(3) . . ? Se3B Ag3 Ag4 86.0(8) . . ? Se2 Ag3 Ag4 116.30(2) . . ? Ag2 Ag3 Ag4 62.033(16) . . ? S3 Ag3 Ag1 140.5(3) . . ? S4B Ag3 Ag1 51.8(5) . . ? Se4 Ag3 Ag1 53.67(3) . . ? Se3B Ag3 Ag1 142.3(8) . . ? Se2 Ag3 Ag1 84.93(2) . . ? Ag2 Ag3 Ag1 60.311(16) . . ? Ag4 Ag3 Ag1 56.987(16) . . ? S4 Ag4 S3B 131.3(5) . . ? S4 Ag4 Se3 133.2(3) . . ? S3B Ag4 Se3 5.0(6) . . ? S4 Ag4 Se4B 4.6(5) . . ? S3B Ag4 Se4B 130.0(11) . . ? Se3 Ag4 Se4B 131.5(10) . . ? S4 Ag4 Se1 110.6(3) . . ? S3B Ag4 Se1 117.3(4) . . ? Se3 Ag4 Se1 114.18(3) . . ? Se4B Ag4 Se1 110.8(11) . . ? S4 Ag4 Ag1 102.34(16) . . ? S3B Ag4 Ag1 111.9(5) . . ? Se3 Ag4 Ag1 113.81(3) . . ? Se4B Ag4 Ag1 106.3(6) . . ? Se1 Ag4 Ag1 54.70(2) . . ? S4 Ag4 Ag3 89.7(2) . . ? S3B Ag4 Ag3 77.9(6) . . ? Se3 Ag4 Ag3 82.85(3) . . ? Se4B Ag4 Ag3 93.6(8) . . ? Se1 Ag4 Ag3 115.67(2) . . ? Ag1 Ag4 Ag3 61.600(17) . . ? S4 Ag4 Ag2 146.08(19) . . ? S3B Ag4 Ag2 51.9(5) . . ? Se3 Ag4 Ag2 53.77(3) . . ? Se4B Ag4 Ag2 150.2(7) . . ? Se1 Ag4 Ag2 83.70(2) . . ? Ag1 Ag4 Ag2 60.049(16) . . ? Ag3 Ag4 Ag2 56.678(16) . . ? P1 Se1 Ag1 101.48(5) . . ? P1 Se1 Ag4 109.94(5) . . ? Ag1 Se1 Ag4 68.97(2) . . ? P1 S1 Ag2 105.97(8) . . ? P2 Se2 Ag2 99.25(5) . . ? P2 Se2 Ag3 109.61(5) . . ? Ag2 Se2 Ag3 68.93(2) . . ? P2 S2 Ag1 106.32(8) . . ? P3 Se3 Ag4 98.79(6) . . ? P3 Se3 Ag2 109.04(6) . . ? Ag4 Se3 Ag2 73.98(3) . . ? P3 S3 Ag3 104.8(2) . . ? P4 Se4 Ag3 102.36(6) . . ? P4 Se4 Ag1 106.68(6) . . ? Ag3 Se4 Ag1 73.46(3) . . ? P4 S4 Ag4 106.0(2) . . ? P3 S3B Ag4 105.1(9) . . ? P3 S3B Ag2 118.1(10) . . ? Ag4 S3B Ag2 76.7(5) . . ? P3 Se3B Ag3 96.1(6) . . ? P4 S4B Ag3 110.9(9) . . ? P4 S4B Ag1 116.5(10) . . ? Ag3 S4B Ag1 76.7(5) . . ? P4 Se4B Ag4 98.0(7) . . ? C1 P1 C4 105.5(3) . . ? C1 P1 S1 109.9(2) . . ? C4 P1 S1 107.6(2) . . ? C1 P1 Se1 108.7(2) . . ? C4 P1 Se1 105.3(2) . . ? S1 P1 Se1 118.93(9) . . ? C10 P2 C7 106.3(3) . . ? C10 P2 S2 110.7(2) . . ? C7 P2 S2 107.3(2) . . ? C10 P2 Se2 107.8(2) . . ? C7 P2 Se2 105.8(2) . . ? S2 P2 Se2 118.21(9) . . ? C16 P3 C13 107.3(3) . . ? C16 P3 S3 109.7(3) . . ? C13 P3 S3 109.2(4) . . ? C16 P3 S3B 108.9(7) . . ? C13 P3 S3B 108.0(6) . . ? S3 P3 S3B 113.5(6) . . ? C16 P3 Se3B 106.1(8) . . ? C13 P3 Se3B 109.4(11) . . ? S3 P3 Se3B 3.9(6) . . ? S3B P3 Se3B 116.6(8) . . ? C16 P3 Se3 104.8(2) . . ? C13 P3 Se3 107.4(2) . . ? S3 P3 Se3 117.9(2) . . ? S3B P3 Se3 4.9(6) . . ? Se3B P3 Se3 121.0(6) . . ? C19 P4 C22 106.3(3) . . ? C19 P4 S4 108.6(4) . . ? C22 P4 S4 110.5(4) . . ? C19 P4 S4B 110.2(7) . . ? C22 P4 S4B 107.8(6) . . ? S4 P4 S4B 113.2(6) . . ? C19 P4 Se4B 107.0(11) . . ? C22 P4 Se4B 108.1(13) . . ? S4 P4 Se4B 3.8(8) . . ? S4B P4 Se4B 116.9(8) . . ? C19 P4 Se4 106.2(2) . . ? C22 P4 Se4 105.7(2) . . ? S4 P4 Se4 118.78(17) . . ? S4B P4 Se4 5.7(6) . . ? Se4B P4 Se4 122.5(5) . . ? C2 C1 C3 111.3(5) . . ? C2 C1 P1 110.9(4) . . ? C3 C1 P1 109.4(4) . . ? C2 C1 H1 108.4 . . ? C3 C1 H1 108.4 . . ? P1 C1 H1 108.4 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C5 C4 C6 111.8(5) . . ? C5 C4 P1 112.7(5) . . ? C6 C4 P1 110.0(4) . . ? C5 C4 H4 107.3 . . ? C6 C4 H4 107.3 . . ? P1 C4 H4 107.3 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 C9 111.3(5) . . ? C8 C7 P2 111.3(4) . . ? C9 C7 P2 112.6(5) . . ? C8 C7 H7 107.1 . . ? C9 C7 H7 107.1 . . ? P2 C7 H7 107.1 . . ? 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 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C12 C10 C11 111.2(5) . . ? C12 C10 P2 111.6(4) . . ? C11 C10 P2 109.1(4) . . ? C12 C10 H10 108.3 . . ? C11 C10 H10 108.3 . . ? P2 C10 H10 108.3 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C15 110.7(5) . . ? C14 C13 P3 109.7(4) . . ? C15 C13 P3 110.9(5) . . ? C14 C13 H13 108.5 . . ? C15 C13 H13 108.5 . . ? P3 C13 H13 108.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C18 111.5(5) . . ? C17 C16 P3 113.2(5) . . ? C18 C16 P3 111.8(4) . . ? C17 C16 H16 106.6 . . ? C18 C16 H16 106.6 . . ? P3 C16 H16 106.6 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C21 C19 C20 111.1(6) . . ? C21 C19 P4 111.9(4) . . ? C20 C19 P4 112.6(5) . . ? C21 C19 H19 107.0 . . ? C20 C19 H19 107.0 . . ? P4 C19 H19 107.0 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C24 C22 C23 112.1(6) . . ? C24 C22 P4 110.4(4) . . ? C23 C22 P4 111.1(5) . . ? C24 C22 H22 107.7 . . ? C23 C22 H22 107.7 . . ? P4 C22 H22 107.7 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? 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 S2 Ag1 Ag2 S1 -69.97(5) . . . . ? S4B Ag1 Ag2 S1 175.5(5) . . . . ? Se1 Ag1 Ag2 S1 53.90(4) . . . . ? Se4 Ag1 Ag2 S1 -178.72(4) . . . . ? Ag4 Ag1 Ag2 S1 107.71(4) . . . . ? Ag3 Ag1 Ag2 S1 179.76(4) . . . . ? S2 Ag1 Ag2 S3B 178.4(5) . . . . ? S4B Ag1 Ag2 S3B 63.9(7) . . . . ? Se1 Ag1 Ag2 S3B -57.7(5) . . . . ? Se4 Ag1 Ag2 S3B 69.6(5) . . . . ? Ag4 Ag1 Ag2 S3B -3.9(5) . . . . ? Ag3 Ag1 Ag2 S3B 68.1(5) . . . . ? S2 Ag1 Ag2 Se2 57.08(4) . . . . ? S4B Ag1 Ag2 Se2 -57.4(5) . . . . ? Se1 Ag1 Ag2 Se2 -179.05(3) . . . . ? Se4 Ag1 Ag2 Se2 -51.67(3) . . . . ? Ag4 Ag1 Ag2 Se2 -125.24(2) . . . . ? Ag3 Ag1 Ag2 Se2 -53.19(2) . . . . ? S2 Ag1 Ag2 Se3 -176.73(5) . . . . ? S4B Ag1 Ag2 Se3 68.8(5) . . . . ? Se1 Ag1 Ag2 Se3 -52.86(3) . . . . ? Se4 Ag1 Ag2 Se3 74.53(4) . . . . ? Ag4 Ag1 Ag2 Se3 0.95(3) . . . . ? Ag3 Ag1 Ag2 Se3 73.00(3) . . . . ? S2 Ag1 Ag2 Ag3 110.27(4) . . . . ? S4B Ag1 Ag2 Ag3 -4.2(5) . . . . ? Se1 Ag1 Ag2 Ag3 -125.86(2) . . . . ? Se4 Ag1 Ag2 Ag3 1.52(3) . . . . ? Ag4 Ag1 Ag2 Ag3 -72.054(19) . . . . ? S2 Ag1 Ag2 Ag4 -177.68(4) . . . . ? S4B Ag1 Ag2 Ag4 67.8(5) . . . . ? Se1 Ag1 Ag2 Ag4 -53.81(2) . . . . ? Se4 Ag1 Ag2 Ag4 73.58(3) . . . . ? Ag3 Ag1 Ag2 Ag4 72.054(19) . . . . ? S1 Ag2 Ag3 S3 139.1(3) . . . . ? S3B Ag2 Ag3 S3 22.7(6) . . . . ? Se2 Ag2 Ag3 S3 -114.2(3) . . . . ? Se3 Ag2 Ag3 S3 24.3(3) . . . . ? Ag1 Ag2 Ag3 S3 139.6(3) . . . . ? Ag4 Ag2 Ag3 S3 73.6(3) . . . . ? S1 Ag2 Ag3 S4B 3.9(5) . . . . ? S3B Ag2 Ag3 S4B -112.5(7) . . . . ? Se2 Ag2 Ag3 S4B 110.6(5) . . . . ? Se3 Ag2 Ag3 S4B -110.9(5) . . . . ? Ag1 Ag2 Ag3 S4B 4.4(5) . . . . ? Ag4 Ag2 Ag3 S4B -61.6(5) . . . . ? S1 Ag2 Ag3 Se4 -2.07(9) . . . . ? S3B Ag2 Ag3 Se4 -118.4(5) . . . . ? Se2 Ag2 Ag3 Se4 104.63(3) . . . . ? Se3 Ag2 Ag3 Se4 -116.83(4) . . . . ? Ag1 Ag2 Ag3 Se4 -1.58(3) . . . . ? Ag4 Ag2 Ag3 Se4 -67.54(3) . . . . ? S1 Ag2 Ag3 Se3B 138.8(10) . . . . ? S3B Ag2 Ag3 Se3B 22.4(11) . . . . ? Se2 Ag2 Ag3 Se3B -114.5(10) . . . . ? Se3 Ag2 Ag3 Se3B 24.0(10) . . . . ? Ag1 Ag2 Ag3 Se3B 139.3(10) . . . . ? Ag4 Ag2 Ag3 Se3B 73.3(10) . . . . ? S1 Ag2 Ag3 Se2 -106.70(9) . . . . ? S3B Ag2 Ag3 Se2 136.9(5) . . . . ? Se3 Ag2 Ag3 Se2 138.55(3) . . . . ? Ag1 Ag2 Ag3 Se2 -106.21(2) . . . . ? Ag4 Ag2 Ag3 Se2 -172.17(3) . . . . ? S1 Ag2 Ag3 Ag4 65.47(8) . . . . ? S3B Ag2 Ag3 Ag4 -50.9(5) . . . . ? Se2 Ag2 Ag3 Ag4 172.17(3) . . . . ? Se3 Ag2 Ag3 Ag4 -49.28(3) . . . . ? Ag1 Ag2 Ag3 Ag4 65.961(18) . . . . ? S1 Ag2 Ag3 Ag1 -0.49(8) . . . . ? S3B Ag2 Ag3 Ag1 -116.8(5) . . . . ? Se2 Ag2 Ag3 Ag1 106.21(2) . . . . ? Se3 Ag2 Ag3 Ag1 -115.24(3) . . . . ? Ag4 Ag2 Ag3 Ag1 -65.961(18) . . . . ? S2 Ag1 Ag3 S3 -153.1(3) . . . . ? S4B Ag1 Ag3 S3 96.0(7) . . . . ? Se1 Ag1 Ag3 S3 -13.6(3) . . . . ? Se4 Ag1 Ag3 S3 103.0(3) . . . . ? Ag4 Ag1 Ag3 S3 -4.7(3) . . . . ? Ag2 Ag1 Ag3 S3 -78.8(3) . . . . ? S2 Ag1 Ag3 S4B 110.9(6) . . . . ? Se1 Ag1 Ag3 S4B -109.6(6) . . . . ? Se4 Ag1 Ag3 S4B 6.9(7) . . . . ? Ag4 Ag1 Ag3 S4B -100.7(6) . . . . ? Ag2 Ag1 Ag3 S4B -174.9(6) . . . . ? S2 Ag1 Ag3 Se4 103.92(5) . . . . ? S4B Ag1 Ag3 Se4 -6.9(7) . . . . ? Se1 Ag1 Ag3 Se4 -116.54(4) . . . . ? Ag4 Ag1 Ag3 Se4 -107.66(3) . . . . ? Ag2 Ag1 Ag3 Se4 178.21(3) . . . . ? S2 Ag1 Ag3 Se3B -160.5(8) . . . . ? S4B Ag1 Ag3 Se3B 88.7(10) . . . . ? Se1 Ag1 Ag3 Se3B -20.9(8) . . . . ? Se4 Ag1 Ag3 Se3B 95.6(8) . . . . ? Ag4 Ag1 Ag3 Se3B -12.1(8) . . . . ? Ag2 Ag1 Ag3 Se3B -86.2(8) . . . . ? S2 Ag1 Ag3 Se2 -22.40(4) . . . . ? S4B Ag1 Ag3 Se2 -133.3(6) . . . . ? Se1 Ag1 Ag3 Se2 117.14(3) . . . . ? Se4 Ag1 Ag3 Se2 -126.32(3) . . . . ? Ag4 Ag1 Ag3 Se2 126.02(2) . . . . ? Ag2 Ag1 Ag3 Se2 51.88(2) . . . . ? S2 Ag1 Ag3 Ag2 -74.29(4) . . . . ? S4B Ag1 Ag3 Ag2 174.9(6) . . . . ? Se1 Ag1 Ag3 Ag2 65.26(3) . . . . ? Se4 Ag1 Ag3 Ag2 -178.21(3) . . . . ? Ag4 Ag1 Ag3 Ag2 74.137(18) . . . . ? S2 Ag1 Ag3 Ag4 -148.42(4) . . . . ? S4B Ag1 Ag3 Ag4 100.7(6) . . . . ? Se1 Ag1 Ag3 Ag4 -8.88(2) . . . . ? Se4 Ag1 Ag3 Ag4 107.66(3) . . . . ? Ag2 Ag1 Ag3 Ag4 -74.137(19) . . . . ? S2 Ag1 Ag4 S4 153.0(3) . . . . ? S4B Ag1 Ag4 S4 31.6(5) . . . . ? Se1 Ag1 Ag4 S4 -106.7(3) . . . . ? Se4 Ag1 Ag4 S4 33.2(3) . . . . ? Ag2 Ag1 Ag4 S4 148.7(3) . . . . ? Ag3 Ag1 Ag4 S4 82.8(3) . . . . ? S2 Ag1 Ag4 S3B 8.3(5) . . . . ? S4B Ag1 Ag4 S3B -113.1(7) . . . . ? Se1 Ag1 Ag4 S3B 108.7(5) . . . . ? Se4 Ag1 Ag4 S3B -111.4(5) . . . . ? Ag2 Ag1 Ag4 S3B 4.1(5) . . . . ? Ag3 Ag1 Ag4 S3B -61.8(5) . . . . ? S2 Ag1 Ag4 Se3 3.29(9) . . . . ? S4B Ag1 Ag4 Se3 -118.1(5) . . . . ? Se1 Ag1 Ag4 Se3 103.65(4) . . . . ? Se4 Ag1 Ag4 Se3 -116.48(4) . . . . ? Ag2 Ag1 Ag4 Se3 -1.00(3) . . . . ? Ag3 Ag1 Ag4 Se3 -66.84(3) . . . . ? S2 Ag1 Ag4 Se4B 155.4(11) . . . . ? S4B Ag1 Ag4 Se4B 34.0(12) . . . . ? Se1 Ag1 Ag4 Se4B -104.3(11) . . . . ? Se4 Ag1 Ag4 Se4B 35.6(11) . . . . ? Ag2 Ag1 Ag4 Se4B 151.1(11) . . . . ? Ag3 Ag1 Ag4 Se4B 85.2(11) . . . . ? S2 Ag1 Ag4 Se1 -100.37(8) . . . . ? S4B Ag1 Ag4 Se1 138.2(5) . . . . ? Se4 Ag1 Ag4 Se1 139.87(3) . . . . ? Ag2 Ag1 Ag4 Se1 -104.65(2) . . . . ? Ag3 Ag1 Ag4 Se1 -170.49(3) . . . . ? S2 Ag1 Ag4 Ag3 70.13(8) . . . . ? S4B Ag1 Ag4 Ag3 -51.3(4) . . . . ? Se1 Ag1 Ag4 Ag3 170.49(3) . . . . ? Se4 Ag1 Ag4 Ag3 -49.64(3) . . . . ? Ag2 Ag1 Ag4 Ag3 65.846(17) . . . . ? S2 Ag1 Ag4 Ag2 4.28(7) . . . . ? S4B Ag1 Ag4 Ag2 -117.1(4) . . . . ? Se1 Ag1 Ag4 Ag2 104.65(2) . . . . ? Se4 Ag1 Ag4 Ag2 -115.48(3) . . . . ? Ag3 Ag1 Ag4 Ag2 -65.846(18) . . . . ? S3 Ag3 Ag4 S4 72.8(3) . . . . ? S4B Ag3 Ag4 S4 -52.0(5) . . . . ? Se4 Ag3 Ag4 S4 -53.6(3) . . . . ? Se3B Ag3 Ag4 S4 68.4(6) . . . . ? Se2 Ag3 Ag4 S4 -168.2(3) . . . . ? Ag2 Ag3 Ag4 S4 -175.4(3) . . . . ? Ag1 Ag3 Ag4 S4 -104.2(3) . . . . ? S3 Ag3 Ag4 S3B -59.8(5) . . . . ? S4B Ag3 Ag4 S3B 175.5(6) . . . . ? Se4 Ag3 Ag4 S3B 173.9(4) . . . . ? Se3B Ag3 Ag4 S3B -64.1(7) . . . . ? Se2 Ag3 Ag4 S3B 59.3(4) . . . . ? Ag2 Ag3 Ag4 S3B 52.1(4) . . . . ? Ag1 Ag3 Ag4 S3B 123.2(4) . . . . ? S3 Ag3 Ag4 Se3 -60.97(19) . . . . ? S4B Ag3 Ag4 Se3 174.3(4) . . . . ? Se4 Ag3 Ag4 Se3 172.66(4) . . . . ? Se3B Ag3 Ag4 Se3 -65.3(6) . . . . ? Se2 Ag3 Ag4 Se3 58.05(4) . . . . ? Ag2 Ag3 Ag4 Se3 50.93(3) . . . . ? Ag1 Ag3 Ag4 Se3 122.03(3) . . . . ? S3 Ag3 Ag4 Se4B 70.4(9) . . . . ? S4B Ag3 Ag4 Se4B -54.3(10) . . . . ? Se4 Ag3 Ag4 Se4B -56.0(9) . . . . ? Se3B Ag3 Ag4 Se4B 66.1(11) . . . . ? Se2 Ag3 Ag4 Se4B -170.6(9) . . . . ? Ag2 Ag3 Ag4 Se4B -177.7(9) . . . . ? Ag1 Ag3 Ag4 Se4B -106.6(9) . . . . ? S3 Ag3 Ag4 Se1 -174.40(19) . . . . ? S4B Ag3 Ag4 Se1 60.9(4) . . . . ? Se4 Ag3 Ag4 Se1 59.23(3) . . . . ? Se3B Ag3 Ag4 Se1 -178.8(6) . . . . ? Se2 Ag3 Ag4 Se1 -55.38(3) . . . . ? Ag2 Ag3 Ag4 Se1 -62.51(3) . . . . ? Ag1 Ag3 Ag4 Se1 8.60(2) . . . . ? S3 Ag3 Ag4 Ag1 177.00(19) . . . . ? S4B Ag3 Ag4 Ag1 52.3(4) . . . . ? Se4 Ag3 Ag4 Ag1 50.63(3) . . . . ? Se3B Ag3 Ag4 Ag1 172.6(6) . . . . ? Se2 Ag3 Ag4 Ag1 -63.98(3) . . . . ? Ag2 Ag3 Ag4 Ag1 -71.109(19) . . . . ? S3 Ag3 Ag4 Ag2 -111.89(19) . . . . ? S4B Ag3 Ag4 Ag2 123.4(4) . . . . ? Se4 Ag3 Ag4 Ag2 121.73(3) . . . . ? Se3B Ag3 Ag4 Ag2 -116.2(6) . . . . ? Se2 Ag3 Ag4 Ag2 7.13(2) . . . . ? Ag1 Ag3 Ag4 Ag2 71.109(19) . . . . ? S1 Ag2 Ag4 S4 -144.3(5) . . . . ? S3B Ag2 Ag4 S4 109.7(8) . . . . ? Se2 Ag2 Ag4 S4 1.0(5) . . . . ? Se3 Ag2 Ag4 S4 115.6(5) . . . . ? Ag3 Ag2 Ag4 S4 8.4(5) . . . . ? Ag1 Ag2 Ag4 S4 -65.5(5) . . . . ? S1 Ag2 Ag4 S3B 106.0(7) . . . . ? Se2 Ag2 Ag4 S3B -108.7(7) . . . . ? Se3 Ag2 Ag4 S3B 5.9(7) . . . . ? Ag3 Ag2 Ag4 S3B -101.4(7) . . . . ? Ag1 Ag2 Ag4 S3B -175.2(7) . . . . ? S1 Ag2 Ag4 Se3 100.11(5) . . . . ? S3B Ag2 Ag4 Se3 -5.9(7) . . . . ? Se2 Ag2 Ag4 Se3 -114.61(4) . . . . ? Ag3 Ag2 Ag4 Se3 -107.28(3) . . . . ? Ag1 Ag2 Ag4 Se3 178.87(4) . . . . ? S1 Ag2 Ag4 Se4B -148.0(19) . . . . ? S3B Ag2 Ag4 Se4B 106(2) . . . . ? Se2 Ag2 Ag4 Se4B -2.7(19) . . . . ? Se3 Ag2 Ag4 Se4B 111.9(19) . . . . ? Ag3 Ag2 Ag4 Se4B 4.6(19) . . . . ? Ag1 Ag2 Ag4 Se4B -69.2(19) . . . . ? S1 Ag2 Ag4 Se1 -26.16(4) . . . . ? S3B Ag2 Ag4 Se1 -132.2(6) . . . . ? Se2 Ag2 Ag4 Se1 119.12(3) . . . . ? Se3 Ag2 Ag4 Se1 -126.27(4) . . . . ? Ag3 Ag2 Ag4 Se1 126.45(2) . . . . ? Ag1 Ag2 Ag4 Se1 52.60(2) . . . . ? S1 Ag2 Ag4 Ag1 -78.76(4) . . . . ? S3B Ag2 Ag4 Ag1 175.2(6) . . . . ? Se2 Ag2 Ag4 Ag1 66.52(3) . . . . ? Se3 Ag2 Ag4 Ag1 -178.87(4) . . . . ? Ag3 Ag2 Ag4 Ag1 73.852(19) . . . . ? S1 Ag2 Ag4 Ag3 -152.61(4) . . . . ? S3B Ag2 Ag4 Ag3 101.4(6) . . . . ? Se2 Ag2 Ag4 Ag3 -7.33(2) . . . . ? Se3 Ag2 Ag4 Ag3 107.28(3) . . . . ? Ag1 Ag2 Ag4 Ag3 -73.852(19) . . . . ? S2 Ag1 Se1 P1 33.42(7) . . . . ? S4B Ag1 Se1 P1 -157.2(6) . . . . ? Se4 Ag1 Se1 P1 -160.04(6) . . . . ? Ag4 Ag1 Se1 P1 -107.15(5) . . . . ? Ag2 Ag1 Se1 P1 -47.72(5) . . . . ? Ag3 Ag1 Se1 P1 -97.78(5) . . . . ? S2 Ag1 Se1 Ag4 140.57(5) . . . . ? S4B Ag1 Se1 Ag4 -50.1(6) . . . . ? Se4 Ag1 Se1 Ag4 -52.89(4) . . . . ? Ag2 Ag1 Se1 Ag4 59.428(19) . . . . ? Ag3 Ag1 Se1 Ag4 9.37(3) . . . . ? S4 Ag4 Se1 P1 -174.23(13) . . . . ? S3B Ag4 Se1 P1 -3.5(6) . . . . ? Se3 Ag4 Se1 P1 -7.96(6) . . . . ? Se4B Ag4 Se1 P1 -169.3(5) . . . . ? Ag1 Ag4 Se1 P1 95.01(5) . . . . ? Ag3 Ag4 Se1 P1 85.73(5) . . . . ? Ag2 Ag4 Se1 P1 37.51(5) . . . . ? S4 Ag4 Se1 Ag1 90.76(13) . . . . ? S3B Ag4 Se1 Ag1 -98.5(6) . . . . ? Se3 Ag4 Se1 Ag1 -102.97(4) . . . . ? Se4B Ag4 Se1 Ag1 95.7(5) . . . . ? Ag3 Ag4 Se1 Ag1 -9.27(2) . . . . ? Ag2 Ag4 Se1 Ag1 -57.498(18) . . . . ? S3B Ag2 S1 P1 61.8(5) . . . . ? Se2 Ag2 S1 P1 -132.46(7) . . . . ? Se3 Ag2 S1 P1 62.48(8) . . . . ? Ag3 Ag2 S1 P1 -47.01(13) . . . . ? Ag1 Ag2 S1 P1 -47.44(7) . . . . ? Ag4 Ag2 S1 P1 8.26(8) . . . . ? S1 Ag2 Se2 P2 36.45(7) . . . . ? S3B Ag2 Se2 P2 -159.0(5) . . . . ? Se3 Ag2 Se2 P2 -161.12(6) . . . . ? Ag3 Ag2 Se2 P2 -107.56(5) . . . . ? Ag1 Ag2 Se2 P2 -49.18(5) . . . . ? Ag4 Ag2 Se2 P2 -99.83(5) . . . . ? S1 Ag2 Se2 Ag3 144.00(5) . . . . ? S3B Ag2 Se2 Ag3 -51.4(5) . . . . ? Se3 Ag2 Se2 Ag3 -53.56(4) . . . . ? Ag1 Ag2 Se2 Ag3 58.372(19) . . . . ? Ag4 Ag2 Se2 Ag3 7.72(2) . . . . ? S3 Ag3 Se2 P2 -177.6(2) . . . . ? S4B Ag3 Se2 P2 -5.1(6) . . . . ? Se4 Ag3 Se2 P2 -10.01(6) . . . . ? Se3B Ag3 Se2 P2 -172.9(6) . . . . ? Ag2 Ag3 Se2 P2 92.61(5) . . . . ? Ag4 Ag3 Se2 P2 84.89(5) . . . . ? Ag1 Ag3 Se2 P2 35.73(5) . . . . ? S3 Ag3 Se2 Ag2 89.8(2) . . . . ? S4B Ag3 Se2 Ag2 -97.7(6) . . . . ? Se4 Ag3 Se2 Ag2 -102.62(3) . . . . ? Se3B Ag3 Se2 Ag2 94.5(6) . . . . ? Ag4 Ag3 Se2 Ag2 -7.71(2) . . . . ? Ag1 Ag3 Se2 Ag2 -56.874(18) . . . . ? S4B Ag1 S2 P2 56.7(5) . . . . ? Se1 Ag1 S2 P2 -133.34(7) . . . . ? Se4 Ag1 S2 P2 58.13(8) . . . . ? Ag4 Ag1 S2 P2 -55.31(11) . . . . ? Ag2 Ag1 S2 P2 -51.49(7) . . . . ? Ag3 Ag1 S2 P2 3.01(8) . . . . ? S4 Ag4 Se3 P3 -28.9(3) . . . . ? S3B Ag4 Se3 P3 40(5) . . . . ? Se4B Ag4 Se3 P3 -34.7(9) . . . . ? Se1 Ag4 Se3 P3 168.85(6) . . . . ? Ag1 Ag4 Se3 P3 108.47(6) . . . . ? Ag3 Ag4 Se3 P3 53.87(6) . . . . ? Ag2 Ag4 Se3 P3 107.40(6) . . . . ? S4 Ag4 Se3 Ag2 -136.3(2) . . . . ? S3B Ag4 Se3 Ag2 -67(5) . . . . ? Se4B Ag4 Se3 Ag2 -142.1(9) . . . . ? Se1 Ag4 Se3 Ag2 61.45(3) . . . . ? Ag1 Ag4 Se3 Ag2 1.07(3) . . . . ? Ag3 Ag4 Se3 Ag2 -53.53(2) . . . . ? S1 Ag2 Se3 P3 170.94(7) . . . . ? S3B Ag2 Se3 P3 -17(6) . . . . ? Se2 Ag2 Se3 P3 5.52(8) . . . . ? Ag3 Ag2 Se3 P3 -36.74(6) . . . . ? Ag1 Ag2 Se3 P3 -94.97(6) . . . . ? Ag4 Ag2 Se3 P3 -93.96(7) . . . . ? S1 Ag2 Se3 Ag4 -95.10(4) . . . . ? S3B Ag2 Se3 Ag4 77(6) . . . . ? Se2 Ag2 Se3 Ag4 99.48(4) . . . . ? Ag3 Ag2 Se3 Ag4 57.22(2) . . . . ? Ag1 Ag2 Se3 Ag4 -1.01(3) . . . . ? S4B Ag3 S3 P3 124.2(7) . . . . ? Se4 Ag3 S3 P3 130.2(3) . . . . ? Se3B Ag3 S3 P3 171(14) . . . . ? Se2 Ag3 S3 P3 -63.5(5) . . . . ? Ag2 Ag3 S3 P3 -5.4(5) . . . . ? Ag4 Ag3 S3 P3 53.1(4) . . . . ? Ag1 Ag3 S3 P3 57.1(7) . . . . ? S3 Ag3 Se4 P4 -27.0(3) . . . . ? S4B Ag3 Se4 P4 34(4) . . . . ? Se3B Ag3 Se4 P4 -30.8(8) . . . . ? Se2 Ag3 Se4 P4 166.31(5) . . . . ? Ag2 Ag3 Se4 P4 105.68(6) . . . . ? Ag4 Ag3 Se4 P4 50.40(6) . . . . ? Ag1 Ag3 Se4 P4 103.97(6) . . . . ? S3 Ag3 Se4 Ag1 -130.9(3) . . . . ? S4B Ag3 Se4 Ag1 -70(4) . . . . ? Se3B Ag3 Se4 Ag1 -134.7(8) . . . . ? Se2 Ag3 Se4 Ag1 62.34(3) . . . . ? Ag2 Ag3 Se4 Ag1 1.71(3) . . . . ? Ag4 Ag3 Se4 Ag1 -53.58(2) . . . . ? S2 Ag1 Se4 P4 168.59(7) . . . . ? S4B Ag1 Se4 P4 -25(5) . . . . ? Se1 Ag1 Se4 P4 0.50(8) . . . . ? Ag4 Ag1 Se4 P4 -41.23(6) . . . . ? Ag2 Ag1 Se4 P4 -99.89(6) . . . . ? Ag3 Ag1 Se4 P4 -98.28(6) . . . . ? S2 Ag1 Se4 Ag3 -93.13(5) . . . . ? S4B Ag1 Se4 Ag3 73(5) . . . . ? Se1 Ag1 Se4 Ag3 98.78(4) . . . . ? Ag4 Ag1 Se4 Ag3 57.05(2) . . . . ? Ag2 Ag1 Se4 Ag3 -1.61(3) . . . . ? S3B Ag4 S4 P4 117.8(8) . . . . ? Se3 Ag4 S4 P4 124.1(4) . . . . ? Se4B Ag4 S4 P4 -166(19) . . . . ? Se1 Ag4 S4 P4 -73.2(5) . . . . ? Ag1 Ag4 S4 P4 -16.6(6) . . . . ? Ag3 Ag4 S4 P4 44.2(5) . . . . ? Ag2 Ag4 S4 P4 37.3(9) . . . . ? S4 Ag4 S3B P3 -19.7(13) . . . . ? Se3 Ag4 S3B P3 -135(6) . . . . ? Se4B Ag4 S3B P3 -25.6(15) . . . . ? Se1 Ag4 S3B P3 171.9(5) . . . . ? Ag1 Ag4 S3B P3 111.4(7) . . . . ? Ag3 Ag4 S3B P3 59.0(8) . . . . ? Ag2 Ag4 S3B P3 115.9(11) . . . . ? S4 Ag4 S3B Ag2 -135.6(3) . . . . ? Se3 Ag4 S3B Ag2 109(5) . . . . ? Se4B Ag4 S3B Ag2 -141.5(8) . . . . ? Se1 Ag4 S3B Ag2 56.0(6) . . . . ? Ag1 Ag4 S3B Ag2 -4.5(6) . . . . ? Ag3 Ag4 S3B Ag2 -56.9(4) . . . . ? S1 Ag2 S3B P3 168.5(7) . . . . ? Se2 Ag2 S3B P3 1.7(12) . . . . ? Se3 Ag2 S3B P3 160(7) . . . . ? Ag3 Ag2 S3B P3 -39.6(9) . . . . ? Ag1 Ag2 S3B P3 -96.0(9) . . . . ? Ag4 Ag2 S3B P3 -100.3(11) . . . . ? S1 Ag2 S3B Ag4 -91.2(4) . . . . ? Se2 Ag2 S3B Ag4 102.0(4) . . . . ? Se3 Ag2 S3B Ag4 -100(6) . . . . ? Ag3 Ag2 S3B Ag4 60.7(4) . . . . ? Ag1 Ag2 S3B Ag4 4.2(6) . . . . ? S3 Ag3 Se3B P3 -8(13) . . . . ? S4B Ag3 Se3B P3 127.3(11) . . . . ? Se4 Ag3 Se3B P3 133.3(8) . . . . ? Se2 Ag3 Se3B P3 -64.9(14) . . . . ? Ag2 Ag3 Se3B P3 -4.3(15) . . . . ? Ag4 Ag3 Se3B P3 53.7(11) . . . . ? Ag1 Ag3 Se3B P3 63.8(17) . . . . ? S3 Ag3 S4B P4 -18.2(12) . . . . ? Se4 Ag3 S4B P4 -140(5) . . . . ? Se3B Ag3 S4B P4 -22.3(13) . . . . ? Se2 Ag3 S4B P4 169.5(6) . . . . ? Ag2 Ag3 S4B P4 108.8(8) . . . . ? Ag4 Ag3 S4B P4 56.1(8) . . . . ? Ag1 Ag3 S4B P4 113.6(11) . . . . ? S3 Ag3 S4B Ag1 -131.8(3) . . . . ? Se4 Ag3 S4B Ag1 106(5) . . . . ? Se3B Ag3 S4B Ag1 -135.9(7) . . . . ? Se2 Ag3 S4B Ag1 55.9(6) . . . . ? Ag2 Ag3 S4B Ag1 -4.8(6) . . . . ? Ag4 Ag3 S4B Ag1 -57.5(4) . . . . ? S2 Ag1 S4B P4 164.7(7) . . . . ? Se1 Ag1 S4B P4 -5.5(12) . . . . ? Se4 Ag1 S4B P4 151(6) . . . . ? Ag4 Ag1 S4B P4 -45.8(9) . . . . ? Ag2 Ag1 S4B P4 -102.4(9) . . . . ? Ag3 Ag1 S4B P4 -106.9(11) . . . . ? S2 Ag1 S4B Ag3 -88.3(5) . . . . ? Se1 Ag1 S4B Ag3 101.5(4) . . . . ? Se4 Ag1 S4B Ag3 -102(5) . . . . ? Ag4 Ag1 S4B Ag3 61.1(4) . . . . ? Ag2 Ag1 S4B Ag3 4.6(6) . . . . ? S4 Ag4 Se4B P4 12(17) . . . . ? S3B Ag4 Se4B P4 120.1(13) . . . . ? Se3 Ag4 Se4B P4 126.5(10) . . . . ? Se1 Ag4 Se4B P4 -76.5(16) . . . . ? Ag1 Ag4 Se4B P4 -18.7(18) . . . . ? Ag3 Ag4 Se4B P4 42.8(16) . . . . ? Ag2 Ag4 Se4B P4 39(3) . . . . ? Ag2 S1 P1 C1 -105.9(2) . . . . ? Ag2 S1 P1 C4 139.8(2) . . . . ? Ag2 S1 P1 Se1 20.34(12) . . . . ? Ag1 Se1 P1 C1 152.6(2) . . . . ? Ag4 Se1 P1 C1 81.0(2) . . . . ? Ag1 Se1 P1 C4 -94.8(2) . . . . ? Ag4 Se1 P1 C4 -166.4(2) . . . . ? Ag1 Se1 P1 S1 25.77(11) . . . . ? Ag4 Se1 P1 S1 -45.82(11) . . . . ? Ag1 S2 P2 C10 -100.0(2) . . . . ? Ag1 S2 P2 C7 144.4(2) . . . . ? Ag1 S2 P2 Se2 24.97(11) . . . . ? Ag2 Se2 P2 C10 150.2(2) . . . . ? Ag3 Se2 P2 C10 79.3(2) . . . . ? Ag2 Se2 P2 C7 -96.4(2) . . . . ? Ag3 Se2 P2 C7 -167.2(2) . . . . ? Ag2 Se2 P2 S2 23.78(10) . . . . ? Ag3 Se2 P2 S2 -47.03(11) . . . . ? Ag3 S3 P3 C16 -143.0(4) . . . . ? Ag3 S3 P3 C13 99.6(5) . . . . ? Ag3 S3 P3 S3B -20.9(9) . . . . ? Ag3 S3 P3 Se3B -167(21) . . . . ? Ag3 S3 P3 Se3 -23.2(6) . . . . ? Ag4 S3B P3 C16 87.3(8) . . . . ? Ag2 S3B P3 C16 170.2(7) . . . . ? Ag4 S3B P3 C13 -156.4(6) . . . . ? Ag2 S3B P3 C13 -73.6(9) . . . . ? Ag4 S3B P3 S3 -35.1(10) . . . . ? Ag2 S3B P3 S3 47.7(11) . . . . ? Ag4 S3B P3 Se3B -32.7(15) . . . . ? Ag2 S3B P3 Se3B 50.1(16) . . . . ? Ag4 S3B P3 Se3 120(8) . . . . ? Ag2 S3B P3 Se3 -157(8) . . . . ? Ag3 Se3B P3 C16 -144.4(8) . . . . ? Ag3 Se3B P3 C13 100.1(10) . . . . ? Ag3 Se3B P3 S3 12(20) . . . . ? Ag3 Se3B P3 S3B -22.8(17) . . . . ? Ag3 Se3B P3 Se3 -25.4(16) . . . . ? Ag4 Se3 P3 C16 92.5(2) . . . . ? Ag2 Se3 P3 C16 168.5(2) . . . . ? Ag4 Se3 P3 C13 -153.5(2) . . . . ? Ag2 Se3 P3 C13 -77.5(2) . . . . ? Ag4 Se3 P3 S3 -29.8(4) . . . . ? Ag2 Se3 P3 S3 46.2(4) . . . . ? Ag4 Se3 P3 S3B -55(7) . . . . ? Ag2 Se3 P3 S3B 21(7) . . . . ? Ag4 Se3 P3 Se3B -27.1(11) . . . . ? Ag2 Se3 P3 Se3B 48.9(11) . . . . ? Ag4 S4 P4 C19 -135.4(4) . . . . ? Ag4 S4 P4 C22 108.4(5) . . . . ? Ag4 S4 P4 S4B -12.7(9) . . . . ? Ag4 S4 P4 Se4B 160(27) . . . . ? Ag4 S4 P4 Se4 -14.0(7) . . . . ? Ag3 S4B P4 C19 83.3(8) . . . . ? Ag1 S4B P4 C19 168.4(7) . . . . ? Ag3 S4B P4 C22 -161.1(6) . . . . ? Ag1 S4B P4 C22 -76.0(9) . . . . ? Ag3 S4B P4 S4 -38.5(11) . . . . ? Ag1 S4B P4 S4 46.6(11) . . . . ? Ag3 S4B P4 Se4B -39.1(18) . . . . ? Ag1 S4B P4 Se4B 46.1(19) . . . . ? Ag3 S4B P4 Se4 130(7) . . . . ? Ag1 S4B P4 Se4 -145(7) . . . . ? Ag4 Se4B P4 C19 -135.1(11) . . . . ? Ag4 Se4B P4 C22 110.7(12) . . . . ? Ag4 Se4B P4 S4 -19(25) . . . . ? Ag4 Se4B P4 S4B -11(2) . . . . ? Ag4 Se4B P4 Se4 -12(2) . . . . ? Ag3 Se4 P4 C19 89.6(2) . . . . ? Ag1 Se4 P4 C19 165.8(2) . . . . ? Ag3 Se4 P4 C22 -157.8(2) . . . . ? Ag1 Se4 P4 C22 -81.6(2) . . . . ? Ag3 Se4 P4 S4 -33.0(5) . . . . ? Ag1 Se4 P4 S4 43.2(5) . . . . ? Ag3 Se4 P4 S4B -45(6) . . . . ? Ag1 Se4 P4 S4B 31(6) . . . . ? Ag3 Se4 P4 Se4B -33.5(16) . . . . ? Ag1 Se4 P4 Se4B 42.7(16) . . . . ? C4 P1 C1 C2 -177.5(5) . . . . ? S1 P1 C1 C2 66.8(5) . . . . ? Se1 P1 C1 C2 -65.0(5) . . . . ? C4 P1 C1 C3 59.3(5) . . . . ? S1 P1 C1 C3 -56.4(5) . . . . ? Se1 P1 C1 C3 171.8(4) . . . . ? C1 P1 C4 C5 54.6(5) . . . . ? S1 P1 C4 C5 171.9(4) . . . . ? Se1 P1 C4 C5 -60.3(5) . . . . ? C1 P1 C4 C6 -179.8(4) . . . . ? S1 P1 C4 C6 -62.5(5) . . . . ? Se1 P1 C4 C6 65.3(4) . . . . ? C10 P2 C7 C8 175.8(5) . . . . ? S2 P2 C7 C8 -65.8(5) . . . . ? Se2 P2 C7 C8 61.3(5) . . . . ? C10 P2 C7 C9 50.0(5) . . . . ? S2 P2 C7 C9 168.5(4) . . . . ? Se2 P2 C7 C9 -64.4(5) . . . . ? C7 P2 C10 C12 -175.3(5) . . . . ? S2 P2 C10 C12 68.5(5) . . . . ? Se2 P2 C10 C12 -62.2(5) . . . . ? C7 P2 C10 C11 61.4(5) . . . . ? S2 P2 C10 C11 -54.8(5) . . . . ? Se2 P2 C10 C11 174.5(4) . . . . ? C16 P3 C13 C14 -178.7(4) . . . . ? S3 P3 C13 C14 -59.8(5) . . . . ? S3B P3 C13 C14 64.0(8) . . . . ? Se3B P3 C13 C14 -63.9(7) . . . . ? Se3 P3 C13 C14 69.1(4) . . . . ? C16 P3 C13 C15 -56.1(5) . . . . ? S3 P3 C13 C15 62.8(5) . . . . ? S3B P3 C13 C15 -173.4(7) . . . . ? Se3B P3 C13 C15 58.7(7) . . . . ? Se3 P3 C13 C15 -168.3(4) . . . . ? C13 P3 C16 C17 -52.3(6) . . . . ? S3 P3 C16 C17 -170.9(5) . . . . ? S3B P3 C16 C17 64.3(8) . . . . ? Se3B P3 C16 C17 -169.3(10) . . . . ? Se3 P3 C16 C17 61.6(5) . . . . ? C13 P3 C16 C18 -179.2(5) . . . . ? S3 P3 C16 C18 62.2(6) . . . . ? S3B P3 C16 C18 -62.5(8) . . . . ? Se3B P3 C16 C18 63.8(11) . . . . ? Se3 P3 C16 C18 -65.3(5) . . . . ? C22 P4 C19 C21 -178.2(5) . . . . ? S4 P4 C19 C21 62.9(6) . . . . ? S4B P4 C19 C21 -61.6(8) . . . . ? Se4B P4 C19 C21 66.5(12) . . . . ? Se4 P4 C19 C21 -65.9(5) . . . . ? C22 P4 C19 C20 -52.2(5) . . . . ? S4 P4 C19 C20 -171.1(5) . . . . ? S4B P4 C19 C20 64.4(8) . . . . ? Se4B P4 C19 C20 -167.6(11) . . . . ? Se4 P4 C19 C20 60.0(5) . . . . ? C19 P4 C22 C24 178.2(5) . . . . ? S4 P4 C22 C24 -64.2(5) . . . . ? S4B P4 C22 C24 60.0(8) . . . . ? Se4B P4 C22 C24 -67.3(9) . . . . ? Se4 P4 C22 C24 65.6(5) . . . . ? C19 P4 C22 C23 -56.8(5) . . . . ? S4 P4 C22 C23 60.9(5) . . . . ? S4B P4 C22 C23 -174.9(7) . . . . ? Se4B P4 C22 C23 57.8(9) . . . . ? Se4 P4 C22 C23 -169.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 26.41 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.978 _refine_diff_density_min -0.889 _refine_diff_density_rms 0.184