# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Dr Jagadese Vittal' _publ_contact_author_address ; Department of Chemistry National University of Singapore 3 Science Drive 3 117543 SINGAPORE ; _publ_contact_author_email CHMJJV@NUS.EDU.SG _publ_section_title ; Shape and size control of Ag2Se nanocrystals from single precursor [(Ph3P)3Ag2(SeC{O}Ph)2] ; loop_ _publ_author_name 'Jagadese Vittal' 'Chris Boothroyd' 'Meng Tack Ng' data_ng14 _database_code_depnum_ccdc_archive 'CCDC 265722' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C69.25 H57.25 Ag2 N0.25 O2.25 P3 Se2' _chemical_formula_weight 1395.47 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' O O 0.0106 0.0060 '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' 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' N N 0.0061 0.0033 '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 12.8425(5) _cell_length_b 22.6356(9) _cell_length_c 23.9270(9) _cell_angle_alpha 109.3830(10) _cell_angle_beta 96.1830(10) _cell_angle_gamma 104.8590(10) _cell_volume 6198.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 7736 _cell_measurement_theta_min 2156 _cell_measurement_theta_max 23.89 _exptl_crystal_description 'square block' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.495 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2798 _exptl_absorpt_coefficient_mu 1.928 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.3098 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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 ? _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47077 _diffrn_reflns_av_R_equivalents 0.0338 _diffrn_reflns_av_sigmaI/netI 0.0887 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 29.61 _reflns_number_total 30598 _reflns_number_gt 17772 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, 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^)+(0.0566P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 30598 _refine_ls_number_parameters 1407 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.1067 _refine_ls_R_factor_gt 0.0533 _refine_ls_wR_factor_ref 0.1388 _refine_ls_wR_factor_gt 0.1201 _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 0.001 _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 0.28034(3) 0.484301(16) 0.236924(15) 0.03801(9) Uani 1 1 d . . . Ag2 Ag 0.39480(3) 0.378758(18) 0.234553(16) 0.04432(10) Uani 1 1 d . . . Se1 Se 0.49964(4) 0.49334(2) 0.23379(2) 0.04420(12) Uani 1 1 d . . . Se2 Se 0.18793(4) 0.35967(2) 0.24242(2) 0.04204(12) Uani 1 1 d . . . O1 O 0.4719(3) 0.41092(18) 0.11433(18) 0.0728(11) Uani 1 1 d . . . O2 O 0.2969(3) 0.3732(2) 0.35404(16) 0.0687(11) Uani 1 1 d . . . P1 P 0.31761(9) 0.58655(6) 0.32675(5) 0.0348(3) Uani 1 1 d . . . P2 P 0.14403(9) 0.45340(6) 0.14336(5) 0.0345(3) Uani 1 1 d . . . P3 P 0.50555(10) 0.31456(6) 0.25977(6) 0.0409(3) Uani 1 1 d . . . C1 C 0.5090(4) 0.4677(2) 0.1498(2) 0.0486(12) Uani 1 1 d . . . C2 C 0.2136(4) 0.3758(2) 0.3282(2) 0.0442(11) Uani 1 1 d . . . C11 C 0.5678(4) 0.5214(2) 0.1297(2) 0.0415(11) Uani 1 1 d . . . C12 C 0.6096(4) 0.5870(2) 0.1685(2) 0.0522(13) Uani 1 1 d . . . H12 H 0.6017 0.5991 0.2089 0.063 Uiso 1 1 calc R . . C13 C 0.6627(4) 0.6346(3) 0.1483(3) 0.0600(15) Uani 1 1 d . . . H13 H 0.6898 0.6790 0.1749 0.072 Uiso 1 1 calc R . . C14 C 0.6758(4) 0.6173(3) 0.0902(3) 0.0602(15) Uani 1 1 d . . . H14 H 0.7118 0.6499 0.0764 0.072 Uiso 1 1 calc R . . C15 C 0.6368(5) 0.5529(3) 0.0515(3) 0.0662(16) Uani 1 1 d . . . H15 H 0.6466 0.5412 0.0113 0.079 Uiso 1 1 calc R . . C16 C 0.5827(4) 0.5046(3) 0.0713(2) 0.0575(14) Uani 1 1 d . . . H16 H 0.5562 0.4603 0.0446 0.069 Uiso 1 1 calc R . . C21 C 0.1275(4) 0.3927(2) 0.3608(2) 0.0445(11) Uani 1 1 d . . . C22 C 0.1379(5) 0.3973(3) 0.4195(3) 0.0687(16) Uani 1 1 d . . . H22 H 0.1974 0.3879 0.4374 0.082 Uiso 1 1 calc R . . C23 C 0.0602(6) 0.4160(3) 0.4541(3) 0.083(2) Uani 1 1 d . . . H23 H 0.0696 0.4204 0.4949 0.099 Uiso 1 1 calc R . . C24 C -0.0251(5) 0.4271(3) 0.4284(3) 0.0756(18) Uani 1 1 d . . . H24 H -0.0763 0.4396 0.4513 0.091 Uiso 1 1 calc R . . C25 C -0.0404(6) 0.4206(3) 0.3688(3) 0.088(2) Uani 1 1 d . . . H25 H -0.1032 0.4267 0.3504 0.106 Uiso 1 1 calc R . . C26 C 0.0371(5) 0.4051(3) 0.3363(3) 0.0733(18) Uani 1 1 d . . . H26 H 0.0282 0.4028 0.2960 0.088 Uiso 1 1 calc R . . C1A C 0.0134(3) 0.4659(2) 0.15869(18) 0.0362(10) Uani 1 1 d . . . C2A C -0.0164(4) 0.5188(2) 0.1541(2) 0.0448(11) Uani 1 1 d . . . H2A H 0.0298 0.5485 0.1409 0.054 Uiso 1 1 calc R . . C3A C -0.1145(5) 0.5286(3) 0.1691(2) 0.0583(14) Uani 1 1 d . . . H3A H -0.1351 0.5642 0.1650 0.070 Uiso 1 1 calc R . . C4A C -0.1811(4) 0.4857(3) 0.1899(2) 0.0605(15) Uani 1 1 d . . . H4A H -0.2474 0.4919 0.1998 0.073 Uiso 1 1 calc R . . C5A C -0.1506(4) 0.4346(3) 0.1960(2) 0.0574(14) Uani 1 1 d . . . H5A H -0.1955 0.4059 0.2108 0.069 Uiso 1 1 calc R . . C6A C -0.0548(4) 0.4242(2) 0.1806(2) 0.0450(11) Uani 1 1 d . . . H6A H -0.0351 0.3885 0.1850 0.054 Uiso 1 1 calc R . . C1B C 0.1820(4) 0.4984(2) 0.09445(19) 0.0396(11) Uani 1 1 d . . . C2B C 0.1215(4) 0.4802(3) 0.0369(2) 0.0550(14) Uani 1 1 d . . . H2B H 0.0564 0.4442 0.0229 0.066 Uiso 1 1 calc R . . C3B C 0.1528(5) 0.5126(3) -0.0003(2) 0.0690(17) Uani 1 1 d . . . H3B H 0.1104 0.4986 -0.0396 0.083 Uiso 1 1 calc R . . C4B C 0.2463(5) 0.5655(3) 0.0197(3) 0.0676(16) Uani 1 1 d . . . H4B H 0.2673 0.5886 -0.0056 0.081 Uiso 1 1 calc R . . C5B C 0.3103(5) 0.5854(3) 0.0769(3) 0.0699(17) Uani 1 1 d . . . H5B H 0.3751 0.6215 0.0906 0.084 Uiso 1 1 calc R . . C6B C 0.2776(4) 0.5511(2) 0.1137(2) 0.0548(14) Uani 1 1 d . . . H6B H 0.3212 0.5640 0.1525 0.066 Uiso 1 1 calc R . . C1C C 0.1055(4) 0.3675(2) 0.09102(19) 0.0394(10) Uani 1 1 d . . . C2C C 0.1904(4) 0.3402(2) 0.0813(2) 0.0511(13) Uani 1 1 d . . . H2C H 0.2626 0.3643 0.1038 0.061 Uiso 1 1 calc R . . C3C C 0.1680(6) 0.2775(3) 0.0385(3) 0.0715(17) Uani 1 1 d . . . H3C H 0.2256 0.2591 0.0319 0.086 Uiso 1 1 calc R . . C4C C 0.0634(6) 0.2415(3) 0.0053(3) 0.0737(18) Uani 1 1 d . . . H4C H 0.0493 0.1989 -0.0237 0.088 Uiso 1 1 calc R . . C5C C -0.0197(5) 0.2683(3) 0.0149(2) 0.0676(16) Uani 1 1 d . . . H5C H -0.0917 0.2437 -0.0075 0.081 Uiso 1 1 calc R . . C6C C -0.0001(4) 0.3310(2) 0.0571(2) 0.0496(12) Uani 1 1 d . . . H6C H -0.0583 0.3489 0.0628 0.060 Uiso 1 1 calc R . . C1D C 0.2007(4) 0.5978(2) 0.36089(19) 0.0360(10) Uani 1 1 d . . . C2D C 0.0969(4) 0.5691(3) 0.3234(2) 0.0585(14) Uani 1 1 d . . . H2D H 0.0885 0.5424 0.2826 0.070 Uiso 1 1 calc R . . C3D C 0.0046(5) 0.5795(3) 0.3458(3) 0.0731(17) Uani 1 1 d . . . H3D H -0.0654 0.5599 0.3199 0.088 Uiso 1 1 calc R . . C4D C 0.0148(4) 0.6173(3) 0.4040(2) 0.0598(14) Uani 1 1 d . . . H4D H -0.0477 0.6242 0.4189 0.072 Uiso 1 1 calc R . . C5D C 0.1180(5) 0.6458(3) 0.4418(2) 0.0653(16) Uani 1 1 d . . . H5D H 0.1254 0.6723 0.4826 0.078 Uiso 1 1 calc R . . C6D C 0.2091(4) 0.6363(3) 0.4209(2) 0.0578(14) Uani 1 1 d . . . H6D H 0.2785 0.6560 0.4474 0.069 Uiso 1 1 calc R . . C1E C 0.3703(4) 0.6624(2) 0.31291(19) 0.0393(10) Uani 1 1 d . . . C2E C 0.3467(5) 0.7196(2) 0.3411(3) 0.0616(15) Uani 1 1 d . . . H2E H 0.2986 0.7204 0.3681 0.074 Uiso 1 1 calc R . . C3E C 0.3924(5) 0.7761(3) 0.3304(3) 0.0714(17) Uani 1 1 d . . . H3E H 0.3753 0.8148 0.3501 0.086 Uiso 1 1 calc R . . C4E C 0.4618(5) 0.7759(3) 0.2916(2) 0.0609(15) Uani 1 1 d . . . H4E H 0.4948 0.8148 0.2855 0.073 Uiso 1 1 calc R . . C5E C 0.4839(5) 0.7196(3) 0.2615(3) 0.0700(17) Uani 1 1 d . . . H5E H 0.5295 0.7190 0.2333 0.084 Uiso 1 1 calc R . . C6E C 0.4390(4) 0.6626(2) 0.2725(2) 0.0553(14) Uani 1 1 d . . . H6E H 0.4557 0.6240 0.2522 0.066 Uiso 1 1 calc R . . C1F C 0.4216(4) 0.5947(3) 0.3891(2) 0.0440(11) Uani 1 1 d . . . C2F C 0.4307(4) 0.5377(3) 0.3949(2) 0.0587(14) Uani 1 1 d . . . H2F H 0.3858 0.4966 0.3662 0.070 Uiso 1 1 calc R . . C3F C 0.5051(6) 0.5403(4) 0.4424(3) 0.082(2) Uani 1 1 d . . . H3F H 0.5106 0.5013 0.4467 0.098 Uiso 1 1 calc R . . C4F C 0.5715(6) 0.6012(5) 0.4836(3) 0.106(3) Uani 1 1 d . . . H4F H 0.6222 0.6034 0.5162 0.127 Uiso 1 1 calc R . . C5F C 0.5644(5) 0.6580(4) 0.4776(3) 0.092(2) Uani 1 1 d . . . H5F H 0.6110 0.6989 0.5057 0.111 Uiso 1 1 calc R . . C6F C 0.4904(4) 0.6558(3) 0.4310(2) 0.0624(15) Uani 1 1 d . . . H6F H 0.4855 0.6950 0.4271 0.075 Uiso 1 1 calc R . . C1G C 0.6111(4) 0.2959(2) 0.2181(2) 0.0402(11) Uani 1 1 d . . . C2G C 0.5943(4) 0.2861(3) 0.1579(2) 0.0540(13) Uani 1 1 d . . . H2G H 0.5325 0.2932 0.1396 0.065 Uiso 1 1 calc R . . C3G C 0.6677(5) 0.2660(3) 0.1241(2) 0.0673(16) Uani 1 1 d . . . H3G H 0.6542 0.2583 0.0824 0.081 Uiso 1 1 calc R . . C4G C 0.7604(5) 0.2571(3) 0.1499(3) 0.0633(15) Uani 1 1 d . . . H4G H 0.8098 0.2433 0.1262 0.076 Uiso 1 1 calc R . . C5G C 0.7799(4) 0.2683(3) 0.2093(3) 0.0593(14) Uani 1 1 d . . . H5G H 0.8437 0.2629 0.2273 0.071 Uiso 1 1 calc R . . C6G C 0.7061(4) 0.2879(2) 0.2443(2) 0.0519(13) Uani 1 1 d . . . H6G H 0.7205 0.2958 0.2860 0.062 Uiso 1 1 calc R . . C1H C 0.5829(4) 0.3609(2) 0.3370(2) 0.0469(12) Uani 1 1 d . . . C2H C 0.5797(5) 0.3367(4) 0.3820(3) 0.081(2) Uani 1 1 d . . . H2H H 0.5363 0.2932 0.3736 0.098 Uiso 1 1 calc R . . C3H C 0.6398(6) 0.3757(5) 0.4401(3) 0.113(3) Uani 1 1 d . . . H3H H 0.6367 0.3581 0.4706 0.135 Uiso 1 1 calc R . . C4H C 0.7021(6) 0.4377(5) 0.4539(3) 0.099(3) Uani 1 1 d . . . H4H H 0.7423 0.4636 0.4936 0.118 Uiso 1 1 calc R . . C5H C 0.7065(6) 0.4629(3) 0.4093(4) 0.096(2) Uani 1 1 d . . . H5H H 0.7509 0.5064 0.4184 0.115 Uiso 1 1 calc R . . C6H C 0.6453(5) 0.4248(3) 0.3500(3) 0.0705(17) Uani 1 1 d . . . H6H H 0.6471 0.4427 0.3197 0.085 Uiso 1 1 calc R . . C1I C 0.4287(4) 0.2350(2) 0.2589(2) 0.0461(12) Uani 1 1 d . . . C2I C 0.3277(5) 0.2271(3) 0.2726(3) 0.087(2) Uani 1 1 d . . . H2I H 0.3009 0.2634 0.2843 0.105 Uiso 1 1 calc R . . C3I C 0.2626(5) 0.1658(4) 0.2697(3) 0.092(2) Uani 1 1 d . . . H3I H 0.1933 0.1616 0.2801 0.111 Uiso 1 1 calc R . . C4I C 0.2981(6) 0.1128(3) 0.2523(4) 0.091(2) Uani 1 1 d . . . H4I H 0.2582 0.0729 0.2547 0.109 Uiso 1 1 calc R . . C5I C 0.3900(7) 0.1179(4) 0.2317(5) 0.129(3) Uani 1 1 d . . . H5I H 0.4111 0.0802 0.2139 0.155 Uiso 1 1 calc R . . C6I C 0.4557(6) 0.1796(3) 0.2365(4) 0.106(3) Uani 1 1 d . . . H6I H 0.5224 0.1826 0.2233 0.127 Uiso 1 1 calc R . . Ag3 Ag -0.18216(3) 0.965447(18) 0.214177(17) 0.04705(10) Uani 1 1 d . . . Ag4 Ag -0.08963(4) 0.88543(2) 0.269135(19) 0.05982(12) Uani 1 1 d . . . Se3 Se 0.02437(5) 1.00831(3) 0.29071(3) 0.05799(15) Uani 1 1 d . . . Se4 Se -0.30075(5) 0.85162(3) 0.22324(3) 0.05903(15) Uani 1 1 d . . . P4 P -0.30770(12) 1.02940(6) 0.25056(7) 0.0516(3) Uani 1 1 d . . . P5 P -0.11340(10) 0.96561(6) 0.12169(6) 0.0410(3) Uani 1 1 d . . . P6 P -0.02008(12) 0.80461(7) 0.29367(6) 0.0520(3) Uani 1 1 d . . . O3 O -0.0898(5) 1.0098(3) 0.3815(2) 0.120(2) Uani 1 1 d . . . O4 O -0.2419(3) 0.78262(18) 0.11841(19) 0.0689(11) Uani 1 1 d . . . C3 C -0.0221(6) 1.0432(3) 0.3643(3) 0.0783(19) Uani 1 1 d . . . C4 C -0.3175(5) 0.7957(2) 0.1397(3) 0.0551(14) Uani 1 1 d . . . C31 C 0.0306(5) 1.1162(3) 0.4025(3) 0.0740(18) Uani 1 1 d . . . C32 C -0.0066(7) 1.1462(4) 0.4521(4) 0.113(3) Uani 1 1 d . . . H32 H -0.0682 1.1217 0.4617 0.136 Uiso 1 1 calc R . . C33 C 0.0431(9) 1.2104(4) 0.4880(4) 0.136(4) Uani 1 1 d . . . H33 H 0.0209 1.2288 0.5243 0.163 Uiso 1 1 calc R . . C34 C 0.1241(8) 1.2479(4) 0.4716(4) 0.125(3) Uani 1 1 d . . . H34 H 0.1554 1.2930 0.4957 0.149 Uiso 1 1 calc R . . C35 C 0.1600(7) 1.2230(4) 0.4230(4) 0.118(3) Uani 1 1 d . . . H35 H 0.2167 1.2494 0.4118 0.141 Uiso 1 1 calc R . . C36 C 0.1122(7) 1.1565(4) 0.3881(3) 0.116(3) Uani 1 1 d . . . H36 H 0.1374 1.1384 0.3528 0.139 Uiso 1 1 calc R . . C41 C -0.4325(4) 0.7695(2) 0.1017(3) 0.0512(13) Uani 1 1 d . . . C42 C -0.4487(5) 0.7279(3) 0.0440(3) 0.0637(15) Uani 1 1 d . . . H42 H -0.3889 0.7158 0.0298 0.076 Uiso 1 1 calc R . . C43 C -0.5518(6) 0.7022(3) 0.0046(3) 0.0742(18) Uani 1 1 d . . . H43 H -0.5624 0.6729 -0.0356 0.089 Uiso 1 1 calc R . . C44 C -0.6376(5) 0.7216(3) 0.0268(3) 0.0784(19) Uani 1 1 d . . . H44 H -0.7076 0.7060 0.0011 0.094 Uiso 1 1 calc R . . C45 C -0.6225(5) 0.7636(3) 0.0862(3) 0.0755(18) Uani 1 1 d . . . H45 H -0.6821 0.7756 0.1008 0.091 Uiso 1 1 calc R . . C46 C -0.5200(5) 0.7877(3) 0.1238(3) 0.0634(15) Uani 1 1 d . . . H46 H -0.5092 0.8163 0.1642 0.076 Uiso 1 1 calc R . . C1J C -0.3904(4) 1.0294(3) 0.1840(2) 0.0526(13) Uani 1 1 d . . . C2J C -0.4628(5) 0.9699(3) 0.1424(3) 0.0696(16) Uani 1 1 d . . . H2J H -0.4720 0.9311 0.1504 0.084 Uiso 1 1 calc R . . C3J C -0.5215(5) 0.9679(4) 0.0891(3) 0.083(2) Uani 1 1 d . . . H3J H -0.5697 0.9275 0.0609 0.100 Uiso 1 1 calc R . . C4J C -0.5098(6) 1.0235(5) 0.0777(3) 0.093(2) Uani 1 1 d . . . H4J H -0.5522 1.0222 0.0425 0.112 Uiso 1 1 calc R . . C5J C -0.4368(6) 1.0809(4) 0.1170(4) 0.099(2) Uani 1 1 d . . . H5J H -0.4264 1.1190 0.1077 0.119 Uiso 1 1 calc R . . C6J C -0.3776(5) 1.0847(3) 0.1701(3) 0.0719(17) Uani 1 1 d . . . H6J H -0.3281 1.1253 0.1971 0.086 Uiso 1 1 calc R . . C1K C -0.2484(5) 1.1153(2) 0.2997(3) 0.0587(14) Uani 1 1 d . . . C2K C -0.1479(6) 1.1496(3) 0.2945(3) 0.085(2) Uani 1 1 d . . . H2K H -0.1107 1.1276 0.2669 0.102 Uiso 1 1 calc R . . C3K C -0.1004(7) 1.2152(4) 0.3289(4) 0.103(3) Uani 1 1 d . . . H3K H -0.0323 1.2379 0.3235 0.123 Uiso 1 1 calc R . . C4K C -0.1488(9) 1.2475(4) 0.3699(4) 0.115(4) Uani 1 1 d . . . H4K H -0.1145 1.2923 0.3941 0.138 Uiso 1 1 calc R . . C5K C -0.2483(9) 1.2148(4) 0.3761(4) 0.130(3) Uani 1 1 d . . . H5K H -0.2836 1.2373 0.4046 0.156 Uiso 1 1 calc R . . C6K C -0.2992(6) 1.1483(3) 0.3409(3) 0.091(2) Uani 1 1 d . . . H6K H -0.3685 1.1263 0.3456 0.109 Uiso 1 1 calc R . . C1L C -0.4072(6) 0.9971(3) 0.2904(3) 0.0689(17) Uani 1 1 d . . . C2L C -0.3649(6) 0.9833(3) 0.3383(3) 0.085(2) Uani 1 1 d . . . H2L H -0.2891 0.9893 0.3481 0.103 Uiso 1 1 calc R . . C3L C -0.4362(10) 0.9601(4) 0.3727(4) 0.121(4) Uani 1 1 d . . . H3L H -0.4074 0.9507 0.4054 0.145 Uiso 1 1 calc R . . C4L C -0.5456(10) 0.9513(4) 0.3591(6) 0.147(5) Uani 1 1 d . . . H4L H -0.5924 0.9368 0.3828 0.176 Uiso 1 1 calc R . . C5L C -0.5870(8) 0.9637(4) 0.3104(5) 0.135(4) Uani 1 1 d . . . H5L H -0.6632 0.9564 0.3001 0.163 Uiso 1 1 calc R . . C6L C -0.5190(6) 0.9867(3) 0.2764(4) 0.091(2) Uani 1 1 d . . . H6L H -0.5490 0.9953 0.2435 0.109 Uiso 1 1 calc R . . C1M C -0.0770(4) 1.0490(2) 0.1201(2) 0.0472(12) Uani 1 1 d . . . C2M C -0.1207(5) 1.0639(2) 0.0734(2) 0.0569(14) Uani 1 1 d . . . H2M H -0.1710 1.0303 0.0394 0.068 Uiso 1 1 calc R . . C3M C -0.0911(5) 1.1280(3) 0.0764(3) 0.0689(16) Uani 1 1 d . . . H3M H -0.1207 1.1376 0.0440 0.083 Uiso 1 1 calc R . . C4M C -0.0194(5) 1.1779(3) 0.1258(3) 0.0653(16) Uani 1 1 d . . . H4M H -0.0009 1.2216 0.1278 0.078 Uiso 1 1 calc R . . C5M C 0.0250(5) 1.1637(3) 0.1719(3) 0.0707(17) Uani 1 1 d . . . H5M H 0.0760 1.1976 0.2055 0.085 Uiso 1 1 calc R . . C6M C -0.0045(5) 1.0994(3) 0.1695(3) 0.0630(15) Uani 1 1 d . . . H6M H 0.0254 1.0902 0.2021 0.076 Uiso 1 1 calc R . . C1N C 0.0152(4) 0.9459(2) 0.1217(2) 0.0423(11) Uani 1 1 d . . . C2N C 0.0230(4) 0.8944(2) 0.1396(2) 0.0467(12) Uani 1 1 d . . . H2N H -0.0380 0.8707 0.1502 0.056 Uiso 1 1 calc R . . C3N C 0.1182(5) 0.8775(3) 0.1421(2) 0.0603(14) Uani 1 1 d . . . H3N H 0.1224 0.8428 0.1546 0.072 Uiso 1 1 calc R . . C4N C 0.2079(5) 0.9117(3) 0.1261(3) 0.0700(17) Uani 1 1 d . . . H4N H 0.2734 0.9005 0.1280 0.084 Uiso 1 1 calc R . . C5N C 0.2016(5) 0.9622(3) 0.1074(3) 0.0758(18) Uani 1 1 d . . . H5N H 0.2624 0.9852 0.0961 0.091 Uiso 1 1 calc R . . C6N C 0.1063(4) 0.9790(3) 0.1054(3) 0.0600(15) Uani 1 1 d . . . H6N H 0.1026 1.0136 0.0926 0.072 Uiso 1 1 calc R . . C1O C -0.1959(4) 0.9147(2) 0.0457(2) 0.0422(11) Uani 1 1 d . . . C2O C -0.3086(4) 0.8896(3) 0.0388(3) 0.0580(14) Uani 1 1 d . . . H2O H -0.3398 0.8961 0.0733 0.070 Uiso 1 1 calc R . . C3O C -0.3757(5) 0.8552(3) -0.0180(3) 0.0760(19) Uani 1 1 d . . . H3O H -0.4523 0.8382 -0.0222 0.091 Uiso 1 1 calc R . . C4O C -0.3300(5) 0.8457(3) -0.0688(3) 0.0722(18) Uani 1 1 d . . . H4O H -0.3758 0.8232 -0.1077 0.087 Uiso 1 1 calc R . . C5O C -0.2185(5) 0.8690(3) -0.0626(3) 0.0658(16) Uani 1 1 d . . . H5O H -0.1870 0.8622 -0.0970 0.079 Uiso 1 1 calc R . . C6O C -0.1524(4) 0.9026(2) -0.0053(2) 0.0524(13) Uani 1 1 d . . . H6O H -0.0756 0.9177 -0.0011 0.063 Uiso 1 1 calc R . . C1P C 0.0916(4) 0.8372(3) 0.3604(2) 0.0534(13) Uani 1 1 d . . . C2P C 0.1464(5) 0.9035(3) 0.3845(3) 0.0779(18) Uani 1 1 d . . . H2P H 0.1295 0.9307 0.3650 0.093 Uiso 1 1 calc R . . C3P C 0.2267(6) 0.9306(4) 0.4374(4) 0.096(2) Uani 1 1 d . . . H3P H 0.2627 0.9763 0.4540 0.116 Uiso 1 1 calc R . . C4P C 0.2538(6) 0.8918(4) 0.4654(3) 0.089(2) Uani 1 1 d . . . H4P H 0.3084 0.9106 0.5012 0.106 Uiso 1 1 calc R . . C5P C 0.2018(5) 0.8251(3) 0.4415(3) 0.0754(18) Uani 1 1 d . . . H5P H 0.2215 0.7981 0.4604 0.091 Uiso 1 1 calc R . . C6P C 0.1210(5) 0.7983(3) 0.3900(2) 0.0635(15) Uani 1 1 d . . . H6P H 0.0846 0.7526 0.3741 0.076 Uiso 1 1 calc R . . C1Q C -0.1241(4) 0.7461(3) 0.3113(2) 0.0509(13) Uani 1 1 d . . . C2Q C -0.1349(5) 0.6805(3) 0.2953(2) 0.0596(14) Uani 1 1 d . . . H2Q H -0.0877 0.6625 0.2724 0.072 Uiso 1 1 calc R . . C3Q C -0.2156(5) 0.6404(3) 0.3128(3) 0.0671(16) Uani 1 1 d . . . H3Q H -0.2223 0.5954 0.3011 0.081 Uiso 1 1 calc R . . C4Q C -0.2841(5) 0.6640(3) 0.3461(3) 0.0695(17) Uani 1 1 d . . . H4Q H -0.3358 0.6366 0.3590 0.083 Uiso 1 1 calc R . . C5Q C -0.2767(6) 0.7296(4) 0.3607(3) 0.091(2) Uani 1 1 d . . . H5Q H -0.3257 0.7467 0.3827 0.110 Uiso 1 1 calc R . . C6Q C -0.1983(6) 0.7703(3) 0.3435(3) 0.085(2) Uani 1 1 d . . . H6Q H -0.1948 0.8147 0.3535 0.102 Uiso 1 1 calc R . . C1R C 0.0279(4) 0.7541(2) 0.2320(2) 0.0481(12) Uani 1 1 d . . . C2R C 0.1257(5) 0.7416(3) 0.2380(3) 0.0731(17) Uani 1 1 d . . . H2R H 0.1715 0.7578 0.2767 0.088 Uiso 1 1 calc R . . C3R C 0.1596(6) 0.7052(3) 0.1876(3) 0.0806(19) Uani 1 1 d . . . H3R H 0.2284 0.6980 0.1924 0.097 Uiso 1 1 calc R . . C4R C 0.0919(5) 0.6799(3) 0.1310(3) 0.0671(16) Uani 1 1 d . . . H4R H 0.1130 0.6541 0.0972 0.081 Uiso 1 1 calc R . . C5R C -0.0059(5) 0.6924(3) 0.1244(3) 0.0629(15) Uani 1 1 d . . . H5R H -0.0516 0.6757 0.0856 0.075 Uiso 1 1 calc R . . C6R C -0.0393(5) 0.7294(3) 0.1739(2) 0.0567(14) Uani 1 1 d . . . H6R H -0.1069 0.7379 0.1685 0.068 Uiso 1 1 calc R . . O1S O 0.4323(9) 0.7936(6) 0.5274(5) 0.141(3) Uiso 0.50 1 d PD A 1 C1S C 0.5135(10) 0.8379(6) 0.5405(5) 0.141(3) Uiso 0.50 1 d PD A 1 C2S C 0.5942(12) 0.8660(8) 0.6009(5) 0.141(3) Uiso 0.50 1 d PD A 1 H2SA H 0.5629 0.8462 0.6281 0.211 Uiso 0.50 1 calc PR A 1 H2SB H 0.6091 0.9133 0.6185 0.211 Uiso 0.50 1 calc PR A 1 H2SC H 0.6624 0.8563 0.5948 0.211 Uiso 0.50 1 calc PR A 1 C3S C 0.5890(10) 0.8693(5) 0.5063(4) 0.141(3) Uiso 0.50 1 d PD A 1 H3SA H 0.5485 0.8587 0.4658 0.211 Uiso 0.50 1 calc PR A 1 H3SB H 0.6513 0.8525 0.5037 0.211 Uiso 0.50 1 calc PR A 1 H3SC H 0.6152 0.9168 0.5276 0.211 Uiso 0.50 1 calc PR A 1 N1S N 0.6687(10) 0.8863(5) 0.4913(4) 0.175(5) Uiso 0.50 1 d PRD A 2 C4S C 0.7544(11) 0.9005(11) 0.4743(8) 0.175(5) Uiso 0.50 1 d PD A 2 C5S C 0.8746(12) 0.9329(10) 0.4727(9) 0.175(5) Uiso 0.50 1 d PD A 2 H5SA H 0.9032 0.8996 0.4483 0.263 Uiso 0.50 1 calc PR A 2 H5SB H 0.9190 0.9533 0.5136 0.263 Uiso 0.50 1 calc PR A 2 H5SC H 0.8773 0.9661 0.4552 0.263 Uiso 0.50 1 calc PR 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 0.0390(2) 0.03820(19) 0.03659(19) 0.01193(15) 0.00335(14) 0.01624(15) Ag2 0.0437(2) 0.0467(2) 0.0507(2) 0.02426(18) 0.01345(16) 0.01806(17) Se1 0.0352(3) 0.0445(3) 0.0594(3) 0.0251(2) 0.0131(2) 0.0143(2) Se2 0.0391(3) 0.0412(3) 0.0509(3) 0.0229(2) 0.0111(2) 0.0128(2) O1 0.074(3) 0.044(2) 0.086(3) 0.013(2) 0.029(2) 0.006(2) O2 0.061(3) 0.102(3) 0.063(2) 0.039(2) 0.0149(19) 0.046(2) P1 0.0356(6) 0.0373(6) 0.0320(6) 0.0126(5) 0.0069(5) 0.0127(5) P2 0.0337(6) 0.0367(6) 0.0336(6) 0.0139(5) 0.0047(5) 0.0117(5) P3 0.0377(7) 0.0413(7) 0.0502(8) 0.0224(6) 0.0102(5) 0.0155(5) C1 0.035(3) 0.046(3) 0.066(3) 0.020(3) 0.018(2) 0.013(2) C2 0.047(3) 0.042(3) 0.051(3) 0.023(2) 0.015(2) 0.018(2) C11 0.031(2) 0.046(3) 0.055(3) 0.024(2) 0.012(2) 0.017(2) C12 0.050(3) 0.051(3) 0.058(3) 0.020(3) 0.022(2) 0.017(3) C13 0.063(4) 0.046(3) 0.075(4) 0.028(3) 0.023(3) 0.015(3) C14 0.057(4) 0.060(4) 0.076(4) 0.041(3) 0.018(3) 0.016(3) C15 0.069(4) 0.085(5) 0.060(4) 0.037(4) 0.026(3) 0.031(3) C16 0.061(4) 0.057(3) 0.058(4) 0.022(3) 0.018(3) 0.021(3) C21 0.045(3) 0.041(3) 0.045(3) 0.016(2) 0.011(2) 0.009(2) C22 0.051(4) 0.080(4) 0.062(4) 0.018(3) 0.007(3) 0.014(3) C23 0.070(4) 0.106(5) 0.047(4) 0.005(4) 0.018(3) 0.014(4) C24 0.062(4) 0.064(4) 0.081(5) 0.003(3) 0.027(3) 0.015(3) C25 0.080(5) 0.111(6) 0.109(6) 0.055(5) 0.041(4) 0.062(4) C26 0.079(4) 0.102(5) 0.075(4) 0.049(4) 0.038(3) 0.057(4) C1A 0.034(2) 0.040(3) 0.030(2) 0.008(2) 0.0014(18) 0.014(2) C2A 0.054(3) 0.044(3) 0.038(3) 0.016(2) 0.007(2) 0.020(2) C3A 0.068(4) 0.067(4) 0.050(3) 0.018(3) 0.011(3) 0.045(3) C4A 0.045(3) 0.082(4) 0.058(3) 0.019(3) 0.012(3) 0.035(3) C5A 0.041(3) 0.063(4) 0.073(4) 0.030(3) 0.019(3) 0.014(3) C6A 0.034(3) 0.040(3) 0.059(3) 0.018(2) 0.006(2) 0.011(2) C1B 0.041(3) 0.045(3) 0.039(3) 0.019(2) 0.011(2) 0.017(2) C2B 0.047(3) 0.073(4) 0.048(3) 0.033(3) 0.006(2) 0.012(3) C3B 0.072(4) 0.101(5) 0.047(3) 0.046(3) 0.012(3) 0.025(4) C4B 0.077(4) 0.085(4) 0.070(4) 0.053(4) 0.032(3) 0.035(4) C5B 0.072(4) 0.057(4) 0.080(4) 0.036(3) 0.020(3) 0.005(3) C6B 0.054(3) 0.053(3) 0.054(3) 0.026(3) 0.006(2) 0.003(3) C1C 0.049(3) 0.035(2) 0.037(3) 0.015(2) 0.010(2) 0.016(2) C2C 0.065(4) 0.047(3) 0.050(3) 0.019(3) 0.022(3) 0.026(3) C3C 0.104(5) 0.065(4) 0.069(4) 0.026(3) 0.041(4) 0.053(4) C4C 0.107(6) 0.051(4) 0.052(4) 0.006(3) 0.008(4) 0.025(4) C5C 0.079(4) 0.049(3) 0.055(4) 0.012(3) -0.007(3) 0.006(3) C6C 0.052(3) 0.044(3) 0.047(3) 0.012(2) 0.002(2) 0.016(2) C1D 0.040(3) 0.036(2) 0.035(3) 0.014(2) 0.0094(19) 0.014(2) C2D 0.038(3) 0.072(4) 0.050(3) 0.007(3) 0.001(2) 0.015(3) C3D 0.045(3) 0.089(5) 0.067(4) 0.008(3) 0.010(3) 0.019(3) C4D 0.053(3) 0.074(4) 0.059(4) 0.022(3) 0.027(3) 0.028(3) C5D 0.068(4) 0.085(4) 0.041(3) 0.012(3) 0.021(3) 0.031(3) C6D 0.047(3) 0.089(4) 0.032(3) 0.014(3) 0.011(2) 0.023(3) C1E 0.046(3) 0.037(3) 0.035(3) 0.013(2) 0.011(2) 0.013(2) C2E 0.074(4) 0.045(3) 0.073(4) 0.023(3) 0.037(3) 0.020(3) C3E 0.094(5) 0.042(3) 0.096(5) 0.030(3) 0.050(4) 0.032(3) C4E 0.073(4) 0.045(3) 0.068(4) 0.027(3) 0.029(3) 0.012(3) C5E 0.089(5) 0.059(4) 0.077(4) 0.034(3) 0.048(3) 0.023(3) C6E 0.068(4) 0.046(3) 0.063(4) 0.024(3) 0.034(3) 0.024(3) C1F 0.033(3) 0.065(3) 0.036(3) 0.021(2) 0.009(2) 0.017(2) C2F 0.055(3) 0.085(4) 0.055(3) 0.037(3) 0.018(3) 0.037(3) C3F 0.083(5) 0.134(6) 0.065(4) 0.055(4) 0.024(4) 0.068(5) C4F 0.065(5) 0.221(11) 0.057(4) 0.062(6) 0.009(3) 0.073(6) C5F 0.050(4) 0.140(7) 0.059(4) 0.016(4) -0.007(3) 0.018(4) C6F 0.043(3) 0.082(4) 0.046(3) 0.014(3) 0.000(2) 0.009(3) C1G 0.038(3) 0.035(2) 0.049(3) 0.018(2) 0.011(2) 0.011(2) C2G 0.043(3) 0.070(4) 0.054(3) 0.031(3) 0.011(2) 0.014(3) C3G 0.062(4) 0.090(5) 0.047(3) 0.023(3) 0.022(3) 0.019(3) C4G 0.055(4) 0.072(4) 0.071(4) 0.024(3) 0.027(3) 0.029(3) C5G 0.048(3) 0.072(4) 0.079(4) 0.041(3) 0.024(3) 0.032(3) C6G 0.056(3) 0.064(3) 0.051(3) 0.032(3) 0.018(2) 0.026(3) C1H 0.039(3) 0.053(3) 0.054(3) 0.019(3) 0.018(2) 0.023(2) C2H 0.060(4) 0.115(6) 0.070(4) 0.051(4) 0.014(3) 0.007(4) C3H 0.071(5) 0.209(10) 0.054(5) 0.058(6) 0.011(4) 0.026(6) C4H 0.059(5) 0.141(8) 0.063(5) -0.011(5) 0.002(4) 0.046(5) C5H 0.085(5) 0.063(4) 0.104(6) -0.006(4) -0.022(4) 0.029(4) C6H 0.068(4) 0.054(4) 0.079(4) 0.014(3) -0.010(3) 0.028(3) C1I 0.046(3) 0.044(3) 0.057(3) 0.024(2) 0.019(2) 0.019(2) C2I 0.056(4) 0.062(4) 0.164(7) 0.058(4) 0.041(4) 0.024(3) C3I 0.050(4) 0.096(5) 0.145(7) 0.070(5) 0.033(4) 0.007(4) C4I 0.083(5) 0.058(4) 0.144(7) 0.051(4) 0.048(5) 0.014(4) C5I 0.107(7) 0.067(5) 0.252(11) 0.083(6) 0.082(7) 0.041(5) C6I 0.069(5) 0.079(5) 0.207(9) 0.082(6) 0.060(5) 0.034(4) Ag3 0.0528(2) 0.0442(2) 0.0571(2) 0.02653(19) 0.02363(18) 0.02162(18) Ag4 0.0754(3) 0.0526(2) 0.0650(3) 0.0273(2) 0.0246(2) 0.0313(2) Se3 0.0579(4) 0.0527(3) 0.0582(3) 0.0198(3) 0.0108(3) 0.0107(3) Se4 0.0616(4) 0.0469(3) 0.0759(4) 0.0307(3) 0.0288(3) 0.0127(3) P4 0.0568(9) 0.0377(7) 0.0701(9) 0.0230(7) 0.0276(7) 0.0212(6) P5 0.0417(7) 0.0372(7) 0.0485(7) 0.0194(6) 0.0163(6) 0.0122(5) P6 0.0578(9) 0.0484(8) 0.0588(9) 0.0228(7) 0.0206(7) 0.0243(7) O3 0.141(5) 0.115(4) 0.079(3) 0.038(3) 0.041(3) -0.012(4) O4 0.056(2) 0.059(2) 0.092(3) 0.019(2) 0.024(2) 0.028(2) C3 0.079(5) 0.069(4) 0.070(4) 0.027(4) 0.005(3) -0.002(4) C4 0.063(4) 0.037(3) 0.078(4) 0.031(3) 0.026(3) 0.019(3) C31 0.065(4) 0.091(5) 0.051(4) 0.017(3) 0.006(3) 0.015(4) C32 0.137(8) 0.100(6) 0.099(6) 0.027(5) 0.066(6) 0.027(5) C33 0.177(10) 0.089(6) 0.111(7) -0.006(5) 0.083(7) 0.027(6) C34 0.114(7) 0.109(7) 0.103(7) -0.005(6) 0.023(5) 0.015(6) C35 0.120(7) 0.090(6) 0.083(6) -0.014(5) 0.033(5) -0.009(5) C36 0.103(6) 0.107(6) 0.082(5) -0.006(5) 0.026(4) -0.007(5) C41 0.054(3) 0.040(3) 0.064(4) 0.026(3) 0.014(3) 0.015(2) C42 0.062(4) 0.062(4) 0.082(4) 0.040(3) 0.022(3) 0.023(3) C43 0.083(5) 0.068(4) 0.076(4) 0.037(3) 0.013(4) 0.018(4) C44 0.058(4) 0.084(5) 0.107(6) 0.058(5) 0.013(4) 0.019(4) C45 0.064(4) 0.083(5) 0.103(5) 0.056(4) 0.028(4) 0.031(4) C46 0.053(4) 0.062(4) 0.090(4) 0.040(3) 0.021(3) 0.024(3) C1J 0.041(3) 0.051(3) 0.065(4) 0.017(3) 0.018(2) 0.016(2) C2J 0.053(4) 0.063(4) 0.089(5) 0.018(3) 0.017(3) 0.025(3) C3J 0.054(4) 0.090(5) 0.093(5) 0.010(4) 0.010(4) 0.034(4) C4J 0.076(5) 0.133(7) 0.086(5) 0.045(5) 0.021(4) 0.050(5) C5J 0.103(6) 0.094(6) 0.107(6) 0.053(5) 0.009(5) 0.026(5) C6J 0.076(4) 0.061(4) 0.081(5) 0.032(3) 0.012(3) 0.019(3) C1K 0.068(4) 0.041(3) 0.070(4) 0.025(3) 0.008(3) 0.018(3) C2K 0.079(5) 0.060(4) 0.102(5) 0.030(4) 0.013(4) 0.002(4) C3K 0.092(6) 0.063(5) 0.123(7) 0.036(5) -0.028(5) -0.006(4) C4K 0.167(10) 0.045(5) 0.092(6) 0.018(4) -0.039(6) 0.003(5) C5K 0.192(11) 0.061(5) 0.105(7) -0.010(5) 0.014(7) 0.048(6) C6K 0.110(6) 0.050(4) 0.100(5) 0.009(4) 0.036(4) 0.026(4) C1L 0.100(5) 0.043(3) 0.077(4) 0.022(3) 0.055(4) 0.028(3) C2L 0.120(6) 0.059(4) 0.081(5) 0.023(4) 0.053(4) 0.025(4) C3L 0.217(11) 0.065(5) 0.103(6) 0.036(5) 0.098(8) 0.052(6) C4L 0.206(12) 0.074(6) 0.211(12) 0.070(7) 0.163(11) 0.057(7) C5L 0.131(8) 0.091(6) 0.234(12) 0.081(8) 0.129(9) 0.051(6) C6L 0.084(5) 0.077(5) 0.148(7) 0.061(5) 0.073(5) 0.039(4) C1M 0.052(3) 0.040(3) 0.056(3) 0.020(2) 0.025(2) 0.016(2) C2M 0.072(4) 0.042(3) 0.063(4) 0.022(3) 0.016(3) 0.024(3) C3M 0.083(4) 0.055(4) 0.089(5) 0.042(3) 0.022(4) 0.031(3) C4M 0.073(4) 0.047(3) 0.094(5) 0.039(3) 0.032(3) 0.025(3) C5M 0.087(5) 0.046(3) 0.070(4) 0.020(3) 0.015(3) 0.009(3) C6M 0.073(4) 0.044(3) 0.067(4) 0.027(3) 0.009(3) 0.005(3) C1N 0.041(3) 0.040(3) 0.045(3) 0.015(2) 0.010(2) 0.011(2) C2N 0.045(3) 0.044(3) 0.050(3) 0.016(2) 0.012(2) 0.013(2) C3N 0.061(4) 0.055(3) 0.070(4) 0.024(3) 0.016(3) 0.023(3) C4N 0.042(3) 0.069(4) 0.094(5) 0.027(4) 0.005(3) 0.018(3) C5N 0.040(3) 0.079(4) 0.114(5) 0.044(4) 0.024(3) 0.014(3) C6N 0.041(3) 0.059(3) 0.092(4) 0.042(3) 0.021(3) 0.015(3) C1O 0.044(3) 0.037(3) 0.051(3) 0.023(2) 0.014(2) 0.011(2) C2O 0.047(3) 0.065(4) 0.068(4) 0.035(3) 0.014(3) 0.014(3) C3O 0.043(3) 0.101(5) 0.077(5) 0.039(4) -0.001(3) 0.007(3) C4O 0.079(5) 0.065(4) 0.060(4) 0.025(3) -0.009(3) 0.007(3) C5O 0.079(4) 0.059(4) 0.058(4) 0.022(3) 0.017(3) 0.017(3) C6O 0.047(3) 0.049(3) 0.057(3) 0.018(3) 0.017(3) 0.010(2) C1P 0.052(3) 0.051(3) 0.060(3) 0.016(3) 0.021(3) 0.022(3) C2P 0.068(4) 0.061(4) 0.099(5) 0.023(4) 0.018(4) 0.020(3) C3P 0.084(5) 0.059(4) 0.113(6) 0.003(4) 0.006(5) 0.010(4) C4P 0.073(5) 0.099(6) 0.069(5) 0.005(4) 0.012(3) 0.021(4) C5P 0.084(5) 0.084(5) 0.057(4) 0.026(4) 0.009(3) 0.028(4) C6P 0.071(4) 0.061(4) 0.053(3) 0.014(3) 0.013(3) 0.021(3) C1Q 0.046(3) 0.057(3) 0.048(3) 0.017(3) 0.012(2) 0.016(3) C2Q 0.064(4) 0.051(3) 0.069(4) 0.022(3) 0.025(3) 0.024(3) C3Q 0.067(4) 0.060(4) 0.080(4) 0.030(3) 0.026(3) 0.021(3) C4Q 0.062(4) 0.083(5) 0.066(4) 0.036(4) 0.022(3) 0.012(3) C5Q 0.088(5) 0.091(5) 0.107(6) 0.036(5) 0.063(4) 0.033(4) C6Q 0.091(5) 0.072(4) 0.106(5) 0.032(4) 0.059(4) 0.036(4) C1R 0.053(3) 0.045(3) 0.059(3) 0.028(3) 0.022(3) 0.020(2) C2R 0.077(4) 0.084(4) 0.059(4) 0.013(3) 0.015(3) 0.045(4) C3R 0.079(5) 0.094(5) 0.083(5) 0.029(4) 0.032(4) 0.049(4) C4R 0.081(5) 0.060(4) 0.066(4) 0.021(3) 0.038(3) 0.026(3) C5R 0.070(4) 0.055(3) 0.060(4) 0.021(3) 0.021(3) 0.011(3) C6R 0.055(3) 0.058(3) 0.064(4) 0.029(3) 0.021(3) 0.018(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 P2 2.4604(11) . ? Ag1 P1 2.4726(12) . ? Ag1 Se1 2.7821(6) . ? Ag1 Se2 2.8191(6) . ? Ag1 Ag2 3.0985(5) . ? Ag2 P3 2.4405(12) . ? Ag2 Se1 2.6049(6) . ? Ag2 Se2 2.6179(6) . ? Se1 C1 1.925(5) . ? Se2 C2 1.937(5) . ? O1 C1 1.214(6) . ? O2 C2 1.202(5) . ? P1 C1D 1.819(5) . ? P1 C1F 1.819(4) . ? P1 C1E 1.828(4) . ? P2 C1B 1.817(4) . ? P2 C1A 1.826(4) . ? P2 C1C 1.830(4) . ? P3 C1I 1.811(5) . ? P3 C1H 1.812(5) . ? P3 C1G 1.821(5) . ? C1 C11 1.507(6) . ? C2 C21 1.476(7) . ? C11 C16 1.369(7) . ? C11 C12 1.386(6) . ? C12 C13 1.376(7) . ? C13 C14 1.357(7) . ? C14 C15 1.365(8) . ? C15 C16 1.390(7) . ? C21 C22 1.363(7) . ? C21 C26 1.378(7) . ? C22 C23 1.422(8) . ? C23 C24 1.319(9) . ? C24 C25 1.371(9) . ? C25 C26 1.373(8) . ? C1A C2A 1.381(6) . ? C1A C6A 1.391(6) . ? C2A C3A 1.398(7) . ? C3A C4A 1.382(7) . ? C4A C5A 1.359(7) . ? C5A C6A 1.375(7) . ? C1B C2B 1.377(6) . ? C1B C6B 1.381(6) . ? C2B C3B 1.362(7) . ? C3B C4B 1.365(8) . ? C4B C5B 1.383(8) . ? C5B C6B 1.386(7) . ? C1C C6C 1.387(6) . ? C1C C2C 1.389(6) . ? C2C C3C 1.383(7) . ? C3C C4C 1.370(8) . ? C4C C5C 1.361(8) . ? C5C C6C 1.381(7) . ? C1D C2D 1.384(6) . ? C1D C6D 1.385(6) . ? C2D C3D 1.393(7) . ? C3D C4D 1.342(7) . ? C4D C5D 1.380(7) . ? C5D C6D 1.360(7) . ? C1E C2E 1.376(7) . ? C1E C6E 1.377(6) . ? C2E C3E 1.381(7) . ? C3E C4E 1.355(7) . ? C4E C5E 1.358(7) . ? C5E C6E 1.392(7) . ? C1F C2F 1.375(7) . ? C1F C6F 1.399(7) . ? C2F C3F 1.379(7) . ? C3F C4F 1.383(10) . ? C4F C5F 1.365(10) . ? C5F C6F 1.363(8) . ? C1G C2G 1.366(6) . ? C1G C6G 1.393(6) . ? C2G C3G 1.375(7) . ? C3G C4G 1.374(8) . ? C4G C5G 1.339(7) . ? C5G C6G 1.392(7) . ? C1H C2H 1.361(7) . ? C1H C6H 1.371(7) . ? C2H C3H 1.382(9) . ? C3H C4H 1.332(11) . ? C4H C5H 1.367(10) . ? C5H C6H 1.406(8) . ? C1I C6I 1.339(8) . ? C1I C2I 1.354(7) . ? C2I C3I 1.399(8) . ? C3I C4I 1.346(9) . ? C4I C5I 1.320(9) . ? C5I C6I 1.395(9) . ? Ag3 P5 2.4702(12) . ? Ag3 P4 2.4729(14) . ? Ag3 Se4 2.7267(6) . ? Ag3 Se3 2.7900(7) . ? Ag3 Ag4 2.9613(5) . ? Ag4 P6 2.4346(14) . ? Ag4 Se4 2.6229(8) . ? Ag4 Se3 2.6347(7) . ? Se3 C3 1.904(7) . ? Se4 C4 1.932(6) . ? P4 C1K 1.809(5) . ? P4 C1J 1.816(6) . ? P4 C1L 1.822(6) . ? P5 C1N 1.817(5) . ? P5 C1O 1.823(5) . ? P5 C1M 1.840(5) . ? P6 C1R 1.817(5) . ? P6 C1Q 1.817(5) . ? P6 C1P 1.826(6) . ? O3 C3 1.203(7) . ? O4 C4 1.201(6) . ? C3 C31 1.520(8) . ? C4 C41 1.504(7) . ? C31 C36 1.358(9) . ? C31 C32 1.361(9) . ? C32 C33 1.355(10) . ? C33 C34 1.346(11) . ? C34 C35 1.303(10) . ? C35 C36 1.385(10) . ? C41 C42 1.345(7) . ? C41 C46 1.392(7) . ? C42 C43 1.398(8) . ? C43 C44 1.383(9) . ? C44 C45 1.380(9) . ? C45 C46 1.375(8) . ? C1J C6J 1.374(7) . ? C1J C2J 1.393(7) . ? C2J C3J 1.391(9) . ? C3J C4J 1.349(9) . ? C4J C5J 1.352(9) . ? C5J C6J 1.375(9) . ? C1K C6K 1.363(8) . ? C1K C2K 1.367(8) . ? C2K C3K 1.368(9) . ? C3K C4K 1.331(12) . ? C4K C5K 1.353(12) . ? C5K C6K 1.392(9) . ? C1L C6L 1.378(9) . ? C1L C2L 1.379(9) . ? C2L C3L 1.410(9) . ? C3L C4L 1.354(14) . ? C4L C5L 1.372(14) . ? C5L C6L 1.377(9) . ? C1M C6M 1.374(7) . ? C1M C2M 1.374(7) . ? C2M C3M 1.378(7) . ? C3M C4M 1.366(8) . ? C4M C5M 1.355(8) . ? C5M C6M 1.388(7) . ? C1N C6N 1.387(6) . ? C1N C2N 1.393(6) . ? C2N C3N 1.372(7) . ? C3N C4N 1.381(7) . ? C4N C5N 1.376(8) . ? C5N C6N 1.372(7) . ? C1O C6O 1.371(6) . ? C1O C2O 1.381(7) . ? C2O C3O 1.378(7) . ? C3O C4O 1.383(8) . ? C4O C5O 1.367(8) . ? C5O C6O 1.380(7) . ? C1P C2P 1.369(7) . ? C1P C6P 1.395(7) . ? C2P C3P 1.385(9) . ? C3P C4P 1.355(9) . ? C4P C5P 1.370(9) . ? C5P C6P 1.367(8) . ? C1Q C2Q 1.370(7) . ? C1Q C6Q 1.394(8) . ? C2Q C3Q 1.392(7) . ? C3Q C4Q 1.342(8) . ? C4Q C5Q 1.383(8) . ? C5Q C6Q 1.377(8) . ? C1R C2R 1.360(7) . ? C1R C6R 1.404(7) . ? C2R C3R 1.400(8) . ? C3R C4R 1.377(8) . ? C4R C5R 1.361(8) . ? C5R C6R 1.387(7) . ? O1S C1S 1.174(5) . ? C1S C2S 1.516(5) . ? C1S C3S 1.522(5) . ? N1S C4S 1.217(5) . ? C4S C5S 1.541(5) . ? 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 P2 Ag1 P1 124.02(4) . . ? P2 Ag1 Se1 120.84(3) . . ? P1 Ag1 Se1 96.45(3) . . ? P2 Ag1 Se2 90.41(3) . . ? P1 Ag1 Se2 120.95(3) . . ? Se1 Ag1 Se2 104.457(17) . . ? P2 Ag1 Ag2 113.41(3) . . ? P1 Ag1 Ag2 122.50(3) . . ? Se1 Ag1 Ag2 52.249(13) . . ? Se2 Ag1 Ag2 52.252(13) . . ? P3 Ag2 Se1 117.36(3) . . ? P3 Ag2 Se2 123.74(3) . . ? Se1 Ag2 Se2 115.933(19) . . ? P3 Ag2 Ag1 165.22(3) . . ? Se1 Ag2 Ag1 57.614(14) . . ? Se2 Ag2 Ag1 58.375(14) . . ? C1 Se1 Ag2 99.57(15) . . ? C1 Se1 Ag1 106.45(14) . . ? Ag2 Se1 Ag1 70.137(15) . . ? C2 Se2 Ag2 95.56(15) . . ? C2 Se2 Ag1 104.44(14) . . ? Ag2 Se2 Ag1 69.373(15) . . ? C1D P1 C1F 104.1(2) . . ? C1D P1 C1E 103.6(2) . . ? C1F P1 C1E 103.7(2) . . ? C1D P1 Ag1 116.17(15) . . ? C1F P1 Ag1 113.52(17) . . ? C1E P1 Ag1 114.34(15) . . ? C1B P2 C1A 104.0(2) . . ? C1B P2 C1C 102.3(2) . . ? C1A P2 C1C 104.4(2) . . ? C1B P2 Ag1 116.30(15) . . ? C1A P2 Ag1 112.28(13) . . ? C1C P2 Ag1 116.05(15) . . ? C1I P3 C1H 105.4(2) . . ? C1I P3 C1G 103.0(2) . . ? C1H P3 C1G 103.2(2) . . ? C1I P3 Ag2 115.60(16) . . ? C1H P3 Ag2 107.38(16) . . ? C1G P3 Ag2 120.69(15) . . ? O1 C1 C11 120.8(5) . . ? O1 C1 Se1 122.3(4) . . ? C11 C1 Se1 116.9(4) . . ? O2 C2 C21 121.4(4) . . ? O2 C2 Se2 121.4(4) . . ? C21 C2 Se2 117.2(4) . . ? C16 C11 C12 118.7(5) . . ? C16 C11 C1 118.7(5) . . ? C12 C11 C1 122.6(5) . . ? C13 C12 C11 120.8(5) . . ? C14 C13 C12 119.9(5) . . ? C13 C14 C15 120.3(5) . . ? C14 C15 C16 120.1(5) . . ? C11 C16 C15 120.2(5) . . ? C22 C21 C26 117.1(5) . . ? C22 C21 C2 118.3(5) . . ? C26 C21 C2 124.6(5) . . ? C21 C22 C23 121.0(6) . . ? C24 C23 C22 119.5(6) . . ? C23 C24 C25 121.1(6) . . ? C24 C25 C26 119.2(6) . . ? C25 C26 C21 122.1(6) . . ? C2A C1A C6A 118.1(4) . . ? C2A C1A P2 122.2(4) . . ? C6A C1A P2 119.5(3) . . ? C1A C2A C3A 120.7(5) . . ? C4A C3A C2A 119.6(5) . . ? C5A C4A C3A 119.9(5) . . ? C4A C5A C6A 120.7(5) . . ? C5A C6A C1A 120.9(5) . . ? C2B C1B C6B 117.7(4) . . ? C2B C1B P2 122.6(4) . . ? C6B C1B P2 119.7(3) . . ? C3B C2B C1B 122.2(5) . . ? C2B C3B C4B 119.6(5) . . ? C3B C4B C5B 120.4(5) . . ? C4B C5B C6B 119.0(5) . . ? C1B C6B C5B 121.1(5) . . ? C6C C1C C2C 118.9(4) . . ? C6C C1C P2 124.0(4) . . ? C2C C1C P2 116.8(4) . . ? C3C C2C C1C 119.5(5) . . ? C4C C3C C2C 121.2(6) . . ? C5C C4C C3C 119.2(6) . . ? C4C C5C C6C 121.1(6) . . ? C5C C6C C1C 120.0(5) . . ? C2D C1D C6D 117.8(4) . . ? C2D C1D P1 117.6(4) . . ? C6D C1D P1 124.5(4) . . ? C1D C2D C3D 120.5(5) . . ? C4D C3D C2D 120.6(5) . . ? C3D C4D C5D 119.3(5) . . ? C6D C5D C4D 121.0(5) . . ? C5D C6D C1D 120.7(5) . . ? C2E C1E C6E 117.8(4) . . ? C2E C1E P1 123.9(4) . . ? C6E C1E P1 118.2(4) . . ? C1E C2E C3E 121.2(5) . . ? C4E C3E C2E 120.1(5) . . ? C3E C4E C5E 120.1(5) . . ? C4E C5E C6E 120.1(5) . . ? C1E C6E C5E 120.6(5) . . ? C2F C1F C6F 119.7(5) . . ? C2F C1F P1 117.4(4) . . ? C6F C1F P1 122.9(4) . . ? C1F C2F C3F 120.5(6) . . ? C2F C3F C4F 118.8(7) . . ? C5F C4F C3F 121.0(6) . . ? C6F C5F C4F 120.4(7) . . ? C5F C6F C1F 119.6(6) . . ? C2G C1G C6G 118.4(4) . . ? C2G C1G P3 118.9(4) . . ? C6G C1G P3 122.6(4) . . ? C1G C2G C3G 120.1(5) . . ? C4G C3G C2G 121.3(5) . . ? C5G C4G C3G 119.5(5) . . ? C4G C5G C6G 120.4(5) . . ? C5G C6G C1G 120.4(5) . . ? C2H C1H C6H 119.3(5) . . ? C2H C1H P3 124.0(4) . . ? C6H C1H P3 116.7(4) . . ? C1H C2H C3H 120.4(7) . . ? C4H C3H C2H 121.6(7) . . ? C3H C4H C5H 118.9(7) . . ? C4H C5H C6H 120.8(7) . . ? C1H C6H C5H 118.9(6) . . ? C6I C1I C2I 115.7(5) . . ? C6I C1I P3 124.7(4) . . ? C2I C1I P3 118.7(4) . . ? C1I C2I C3I 121.0(6) . . ? C4I C3I C2I 120.8(6) . . ? C5I C4I C3I 118.6(6) . . ? C4I C5I C6I 119.5(7) . . ? C1I C6I C5I 123.6(7) . . ? P5 Ag3 P4 120.24(5) . . ? P5 Ag3 Se4 121.56(3) . . ? P4 Ag3 Se4 96.51(3) . . ? P5 Ag3 Se3 96.33(3) . . ? P4 Ag3 Se3 115.33(4) . . ? Se4 Ag3 Se3 107.41(2) . . ? P5 Ag3 Ag4 111.09(3) . . ? P4 Ag3 Ag4 128.65(4) . . ? Se4 Ag3 Ag4 54.731(17) . . ? Se3 Ag3 Ag4 54.430(16) . . ? P6 Ag4 Se4 118.05(4) . . ? P6 Ag4 Se3 126.31(4) . . ? Se4 Ag4 Se3 115.50(2) . . ? P6 Ag4 Ag3 168.65(4) . . ? Se4 Ag4 Ag3 58.078(16) . . ? Se3 Ag4 Ag3 59.469(17) . . ? C3 Se3 Ag4 94.09(19) . . ? C3 Se3 Ag3 96.3(2) . . ? Ag4 Se3 Ag3 66.101(17) . . ? C4 Se4 Ag4 104.23(17) . . ? C4 Se4 Ag3 96.25(14) . . ? Ag4 Se4 Ag3 67.191(17) . . ? C1K P4 C1J 105.2(2) . . ? C1K P4 C1L 103.0(3) . . ? C1J P4 C1L 105.0(3) . . ? C1K P4 Ag3 118.5(2) . . ? C1J P4 Ag3 106.93(17) . . ? C1L P4 Ag3 116.96(19) . . ? C1N P5 C1O 104.2(2) . . ? C1N P5 C1M 104.1(2) . . ? C1O P5 C1M 102.8(2) . . ? C1N P5 Ag3 111.19(15) . . ? C1O P5 Ag3 122.52(15) . . ? C1M P5 Ag3 110.30(16) . . ? C1R P6 C1Q 104.9(2) . . ? C1R P6 C1P 106.2(2) . . ? C1Q P6 C1P 102.5(2) . . ? C1R P6 Ag4 113.38(16) . . ? C1Q P6 Ag4 112.74(18) . . ? C1P P6 Ag4 116.08(18) . . ? O3 C3 C31 119.6(7) . . ? O3 C3 Se3 122.6(5) . . ? C31 C3 Se3 117.8(5) . . ? O4 C4 C41 121.1(5) . . ? O4 C4 Se4 123.2(5) . . ? C41 C4 Se4 115.7(4) . . ? C36 C31 C32 115.4(7) . . ? C36 C31 C3 123.3(7) . . ? C32 C31 C3 121.2(7) . . ? C33 C32 C31 121.5(8) . . ? C34 C33 C32 120.0(8) . . ? C35 C34 C33 121.3(9) . . ? C34 C35 C36 118.2(8) . . ? C31 C36 C35 123.2(8) . . ? C42 C41 C46 120.0(5) . . ? C42 C41 C4 117.6(5) . . ? C46 C41 C4 122.4(5) . . ? C41 C42 C43 122.0(6) . . ? C44 C43 C42 117.4(6) . . ? C45 C44 C43 121.1(6) . . ? C46 C45 C44 119.9(6) . . ? C45 C46 C41 119.6(6) . . ? C6J C1J C2J 118.2(6) . . ? C6J C1J P4 122.7(4) . . ? C2J C1J P4 118.9(4) . . ? C3J C2J C1J 119.9(6) . . ? C4J C3J C2J 120.4(7) . . ? C3J C4J C5J 119.8(7) . . ? C4J C5J C6J 121.3(7) . . ? C1J C6J C5J 120.3(6) . . ? C6K C1K C2K 117.9(6) . . ? C6K C1K P4 123.7(5) . . ? C2K C1K P4 118.4(5) . . ? C1K C2K C3K 121.2(8) . . ? C4K C3K C2K 121.2(8) . . ? C3K C4K C5K 118.9(8) . . ? C4K C5K C6K 120.9(9) . . ? C1K C6K C5K 119.9(8) . . ? C6L C1L C2L 118.9(6) . . ? C6L C1L P4 124.9(5) . . ? C2L C1L P4 116.1(5) . . ? C1L C2L C3L 119.5(8) . . ? C4L C3L C2L 120.9(10) . . ? C3L C4L C5L 119.0(9) . . ? C4L C5L C6L 121.2(10) . . ? C5L C6L C1L 120.5(8) . . ? C6M C1M C2M 118.5(5) . . ? C6M C1M P5 117.7(4) . . ? C2M C1M P5 123.8(4) . . ? C1M C2M C3M 120.2(5) . . ? C4M C3M C2M 121.0(5) . . ? C5M C4M C3M 119.4(5) . . ? C4M C5M C6M 120.2(6) . . ? C1M C6M C5M 120.7(5) . . ? C6N C1N C2N 117.8(5) . . ? C6N C1N P5 124.5(4) . . ? C2N C1N P5 117.8(4) . . ? C3N C2N C1N 121.2(5) . . ? C2N C3N C4N 119.7(5) . . ? C5N C4N C3N 120.1(6) . . ? C6N C5N C4N 119.8(5) . . ? C5N C6N C1N 121.4(5) . . ? C6O C1O C2O 118.3(5) . . ? C6O C1O P5 123.2(4) . . ? C2O C1O P5 118.4(4) . . ? C3O C2O C1O 120.8(5) . . ? C2O C3O C4O 119.7(6) . . ? C5O C4O C3O 120.1(5) . . ? C4O C5O C6O 119.3(6) . . ? C1O C6O C5O 121.7(5) . . ? C2P C1P C6P 117.9(5) . . ? C2P C1P P6 118.9(5) . . ? C6P C1P P6 123.2(4) . . ? C1P C2P C3P 120.5(7) . . ? C4P C3P C2P 120.5(7) . . ? C3P C4P C5P 120.1(7) . . ? C6P C5P C4P 119.6(6) . . ? C5P C6P C1P 121.3(6) . . ? C2Q C1Q C6Q 118.0(5) . . ? C2Q C1Q P6 124.9(4) . . ? C6Q C1Q P6 117.1(4) . . ? C1Q C2Q C3Q 120.2(5) . . ? C4Q C3Q C2Q 122.0(6) . . ? C3Q C4Q C5Q 118.4(6) . . ? C6Q C5Q C4Q 120.8(6) . . ? C5Q C6Q C1Q 120.5(6) . . ? C2R C1R C6R 118.5(5) . . ? C2R C1R P6 124.6(4) . . ? C6R C1R P6 116.8(4) . . ? C1R C2R C3R 121.2(6) . . ? C4R C3R C2R 119.8(6) . . ? C5R C4R C3R 119.5(6) . . ? C4R C5R C6R 121.1(6) . . ? C5R C6R C1R 119.8(6) . . ? O1S C1S C2S 123.7(10) . . ? O1S C1S C3S 136.1(10) . . ? C2S C1S C3S 97.5(7) . . ? N1S C4S C5S 162.8(17) . . ? _diffrn_measured_fraction_theta_max 0.877 _diffrn_reflns_theta_full 29.61 _diffrn_measured_fraction_theta_full 0.877 _refine_diff_density_max 0.962 _refine_diff_density_min -0.557 _refine_diff_density_rms 0.099