# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Shashank Mishra' 'Stephane Daniele' 'Erwan Jeanneau' 'G Ledoux' _publ_contact_author_name 'Shashank Mishra' _publ_contact_author_email MISHRASHASHANK74@REDIFFMAIL.COM _publ_section_title ; Reactions of metal iodides as a simple route to heterometallics: Synthesis, structural transformations, thermal and luminescent properties of novel hybrid iodoargentate derivatives templated by [YL8]3+ or [YL7]3+ cations (L = DMF or DMSO) ; # Attachment 'combd clfs_DT_YAgI.cif' data_complex_1 _database_code_depnum_ccdc_archive 'CCDC 691292' _audit_creation_date 07-12-20 _audit_creation_method CRYSTALS_ver_12.85 _oxford_structure_analysis_title 'scale in C 2/c' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 17.8061(3) _cell_length_b 19.6214(4) _cell_length_c 28.8254(5) _cell_angle_alpha 90 _cell_angle_beta 94.8741(9) _cell_angle_gamma 90 _cell_volume 10034.6(3) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1 ' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156 5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4' I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 8 # Given Formula = C48 H168 Ag3 I24 N24 O24 Y3 # Dc = 3.38 Fooo = 6544.00 Mu = 97.51 M = 2551.02 # Found Formula = C48 H112 Ag6 I12 N16 O16 Y2 # Dc = 2.33 FOOO = 6544.00 Mu = 60.34 M = 1758.69 _chemical_formula_sum 'C24 H56 Ag3 I6 N8 O8 Y' _chemical_formula_moiety 'C24 H56 N8 O8 Y, Ag3 I6' _chemical_compound_source ? _chemical_formula_weight 1758.69 _cell_measurement_reflns_used 52928 _cell_measurement_theta_min 0.407 _cell_measurement_theta_max 27.878 _cell_measurement_temperature 150 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_min 0.31 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_max 0.35 _exptl_crystal_density_diffrn 2.328 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 6544 _exptl_absorpt_coefficient_mu 6.034 # Sheldrick geometric approximatio 0.12 0.16 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.08 _exptl_absorpt_correction_T_max 0.16 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device 'Nonius KappaCCD' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 46294 _reflns_number_total 11901 _diffrn_reflns_av_R_equivalents 0.096 # Number of reflections with Friedels Law is 11901 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 11948 _diffrn_reflns_theta_min 1.418 _diffrn_reflns_theta_max 27.858 _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.301 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _reflns_limit_h_min -23 _reflns_limit_h_max 23 _reflns_limit_k_min 0 _reflns_limit_k_max 25 _reflns_limit_l_min 0 _reflns_limit_l_max 37 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -3.29 _refine_diff_density_max 3.91 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 7782 _refine_ls_number_restraints 12 _refine_ls_number_parameters 451 _oxford_refine_ls_R_factor_ref 0.0446 _refine_ls_wR_factor_ref 0.0524 _refine_ls_goodness_of_fit_ref 1.1075 _refine_ls_shift/su_max 0.001601 # The values computed from all data _oxford_reflns_number_all 11858 _refine_ls_R_factor_all 0.0649 _refine_ls_wR_factor_all 0.0631 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 8590 _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_gt 0.0546 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.30 0.719E-02 0.785 -0.155 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens C1 C 0.8919(4) 0.1509(4) 0.3687(3) 0.0390 1.0000 Uani . . . . . . . C2 C 0.9430(6) 0.2231(5) 0.3103(3) 0.0563 1.0000 Uani . U . . . . . C3 C 0.9641(8) 0.1003(6) 0.3117(5) 0.0877 1.0000 Uani . U . . . . . C4 C 0.6672(4) 0.1525(4) 0.3546(3) 0.0400 1.0000 Uani . . . . . . . C5 C 0.5753(5) 0.2165(5) 0.3062(3) 0.0547 1.0000 Uani . . . . . . . C6 C 0.7127(5) 0.2364(6) 0.3035(4) 0.0668 1.0000 Uani . . . . . . . C7 C 0.7006(4) -0.0286(4) 0.3057(2) 0.0393 1.0000 Uani . . . . . . . C8 C 0.5702(6) -0.0557(8) 0.3062(4) 0.0787 1.0000 Uani . U . . . . . C9 C 0.6433(6) -0.0976(5) 0.2430(3) 0.0580 1.0000 Uani . U . . . . . C10 C 0.8459(4) -0.0943(4) 0.3540(3) 0.0375 1.0000 Uani . . . . . . . C11 C 0.9676(4) -0.0876(4) 0.3237(3) 0.0450 1.0000 Uani . . . . . . . C12 C 0.8788(5) -0.1785(4) 0.2974(3) 0.0449 1.0000 Uani . . . . . . . C13 C 0.8009(4) 0.1248(4) 0.5104(3) 0.0437 1.0000 Uani . . . . . . . C14 C 0.8494(6) 0.1750(6) 0.5833(3) 0.0600 1.0000 Uani . . . . . . . C15 C 0.8516(6) 0.2395(5) 0.5084(4) 0.0599 1.0000 Uani . . . . . . . C16 C 0.6134(4) 0.0675(4) 0.4629(3) 0.0367 1.0000 Uani . . . . . . . C17 C 0.4957(5) 0.0938(4) 0.4944(3) 0.0457 1.0000 Uani . . . . . . . C18 C 0.4985(5) 0.0501(5) 0.4141(3) 0.0549 1.0000 Uani . . . . . . . C19 C 0.6703(4) -0.0993(4) 0.4228(3) 0.0390 1.0000 Uani . . . . . . . C20 C 0.5760(4) -0.1890(4) 0.4228(3) 0.0447 1.0000 Uani . . . . . . . C21 C 0.7064(5) -0.2067(4) 0.4581(3) 0.0472 1.0000 Uani . . . . . . . C22 C 0.8842(4) -0.0529(4) 0.4877(2) 0.0341 1.0000 Uani . . . . . . . C23 C 0.9482(6) -0.1296(5) 0.5427(3) 0.0661 1.0000 Uani . . . . . . . C24 C 0.9483(4) -0.0054(4) 0.5578(3) 0.0436 1.0000 Uani . . . . . . . N1 N 0.9285(4) 0.1583(3) 0.3318(2) 0.0461 1.0000 Uani . . . . . . . N2 N 0.6520(3) 0.2001(3) 0.3231(2) 0.0364 1.0000 Uani . . . . . . . N3 N 0.6412(4) -0.0599(4) 0.2862(2) 0.0405 1.0000 Uani . . . . . . . N4 N 0.8935(3) -0.1185(3) 0.3262(2) 0.0331 1.0000 Uani . . . . . . . N5 N 0.8329(4) 0.1767(4) 0.5326(2) 0.0438 1.0000 Uani . . . . . . . N6 N 0.5400(3) 0.0691(3) 0.4577(2) 0.0378 1.0000 Uani . . . . . . . N7 N 0.6513(3) -0.1620(3) 0.4341(2) 0.0368 1.0000 Uani . . . . . . . N8 N 0.9282(3) -0.0618(3) 0.5262(2) 0.0381 1.0000 Uani . . . . . . . O1 O 0.8785(3) 0.0963(3) 0.3876(2) 0.0448 1.0000 Uani . . . . . . . O2 O 0.7308(3) 0.1351(3) 0.37046(18) 0.0399 1.0000 Uani . . . . . . . O3 O 0.7046(3) 0.0028(3) 0.34286(17) 0.0462 1.0000 Uani . . . . . . . O4 O 0.8566(3) -0.0417(3) 0.37776(18) 0.0415 1.0000 Uani . . . . . . . O5 O 0.7829(4) 0.1232(3) 0.46810(19) 0.0525 1.0000 Uani . . . . . . . O6 O 0.6531(3) 0.0477(3) 0.43226(19) 0.0441 1.0000 Uani . . . . . . . O7 O 0.7337(3) -0.0739(3) 0.42975(17) 0.0358 1.0000 Uani . . . . . . . O8 O 0.8607(3) 0.0039(3) 0.47313(16) 0.0358 1.0000 Uani . . . . . . . Ag1 Ag 0.67246(4) -0.17397(4) 0.62313(2) 0.0523 1.0000 Uani . . . . . . . Ag2 Ag 0.77861(5) -0.09728(4) 0.68255(4) 0.0792 1.0000 Uani . . . . . . . Ag3 Ag 0.70958(6) 0.01663(5) 0.63457(3) 0.0797 1.0000 Uani . . . . . . . I1 I 0.56965(3) -0.26006(3) 0.578440(18) 0.0437 1.0000 Uani . . . . . . . I2 I 0.81799(3) -0.23074(3) 0.676573(18) 0.0451 1.0000 Uani . . . . . . . I3 I 0.84569(3) 0.02620(3) 0.698494(19) 0.0464 1.0000 Uani . . . . . . . I4 I 0.63900(3) 0.13458(3) 0.607740(18) 0.0477 1.0000 Uani . . . . . . . I5 I 0.62055(3) -0.09039(3) 0.700104(18) 0.0454 1.0000 Uani . . . . . . . I6 I 0.73206(3) -0.07547(3) 0.562838(17) 0.0447 1.0000 Uani . . . . . . . Y1 Y 0.77607(3) 0.03661(3) 0.41114(2) 0.0292 1.0000 Uani . . . . . . . H11 H 0.8741 0.1907 0.3818 0.0433 1.0000 Uiso R . . . . . . H21 H 0.9966 0.2284 0.3090 0.0831 1.0000 Uiso R . . . . . . H22 H 0.9241 0.2597 0.3280 0.0830 1.0000 Uiso R . . . . . . H23 H 0.9190 0.2238 0.2794 0.0830 1.0000 Uiso R . . . . . . H31 H 1.0061 0.1157 0.2956 0.1391 1.0000 Uiso R . . . . . . H32 H 0.9815 0.0688 0.3359 0.1391 1.0000 Uiso R . . . . . . H33 H 0.9273 0.0786 0.2900 0.1389 1.0000 Uiso R . . . . . . H41 H 0.6264 0.1297 0.3659 0.0460 1.0000 Uiso R . . . . . . H51 H 0.5678 0.2067 0.2734 0.0790 1.0000 Uiso R . . . . . . H52 H 0.5661 0.2638 0.3115 0.0790 1.0000 Uiso R . . . . . . H53 H 0.5412 0.1894 0.3225 0.0789 1.0000 Uiso R . . . . . . H61 H 0.7030 0.2844 0.3031 0.0950 1.0000 Uiso R . . . . . . H62 H 0.7599 0.2278 0.3212 0.0950 1.0000 Uiso R . . . . . . H63 H 0.7160 0.2208 0.2721 0.0948 1.0000 Uiso R . . . . . . H71 H 0.7440 -0.0301 0.2897 0.0452 1.0000 Uiso R . . . . . . H91 H 0.6102 -0.0763 0.2191 0.0879 1.0000 Uiso R . . . . . . H92 H 0.6268 -0.1436 0.2477 0.0879 1.0000 Uiso R . . . . . . H93 H 0.6936 -0.0981 0.2338 0.0881 1.0000 Uiso R . . . . . . H101 H 0.8009 -0.1180 0.3560 0.0440 1.0000 Uiso R . . . . . . H111 H 0.9715 -0.0703 0.2928 0.0651 1.0000 Uiso R . . . . . . H112 H 1.0055 -0.1221 0.3305 0.0649 1.0000 Uiso R . . . . . . H113 H 0.9752 -0.0513 0.3459 0.0651 1.0000 Uiso R . . . . . . H121 H 0.9164 -0.2128 0.3053 0.0648 1.0000 Uiso R . . . . . . H122 H 0.8298 -0.1959 0.3024 0.0650 1.0000 Uiso R . . . . . . H123 H 0.8801 -0.1661 0.2655 0.0649 1.0000 Uiso R . . . . . . H131 H 0.7912 0.0862 0.5275 0.0502 1.0000 Uiso R . . . . . . H141 H 0.9019 0.1835 0.5913 0.0841 1.0000 Uiso R . . . . . . H142 H 0.8363 0.1314 0.5951 0.0839 1.0000 Uiso R . . . . . . H143 H 0.8203 0.2095 0.5971 0.0839 1.0000 Uiso R . . . . . . H151 H 0.8343 0.2784 0.5248 0.0880 1.0000 Uiso R . . . . . . H152 H 0.9050 0.2435 0.5069 0.0881 1.0000 Uiso R . . . . . . H153 H 0.8272 0.2396 0.4773 0.0879 1.0000 Uiso R . . . . . . H161 H 0.6371 0.0813 0.4912 0.0419 1.0000 Uiso R . . . . . . H171 H 0.4625 0.0579 0.5026 0.0689 1.0000 Uiso R . . . . . . H172 H 0.5282 0.1062 0.5215 0.0690 1.0000 Uiso R . . . . . . H173 H 0.4662 0.1326 0.4834 0.0688 1.0000 Uiso R . . . . . . H181 H 0.4628 0.0150 0.4198 0.0770 1.0000 Uiso R . . . . . . H182 H 0.5329 0.0333 0.3929 0.0771 1.0000 Uiso R . . . . . . H183 H 0.4720 0.0890 0.4008 0.0771 1.0000 Uiso R . . . . . . H191 H 0.6322 -0.0723 0.4085 0.0458 1.0000 Uiso R . . . . . . H201 H 0.5558 -0.2042 0.4510 0.0641 1.0000 Uiso R . . . . . . H202 H 0.5438 -0.1541 0.4083 0.0638 1.0000 Uiso R . . . . . . H203 H 0.5784 -0.2269 0.4019 0.0640 1.0000 Uiso R . . . . . . H211 H 0.7143 -0.2452 0.4385 0.0689 1.0000 Uiso R . . . . . . H212 H 0.6884 -0.2217 0.4867 0.0690 1.0000 Uiso R . . . . . . H213 H 0.7533 -0.1826 0.4642 0.0689 1.0000 Uiso R . . . . . . H221 H 0.8705 -0.0913 0.4700 0.0382 1.0000 Uiso R . . . . . . H231 H 1.0016 -0.1322 0.5510 0.0890 1.0000 Uiso R . . . . . . H232 H 0.9344 -0.1627 0.5187 0.0889 1.0000 Uiso R . . . . . . H233 H 0.9219 -0.1399 0.5697 0.0890 1.0000 Uiso R . . . . . . H241 H 0.9991 -0.0109 0.5713 0.0639 1.0000 Uiso R . . . . . . H242 H 0.9438 0.0369 0.5411 0.0640 1.0000 Uiso R . . . . . . H243 H 0.9148 -0.0048 0.5822 0.0639 1.0000 Uiso R . . . . . . H81 H 0.5768 -0.0304 0.3348 0.1230 1.0000 Uiso R . . . . . . H82 H 0.5528 -0.1010 0.3122 0.1228 1.0000 Uiso R . . . . . . H83 H 0.5346 -0.0323 0.2847 0.1230 1.0000 Uiso 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 C1 0.029(3) 0.045(4) 0.044(4) 0.004(3) 0.007(3) 0.006(3) C2 0.074(6) 0.050(4) 0.048(4) 0.015(4) 0.022(4) 0.001(4) C3 0.122(8) 0.068(6) 0.081(6) 0.008(5) 0.050(6) 0.012(6) C4 0.038(4) 0.041(4) 0.040(4) 0.007(3) -0.003(3) -0.003(3) C5 0.042(4) 0.066(6) 0.056(5) 0.013(4) 0.003(4) 0.012(4) C6 0.042(4) 0.093(7) 0.064(6) 0.050(6) -0.005(4) -0.008(5) C7 0.047(4) 0.043(4) 0.027(3) 0.003(3) -0.002(3) 0.006(3) C8 0.052(5) 0.138(8) 0.047(5) -0.014(5) 0.007(4) -0.009(5) C9 0.064(5) 0.078(6) 0.031(4) -0.016(4) -0.003(3) -0.005(4) C10 0.029(3) 0.040(4) 0.044(4) -0.001(3) 0.004(3) 0.005(3) C11 0.037(4) 0.045(4) 0.055(5) -0.006(3) 0.012(3) -0.006(3) C12 0.059(5) 0.047(4) 0.031(4) -0.011(3) 0.012(3) 0.000(4) C13 0.042(4) 0.043(4) 0.044(4) -0.010(3) -0.004(3) 0.010(3) C14 0.057(5) 0.081(7) 0.040(4) -0.019(4) -0.004(4) -0.006(5) C15 0.052(5) 0.057(5) 0.069(6) 0.004(5) 0.000(4) -0.003(4) C16 0.033(3) 0.041(4) 0.037(4) -0.003(3) 0.007(3) 0.001(3) C17 0.041(4) 0.060(5) 0.038(4) 0.006(3) 0.016(3) 0.012(4) C18 0.049(5) 0.069(6) 0.046(5) -0.011(4) -0.001(4) 0.005(4) C19 0.040(4) 0.039(4) 0.038(4) 0.003(3) 0.006(3) 0.005(3) C20 0.039(4) 0.041(4) 0.054(5) -0.005(3) 0.005(3) -0.004(3) C21 0.050(5) 0.042(4) 0.048(4) 0.001(3) 0.001(4) 0.001(3) C22 0.034(3) 0.037(4) 0.031(3) 0.000(3) 0.002(3) 0.000(3) C23 0.082(7) 0.057(6) 0.055(5) 0.006(4) -0.022(5) 0.019(5) C24 0.039(4) 0.055(5) 0.035(4) 0.000(3) -0.004(3) -0.004(3) N1 0.058(4) 0.042(4) 0.041(3) 0.005(3) 0.016(3) 0.006(3) N2 0.035(3) 0.043(3) 0.031(3) 0.006(2) 0.000(2) 0.003(3) N3 0.040(3) 0.055(4) 0.026(3) -0.005(3) 0.004(2) 0.000(3) N4 0.031(3) 0.035(3) 0.033(3) -0.001(2) 0.004(2) -0.003(2) N5 0.039(3) 0.050(4) 0.043(3) -0.010(3) -0.001(3) -0.002(3) N6 0.033(3) 0.045(3) 0.035(3) -0.004(3) 0.005(2) 0.004(3) N7 0.033(3) 0.035(3) 0.042(3) 0.006(2) 0.005(2) 0.000(2) N8 0.038(3) 0.045(3) 0.030(3) 0.001(2) -0.001(2) 0.002(3) O1 0.035(3) 0.045(3) 0.053(3) 0.017(2) 0.003(2) -0.005(2) O2 0.033(2) 0.040(3) 0.046(3) 0.012(2) -0.003(2) 0.002(2) O3 0.055(3) 0.053(3) 0.029(3) -0.007(2) -0.008(2) 0.009(3) O4 0.040(3) 0.043(3) 0.043(3) -0.009(2) 0.009(2) 0.007(2) O5 0.066(4) 0.047(3) 0.041(3) -0.013(2) -0.013(3) 0.018(3) O6 0.043(3) 0.042(3) 0.050(3) 0.003(2) 0.018(2) 0.010(2) O7 0.033(2) 0.040(3) 0.035(2) 0.005(2) 0.0043(19) -0.004(2) O8 0.042(3) 0.037(3) 0.029(2) 0.0004(19) 0.002(2) 0.006(2) Ag1 0.0544(4) 0.0563(4) 0.0457(3) -0.0037(3) 0.0005(3) -0.0128(3) Ag2 0.0716(5) 0.0511(4) 0.1081(7) -0.0018(4) -0.0325(5) -0.0073(4) Ag3 0.1032(7) 0.0675(5) 0.0621(5) -0.0176(4) -0.0299(4) 0.0336(5) I1 0.0427(3) 0.0434(3) 0.0438(3) 0.0013(2) -0.0033(2) -0.0041(2) I2 0.0390(2) 0.0536(3) 0.0428(3) -0.0015(2) 0.0052(2) 0.0059(2) I3 0.0358(2) 0.0544(3) 0.0487(3) -0.0057(2) 0.0017(2) -0.0105(2) I4 0.0488(3) 0.0509(3) 0.0426(3) 0.0003(2) -0.0010(2) 0.0053(2) I5 0.0409(3) 0.0563(3) 0.0393(3) -0.0079(2) 0.0059(2) 0.0024(2) I6 0.0490(3) 0.0496(3) 0.0373(2) -0.0033(2) 0.0140(2) -0.0071(2) Y1 0.0284(3) 0.0336(3) 0.0254(3) 0.0008(2) 0.0021(2) 0.0007(2) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.08750(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . N1 . 1.303(10) yes C1 . O1 . 1.235(9) yes C1 . H11 . 0.933 no C2 . N1 . 1.448(10) yes C2 . H21 . 0.963 no C2 . H22 . 0.958 no C2 . H23 . 0.957 no C3 . N1 . 1.447(13) yes C3 . H31 . 0.962 no C3 . H32 . 0.963 no C3 . H33 . 0.964 no C4 . N2 . 1.315(9) yes C4 . O2 . 1.232(9) yes C4 . H41 . 0.934 no C5 . N2 . 1.448(10) yes C5 . H51 . 0.964 no C5 . H52 . 0.958 no C5 . H53 . 0.958 no C6 . N2 . 1.449(10) yes C6 . H61 . 0.958 no C6 . H62 . 0.962 no C6 . H63 . 0.960 no C7 . N3 . 1.308(10) yes C7 . O3 . 1.232(9) yes C7 . H71 . 0.933 no C8 . N3 . 1.435(11) yes C8 . H81 . 0.962 no C8 . H82 . 0.962 no C8 . H83 . 0.964 no C9 . N3 . 1.453(10) yes C9 . H91 . 0.962 no C9 . H92 . 0.962 no C9 . H93 . 0.955 no C10 . N4 . 1.307(9) yes C10 . O4 . 1.243(9) yes C10 . H101 . 0.933 no C11 . N4 . 1.458(9) yes C11 . H111 . 0.962 no C11 . H112 . 0.963 no C11 . H113 . 0.960 no C12 . N4 . 1.451(9) yes C12 . H121 . 0.962 no C12 . H122 . 0.958 no C12 . H123 . 0.956 no C13 . N5 . 1.310(10) yes C13 . O5 . 1.233(9) yes C13 . H131 . 0.929 no C14 . N5 . 1.467(11) yes C14 . H141 . 0.958 no C14 . H142 . 0.956 no C14 . H143 . 0.958 no C15 . N5 . 1.468(12) yes C15 . H151 . 0.961 no C15 . H152 . 0.960 no C15 . H153 . 0.962 no C16 . N6 . 1.303(9) yes C16 . O6 . 1.239(9) yes C16 . H161 . 0.926 no C17 . N6 . 1.457(9) yes C17 . H171 . 0.961 no C17 . H172 . 0.962 no C17 . H173 . 0.964 no C18 . N6 . 1.451(10) yes C18 . H181 . 0.959 no C18 . H182 . 0.961 no C18 . H183 . 0.960 no C19 . N7 . 1.324(10) yes C19 . O7 . 1.235(9) yes C19 . H191 . 0.929 no C20 . N7 . 1.451(9) yes C20 . H201 . 0.964 no C20 . H202 . 0.964 no C20 . H203 . 0.961 no C21 . N7 . 1.447(10) yes C21 . H211 . 0.961 no C21 . H212 . 0.956 no C21 . H213 . 0.963 no C22 . N8 . 1.315(9) yes C22 . O8 . 1.249(9) yes C22 . H221 . 0.931 no C23 . N8 . 1.447(11) yes C23 . H231 . 0.961 no C23 . H232 . 0.967 no C23 . H233 . 0.963 no C24 . N8 . 1.459(10) yes C24 . H241 . 0.960 no C24 . H242 . 0.959 no C24 . H243 . 0.959 no O1 . Y1 . 2.317(5) yes O2 . Y1 . 2.366(5) yes O3 . Y1 . 2.347(5) yes O4 . Y1 . 2.362(5) yes O5 . Y1 . 2.358(5) yes O6 . Y1 . 2.333(5) yes O7 . Y1 . 2.372(5) yes O8 . Y1 . 2.328(5) yes Ag1 . Ag2 . 2.8671(10) yes Ag1 . I1 . 2.7320(8) yes Ag1 . I2 . 3.1065(9) yes Ag1 . I5 . 2.9690(9) yes Ag1 . I6 . 2.8628(9) yes Ag2 . Ag3 . 2.8513(12) yes Ag2 . I2 . 2.7202(10) yes Ag2 . I3 . 2.7229(9) yes Ag2 . I5 . 2.9048(12) yes Ag3 . I3 . 2.9234(10) yes Ag3 . I4 . 2.7144(10) yes Ag3 . I5 . 3.3166(13) yes Ag3 . I6 . 2.8003(10) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . C1 . O1 . 125.8(7) yes N1 . C1 . H11 . 116.7 no O1 . C1 . H11 . 117.6 no N1 . C2 . H21 . 109.0 no N1 . C2 . H22 . 110.4 no H21 . C2 . H22 . 109.6 no N1 . C2 . H23 . 109.1 no H21 . C2 . H23 . 109.2 no H22 . C2 . H23 . 109.6 no N1 . C3 . H31 . 109.3 no N1 . C3 . H32 . 109.8 no H31 . C3 . H32 . 109.6 no N1 . C3 . H33 . 108.1 no H31 . C3 . H33 . 109.9 no H32 . C3 . H33 . 110.2 no N2 . C4 . O2 . 125.5(7) yes N2 . C4 . H41 . 117.3 no O2 . C4 . H41 . 117.2 no N2 . C5 . H51 . 109.6 no N2 . C5 . H52 . 109.3 no H51 . C5 . H52 . 109.8 no N2 . C5 . H53 . 109.3 no H51 . C5 . H53 . 109.3 no H52 . C5 . H53 . 109.6 no N2 . C6 . H61 . 110.4 no N2 . C6 . H62 . 110.7 no H61 . C6 . H62 . 109.1 no N2 . C6 . H63 . 108.6 no H61 . C6 . H63 . 109.1 no H62 . C6 . H63 . 109.0 no N3 . C7 . O3 . 126.3(8) yes N3 . C7 . H71 . 116.5 no O3 . C7 . H71 . 117.2 no N3 . C8 . H81 . 109.1 no N3 . C8 . H82 . 109.2 no H81 . C8 . H82 . 109.8 no N3 . C8 . H83 . 108.9 no H81 . C8 . H83 . 109.3 no H82 . C8 . H83 . 110.5 no N3 . C9 . H91 . 109.6 no N3 . C9 . H92 . 108.9 no H91 . C9 . H92 . 109.5 no N3 . C9 . H93 . 109.6 no H91 . C9 . H93 . 109.7 no H92 . C9 . H93 . 109.6 no N4 . C10 . O4 . 124.3(7) yes N4 . C10 . H101 . 117.5 no O4 . C10 . H101 . 118.2 no N4 . C11 . H111 . 109.2 no N4 . C11 . H112 . 108.6 no H111 . C11 . H112 . 109.3 no N4 . C11 . H113 . 110.7 no H111 . C11 . H113 . 109.6 no H112 . C11 . H113 . 109.3 no N4 . C12 . H121 . 110.1 no N4 . C12 . H122 . 109.0 no H121 . C12 . H122 . 109.9 no N4 . C12 . H123 . 109.0 no H121 . C12 . H123 . 109.5 no H122 . C12 . H123 . 109.4 no N5 . C13 . O5 . 124.7(8) yes N5 . C13 . H131 . 117.8 no O5 . C13 . H131 . 117.5 no N5 . C14 . H141 . 110.1 no N5 . C14 . H142 . 109.8 no H141 . C14 . H142 . 109.4 no N5 . C14 . H143 . 109.0 no H141 . C14 . H143 . 109.3 no H142 . C14 . H143 . 109.2 no N5 . C15 . H151 . 109.8 no N5 . C15 . H152 . 110.8 no H151 . C15 . H152 . 108.5 no N5 . C15 . H153 . 110.0 no H151 . C15 . H153 . 108.6 no H152 . C15 . H153 . 109.1 no N6 . C16 . O6 . 123.5(7) yes N6 . C16 . H161 . 118.1 no O6 . C16 . H161 . 118.3 no N6 . C17 . H171 . 108.6 no N6 . C17 . H172 . 110.4 no H171 . C17 . H172 . 109.0 no N6 . C17 . H173 . 109.6 no H171 . C17 . H173 . 109.3 no H172 . C17 . H173 . 110.0 no N6 . C18 . H181 . 109.5 no N6 . C18 . H182 . 109.5 no H181 . C18 . H182 . 109.1 no N6 . C18 . H183 . 109.9 no H181 . C18 . H183 . 109.2 no H182 . C18 . H183 . 109.6 no N7 . C19 . O7 . 125.8(7) yes N7 . C19 . H191 . 116.6 no O7 . C19 . H191 . 117.6 no N7 . C20 . H201 . 109.0 no N7 . C20 . H202 . 110.1 no H201 . C20 . H202 . 109.5 no N7 . C20 . H203 . 109.5 no H201 . C20 . H203 . 109.2 no H202 . C20 . H203 . 109.5 no N7 . C21 . H211 . 108.9 no N7 . C21 . H212 . 109.6 no H211 . C21 . H212 . 109.9 no N7 . C21 . H213 . 109.5 no H211 . C21 . H213 . 109.1 no H212 . C21 . H213 . 109.8 no N8 . C22 . O8 . 124.1(7) yes N8 . C22 . H221 . 117.7 no O8 . C22 . H221 . 118.1 no N8 . C23 . H231 . 110.0 no N8 . C23 . H232 . 109.9 no H231 . C23 . H232 . 109.1 no N8 . C23 . H233 . 109.6 no H231 . C23 . H233 . 109.2 no H232 . C23 . H233 . 109.1 no N8 . C24 . H241 . 109.8 no N8 . C24 . H242 . 109.7 no H241 . C24 . H242 . 109.6 no N8 . C24 . H243 . 109.4 no H241 . C24 . H243 . 109.2 no H242 . C24 . H243 . 109.0 no C2 . N1 . C3 . 114.9(7) yes C2 . N1 . C1 . 124.5(7) yes C3 . N1 . C1 . 120.5(8) yes C6 . N2 . C5 . 118.2(6) yes C6 . N2 . C4 . 120.2(6) yes C5 . N2 . C4 . 121.6(7) yes C9 . N3 . C8 . 117.4(7) yes C9 . N3 . C7 . 121.9(7) yes C8 . N3 . C7 . 120.6(7) yes C11 . N4 . C12 . 115.5(6) yes C11 . N4 . C10 . 121.0(6) yes C12 . N4 . C10 . 123.4(6) yes C15 . N5 . C14 . 117.3(7) yes C15 . N5 . C13 . 121.8(7) yes C14 . N5 . C13 . 120.8(8) yes C17 . N6 . C18 . 116.5(6) yes C17 . N6 . C16 . 121.7(6) yes C18 . N6 . C16 . 121.8(7) yes C20 . N7 . C21 . 117.6(6) yes C20 . N7 . C19 . 122.3(6) yes C21 . N7 . C19 . 120.2(6) yes C24 . N8 . C23 . 116.8(6) yes C24 . N8 . C22 . 121.5(6) yes C23 . N8 . C22 . 120.9(7) yes C1 . O1 . Y1 . 138.9(5) yes C4 . O2 . Y1 . 132.3(5) yes C7 . O3 . Y1 . 149.0(5) yes C10 . O4 . Y1 . 133.9(5) yes C13 . O5 . Y1 . 134.4(5) yes C16 . O6 . Y1 . 145.1(5) yes C19 . O7 . Y1 . 129.5(5) yes C22 . O8 . Y1 . 132.9(4) yes Ag2 . Ag1 . I1 . 170.94(4) yes Ag2 . Ag1 . I2 . 54.00(2) yes I1 . Ag1 . I2 . 120.62(3) yes Ag2 . Ag1 . I5 . 59.67(3) yes I1 . Ag1 . I5 . 117.08(3) yes I2 . Ag1 . I5 . 97.30(2) yes Ag2 . Ag1 . I6 . 75.45(3) yes I1 . Ag1 . I6 . 113.53(3) yes I2 . Ag1 . I6 . 101.92(3) yes I5 . Ag1 . I6 . 103.64(3) yes Ag1 . Ag2 . Ag3 . 83.48(3) yes Ag1 . Ag2 . I2 . 67.50(3) yes Ag3 . Ag2 . I2 . 145.76(4) yes Ag1 . Ag2 . I3 . 145.62(4) yes Ag3 . Ag2 . I3 . 63.21(3) yes I2 . Ag2 . I3 . 139.07(4) yes Ag1 . Ag2 . I5 . 61.91(2) yes Ag3 . Ag2 . I5 . 70.36(3) yes I2 . Ag2 . I5 . 108.34(3) yes I3 . Ag2 . I5 . 110.30(4) yes Ag2 . Ag3 . I3 . 56.25(2) yes Ag2 . Ag3 . I4 . 167.57(4) yes I3 . Ag3 . I4 . 117.63(4) yes Ag2 . Ag3 . I5 . 55.57(3) yes I3 . Ag3 . I5 . 95.30(3) yes I4 . Ag3 . I5 . 118.03(4) yes Ag2 . Ag3 . I6 . 76.68(3) yes I3 . Ag3 . I6 . 110.12(3) yes I4 . Ag3 . I6 . 115.57(3) yes I5 . Ag3 . I6 . 96.73(3) yes Ag1 . I2 . Ag2 . 58.50(2) yes Ag3 . I3 . Ag2 . 60.54(3) yes Ag3 . I5 . Ag1 . 74.32(2) yes Ag3 . I5 . Ag2 . 54.07(2) yes Ag1 . I5 . Ag2 . 58.42(2) yes Ag1 . I6 . Ag3 . 84.48(3) yes O7 . Y1 . O2 . 139.22(17) yes O7 . Y1 . O4 . 73.31(18) yes O2 . Y1 . O4 . 121.51(19) yes O7 . Y1 . O5 . 120.0(2) yes O2 . Y1 . O5 . 75.63(19) yes O4 . Y1 . O5 . 139.1(2) yes O7 . Y1 . O3 . 76.75(19) yes O2 . Y1 . O3 . 71.21(19) yes O4 . Y1 . O3 . 77.23(19) yes O5 . Y1 . O3 . 141.23(19) yes O7 . Y1 . O6 . 72.71(18) yes O2 . Y1 . O6 . 76.43(18) yes O4 . Y1 . O6 . 141.5(2) yes O5 . Y1 . O6 . 75.2(2) yes O3 . Y1 . O6 . 77.9(2) yes O7 . Y1 . O8 . 76.81(17) yes O2 . Y1 . O8 . 140.96(18) yes O4 . Y1 . O8 . 75.96(18) yes O5 . Y1 . O8 . 70.90(18) yes O3 . Y1 . O8 . 146.64(19) yes O7 . Y1 . O1 . 143.25(18) yes O2 . Y1 . O1 . 71.68(18) yes O4 . Y1 . O1 . 71.9(2) yes O5 . Y1 . O1 . 81.1(2) yes O3 . Y1 . O1 . 106.3(2) yes O6 . Y1 . O8 . 112.74(19) yes O6 . Y1 . O1 . 144.0(2) yes O8 . Y1 . O1 . 83.67(18) yes #===END data_complex_2 _database_code_depnum_ccdc_archive 'CCDC 691293' _audit_creation_date 07-12-20 _audit_creation_method CRYSTALS_ver_12.85 _oxford_structure_analysis_title 'scale in C 2/m' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 11.7749(3) _cell_length_b 21.4146(5) _cell_length_c 20.1672(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5085.3(2) _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'C 2 2 21 ' _symmetry_space_group_name_Hall 'C 2c 2' loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,y+1/2,z x,-y,-z x+1/2,-y+1/2,-z -x,y,-z+1/2 -x+1/2,y+1/2,-z+1/2 -x,-y,z+1/2 -x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156 5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4' I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C24 H56 Ag2 I5 O8 S8 Y1 # Dc = 2.18 Fooo = 2936.00 Mu = 52.93 M = 834.20 # Found Formula = C16 H48 Ag2 I5 O8 S8 Y1 # Dc = 2.04 FOOO = 2936.00 Mu = 52.86 M = 782.12 _chemical_formula_sum 'C16 H48 Ag2 I5 O8 S8 Y1' _chemical_formula_moiety 'C16 H48 O8 S8 Y, Ag2 I5' _chemical_compound_source ? _chemical_formula_weight 1564.24 _cell_measurement_reflns_used 3279 _cell_measurement_theta_min 0.730 _cell_measurement_theta_max 27.878 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_min 0.12 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_max 0.24 _exptl_crystal_density_diffrn 2.043 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 2936 _exptl_absorpt_coefficient_mu 5.286 # Sheldrick geometric approximatio 0.28 0.52 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.2812 _exptl_absorpt_correction_T_max 0.5165 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device 'Nonius KappaCCD' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 5967 _reflns_number_total 5956 _diffrn_reflns_av_R_equivalents 0.043 # Number of reflections with Friedels Law is 679 # Number of reflections without Friedels Law is 5956 # Theoretical number of reflections is about 3028 _diffrn_reflns_theta_min 1.902 _diffrn_reflns_theta_max 27.866 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.866 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _reflns_limit_h_min -15 _reflns_limit_h_max 15 _reflns_limit_k_min 0 _reflns_limit_k_max 28 _reflns_limit_l_min 0 _reflns_limit_l_max 26 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -2.39 _refine_diff_density_max 4.23 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 4474 _refine_ls_number_restraints 81 _refine_ls_number_parameters 183 _oxford_refine_ls_R_factor_ref 0.0821 _refine_ls_wR_factor_ref 0.0954 _refine_ls_goodness_of_fit_ref 1.0573 _refine_ls_shift/su_max 0.000440 # The values computed from all data _oxford_reflns_number_all 5938 _refine_ls_R_factor_all 0.0990 _refine_ls_wR_factor_all 0.1129 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 4847 _refine_ls_R_factor_gt 0.0862 _refine_ls_wR_factor_gt 0.0980 _refine_ls_abs_structure_Flack 0.007(19) _refine_ls_abs_structure_details 'Flack (1983), 5277 Friedel-pairs' # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration ad _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.11 0.551 0.483 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens C1 C -0.160(3) 0.3256(13) 0.4494(11) 0.0955 1.0000 Uani . U . . . . . C2 C -0.212(3) 0.2107(14) 0.4128(12) 0.1007 1.0000 Uani . U . . . . . C3 C -0.171(3) 0.1464(14) 0.2337(14) 0.1215 1.0000 Uani D U . . . . . C4 C -0.207(4) 0.1896(19) 0.1133(16) 0.1376 1.0000 Uani . U . . . . . C5 C -0.162(5) 0.3740(19) 0.0381(18) 0.1548 1.0000 Uani D U . . . . . C6 C -0.100(4) 0.4808(12) 0.0855(16) 0.1662 1.0000 Uani D U . . . . . C7 C 0.347(4) 0.372(2) 0.226(2) 0.1627 1.0000 Uani . U . . . . . C8 C 0.268(4) 0.492(2) 0.198(2) 0.1604 1.0000 Uani . U . . . . . S1 S -0.1026(4) 0.2683(2) 0.3985(2) 0.0594 1.0000 Uani . U . . . . . S2 S -0.2013(6) 0.2165(3) 0.2000(3) 0.0851 1.0000 Uani D U . . . . . S3 S -0.1473(7) 0.4079(5) 0.1198(3) 0.1031 1.0000 Uani D U . . . . . S4 S 0.2387(6) 0.4097(4) 0.1913(2) 0.0899 1.0000 Uani . U . . . . . O1 O -0.1271(10) 0.2883(6) 0.3297(5) 0.0518 1.0000 Uani . U . . . . . O2 O -0.1069(11) 0.2577(6) 0.1942(6) 0.0607 1.0000 Uani . U . . . . . O3 O -0.0369(12) 0.3797(7) 0.1461(6) 0.0667 1.0000 Uani . U . . . . . O4 O 0.1440(11) 0.4032(6) 0.2389(6) 0.0605 1.0000 Uani . U . . . . . Y1 Y 0.0000 0.33115(7) 0.2500 0.0292 1.0000 Uani S T . . . . . Ag1 Ag 0.47795(14) 0.43715(6) 0.02205(7) 0.0599 1.0000 Uani . . . . . . . I3 I 0.26099(15) 0.5000 0.0000 0.0774 1.0000 Uani S T . . . . . I1 I 0.50757(15) 0.31713(6) 0.06817(7) 0.0776 1.0000 Uani . . . . . . . I2 I 0.59030(17) 0.53370(7) 0.10487(7) 0.0888 1.0000 Uani . . . . . . . H81 H 0.2085 0.5160 0.1742 0.1795 1.0000 Uiso R . . . . . . H82 H 0.2684 0.5043 0.2462 0.1795 1.0000 Uiso R . . . . . . H83 H 0.3441 0.5006 0.1785 0.1795 1.0000 Uiso R . . . . . . H71 H 0.3289 0.3270 0.2224 0.1815 1.0000 Uiso R . . . . . . H72 H 0.3477 0.3845 0.2744 0.1815 1.0000 Uiso R . . . . . . H73 H 0.4234 0.3808 0.2067 0.1815 1.0000 Uiso R . . . . . . H11 H -0.1104 0.3635 0.4496 0.1117 1.0000 Uiso R . . . . . . H12 H -0.1655 0.3084 0.4954 0.1117 1.0000 Uiso R . . . . . . H13 H -0.2378 0.3374 0.4335 0.1117 1.0000 Uiso R . . . . . . H21 H -0.1944 0.1727 0.3859 0.1187 1.0000 Uiso R . . . . . . H22 H -0.2146 0.1992 0.4609 0.1187 1.0000 Uiso R . . . . . . H23 H -0.2868 0.2282 0.3990 0.1187 1.0000 Uiso R . . . . . . H51 H -0.1925 0.3305 0.0409 0.1720 1.0000 Uiso R . . . . . . H52 H -0.2132 0.3999 0.0096 0.1720 1.0000 Uiso R . . . . . . H53 H -0.0842 0.3731 0.0183 0.1720 1.0000 Uiso R . . . . . . H41 H -0.2282 0.2255 0.0842 0.1526 1.0000 Uiso R . . . . . . H42 H -0.2660 0.1561 0.1095 0.1526 1.0000 Uiso R . . . . . . H43 H -0.1317 0.1726 0.0992 0.1526 1.0000 Uiso R . . . . . . H31 H -0.1622 0.1511 0.2828 0.1388 1.0000 Uiso R . . . . . . H32 H -0.2325 0.1152 0.2243 0.1388 1.0000 Uiso R . . . . . . H33 H -0.0982 0.1316 0.2139 0.1388 1.0000 Uiso R . . . . . . H61 H -0.0847 0.5109 0.1223 0.1994 1.0000 Uiso R . . . . . . H62 H -0.1606 0.4980 0.0559 0.1994 1.0000 Uiso R . . . . . . H63 H -0.0289 0.4743 0.0592 0.1994 1.0000 Uiso 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 C1 0.130(14) 0.103(12) 0.054(9) 0.005(9) 0.021(9) -0.050(12) C2 0.139(13) 0.103(11) 0.060(8) 0.008(8) 0.017(9) -0.053(11) C3 0.165(13) 0.122(12) 0.078(10) 0.003(9) 0.002(9) -0.050(11) C4 0.179(14) 0.140(12) 0.094(11) -0.001(10) -0.021(10) -0.053(12) C5 0.190(15) 0.155(13) 0.119(12) -0.005(11) -0.025(12) -0.052(13) C6 0.199(16) 0.162(15) 0.137(13) -0.004(12) -0.021(13) -0.054(14) C7 0.196(17) 0.162(16) 0.130(14) -0.009(13) -0.022(14) -0.063(15) C8 0.194(19) 0.160(17) 0.127(16) -0.011(15) -0.022(16) -0.073(17) S1 0.056(2) 0.073(3) 0.050(2) 0.011(2) 0.0064(18) -0.002(2) S2 0.081(3) 0.100(4) 0.075(3) 0.009(3) -0.002(3) -0.023(3) S3 0.092(4) 0.159(5) 0.058(3) 0.027(3) -0.008(3) 0.014(4) S4 0.088(4) 0.138(5) 0.044(2) -0.018(3) 0.015(2) -0.067(4) O1 0.054(6) 0.055(6) 0.046(5) 0.005(5) 0.019(5) -0.012(5) O2 0.057(5) 0.067(6) 0.058(5) -0.006(5) 0.013(5) -0.004(5) O3 0.068(6) 0.078(6) 0.054(5) 0.006(5) 0.003(5) 0.013(5) O4 0.064(6) 0.062(6) 0.056(6) -0.010(5) 0.001(5) -0.019(5) Y1 0.0315(8) 0.0310(7) 0.0252(6) 0.0000 0.0008(7) 0.0000 Ag1 0.0748(9) 0.0500(6) 0.0549(7) 0.0098(5) 0.0064(6) 0.0000(6) I3 0.0460(9) 0.0857(13) 0.1004(15) 0.0300(11) 0.0000 0.0000 I1 0.0903(10) 0.0610(7) 0.0815(8) 0.0281(6) 0.0197(8) 0.0120(7) I2 0.1346(15) 0.0698(8) 0.0621(7) 0.0135(7) -0.0488(9) -0.0314(9) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.0865(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . S1 . 1.74(3) yes C1 . H11 . 1.000 no C1 . H12 . 1.000 no C1 . H13 . 1.000 no C2 . S1 . 1.80(3) yes C2 . H21 . 1.000 no C2 . H22 . 1.000 no C2 . H23 . 1.000 no C3 . S2 . 1.69(3) yes C3 . H31 . 1.000 no C3 . H32 . 1.000 no C3 . H33 . 1.000 no C4 . S2 . 1.84(3) yes C4 . H41 . 1.000 no C4 . H42 . 1.000 no C4 . H43 . 1.000 no C5 . S3 . 1.81(4) yes C5 . H51 . 1.000 no C5 . H52 . 1.000 no C5 . H53 . 1.000 no C6 . S3 . 1.796(10) yes C6 . H61 . 1.000 no C6 . H62 . 1.000 no C6 . H63 . 1.000 no C7 . S4 . 1.66(5) yes C7 . H71 . 1.000 no C7 . H72 . 1.000 no C7 . H73 . 1.000 no C8 . S4 . 1.80(4) yes C8 . H81 . 1.000 no C8 . H82 . 1.000 no C8 . H83 . 1.000 no S1 . O1 . 1.481(12) yes S2 . O2 . 1.425(14) yes S3 . O3 . 1.529(15) yes S4 . O4 . 1.478(13) yes O1 . Y1 . 2.380(10) yes O2 . Y1 . 2.308(13) yes O3 . Y1 . 2.379(13) yes O4 . Y1 . 2.304(12) yes Ag1 . I2 3_565 2.9481(18) yes Ag1 . Ag1 3_565 2.835(3) yes Ag1 . I3 . 2.922(2) yes Ag1 . I1 . 2.7555(17) yes Ag1 . I2 . 2.969(2) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 . C1 . H11 . 110.1 no S1 . C1 . H12 . 108.1 no H11 . C1 . H12 . 109.5 no S1 . C1 . H13 . 110.1 no H11 . C1 . H13 . 109.5 no H12 . C1 . H13 . 109.5 no S1 . C2 . H21 . 108.9 no S1 . C2 . H22 . 110.3 no H21 . C2 . H22 . 109.5 no S1 . C2 . H23 . 109.2 no H21 . C2 . H23 . 109.5 no H22 . C2 . H23 . 109.5 no S2 . C3 . H31 . 109.4 no S2 . C3 . H32 . 111.5 no H31 . C3 . H32 . 109.5 no S2 . C3 . H33 . 107.4 no H31 . C3 . H33 . 109.5 no H32 . C3 . H33 . 109.5 no S2 . C4 . H41 . 109.0 no S2 . C4 . H42 . 108.8 no H41 . C4 . H42 . 109.5 no S2 . C4 . H43 . 110.6 no H41 . C4 . H43 . 109.5 no H42 . C4 . H43 . 109.5 no S3 . C5 . H51 . 110.9 no S3 . C5 . H52 . 110.9 no H51 . C5 . H52 . 109.5 no S3 . C5 . H53 . 106.5 no H51 . C5 . H53 . 109.5 no H52 . C5 . H53 . 109.5 no S3 . C6 . H61 . 109.2 no S3 . C6 . H62 . 109.1 no H61 . C6 . H62 . 109.5 no S3 . C6 . H63 . 110.1 no H61 . C6 . H63 . 109.5 no H62 . C6 . H63 . 109.5 no S4 . C7 . H71 . 105.5 no S4 . C7 . H72 . 107.0 no H71 . C7 . H72 . 109.5 no S4 . C7 . H73 . 115.7 no H71 . C7 . H73 . 109.5 no H72 . C7 . H73 . 109.5 no S4 . C8 . H81 . 109.6 no S4 . C8 . H82 . 109.9 no H81 . C8 . H82 . 109.5 no S4 . C8 . H83 . 109.0 no H81 . C8 . H83 . 109.5 no H82 . C8 . H83 . 109.5 no C2 . S1 . C1 . 96.3(13) yes C2 . S1 . O1 . 102.0(10) yes C1 . S1 . O1 . 105.9(11) yes C4 . S2 . C3 . 96.5(17) yes C4 . S2 . O2 . 98.3(14) yes C3 . S2 . O2 . 115.0(14) yes C5 . S3 . C6 . 91.6(9) yes C5 . S3 . O3 . 103.8(19) yes C6 . S3 . O3 . 102.3(18) yes C8 . S4 . C7 . 107(2) yes C8 . S4 . O4 . 100.6(18) yes C7 . S4 . O4 . 104.9(17) yes S1 . O1 . Y1 . 128.4(7) yes S2 . O2 . Y1 . 143.9(8) yes S3 . O3 . Y1 . 129.3(8) yes S4 . O4 . Y1 . 132.9(7) yes O1 5_555 Y1 . O1 . 134.6(6) yes O1 5_555 Y1 . O3 . 71.9(4) yes O1 . Y1 . O3 . 130.4(4) yes O1 5_555 Y1 . O3 5_555 130.4(4) yes O1 . Y1 . O3 5_555 71.9(4) yes O3 . Y1 . O3 5_555 128.2(7) yes O1 5_555 Y1 . O2 . 75.6(4) yes O1 . Y1 . O2 . 74.0(4) yes O3 . Y1 . O2 . 76.6(5) yes O3 5_555 Y1 . O2 . 145.8(4) yes O1 5_555 Y1 . O2 5_555 74.0(4) yes O1 . Y1 . O2 5_555 75.6(4) yes O3 . Y1 . O2 5_555 145.8(4) yes O3 5_555 Y1 . O2 5_555 76.6(5) yes O2 . Y1 . O2 5_555 94.1(7) yes O1 5_555 Y1 . O4 . 74.3(4) yes O1 . Y1 . O4 . 141.9(4) yes O3 . Y1 . O4 . 75.9(5) yes O3 5_555 Y1 . O4 . 70.0(4) yes O2 . Y1 . O4 . 144.2(4) yes O1 5_555 Y1 . O4 5_555 141.9(4) yes O1 . Y1 . O4 5_555 74.3(4) yes O3 . Y1 . O4 5_555 70.0(4) yes O3 5_555 Y1 . O4 5_555 75.9(5) yes O2 . Y1 . O4 5_555 95.9(5) yes O2 5_555 Y1 . O4 . 95.9(5) yes O2 5_555 Y1 . O4 5_555 144.2(4) yes O4 . Y1 . O4 5_555 95.9(7) yes I2 3_565 Ag1 . Ag1 3_565 61.74(5) yes I2 3_565 Ag1 . I3 . 99.36(5) yes Ag1 3_565 Ag1 . I3 . 60.97(3) yes I2 3_565 Ag1 . I1 . 115.71(6) yes Ag1 3_565 Ag1 . I1 . 172.55(5) yes I3 . Ag1 . I1 . 126.29(7) yes I2 3_565 Ag1 . I2 . 98.10(8) yes Ag1 3_565 Ag1 . I2 . 61.00(5) yes I3 . Ag1 . I2 . 98.88(6) yes I1 . Ag1 . I2 . 113.78(7) yes Ag1 . I3 . Ag1 3_565 58.05(6) yes Ag1 . I2 . Ag1 3_565 57.26(5) yes #===END data_complex_3 _database_code_depnum_ccdc_archive 'CCDC 691294' _audit_creation_date 07-10-16 _audit_creation_method CRYSTALS_ver_12.85 _oxford_structure_analysis_title 'scale in P -1' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 11.1940(15) _cell_length_b 11.2747(12) _cell_length_c 19.698(4) _cell_angle_alpha 94.661(4) _cell_angle_beta 103.371(5) _cell_angle_gamma 96.247(3) _cell_volume 2389.7(6) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156 5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4' I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C24 H56 Ag2 I5 O8 S8 Y1 # Dc = 2.32 Fooo = 1468.00 Mu = 56.32 M = 1668.40 # Found Formula = C16 H48 Ag2 I5 O8 S8 Y1 # Dc = 2.17 FOOO = 1468.00 Mu = 56.24 M = 1564.24 _chemical_formula_sum 'C16 H48 Ag2 I5 O8 S8 Y1' _chemical_formula_moiety 'C16 H48 O8 S8 Y, 0.5(Ag4 I8), I' _chemical_compound_source ? _chemical_formula_weight 1564.24 _cell_measurement_reflns_used 10528 _cell_measurement_theta_min 0.730 _cell_measurement_theta_max 27.878 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_min 0.09 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_max 0.19 _exptl_crystal_density_diffrn 2.174 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1468 _exptl_absorpt_coefficient_mu 5.624 # Sheldrick geometric approximatio 0.45 0.61 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.37 _exptl_absorpt_correction_T_max 0.61 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device 'Nonius KappaCCD' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 11787 _reflns_number_total 11786 _diffrn_reflns_av_R_equivalents 0.086 # Number of reflections with Friedels Law is 11787 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 12085 _diffrn_reflns_theta_min 1.069 _diffrn_reflns_theta_max 28.641 _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 27.495 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _reflns_limit_h_min -15 _reflns_limit_h_max 14 _reflns_limit_k_min -14 _reflns_limit_k_max 14 _reflns_limit_l_min 0 _reflns_limit_l_max 26 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.49 _refine_diff_density_max 2.74 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 6103 _refine_ls_number_restraints 0 _refine_ls_number_parameters 361 _oxford_refine_ls_R_factor_ref 0.0490 _refine_ls_wR_factor_ref 0.0587 _refine_ls_goodness_of_fit_ref 1.1090 _refine_ls_shift/su_max 0.000541 # The values computed from all data _oxford_reflns_number_all 11747 _refine_ls_R_factor_all 0.0828 _refine_ls_wR_factor_all 0.0953 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 7047 _refine_ls_R_factor_gt 0.0524 _refine_ls_wR_factor_gt 0.0631 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.32 0.764 0.781 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens I4 I 0.13693(6) 0.22304(6) 0.31599(3) 0.0494 1.0000 Uani . . . . . . . I3 I -0.23110(5) 0.12003(5) 0.11410(3) 0.0440 1.0000 Uani . . . . . . . I1 I 0.12812(5) -0.04146(5) 0.11511(3) 0.0432 1.0000 Uani . . . . . . . I2 I 0.09292(5) 0.34379(5) 0.07784(3) 0.0421 1.0000 Uani . . . . . . . Ag1 Ag -0.04988(7) 0.10614(7) 0.02916(4) 0.0485 1.0000 Uani . . . . . . . Y1 Y 0.38373(7) 0.32286(7) 0.73592(4) 0.0324 1.0000 Uani . . . . . . . Ag2 Ag 0.02910(8) 0.18639(8) 0.17619(4) 0.0570 1.0000 Uani . . . . . . . I5 I 0.75428(10) 0.21249(8) 0.49507(6) 0.0862 1.0000 Uani . . . . . . . S8 S 0.2571(2) 0.3722(2) 0.88184(11) 0.0390 1.0000 Uani . . . . . . . S3 S 0.55901(19) 0.58168(19) 0.83521(12) 0.0408 1.0000 Uani . . . . . . . S2 S 0.6715(2) 0.3339(2) 0.69427(13) 0.0449 1.0000 Uani . . . . . . . S1 S 0.3082(2) 0.2656(2) 0.55037(12) 0.0456 1.0000 Uani . . . . . . . S4 S 0.1296(2) 0.4846(2) 0.67957(13) 0.0429 1.0000 Uani . . . . . . . S7 S 0.60341(19) 0.23793(19) 0.87406(11) 0.0383 1.0000 Uani . . . . . . . S6 S 0.4288(2) 0.0373(2) 0.67398(13) 0.0463 1.0000 Uani . . . . . . . S5 S 0.0826(2) 0.1686(2) 0.65654(16) 0.0550 1.0000 Uani . . . . . . . O8 O 0.2365(5) 0.3398(6) 0.8024(3) 0.0418 1.0000 Uani . . . . . . . O7 O 0.4867(5) 0.2999(6) 0.8526(3) 0.0416 1.0000 Uani . . . . . . . O3 O 0.4317(6) 0.5228(5) 0.7908(3) 0.0445 1.0000 Uani . . . . . . . O2 O 0.5924(5) 0.3859(5) 0.7399(3) 0.0404 1.0000 Uani . . . . . . . O1 O 0.4082(6) 0.2945(5) 0.6196(3) 0.0404 1.0000 Uani . . . . . . . O5 O 0.2198(6) 0.1691(5) 0.6850(3) 0.0456 1.0000 Uani . . . . . . . O6 O 0.4663(6) 0.1406(5) 0.7324(3) 0.0440 1.0000 Uani . . . . . . . O4 O 0.2408(6) 0.4303(5) 0.6651(3) 0.0420 1.0000 Uani . . . . . . . C13 C 0.5559(8) 0.1182(8) 0.9193(5) 0.0459 1.0000 Uani . . . . . . . C6 C 0.5219(11) 0.6631(16) 0.9059(8) 0.0942 1.0000 Uani . . . . . . . C16 C 0.1246(11) 0.4425(11) 0.8897(6) 0.0583 1.0000 Uani . . . . . . . C14 C 0.6990(9) 0.3362(9) 0.9485(5) 0.0494 1.0000 Uani . . . . . . . C15 C 0.2203(10) 0.2339(9) 0.9138(6) 0.0539 1.0000 Uani . . . . . . . C1 C 0.3273(17) 0.3868(13) 0.5025(7) 0.0942 1.0000 Uani . . . . . . . C8 C 0.0418(10) 0.5075(11) 0.5951(6) 0.0625 1.0000 Uani . . . . . . . C3 C 0.8246(10) 0.3633(13) 0.7520(8) 0.0762 1.0000 Uani . . . . . . . C9 C 0.0057(11) 0.1121(12) 0.7190(7) 0.0736 1.0000 Uani . . . . . . . C4 C 0.6871(11) 0.4423(10) 0.6355(6) 0.0609 1.0000 Uani . . . . . . . C7 C 0.1834(13) 0.6358(11) 0.7116(8) 0.0888 1.0000 Uani . . . . . . . C2 C 0.3610(13) 0.1550(12) 0.4996(6) 0.0688 1.0000 Uani . . . . . . . C5 C 0.5998(11) 0.7051(12) 0.7918(9) 0.0878 1.0000 Uani . . . . . . . C11 C 0.3617(15) -0.0821(10) 0.7134(7) 0.0775 1.0000 Uani . . . . . . . C12 C 0.5706(13) -0.0213(12) 0.6710(8) 0.0792 1.0000 Uani . . . . . . . C10 C 0.0378(12) 0.0407(13) 0.5913(7) 0.0810 1.0000 Uani . . . . . . . H11 H 0.3010 0.4590 0.5250 0.1046 1.0000 Uiso R . . . . . . H12 H 0.4165 0.4040 0.5019 0.1046 1.0000 Uiso R . . . . . . H13 H 0.2758 0.3669 0.4533 0.1046 1.0000 Uiso R . . . . . . H21 H 0.3554 0.0772 0.5205 0.0814 1.0000 Uiso R . . . . . . H22 H 0.4490 0.1812 0.4991 0.0814 1.0000 Uiso R . . . . . . H23 H 0.3083 0.1441 0.4505 0.0814 1.0000 Uiso R . . . . . . H81 H 0.0012 0.4285 0.5685 0.0719 1.0000 Uiso R . . . . . . H82 H -0.0231 0.5595 0.6004 0.0719 1.0000 Uiso R . . . . . . H83 H 0.0983 0.5477 0.5688 0.0719 1.0000 Uiso R . . . . . . H71 H 0.2366 0.6411 0.7603 0.0992 1.0000 Uiso R . . . . . . H72 H 0.1121 0.6820 0.7117 0.0992 1.0000 Uiso R . . . . . . H73 H 0.2335 0.6702 0.6801 0.0992 1.0000 Uiso R . . . . . . H161 H 0.1312 0.5239 0.8732 0.0790 1.0000 Uiso R . . . . . . H162 H 0.1195 0.4502 0.9399 0.0790 1.0000 Uiso R . . . . . . H163 H 0.0485 0.3919 0.8602 0.0790 1.0000 Uiso R . . . . . . H151 H 0.2880 0.1833 0.9131 0.0640 1.0000 Uiso R . . . . . . H152 H 0.2116 0.2494 0.9630 0.0640 1.0000 Uiso R . . . . . . H153 H 0.1406 0.1911 0.8834 0.0640 1.0000 Uiso R . . . . . . H131 H 0.5005 0.0540 0.8847 0.0529 1.0000 Uiso R . . . . . . H132 H 0.6303 0.0844 0.9450 0.0529 1.0000 Uiso R . . . . . . H133 H 0.5100 0.1488 0.9535 0.0529 1.0000 Uiso R . . . . . . H141 H 0.7343 0.4104 0.9316 0.0547 1.0000 Uiso R . . . . . . H142 H 0.7679 0.2941 0.9731 0.0547 1.0000 Uiso R . . . . . . H143 H 0.6476 0.3585 0.9817 0.0547 1.0000 Uiso R . . . . . . H31 H 0.8308 0.3072 0.7891 0.0907 1.0000 Uiso R . . . . . . H32 H 0.8395 0.4481 0.7745 0.0907 1.0000 Uiso R . . . . . . H33 H 0.8880 0.3506 0.7247 0.0907 1.0000 Uiso R . . . . . . H41 H 0.6077 0.4376 0.5989 0.0777 1.0000 Uiso R . . . . . . H42 H 0.7069 0.5242 0.6623 0.0777 1.0000 Uiso R . . . . . . H43 H 0.7555 0.4267 0.6125 0.0777 1.0000 Uiso R . . . . . . H51 H 0.6241 0.6736 0.7487 0.1019 1.0000 Uiso R . . . . . . H52 H 0.6714 0.7592 0.8233 0.1019 1.0000 Uiso R . . . . . . H53 H 0.5281 0.7511 0.7782 0.1019 1.0000 Uiso R . . . . . . H61 H 0.4950 0.6059 0.9374 0.1118 1.0000 Uiso R . . . . . . H62 H 0.5965 0.7188 0.9329 0.1118 1.0000 Uiso R . . . . . . H63 H 0.4532 0.7107 0.8878 0.1118 1.0000 Uiso R . . . . . . H101 H 0.0731 0.0565 0.5503 0.0916 1.0000 Uiso R . . . . . . H102 H 0.0699 -0.0311 0.6121 0.0916 1.0000 Uiso R . . . . . . H103 H -0.0546 0.0252 0.5755 0.0916 1.0000 Uiso R . . . . . . H91 H 0.0207 0.1736 0.7607 0.0826 1.0000 Uiso R . . . . . . H92 H 0.0393 0.0373 0.7341 0.0826 1.0000 Uiso R . . . . . . H93 H -0.0853 0.0936 0.6976 0.0826 1.0000 Uiso R . . . . . . H111 H 0.2783 -0.0653 0.7187 0.0955 1.0000 Uiso R . . . . . . H112 H 0.4163 -0.0884 0.7606 0.0955 1.0000 Uiso R . . . . . . H113 H 0.3528 -0.1594 0.6828 0.0955 1.0000 Uiso R . . . . . . H121 H 0.6227 0.0358 0.6499 0.0968 1.0000 Uiso R . . . . . . H122 H 0.6161 -0.0303 0.7199 0.0968 1.0000 Uiso R . . . . . . H123 H 0.5526 -0.1012 0.6421 0.0968 1.0000 Uiso 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 I4 0.0545(4) 0.0458(3) 0.0427(3) 0.0043(3) 0.0030(3) 0.0024(3) I3 0.0361(3) 0.0504(3) 0.0474(3) 0.0074(3) 0.0140(3) 0.0042(2) I1 0.0427(3) 0.0466(3) 0.0417(3) 0.0051(2) 0.0089(2) 0.0143(2) I2 0.0418(3) 0.0379(3) 0.0488(3) 0.0077(2) 0.0154(3) 0.0026(2) Ag1 0.0491(4) 0.0522(4) 0.0432(4) -0.0003(3) 0.0115(3) 0.0060(3) Y1 0.0308(4) 0.0311(4) 0.0364(4) 0.0058(3) 0.0093(3) 0.0050(3) Ag2 0.0528(5) 0.0730(5) 0.0404(4) 0.0089(4) 0.0061(3) -0.0040(4) I5 0.1041(7) 0.0626(5) 0.0933(7) -0.0126(4) 0.0388(6) 0.0008(4) S8 0.0335(10) 0.0468(12) 0.0376(11) 0.0039(9) 0.0098(9) 0.0075(9) S3 0.0342(11) 0.0357(11) 0.0500(13) 0.0022(9) 0.0060(10) 0.0049(8) S2 0.0422(12) 0.0422(12) 0.0543(14) 0.0027(10) 0.0219(11) 0.0034(9) S1 0.0469(13) 0.0481(13) 0.0399(12) 0.0058(10) 0.0073(10) 0.0036(10) S4 0.0356(11) 0.0439(12) 0.0517(13) 0.0120(10) 0.0112(10) 0.0102(9) S7 0.0340(10) 0.0433(11) 0.0395(11) 0.0089(9) 0.0093(9) 0.0097(8) S6 0.0591(14) 0.0348(11) 0.0480(13) 0.0047(9) 0.0191(11) 0.0065(10) S5 0.0419(13) 0.0485(13) 0.0693(17) 0.0038(12) 0.0074(12) -0.0025(10) O8 0.038(3) 0.052(4) 0.037(3) 0.010(3) 0.009(3) 0.011(3) O7 0.034(3) 0.053(4) 0.042(3) 0.010(3) 0.011(3) 0.016(3) O3 0.037(3) 0.042(3) 0.049(4) -0.004(3) 0.001(3) 0.007(3) O2 0.031(3) 0.043(3) 0.047(3) -0.001(3) 0.013(3) 0.005(2) O1 0.040(3) 0.049(3) 0.032(3) 0.006(3) 0.008(3) 0.005(3) O5 0.041(3) 0.042(3) 0.051(4) -0.002(3) 0.013(3) -0.002(3) O6 0.050(4) 0.042(3) 0.041(3) 0.004(3) 0.009(3) 0.012(3) O4 0.047(4) 0.041(3) 0.039(3) 0.007(3) 0.010(3) 0.007(3) C13 0.037(5) 0.045(5) 0.056(6) 0.022(4) 0.004(4) 0.011(4) C6 0.042(6) 0.147(14) 0.079(9) -0.052(9) 0.007(6) 0.014(7) C16 0.068(7) 0.070(7) 0.050(6) 0.017(5) 0.027(5) 0.035(6) C14 0.039(5) 0.051(5) 0.054(6) 0.013(4) 0.001(4) 0.004(4) C15 0.053(6) 0.053(6) 0.060(6) 0.015(5) 0.023(5) 0.001(4) C1 0.137(14) 0.075(9) 0.052(7) 0.019(6) -0.006(8) -0.011(9) C8 0.048(6) 0.076(7) 0.056(6) 0.011(5) -0.007(5) 0.016(5) C3 0.038(6) 0.095(9) 0.103(10) 0.019(8) 0.029(6) 0.012(6) C9 0.051(6) 0.083(8) 0.077(8) -0.015(6) 0.018(6) -0.024(6) C4 0.069(7) 0.064(7) 0.058(6) 0.009(5) 0.034(6) 0.003(5) C7 0.085(9) 0.053(7) 0.109(11) -0.027(7) -0.015(8) 0.033(6) C2 0.085(9) 0.072(7) 0.048(6) -0.003(5) 0.011(6) 0.020(6) C5 0.045(6) 0.073(8) 0.127(12) 0.056(8) -0.022(7) -0.013(5) C11 0.120(11) 0.038(6) 0.086(9) 0.012(6) 0.052(8) 0.003(6) C12 0.076(8) 0.063(7) 0.100(10) -0.012(7) 0.027(8) 0.023(6) C10 0.069(8) 0.097(10) 0.060(7) -0.025(7) 0.012(6) -0.033(7) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.2443(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I4 . Ag2 . 2.7166(11) yes I3 . Ag1 . 2.9213(10) yes I3 . Ag2 . 2.8755(11) yes I1 . Ag1 2_555 2.7835(10) yes I1 . Ag1 . 3.0373(10) yes I1 . Ag2 . 3.1638(11) yes I2 . Ag1 . 2.9317(10) yes I2 . Ag2 . 2.8871(10) yes Ag1 . Ag1 2_555 3.0040(15) yes Ag1 . Ag2 . 2.8641(12) yes Y1 . O8 . 2.344(6) yes Y1 . O7 . 2.369(6) yes Y1 . O3 . 2.368(6) yes Y1 . O2 . 2.348(6) yes Y1 . O1 . 2.370(6) yes Y1 . O5 . 2.356(6) yes Y1 . O6 . 2.345(6) yes Y1 . O4 . 2.375(6) yes S8 . O8 . 1.535(6) yes S8 . C16 . 1.787(10) yes S8 . C15 . 1.771(10) yes S3 . O3 . 1.536(6) yes S3 . C6 . 1.760(12) yes S3 . C5 . 1.764(11) yes S2 . O2 . 1.527(6) yes S2 . C3 . 1.803(13) yes S2 . C4 . 1.772(11) yes S1 . O1 . 1.536(6) yes S1 . C1 . 1.744(13) yes S1 . C2 . 1.772(11) yes S4 . O4 . 1.519(6) yes S4 . C8 . 1.781(11) yes S4 . C7 . 1.758(12) yes S7 . O7 . 1.537(6) yes S7 . C13 . 1.776(9) yes S7 . C14 . 1.809(10) yes S6 . O6 . 1.519(7) yes S6 . C11 . 1.788(11) yes S6 . C12 . 1.796(12) yes S5 . O5 . 1.508(7) yes S5 . C9 . 1.777(13) yes S5 . C10 . 1.796(12) yes C13 . H131 . 1.000 no C13 . H132 . 1.000 no C13 . H133 . 1.000 no C6 . H61 . 1.000 no C6 . H62 . 1.000 no C6 . H63 . 1.000 no C16 . H161 . 1.000 no C16 . H162 . 1.000 no C16 . H163 . 1.000 no C14 . H141 . 1.000 no C14 . H142 . 1.000 no C14 . H143 . 1.000 no C15 . H151 . 1.000 no C15 . H152 . 1.000 no C15 . H153 . 1.000 no C1 . H11 . 1.000 no C1 . H12 . 1.000 no C1 . H13 . 1.000 no C8 . H81 . 1.000 no C8 . H82 . 1.000 no C8 . H83 . 1.000 no C3 . H31 . 1.000 no C3 . H32 . 1.000 no C3 . H33 . 1.000 no C9 . H91 . 1.000 no C9 . H92 . 1.000 no C9 . H93 . 1.000 no C4 . H41 . 1.000 no C4 . H42 . 1.000 no C4 . H43 . 1.000 no C7 . H71 . 1.000 no C7 . H72 . 1.000 no C7 . H73 . 1.000 no C2 . H21 . 1.000 no C2 . H22 . 1.000 no C2 . H23 . 1.000 no C5 . H51 . 1.000 no C5 . H52 . 1.000 no C5 . H53 . 1.000 no C11 . H111 . 1.000 no C11 . H112 . 1.000 no C11 . H113 . 1.000 no C12 . H121 . 1.000 no C12 . H122 . 1.000 no C12 . H123 . 1.000 no C10 . H101 . 1.000 no C10 . H102 . 1.000 no C10 . H103 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Ag1 . I3 . Ag2 . 59.21(3) yes Ag1 2_555 I1 . Ag1 . 61.96(3) yes Ag1 2_555 I1 . Ag2 . 116.91(3) yes Ag1 . I1 . Ag2 . 54.97(2) yes Ag1 . I2 . Ag2 . 58.97(2) yes I1 . Ag1 . I2 . 98.06(3) yes I1 . Ag1 . I3 . 100.68(3) yes I2 . Ag1 . I3 . 98.05(3) yes I1 . Ag1 . Ag1 2_555 54.87(3) yes I2 . Ag1 . Ag1 2_555 124.79(4) yes I3 . Ag1 . Ag1 2_555 130.86(4) yes I1 . Ag1 . I1 2_555 118.04(3) yes I2 . Ag1 . I1 2_555 117.57(3) yes I3 . Ag1 . I1 2_555 120.25(3) yes Ag1 2_555 Ag1 . I1 2_555 63.17(3) yes I1 . Ag1 . Ag2 . 64.76(3) yes I2 . Ag1 . Ag2 . 59.74(3) yes I3 . Ag1 . Ag2 . 59.60(3) yes Ag1 2_555 Ag1 . Ag2 . 119.60(4) yes I1 2_555 Ag1 . Ag2 . 176.78(4) yes O8 . Y1 . O7 . 74.2(2) yes O8 . Y1 . O3 . 76.0(2) yes O7 . Y1 . O3 . 76.8(2) yes O8 . Y1 . O2 . 141.2(2) yes O7 . Y1 . O2 . 76.8(2) yes O3 . Y1 . O2 . 72.7(2) yes O8 . Y1 . O1 . 143.4(2) yes O7 . Y1 . O1 . 140.6(2) yes O3 . Y1 . O1 . 115.7(2) yes O2 . Y1 . O1 . 72.6(2) yes O8 . Y1 . O5 . 74.4(2) yes O7 . Y1 . O5 . 113.9(2) yes O3 . Y1 . O5 . 143.8(2) yes O2 . Y1 . O5 . 142.2(2) yes O1 . Y1 . O5 . 78.9(2) yes O8 . Y1 . O6 . 116.8(2) yes O7 . Y1 . O6 . 72.9(2) yes O3 . Y1 . O6 . 141.5(2) yes O2 . Y1 . O6 . 77.6(2) yes O1 . Y1 . O6 . 76.8(2) yes O8 . Y1 . O4 . 78.2(2) yes O7 . Y1 . O4 . 144.8(2) yes O3 . Y1 . O4 . 75.5(2) yes O2 . Y1 . O4 . 114.5(2) yes O1 . Y1 . O4 . 72.3(2) yes O5 . Y1 . O6 . 72.0(2) yes O5 . Y1 . O4 . 78.5(2) yes O6 . Y1 . O4 . 140.6(2) yes I1 . Ag2 . I2 . 96.20(3) yes I1 . Ag2 . I3 . 98.75(3) yes I2 . Ag2 . I3 . 100.15(3) yes I1 . Ag2 . I4 . 106.94(4) yes I2 . Ag2 . I4 . 122.81(4) yes I3 . Ag2 . I4 . 125.71(4) yes I1 . Ag2 . Ag1 . 60.27(3) yes I2 . Ag2 . Ag1 . 61.29(3) yes I3 . Ag2 . Ag1 . 61.19(3) yes I4 . Ag2 . Ag1 . 167.16(4) yes O8 . S8 . C16 . 103.8(4) yes O8 . S8 . C15 . 104.3(4) yes C16 . S8 . C15 . 99.7(5) yes O3 . S3 . C6 . 103.0(5) yes O3 . S3 . C5 . 105.3(5) yes C6 . S3 . C5 . 97.5(9) yes O2 . S2 . C3 . 102.2(5) yes O2 . S2 . C4 . 104.5(4) yes C3 . S2 . C4 . 99.3(6) yes O1 . S1 . C1 . 105.7(5) yes O1 . S1 . C2 . 105.8(5) yes C1 . S1 . C2 . 99.3(7) yes O4 . S4 . C8 . 104.3(5) yes O4 . S4 . C7 . 106.0(6) yes C8 . S4 . C7 . 98.1(6) yes O7 . S7 . C13 . 103.9(4) yes O7 . S7 . C14 . 103.9(4) yes C13 . S7 . C14 . 98.9(5) yes O6 . S6 . C11 . 104.0(5) yes O6 . S6 . C12 . 104.7(5) yes C11 . S6 . C12 . 97.7(7) yes O5 . S5 . C9 . 107.9(5) yes O5 . S5 . C10 . 104.3(6) yes C9 . S5 . C10 . 97.8(6) yes Y1 . O8 . S8 . 129.0(3) yes Y1 . O7 . S7 . 125.5(3) yes Y1 . O3 . S3 . 125.9(3) yes Y1 . O2 . S2 . 127.6(3) yes Y1 . O1 . S1 . 129.0(3) yes Y1 . O5 . S5 . 133.1(4) yes Y1 . O6 . S6 . 127.1(4) yes Y1 . O4 . S4 . 130.6(3) yes S7 . C13 . H131 . 109.4 no S7 . C13 . H132 . 109.6 no H131 . C13 . H132 . 109.5 no S7 . C13 . H133 . 109.4 no H131 . C13 . H133 . 109.5 no H132 . C13 . H133 . 109.5 no S3 . C6 . H61 . 109.2 no S3 . C6 . H62 . 109.4 no H61 . C6 . H62 . 109.5 no S3 . C6 . H63 . 109.8 no H61 . C6 . H63 . 109.5 no H62 . C6 . H63 . 109.5 no S8 . C16 . H161 . 109.7 no S8 . C16 . H162 . 109.7 no H161 . C16 . H162 . 109.5 no S8 . C16 . H163 . 108.9 no H161 . C16 . H163 . 109.5 no H162 . C16 . H163 . 109.5 no S7 . C14 . H141 . 109.3 no S7 . C14 . H142 . 109.6 no H141 . C14 . H142 . 109.5 no S7 . C14 . H143 . 109.6 no H141 . C14 . H143 . 109.5 no H142 . C14 . H143 . 109.5 no S8 . C15 . H151 . 109.4 no S8 . C15 . H152 . 109.5 no H151 . C15 . H152 . 109.5 no S8 . C15 . H153 . 109.6 no H151 . C15 . H153 . 109.5 no H152 . C15 . H153 . 109.5 no S1 . C1 . H11 . 109.5 no S1 . C1 . H12 . 109.2 no H11 . C1 . H12 . 109.5 no S1 . C1 . H13 . 109.7 no H11 . C1 . H13 . 109.5 no H12 . C1 . H13 . 109.5 no S4 . C8 . H81 . 109.8 no S4 . C8 . H82 . 109.5 no H81 . C8 . H82 . 109.5 no S4 . C8 . H83 . 109.1 no H81 . C8 . H83 . 109.5 no H82 . C8 . H83 . 109.5 no S2 . C3 . H31 . 109.0 no S2 . C3 . H32 . 109.6 no H31 . C3 . H32 . 109.5 no S2 . C3 . H33 . 109.8 no H31 . C3 . H33 . 109.5 no H32 . C3 . H33 . 109.5 no S5 . C9 . H91 . 109.4 no S5 . C9 . H92 . 109.1 no H91 . C9 . H92 . 109.5 no S5 . C9 . H93 . 110.0 no H91 . C9 . H93 . 109.5 no H92 . C9 . H93 . 109.5 no S2 . C4 . H41 . 109.5 no S2 . C4 . H42 . 109.2 no H41 . C4 . H42 . 109.5 no S2 . C4 . H43 . 109.7 no H41 . C4 . H43 . 109.5 no H42 . C4 . H43 . 109.5 no S4 . C7 . H71 . 109.8 no S4 . C7 . H72 . 110.4 no H71 . C7 . H72 . 109.5 no S4 . C7 . H73 . 108.3 no H71 . C7 . H73 . 109.5 no H72 . C7 . H73 . 109.5 no S1 . C2 . H21 . 109.6 no S1 . C2 . H22 . 109.5 no H21 . C2 . H22 . 109.5 no S1 . C2 . H23 . 109.4 no H21 . C2 . H23 . 109.5 no H22 . C2 . H23 . 109.5 no S3 . C5 . H51 . 108.1 no S3 . C5 . H52 . 109.8 no H51 . C5 . H52 . 109.5 no S3 . C5 . H53 . 110.5 no H51 . C5 . H53 . 109.5 no H52 . C5 . H53 . 109.5 no S6 . C11 . H111 . 109.3 no S6 . C11 . H112 . 109.6 no H111 . C11 . H112 . 109.5 no S6 . C11 . H113 . 109.5 no H111 . C11 . H113 . 109.5 no H112 . C11 . H113 . 109.5 no S6 . C12 . H121 . 109.4 no S6 . C12 . H122 . 108.7 no H121 . C12 . H122 . 109.5 no S6 . C12 . H123 . 110.3 no H121 . C12 . H123 . 109.5 no H122 . C12 . H123 . 109.5 no S5 . C10 . H101 . 109.6 no S5 . C10 . H102 . 109.3 no H101 . C10 . H102 . 109.5 no S5 . C10 . H103 . 109.5 no H101 . C10 . H103 . 109.5 no H102 . C10 . H103 . 109.5 no #===END data_complex_4 _database_code_depnum_ccdc_archive 'CCDC 691295' _audit_creation_date 07-12-20 _audit_creation_method CRYSTALS_ver_12.85 _oxford_structure_analysis_title 'scale in C 2/c' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 20.4477(5) _cell_length_b 18.3889(5) _cell_length_c 16.8329(3) _cell_angle_alpha 90 _cell_angle_beta 114.6680(12) _cell_angle_gamma 90 _cell_volume 5751.7(2) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1 ' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156 5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4' I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C24 H72 Ag4.50 I9 N2 O12 S12 Y1.50 # Dc = 3.15 Fooo = 4472.00 Mu = 83.16 M = 1363.27 # Found Formula = C24 H56.00 Ag6 I9 N8 O8 Y1 # Dc = 2.84 FOOO = 4472.00 Mu = 78.69 M = 1231.51 _chemical_formula_sum 'C24 H56 Ag6 I9 N8 O8 Y' _chemical_formula_moiety 'C24 H56 N8 O8 Y, Ag6 I9' _chemical_compound_source ? _chemical_formula_weight 2463.01 _cell_measurement_reflns_used 6765 _cell_measurement_theta_min 0.730 _cell_measurement_theta_max 27.878 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_min 0.24 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_max 0.46 _exptl_crystal_density_diffrn 2.844 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 4471.999 _exptl_absorpt_coefficient_mu 7.869 # Sheldrick geometric approximatio 0.03 0.15 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.02 _exptl_absorpt_correction_T_max 0.15 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device 'Nonius KappaCCD' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 12342 _reflns_number_total 6836 _diffrn_reflns_av_R_equivalents 0.030 # Number of reflections with Friedels Law is 6836 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 6862 _diffrn_reflns_theta_min 1.727 _diffrn_reflns_theta_max 27.879 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.879 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _reflns_limit_h_min -26 _reflns_limit_h_max 24 _reflns_limit_k_min 0 _reflns_limit_k_max 24 _reflns_limit_l_min 0 _reflns_limit_l_max 22 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -2.37 _refine_diff_density_max 1.25 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 5151 _refine_ls_number_restraints 18 _refine_ls_number_parameters 282 _oxford_refine_ls_R_factor_ref 0.0397 _refine_ls_wR_factor_ref 0.0456 _refine_ls_goodness_of_fit_ref 1.0014 _refine_ls_shift/su_max 0.001013 # The values computed from all data _oxford_reflns_number_all 6815 _refine_ls_R_factor_all 0.0559 _refine_ls_wR_factor_all 0.0536 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 5497 _refine_ls_R_factor_gt 0.0430 _refine_ls_wR_factor_gt 0.0471 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.881 0.545 0.570 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens C1 C 0.6486(4) 0.8467(4) 0.7410(4) 0.0292 1.0000 Uani . . . . . . . C2 C 0.6929(5) 0.9659(4) 0.7996(7) 0.0457 1.0000 Uani . . . . . . . C3 C 0.7409(4) 0.9007(5) 0.7056(6) 0.0411 1.0000 Uani . . . . . . . C4 C 0.4509(4) 0.9120(4) 0.5926(5) 0.0295 1.0000 Uani . . . . . . . C5 C 0.3939(5) 0.9840(7) 0.4625(9) 0.0759 1.0000 Uani . . . . . . . C6 C 0.4503(6) 0.8667(8) 0.4593(6) 0.0694 1.0000 Uani . . . . . . . C7 C 0.3503(4) 0.7019(4) 0.6076(5) 0.0340 1.0000 Uani . . . . . . . C8 C 0.2360(4) 0.6435(4) 0.5212(5) 0.0355 1.0000 Uani . . . . . . . C9 C 0.3250(4) 0.6684(5) 0.4599(5) 0.0374 1.0000 Uani . . . . . . . C10 C 0.5734(12) 0.6364(11) 0.7129(12) 0.0277 0.3309 Uani . U . 1 1 . . C11 C 0.5286(19) 0.6240(15) 0.5546(17) 0.0549 0.3309 Uani . U . 1 1 . . C12 C 0.577(3) 0.5182(19) 0.655(3) 0.1050 0.3309 Uani . U . 1 1 . . C13 C 0.5509(7) 0.6608(6) 0.6357(7) 0.0375 0.6691 Uani . U . 1 2 . . C14 C 0.5761(11) 0.5574(8) 0.7280(10) 0.0673 0.6691 Uani . U . 1 2 . . C15 C 0.5530(16) 0.5440(10) 0.5754(15) 0.1050 0.6691 Uani . U . 1 2 . . N1 N 0.6916(3) 0.9016(3) 0.7479(4) 0.0276 1.0000 Uani . . . . . . . N2 N 0.4330(3) 0.9221(4) 0.5091(4) 0.0345 1.0000 Uani . . . . . . . N3 N 0.3053(3) 0.6738(3) 0.5319(4) 0.0282 1.0000 Uani . . . . . . . N4 N 0.5579(3) 0.5919(3) 0.6451(4) 0.0329 1.0000 Uani . . . . . . . O1 O 0.6092(3) 0.8438(3) 0.7813(3) 0.0303 1.0000 Uani . . . . . . . O2 O 0.4846(3) 0.8592(3) 0.6340(3) 0.0386 1.0000 Uani . . . . . . . O3 O 0.4117(3) 0.7243(3) 0.6222(3) 0.0360 1.0000 Uani . . . . . . . O4 O 0.5586(3) 0.7034(3) 0.6983(4) 0.0380 1.0000 Uani . . . . . . . I1 I 0.74174(2) 0.83558(3) 0.27325(3) 0.0317 1.0000 Uani . . . . . . . I2 I 0.5000 0.91571(3) 0.2500 0.0254 1.0000 Uani S T . . . . . I3 I 0.64137(2) 0.79285(2) 0.47451(3) 0.0292 1.0000 Uani . . . . . . . I4 I 0.43635(2) 0.68145(3) 0.32258(3) 0.0289 1.0000 Uani . . . . . . . I5 I 0.66286(3) 0.54410(3) 0.44267(3) 0.0381 1.0000 Uani . . . . . . . Ag1 Ag 0.60853(3) 0.81094(3) 0.28503(4) 0.0334 1.0000 Uani . . . . . . . Ag2 Ag 0.58545(3) 0.66725(3) 0.35737(4) 0.0353 1.0000 Uani . . . . . . . Ag3 Ag 0.73115(4) 0.66422(4) 0.54856(4) 0.0450 1.0000 Uani . . . . . . . Y8 Y 0.5000 0.78390(5) 0.7500 0.0216 1.0000 Uani S T . . . . . H11 H 0.6477 0.8081 0.7048 0.0335 1.0000 Uiso R . . . . . . H21 H 0.7166 1.0049 0.7840 0.0682 1.0000 Uiso R . . . . . . H22 H 0.7183 0.9553 0.8606 0.0682 1.0000 Uiso R . . . . . . H23 H 0.6447 0.9804 0.7875 0.0682 1.0000 Uiso R . . . . . . H31 H 0.7300 0.9404 0.6649 0.0641 1.0000 Uiso R . . . . . . H32 H 0.7896 0.9055 0.7495 0.0639 1.0000 Uiso R . . . . . . H33 H 0.7358 0.8553 0.6750 0.0641 1.0000 Uiso R . . . . . . H41 H 0.4374 0.9475 0.6223 0.0360 1.0000 Uiso R . . . . . . H51 H 0.4131 0.9997 0.4221 0.1109 1.0000 Uiso R . . . . . . H52 H 0.3989 1.0226 0.5030 0.1110 1.0000 Uiso R . . . . . . H53 H 0.3439 0.9725 0.4310 0.1110 1.0000 Uiso R . . . . . . H61 H 0.4758 0.8889 0.4291 0.1040 1.0000 Uiso R . . . . . . H62 H 0.4799 0.8295 0.4981 0.1040 1.0000 Uiso R . . . . . . H63 H 0.4066 0.8453 0.4174 0.1040 1.0000 Uiso R . . . . . . H71 H 0.3351 0.7049 0.6526 0.0411 1.0000 Uiso R . . . . . . H81 H 0.1978 0.6646 0.4705 0.0491 1.0000 Uiso R . . . . . . H82 H 0.2279 0.6546 0.5723 0.0490 1.0000 Uiso R . . . . . . H83 H 0.2367 0.5916 0.5143 0.0491 1.0000 Uiso R . . . . . . H91 H 0.2871 0.6880 0.4083 0.0541 1.0000 Uiso R . . . . . . H92 H 0.3683 0.6957 0.4731 0.0539 1.0000 Uiso R . . . . . . H93 H 0.3328 0.6183 0.4502 0.0542 1.0000 Uiso R . . . . . . H101 H 0.5945 0.6184 0.7699 0.0361 0.3309 Uiso R . . 1 1 . . H111 H 0.4946 0.5907 0.5146 0.0850 0.3309 Uiso R . . 1 1 . . H112 H 0.5673 0.6323 0.5373 0.0850 0.3309 Uiso R . . 1 1 . . H113 H 0.5050 0.6692 0.5543 0.0850 0.3309 Uiso R . . 1 1 . . H131 H 0.5395 0.6805 0.5807 0.0430 0.6691 Uiso R . . 1 2 . . H141 H 0.5657 0.5064 0.7191 0.0950 0.6691 Uiso R . . 1 2 . . H142 H 0.6263 0.5641 0.7643 0.0951 0.6691 Uiso R . . 1 2 . . H143 H 0.5481 0.5787 0.7557 0.0950 0.6691 Uiso R . . 1 2 . . H151 H 0.5267 0.5011 0.5770 0.1800 0.6691 Uiso R . . 1 2 . . H152 H 0.6007 0.5306 0.5830 0.1800 0.6691 Uiso R . . 1 2 . . H153 H 0.5287 0.5682 0.5203 0.1800 0.6691 Uiso R . . 1 2 . . H121 H 0.5822 0.5017 0.7110 0.1770 0.3309 Uiso R . . 1 1 . . H122 H 0.6218 0.5115 0.6496 0.1770 0.3309 Uiso R . . 1 1 . . H123 H 0.5400 0.4909 0.6099 0.1770 0.3309 Uiso R . . 1 1 . . 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 C1 0.024(3) 0.033(3) 0.027(3) 0.001(3) 0.007(3) -0.001(3) C2 0.039(4) 0.032(4) 0.069(6) -0.004(4) 0.025(4) -0.001(3) C3 0.031(4) 0.055(5) 0.046(4) 0.012(4) 0.024(3) 0.002(3) C4 0.026(3) 0.030(3) 0.033(3) -0.005(3) 0.014(3) 0.001(3) C5 0.039(5) 0.076(7) 0.099(9) 0.061(7) 0.014(5) 0.008(5) C6 0.050(5) 0.131(11) 0.035(5) -0.017(5) 0.025(4) 0.004(6) C7 0.028(3) 0.038(4) 0.041(4) -0.012(3) 0.020(3) -0.003(3) C8 0.022(3) 0.032(4) 0.048(4) -0.003(3) 0.010(3) -0.006(3) C9 0.028(4) 0.046(4) 0.034(4) -0.007(3) 0.009(3) -0.014(3) C10 0.049(8) 0.024(7) 0.019(6) -0.004(6) 0.022(6) 0.001(6) C11 0.098(14) 0.036(9) 0.038(9) -0.010(8) 0.035(9) 0.009(9) C12 0.21(3) 0.047(11) 0.104(16) -0.048(12) 0.106(19) -0.033(14) C13 0.054(6) 0.033(5) 0.021(4) -0.007(4) 0.011(4) -0.007(5) C14 0.106(12) 0.037(7) 0.050(7) -0.002(6) 0.023(8) -0.005(7) C15 0.21(3) 0.049(9) 0.107(15) -0.046(10) 0.112(18) -0.040(12) N1 0.020(2) 0.033(3) 0.031(3) 0.010(2) 0.012(2) 0.003(2) N2 0.028(3) 0.047(4) 0.024(3) 0.008(2) 0.007(2) -0.001(3) N3 0.015(2) 0.033(3) 0.034(3) -0.007(2) 0.008(2) -0.005(2) N4 0.039(3) 0.033(3) 0.034(3) -0.004(2) 0.022(3) -0.003(3) O1 0.027(2) 0.033(3) 0.032(2) -0.001(2) 0.013(2) -0.0112(19) O2 0.033(3) 0.055(3) 0.029(2) 0.015(2) 0.014(2) 0.002(2) O3 0.023(2) 0.045(3) 0.040(3) -0.017(2) 0.013(2) -0.007(2) O4 0.026(2) 0.038(3) 0.053(3) -0.010(2) 0.019(2) 0.004(2) I1 0.0269(2) 0.0352(2) 0.0367(2) 0.00199(18) 0.01695(18) 0.00318(17) I2 0.0239(3) 0.0247(3) 0.0277(3) 0.0000 0.0108(2) 0.0000 I3 0.0268(2) 0.0341(2) 0.0251(2) 0.00008(16) 0.00937(17) 0.00216(16) I4 0.0265(2) 0.0349(2) 0.0282(2) 0.00412(16) 0.01430(17) -0.00256(17) I5 0.0373(3) 0.0309(2) 0.0457(3) 0.00965(19) 0.0169(2) 0.00613(19) Ag1 0.0341(3) 0.0338(3) 0.0372(3) 0.0013(2) 0.0197(2) 0.0034(2) Ag2 0.0343(3) 0.0357(3) 0.0362(3) 0.0067(2) 0.0151(2) 0.0057(2) Ag3 0.0452(3) 0.0467(4) 0.0448(3) 0.0050(3) 0.0204(3) 0.0017(3) Y8 0.0176(4) 0.0244(4) 0.0237(4) 0.0000 0.0096(3) 0.0000 _refine_ls_extinction_coef 43(4) _refine_ls_extinction_method 'Larson (1970), Equation 22' _oxford_refine_ls_scale 0.04857(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . N1 . 1.312(9) yes C1 . O1 . 1.251(8) yes C1 . H11 . 0.932 no C2 . N1 . 1.462(10) yes C2 . H21 . 0.960 no C2 . H22 . 0.958 no C2 . H23 . 0.958 no C3 . N1 . 1.457(9) yes C3 . H31 . 0.961 no C3 . H32 . 0.965 no C3 . H33 . 0.963 no C4 . N2 . 1.311(9) yes C4 . O2 . 1.224(9) yes C4 . H41 . 0.931 no C5 . N2 . 1.423(11) yes C5 . H51 . 0.961 no C5 . H52 . 0.960 no C5 . H53 . 0.959 no C6 . N2 . 1.452(13) yes C6 . H61 . 0.959 no C6 . H62 . 0.965 no C6 . H63 . 0.962 no C7 . N3 . 1.326(9) yes C7 . O3 . 1.246(9) yes C7 . H71 . 0.931 no C8 . N3 . 1.461(8) yes C8 . H81 . 0.965 no C8 . H82 . 0.964 no C8 . H83 . 0.962 no C9 . N3 . 1.433(10) yes C9 . H91 . 0.961 no C9 . H92 . 0.959 no C9 . H93 . 0.959 no C10 . N4 . 1.332(19) yes C10 . O4 . 1.27(2) yes C10 . H101 . 0.932 no C11 . N4 . 1.51(3) yes C11 . H111 . 0.960 no C11 . H112 . 0.962 no C11 . H113 . 0.961 no C12 . N4 . 1.40(4) yes C12 . H121 . 0.959 no C12 . H122 . 0.959 no C12 . H123 . 0.959 no C13 . N4 . 1.277(13) yes C13 . O4 . 1.270(12) yes C13 . H131 . 0.930 no C14 . N4 . 1.433(16) yes C14 . H141 . 0.960 no C14 . H142 . 0.958 no C14 . H143 . 0.960 no C15 . N4 . 1.436(16) yes C15 . H151 . 0.961 no C15 . H152 . 0.961 no C15 . H153 . 0.961 no O1 . Y8 . 2.344(4) yes O2 . Y8 . 2.305(5) yes O3 . Y8 . 2.418(5) yes O4 . Y8 . 2.292(5) yes O4 . Y8 . 2.292(5) yes I1 . Ag3 4_666 2.8136(8) yes I1 . Ag1 . 2.8487(7) yes I2 . Ag1 5_655 2.8093(7) yes I2 . Ag1 . 2.8093(7) yes I3 . Ag3 4_666 2.9007(8) yes I3 . Ag1 . 2.9911(7) yes I3 . Ag2 . 2.9407(7) yes I3 . Ag3 . 2.9340(8) yes I4 . Ag1 5_655 2.8993(7) yes I4 . Ag2 5_655 2.8836(7) yes I4 . Ag2 . 2.8664(7) yes I5 . Ag2 . 2.7924(7) yes I5 . Ag3 . 2.8157(9) yes Ag1 . Ag3 4_666 3.3371(9) yes Ag1 . Ag2 . 3.0277(8) yes Ag2 . Ag3 . 3.3515(9) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . C1 . O1 . 123.0(7) yes N1 . C1 . H11 . 118.3 no O1 . C1 . H11 . 118.7 no N1 . C2 . H21 . 109.1 no N1 . C2 . H22 . 110.0 no H21 . C2 . H22 . 109.6 no N1 . C2 . H23 . 109.7 no H21 . C2 . H23 . 108.9 no H22 . C2 . H23 . 109.5 no N1 . C3 . H31 . 109.7 no N1 . C3 . H32 . 109.2 no H31 . C3 . H32 . 109.5 no N1 . C3 . H33 . 109.2 no H31 . C3 . H33 . 109.6 no H32 . C3 . H33 . 109.7 no N2 . C4 . O2 . 124.2(7) yes N2 . C4 . H41 . 117.6 no O2 . C4 . H41 . 118.2 no N2 . C5 . H51 . 109.2 no N2 . C5 . H52 . 109.4 no H51 . C5 . H52 . 109.0 no N2 . C5 . H53 . 110.7 no H51 . C5 . H53 . 109.4 no H52 . C5 . H53 . 109.1 no N2 . C6 . H61 . 109.0 no N2 . C6 . H62 . 110.1 no H61 . C6 . H62 . 109.4 no N2 . C6 . H63 . 109.6 no H61 . C6 . H63 . 109.2 no H62 . C6 . H63 . 109.6 no N3 . C7 . O3 . 123.8(7) yes N3 . C7 . H71 . 118.1 no O3 . C7 . H71 . 118.1 no N3 . C8 . H81 . 109.9 no N3 . C8 . H82 . 109.1 no H81 . C8 . H82 . 109.0 no N3 . C8 . H83 . 109.3 no H81 . C8 . H83 . 109.9 no H82 . C8 . H83 . 109.6 no N3 . C9 . H91 . 109.4 no N3 . C9 . H92 . 109.0 no H91 . C9 . H92 . 109.4 no N3 . C9 . H93 . 109.6 no H91 . C9 . H93 . 109.6 no H92 . C9 . H93 . 109.9 no N4 . C10 . O4 . 118.6(15) yes N4 . C10 . H101 . 120.4 no O4 . C10 . H101 . 121.0 no N4 . C11 . H111 . 108.9 no N4 . C11 . H112 . 109.8 no H111 . C11 . H112 . 109.6 no N4 . C11 . H113 . 109.4 no H111 . C11 . H113 . 109.4 no H112 . C11 . H113 . 109.6 no N4 . C12 . H121 . 109.3 no N4 . C12 . H122 . 110.3 no H121 . C12 . H122 . 109.5 no N4 . C12 . H123 . 108.9 no H121 . C12 . H123 . 109.5 no H122 . C12 . H123 . 109.4 no N4 . C13 . O4 . 122.8(10) yes N4 . C13 . H131 . 118.5 no O4 . C13 . H131 . 118.6 no N4 . C14 . H141 . 109.2 no N4 . C14 . H142 . 109.8 no H141 . C14 . H142 . 109.4 no N4 . C14 . H143 . 109.1 no H141 . C14 . H143 . 109.6 no H142 . C14 . H143 . 109.6 no N4 . C15 . H151 . 109.2 no N4 . C15 . H152 . 109.1 no H151 . C15 . H152 . 109.6 no N4 . C15 . H153 . 109.6 no H151 . C15 . H153 . 109.7 no H152 . C15 . H153 . 109.6 no C2 . N1 . C3 . 117.1(6) yes C2 . N1 . C1 . 121.3(6) yes C3 . N1 . C1 . 121.6(7) yes C6 . N2 . C5 . 117.3(9) yes C6 . N2 . C4 . 119.5(7) yes C5 . N2 . C4 . 123.1(9) yes C8 . N3 . C9 . 118.0(6) yes C8 . N3 . C7 . 121.1(6) yes C9 . N3 . C7 . 120.8(6) yes C11 . N4 . C12 . 118(2) yes C11 . N4 . C10 . 118.6(14) yes C12 . N4 . C10 . 123(2) yes C15 . N4 . C14 . 115.2(12) yes C15 . N4 . C13 . 122.8(11) yes C14 . N4 . C13 . 121.9(9) yes C1 . O1 . Y8 . 131.8(4) yes C4 . O2 . Y8 . 143.5(5) yes C7 . O3 . Y8 . 129.9(5) yes C10 . O4 . Y8 . 132.4(9) yes C13 . O4 . Y8 . 144.1(7) yes Ag3 4_666 I1 . Ag1 . 72.22(2) yes Ag1 5_655 I2 . Ag1 . 93.40(3) yes Ag3 4_666 I3 . Ag1 . 68.98(2) yes Ag3 4_666 I3 . Ag2 . 104.10(2) yes Ag1 . I3 . Ag2 . 61.376(17) yes Ag3 4_666 I3 . Ag3 . 80.70(2) yes Ag1 . I3 . Ag3 . 111.40(2) yes Ag2 . I3 . Ag3 . 69.57(2) yes Ag1 5_655 I4 . Ag2 5_655 63.143(18) yes Ag1 5_655 I4 . Ag2 . 103.58(2) yes Ag2 5_655 I4 . Ag2 . 83.76(2) yes Ag2 . I5 . Ag3 . 73.40(2) yes Ag3 4_666 Ag1 . I3 . 54.230(17) yes Ag3 4_666 Ag1 . I4 5_655 125.50(2) yes I3 . Ag1 . I4 5_655 116.52(2) yes Ag3 4_666 Ag1 . I1 . 53.403(18) yes I3 . Ag1 . I1 . 107.24(2) yes I4 5_655 Ag1 . I1 . 98.61(2) yes Ag3 4_666 Ag1 . I2 . 119.70(2) yes I3 . Ag1 . I2 . 96.097(18) yes I4 5_655 Ag1 . I2 . 114.57(2) yes I1 . Ag1 . I2 . 124.81(2) yes Ag3 4_666 Ag1 . Ag2 . 92.59(2) yes I3 . Ag1 . Ag2 . 58.492(18) yes I4 5_655 Ag1 . Ag2 . 58.175(18) yes I1 . Ag1 . Ag2 . 118.74(2) yes I2 . Ag1 . Ag2 . 116.16(2) yes I3 . Ag2 . I4 5_655 118.66(2) yes I3 . Ag2 . I4 . 98.52(2) yes I4 5_655 Ag2 . I4 . 95.29(2) yes I3 . Ag2 . Ag1 . 60.132(18) yes I4 5_655 Ag2 . Ag1 . 58.682(18) yes I4 . Ag2 . Ag1 . 99.75(2) yes I3 . Ag2 . I5 . 108.29(2) yes I4 5_655 Ag2 . I5 . 114.80(2) yes I4 . Ag2 . I5 . 120.35(2) yes Ag1 . Ag2 . I5 . 139.86(3) yes I3 . Ag2 . Ag3 . 55.122(18) yes I4 5_655 Ag2 . Ag3 . 134.10(2) yes I4 . Ag2 . Ag3 . 129.88(2) yes Ag1 . Ag2 . Ag3 . 100.10(2) yes I5 . Ag2 . Ag3 . 53.621(19) yes Ag2 . Ag3 . Ag1 4_666 166.37(3) yes Ag2 . Ag3 . I3 . 55.309(17) yes Ag1 4_666 Ag3 . I3 . 117.87(3) yes Ag2 . Ag3 . I3 4_666 110.81(2) yes Ag1 4_666 Ag3 . I3 4_666 56.791(17) yes I3 . Ag3 . I3 4_666 99.30(2) yes Ag2 . Ag3 . I5 . 52.982(18) yes Ag1 4_666 Ag3 . I5 . 133.84(3) yes I3 . Ag3 . I5 . 107.84(3) yes I3 4_666 Ag3 . I5 . 111.39(3) yes Ag2 . Ag3 . I1 4_666 136.41(3) yes Ag1 4_666 Ag3 . I1 4_666 54.378(17) yes I3 . Ag3 . I1 4_666 105.17(3) yes I3 4_666 Ag3 . I1 4_666 110.74(3) yes I5 . Ag3 . I1 4_666 120.05(3) yes O3 . Y8 . O3 5_656 126.1(3) yes O3 . Y8 . O1 5_656 74.08(17) yes O3 5_656 Y8 . O1 5_656 134.43(17) yes O3 . Y8 . O1 . 134.43(17) yes O3 5_656 Y8 . O1 . 74.08(17) yes O1 5_656 Y8 . O1 . 123.9(3) yes O3 . Y8 . O2 . 74.4(2) yes O3 5_656 Y8 . O2 . 144.42(18) yes O1 5_656 Y8 . O2 . 75.32(18) yes O1 . Y8 . O2 . 71.86(18) yes O3 . Y8 . O2 5_656 144.42(18) yes O3 5_656 Y8 . O2 5_656 74.4(2) yes O1 5_656 Y8 . O2 5_656 71.86(18) yes O1 . Y8 . O2 5_656 75.32(18) yes O2 . Y8 . O2 5_656 106.1(3) yes O3 . Y8 . O4 . 71.59(18) yes O3 5_656 Y8 . O4 . 74.4(2) yes O1 5_656 Y8 . O4 . 144.90(18) yes O1 . Y8 . O4 . 77.80(18) yes O2 . Y8 . O4 . 88.6(2) yes O3 . Y8 . O4 5_656 74.4(2) yes O3 5_656 Y8 . O4 5_656 71.59(18) yes O1 5_656 Y8 . O4 5_656 77.80(18) yes O1 . Y8 . O4 5_656 144.90(18) yes O2 . Y8 . O4 5_656 143.21(19) yes O2 5_656 Y8 . O4 . 143.21(19) yes O2 5_656 Y8 . O4 5_656 88.6(2) yes O4 . Y8 . O4 5_656 99.6(3) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C11 . H131 . O4 . 123 1.11 1.90 2.67(2) yes #===END data_complex_5 _database_code_depnum_ccdc_archive 'CCDC 691296' _audit_creation_date 08-05-28 _audit_creation_method CRYSTALS_ver_12.85 _oxford_structure_analysis_title 'sadabs in R -3' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 40.194(2) _cell_length_b 40.194(2) _cell_length_c 19.195(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 26856(5) _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M 'R 3 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/3,y+2/3,z+2/3 x+2/3,y+1/3,z+1/3 -y,x-y,z -y+1/3,x-y+2/3,z+2/3 -y+2/3,x-y+1/3,z+1/3 -x+y,-x,z -x+y+1/3,-x+2/3,z+2/3 -x+y+2/3,-x+1/3,z+1/3 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156 5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4' I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 3 # Given Formula = C******** H74.67 Ag37.33 I3.67 O74.67 S9.33 Y18.67 # Dc = 4992.94 Fooo = 18989.99 Mu = 2931.91 M =8972879.00 # Found Formula = C112 H330.00 Ag24 I48 O56.00 S56.00 Y8.00 # Dc = 2.55 FOOO = 18989.99 Mu = 70.69 M = 4587.00 _chemical_formula_sum 'C112 H330.00 Ag24 I48 O56.00 S56.00 Y8.00' _chemical_formula_moiety 'C112 H330.00 Ag24 I48 O56.00 S56.00 Y8.00' _chemical_compound_source ? _chemical_formula_weight 13761.00 _cell_measurement_reflns_used 7142 _cell_measurement_theta_min 0.730 _cell_measurement_theta_max 27.878 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_min 0.16 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_max 0.24 _exptl_crystal_density_diffrn 2.552 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 18989.994 _exptl_absorpt_coefficient_mu 7.069 # Sheldrick geometric approximatio 0.21 0.32 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_absorpt_correction_T_min 0.23 _exptl_absorpt_correction_T_max 0.32 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device 'Nonius KappaCCD' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 30244 _reflns_number_total 16985 _diffrn_reflns_av_R_equivalents 0.098 # Number of reflections with Friedels Law is 11852 # Number of reflections without Friedels Law is 16985 # Theoretical number of reflections is about 14197 _diffrn_reflns_theta_min 1.211 _diffrn_reflns_theta_max 27.888 _diffrn_measured_fraction_theta_max 0.832 _diffrn_reflns_theta_full 25.099 _diffrn_measured_fraction_theta_full 0.962 _diffrn_reflns_limit_h_min -50 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_k_min -48 _diffrn_reflns_limit_k_max 45 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 18 _reflns_limit_h_min -49 _reflns_limit_h_max 24 _reflns_limit_k_min 0 _reflns_limit_k_max 48 _reflns_limit_l_min -25 _reflns_limit_l_max 18 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.88 _refine_diff_density_max 3.32 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 7142 _refine_ls_number_restraints 474 _refine_ls_number_parameters 933 _oxford_refine_ls_R_factor_ref 0.0601 _refine_ls_wR_factor_ref 0.0648 _refine_ls_goodness_of_fit_ref 1.1494 _refine_ls_shift/su_max 0.004767 # The values computed from all data _oxford_reflns_number_all 16906 _refine_ls_R_factor_all 0.1683 _refine_ls_wR_factor_all 0.1896 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 8483 _refine_ls_R_factor_gt 0.0725 _refine_ls_wR_factor_gt 0.0722 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration unk _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.11 0.275 0.553 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens C1 C 0.5482(14) 0.4109(15) 0.778(2) 0.0885 1.0000 Uani . U . . . . . C2 C 0.5934(13) 0.4885(15) 0.758(2) 0.0886 1.0000 Uani . U . . . . . C3 C 0.5326(14) 0.5435(16) 0.682(2) 0.0902 1.0000 Uani . U . . . . . C4 C 0.5524(14) 0.5419(15) 0.551(2) 0.0942 1.0000 Uani . U . . . . . C5 C 0.3877(14) 0.4662(16) 0.793(2) 0.0997 1.0000 Uani . U . . . . . C6 C 0.4154(15) 0.5197(16) 0.692(2) 0.1049 1.0000 Uani . U . . . . . C7 C 0.3579(10) 0.3953(11) 0.5433(19) 0.1099 1.0000 Uani D U . . . . . C8 C 0.3784(10) 0.3427(11) 0.550(2) 0.1103 1.0000 Uani D U . . . . . C9 C 0.4336(15) 0.3329(17) 0.800(2) 0.1090 1.0000 Uani . U . . . . . C10 C 0.3583(15) 0.3013(16) 0.757(2) 0.1083 1.0000 Uani . U . . . . . C11 C 0.5037(15) 0.3496(17) 0.570(2) 0.1083 1.0000 Uani . U . . . . . C12 C 0.5308(14) 0.4208(16) 0.529(2) 0.1085 1.0000 Uani . U . . . . . C13 C 0.4418(15) 0.4168(17) 0.938(2) 0.1105 1.0000 Uani . U . . . . . C14 C 0.5008(15) 0.4851(16) 0.887(2) 0.1110 1.0000 Uani . U . . . . . C15 C 0.6457(17) 0.6252(15) 0.474(2) 0.1076 1.0000 Uani . U . . . . . C16 C 0.6481(17) 0.5922(15) 0.363(3) 0.1045 1.0000 Uani . U . . . . . C17 C 0.6271(16) 0.6963(15) 0.229(3) 0.1000 1.0000 Uani . U . . . . . C18 C 0.5491(16) 0.6599(15) 0.222(2) 0.0966 1.0000 Uani . U . . . . . C19 C 0.5175(17) 0.6458(15) 0.434(3) 0.0977 1.0000 Uani . U . . . . . C20 C 0.4813(16) 0.5747(15) 0.465(3) 0.0983 1.0000 Uani . U . . . . . C21 C 0.4302(15) 0.5190(13) 0.310(2) 0.1012 1.0000 Uani D U . . . . . C22 C 0.4290(17) 0.5280(15) 0.180(2) 0.1019 1.0000 Uani . U . . . . . C23 C 0.4713(17) 0.4476(15) 0.312(2) 0.0996 1.0000 Uani . U . . . . . C24 C 0.4582(16) 0.4532(15) 0.444(2) 0.0995 1.0000 Uani . U . . . . . C25 C 0.5153(16) 0.5287(14) 0.078(2) 0.0996 1.0000 Uani . U . . . . . C26 C 0.5882(16) 0.5816(15) 0.064(2) 0.1010 1.0000 Uani . U . . . . . C27 C 0.5886(17) 0.4900(15) 0.191(2) 0.1016 1.0000 Uani . U . . . . . C28 C 0.5978(17) 0.4727(15) 0.319(2) 0.1012 1.0000 Uani . U . . . . . C29 C 0.6402(18) 0.4225(15) 0.418(3) 0.1048 1.0000 Uani . U . . . . . C30 C 0.5782(17) 0.3480(16) 0.447(3) 0.1089 1.0000 Uani . U . . . . . C31 C 0.6823(18) 0.4410(17) 0.222(3) 0.1133 1.0000 Uani . U . . . . . C32 C 0.7538(18) 0.4653(16) 0.262(3) 0.1184 1.0000 Uani . U . . . . . C33 C 0.652(3) 0.295(2) 0.117(4) 0.1224 0.6667 Uani D U . . . . . C34 C 0.4552(12) 0.6834(12) 0.198(2) 0.1248 1.0000 Uani D U . . . . . C35 C 0.4312(11) 0.7152(13) 0.2974(19) 0.1251 1.0000 Uani D U . . . . . C36 C 0.2120(19) 0.6252(18) 0.024(3) 0.1259 1.0000 Uani . U . . . . . C37 C 0.2094(18) 0.6283(18) 0.138(3) 0.1266 1.0000 Uani . U . . . . . C38 C 0.346(3) 0.640(3) -0.090(5) 0.1267 0.6667 Uani . U . . . . . S1 S 0.5549(3) 0.4477(4) 0.7179(5) 0.0637 1.0000 Uani . U . . . . . S2 S 0.5398(4) 0.5129(4) 0.6252(6) 0.0813 1.0000 Uani . U . . . . . S3 S 0.4309(4) 0.4955(4) 0.7415(7) 0.0958 1.0000 Uani D U . . . . . S4 S 0.3765(4) 0.3777(4) 0.5986(6) 0.0931 1.0000 Uani D U . . . . . S5 S 0.3969(4) 0.3459(4) 0.7802(6) 0.0838 1.0000 Uani . U . . . . . S6 S 0.4887(4) 0.3833(4) 0.5607(5) 0.0695 1.0000 Uani . U . . . . . S7 S 0.4768(4) 0.4351(4) 0.8671(5) 0.0686 1.0000 Uani . U . . . . . S8 S 0.6337(4) 0.6231(4) 0.3864(6) 0.0789 1.0000 Uani . U . . . . . S9 S 0.5860(4) 0.6612(3) 0.2717(5) 0.0622 1.0000 Uani . U . . . . . S10 S 0.5226(3) 0.6056(3) 0.4343(5) 0.0612 1.0000 Uani . U . . . . . S11 S 0.4581(4) 0.5503(4) 0.2515(6) 0.0759 1.0000 Uani D U . . . . . S12 S 0.4980(4) 0.4746(4) 0.3874(5) 0.0679 1.0000 Uani . U . . . . . S13 S 0.5494(4) 0.5682(4) 0.1205(5) 0.0740 1.0000 Uani . U . . . . . S14 S 0.5916(4) 0.5045(4) 0.2654(6) 0.0882 1.0000 Uani . U . . . . . S15 S 0.6166(5) 0.3736(5) 0.3827(6) 0.0948 1.0000 Uani . U . . . . . S16 S 0.6667 0.3333 0.1359(11) 0.1021 1.0000 Uani DS TU . . . . . S17 S 0.7140(5) 0.4225(5) 0.2318(6) 0.0996 1.0000 Uani . U . . . . . S18 S 0.4315(5) 0.7090(5) 0.2042(6) 0.1076 1.0000 Uani D U . . . . . S19 S 0.3333 0.6667 -0.0601(11) 0.1038 1.0000 Uani DS TU . . . . . S20 S 0.2340(5) 0.6199(5) 0.0911(7) 0.1072 1.0000 Uani . U . . . . . O1 O 0.5218(7) 0.4544(7) 0.7347(11) 0.0577 1.0000 Uani . U . . . . . O2 O 0.5008(8) 0.4805(8) 0.6130(12) 0.0658 1.0000 Uani . U . . . . . O4 O 0.4195(8) 0.4097(8) 0.5964(11) 0.0745 1.0000 Uani D U . . . . . O5 O 0.4120(8) 0.3613(8) 0.7132(12) 0.0734 1.0000 Uani . U . . . . . O6 O 0.4848(8) 0.3946(8) 0.6354(12) 0.0672 1.0000 Uani . U . . . . . O7 O 0.4545(8) 0.4296(8) 0.8028(12) 0.0674 1.0000 Uani . U . . . . . O8 O 0.5913(7) 0.5873(8) 0.3863(12) 0.0635 1.0000 Uani . U . . . . . O9 O 0.5818(7) 0.6224(8) 0.2545(11) 0.0571 1.0000 Uani . U . . . . . O10 O 0.5238(7) 0.5969(8) 0.3599(11) 0.0556 1.0000 Uani . U . . . . . O11 O 0.4909(7) 0.5428(8) 0.2393(10) 0.0538 1.0000 Uani . U . . . . . O12 O 0.5073(7) 0.5161(8) 0.3776(11) 0.0560 1.0000 Uani . U . . . . . O13 O 0.5600(7) 0.5526(8) 0.1831(11) 0.0557 1.0000 Uani . U . . . . . O14 O 0.5692(7) 0.5209(8) 0.3018(12) 0.0592 1.0000 Uani . U . . . . . O15 O 0.6435(8) 0.3590(9) 0.3974(12) 0.0666 1.0000 Uani . U . . . . . O16 O 0.6461(8) 0.328(2) 0.202(3) 0.0744 0.3333 Uani D U . . . . . O17 O 0.6987(8) 0.3983(9) 0.2952(14) 0.0829 1.0000 Uani . U . . . . . O18 O 0.3893(8) 0.6763(9) 0.1936(13) 0.0893 1.0000 Uani D U . . . . . O19 O 0.340(3) 0.651(2) 0.008(3) 0.0906 0.3333 Uani D U . . . . . O20 O 0.2749(9) 0.6540(10) 0.0938(14) 0.0919 1.0000 Uani . U . . . . . I1 I 0.36052(8) 0.39894(8) 0.31734(16) 0.0571 1.0000 Uani . . . . . . . I2 I 0.30070(9) 0.46385(11) 0.68431(17) 0.0771 1.0000 Uani . . . . . . . I3 I 0.18776(9) 0.43818(10) 0.32372(16) 0.0720 1.0000 Uani . . . . . . . I4 I 0.39943(12) 0.60264(11) 0.3655(2) 0.1029 1.0000 Uani . . . . . . . I5 I 0.26106(8) 0.39667(8) 0.46310(15) 0.0565 1.0000 Uani . . . . . . . I6 I 0.28111(9) 0.52038(8) 0.48754(15) 0.0581 1.0000 Uani . . . . . . . I7 I 0.38140(8) 0.49426(9) 0.48846(15) 0.0599 1.0000 Uani . . . . . . . I8 I 0.31523(9) 0.48428(9) 0.27977(14) 0.0607 1.0000 Uani . . . . . . . I9 I 0.62100(9) 0.40989(8) 0.64329(16) 0.0621 1.0000 Uani . . . . . . . I10 I 0.83390(10) 0.58137(10) 0.65045(18) 0.0749 1.0000 Uani . . . . . . . I11 I 0.70793(9) 0.54345(10) 0.31355(16) 0.0696 1.0000 Uani . . . . . . . I12 I 0.64695(9) 0.60104(9) 0.68059(15) 0.0592 1.0000 Uani . . . . . . . I13 I 0.62931(7) 0.50934(8) 0.51633(15) 0.0500 1.0000 Uani . . . . . . . I14 I 0.73579(8) 0.49144(8) 0.50731(15) 0.0571 1.0000 Uani . . . . . . . I15 I 0.70962(8) 0.53062(8) 0.71995(14) 0.0530 1.0000 Uani . . . . . . . I16 I 0.74721(8) 0.61313(7) 0.53154(15) 0.0512 1.0000 Uani . . . . . . . Ag8 Ag 0.68138(10) 0.56405(9) 0.61828(17) 0.0575 1.0000 Uani . . . . . . . Y2 Y 0.54900(11) 0.56263(11) 0.29844(18) 0.0416 1.0000 Uani . . . . . . . Ag5 Ag 0.67296(10) 0.48304(10) 0.59763(17) 0.0615 1.0000 Uani . . . . . . . Ag1 Ag 0.33180(10) 0.44090(10) 0.38314(17) 0.0636 1.0000 Uani . . . . . . . Ag2 Ag 0.30455(10) 0.46773(11) 0.54066(19) 0.0667 1.0000 Uani . . . . . . . Y1 Y 0.46139(10) 0.42968(11) 0.68719(18) 0.0405 1.0000 Uani D . . . . . . Ag6 Ag 0.76116(10) 0.55705(10) 0.59954(18) 0.0639 1.0000 Uani . . . . . . . Y4 Y 0.6667 0.3333 0.3176(3) 0.0393 1.0000 Uani DS T . . . . . Ag3 Ag 0.25693(11) 0.45744(11) 0.38836(19) 0.0703 1.0000 Uani . . . . . . . Ag7 Ag 0.70570(10) 0.53973(11) 0.45832(18) 0.0647 1.0000 Uani . . . . . . . Ag4 Ag 0.34627(10) 0.52989(11) 0.40688(18) 0.0664 1.0000 Uani . . . . . . . Y3 Y 0.3333 0.6667 0.1315(3) 0.0604 1.0000 Uani DS T . . . . . O3 O 0.4270(8) 0.4656(7) 0.6961(12) 0.0755 1.0000 Uani D U . . . . . H231 H 0.4883 0.4548 0.2736 0.1057 1.0000 Uiso R . . . . . . H232 H 0.4514 0.4532 0.3023 0.1057 1.0000 Uiso R . . . . . . H233 H 0.4603 0.4209 0.3207 0.1057 1.0000 Uiso R . . . . . . H241 H 0.4659 0.4636 0.4898 0.1056 1.0000 Uiso R . . . . . . H242 H 0.4391 0.4585 0.4276 0.1056 1.0000 Uiso R . . . . . . H243 H 0.4481 0.4262 0.4460 0.1056 1.0000 Uiso R . . . . . . H281 H 0.5995 0.4803 0.3660 0.1126 1.0000 Uiso R . . . . . . H282 H 0.5763 0.4477 0.3127 0.1126 1.0000 Uiso R . . . . . . H283 H 0.6206 0.4725 0.3061 0.1126 1.0000 Uiso R . . . . . . H271 H 0.5858 0.5068 0.1599 0.1113 1.0000 Uiso R . . . . . . H272 H 0.5671 0.4648 0.1865 0.1113 1.0000 Uiso R . . . . . . H273 H 0.6114 0.4896 0.1799 0.1113 1.0000 Uiso R . . . . . . H191 H 0.5401 0.6671 0.4163 0.1037 1.0000 Uiso R . . . . . . H192 H 0.5131 0.6514 0.4804 0.1037 1.0000 Uiso R . . . . . . H193 H 0.4962 0.6409 0.4057 0.1037 1.0000 Uiso R . . . . . . H201 H 0.4804 0.5507 0.4687 0.1048 1.0000 Uiso R . . . . . . H202 H 0.4781 0.5827 0.5099 0.1048 1.0000 Uiso R . . . . . . H203 H 0.4612 0.5721 0.4353 0.1048 1.0000 Uiso R . . . . . . H221 H 0.4414 0.5420 0.1389 0.1075 1.0000 Uiso R . . . . . . H222 H 0.4048 0.5267 0.1847 0.1075 1.0000 Uiso R . . . . . . H223 H 0.4252 0.5027 0.1764 0.1075 1.0000 Uiso R . . . . . . H211 H 0.4417 0.5274 0.3545 0.1072 1.0000 Uiso R . . . . . . H212 H 0.4061 0.5180 0.3092 0.1072 1.0000 Uiso R . . . . . . H213 H 0.4265 0.4941 0.3009 0.1072 1.0000 Uiso R . . . . . . H171 H 0.6491 0.6993 0.2530 0.1026 1.0000 Uiso R . . . . . . H172 H 0.6271 0.7199 0.2293 0.1026 1.0000 Uiso R . . . . . . H173 H 0.6275 0.6888 0.1823 0.1026 1.0000 Uiso R . . . . . . H261 H 0.6102 0.6041 0.0804 0.1089 1.0000 Uiso R . . . . . . H262 H 0.5817 0.5865 0.0186 0.1089 1.0000 Uiso R . . . . . . H263 H 0.5935 0.5612 0.0609 0.1089 1.0000 Uiso R . . . . . . H251 H 0.4920 0.5183 0.1037 0.1068 1.0000 Uiso R . . . . . . H252 H 0.5114 0.5354 0.0326 0.1068 1.0000 Uiso R . . . . . . H253 H 0.5232 0.5101 0.0749 0.1068 1.0000 Uiso R . . . . . . H151 H 0.6384 0.6420 0.4951 0.1566 1.0000 Uiso R . . . . . . H152 H 0.6318 0.6006 0.4954 0.1566 1.0000 Uiso R . . . . . . H153 H 0.6725 0.6351 0.4809 0.1566 1.0000 Uiso R . . . . . . H181 H 0.5250 0.6413 0.2400 0.1021 1.0000 Uiso R . . . . . . H182 H 0.5510 0.6844 0.2221 0.1021 1.0000 Uiso R . . . . . . H183 H 0.5514 0.6533 0.1751 0.1021 1.0000 Uiso R . . . . . . H161 H 0.6440 0.5875 0.3146 0.1568 1.0000 Uiso R . . . . . . H162 H 0.6340 0.5687 0.3878 0.1568 1.0000 Uiso R . . . . . . H163 H 0.6747 0.6033 0.3733 0.1568 1.0000 Uiso R . . . . . . H321 H 0.7746 0.4610 0.2709 0.1255 1.0000 Uiso R . . . . . . H322 H 0.7475 0.4738 0.3036 0.1255 1.0000 Uiso R . . . . . . H323 H 0.7609 0.4844 0.2270 0.1255 1.0000 Uiso R . . . . . . H301 H 0.5638 0.3217 0.4344 0.1200 1.0000 Uiso R . . . . . . H302 H 0.5896 0.3502 0.4918 0.1200 1.0000 Uiso R . . . . . . H303 H 0.5615 0.3584 0.4497 0.1200 1.0000 Uiso R . . . . . . H371 H 0.2162 0.6280 0.1852 0.1315 1.0000 Uiso R . . . . . . H372 H 0.1832 0.6094 0.1311 0.1315 1.0000 Uiso R . . . . . . H373 H 0.2130 0.6529 0.1268 0.1315 1.0000 Uiso R . . . . . . H341 H 0.4574 0.6776 0.1510 0.1295 1.0000 Uiso R . . . . . . H342 H 0.4802 0.6979 0.2179 0.1295 1.0000 Uiso R . . . . . . H343 H 0.4409 0.6602 0.2236 0.1295 1.0000 Uiso R . . . . . . H351 H 0.4189 0.7297 0.3064 0.1299 1.0000 Uiso R . . . . . . H352 H 0.4568 0.7287 0.3144 0.1299 1.0000 Uiso R . . . . . . H353 H 0.4176 0.6910 0.3201 0.1299 1.0000 Uiso R . . . . . . H361 H 0.2227 0.6207 -0.0165 0.1306 1.0000 Uiso R . . . . . . H362 H 0.1854 0.6068 0.0264 0.1306 1.0000 Uiso R . . . . . . H363 H 0.2152 0.6503 0.0220 0.1306 1.0000 Uiso R . . . . . . H311 H 0.6581 0.4209 0.2061 0.1230 1.0000 Uiso R . . . . . . H312 H 0.6791 0.4506 0.2650 0.1230 1.0000 Uiso R . . . . . . H313 H 0.6925 0.4611 0.1884 0.1230 1.0000 Uiso R . . . . . . H291 H 0.6606 0.4387 0.3874 0.1163 1.0000 Uiso R . . . . . . H292 H 0.6503 0.4230 0.4629 0.1163 1.0000 Uiso R . . . . . . H293 H 0.6223 0.4313 0.4207 0.1163 1.0000 Uiso R . . . . . . H81 H 0.3893 0.3301 0.5752 0.1303 1.0000 Uiso R . . . . . . H82 H 0.3533 0.3243 0.5346 0.1303 1.0000 Uiso R . . . . . . H83 H 0.3941 0.3553 0.5105 0.1303 1.0000 Uiso R . . . . . . H71 H 0.3551 0.4144 0.5675 0.1303 1.0000 Uiso R . . . . . . H72 H 0.3334 0.3755 0.5282 0.1303 1.0000 Uiso R . . . . . . H73 H 0.3741 0.4066 0.5041 0.1303 1.0000 Uiso R . . . . . . H51 H 0.3921 0.4505 0.8242 0.1230 1.0000 Uiso R . . . . . . H52 H 0.3819 0.4828 0.8188 0.1230 1.0000 Uiso R . . . . . . H53 H 0.3667 0.4505 0.7633 0.1230 1.0000 Uiso R . . . . . . H61 H 0.4354 0.5362 0.6609 0.1270 1.0000 Uiso R . . . . . . H62 H 0.4087 0.5345 0.7208 0.1270 1.0000 Uiso R . . . . . . H63 H 0.3936 0.5022 0.6653 0.1270 1.0000 Uiso R . . . . . . H111 H 0.4830 0.3263 0.5876 0.1263 1.0000 Uiso R . . . . . . H112 H 0.5246 0.3591 0.6016 0.1263 1.0000 Uiso R . . . . . . H113 H 0.5114 0.3450 0.5260 0.1263 1.0000 Uiso R . . . . . . H121 H 0.5268 0.4419 0.5210 0.1268 1.0000 Uiso R . . . . . . H122 H 0.5509 0.4279 0.5617 0.1268 1.0000 Uiso R . . . . . . H123 H 0.5377 0.4138 0.4862 0.1268 1.0000 Uiso R . . . . . . H91 H 0.4563 0.3555 0.8136 0.1284 1.0000 Uiso R . . . . . . H92 H 0.4250 0.3147 0.8366 0.1284 1.0000 Uiso R . . . . . . H93 H 0.4388 0.3223 0.7598 0.1284 1.0000 Uiso R . . . . . . H101 H 0.3372 0.3047 0.7448 0.1265 1.0000 Uiso R . . . . . . H102 H 0.3513 0.2838 0.7945 0.1265 1.0000 Uiso R . . . . . . H103 H 0.3651 0.2915 0.7177 0.1265 1.0000 Uiso R . . . . . . H11 H 0.5277 0.3870 0.7627 0.1137 1.0000 Uiso R . . . . . . H12 H 0.5711 0.4095 0.7814 0.1137 1.0000 Uiso R . . . . . . H13 H 0.5422 0.4167 0.8230 0.1137 1.0000 Uiso R . . . . . . H21 H 0.6002 0.5107 0.7312 0.1136 1.0000 Uiso R . . . . . . H22 H 0.6148 0.4847 0.7621 0.1136 1.0000 Uiso R . . . . . . H23 H 0.5859 0.4919 0.8037 0.1136 1.0000 Uiso R . . . . . . H41 H 0.5571 0.5292 0.5135 0.1185 1.0000 Uiso R . . . . . . H42 H 0.5750 0.5656 0.5600 0.1185 1.0000 Uiso R . . . . . . H43 H 0.5322 0.5464 0.5382 0.1185 1.0000 Uiso R . . . . . . H31 H 0.5252 0.5316 0.7266 0.1154 1.0000 Uiso R . . . . . . H32 H 0.5560 0.5672 0.6864 0.1154 1.0000 Uiso R . . . . . . H33 H 0.5131 0.5480 0.6646 0.1154 1.0000 Uiso R . . . . . . H141 H 0.5205 0.4979 0.8532 0.1291 1.0000 Uiso R . . . . . . H142 H 0.5120 0.4895 0.9321 0.1291 1.0000 Uiso R . . . . . . H143 H 0.4834 0.4945 0.8850 0.1291 1.0000 Uiso R . . . . . . H131 H 0.4263 0.3897 0.9343 0.1289 1.0000 Uiso R . . . . . . H132 H 0.4545 0.4231 0.9820 0.1289 1.0000 Uiso R . . . . . . H133 H 0.4260 0.4281 0.9350 0.1289 1.0000 Uiso R . . . . . . H381 H 0.3592 0.6512 -0.1320 0.1314 0.3333 Uiso R . . . . . . H382 H 0.3627 0.6371 -0.0585 0.1314 0.3333 Uiso R . . . . . . H383 H 0.3243 0.6156 -0.0992 0.1314 0.3333 Uiso R . . . . . . H331 H 0.6448 0.2990 0.0712 0.1277 0.3333 Uiso R . . . . . . H332 H 0.6307 0.2731 0.1369 0.1277 0.3333 Uiso R . . . . . . H333 H 0.6733 0.2917 0.1140 0.1277 0.3333 Uiso 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 C1 0.069(13) 0.123(16) 0.062(11) -0.022(11) -0.015(10) 0.039(13) C2 0.070(13) 0.123(16) 0.061(10) -0.021(10) -0.016(9) 0.039(12) C3 0.071(12) 0.124(15) 0.063(10) -0.019(10) -0.016(9) 0.039(12) C4 0.074(12) 0.126(15) 0.065(9) -0.015(10) -0.016(9) 0.037(11) C5 0.077(12) 0.130(15) 0.070(9) -0.012(9) -0.016(9) 0.035(11) C6 0.081(12) 0.132(15) 0.074(9) -0.010(9) -0.015(9) 0.032(11) C7 0.084(12) 0.133(15) 0.079(9) -0.008(9) -0.017(9) 0.029(11) C8 0.083(12) 0.134(15) 0.080(10) -0.008(9) -0.018(9) 0.028(11) C9 0.080(12) 0.134(15) 0.079(10) -0.006(10) -0.020(9) 0.028(11) C10 0.079(12) 0.133(15) 0.079(10) -0.007(10) -0.018(9) 0.027(12) C11 0.078(12) 0.133(16) 0.079(10) -0.009(10) -0.016(9) 0.027(12) C12 0.078(13) 0.133(16) 0.079(11) -0.010(11) -0.014(10) 0.027(12) C13 0.079(13) 0.134(16) 0.082(12) -0.010(11) -0.012(10) 0.026(13) C14 0.078(14) 0.134(17) 0.083(12) -0.011(12) -0.011(11) 0.025(13) C15 0.136(16) 0.081(14) 0.108(13) -0.014(11) -0.008(12) 0.056(13) C16 0.135(15) 0.080(13) 0.107(12) -0.015(11) -0.007(12) 0.060(12) C17 0.133(15) 0.077(12) 0.104(12) -0.015(10) -0.006(11) 0.063(12) C18 0.132(14) 0.075(12) 0.101(11) -0.015(10) -0.005(10) 0.065(11) C19 0.133(14) 0.076(12) 0.099(11) -0.014(9) -0.004(10) 0.064(11) C20 0.134(14) 0.078(11) 0.098(10) -0.013(9) -0.003(10) 0.064(11) C21 0.135(14) 0.081(11) 0.098(10) -0.010(9) -0.004(10) 0.062(11) C22 0.136(13) 0.083(11) 0.096(10) -0.005(9) -0.005(10) 0.062(11) C23 0.135(13) 0.082(11) 0.094(10) -0.002(9) -0.006(9) 0.063(11) C24 0.136(13) 0.082(11) 0.092(10) 0.000(9) -0.006(9) 0.063(11) C25 0.136(13) 0.083(11) 0.093(10) 0.002(9) -0.007(9) 0.065(11) C26 0.137(13) 0.085(11) 0.095(10) 0.004(9) -0.007(9) 0.066(11) C27 0.137(13) 0.086(11) 0.098(10) 0.005(9) -0.008(10) 0.068(11) C28 0.136(13) 0.087(11) 0.101(10) 0.005(9) -0.009(10) 0.071(11) C29 0.137(13) 0.089(12) 0.105(10) 0.006(9) -0.009(10) 0.070(11) C30 0.138(14) 0.093(12) 0.109(10) 0.008(9) -0.010(10) 0.068(11) C31 0.140(14) 0.097(12) 0.112(11) 0.008(10) -0.013(10) 0.065(11) C32 0.141(14) 0.101(12) 0.115(11) 0.008(10) -0.014(11) 0.061(12) C33 0.141(15) 0.104(13) 0.118(11) 0.009(10) -0.016(11) 0.058(12) C34 0.141(15) 0.106(13) 0.120(12) 0.008(11) -0.017(11) 0.057(12) C35 0.141(15) 0.107(13) 0.121(12) 0.008(11) -0.017(12) 0.057(12) C36 0.140(16) 0.108(14) 0.121(13) 0.009(12) -0.019(12) 0.056(13) C37 0.140(16) 0.108(14) 0.122(13) 0.008(12) -0.019(13) 0.055(13) C38 0.140(17) 0.108(15) 0.121(14) 0.008(13) -0.020(14) 0.054(14) S1 0.055(5) 0.079(6) 0.055(4) -0.007(4) -0.002(4) 0.032(5) S2 0.071(5) 0.088(5) 0.070(4) -0.007(4) -0.002(4) 0.028(4) S3 0.080(5) 0.098(5) 0.084(4) -0.011(4) 0.001(4) 0.025(4) S4 0.083(5) 0.090(5) 0.084(4) -0.004(4) -0.001(4) 0.027(4) S5 0.085(5) 0.080(5) 0.074(4) -0.005(4) 0.004(4) 0.032(4) S6 0.079(5) 0.069(5) 0.061(4) -0.007(3) 0.003(4) 0.038(4) S7 0.087(5) 0.066(4) 0.054(4) 0.002(3) -0.001(4) 0.038(4) S8 0.086(5) 0.075(5) 0.068(4) 0.004(4) -0.005(4) 0.035(4) S9 0.077(4) 0.068(4) 0.049(4) 0.003(3) -0.004(3) 0.042(4) S10 0.072(4) 0.073(4) 0.056(4) -0.001(3) -0.001(3) 0.050(4) S11 0.081(5) 0.086(5) 0.068(4) -0.005(4) -0.002(4) 0.047(4) S12 0.086(5) 0.084(5) 0.057(4) 0.005(3) -0.007(4) 0.060(4) S13 0.101(5) 0.092(5) 0.056(4) 0.004(4) -0.004(4) 0.069(4) S14 0.114(5) 0.103(5) 0.071(4) 0.005(4) 0.002(4) 0.072(4) S15 0.117(5) 0.111(5) 0.068(4) 0.000(3) 0.003(3) 0.065(4) S16 0.119(4) 0.119(4) 0.069(5) 0.0000 0.0000 0.059(2) S17 0.119(5) 0.116(5) 0.069(4) 0.001(3) -0.001(3) 0.063(4) S18 0.124(5) 0.120(5) 0.074(5) 0.002(3) -0.006(3) 0.057(4) S19 0.121(5) 0.121(5) 0.070(5) 0.0000 0.0000 0.060(2) S20 0.121(6) 0.122(6) 0.069(6) 0.000(4) -0.004(4) 0.053(5) O1 0.050(9) 0.057(9) 0.043(7) 0.004(7) -0.012(7) 0.010(8) O2 0.056(8) 0.062(8) 0.044(7) 0.005(6) -0.010(6) 0.003(7) O4 0.059(7) 0.070(8) 0.048(6) 0.001(6) -0.003(6) -0.002(7) O5 0.055(7) 0.075(8) 0.048(6) 0.001(6) 0.003(6) 0.001(6) O6 0.050(7) 0.074(7) 0.048(6) 0.002(6) 0.002(5) 0.008(6) O7 0.050(7) 0.076(7) 0.048(6) 0.002(6) 0.001(5) 0.010(6) O8 0.048(7) 0.074(7) 0.048(6) 0.004(6) 0.000(5) 0.014(6) O9 0.047(6) 0.071(7) 0.043(6) 0.004(5) 0.003(5) 0.021(6) O10 0.048(6) 0.072(7) 0.040(5) 0.005(5) 0.004(5) 0.024(6) O11 0.047(6) 0.073(7) 0.038(6) 0.007(5) 0.002(5) 0.028(6) O12 0.049(7) 0.074(7) 0.040(6) 0.007(5) 0.002(5) 0.027(6) O13 0.050(7) 0.073(7) 0.042(6) 0.008(6) 0.002(5) 0.030(6) O14 0.052(7) 0.076(8) 0.044(6) 0.007(6) 0.004(5) 0.028(6) O15 0.052(7) 0.083(8) 0.051(7) 0.010(6) 0.001(6) 0.024(7) O16 0.053(8) 0.090(9) 0.056(7) 0.015(7) -0.002(6) 0.018(7) O17 0.054(8) 0.097(9) 0.063(7) 0.019(7) -0.005(7) 0.012(8) O18 0.055(9) 0.103(10) 0.067(8) 0.020(8) -0.009(7) 0.008(8) O19 0.054(9) 0.106(11) 0.069(9) 0.020(8) -0.009(8) 0.007(9) O20 0.052(10) 0.108(11) 0.071(10) 0.019(9) -0.010(9) 0.006(9) I1 0.0469(18) 0.0518(19) 0.0695(17) -0.0116(13) -0.0027(13) 0.0224(16) I2 0.065(2) 0.110(3) 0.0596(17) 0.0004(16) -0.0027(14) 0.046(2) I3 0.071(2) 0.079(2) 0.0611(16) 0.0030(15) -0.0106(14) 0.034(2) I4 0.098(3) 0.075(3) 0.110(3) 0.012(2) 0.017(2) 0.023(2) I5 0.061(2) 0.057(2) 0.0562(15) 0.0050(13) 0.0088(13) 0.0330(17) I6 0.063(2) 0.061(2) 0.0570(15) -0.0046(13) 0.0000(13) 0.0362(17) I7 0.0551(19) 0.066(2) 0.0613(15) -0.0119(13) -0.0028(13) 0.0319(17) I8 0.068(2) 0.079(2) 0.0435(14) -0.0058(13) -0.0071(13) 0.0425(19) I9 0.060(2) 0.0433(19) 0.0782(18) -0.0001(14) 0.0088(15) 0.0227(16) I10 0.074(2) 0.071(2) 0.092(2) -0.0225(17) -0.0211(17) 0.045(2) I11 0.058(2) 0.091(3) 0.0531(15) -0.0042(15) -0.0019(13) 0.0313(19) I12 0.0565(19) 0.063(2) 0.0582(15) -0.0094(13) -0.0005(13) 0.0295(17) I13 0.0399(17) 0.0451(18) 0.0560(14) -0.0027(12) 0.0027(11) 0.0145(14) I14 0.061(2) 0.064(2) 0.0549(15) -0.0045(13) 0.0047(13) 0.0372(18) I15 0.0572(19) 0.0557(19) 0.0450(13) -0.0049(12) 0.0018(12) 0.0274(16) I16 0.0432(18) 0.0436(17) 0.0601(15) 0.0090(12) 0.0078(12) 0.0167(15) Ag8 0.060(2) 0.053(2) 0.0592(18) -0.0016(15) 0.0064(15) 0.0281(19) Y2 0.046(3) 0.047(3) 0.0359(17) 0.0022(16) -0.0011(16) 0.027(2) Ag5 0.064(2) 0.052(2) 0.0578(18) -0.0027(15) 0.0025(16) 0.021(2) Ag1 0.063(2) 0.068(2) 0.0560(18) -0.0037(16) -0.0005(15) 0.030(2) Ag2 0.065(3) 0.075(3) 0.069(2) -0.0023(17) -0.0010(16) 0.042(2) Y1 0.031(2) 0.046(3) 0.0344(18) 0.0068(16) 0.0015(15) 0.012(2) Ag6 0.063(2) 0.062(2) 0.0640(19) -0.0013(16) 0.0022(16) 0.029(2) Y4 0.041(3) 0.041(3) 0.036(4) 0.0000 0.0000 0.0205(13) Ag3 0.076(3) 0.069(3) 0.069(2) -0.0039(18) -0.0048(18) 0.039(2) Ag7 0.065(2) 0.073(3) 0.0580(19) -0.0017(16) 0.0024(16) 0.036(2) Ag4 0.068(3) 0.075(3) 0.0632(19) -0.0040(17) 0.0011(17) 0.041(2) Y3 0.067(3) 0.067(3) 0.046(3) 0.0000 0.0000 0.0337(17) O3 0.064(8) 0.067(8) 0.047(6) 0.002(6) -0.006(6) -0.004(7) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.02048(3) loop_ _oxford_twin_element_scale_factors 0.64(2) 0.36(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . S1 . 1.79(5) yes C1 . H11 . 0.950 no C1 . H12 . 0.950 no C1 . H13 . 0.950 no C2 . S1 . 1.78(4) yes C2 . H21 . 0.950 no C2 . H22 . 0.950 no C2 . H23 . 0.950 no C3 . S2 . 1.78(5) yes C3 . H31 . 0.950 no C3 . H32 . 0.950 no C3 . H33 . 0.950 no C4 . S2 . 1.75(5) yes C4 . H41 . 0.950 no C4 . H42 . 0.950 no C4 . H43 . 0.950 no C5 . S3 . 1.82(5) yes C5 . H51 . 0.950 no C5 . H52 . 0.950 no C5 . H53 . 0.950 no C6 . S3 . 1.69(5) yes C6 . H61 . 0.950 no C6 . H62 . 0.950 no C6 . H63 . 0.950 no C7 . S4 . 1.65(4) yes C7 . H71 . 0.950 no C7 . H72 . 0.950 no C7 . H73 . 0.950 no C8 . S4 . 1.72(4) yes C8 . H81 . 0.950 no C8 . H82 . 0.950 no C8 . H83 . 0.950 no C9 . S5 . 1.83(6) yes C9 . H91 . 0.950 no C9 . H92 . 0.950 no C9 . H93 . 0.950 no C10 . S5 . 1.74(5) yes C10 . H101 . 0.950 no C10 . H102 . 0.950 no C10 . H103 . 0.950 no C11 . S6 . 1.75(6) yes C11 . H111 . 0.950 no C11 . H112 . 0.950 no C11 . H113 . 0.950 no C12 . S6 . 1.72(5) yes C12 . H121 . 0.950 no C12 . H122 . 0.950 no C12 . H123 . 0.950 no C13 . S7 . 1.83(5) yes C13 . H131 . 0.950 no C13 . H132 . 0.950 no C13 . H133 . 0.950 no C14 . S7 . 1.78(6) yes C14 . H141 . 0.950 no C14 . H142 . 0.950 no C14 . H143 . 0.950 no C15 . S8 . 1.75(5) yes C15 . H151 . 0.950 no C15 . H152 . 0.950 no C15 . H153 . 0.950 no C16 . S8 . 1.67(5) yes C16 . H161 . 0.950 no C16 . H162 . 0.950 no C16 . H163 . 0.950 no C17 . S9 . 1.75(5) yes C17 . H171 . 0.950 no C17 . H172 . 0.950 no C17 . H173 . 0.950 no C18 . S9 . 1.74(5) yes C18 . H181 . 0.950 no C18 . H182 . 0.950 no C18 . H183 . 0.950 no C19 . S10 . 1.73(5) yes C19 . H191 . 0.950 no C19 . H192 . 0.950 no C19 . H193 . 0.950 no C20 . S10 . 1.61(5) yes C20 . H201 . 0.950 no C20 . H202 . 0.950 no C20 . H203 . 0.950 no C21 . S11 . 1.64(3) yes C21 . H211 . 0.950 no C21 . H212 . 0.950 no C21 . H213 . 0.950 no C22 . S11 . 1.74(5) yes C22 . H221 . 0.950 no C22 . H222 . 0.950 no C22 . H223 . 0.950 no C23 . S12 . 1.80(5) yes C23 . H231 . 0.950 no C23 . H232 . 0.950 no C23 . H233 . 0.950 no C24 . S12 . 1.77(5) yes C24 . H241 . 0.950 no C24 . H242 . 0.950 no C24 . H243 . 0.950 no C25 . S13 . 1.70(5) yes C25 . H251 . 0.950 no C25 . H252 . 0.950 no C25 . H253 . 0.950 no C26 . S13 . 1.75(5) yes C26 . H261 . 0.950 no C26 . H262 . 0.950 no C26 . H263 . 0.950 no C27 . S14 . 1.53(5) yes C27 . H271 . 0.950 no C27 . H272 . 0.950 no C27 . H273 . 0.950 no C28 . S14 . 1.75(5) yes C28 . H281 . 0.950 no C28 . H282 . 0.950 no C28 . H283 . 0.950 no C29 . S15 . 1.83(5) yes C29 . H291 . 0.950 no C29 . H292 . 0.950 no C29 . H293 . 0.950 no C30 . S15 . 1.84(6) yes C30 . H301 . 0.950 no C30 . H302 . 0.950 no C30 . H303 . 0.950 no C31 . S17 . 1.78(5) yes C31 . H311 . 0.950 no C31 . H312 . 0.950 no C31 . H313 . 0.950 no C32 . S17 . 1.76(6) yes C32 . H321 . 0.950 no C32 . H322 . 0.950 no C32 . H323 . 0.950 no C33 . O16 4_655 1.84(11) yes C33 . S16 . 1.39(9) yes C33 . H331 . 0.950 no C33 . H332 . 0.950 no C33 . H333 . 0.950 no C34 . S18 . 1.72(4) yes C34 . H341 . 0.950 no C34 . H342 . 0.950 no C34 . H343 . 0.950 no C35 . S18 . 1.81(4) yes C35 . H351 . 0.950 no C35 . H352 . 0.950 no C35 . H353 . 0.950 no C36 . S20 . 1.64(5) yes C36 . H361 . 0.950 no C36 . H362 . 0.950 no C36 . H363 . 0.950 no C37 . S20 . 1.50(6) yes C37 . H371 . 0.950 no C37 . H372 . 0.950 no C37 . H373 . 0.950 no C38 . S19 . 1.51(10) yes C38 . H381 . 0.950 no C38 . H382 . 0.950 no C38 . H383 . 0.950 no S1 . O1 . 1.52(3) yes S2 . O2 . 1.47(3) yes S3 . Y1 . 3.582(17) yes S3 . O3 . 1.43(2) yes S4 . O4 . 1.55(3) yes S5 . O5 . 1.43(3) yes S6 . O6 . 1.53(3) yes S7 . O7 . 1.47(3) yes S8 . O8 . 1.59(3) yes S9 . O9 . 1.52(3) yes S10 . O10 . 1.48(2) yes S11 . O11 . 1.51(3) yes S12 . O12 . 1.53(3) yes S13 . O13 . 1.51(2) yes S14 . O14 . 1.52(3) yes S15 . O15 . 1.49(3) yes S16 . O16 4_655 1.46(7) yes S16 . O16 7_665 1.46(7) yes S16 . O16 . 1.46(7) yes S17 . O17 . 1.48(3) yes S18 . O18 . 1.56(3) yes S19 . O19 7_565 1.52(7) yes S19 . O19 4_665 1.52(7) yes S19 . O19 . 1.52(7) yes S20 . O20 . 1.53(3) yes O1 . Y1 . 2.30(2) yes O2 . Y1 . 2.34(3) yes O4 . Y1 . 2.27(2) yes O5 . Y1 . 2.51(3) yes O6 . Y1 . 2.28(3) yes O7 . Y1 . 2.24(2) yes O8 . Y2 . 2.24(2) yes O9 . Y2 . 2.25(3) yes O10 . Y2 . 2.39(3) yes O11 . Y2 . 2.35(2) yes O12 . Y2 . 2.34(2) yes O13 . Y2 . 2.33(2) yes O14 . Y2 . 2.20(3) yes O15 . Y4 . 2.29(3) yes O16 . O16 4_655 1.29(4) yes O16 . O16 7_665 1.29(4) yes O16 . Y4 . 2.35(6) yes O17 . Y4 . 2.30(3) yes O18 . Y3 . 2.40(3) yes O19 . O19 4_665 1.37(4) yes O19 . O19 7_565 1.37(4) yes O19 . Y3 . 2.51(6) yes O20 . Y3 . 2.26(3) yes I1 . Ag1 . 2.779(4) yes I2 . Ag2 . 2.762(4) yes I3 . Ag3 . 2.778(5) yes I4 . Ag4 . 2.739(5) yes I5 . Ag1 . 2.923(4) yes I5 . Ag2 . 2.905(5) yes I5 . Ag3 . 2.908(4) yes I6 . Ag2 . 2.898(5) yes I6 . Ag3 . 2.917(4) yes I6 . Ag4 . 2.899(4) yes I7 . Ag1 . 2.896(4) yes I7 . Ag2 . 2.896(5) yes I7 . Ag4 . 2.919(5) yes I8 . Ag1 . 2.929(4) yes I8 . Ag3 . 2.910(4) yes I8 . Ag4 . 2.930(4) yes I9 . Ag5 . 2.763(4) yes I10 . Ag6 . 2.757(5) yes I11 . Ag7 . 2.782(4) yes I12 . Ag8 . 2.759(4) yes I13 . Ag8 . 2.906(4) yes I13 . Ag5 . 2.913(4) yes I13 . Ag7 . 2.900(4) yes I14 . Ag5 . 2.940(4) yes I14 . Ag6 . 2.905(4) yes I14 . Ag7 . 2.909(5) yes I15 . Ag8 . 2.903(4) yes I15 . Ag5 . 2.919(4) yes I15 . Ag6 . 2.926(4) yes I16 . Ag8 . 2.906(4) yes I16 . Ag6 . 2.892(4) yes I16 . Ag7 . 2.923(4) yes Ag8 . Ag5 . 3.126(5) yes Ag8 . Ag6 . 3.375(5) yes Ag5 . Ag7 . 3.328(5) yes Ag1 . Ag3 . 3.392(5) yes Ag2 . Ag3 . 3.404(5) yes Ag2 . Ag4 . 3.385(5) yes Y1 . O3 . 2.46(3) yes Ag6 . Ag7 . 3.354(5) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 . C1 . H11 . 109.1 no S1 . C1 . H12 . 109.8 no H11 . C1 . H12 . 109.5 no S1 . C1 . H13 . 109.5 no H11 . C1 . H13 . 109.5 no H12 . C1 . H13 . 109.5 no S1 . C2 . H21 . 109.7 no S1 . C2 . H22 . 108.8 no H21 . C2 . H22 . 109.5 no S1 . C2 . H23 . 109.9 no H21 . C2 . H23 . 109.5 no H22 . C2 . H23 . 109.5 no S2 . C3 . H31 . 108.9 no S2 . C3 . H32 . 109.1 no H31 . C3 . H32 . 109.5 no S2 . C3 . H33 . 110.5 no H31 . C3 . H33 . 109.5 no H32 . C3 . H33 . 109.5 no S2 . C4 . H41 . 109.0 no S2 . C4 . H42 . 109.2 no H41 . C4 . H42 . 109.5 no S2 . C4 . H43 . 110.1 no H41 . C4 . H43 . 109.5 no H42 . C4 . H43 . 109.5 no S3 . C5 . H51 . 109.6 no S3 . C5 . H52 . 108.6 no H51 . C5 . H52 . 109.5 no S3 . C5 . H53 . 110.2 no H51 . C5 . H53 . 109.5 no H52 . C5 . H53 . 109.5 no S3 . C6 . H61 . 109.1 no S3 . C6 . H62 . 109.2 no H61 . C6 . H62 . 109.5 no S3 . C6 . H63 . 110.1 no H61 . C6 . H63 . 109.5 no H62 . C6 . H63 . 109.5 no S4 . C7 . H71 . 107.1 no S4 . C7 . H72 . 109.9 no H71 . C7 . H72 . 109.5 no S4 . C7 . H73 . 111.4 no H71 . C7 . H73 . 109.5 no H72 . C7 . H73 . 109.5 no S4 . C8 . H81 . 111.9 no S4 . C8 . H82 . 109.9 no H81 . C8 . H82 . 109.5 no S4 . C8 . H83 . 106.5 no H81 . C8 . H83 . 109.5 no H82 . C8 . H83 . 109.5 no S5 . C9 . H91 . 107.9 no S5 . C9 . H92 . 109.8 no H91 . C9 . H92 . 109.5 no S5 . C9 . H93 . 110.7 no H91 . C9 . H93 . 109.5 no H92 . C9 . H93 . 109.5 no S5 . C10 . H101 . 108.3 no S5 . C10 . H102 . 110.3 no H101 . C10 . H102 . 109.5 no S5 . C10 . H103 . 109.8 no H101 . C10 . H103 . 109.5 no H102 . C10 . H103 . 109.5 no S6 . C11 . H111 . 109.4 no S6 . C11 . H112 . 109.4 no H111 . C11 . H112 . 109.5 no S6 . C11 . H113 . 109.6 no H111 . C11 . H113 . 109.5 no H112 . C11 . H113 . 109.5 no S6 . C12 . H121 . 107.7 no S6 . C12 . H122 . 110.0 no H121 . C12 . H122 . 109.5 no S6 . C12 . H123 . 110.6 no H121 . C12 . H123 . 109.5 no H122 . C12 . H123 . 109.5 no S7 . C13 . H131 . 109.3 no S7 . C13 . H132 . 110.4 no H131 . C13 . H132 . 109.5 no S7 . C13 . H133 . 108.7 no H131 . C13 . H133 . 109.5 no H132 . C13 . H133 . 109.5 no S7 . C14 . H141 . 107.6 no S7 . C14 . H142 . 110.3 no H141 . C14 . H142 . 109.5 no S7 . C14 . H143 . 110.5 no H141 . C14 . H143 . 109.5 no H142 . C14 . H143 . 109.5 no S8 . C15 . H151 . 105.3 no S8 . C15 . H152 . 110.9 no H151 . C15 . H152 . 109.5 no S8 . C15 . H153 . 112.1 no H151 . C15 . H153 . 109.5 no H152 . C15 . H153 . 109.5 no S8 . C16 . H161 . 108.9 no S8 . C16 . H162 . 110.6 no H161 . C16 . H162 . 109.5 no S8 . C16 . H163 . 109.0 no H161 . C16 . H163 . 109.5 no H162 . C16 . H163 . 109.5 no S9 . C17 . H171 . 108.8 no S9 . C17 . H172 . 109.3 no H171 . C17 . H172 . 109.5 no S9 . C17 . H173 . 110.3 no H171 . C17 . H173 . 109.5 no H172 . C17 . H173 . 109.5 no S9 . C18 . H181 . 109.7 no S9 . C18 . H182 . 109.7 no H181 . C18 . H182 . 109.5 no S9 . C18 . H183 . 109.0 no H181 . C18 . H183 . 109.5 no H182 . C18 . H183 . 109.5 no S10 . C19 . H191 . 109.5 no S10 . C19 . H192 . 110.3 no H191 . C19 . H192 . 109.5 no S10 . C19 . H193 . 108.6 no H191 . C19 . H193 . 109.5 no H192 . C19 . H193 . 109.5 no S10 . C20 . H201 . 108.1 no S10 . C20 . H202 . 109.5 no H201 . C20 . H202 . 109.5 no S10 . C20 . H203 . 110.8 no H201 . C20 . H203 . 109.5 no H202 . C20 . H203 . 109.5 no S11 . C21 . H211 . 108.5 no S11 . C21 . H212 . 108.2 no H211 . C21 . H212 . 109.5 no S11 . C21 . H213 . 111.6 no H211 . C21 . H213 . 109.5 no H212 . C21 . H213 . 109.5 no S11 . C22 . H221 . 109.3 no S11 . C22 . H222 . 111.0 no H221 . C22 . H222 . 109.5 no S11 . C22 . H223 . 108.1 no H221 . C22 . H223 . 109.5 no H222 . C22 . H223 . 109.5 no S12 . C23 . H231 . 108.6 no S12 . C23 . H232 . 109.7 no H231 . C23 . H232 . 109.5 no S12 . C23 . H233 . 110.1 no H231 . C23 . H233 . 109.5 no H232 . C23 . H233 . 109.5 no S12 . C24 . H241 . 109.7 no S12 . C24 . H242 . 108.4 no H241 . C24 . H242 . 109.5 no S12 . C24 . H243 . 110.2 no H241 . C24 . H243 . 109.5 no H242 . C24 . H243 . 109.5 no S13 . C25 . H251 . 108.7 no S13 . C25 . H252 . 110.1 no H251 . C25 . H252 . 109.5 no S13 . C25 . H253 . 109.6 no H251 . C25 . H253 . 109.5 no H252 . C25 . H253 . 109.5 no S13 . C26 . H261 . 110.2 no S13 . C26 . H262 . 109.7 no H261 . C26 . H262 . 109.5 no S13 . C26 . H263 . 108.5 no H261 . C26 . H263 . 109.5 no H262 . C26 . H263 . 109.5 no S14 . C27 . H271 . 109.3 no S14 . C27 . H272 . 110.2 no H271 . C27 . H272 . 109.5 no S14 . C27 . H273 . 108.9 no H271 . C27 . H273 . 109.5 no H272 . C27 . H273 . 109.5 no S14 . C28 . H281 . 109.8 no S14 . C28 . H282 . 108.2 no H281 . C28 . H282 . 109.5 no S14 . C28 . H283 . 110.4 no H281 . C28 . H283 . 109.5 no H282 . C28 . H283 . 109.5 no S15 . C29 . H291 . 108.4 no S15 . C29 . H292 . 110.2 no H291 . C29 . H292 . 109.5 no S15 . C29 . H293 . 109.8 no H291 . C29 . H293 . 109.5 no H292 . C29 . H293 . 109.5 no S15 . C30 . H301 . 108.3 no S15 . C30 . H302 . 108.7 no H301 . C30 . H302 . 109.5 no S15 . C30 . H303 . 111.3 no H301 . C30 . H303 . 109.5 no H302 . C30 . H303 . 109.5 no S17 . C31 . H311 . 108.8 no S17 . C31 . H312 . 110.2 no H311 . C31 . H312 . 109.5 no S17 . C31 . H313 . 109.4 no H311 . C31 . H313 . 109.5 no H312 . C31 . H313 . 109.5 no S17 . C32 . H321 . 109.3 no S17 . C32 . H322 . 110.8 no H321 . C32 . H322 . 109.5 no S17 . C32 . H323 . 108.3 no H321 . C32 . H323 . 109.5 no H322 . C32 . H323 . 109.5 no O16 4_655 C33 . S16 . 52(4) yes O16 4_655 C33 . H331 . 145.4 no S16 . C33 . H331 . 93.9 no O16 4_655 C33 . H332 . 93.7 no S16 . C33 . H332 . 128.2 no H331 . C33 . H332 . 109.5 no O16 4_655 C33 . H333 . 85.1 no S16 . C33 . H333 . 104.7 no H331 . C33 . H333 . 109.5 no H332 . C33 . H333 . 109.5 no S18 . C34 . H341 . 111.0 no S18 . C34 . H342 . 109.6 no H341 . C34 . H342 . 109.5 no S18 . C34 . H343 . 107.8 no H341 . C34 . H343 . 109.5 no H342 . C34 . H343 . 109.5 no S18 . C35 . H351 . 107.9 no S18 . C35 . H352 . 109.8 no H351 . C35 . H352 . 109.5 no S18 . C35 . H353 . 110.7 no H351 . C35 . H353 . 109.5 no H352 . C35 . H353 . 109.5 no S20 . C36 . H361 . 106.9 no S20 . C36 . H362 . 109.4 no H361 . C36 . H362 . 109.5 no S20 . C36 . H363 . 112.0 no H361 . C36 . H363 . 109.5 no H362 . C36 . H363 . 109.5 no S20 . C37 . H371 . 110.0 no S20 . C37 . H372 . 109.4 no H371 . C37 . H372 . 109.5 no S20 . C37 . H373 . 109.0 no H371 . C37 . H373 . 109.5 no H372 . C37 . H373 . 109.5 no S19 . C38 . H381 . 107.2 no S19 . C38 . H382 . 111.2 no H381 . C38 . H382 . 109.5 no S19 . C38 . H383 . 110.0 no H381 . C38 . H383 . 109.5 no H382 . C38 . H383 . 109.5 no C1 . S1 . C2 . 100(2) yes C1 . S1 . O1 . 103.1(19) yes C2 . S1 . O1 . 100.2(20) yes C3 . S2 . C4 . 98(3) yes C3 . S2 . O2 . 104(2) yes C4 . S2 . O2 . 106.5(19) yes C5 . S3 . C6 . 100(3) yes C5 . S3 . Y1 . 104.4(19) yes C6 . S3 . Y1 . 128.3(18) yes C5 . S3 . O3 . 97(2) yes C6 . S3 . O3 . 103(2) yes Y1 . S3 . O3 . 30.2(12) yes C8 . S4 . C7 . 102.4(9) yes C8 . S4 . O4 . 100.2(9) yes C7 . S4 . O4 . 100.5(9) yes C9 . S5 . C10 . 101(3) yes C9 . S5 . O5 . 94(2) yes C10 . S5 . O5 . 100(2) yes C11 . S6 . C12 . 98(3) yes C11 . S6 . O6 . 105(2) yes C12 . S6 . O6 . 106(2) yes C13 . S7 . C14 . 100(3) yes C13 . S7 . O7 . 106.1(20) yes C14 . S7 . O7 . 107(2) yes C15 . S8 . C16 . 96(3) yes C15 . S8 . O8 . 101(2) yes C16 . S8 . O8 . 87(2) yes C17 . S9 . C18 . 102(3) yes C17 . S9 . O9 . 107.4(20) yes C18 . S9 . O9 . 101.2(19) yes C19 . S10 . C20 . 99(3) yes C19 . S10 . O10 . 105(2) yes C20 . S10 . O10 . 108(2) yes C22 . S11 . C21 . 97(3) yes C22 . S11 . O11 . 102(2) yes C21 . S11 . O11 . 107(2) yes C23 . S12 . C24 . 95(3) yes C23 . S12 . O12 . 107.8(19) yes C24 . S12 . O12 . 106(2) yes C26 . S13 . C25 . 100(3) yes C26 . S13 . O13 . 103.3(19) yes C25 . S13 . O13 . 105(2) yes C28 . S14 . C27 . 106(3) yes C28 . S14 . O14 . 112(2) yes C27 . S14 . O14 . 130(2) yes C30 . S15 . C29 . 101(3) yes C30 . S15 . O15 . 103(2) yes C29 . S15 . O15 . 105(2) yes O16 4_655 S16 . O16 7_665 52.3(17) yes O16 4_655 S16 . C33 . 81(4) yes O16 7_665 S16 . C33 . 133(4) yes O16 4_655 S16 . C33 4_655 99.9(10) yes O16 7_665 S16 . C33 4_655 81(4) yes C33 . S16 . C33 4_655 113(3) yes O16 4_655 S16 . C33 7_665 133(4) yes O16 7_665 S16 . C33 7_665 100.0(10) yes C33 . S16 . C33 7_665 113(3) yes C33 4_655 S16 . C33 7_665 113(3) yes O16 4_655 S16 . O16 . 52.3(17) yes O16 7_665 S16 . O16 . 52.3(17) yes C33 . S16 . O16 . 99.9(10) yes C33 4_655 S16 . O16 . 133(4) yes C33 7_665 S16 . O16 . 81(4) yes C31 . S17 . C32 . 97(3) yes C31 . S17 . O17 . 102(2) yes C32 . S17 . O17 . 104(2) yes C35 . S18 . C34 . 101.2(9) yes C35 . S18 . O18 . 99.5(9) yes C34 . S18 . O18 . 100.6(9) yes O19 7_565 S19 . O19 4_665 53.6(16) yes O19 7_565 S19 . C38 7_565 81(4) yes O19 4_665 S19 . C38 7_565 125(5) yes O19 7_565 S19 . C38 4_665 123(5) yes O19 4_665 S19 . C38 4_665 81(4) yes C38 7_565 S19 . C38 4_665 107(4) yes O19 7_565 S19 . C38 . 125(5) yes O19 4_665 S19 . C38 . 123(5) yes C38 7_565 S19 . C38 . 107(4) yes C38 4_665 S19 . C38 . 107(4) yes O19 7_565 S19 . O19 . 53.6(16) yes O19 4_665 S19 . O19 . 53.6(16) yes C38 7_565 S19 . O19 . 123(5) yes C38 4_665 S19 . O19 . 125(5) yes C38 . S19 . O19 . 81(4) yes C36 . S20 . C37 . 89(3) yes C36 . S20 . O20 . 109(3) yes C37 . S20 . O20 . 108(3) yes S1 . O1 . Y1 . 131.9(14) yes S2 . O2 . Y1 . 129.2(14) yes S4 . O4 . Y1 . 126.3(13) yes S5 . O5 . Y1 . 126.0(16) yes S6 . O6 . Y1 . 136.4(17) yes S7 . O7 . Y1 . 139.9(17) yes S8 . O8 . Y2 . 129.4(14) yes S9 . O9 . Y2 . 136.1(14) yes S10 . O10 . Y2 . 133.5(15) yes S11 . O11 . Y2 . 132.6(14) yes S12 . O12 . Y2 . 129.7(15) yes S13 . O13 . Y2 . 124.4(15) yes S14 . O14 . Y2 . 147.1(16) yes S15 . O15 . Y4 . 126.1(14) yes O16 4_655 O16 . O16 7_665 60.000(4) yes O16 4_655 O16 . C33 7_665 112(3) yes O16 7_665 O16 . C33 7_665 86(4) yes O16 4_655 O16 . S16 . 63.9(9) yes O16 7_665 O16 . S16 . 63.9(9) yes C33 7_665 O16 . S16 . 48(3) yes O16 4_655 O16 . Y4 . 74.1(8) yes O16 7_665 O16 . Y4 . 74.1(8) yes C33 7_665 O16 . Y4 . 153(3) yes S16 . O16 . Y4 . 130.9(10) yes S17 . O17 . Y4 . 135.2(20) yes S18 . O18 . Y3 . 137.8(17) yes O19 4_665 O19 . O19 7_565 60.000 yes O19 4_665 O19 . S19 . 63.2(8) yes O19 7_565 O19 . S19 . 63.2(8) yes O19 4_665 O19 . Y3 . 74.1(7) yes O19 7_565 O19 . Y3 . 74.1(7) yes S19 . O19 . Y3 . 130.2(7) yes S20 . O20 . Y3 . 138(2) yes Ag1 . I5 . Ag2 . 75.34(11) yes Ag1 . I5 . Ag3 . 71.14(12) yes Ag2 . I5 . Ag3 . 71.70(12) yes Ag2 . I6 . Ag3 . 71.66(12) yes Ag2 . I6 . Ag4 . 71.45(12) yes Ag3 . I6 . Ag4 . 69.70(12) yes Ag1 . I7 . Ag2 . 75.89(12) yes Ag1 . I7 . Ag4 . 70.48(12) yes Ag2 . I7 . Ag4 . 71.20(12) yes Ag1 . I8 . Ag3 . 71.02(11) yes Ag1 . I8 . Ag4 . 69.87(11) yes Ag3 . I8 . Ag4 . 69.37(11) yes Ag8 . I13 . Ag5 . 64.99(11) yes Ag8 . I13 . Ag7 . 74.31(11) yes Ag5 . I13 . Ag7 . 69.85(11) yes Ag5 . I14 . Ag6 . 68.68(11) yes Ag5 . I14 . Ag7 . 69.36(11) yes Ag6 . I14 . Ag7 . 70.47(11) yes Ag8 . I15 . Ag5 . 64.94(10) yes Ag8 . I15 . Ag6 . 70.77(11) yes Ag5 . I15 . Ag6 . 68.68(10) yes Ag8 . I16 . Ag6 . 71.21(11) yes Ag8 . I16 . Ag7 . 73.96(11) yes Ag6 . I16 . Ag7 . 70.46(11) yes I16 . Ag8 . I13 . 101.23(11) yes I16 . Ag8 . I15 . 105.38(13) yes I13 . Ag8 . I15 . 113.76(13) yes I16 . Ag8 . I12 . 114.47(14) yes I13 . Ag8 . I12 . 109.52(14) yes I15 . Ag8 . I12 . 112.06(12) yes I16 . Ag8 . Ag5 . 102.84(12) yes I13 . Ag8 . Ag5 . 57.62(10) yes I15 . Ag8 . Ag5 . 57.78(10) yes I12 . Ag8 . Ag5 . 142.56(15) yes I16 . Ag8 . Ag6 . 54.20(9) yes I13 . Ag8 . Ag6 . 102.71(12) yes I15 . Ag8 . Ag6 . 54.93(10) yes I12 . Ag8 . Ag6 . 147.60(14) yes Ag5 . Ag8 . Ag6 . 60.81(10) yes O10 . Y2 . O11 . 78.3(9) yes O10 . Y2 . O12 . 78.4(9) yes O11 . Y2 . O12 . 81.3(8) yes O10 . Y2 . O13 . 137.8(8) yes O11 . Y2 . O13 . 74.1(8) yes O12 . Y2 . O13 . 126.8(9) yes O10 . Y2 . O9 . 76.2(9) yes O11 . Y2 . O9 . 97.7(9) yes O12 . Y2 . O9 . 154.2(9) yes O13 . Y2 . O9 . 76.6(9) yes O10 . Y2 . O8 . 79.6(9) yes O11 . Y2 . O8 . 156.7(9) yes O12 . Y2 . O8 . 87.0(9) yes O13 . Y2 . O8 . 128.5(9) yes O9 . Y2 . O8 . 84.2(9) yes O10 . Y2 . O14 . 148.2(8) yes O11 . Y2 . O14 . 116.1(10) yes O12 . Y2 . O14 . 76.3(9) yes O13 . Y2 . O14 . 73.8(9) yes O9 . Y2 . O14 . 125.6(10) yes O8 . Y2 . O14 . 80.1(10) yes I14 . Ag5 . Ag8 . 108.40(13) yes I14 . Ag5 . I15 . 106.00(13) yes Ag8 . Ag5 . I15 . 57.28(10) yes I14 . Ag5 . I13 . 106.32(12) yes Ag8 . Ag5 . I13 . 57.39(10) yes I15 . Ag5 . I13 . 113.05(13) yes I14 . Ag5 . I9 . 117.26(15) yes Ag8 . Ag5 . I9 . 134.33(15) yes I15 . Ag5 . I9 . 107.90(13) yes I13 . Ag5 . I9 . 106.51(14) yes I14 . Ag5 . Ag7 . 54.88(10) yes Ag8 . Ag5 . Ag7 . 65.72(10) yes I15 . Ag5 . Ag7 . 107.48(13) yes I13 . Ag5 . Ag7 . 54.88(9) yes I9 . Ag5 . Ag7 . 144.41(14) yes I8 . Ag1 . I5 . 106.03(14) yes I8 . Ag1 . I7 . 108.02(14) yes I5 . Ag1 . I7 . 100.60(12) yes I8 . Ag1 . I1 . 109.91(12) yes I5 . Ag1 . I1 . 116.26(15) yes I7 . Ag1 . I1 . 115.19(14) yes I8 . Ag1 . Ag3 . 54.23(10) yes I5 . Ag1 . Ag3 . 54.22(10) yes I7 . Ag1 . Ag3 . 100.61(13) yes I1 . Ag1 . Ag3 . 144.19(14) yes I5 . Ag2 . I6 . 106.38(13) yes I5 . Ag2 . I7 . 101.04(13) yes I6 . Ag2 . I7 . 106.60(14) yes I5 . Ag2 . I2 . 117.83(16) yes I6 . Ag2 . I2 . 111.29(15) yes I7 . Ag2 . I2 . 112.68(14) yes I5 . Ag2 . Ag3 . 54.20(10) yes I6 . Ag2 . Ag3 . 54.43(10) yes I7 . Ag2 . Ag3 . 100.31(13) yes I2 . Ag2 . Ag3 . 146.96(16) yes I5 . Ag2 . Ag4 . 99.75(12) yes I6 . Ag2 . Ag4 . 54.28(10) yes I7 . Ag2 . Ag4 . 54.71(10) yes I2 . Ag2 . Ag4 . 142.40(16) yes Ag3 . Ag2 . Ag4 . 58.61(11) yes O5 . Y1 . O2 . 153.8(8) yes O5 . Y1 . O1 . 118.7(9) yes O2 . Y1 . O1 . 75.9(9) yes O5 . Y1 . O6 . 75.7(10) yes O2 . Y1 . O6 . 88.1(10) yes O1 . Y1 . O6 . 76.5(10) yes O5 . Y1 . O4 . 74.0(9) yes O2 . Y1 . O4 . 84.3(9) yes O1 . Y1 . O4 . 153.0(9) yes O6 . Y1 . O4 . 84.8(10) yes O5 . Y1 . O7 . 76.8(9) yes O2 . Y1 . O7 . 129.4(9) yes O1 . Y1 . O7 . 73.2(9) yes O6 . Y1 . O7 . 121.4(10) yes O4 . Y1 . O7 . 133.7(10) yes O5 . Y1 . S3 . 112.1(8) yes O2 . Y1 . S3 . 82.2(8) yes O1 . Y1 . S3 . 104.1(7) yes O6 . Y1 . S3 . 169.8(7) yes O4 . Y1 . S3 . 91.0(8) yes O5 . Y1 . O3 . 105.1(10) yes O2 . Y1 . O3 . 82.1(10) yes O1 . Y1 . O3 . 120.1(9) yes O6 . Y1 . O3 . 157.4(8) yes O4 . Y1 . O3 . 74.1(9) yes O7 . Y1 . S3 . 68.0(8) yes O7 . Y1 . O3 . 80.0(9) yes S3 . Y1 . O3 . 17.0(6) yes Ag8 . Ag6 . I15 . 54.30(9) yes Ag8 . Ag6 . I14 . 102.93(12) yes I15 . Ag6 . I14 . 106.76(13) yes Ag8 . Ag6 . I16 . 54.60(10) yes I15 . Ag6 . I16 . 105.17(13) yes I14 . Ag6 . I16 . 108.41(13) yes Ag8 . Ag6 . I10 . 144.68(14) yes I15 . Ag6 . I10 . 106.35(13) yes I14 . Ag6 . I10 . 111.50(15) yes I16 . Ag6 . I10 . 117.91(15) yes Ag8 . Ag6 . Ag7 . 62.80(10) yes I15 . Ag6 . Ag7 . 106.66(13) yes I14 . Ag6 . Ag7 . 54.82(10) yes I16 . Ag6 . Ag7 . 55.20(10) yes I10 . Ag6 . Ag7 . 146.83(15) yes O16 4_655 Y4 . O16 7_665 31.9(16) yes O16 4_655 Y4 . O16 . 31.9(16) yes O16 7_665 Y4 . O16 . 31.9(16) yes O16 4_655 Y4 . O17 7_665 61.6(12) yes O16 7_665 Y4 . O17 7_665 83.9(19) yes O16 . Y4 . O17 7_665 92.9(17) yes O16 4_655 Y4 . O17 4_655 83.9(19) yes O16 7_665 Y4 . O17 4_655 92.9(17) yes O16 . Y4 . O17 4_655 61.6(12) yes O17 7_665 Y4 . O17 4_655 116.6(4) yes O16 4_655 Y4 . O17 . 92.9(17) yes O16 7_665 Y4 . O17 . 61.6(12) yes O16 . Y4 . O17 . 83.9(19) yes O17 7_665 Y4 . O17 . 116.6(4) yes O17 4_655 Y4 . O17 . 116.6(4) yes O16 4_655 Y4 . O15 7_665 125.0(18) yes O16 7_665 Y4 . O15 7_665 117.9(16) yes O16 . Y4 . O15 7_665 149.6(12) yes O17 7_665 Y4 . O15 7_665 74.7(11) yes O17 4_655 Y4 . O15 7_665 148.7(9) yes O16 4_655 Y4 . O15 4_655 117.9(16) yes O16 7_665 Y4 . O15 4_655 149.6(12) yes O16 . Y4 . O15 4_655 125.0(18) yes O17 7_665 Y4 . O15 4_655 77.5(10) yes O17 4_655 Y4 . O15 4_655 74.7(11) yes O16 4_655 Y4 . O15 . 149.6(12) yes O16 7_665 Y4 . O15 . 125.0(18) yes O16 . Y4 . O15 . 117.9(16) yes O17 7_665 Y4 . O15 . 148.7(9) yes O17 4_655 Y4 . O15 . 77.5(10) yes O17 . Y4 . O15 7_665 77.5(10) yes O17 . Y4 . O15 4_655 148.7(9) yes O15 7_665 Y4 . O15 4_655 80.1(10) yes O17 . Y4 . O15 . 74.7(11) yes O15 7_665 Y4 . O15 . 80.1(10) yes O15 4_655 Y4 . O15 . 80.1(10) yes Ag1 . Ag3 . Ag2 . 63.20(10) yes Ag1 . Ag3 . I6 . 104.22(13) yes Ag2 . Ag3 . I6 . 53.91(10) yes Ag1 . Ag3 . I8 . 54.75(10) yes Ag2 . Ag3 . I8 . 105.69(14) yes I6 . Ag3 . I8 . 106.77(14) yes Ag1 . Ag3 . I5 . 54.64(10) yes Ag2 . Ag3 . I5 . 54.10(10) yes I6 . Ag3 . I5 . 105.80(13) yes I8 . Ag3 . I5 . 106.93(14) yes Ag1 . Ag3 . I3 . 142.61(15) yes Ag2 . Ag3 . I3 . 147.25(15) yes I6 . Ag3 . I3 . 112.72(15) yes I8 . Ag3 . I3 . 106.95(13) yes I5 . Ag3 . I3 . 117.12(16) yes Ag6 . Ag7 . Ag5 . 59.14(10) yes Ag6 . Ag7 . I16 . 54.34(10) yes Ag5 . Ag7 . I16 . 97.79(11) yes Ag6 . Ag7 . I14 . 54.71(10) yes Ag5 . Ag7 . I14 . 55.77(10) yes I16 . Ag7 . I14 . 107.46(13) yes Ag6 . Ag7 . I13 . 103.36(12) yes Ag5 . Ag7 . I13 . 55.26(10) yes I16 . Ag7 . I13 . 100.98(12) yes I14 . Ag7 . I13 . 107.51(14) yes Ag6 . Ag7 . I11 . 142.74(15) yes Ag5 . Ag7 . I11 . 146.15(16) yes I16 . Ag7 . I11 . 116.06(15) yes I14 . Ag7 . I11 . 110.23(14) yes I13 . Ag7 . I11 . 113.90(14) yes Ag2 . Ag4 . I8 . 105.73(14) yes Ag2 . Ag4 . I7 . 54.09(10) yes I8 . Ag4 . I7 . 107.40(14) yes Ag2 . Ag4 . I6 . 54.27(10) yes I8 . Ag4 . I6 . 106.75(14) yes I7 . Ag4 . I6 . 106.00(13) yes Ag2 . Ag4 . I4 . 147.38(15) yes I8 . Ag4 . I4 . 106.70(14) yes I7 . Ag4 . I4 . 111.65(16) yes I6 . Ag4 . I4 . 117.83(17) yes O19 7_565 Y3 . O19 4_665 31.7(15) yes O19 7_565 Y3 . O19 . 31.7(15) yes O19 4_665 Y3 . O19 . 31.7(15) yes O19 7_565 Y3 . O18 4_665 112(2) yes O19 4_665 Y3 . O18 4_665 107.7(19) yes O19 . Y3 . O18 4_665 138.0(12) yes O19 7_565 Y3 . O18 7_565 107.7(19) yes O19 4_665 Y3 . O18 7_565 138.0(12) yes O19 . Y3 . O18 7_565 112(2) yes O18 4_665 Y3 . O18 7_565 97.4(8) yes O19 7_565 Y3 . O18 . 138.0(12) yes O19 4_665 Y3 . O18 . 112(2) yes O19 . Y3 . O18 . 107.7(19) yes O18 4_665 Y3 . O18 . 97.4(8) yes O18 7_565 Y3 . O18 . 97.4(8) yes O19 7_565 Y3 . O20 . 53.0(11) yes O19 4_665 Y3 . O20 . 80(2) yes O19 . Y3 . O20 . 82(2) yes O18 4_665 Y3 . O20 . 77.3(12) yes O18 7_565 Y3 . O20 . 73.5(11) yes O19 7_565 Y3 . O20 7_565 82(2) yes O19 4_665 Y3 . O20 7_565 53.0(11) yes O19 . Y3 . O20 7_565 80(2) yes O18 4_665 Y3 . O20 7_565 73.5(11) yes O18 7_565 Y3 . O20 7_565 168.6(9) yes O19 7_565 Y3 . O20 4_665 80(2) yes O19 4_665 Y3 . O20 4_665 82(2) yes O19 . Y3 . O20 4_665 53.0(11) yes O18 4_665 Y3 . O20 4_665 168.6(9) yes O18 7_565 Y3 . O20 4_665 77.3(12) yes O18 . Y3 . O20 . 168.6(9) yes O18 . Y3 . O20 7_565 77.3(12) yes O20 . Y3 . O20 7_565 110.3(7) yes O18 . Y3 . O20 4_665 73.5(11) yes O20 . Y3 . O20 4_665 110.3(7) yes O20 7_565 Y3 . O20 4_665 110.3(7) yes Y1 . O3 . S3 . 132.8(16) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C27 . H271 . O13 . 130 0.95 2.56 3.25(8) yes #===END