# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Alexander Rothenberger' _publ_contact_author_address ; Inorganic Chemistry University of Karlsruhe Engesserstr. 15 Karlsruhe 76131 GERMANY ; _publ_contact_author_email ROTHENBERGER@CHEMIE.UNI-KARLSRUHE.DE _publ_section_title ; Reactions of P/S-containing proligands with coinage metal salts: a new route to polynuclear complexes with unusual structural types ; loop_ _publ_author_name 'Alexander Rothenberger' 'R. Ahrichs' 'Christopher E. Anson' 'C. Schrodt' 'Maryam Shafaei-Fallah' ; Weifeng Shi ; data_1 _database_code_depnum_ccdc_archive 'CCDC 283238' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C130 H138 Ag4 O8 P10 S4' _chemical_formula_weight 2697.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.1473(9) _cell_length_b 20.5188(4) _cell_length_c 26.3469(10) _cell_angle_alpha 90.00 _cell_angle_beta 113.361(3) _cell_angle_gamma 90.00 _cell_volume 12480.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 106847 _cell_measurement_theta_min 2.75 _cell_measurement_theta_max 54.39 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.436 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5536 _exptl_absorpt_coefficient_mu 0.869 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'stoe ipds 2' _diffrn_measurement_method rotation _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 48861 _diffrn_reflns_av_R_equivalents 0.0361 _diffrn_reflns_av_sigmaI/netI 0.0267 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 27.86 _reflns_number_total 13531 _reflns_number_gt 11084 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'stoe x-area' _computing_cell_refinement 'stoe x-area' _computing_data_reduction 'stoe x-area' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. SQUEEZE RESULTS (APPEND TO CIF) #loop_ #_platon_squeeze_void_nr #_platon_squeeze_void_average_x #_platon_squeeze_void_average_y #_platon_squeeze_void_average_z #_platon_squeeze_void_volume #_platon_squeeze_void_count_electrons 1 0.702 0.086 0.077 164.7 38.7 2 0.298 0.086 0.423 164.6 38.5 3 0.702 -0.086 0.577 164.6 38.3 4 0.298 -0.086 0.923 164.7 38.5 5 0.052 0.071 0.533 27.8 0.4 6 0.948 0.071 0.967 27.5 0.2 7 0.202 0.414 0.577 164.6 38.3 8 0.798 0.414 0.923 164.7 38.5 9 0.552 0.429 0.033 27.1 0.3 10 0.448 0.429 0.467 27.0 0.5 11 0.202 0.586 0.077 164.7 38.7 12 0.798 0.586 0.423 164.6 38.5 13 0.554 0.573 0.534 27.0 0.4 14 0.446 0.573 0.966 26.7 0.2 15 0.054 0.927 0.034 26.4 0.3 16 0.946 0.927 0.466 26.2 0.5 ; _platon_squeeze_details ; squeeze correction for disordered overlay of diethylether (42e) and thf (40e) in asymmetric unit. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+10.7332P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000160(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 13531 _refine_ls_number_parameters 655 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0457 _refine_ls_R_factor_gt 0.0378 _refine_ls_wR_factor_ref 0.1050 _refine_ls_wR_factor_gt 0.1016 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.5000 0.400087(14) 0.7500 0.03494(8) Uani 1 2 d S . . Ag2 Ag 0.559016(8) 0.267809(10) 0.688557(8) 0.03344(7) Uani 1 1 d . . . Ag3 Ag 0.5000 0.136746(14) 0.7500 0.03368(8) Uani 1 2 d S . . P1 P 0.38988(3) 0.25973(3) 0.66241(3) 0.02998(14) Uani 1 1 d . . . P2 P 0.50204(3) 0.46388(3) 0.66774(3) 0.03496(15) Uani 1 1 d . . . P3 P 0.55141(3) 0.35176(3) 0.61649(3) 0.03245(14) Uani 1 1 d . . . P4 P 0.62741(3) 0.17592(4) 0.69343(3) 0.03972(16) Uani 1 1 d . . . P5 P 0.58368(3) 0.06923(4) 0.75107(3) 0.03873(16) Uani 1 1 d . . . S1 S 0.40683(3) 0.33193(3) 0.72071(3) 0.03299(13) Uani 1 1 d . . . S2 S 0.46048(3) 0.20937(3) 0.66264(3) 0.03196(13) Uani 1 1 d . . . O1 O 0.34389(8) 0.21428(9) 0.66451(8) 0.0364(4) Uani 1 1 d . . . O2 O 0.29570(10) 0.38447(11) 0.43889(8) 0.0536(6) Uani 1 1 d . . . C1 C 0.36106(10) 0.30022(13) 0.59539(10) 0.0325(5) Uani 1 1 d . . . C2 C 0.33751(11) 0.26038(14) 0.54848(11) 0.0362(6) Uani 1 1 d . . . H2A H 0.3371 0.2145 0.5531 0.043 Uiso 1 1 calc R . . C3 C 0.31472(11) 0.28638(15) 0.49547(11) 0.0388(6) Uani 1 1 d . . . H3A H 0.2990 0.2587 0.4641 0.047 Uiso 1 1 calc R . . C4 C 0.31533(11) 0.35349(15) 0.48905(11) 0.0406(6) Uani 1 1 d . . . C5 C 0.33645(12) 0.39391(15) 0.53512(12) 0.0424(6) Uani 1 1 d . . . H5A H 0.3352 0.4399 0.5304 0.051 Uiso 1 1 calc R . . C6 C 0.35936(11) 0.36742(13) 0.58793(11) 0.0372(6) Uani 1 1 d . . . H6A H 0.3740 0.3954 0.6192 0.045 Uiso 1 1 calc R . . C7 C 0.28268(14) 0.34519(18) 0.39040(12) 0.0530(8) Uani 1 1 d . . . H7A H 0.2691 0.3732 0.3576 0.079 Uiso 1 1 calc R . . H7B H 0.2524 0.3136 0.3876 0.079 Uiso 1 1 calc R . . H7C H 0.3176 0.3219 0.3928 0.079 Uiso 1 1 calc R . . C8 C 0.44152(13) 0.52151(15) 0.63709(13) 0.0434(6) Uani 1 1 d . . . C9 C 0.4198(3) 0.5497(3) 0.6724(2) 0.111(2) Uani 1 1 d . . . H9A H 0.4368 0.5396 0.7107 0.133 Uiso 1 1 calc R . . C10 C 0.3739(3) 0.5923(3) 0.6527(3) 0.159(4) Uani 1 1 d . . . H10A H 0.3599 0.6119 0.6777 0.190 Uiso 1 1 calc R . . C11 C 0.3481(2) 0.6071(2) 0.5975(2) 0.0950(18) Uani 1 1 d . . . H11A H 0.3158 0.6357 0.5844 0.114 Uiso 1 1 calc R . . C12 C 0.36879(14) 0.58065(17) 0.56167(16) 0.0549(8) Uani 1 1 d . . . H12A H 0.3514 0.5911 0.5234 0.066 Uiso 1 1 calc R . . C13 C 0.41566(12) 0.53820(15) 0.58149(13) 0.0452(7) Uani 1 1 d . . . H13A H 0.4304 0.5202 0.5564 0.054 Uiso 1 1 calc R . . C14 C 0.56622(13) 0.51599(15) 0.68486(11) 0.0407(6) Uani 1 1 d . . . C15 C 0.61891(14) 0.49278(17) 0.72376(13) 0.0510(7) Uani 1 1 d . . . H15A H 0.6204 0.4515 0.7406 0.061 Uiso 1 1 calc R . . C16 C 0.66906(15) 0.52957(19) 0.73802(15) 0.0599(9) Uani 1 1 d . . . H16A H 0.7050 0.5123 0.7629 0.072 Uiso 1 1 calc R . . C17 C 0.66684(15) 0.59105(18) 0.71623(15) 0.0579(9) Uani 1 1 d . . . H17A H 0.7008 0.6170 0.7273 0.069 Uiso 1 1 calc R . . C18 C 0.61467(15) 0.61479(17) 0.67795(15) 0.0553(8) Uani 1 1 d . . . H18A H 0.6132 0.6569 0.6624 0.066 Uiso 1 1 calc R . . C19 C 0.56444(14) 0.57730(16) 0.66214(13) 0.0475(7) Uani 1 1 d . . . H19A H 0.5289 0.5938 0.6358 0.057 Uiso 1 1 calc R . . C20 C 0.49889(11) 0.41933(14) 0.60562(11) 0.0363(6) Uani 1 1 d . . . H20A H 0.5047 0.4512 0.5801 0.044 Uiso 1 1 calc R . . H20B H 0.4594 0.4013 0.5868 0.044 Uiso 1 1 calc R . . C21 C 0.61873(12) 0.39339(14) 0.62499(13) 0.0414(6) Uani 1 1 d . . . C22 C 0.66981(14) 0.37181(18) 0.66713(18) 0.0663(11) Uani 1 1 d . . . H22A H 0.6687 0.3361 0.6896 0.080 Uiso 1 1 calc R . . C23 C 0.72263(16) 0.4023(2) 0.6766(2) 0.0934(17) Uani 1 1 d . . . H23A H 0.7572 0.3874 0.7054 0.112 Uiso 1 1 calc R . . C24 C 0.72416(17) 0.4538(2) 0.6439(2) 0.0809(13) Uani 1 1 d . . . H24A H 0.7600 0.4744 0.6502 0.097 Uiso 1 1 calc R . . C25 C 0.67414(18) 0.47601(19) 0.60217(17) 0.0638(10) Uani 1 1 d . . . H25A H 0.6758 0.5115 0.5796 0.077 Uiso 1 1 calc R . . C26 C 0.62094(14) 0.44634(16) 0.59293(13) 0.0489(7) Uani 1 1 d . . . H26A H 0.5864 0.4624 0.5648 0.059 Uiso 1 1 calc R . . C27 C 0.52399(12) 0.32058(14) 0.54530(11) 0.0379(6) Uani 1 1 d . . . C28 C 0.46943(13) 0.29284(19) 0.52352(13) 0.0541(8) Uani 1 1 d . . . H28A H 0.4471 0.2910 0.5453 0.065 Uiso 1 1 calc R . . C29 C 0.44668(16) 0.2676(2) 0.47008(15) 0.0646(10) Uani 1 1 d . . . H29A H 0.4090 0.2489 0.4557 0.078 Uiso 1 1 calc R . . C30 C 0.4786(2) 0.26951(18) 0.43804(14) 0.0641(10) Uani 1 1 d . . . H30A H 0.4632 0.2525 0.4015 0.077 Uiso 1 1 calc R . . C31 C 0.5328(2) 0.2962(2) 0.45942(17) 0.0773(13) Uani 1 1 d . . . H31A H 0.5552 0.2976 0.4376 0.093 Uiso 1 1 calc R . . C32 C 0.55552(17) 0.32141(19) 0.51259(15) 0.0624(10) Uani 1 1 d . . . H32A H 0.5934 0.3395 0.5268 0.075 Uiso 1 1 calc R . . C33 C 0.61857(13) 0.02379(16) 0.81630(14) 0.0487(7) Uani 1 1 d . . . C34 C 0.61084(16) -0.04303(18) 0.82010(18) 0.0675(10) Uani 1 1 d . . . H34A H 0.5883 -0.0671 0.7879 0.081 Uiso 1 1 calc R . . C35 C 0.6360(2) -0.0745(2) 0.8708(2) 0.0900(16) Uani 1 1 d . . . H35A H 0.6301 -0.1199 0.8731 0.108 Uiso 1 1 calc R . . C36 C 0.6694(2) -0.0407(2) 0.9178(2) 0.0893(15) Uani 1 1 d . . . H36A H 0.6871 -0.0627 0.9521 0.107 Uiso 1 1 calc R . . C37 C 0.67674(17) 0.0256(2) 0.91446(16) 0.0694(10) Uani 1 1 d . . . H37A H 0.6994 0.0493 0.9468 0.083 Uiso 1 1 calc R . . C38 C 0.65118(14) 0.05783(17) 0.86414(14) 0.0512(7) Uani 1 1 d . . . H38A H 0.6561 0.1036 0.8625 0.061 Uiso 1 1 calc R . . C39 C 0.56919(16) 0.00529(18) 0.69906(16) 0.0592(9) Uani 1 1 d . . . C40 C 0.5132(2) -0.0001(2) 0.65906(17) 0.0802(13) Uani 1 1 d . . . H40A H 0.4845 0.0300 0.6589 0.096 Uiso 1 1 calc R . . C41 C 0.4984(3) -0.0492(4) 0.6189(3) 0.134(3) Uani 1 1 d . . . H41A H 0.4599 -0.0530 0.5919 0.160 Uiso 1 1 calc R . . C42 C 0.5410(4) -0.0920(3) 0.6193(3) 0.148(4) Uani 1 1 d . . . H42A H 0.5317 -0.1254 0.5921 0.178 Uiso 1 1 calc R . . C43 C 0.5972(4) -0.0872(3) 0.6588(4) 0.132(3) Uani 1 1 d . . . H43A H 0.6260 -0.1168 0.6583 0.158 Uiso 1 1 calc R . . C44 C 0.6114(2) -0.0387(2) 0.6992(2) 0.0871(15) Uani 1 1 d . . . H44A H 0.6497 -0.0357 0.7266 0.105 Uiso 1 1 calc R . . C45 C 0.64646(11) 0.11344(14) 0.74807(12) 0.0380(6) Uani 1 1 d . . . H45A H 0.6678 0.1346 0.7842 0.046 Uiso 1 1 calc R . . H45B H 0.6729 0.0815 0.7421 0.046 Uiso 1 1 calc R . . C46 C 0.70011(13) 0.20532(17) 0.70568(14) 0.0488(7) Uani 1 1 d . . . C47 C 0.72289(19) 0.2049(2) 0.66519(19) 0.0750(12) Uani 1 1 d . . . H47A H 0.7006 0.1867 0.6299 0.090 Uiso 1 1 calc R . . C48 C 0.7763(2) 0.2300(3) 0.6750(2) 0.0910(16) Uani 1 1 d . . . H48A H 0.7909 0.2292 0.6468 0.109 Uiso 1 1 calc R . . C49 C 0.80906(19) 0.2564(2) 0.7257(3) 0.0869(16) Uani 1 1 d . . . H49A H 0.8462 0.2739 0.7324 0.104 Uiso 1 1 calc R . . C50 C 0.78803(16) 0.2578(2) 0.7680(2) 0.0687(11) Uani 1 1 d . . . H50A H 0.8110 0.2754 0.8033 0.082 Uiso 1 1 calc R . . C51 C 0.73308(13) 0.23304(15) 0.75701(16) 0.0503(8) Uani 1 1 d . . . H51A H 0.7178 0.2350 0.7847 0.060 Uiso 1 1 calc R . . C52 C 0.60527(18) 0.12873(18) 0.62940(14) 0.0598(9) Uani 1 1 d . . . C53 C 0.6376(2) 0.0773(2) 0.62237(17) 0.0842(14) Uani 1 1 d . . . H53A H 0.6736 0.0662 0.6512 0.101 Uiso 1 1 calc R . . C54 C 0.6175(3) 0.0421(3) 0.5733(2) 0.139(3) Uani 1 1 d . . . H54A H 0.6388 0.0054 0.5697 0.167 Uiso 1 1 calc R . . C55 C 0.5683(4) 0.0595(4) 0.5306(2) 0.197(5) Uani 1 1 d . . . H55A H 0.5556 0.0360 0.4968 0.237 Uiso 1 1 calc R . . C56 C 0.5364(4) 0.1113(3) 0.5362(2) 0.184(5) Uani 1 1 d . . . H56A H 0.5020 0.1240 0.5060 0.221 Uiso 1 1 calc R . . C57 C 0.5544(2) 0.1455(2) 0.58598(17) 0.0994(19) Uani 1 1 d . . . H57A H 0.5315 0.1803 0.5900 0.119 Uiso 1 1 calc R . . C62 C 0.1448(6) 0.6804(8) 0.5007(6) 0.129(4) Uiso 0.50 1 d P . . C63 C 0.1791(10) 0.7253(10) 0.4758(9) 0.171(7) Uiso 0.50 1 d P . . O4 O 0.2316(6) 0.7115(6) 0.4724(5) 0.170(4) Uiso 0.50 1 d P . . C64 C 0.2709(5) 0.7639(5) 0.4861(4) 0.081(2) Uiso 0.50 1 d P . . C65 C 0.3159(6) 0.7560(7) 0.4839(6) 0.106(3) Uiso 0.50 1 d P . . O6 O 1.0206(11) 0.2565(11) 0.7143(10) 0.274(9) Uiso 0.50 1 d P . . C66 C 0.9443(7) 0.2925(8) 0.7196(6) 0.123(4) Uiso 0.50 1 d P . . C67 C 1.0048(10) 0.3106(10) 0.7263(8) 0.174(7) Uiso 0.50 1 d P . . C68 C 0.9590(10) 0.2589(11) 0.6912(9) 0.166(7) Uiso 0.50 1 d P . . C69 C 1.0210(12) 0.2071(12) 0.7638(14) 0.238(12) Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.03926(15) 0.03057(16) 0.04179(15) 0.000 0.02330(12) 0.000 Ag2 0.03381(11) 0.03199(12) 0.03713(11) 0.00170(7) 0.01685(8) 0.00006(7) Ag3 0.03113(13) 0.03305(16) 0.03943(15) 0.000 0.01673(11) 0.000 P1 0.0282(3) 0.0299(4) 0.0335(3) -0.0008(2) 0.0141(2) -0.0012(2) P2 0.0397(3) 0.0322(4) 0.0400(3) 0.0016(3) 0.0232(3) -0.0006(3) P3 0.0315(3) 0.0324(4) 0.0373(3) 0.0024(3) 0.0176(3) -0.0009(3) P4 0.0429(4) 0.0383(4) 0.0426(4) 0.0015(3) 0.0219(3) 0.0077(3) P5 0.0363(3) 0.0344(4) 0.0484(4) -0.0030(3) 0.0199(3) 0.0032(3) S1 0.0343(3) 0.0322(3) 0.0351(3) -0.0026(2) 0.0165(2) 0.0005(2) S2 0.0309(3) 0.0304(3) 0.0364(3) -0.0008(2) 0.0153(2) 0.0011(2) O1 0.0325(9) 0.0369(11) 0.0427(10) -0.0012(8) 0.0179(8) -0.0058(7) O2 0.0606(13) 0.0508(14) 0.0371(10) 0.0091(9) 0.0064(9) -0.0140(11) C1 0.0278(11) 0.0340(14) 0.0364(12) 0.0001(10) 0.0135(10) 0.0005(10) C2 0.0361(13) 0.0349(15) 0.0390(13) -0.0003(11) 0.0163(11) -0.0031(10) C3 0.0360(13) 0.0436(16) 0.0349(13) -0.0006(11) 0.0119(11) -0.0073(11) C4 0.0344(13) 0.0460(17) 0.0363(13) 0.0079(11) 0.0087(11) -0.0041(11) C5 0.0436(14) 0.0346(16) 0.0438(15) 0.0056(11) 0.0119(12) -0.0046(12) C6 0.0344(12) 0.0335(15) 0.0427(14) -0.0025(11) 0.0141(11) -0.0031(10) C7 0.0475(16) 0.069(2) 0.0362(14) 0.0043(14) 0.0099(12) -0.0147(15) C8 0.0503(15) 0.0375(16) 0.0544(17) 0.0073(12) 0.0334(14) 0.0043(12) C9 0.171(5) 0.116(4) 0.088(3) 0.056(3) 0.096(4) 0.102(4) C10 0.244(8) 0.169(6) 0.137(5) 0.098(5) 0.154(6) 0.165(6) C11 0.110(3) 0.093(3) 0.123(4) 0.060(3) 0.089(3) 0.064(3) C12 0.0515(17) 0.0427(19) 0.074(2) 0.0106(16) 0.0282(16) 0.0063(14) C13 0.0426(15) 0.0396(17) 0.0560(17) 0.0002(13) 0.0223(13) 0.0034(12) C14 0.0504(15) 0.0374(16) 0.0428(14) -0.0007(11) 0.0274(13) -0.0058(12) C15 0.0537(17) 0.0487(19) 0.0518(17) 0.0089(14) 0.0222(14) -0.0129(14) C16 0.0495(18) 0.065(2) 0.060(2) 0.0125(17) 0.0166(15) -0.0120(16) C17 0.0573(19) 0.056(2) 0.063(2) -0.0034(16) 0.0257(16) -0.0245(16) C18 0.061(2) 0.0437(19) 0.066(2) 0.0029(15) 0.0306(17) -0.0123(15) C19 0.0531(17) 0.0391(17) 0.0558(17) 0.0013(13) 0.0273(14) -0.0059(13) C20 0.0380(13) 0.0383(15) 0.0354(13) 0.0042(11) 0.0178(11) 0.0052(11) C21 0.0402(14) 0.0347(16) 0.0557(17) 0.0017(12) 0.0256(13) -0.0021(11) C22 0.0379(16) 0.048(2) 0.107(3) 0.0195(19) 0.0223(18) -0.0047(14) C23 0.0377(18) 0.056(3) 0.166(5) 0.027(3) 0.019(2) -0.0061(16) C24 0.049(2) 0.061(3) 0.140(4) 0.007(3) 0.045(2) -0.0135(18) C25 0.082(3) 0.051(2) 0.078(2) -0.0028(18) 0.053(2) -0.0216(18) C26 0.0558(17) 0.0470(18) 0.0527(17) -0.0022(14) 0.0308(14) -0.0092(14) C27 0.0445(14) 0.0343(15) 0.0396(13) 0.0036(11) 0.0217(11) 0.0060(11) C28 0.0384(15) 0.079(2) 0.0438(16) -0.0144(16) 0.0151(13) 0.0021(15) C29 0.0465(18) 0.090(3) 0.0488(18) -0.0198(18) 0.0096(15) 0.0072(17) C30 0.096(3) 0.058(2) 0.0390(17) -0.0038(14) 0.0281(18) 0.012(2) C31 0.119(4) 0.068(3) 0.074(3) -0.025(2) 0.070(3) -0.031(3) C32 0.080(2) 0.060(2) 0.070(2) -0.0207(17) 0.054(2) -0.0217(18) C33 0.0394(14) 0.0399(17) 0.070(2) 0.0100(14) 0.0256(14) 0.0064(12) C34 0.058(2) 0.044(2) 0.093(3) 0.0169(19) 0.0214(19) 0.0001(16) C35 0.074(3) 0.060(3) 0.117(4) 0.045(3) 0.017(3) 0.000(2) C36 0.081(3) 0.081(3) 0.088(3) 0.045(3) 0.014(2) -0.002(2) C37 0.067(2) 0.075(3) 0.064(2) 0.0201(19) 0.0226(18) 0.003(2) C38 0.0533(17) 0.0468(19) 0.0582(18) 0.0111(14) 0.0272(15) 0.0065(14) C39 0.068(2) 0.048(2) 0.077(2) -0.0196(17) 0.0457(19) -0.0080(16) C40 0.086(3) 0.095(3) 0.075(3) -0.041(2) 0.049(2) -0.030(2) C41 0.162(6) 0.154(6) 0.124(5) -0.092(5) 0.098(5) -0.082(5) C42 0.239(9) 0.099(5) 0.178(7) -0.092(5) 0.159(7) -0.080(6) C43 0.215(8) 0.057(3) 0.212(8) -0.039(4) 0.178(7) -0.014(4) C44 0.110(4) 0.048(2) 0.140(4) -0.019(2) 0.089(3) 0.001(2) C45 0.0337(12) 0.0369(15) 0.0458(14) 0.0008(11) 0.0184(11) 0.0058(11) C46 0.0495(16) 0.0494(19) 0.0598(19) 0.0101(14) 0.0347(15) 0.0118(14) C47 0.078(3) 0.091(3) 0.084(3) 0.010(2) 0.061(2) 0.016(2) C48 0.084(3) 0.113(4) 0.112(4) 0.005(3) 0.077(3) 0.002(3) C49 0.061(2) 0.068(3) 0.164(5) 0.016(3) 0.078(3) 0.002(2) C50 0.0441(18) 0.057(2) 0.109(3) 0.006(2) 0.035(2) 0.0019(16) C51 0.0424(15) 0.0416(18) 0.076(2) 0.0084(15) 0.0330(16) 0.0034(12) C52 0.082(2) 0.047(2) 0.0507(18) -0.0011(14) 0.0260(17) 0.0190(17) C53 0.117(4) 0.074(3) 0.058(2) -0.009(2) 0.030(2) 0.034(3) C54 0.198(7) 0.113(5) 0.071(3) -0.028(3) 0.016(4) 0.086(5) C55 0.304(11) 0.131(6) 0.074(4) -0.041(4) -0.015(5) 0.124(7) C56 0.250(9) 0.122(5) 0.076(4) -0.050(4) -0.047(4) 0.104(6) C57 0.134(4) 0.067(3) 0.059(2) -0.018(2) -0.003(3) 0.043(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 P2 2.5497(7) . ? Ag1 P2 2.5499(7) 2_656 ? Ag1 S1 2.5704(7) . ? Ag1 S1 2.5704(7) 2_656 ? Ag2 P3 2.5142(7) . ? Ag2 P4 2.5208(7) . ? Ag2 S1 2.5603(7) 2_656 ? Ag2 S2 2.5889(6) . ? Ag3 P5 2.5102(7) 2_656 ? Ag3 P5 2.5103(7) . ? Ag3 S2 2.5870(7) . ? Ag3 S2 2.5871(7) 2_656 ? P1 O1 1.5038(18) . ? P1 C1 1.822(3) . ? P1 S2 2.0521(9) . ? P1 S1 2.0533(9) . ? P2 C14 1.837(3) . ? P2 C8 1.842(3) . ? P2 C20 1.849(3) . ? P3 C21 1.829(3) . ? P3 C27 1.838(3) . ? P3 C20 1.857(3) . ? P4 C46 1.828(3) . ? P4 C52 1.830(4) . ? P4 C45 1.844(3) . ? P5 C39 1.826(3) . ? P5 C33 1.843(3) . ? P5 C45 1.849(3) . ? S1 Ag2 2.5603(7) 2_656 ? O2 C4 1.370(3) . ? O2 C7 1.434(4) . ? C1 C6 1.391(4) . ? C1 C2 1.402(4) . ? C2 C3 1.389(4) . ? C3 C4 1.388(4) . ? C4 C5 1.390(4) . ? C5 C6 1.388(4) . ? C8 C9 1.378(5) . ? C8 C13 1.389(4) . ? C9 C10 1.376(6) . ? C10 C11 1.369(7) . ? C11 C12 1.359(5) . ? C12 C13 1.390(4) . ? C14 C19 1.386(4) . ? C14 C15 1.398(4) . ? C15 C16 1.388(4) . ? C16 C17 1.378(5) . ? C17 C18 1.388(5) . ? C18 C19 1.394(4) . ? C21 C26 1.391(4) . ? C21 C22 1.396(5) . ? C22 C23 1.398(5) . ? C23 C24 1.374(6) . ? C24 C25 1.379(6) . ? C25 C26 1.401(5) . ? C27 C28 1.382(4) . ? C27 C32 1.383(4) . ? C28 C29 1.393(4) . ? C29 C30 1.378(5) . ? C30 C31 1.366(6) . ? C31 C32 1.386(5) . ? C33 C38 1.389(5) . ? C33 C34 1.394(5) . ? C34 C35 1.390(6) . ? C35 C36 1.376(7) . ? C36 C37 1.380(6) . ? C37 C38 1.390(5) . ? C39 C40 1.389(6) . ? C39 C44 1.393(5) . ? C40 C41 1.401(6) . ? C41 C42 1.381(11) . ? C42 C43 1.386(11) . ? C43 C44 1.395(8) . ? C46 C51 1.397(5) . ? C46 C47 1.397(4) . ? C47 C48 1.365(6) . ? C48 C49 1.371(8) . ? C49 C50 1.410(7) . ? C50 C51 1.391(5) . ? C52 C57 1.379(6) . ? C52 C53 1.388(5) . ? C53 C54 1.391(6) . ? C54 C55 1.349(9) . ? C55 C56 1.373(8) . ? C56 C57 1.395(6) . ? C62 C63 1.57(2) . ? C62 C65 1.59(2) 7_566 ? C63 C65 1.09(2) 7_566 ? C63 C64 1.28(2) 7_566 ? C63 O4 1.39(2) . ? O4 C64 1.228(14) 7_566 ? O4 C64 1.407(15) . ? C64 C65 1.168(15) . ? C64 O4 1.228(14) 7_566 ? C64 C63 1.28(2) 7_566 ? C64 C64 1.60(2) 7_566 ? C65 C63 1.09(2) 7_566 ? C65 C62 1.59(2) 7_566 ? O6 C67 1.26(3) . ? O6 C68 1.42(3) . ? O6 C69 1.65(4) . ? O6 C69 1.71(4) 2_756 ? O6 C66 1.77(3) 2_756 ? C66 C68 1.18(2) . ? C66 C67 1.51(3) . ? C66 C67 1.54(2) 2_756 ? C66 O6 1.77(3) 2_756 ? C66 C69 1.93(3) 2_756 ? C67 C67 1.36(4) 2_756 ? C67 C66 1.54(2) 2_756 ? C67 C68 1.57(3) . ? C68 C69 1.52(3) 2_756 ? C69 C69 1.02(6) 2_756 ? C69 C68 1.52(3) 2_756 ? C69 O6 1.71(4) 2_756 ? C69 C66 1.93(3) 2_756 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Ag1 P2 118.23(3) . 2_656 ? P2 Ag1 S1 110.32(2) . . ? P2 Ag1 S1 102.20(2) 2_656 . ? P2 Ag1 S1 102.20(2) . 2_656 ? P2 Ag1 S1 110.32(2) 2_656 2_656 ? S1 Ag1 S1 114.07(3) . 2_656 ? P3 Ag2 P4 113.39(2) . . ? P3 Ag2 S1 104.48(2) . 2_656 ? P4 Ag2 S1 111.55(2) . 2_656 ? P3 Ag2 S2 109.87(2) . . ? P4 Ag2 S2 103.26(2) . . ? S1 Ag2 S2 114.58(2) 2_656 . ? P5 Ag3 P5 113.01(4) 2_656 . ? P5 Ag3 S2 106.46(2) 2_656 . ? P5 Ag3 S2 110.64(2) . . ? P5 Ag3 S2 110.63(2) 2_656 2_656 ? P5 Ag3 S2 106.46(2) . 2_656 ? S2 Ag3 S2 109.65(3) . 2_656 ? O1 P1 C1 107.60(11) . . ? O1 P1 S2 111.39(8) . . ? C1 P1 S2 104.10(8) . . ? O1 P1 S1 110.76(8) . . ? C1 P1 S1 106.31(9) . . ? S2 P1 S1 116.00(4) . . ? C14 P2 C8 103.11(14) . . ? C14 P2 C20 103.31(12) . . ? C8 P2 C20 101.04(13) . . ? C14 P2 Ag1 113.70(9) . . ? C8 P2 Ag1 114.24(9) . . ? C20 P2 Ag1 119.37(9) . . ? C21 P3 C27 104.02(13) . . ? C21 P3 C20 103.73(13) . . ? C27 P3 C20 98.42(12) . . ? C21 P3 Ag2 115.97(10) . . ? C27 P3 Ag2 114.69(9) . . ? C20 P3 Ag2 117.67(8) . . ? C46 P4 C52 104.76(17) . . ? C46 P4 C45 99.18(13) . . ? C52 P4 C45 104.00(15) . . ? C46 P4 Ag2 112.11(11) . . ? C52 P4 Ag2 113.38(12) . . ? C45 P4 Ag2 121.38(9) . . ? C39 P5 C33 102.46(17) . . ? C39 P5 C45 103.89(14) . . ? C33 P5 C45 100.91(13) . . ? C39 P5 Ag3 118.10(13) . . ? C33 P5 Ag3 112.12(10) . . ? C45 P5 Ag3 117.06(9) . . ? P1 S1 Ag2 102.77(3) . 2_656 ? P1 S1 Ag1 120.75(3) . . ? Ag2 S1 Ag1 94.06(2) 2_656 . ? P1 S2 Ag3 108.62(3) . . ? P1 S2 Ag2 120.27(3) . . ? Ag3 S2 Ag2 92.42(2) . . ? C4 O2 C7 117.8(3) . . ? C6 C1 C2 118.4(2) . . ? C6 C1 P1 124.5(2) . . ? C2 C1 P1 117.1(2) . . ? C3 C2 C1 121.6(3) . . ? C4 C3 C2 118.9(3) . . ? O2 C4 C3 124.1(3) . . ? O2 C4 C5 115.6(3) . . ? C3 C4 C5 120.3(3) . . ? C6 C5 C4 120.3(3) . . ? C5 C6 C1 120.4(3) . . ? C9 C8 C13 117.6(3) . . ? C9 C8 P2 116.9(3) . . ? C13 C8 P2 125.5(2) . . ? C10 C9 C8 120.6(4) . . ? C11 C10 C9 121.0(4) . . ? C12 C11 C10 119.9(4) . . ? C11 C12 C13 119.3(4) . . ? C8 C13 C12 121.5(3) . . ? C19 C14 C15 119.0(3) . . ? C19 C14 P2 123.2(2) . . ? C15 C14 P2 117.8(2) . . ? C16 C15 C14 120.6(3) . . ? C17 C16 C15 120.2(3) . . ? C16 C17 C18 119.7(3) . . ? C17 C18 C19 120.4(3) . . ? C14 C19 C18 120.1(3) . . ? P2 C20 P3 117.03(14) . . ? C26 C21 C22 119.0(3) . . ? C26 C21 P3 123.3(2) . . ? C22 C21 P3 117.7(2) . . ? C21 C22 C23 120.7(4) . . ? C24 C23 C22 119.5(4) . . ? C23 C24 C25 120.7(3) . . ? C24 C25 C26 120.1(3) . . ? C21 C26 C25 120.0(3) . . ? C28 C27 C32 117.8(3) . . ? C28 C27 P3 118.4(2) . . ? C32 C27 P3 123.8(2) . . ? C27 C28 C29 121.0(3) . . ? C30 C29 C28 120.2(4) . . ? C31 C30 C29 119.2(3) . . ? C30 C31 C32 120.7(3) . . ? C27 C32 C31 121.1(3) . . ? C38 C33 C34 118.6(3) . . ? C38 C33 P5 118.9(2) . . ? C34 C33 P5 122.4(3) . . ? C35 C34 C33 120.2(4) . . ? C36 C35 C34 120.9(4) . . ? C35 C36 C37 119.3(4) . . ? C36 C37 C38 120.4(4) . . ? C33 C38 C37 120.6(3) . . ? C40 C39 C44 119.5(4) . . ? C40 C39 P5 117.9(3) . . ? C44 C39 P5 122.6(3) . . ? C39 C40 C41 121.1(5) . . ? C42 C41 C40 118.6(7) . . ? C41 C42 C43 121.1(5) . . ? C42 C43 C44 120.0(6) . . ? C39 C44 C43 119.7(6) . . ? P4 C45 P5 114.36(14) . . ? C51 C46 C47 118.4(3) . . ? C51 C46 P4 118.3(2) . . ? C47 C46 P4 123.2(3) . . ? C48 C47 C46 121.6(5) . . ? C47 C48 C49 120.0(4) . . ? C48 C49 C50 120.6(4) . . ? C51 C50 C49 118.8(4) . . ? C50 C51 C46 120.6(3) . . ? C57 C52 C53 118.6(4) . . ? C57 C52 P4 118.4(3) . . ? C53 C52 P4 123.0(3) . . ? C52 C53 C54 120.2(5) . . ? C55 C54 C53 120.8(5) . . ? C54 C55 C56 119.8(5) . . ? C55 C56 C57 120.3(5) . . ? C52 C57 C56 120.2(4) . . ? C63 C62 C65 40.3(9) . 7_566 ? C65 C63 C64 58.4(14) 7_566 7_566 ? C65 C63 O4 113(2) 7_566 . ? C64 C63 O4 54.6(11) 7_566 . ? C65 C63 C62 70.7(16) 7_566 . ? C64 C63 C62 107.7(17) 7_566 . ? O4 C63 C62 126.8(17) . . ? C64 O4 C63 58.2(11) 7_566 . ? C64 O4 C64 74.7(11) 7_566 . ? C63 O4 C64 114.5(15) . . ? C65 C64 O4 119.6(13) . 7_566 ? C65 C64 C63 52.5(11) . 7_566 ? O4 C64 C63 67.1(12) 7_566 7_566 ? C65 C64 O4 118.4(13) . . ? O4 C64 O4 105.3(11) 7_566 . ? C63 C64 O4 134.7(14) 7_566 . ? C65 C64 C64 142.7(14) . 7_566 ? O4 C64 C64 57.7(9) 7_566 7_566 ? C63 C64 C64 108.6(15) 7_566 7_566 ? O4 C64 C64 47.6(7) . 7_566 ? C63 C65 C64 69.1(15) 7_566 . ? C63 C65 C62 69.1(14) 7_566 7_566 ? C64 C65 C62 112.9(13) . 7_566 ? C67 O6 C68 71.3(19) . . ? C67 O6 C69 104(2) . . ? C68 O6 C69 91(2) . . ? C67 O6 C69 98(2) . 2_756 ? C68 O6 C69 57.1(14) . 2_756 ? C69 O6 C69 35(2) . 2_756 ? C67 O6 C66 58.0(16) . 2_756 ? C68 O6 C66 116.1(19) . 2_756 ? C69 O6 C66 68.5(14) . 2_756 ? C69 O6 C66 92.8(18) 2_756 2_756 ? C68 C66 C67 70.2(15) . . ? C68 C66 C67 111.9(18) . 2_756 ? C67 C66 C67 53.2(14) . 2_756 ? C68 C66 O6 102.7(16) . 2_756 ? C67 C66 O6 84.3(13) . 2_756 ? C67 C66 O6 44.0(10) 2_756 2_756 ? C68 C66 C69 52.0(16) . 2_756 ? C67 C66 C69 81.5(14) . 2_756 ? C67 C66 C69 82.7(14) 2_756 2_756 ? O6 C66 C69 52.7(12) 2_756 2_756 ? O6 C67 C67 114.7(16) . 2_756 ? O6 C67 C66 99(2) . . ? C67 C67 C66 64.5(17) 2_756 . ? O6 C67 C66 77.9(19) . 2_756 ? C67 C67 C66 62.3(16) 2_756 2_756 ? C66 C67 C66 118.7(15) . 2_756 ? O6 C67 C68 59.2(15) . . ? C67 C67 C68 100.6(19) 2_756 . ? C66 C67 C68 45.0(11) . . ? C66 C67 C68 122.0(17) 2_756 . ? C66 C68 O6 108(2) . . ? C66 C68 C69 90(2) . 2_756 ? O6 C68 C69 71.1(18) . 2_756 ? C66 C68 C67 64.7(15) . . ? O6 C68 C67 49.5(13) . . ? C69 C68 C67 94.3(19) 2_756 . ? C69 C69 C68 119(3) 2_756 2_756 ? C69 C69 O6 76(3) 2_756 . ? C68 C69 O6 94.8(18) 2_756 . ? C69 C69 O6 69(3) 2_756 2_756 ? C68 C69 O6 51.8(15) 2_756 2_756 ? O6 C69 O6 95(2) . 2_756 ? C69 C69 C66 114.2(11) 2_756 2_756 ? C68 C69 C66 37.7(10) 2_756 2_756 ? O6 C69 C66 58.7(13) . 2_756 ? O6 C69 C66 70.6(14) 2_756 2_756 ? _diffrn_measured_fraction_theta_max 0.910 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.576 _refine_diff_density_min -0.770 _refine_diff_density_rms 0.085 data_2 _database_code_depnum_ccdc_archive 'CCDC 283239' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C360 H388 Ag28 O39 P24 S26' _chemical_formula_weight 9935.90 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 22.8410(6) _cell_length_b 23.4102(7) _cell_length_c 23.8337(6) _cell_angle_alpha 118.290(2) _cell_angle_beta 96.031(2) _cell_angle_gamma 113.295(2) _cell_volume 9609.6(5) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 127505 _cell_measurement_theta_min 2.65 _cell_measurement_theta_max 54.21 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.33 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.717 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4952 _exptl_absorpt_coefficient_mu 1.692 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4848 _exptl_absorpt_correction_T_max 0.6050 _exptl_absorpt_process_details x-shape _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'stoe ipds 2' _diffrn_measurement_method rotation _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 77691 _diffrn_reflns_av_R_equivalents 0.0458 _diffrn_reflns_av_sigmaI/netI 0.0484 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 27.15 _reflns_number_total 39248 _reflns_number_gt 30689 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'stoe x-area' _computing_cell_refinement 'stoe x-area' _computing_data_reduction 'stoe x-area' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. SQUEEZE RESULTS (APPEND TO CIF) loop_ #_platon_squeeze_void_nr #_platon_squeeze_void_average_x #_platon_squeeze_void_average_y #_platon_squeeze_void_average_z #_platon_squeeze_void_volume #_platon_squeeze_void_count_electrons 1 0.000 0.500 1.000 727.8 113.2 ; _platon_squeeze_details ; the presence of three further thf molecules per cluster was dealt with using squeeze16 (corrected for 113 electrons) ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1210P)^2^+8.9103P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00311(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 39248 _refine_ls_number_parameters 1943 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0753 _refine_ls_R_factor_gt 0.0630 _refine_ls_wR_factor_ref 0.1945 _refine_ls_wR_factor_gt 0.1829 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.43740(5) 0.50135(6) 0.46073(4) 0.0726(2) Uani 0.60 1 d PU . 1 Ag1A Ag 0.42516(12) 0.41365(12) 0.46242(11) 0.0587(5) Uani 0.20 1 d P . 2 Ag1B Ag 0.48925(16) 0.57229(17) 0.50705(16) 0.0726(7) Uani 0.20 1 d PU . 3 Ag2 Ag 0.58105(3) 0.58259(3) 0.40758(3) 0.06808(13) Uani 1 1 d . . . Ag3 Ag 0.57598(3) 0.39524(3) 0.36543(3) 0.07196(14) Uani 1 1 d . . . Ag4 Ag 0.41247(2) 0.40200(3) 0.31701(2) 0.05804(11) Uani 1 1 d . . . Ag5 Ag 0.53653(2) 0.43631(3) 0.26878(2) 0.05738(11) Uani 1 1 d . . . Ag6 Ag 0.73622(3) 0.70280(3) 0.42633(3) 0.06702(13) Uani 1 1 d . . . Ag7A Ag 0.66586(7) 0.58462(8) 0.50240(7) 0.0623(3) Uani 0.50 1 d PU . 1 Ag7B Ag 0.70262(11) 0.61832(11) 0.52972(9) 0.0877(4) Uani 0.50 1 d PU . 2 Ag8A Ag 0.44867(7) 0.31199(8) 0.37209(7) 0.0608(3) Uani 0.50 1 d PU . 1 Ag8B Ag 0.43566(9) 0.27713(11) 0.36917(8) 0.0795(4) Uani 0.50 1 d PU . 2 Ag9 Ag 0.55707(3) 0.23113(3) 0.27476(3) 0.06593(13) Uani 1 1 d . . . Ag10 Ag 0.38533(3) 0.55511(3) 0.38952(3) 0.07392(15) Uani 1 1 d . . . Ag11 Ag 0.28459(3) 0.22727(3) 0.27006(3) 0.07315(15) Uani 1 1 d . . . Ag12 Ag 0.29314(2) 0.39648(3) 0.19908(2) 0.05952(12) Uani 1 1 d . . . Ag13 Ag 0.52413(3) 0.70797(3) 0.44573(3) 0.07545(15) Uani 1 1 d . . . Ag14 Ag 0.73207(2) 0.48034(3) 0.48273(3) 0.06468(13) Uani 1 1 d . . . S1 S 0.52208(8) 0.47296(9) 0.41560(8) 0.0600(3) Uani 1 1 d . . . S2 S 0.65045(8) 0.55190(9) 0.31726(9) 0.0638(4) Uani 1 1 d . . . S3 S 0.77118(11) 0.63006(15) 0.46519(10) 0.0846(6) Uani 1 1 d . . . S4 S 0.52770(8) 0.31190(9) 0.22927(10) 0.0656(4) Uani 1 1 d . . . S5 S 0.43055(8) 0.18956(10) 0.26123(8) 0.0654(4) Uani 1 1 d . . . S6 S 0.31483(8) 0.46920(9) 0.42617(7) 0.0582(3) Uani 1 1 d . . . S7 S 0.28042(8) 0.33482(9) 0.26466(7) 0.0558(3) Uani 1 1 d . . . S8 S 0.42940(8) 0.43005(8) 0.22096(7) 0.0548(3) Uani 1 1 d . . . S9 S 0.36625(9) 0.54422(9) 0.28146(8) 0.0611(3) Uani 1 1 d . . . S10 S 0.64748(8) 0.72746(9) 0.47459(8) 0.0597(3) Uani 1 1 d . . . S11 S 0.66290(9) 0.70297(10) 0.60244(9) 0.0648(4) Uani 1 1 d . . . S12 S 0.63540(8) 0.33898(9) 0.40190(8) 0.0605(3) Uani 1 1 d . . . S13 S 0.52293(9) 0.33761(11) 0.48366(9) 0.0707(4) Uani 1 1 d . . . P1 P 0.71820(9) 0.53793(11) 0.36701(11) 0.0690(4) Uani 1 1 d . . . P2 P 0.42829(8) 0.23805(9) 0.20966(8) 0.0560(3) Uani 1 1 d . . . P3 P 0.23611(8) 0.37431(9) 0.33457(8) 0.0539(3) Uani 1 1 d . . . P4 P 0.45192(8) 0.54002(9) 0.26761(8) 0.0558(3) Uani 1 1 d . . . P5 P 0.68461(8) 0.78331(9) 0.58008(8) 0.0556(3) Uani 1 1 d . . . P6 P 0.59946(8) 0.31151(9) 0.46632(9) 0.0589(3) Uani 1 1 d . . . P7 P 0.81317(9) 0.77869(10) 0.39555(8) 0.0661(4) Uani 1 1 d . . . P8 P 0.60267(9) 0.15628(10) 0.20825(9) 0.0640(4) Uani 1 1 d . . . P9 P 0.19790(8) 0.10100(10) 0.17735(9) 0.0618(4) Uani 1 1 d . . . P10 P 0.22243(9) 0.34317(10) 0.08517(8) 0.0643(4) Uani 1 1 d . . . P11 P 0.51896(12) 0.79456(12) 0.42072(11) 0.0779(5) Uani 1 1 d . . . P12 P 0.84232(8) 0.49010(10) 0.49065(9) 0.0614(4) Uani 1 1 d . . . O1 O 0.6861(3) 0.4662(4) 0.3634(4) 0.105(2) Uani 1 1 d . . . O3 O 0.3839(2) 0.2728(2) 0.2242(2) 0.0644(10) Uani 1 1 d . . . O4 O 0.3042(4) -0.0006(3) -0.0901(2) 0.0931(17) Uani 1 1 d . . . O5 O 0.1888(2) 0.3158(2) 0.3427(2) 0.0597(9) Uani 1 1 d . . . O6 O 0.0946(4) 0.4705(5) 0.2034(4) 0.122(2) Uani 1 1 d . . . O7 O 0.5144(2) 0.5962(2) 0.3322(2) 0.0631(10) Uani 1 1 d . . . O8 O 0.5019(4) 0.5860(6) 0.0474(5) 0.164(4) Uani 1 1 d . . . O9 O 0.6573(2) 0.8336(2) 0.6143(2) 0.0599(9) Uani 1 1 d . . . O10 O 0.9854(3) 0.9558(5) 0.6469(3) 0.112(2) Uani 1 1 d . . . O11 O 0.6550(2) 0.3492(3) 0.5320(2) 0.0647(10) Uani 1 1 d . . . O12 O 0.4810(6) -0.0208(4) 0.2898(5) 0.146(3) Uani 1 1 d . . . O14 O 0.8688(5) 0.1629(5) 0.0871(5) 0.135(3) Uiso 1 1 d . . . O15 O 0.5789(7) 0.8185(8) 0.1150(7) 0.192(5) Uiso 1 1 d . . . O16 O 0.6266(4) 0.3529(5) 0.0648(4) 0.123(2) Uiso 1 1 d . . . O17 O 0.8041(8) 0.1723(9) 0.5231(8) 0.198(5) Uiso 1 1 d . . . C1A C 0.7744(4) 0.5386(5) 0.3154(4) 0.0634(19) Uiso 0.50 1 d PG . 1 C2A C 0.8447(4) 0.5837(5) 0.3503(3) 0.058(3) Uiso 0.50 1 d PG . 1 H2A H 0.8627 0.6159 0.3988 0.070 Uiso 0.50 1 calc PR . 1 C3A C 0.8888(3) 0.5816(5) 0.3143(4) 0.068(3) Uiso 0.50 1 d PG . 1 H3A H 0.9369 0.6124 0.3382 0.082 Uiso 0.50 1 calc PR . 1 C4A C 0.8626(5) 0.5345(6) 0.2434(4) 0.085(4) Uiso 0.50 1 d PG . 1 C5A C 0.7923(5) 0.4894(6) 0.2084(3) 0.084(4) Uiso 0.50 1 d PG . 1 H5A H 0.7743 0.4571 0.1599 0.101 Uiso 0.50 1 calc PR . 1 C6A C 0.7482(4) 0.4914(5) 0.2444(4) 0.073(3) Uiso 0.50 1 d PG . 1 H6A H 0.7001 0.4606 0.2205 0.087 Uiso 0.50 1 calc PR . 1 O2A O 0.9038(8) 0.5297(8) 0.2049(7) 0.106(4) Uiso 0.50 1 d P . 1 C7A C 0.982(2) 0.588(2) 0.240(2) 0.203(16) Uiso 0.50 1 d P . 1 H7A1 H 1.0043 0.5773 0.2063 0.305 Uiso 0.50 1 calc PR . 1 H7A2 H 1.0023 0.5854 0.2765 0.305 Uiso 0.50 1 calc PR . 1 H7A3 H 0.9897 0.6392 0.2599 0.305 Uiso 0.50 1 calc PR . 1 C1B C 0.7847(5) 0.5389(6) 0.3317(5) 0.0634(19) Uiso 0.50 1 d PG . 2 C2B C 0.8543(5) 0.5835(6) 0.3704(4) 0.071(3) Uiso 0.50 1 d PG . 2 H2B H 0.8699 0.6212 0.4177 0.086 Uiso 0.50 1 calc PR . 2 C3B C 0.9010(4) 0.5729(6) 0.3398(6) 0.092(5) Uiso 0.50 1 d PG . 2 H3B H 0.9485 0.6034 0.3663 0.110 Uiso 0.50 1 calc PR . 2 C4B C 0.8781(6) 0.5177(8) 0.2705(6) 0.107(6) Uiso 0.50 1 d PG . 2 C5B C 0.8086(6) 0.4731(7) 0.2318(4) 0.116(6) Uiso 0.50 1 d PG . 2 H5B H 0.7929 0.4354 0.1845 0.139 Uiso 0.50 1 calc PR . 2 C6B C 0.7619(5) 0.4837(6) 0.2624(5) 0.084(4) Uiso 0.50 1 d PG . 2 H6B H 0.7143 0.4532 0.2360 0.101 Uiso 0.50 1 calc PR . 2 O2B O 0.9325(11) 0.5122(12) 0.2519(11) 0.149(6) Uiso 0.50 1 d P . 2 C7B C 0.910(3) 0.449(3) 0.182(3) 0.26(2) Uiso 0.50 1 d P . 2 H7B1 H 0.9498 0.4468 0.1718 0.385 Uiso 0.50 1 calc PR . 2 H7B2 H 0.8866 0.4556 0.1507 0.385 Uiso 0.50 1 calc PR . 2 H7B3 H 0.8786 0.4022 0.1768 0.385 Uiso 0.50 1 calc PR . 2 C8 C 0.3960(3) 0.1657(4) 0.1203(3) 0.0598(13) Uani 1 1 d . . . C9 C 0.3693(4) 0.0889(4) 0.0932(3) 0.0704(17) Uani 1 1 d . . . H9A H 0.3708 0.0732 0.1233 0.084 Uiso 1 1 calc R . . C10 C 0.3409(5) 0.0357(4) 0.0235(4) 0.083(2) Uani 1 1 d . . . H10A H 0.3239 -0.0159 0.0061 0.100 Uiso 1 1 calc R . . C11 C 0.3370(4) 0.0571(4) -0.0211(3) 0.0750(18) Uani 1 1 d . . . C12 C 0.3636(4) 0.1321(4) 0.0030(4) 0.0774(19) Uani 1 1 d . . . H12A H 0.3626 0.1471 -0.0276 0.093 Uiso 1 1 calc R . . C13 C 0.3917(4) 0.1845(4) 0.0727(4) 0.0706(16) Uani 1 1 d . . . H13A H 0.4092 0.2360 0.0894 0.085 Uiso 1 1 calc R . . C14 C 0.2803(6) 0.0166(6) -0.1345(4) 0.109(3) Uani 1 1 d . . . H14A H 0.2587 -0.0279 -0.1817 0.164 Uiso 1 1 calc R . . H14B H 0.3189 0.0581 -0.1311 0.164 Uiso 1 1 calc R . . H14C H 0.2468 0.0314 -0.1212 0.164 Uiso 1 1 calc R . . C15 C 0.1928(3) 0.4091(4) 0.3023(3) 0.0629(14) Uani 1 1 d . . . C16 C 0.2126(4) 0.4833(4) 0.3309(4) 0.0702(16) Uani 1 1 d . . . H16A H 0.2497 0.5206 0.3733 0.084 Uiso 1 1 calc R . . C17 C 0.1805(4) 0.5062(5) 0.3001(4) 0.081(2) Uani 1 1 d . . . H17A H 0.1951 0.5580 0.3215 0.098 Uiso 1 1 calc R . . C18 C 0.1271(5) 0.4524(6) 0.2382(5) 0.092(2) Uani 1 1 d . . . C19 C 0.1056(5) 0.3775(6) 0.2087(5) 0.096(3) Uani 1 1 d . . . H19A H 0.0682 0.3401 0.1665 0.116 Uiso 1 1 calc R . . C20 C 0.1389(4) 0.3565(5) 0.2410(4) 0.0798(19) Uani 1 1 d . . . H20A H 0.1240 0.3047 0.2201 0.096 Uiso 1 1 calc R . . C21 C 0.1209(9) 0.5453(9) 0.2255(7) 0.158(6) Uani 1 1 d . . . H21A H 0.0915 0.5484 0.1953 0.238 Uiso 1 1 calc R . . H21B H 0.1671 0.5657 0.2246 0.238 Uiso 1 1 calc R . . H21C H 0.1225 0.5746 0.2723 0.238 Uiso 1 1 calc R . . C22 C 0.4676(4) 0.5594(4) 0.2036(3) 0.0686(16) Uani 1 1 d . . . C23 C 0.5279(4) 0.5724(4) 0.1940(3) 0.0718(17) Uani 1 1 d . . . H23A H 0.5612 0.5740 0.2231 0.086 Uiso 1 1 calc R . . C24 C 0.5435(4) 0.5834(5) 0.1439(4) 0.088(2) Uani 1 1 d . . . H24A H 0.5869 0.5940 0.1398 0.105 Uiso 1 1 calc R . . C25 C 0.4945(6) 0.5784(7) 0.1006(6) 0.123(4) Uani 1 1 d . . . C26 C 0.4341(6) 0.5691(9) 0.1104(7) 0.156(6) Uani 1 1 d . . . H26A H 0.4020 0.5705 0.0830 0.187 Uiso 1 1 calc R . . C27 C 0.4203(5) 0.5575(7) 0.1613(5) 0.110(3) Uani 1 1 d . . . H27A H 0.3775 0.5482 0.1665 0.132 Uiso 1 1 calc R . . C28 C 0.5659(6) 0.5986(9) 0.0370(7) 0.151(6) Uani 1 1 d . . . H28A H 0.5658 0.6038 -0.0014 0.226 Uiso 1 1 calc R . . H28B H 0.5715 0.5558 0.0270 0.226 Uiso 1 1 calc R . . H28C H 0.6038 0.6448 0.0785 0.226 Uiso 1 1 calc R . . C29 C 0.7770(3) 0.8357(4) 0.6046(3) 0.0638(15) Uani 1 1 d . . . C30 C 0.8209(4) 0.8097(5) 0.6132(4) 0.0786(19) Uani 1 1 d . . . H30A H 0.8031 0.7629 0.6088 0.094 Uiso 1 1 calc R . . C31 C 0.8899(4) 0.8522(6) 0.6281(5) 0.091(2) Uani 1 1 d . . . H31A H 0.9196 0.8351 0.6351 0.110 Uiso 1 1 calc R . . C32 C 0.9157(4) 0.9183(6) 0.6329(4) 0.087(2) Uani 1 1 d . . . C33 C 0.8739(4) 0.9472(5) 0.6272(5) 0.091(2) Uani 1 1 d . . . H33A H 0.8922 0.9949 0.6337 0.109 Uiso 1 1 calc R . . C34 C 0.8041(4) 0.9032(5) 0.6117(4) 0.0789(19) Uani 1 1 d . . . H34A H 0.7746 0.9210 0.6059 0.095 Uiso 1 1 calc R . . C35 C 1.0146(6) 1.0279(8) 0.6575(8) 0.151(5) Uani 1 1 d . . . H35A H 1.0637 1.0485 0.6666 0.227 Uiso 1 1 calc R . . H35B H 1.0075 1.0619 0.6967 0.227 Uiso 1 1 calc R . . H35C H 0.9927 1.0230 0.6166 0.227 Uiso 1 1 calc R . . C36 C 0.5604(4) 0.2104(4) 0.4177(4) 0.0676(15) Uani 1 1 d . . . C37 C 0.6029(5) 0.1820(5) 0.4166(6) 0.097(3) Uani 1 1 d . . . H37A H 0.6502 0.2154 0.4439 0.116 Uiso 1 1 calc R . . C38 C 0.5771(6) 0.1042(6) 0.3755(7) 0.113(4) Uani 1 1 d . . . H38A H 0.6061 0.0842 0.3752 0.136 Uiso 1 1 calc R . . C39 C 0.5058(7) 0.0556(5) 0.3339(6) 0.114(4) Uani 1 1 d . . . C40 C 0.4624(5) 0.0835(5) 0.3363(5) 0.094(2) Uani 1 1 d . . . H40A H 0.4149 0.0508 0.3100 0.113 Uiso 1 1 calc R . . C41 C 0.4900(5) 0.1602(4) 0.3779(4) 0.082(2) Uani 1 1 d . . . H41A H 0.4606 0.1801 0.3798 0.098 Uiso 1 1 calc R . . C42A C 0.5216(18) -0.0425(18) 0.307(2) 0.185(17) Uani 0.50 1 d P A 1 H42A H 0.5010 -0.0971 0.2747 0.277 Uiso 0.50 1 calc PR A 1 H42B H 0.5276 -0.0298 0.3531 0.277 Uiso 0.50 1 calc PR A 1 H42C H 0.5662 -0.0166 0.3044 0.277 Uiso 0.50 1 calc PR A 1 C42B C 0.4165(18) -0.0737(11) 0.2405(16) 0.21(2) Uani 0.50 1 d P A 2 H42D H 0.4114 -0.1238 0.2180 0.320 Uiso 0.50 1 calc PR A 2 H42E H 0.4101 -0.0621 0.2067 0.320 Uiso 0.50 1 calc PR A 2 H42F H 0.3822 -0.0727 0.2619 0.320 Uiso 0.50 1 calc PR A 2 C43 C 0.7855(3) 0.7435(4) 0.3051(3) 0.0692(16) Uani 1 1 d . . . C44 C 0.7589(4) 0.6681(5) 0.2574(4) 0.086(2) Uani 1 1 d . . . H44A H 0.7546 0.6355 0.2717 0.103 Uiso 1 1 calc R . . C45 C 0.7386(5) 0.6397(6) 0.1889(5) 0.107(3) Uani 1 1 d . . . H45A H 0.7235 0.5883 0.1560 0.129 Uiso 1 1 calc R . . C46 C 0.7402(5) 0.6869(8) 0.1675(5) 0.115(4) Uani 1 1 d . . . H46A H 0.7228 0.6664 0.1202 0.138 Uiso 1 1 calc R . . C47 C 0.7664(7) 0.7609(8) 0.2141(6) 0.125(4) Uani 1 1 d . . . H47A H 0.7696 0.7933 0.1998 0.150 Uiso 1 1 calc R . . C48 C 0.7886(5) 0.7895(6) 0.2832(4) 0.095(3) Uani 1 1 d . . . H48A H 0.8062 0.8416 0.3161 0.115 Uiso 1 1 calc R . . C49 C 0.8963(4) 0.7866(4) 0.4108(4) 0.0714(17) Uani 1 1 d . . . C50 C 0.9341(4) 0.7891(4) 0.3681(4) 0.0778(18) Uani 1 1 d . . . H50A H 0.9176 0.7905 0.3307 0.093 Uiso 1 1 calc R . . C51 C 0.9949(5) 0.7897(5) 0.3801(5) 0.094(2) Uani 1 1 d . . . H51A H 1.0194 0.7901 0.3504 0.112 Uiso 1 1 calc R . . C52 C 1.0202(5) 0.7895(5) 0.4355(7) 0.108(3) Uani 1 1 d . . . H52A H 1.0630 0.7922 0.4449 0.130 Uiso 1 1 calc R . . C53 C 0.9832(5) 0.7855(6) 0.4770(6) 0.108(3) Uani 1 1 d . . . H53A H 0.9999 0.7836 0.5140 0.130 Uiso 1 1 calc R . . C54 C 0.9217(4) 0.7841(5) 0.4647(4) 0.086(2) Uani 1 1 d . . . H54A H 0.8966 0.7813 0.4936 0.103 Uiso 1 1 calc R . . C55 C 0.8309(4) 0.8757(4) 0.4411(3) 0.0691(16) Uani 1 1 d . . . C56 C 0.8945(4) 0.9372(4) 0.4604(4) 0.083(2) Uani 1 1 d . . . H56A H 0.9309 0.9294 0.4506 0.100 Uiso 1 1 calc R . . C57 C 0.9040(5) 1.0088(5) 0.4936(5) 0.091(2) Uani 1 1 d . . . H57A H 0.9471 1.0504 0.5067 0.109 Uiso 1 1 calc R . . C58 C 0.8507(4) 1.0204(4) 0.5081(4) 0.0804(19) Uani 1 1 d . . . H58A H 0.8573 1.0698 0.5305 0.096 Uiso 1 1 calc R . . C59 C 0.7885(4) 0.9608(5) 0.4902(4) 0.0816(19) Uani 1 1 d . . . H59A H 0.7524 0.9690 0.5008 0.098 Uiso 1 1 calc R . . C60 C 0.7787(4) 0.8889(4) 0.4568(4) 0.0730(17) Uani 1 1 d . . . H60A H 0.7355 0.8478 0.4443 0.088 Uiso 1 1 calc R . . C61 C 0.6520(4) 0.1889(4) 0.1633(3) 0.0678(15) Uani 1 1 d . . . C62 C 0.6992(4) 0.1680(4) 0.1426(4) 0.0732(17) Uani 1 1 d . . . H62A H 0.7062 0.1351 0.1513 0.088 Uiso 1 1 calc R . . C63 C 0.7357(4) 0.1949(5) 0.1095(4) 0.082(2) Uani 1 1 d . . . H63A H 0.7681 0.1809 0.0958 0.098 Uiso 1 1 calc R . . C64 C 0.7249(4) 0.2426(5) 0.0960(4) 0.086(2) Uani 1 1 d . . . H64A H 0.7496 0.2605 0.0727 0.103 Uiso 1 1 calc R . . C65 C 0.6785(5) 0.2638(5) 0.1166(4) 0.081(2) Uani 1 1 d . . . H65A H 0.6715 0.2966 0.1077 0.097 Uiso 1 1 calc R . . C66 C 0.6418(4) 0.2370(4) 0.1505(3) 0.0733(17) Uani 1 1 d . . . H66A H 0.6099 0.2517 0.1648 0.088 Uiso 1 1 calc R . . C67 C 0.5370(4) 0.0591(4) 0.1426(4) 0.0769(18) Uani 1 1 d . . . C68 C 0.4765(5) 0.0296(5) 0.1519(7) 0.122(4) Uani 1 1 d . . . H68A H 0.4693 0.0593 0.1914 0.147 Uiso 1 1 calc R . . C69 C 0.4258(6) -0.0453(7) 0.1015(10) 0.171(7) Uani 1 1 d . . . H69A H 0.3836 -0.0669 0.1069 0.205 Uiso 1 1 calc R . . C70 C 0.4369(7) -0.0879(6) 0.0437(7) 0.137(5) Uani 1 1 d . . . H70A H 0.4020 -0.1384 0.0096 0.165 Uiso 1 1 calc R . . C71 C 0.4946(7) -0.0594(5) 0.0356(5) 0.107(3) Uani 1 1 d . . . H71A H 0.5018 -0.0903 -0.0034 0.128 Uiso 1 1 calc R . . C72 C 0.5447(6) 0.0137(5) 0.0819(4) 0.093(3) Uani 1 1 d . . . H72A H 0.5850 0.0342 0.0735 0.111 Uiso 1 1 calc R . . C73 C 0.6613(4) 0.1483(4) 0.2583(4) 0.0694(16) Uani 1 1 d . . . C74 C 0.6488(4) 0.0806(5) 0.2462(4) 0.0807(19) Uani 1 1 d . . . H74A H 0.6096 0.0351 0.2092 0.097 Uiso 1 1 calc R . . C75 C 0.6960(5) 0.0788(5) 0.2901(5) 0.096(3) Uani 1 1 d . . . H75A H 0.6881 0.0320 0.2819 0.115 Uiso 1 1 calc R . . C76 C 0.7515(5) 0.1442(5) 0.3431(4) 0.085(2) Uani 1 1 d . . . H76A H 0.7821 0.1431 0.3723 0.102 Uiso 1 1 calc R . . C77 C 0.7641(4) 0.2123(5) 0.3550(5) 0.087(2) Uani 1 1 d . . . H77A H 0.8040 0.2577 0.3910 0.104 Uiso 1 1 calc R . . C78 C 0.7182(4) 0.2141(5) 0.3139(4) 0.081(2) Uani 1 1 d . . . H78A H 0.7256 0.2614 0.3240 0.097 Uiso 1 1 calc R . . C79 C 0.1156(3) 0.0698(4) 0.1887(3) 0.0668(15) Uani 1 1 d . . . C80 C 0.0725(4) -0.0030(5) 0.1685(4) 0.080(2) Uani 1 1 d . . . H80A H 0.0868 -0.0389 0.1507 0.096 Uiso 1 1 calc R . . C81 C 0.0080(5) -0.0247(7) 0.1737(4) 0.109(3) Uani 1 1 d . . . H81A H -0.0202 -0.0743 0.1618 0.131 Uiso 1 1 calc R . . C82 C -0.0134(5) 0.0232(10) 0.1949(5) 0.134(5) Uani 1 1 d . . . H82A H -0.0582 0.0067 0.1962 0.161 Uiso 1 1 calc R . . C83 C 0.0271(7) 0.0978(10) 0.2159(4) 0.142(6) Uani 1 1 d . . . H83A H 0.0100 0.1313 0.2307 0.170 Uiso 1 1 calc R . . C84 C 0.0935(5) 0.1221(6) 0.2147(4) 0.099(3) Uani 1 1 d . . . H84A H 0.1232 0.1733 0.2312 0.118 Uiso 1 1 calc R . . C85 C 0.1737(3) 0.0889(4) 0.0953(3) 0.0628(14) Uani 1 1 d . . . C86 C 0.2245(3) 0.1344(4) 0.0822(4) 0.0660(15) Uani 1 1 d . . . H86A H 0.2691 0.1708 0.1159 0.079 Uiso 1 1 calc R . . C87 C 0.2085(4) 0.1253(4) 0.0194(4) 0.0710(16) Uani 1 1 d . . . H87A H 0.2426 0.1553 0.0101 0.085 Uiso 1 1 calc R . . C88 C 0.1435(4) 0.0730(4) -0.0294(4) 0.0723(16) Uani 1 1 d . . . H88A H 0.1332 0.0664 -0.0725 0.087 Uiso 1 1 calc R . . C89 C 0.0931(4) 0.0302(4) -0.0154(4) 0.0735(17) Uani 1 1 d . . . H89A H 0.0481 -0.0046 -0.0485 0.088 Uiso 1 1 calc R . . C90 C 0.1076(3) 0.0374(4) 0.0452(4) 0.0680(15) Uani 1 1 d . . . H90A H 0.0726 0.0073 0.0538 0.082 Uiso 1 1 calc R . . C91 C 0.2169(3) 0.0264(4) 0.1584(4) 0.0650(14) Uani 1 1 d . . . C92 C 0.2528(4) 0.0328(5) 0.2150(4) 0.0772(18) Uani 1 1 d . . . H92A H 0.2664 0.0746 0.2601 0.093 Uiso 1 1 calc R . . C93 C 0.2683(5) -0.0232(5) 0.2039(5) 0.093(2) Uani 1 1 d . . . H93A H 0.2906 -0.0209 0.2415 0.112 Uiso 1 1 calc R . . C94 C 0.2503(5) -0.0822(6) 0.1369(6) 0.095(3) Uani 1 1 d . . . H94A H 0.2618 -0.1195 0.1292 0.114 Uiso 1 1 calc R . . C95 C 0.2161(5) -0.0876(5) 0.0814(5) 0.084(2) Uani 1 1 d . . . H95A H 0.2036 -0.1286 0.0362 0.101 Uiso 1 1 calc R . . C96 C 0.2004(4) -0.0321(4) 0.0929(4) 0.0722(16) Uani 1 1 d . . . H96A H 0.1780 -0.0347 0.0551 0.087 Uiso 1 1 calc R . . C97 C 0.2266(4) 0.4152(5) 0.0728(4) 0.0786(19) Uani 1 1 d . . . C98 C 0.2288(5) 0.4780(5) 0.1262(4) 0.090(2) Uani 1 1 d . . . H98A H 0.2250 0.4801 0.1663 0.108 Uiso 1 1 calc R . . C99 C 0.2363(8) 0.5376(6) 0.1224(6) 0.127(4) Uani 1 1 d . . . H99A H 0.2371 0.5796 0.1592 0.152 Uiso 1 1 calc R . . C100 C 0.2428(8) 0.5349(7) 0.0634(7) 0.140(5) Uani 1 1 d . . . H10B H 0.2481 0.5754 0.0599 0.168 Uiso 1 1 calc R . . C101 C 0.2413(8) 0.4736(7) 0.0109(6) 0.133(5) Uani 1 1 d . . . H10C H 0.2461 0.4720 -0.0289 0.160 Uiso 1 1 calc R . . C102 C 0.2330(7) 0.4139(6) 0.0149(5) 0.111(3) Uani 1 1 d . . . H10D H 0.2316 0.3717 -0.0223 0.134 Uiso 1 1 calc R . . C103 C 0.1318(4) 0.2788(4) 0.0587(4) 0.0747(17) Uani 1 1 d . . . C104 C 0.0802(5) 0.2779(6) 0.0207(5) 0.097(3) Uani 1 1 d . . . H10E H 0.0909 0.3130 0.0085 0.116 Uiso 1 1 calc R . . C105 C 0.0111(5) 0.2229(8) 0.0006(6) 0.121(4) Uani 1 1 d . . . H10G H -0.0246 0.2207 -0.0262 0.146 Uiso 1 1 calc R . . C106 C -0.0047(6) 0.1740(7) 0.0189(7) 0.118(4) Uani 1 1 d . . . H10H H -0.0512 0.1391 0.0065 0.142 Uiso 1 1 calc R . . C107 C 0.0463(5) 0.1744(5) 0.0554(6) 0.104(3) Uani 1 1 d . . . H10I H 0.0347 0.1385 0.0668 0.125 Uiso 1 1 calc R . . C108 C 0.1140(4) 0.2259(4) 0.0758(4) 0.0806(19) Uani 1 1 d . . . H10J H 0.1487 0.2258 0.1014 0.097 Uiso 1 1 calc R . . C109 C 0.2449(4) 0.2874(4) 0.0165(3) 0.0669(15) Uani 1 1 d . . . C110 C 0.3130(4) 0.3042(4) 0.0307(3) 0.0702(16) Uani 1 1 d . . . H11A H 0.3465 0.3449 0.0747 0.084 Uiso 1 1 calc R . . C111 C 0.3306(4) 0.2617(4) -0.0192(4) 0.0722(17) Uani 1 1 d . . . H11B H 0.3767 0.2731 -0.0094 0.087 Uiso 1 1 calc R . . C112 C 0.2822(5) 0.2019(4) -0.0842(4) 0.080(2) Uani 1 1 d . . . H11C H 0.2953 0.1732 -0.1186 0.096 Uiso 1 1 calc R . . C113 C 0.2160(4) 0.1848(4) -0.0980(4) 0.0767(18) Uani 1 1 d . . . H11D H 0.1828 0.1437 -0.1421 0.092 Uiso 1 1 calc R . . C114 C 0.1967(4) 0.2264(4) -0.0488(4) 0.0759(18) Uani 1 1 d . . . H11E H 0.1502 0.2137 -0.0591 0.091 Uiso 1 1 calc R . . C115 C 0.5726(5) 0.8137(5) 0.3729(4) 0.084(2) Uani 1 1 d . . . C116 C 0.5976(6) 0.8809(6) 0.3768(6) 0.103(3) Uani 1 1 d . . . H11F H 0.5878 0.9185 0.4050 0.124 Uiso 1 1 calc R . . C117 C 0.6367(6) 0.8915(6) 0.3389(6) 0.116(3) Uani 1 1 d . . . H11G H 0.6542 0.9371 0.3412 0.139 Uiso 1 1 calc R . . C118 C 0.6511(6) 0.8368(7) 0.2973(6) 0.115(3) Uani 1 1 d . . . H11H H 0.6769 0.8445 0.2702 0.138 Uiso 1 1 calc R . . C119 C 0.6278(5) 0.7707(5) 0.2951(5) 0.097(2) Uani 1 1 d . . . H11I H 0.6388 0.7340 0.2679 0.116 Uiso 1 1 calc R . . C120 C 0.5892(4) 0.7598(5) 0.3325(4) 0.088(2) Uani 1 1 d . . . H12B H 0.5731 0.7149 0.3312 0.106 Uiso 1 1 calc R . . C121 C 0.4361(5) 0.7714(5) 0.3745(4) 0.083(2) Uani 1 1 d . . . C122 C 0.3797(4) 0.7387(5) 0.3912(5) 0.090(2) Uani 1 1 d . . . H12C H 0.3860 0.7313 0.4268 0.108 Uiso 1 1 calc R . . C123 C 0.3152(5) 0.7176(6) 0.3545(6) 0.102(3) Uani 1 1 d . . . H12D H 0.2775 0.6947 0.3650 0.122 Uiso 1 1 calc R . . C124 C 0.3039(6) 0.7282(6) 0.3048(5) 0.096(3) Uani 1 1 d . . . H12E H 0.2593 0.7151 0.2821 0.115 Uiso 1 1 calc R . . C125 C 0.3567(7) 0.7577(8) 0.2872(6) 0.130(4) Uani 1 1 d . . . H12F H 0.3486 0.7633 0.2507 0.156 Uiso 1 1 calc R . . C126 C 0.4221(5) 0.7797(7) 0.3212(5) 0.102(3) Uani 1 1 d . . . H12G H 0.4583 0.8009 0.3082 0.123 Uiso 1 1 calc R . . C127 C 0.5562(5) 0.8895(4) 0.4985(4) 0.082(2) Uani 1 1 d . . . C128 C 0.6193(4) 0.9185(5) 0.5431(4) 0.083(2) Uani 1 1 d . . . H12H H 0.6396 0.8881 0.5346 0.099 Uiso 1 1 calc R . . C129 C 0.6532(6) 0.9914(5) 0.5999(5) 0.101(3) Uani 1 1 d . . . H12I H 0.6972 1.0113 0.6298 0.122 Uiso 1 1 calc R . . C130 C 0.6240(7) 1.0368(6) 0.6145(5) 0.114(4) Uani 1 1 d . . . H13B H 0.6482 1.0875 0.6532 0.137 Uiso 1 1 calc R . . C131 C 0.5588(8) 1.0058(6) 0.5708(6) 0.127(5) Uani 1 1 d . . . H13C H 0.5373 1.0350 0.5809 0.152 Uiso 1 1 calc R . . C132 C 0.5241(6) 0.9314(5) 0.5117(5) 0.105(3) Uani 1 1 d . . . H13D H 0.4797 0.9104 0.4818 0.126 Uiso 1 1 calc R . . C133 C 0.9156(3) 0.5828(4) 0.5275(3) 0.0607(13) Uani 1 1 d . . . C134 C 0.9184(3) 0.6445(4) 0.5845(4) 0.0676(15) Uani 1 1 d . . . H13E H 0.8820 0.6374 0.6012 0.081 Uiso 1 1 calc R . . C135 C 0.9759(4) 0.7165(4) 0.6162(4) 0.0770(18) Uani 1 1 d . . . H13F H 0.9793 0.7582 0.6560 0.092 Uiso 1 1 calc R . . C136 C 1.0278(4) 0.7275(4) 0.5898(4) 0.0723(17) Uani 1 1 d . . . H13G H 1.0660 0.7767 0.6109 0.087 Uiso 1 1 calc R . . C137 C 1.0239(4) 0.6678(4) 0.5337(4) 0.0723(17) Uani 1 1 d . . . H13H H 1.0597 0.6754 0.5161 0.087 Uiso 1 1 calc R . . C138 C 0.9678(3) 0.5959(4) 0.5019(3) 0.0632(14) Uani 1 1 d . . . H13I H 0.9652 0.5550 0.4621 0.076 Uiso 1 1 calc R . . C139 C 0.8658(3) 0.4569(4) 0.5402(4) 0.0681(15) Uani 1 1 d . . . C140 C 0.8160(4) 0.3867(5) 0.5241(5) 0.081(2) Uani 1 1 d . . . H14D H 0.7713 0.3613 0.4922 0.098 Uiso 1 1 calc R . . C141 C 0.8320(5) 0.3551(5) 0.5544(5) 0.090(2) Uani 1 1 d . . . H14E H 0.7984 0.3073 0.5431 0.108 Uiso 1 1 calc R . . C142 C 0.8967(5) 0.3922(6) 0.6015(5) 0.090(2) Uani 1 1 d . . . H14F H 0.9079 0.3689 0.6210 0.107 Uiso 1 1 calc R . . C143 C 0.9451(4) 0.4627(5) 0.6203(4) 0.082(2) Uani 1 1 d . . . H14G H 0.9888 0.4890 0.6542 0.098 Uiso 1 1 calc R . . C144 C 0.9299(4) 0.4948(5) 0.5900(4) 0.0727(17) Uani 1 1 d . . . H14H H 0.9634 0.5434 0.6030 0.087 Uiso 1 1 calc R . . C145 C 0.8461(3) 0.4298(4) 0.4086(4) 0.0666(15) Uani 1 1 d . . . C146 C 0.8906(3) 0.4019(4) 0.4044(4) 0.0722(17) Uani 1 1 d . . . H14I H 0.9195 0.4139 0.4448 0.087 Uiso 1 1 calc R . . C147 C 0.8928(4) 0.3571(5) 0.3420(4) 0.091(2) Uani 1 1 d . . . H14J H 0.9202 0.3347 0.3387 0.109 Uiso 1 1 calc R . . C148 C 0.8543(5) 0.3445(6) 0.2827(5) 0.106(3) Uani 1 1 d . . . H14K H 0.8594 0.3183 0.2403 0.128 Uiso 1 1 calc R . . C149 C 0.8088(5) 0.3710(5) 0.2870(5) 0.099(3) Uani 1 1 d . . . H14L H 0.7803 0.3598 0.2469 0.119 Uiso 1 1 calc R . . C150 C 0.8052(4) 0.4137(4) 0.3499(4) 0.0755(18) Uani 1 1 d . . . H15A H 0.7746 0.4322 0.3527 0.091 Uiso 1 1 calc R . . O13 O 0.8438(4) 0.9875(5) 0.2520(4) 0.120(2) Uiso 1 1 d . . . C151 C 0.7930(6) 0.9490(7) 0.2687(6) 0.110(3) Uiso 1 1 d . . . H15B H 0.7939 0.9037 0.2602 0.132 Uiso 1 1 calc R . . H15C H 0.7477 0.9323 0.2395 0.132 Uiso 1 1 calc R . . C152 C 0.8036(5) 0.9981(6) 0.3414(5) 0.101(3) Uiso 1 1 d . . . H15D H 0.7664 1.0097 0.3457 0.121 Uiso 1 1 calc R . . H15E H 0.8050 0.9736 0.3655 0.121 Uiso 1 1 calc R . . C153 C 0.8692(5) 1.0666(5) 0.3695(5) 0.089(2) Uiso 1 1 d . . . H15F H 0.9067 1.0648 0.3922 0.106 Uiso 1 1 calc R . . H15G H 0.8681 1.1118 0.4029 0.106 Uiso 1 1 calc R . . C154 C 0.8780(5) 1.0670(5) 0.3078(4) 0.084(2) Uiso 1 1 d . . . H15H H 0.8565 1.0924 0.2984 0.101 Uiso 1 1 calc R . . H15I H 0.9271 1.0930 0.3146 0.101 Uiso 1 1 calc R . . C155 C 0.9220(7) 0.2405(8) 0.1428(7) 0.134(4) Uiso 1 1 d . . . H15J H 0.9028 0.2739 0.1604 0.161 Uiso 1 1 calc R . . H15K H 0.9591 0.2618 0.1283 0.161 Uiso 1 1 calc R . . C156 C 0.9458(10) 0.2279(11) 0.1937(10) 0.172(6) Uiso 1 1 d . . . H15L H 0.9828 0.2167 0.1858 0.206 Uiso 1 1 calc R . . H15M H 0.9644 0.2740 0.2402 0.206 Uiso 1 1 calc R . . C157 C 0.8890(9) 0.1648(10) 0.1884(9) 0.167(6) Uiso 1 1 d . . . H15N H 0.8579 0.1791 0.2098 0.200 Uiso 1 1 calc R . . H15O H 0.9049 0.1417 0.2073 0.200 Uiso 1 1 calc R . . C158 C 0.8569(8) 0.1145(9) 0.1101(8) 0.147(5) Uiso 1 1 d . . . H15P H 0.8781 0.0834 0.0911 0.176 Uiso 1 1 calc R . . H15Q H 0.8072 0.0804 0.0950 0.176 Uiso 1 1 calc R . . C159 C 0.5317(14) 0.8468(16) 0.1059(14) 0.245(11) Uiso 1 1 d . . . H15R H 0.5534 0.9016 0.1407 0.294 Uiso 1 1 calc R . . H15S H 0.5205 0.8372 0.0599 0.294 Uiso 1 1 calc R . . C160 C 0.4720(13) 0.8059(14) 0.1141(13) 0.227(10) Uiso 1 1 d . . . H16B H 0.4341 0.7670 0.0693 0.272 Uiso 1 1 calc R . . H16C H 0.4576 0.8402 0.1442 0.272 Uiso 1 1 calc R . . C161 C 0.4897(11) 0.7691(12) 0.1459(12) 0.197(8) Uiso 1 1 d . . . H16D H 0.5008 0.7994 0.1959 0.237 Uiso 1 1 calc R . . H16E H 0.4510 0.7178 0.1257 0.237 Uiso 1 1 calc R . . C162 C 0.5486(13) 0.7664(14) 0.1308(13) 0.221(9) Uiso 1 1 d . . . H16F H 0.5816 0.7786 0.1708 0.265 Uiso 1 1 calc R . . H16G H 0.5343 0.7152 0.0917 0.265 Uiso 1 1 calc R . . C163 C 0.5671(7) 0.3296(8) 0.0857(7) 0.133(4) Uiso 1 1 d . . . H16H H 0.5350 0.2747 0.0538 0.160 Uiso 1 1 calc R . . H16I H 0.5826 0.3415 0.1322 0.160 Uiso 1 1 calc R . . C164 C 0.5341(5) 0.3696(6) 0.0847(6) 0.102(3) Uiso 1 1 d . . . H16J H 0.5138 0.3808 0.1205 0.123 Uiso 1 1 calc R . . H16K H 0.4979 0.3410 0.0396 0.123 Uiso 1 1 calc R . . C165 C 0.5918(7) 0.4405(7) 0.0987(7) 0.122(3) Uiso 1 1 d . . . H16L H 0.6169 0.4788 0.1484 0.146 Uiso 1 1 calc R . . H16M H 0.5750 0.4619 0.0783 0.146 Uiso 1 1 calc R . . C166 C 0.6367(8) 0.4133(8) 0.0642(8) 0.135(4) Uiso 1 1 d . . . H16N H 0.6240 0.3993 0.0167 0.162 Uiso 1 1 calc R . . H16O H 0.6855 0.4535 0.0895 0.162 Uiso 1 1 calc R . . C167 C 0.7348(13) 0.1136(15) 0.4781(13) 0.235(10) Uiso 1 1 d . . . H16P H 0.7324 0.0651 0.4480 0.282 Uiso 1 1 calc R . . H16Q H 0.7157 0.1264 0.4495 0.282 Uiso 1 1 calc R . . C168 C 0.6981(10) 0.1097(12) 0.5236(10) 0.180(6) Uiso 1 1 d . . . H16R H 0.6644 0.0569 0.5059 0.216 Uiso 1 1 calc R . . H16S H 0.6746 0.1388 0.5313 0.216 Uiso 1 1 calc R . . C169 C 0.7587(9) 0.1467(10) 0.5901(9) 0.168(6) Uiso 1 1 d . . . H16T H 0.7470 0.1691 0.6311 0.202 Uiso 1 1 calc R . . H16U H 0.7689 0.1087 0.5883 0.202 Uiso 1 1 calc R . . C170 C 0.8178(9) 0.2054(9) 0.5922(9) 0.154(5) Uiso 1 1 d . . . H17B H 0.8183 0.2537 0.6143 0.185 Uiso 1 1 calc R . . H17C H 0.8616 0.2136 0.6157 0.185 Uiso 1 1 calc R . . O18 O 0.9635(16) 0.1754(15) 0.7689(14) 0.330(11) Uiso 1 1 d D . . C171 C 0.8951(17) 0.144(2) 0.7886(18) 0.303(15) Uiso 1 1 d . . . H17D H 0.8935 0.1838 0.8294 0.364 Uiso 1 1 calc R . . H17E H 0.8842 0.0995 0.7893 0.364 Uiso 1 1 calc R . . C172 C 0.8545(17) 0.1259(19) 0.7145(17) 0.310(16) Uiso 1 1 d . . . H17F H 0.8051 0.0955 0.7015 0.465 Uiso 1 1 calc R . . H17G H 0.8692 0.0981 0.6790 0.465 Uiso 1 1 calc R . . H17H H 0.8655 0.1733 0.7193 0.465 Uiso 1 1 calc R . . C173 C 1.039(2) 0.212(3) 0.820(3) 0.62(5) Uiso 1 1 d D . . H17I H 1.0388 0.2234 0.8651 0.748 Uiso 1 1 calc R . . H17J H 1.0575 0.1785 0.8009 0.748 Uiso 1 1 calc R . . C174 C 1.080(2) 0.285(2) 0.824(2) 0.36(2) Uiso 1 1 d D . . H17K H 1.1279 0.3107 0.8541 0.544 Uiso 1 1 calc R . . H17L H 1.0610 0.3171 0.8426 0.544 Uiso 1 1 calc R . . H17M H 1.0789 0.2724 0.7783 0.544 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0819(6) 0.1113(8) 0.0580(4) 0.0522(5) 0.0388(4) 0.0676(6) Ag1A 0.0510(12) 0.0413(10) 0.0451(10) 0.0146(9) 0.0160(10) 0.0043(10) Ag1B 0.0830(18) 0.0768(17) 0.0937(18) 0.0582(16) 0.0419(16) 0.0547(16) Ag2 0.0700(3) 0.0647(3) 0.0718(3) 0.0411(3) 0.0257(3) 0.0328(3) Ag3 0.0541(3) 0.0594(3) 0.0868(4) 0.0397(3) 0.0097(3) 0.0219(3) Ag4 0.0578(3) 0.0579(3) 0.0570(2) 0.0329(2) 0.0212(2) 0.0276(2) Ag5 0.0504(2) 0.0534(2) 0.0614(2) 0.0318(2) 0.0195(2) 0.0217(2) Ag6 0.0628(3) 0.0715(3) 0.0574(3) 0.0400(2) 0.0233(2) 0.0215(3) Ag7A 0.0653(7) 0.0776(8) 0.0672(7) 0.0508(7) 0.0309(6) 0.0412(7) Ag7B 0.1263(14) 0.1026(12) 0.0800(10) 0.0645(10) 0.0634(10) 0.0731(12) Ag8A 0.0510(6) 0.0776(8) 0.0502(5) 0.0353(7) 0.0182(5) 0.0306(7) Ag8B 0.0700(9) 0.1011(12) 0.0573(6) 0.0384(9) 0.0280(6) 0.0419(10) Ag9 0.0593(3) 0.0607(3) 0.0626(3) 0.0259(2) 0.0207(2) 0.0295(3) Ag10 0.0796(4) 0.0731(3) 0.0578(3) 0.0378(3) 0.0270(3) 0.0280(3) Ag11 0.0608(3) 0.0585(3) 0.0805(3) 0.0402(3) 0.0054(3) 0.0180(3) Ag12 0.0572(3) 0.0620(3) 0.0498(2) 0.0316(2) 0.0147(2) 0.0236(2) Ag13 0.0663(3) 0.0633(3) 0.0849(4) 0.0378(3) 0.0128(3) 0.0318(3) Ag14 0.0482(2) 0.0608(3) 0.0659(3) 0.0267(2) 0.0149(2) 0.0247(2) S1 0.0553(8) 0.0611(8) 0.0525(7) 0.0308(7) 0.0184(7) 0.0224(7) S2 0.0546(8) 0.0602(9) 0.0704(9) 0.0398(8) 0.0211(8) 0.0208(8) S3 0.0833(12) 0.1315(18) 0.0709(10) 0.0666(12) 0.0362(10) 0.0669(14) S4 0.0541(8) 0.0546(8) 0.0821(10) 0.0344(8) 0.0296(8) 0.0266(8) S5 0.0551(8) 0.0726(10) 0.0543(8) 0.0348(8) 0.0186(7) 0.0222(8) S6 0.0600(8) 0.0544(8) 0.0505(7) 0.0286(7) 0.0179(7) 0.0228(7) S7 0.0587(8) 0.0612(8) 0.0518(7) 0.0333(7) 0.0230(7) 0.0316(7) S8 0.0534(8) 0.0529(7) 0.0495(7) 0.0277(6) 0.0158(6) 0.0220(7) S9 0.0646(9) 0.0609(8) 0.0562(8) 0.0328(7) 0.0183(7) 0.0317(8) S10 0.0533(8) 0.0630(9) 0.0538(7) 0.0355(7) 0.0132(7) 0.0204(7) S11 0.0670(9) 0.0821(10) 0.0735(9) 0.0569(9) 0.0357(8) 0.0424(9) S12 0.0542(8) 0.0548(8) 0.0590(8) 0.0281(7) 0.0131(7) 0.0233(7) S13 0.0591(9) 0.0827(11) 0.0573(8) 0.0296(8) 0.0144(7) 0.0395(9) P1 0.0520(9) 0.0769(11) 0.0944(13) 0.0583(11) 0.0354(9) 0.0316(9) P2 0.0488(8) 0.0497(8) 0.0530(7) 0.0220(7) 0.0180(7) 0.0203(7) P3 0.0522(8) 0.0566(8) 0.0494(7) 0.0287(7) 0.0173(7) 0.0264(7) P4 0.0577(8) 0.0531(8) 0.0508(7) 0.0317(7) 0.0148(7) 0.0215(7) P5 0.0484(8) 0.0604(9) 0.0523(7) 0.0345(7) 0.0138(7) 0.0206(7) P6 0.0507(8) 0.0552(8) 0.0595(8) 0.0285(7) 0.0143(7) 0.0239(8) P7 0.0609(10) 0.0647(10) 0.0510(8) 0.0328(8) 0.0180(8) 0.0145(9) P8 0.0587(9) 0.0555(9) 0.0586(8) 0.0217(8) 0.0154(8) 0.0279(8) P9 0.0511(8) 0.0583(9) 0.0646(9) 0.0352(8) 0.0134(8) 0.0197(8) P10 0.0639(10) 0.0660(10) 0.0529(8) 0.0332(8) 0.0133(8) 0.0271(9) P11 0.0862(13) 0.0687(11) 0.0751(11) 0.0401(10) 0.0170(10) 0.0399(11) P12 0.0484(8) 0.0580(9) 0.0625(9) 0.0268(8) 0.0163(7) 0.0244(8) O1 0.056(3) 0.107(4) 0.195(7) 0.113(5) 0.048(4) 0.042(3) O3 0.048(2) 0.056(2) 0.064(2) 0.020(2) 0.019(2) 0.023(2) O4 0.132(5) 0.086(4) 0.047(2) 0.024(2) 0.018(3) 0.065(4) O5 0.052(2) 0.058(2) 0.057(2) 0.028(2) 0.019(2) 0.023(2) O6 0.137(6) 0.156(7) 0.116(5) 0.086(5) 0.034(5) 0.102(6) O7 0.064(3) 0.057(2) 0.054(2) 0.030(2) 0.011(2) 0.023(2) O8 0.117(6) 0.249(11) 0.135(7) 0.160(8) 0.036(5) 0.039(7) O9 0.057(2) 0.059(2) 0.057(2) 0.032(2) 0.016(2) 0.026(2) O10 0.053(3) 0.146(6) 0.091(4) 0.069(5) 0.018(3) 0.010(4) O11 0.058(2) 0.068(3) 0.063(2) 0.037(2) 0.014(2) 0.030(2) O12 0.192(10) 0.074(4) 0.151(7) 0.054(5) 0.087(8) 0.057(6) C8 0.061(4) 0.062(3) 0.056(3) 0.030(3) 0.025(3) 0.033(3) C9 0.092(5) 0.054(3) 0.055(3) 0.029(3) 0.016(3) 0.032(4) C10 0.116(7) 0.057(4) 0.059(4) 0.024(3) 0.020(4) 0.044(5) C11 0.101(6) 0.076(4) 0.057(3) 0.034(3) 0.031(4) 0.056(5) C12 0.098(6) 0.080(5) 0.066(4) 0.045(4) 0.034(4) 0.049(5) C13 0.087(5) 0.062(4) 0.065(4) 0.039(3) 0.026(4) 0.036(4) C14 0.144(9) 0.102(7) 0.056(4) 0.036(5) 0.018(5) 0.057(7) C15 0.063(4) 0.071(4) 0.053(3) 0.031(3) 0.019(3) 0.037(3) C16 0.074(4) 0.078(4) 0.073(4) 0.047(4) 0.029(4) 0.045(4) C17 0.095(6) 0.093(5) 0.075(4) 0.049(4) 0.034(4) 0.060(5) C18 0.099(6) 0.112(7) 0.084(5) 0.054(5) 0.026(5) 0.073(6) C19 0.096(6) 0.108(7) 0.076(5) 0.044(5) 0.007(5) 0.060(6) C20 0.070(5) 0.076(5) 0.074(4) 0.031(4) 0.011(4) 0.039(4) C21 0.234(18) 0.189(15) 0.136(11) 0.104(11) 0.071(11) 0.160(15) C22 0.074(4) 0.071(4) 0.061(3) 0.046(3) 0.023(3) 0.026(4) C23 0.078(5) 0.066(4) 0.055(3) 0.035(3) 0.019(3) 0.024(4) C24 0.073(5) 0.090(5) 0.079(5) 0.057(5) 0.021(4) 0.015(4) C25 0.101(7) 0.164(10) 0.106(7) 0.112(8) 0.029(6) 0.028(7) C26 0.102(7) 0.254(17) 0.167(12) 0.185(14) 0.043(8) 0.054(10) C27 0.091(6) 0.161(10) 0.120(7) 0.118(8) 0.035(6) 0.051(7) C28 0.114(8) 0.206(14) 0.130(9) 0.134(11) 0.046(8) 0.030(9) C29 0.049(3) 0.074(4) 0.052(3) 0.036(3) 0.014(3) 0.018(3) C30 0.056(4) 0.100(6) 0.083(5) 0.059(5) 0.021(4) 0.035(4) C31 0.065(4) 0.131(8) 0.093(6) 0.077(6) 0.029(4) 0.044(5) C32 0.051(4) 0.120(7) 0.065(4) 0.054(5) 0.014(3) 0.022(5) C33 0.074(5) 0.083(5) 0.085(5) 0.051(5) 0.023(5) 0.012(5) C34 0.063(4) 0.083(5) 0.081(5) 0.049(4) 0.022(4) 0.026(4) C35 0.065(6) 0.149(12) 0.163(13) 0.079(11) 0.029(8) 0.005(8) C36 0.069(4) 0.057(3) 0.072(4) 0.036(3) 0.030(4) 0.027(3) C37 0.088(6) 0.074(5) 0.138(8) 0.063(6) 0.061(6) 0.041(5) C38 0.129(9) 0.089(6) 0.160(10) 0.074(7) 0.088(9) 0.073(7) C39 0.142(10) 0.063(5) 0.124(8) 0.048(6) 0.079(8) 0.040(6) C40 0.100(7) 0.069(5) 0.083(5) 0.036(4) 0.032(5) 0.026(5) C41 0.088(6) 0.066(4) 0.074(4) 0.039(4) 0.027(4) 0.027(4) C42A 0.21(3) 0.17(3) 0.33(5) 0.20(4) 0.15(4) 0.14(3) C42B 0.18(3) 0.048(10) 0.15(2) -0.033(14) 0.06(3) -0.037(16) C43 0.056(4) 0.073(4) 0.055(3) 0.036(3) 0.019(3) 0.016(4) C44 0.079(5) 0.082(5) 0.059(4) 0.036(4) 0.023(4) 0.014(4) C45 0.095(7) 0.103(7) 0.062(4) 0.032(5) 0.027(5) 0.019(6) C46 0.089(6) 0.158(11) 0.072(5) 0.073(7) 0.023(5) 0.034(7) C47 0.146(11) 0.145(11) 0.084(7) 0.075(8) 0.048(7) 0.060(9) C48 0.115(7) 0.104(6) 0.073(5) 0.059(5) 0.042(5) 0.047(6) C49 0.070(4) 0.062(4) 0.059(3) 0.034(3) 0.019(3) 0.016(4) C50 0.065(4) 0.071(4) 0.071(4) 0.034(4) 0.025(4) 0.019(4) C51 0.075(5) 0.077(5) 0.097(6) 0.038(5) 0.032(5) 0.026(5) C52 0.062(5) 0.071(5) 0.140(9) 0.046(6) 0.009(6) 0.016(5) C53 0.065(5) 0.091(6) 0.115(8) 0.062(6) -0.007(5) 0.000(5) C54 0.064(4) 0.086(5) 0.076(5) 0.050(5) 0.012(4) 0.011(4) C55 0.060(4) 0.064(4) 0.056(3) 0.032(3) 0.019(3) 0.012(3) C56 0.067(5) 0.069(4) 0.082(5) 0.036(4) 0.027(4) 0.016(4) C57 0.075(5) 0.058(4) 0.095(6) 0.032(4) 0.026(5) 0.013(4) C58 0.072(5) 0.060(4) 0.079(5) 0.034(4) 0.024(4) 0.016(4) C59 0.079(5) 0.075(5) 0.078(5) 0.042(4) 0.029(4) 0.031(4) C60 0.063(4) 0.061(4) 0.063(4) 0.032(3) 0.017(3) 0.011(4) C61 0.064(4) 0.067(4) 0.058(3) 0.025(3) 0.019(3) 0.035(4) C62 0.069(4) 0.073(4) 0.058(3) 0.026(3) 0.015(3) 0.036(4) C63 0.073(5) 0.086(5) 0.062(4) 0.029(4) 0.022(4) 0.038(5) C64 0.081(5) 0.089(6) 0.072(4) 0.040(4) 0.028(4) 0.036(5) C65 0.094(6) 0.079(5) 0.067(4) 0.040(4) 0.027(4) 0.044(5) C66 0.083(5) 0.076(4) 0.059(3) 0.032(3) 0.021(4) 0.046(4) C67 0.063(4) 0.065(4) 0.083(5) 0.034(4) 0.005(4) 0.031(4) C68 0.069(6) 0.061(5) 0.161(10) 0.020(6) 0.029(7) 0.026(5) C69 0.060(6) 0.087(8) 0.27(2) 0.051(11) 0.037(10) 0.021(6) C70 0.084(8) 0.066(6) 0.146(10) 0.004(7) -0.024(8) 0.029(6) C71 0.115(9) 0.070(6) 0.074(5) 0.021(5) -0.005(6) 0.032(6) C72 0.124(8) 0.064(4) 0.060(4) 0.026(4) 0.017(5) 0.039(5) C73 0.072(4) 0.069(4) 0.068(4) 0.035(4) 0.028(4) 0.041(4) C74 0.071(5) 0.066(4) 0.062(4) 0.021(4) -0.001(4) 0.026(4) C75 0.111(7) 0.084(6) 0.087(5) 0.044(5) 0.015(5) 0.055(6) C76 0.088(6) 0.098(6) 0.073(4) 0.047(5) 0.023(4) 0.054(5) C77 0.071(5) 0.074(5) 0.088(5) 0.035(4) 0.007(4) 0.033(4) C78 0.064(4) 0.065(4) 0.087(5) 0.032(4) 0.007(4) 0.030(4) C79 0.049(3) 0.067(4) 0.052(3) 0.022(3) 0.007(3) 0.020(3) C80 0.054(4) 0.086(5) 0.065(4) 0.040(4) 0.014(3) 0.012(4) C81 0.069(5) 0.148(9) 0.061(4) 0.043(6) 0.029(4) 0.034(6) C82 0.059(6) 0.195(14) 0.051(5) 0.032(7) 0.010(5) 0.033(8) C83 0.102(9) 0.202(14) 0.048(4) 0.010(7) 0.009(5) 0.098(10) C84 0.070(5) 0.105(7) 0.066(4) 0.014(5) 0.008(4) 0.046(5) C85 0.053(3) 0.061(4) 0.067(4) 0.037(3) 0.014(3) 0.024(3) C86 0.053(3) 0.062(4) 0.072(4) 0.038(3) 0.012(3) 0.021(3) C87 0.067(4) 0.072(4) 0.076(4) 0.046(4) 0.026(4) 0.031(4) C88 0.064(4) 0.072(4) 0.065(4) 0.037(4) 0.015(3) 0.026(4) C89 0.063(4) 0.074(4) 0.068(4) 0.041(4) 0.013(3) 0.024(4) C90 0.055(4) 0.066(4) 0.071(4) 0.039(4) 0.016(3) 0.021(3) C91 0.055(3) 0.062(4) 0.071(4) 0.040(3) 0.017(3) 0.023(3) C92 0.076(5) 0.075(5) 0.079(5) 0.047(4) 0.022(4) 0.034(4) C93 0.109(7) 0.098(6) 0.091(6) 0.061(5) 0.029(5) 0.060(6) C94 0.093(6) 0.092(6) 0.122(7) 0.066(6) 0.040(6) 0.056(6) C95 0.093(6) 0.081(5) 0.086(5) 0.046(4) 0.040(5) 0.050(5) C96 0.069(4) 0.078(5) 0.070(4) 0.042(4) 0.023(4) 0.038(4) C97 0.086(5) 0.076(5) 0.065(4) 0.040(4) 0.016(4) 0.035(4) C98 0.116(7) 0.087(5) 0.069(4) 0.043(4) 0.023(5) 0.057(6) C99 0.200(13) 0.098(7) 0.089(6) 0.052(6) 0.034(8) 0.087(9) C100 0.208(15) 0.118(9) 0.144(11) 0.091(9) 0.066(10) 0.102(10) C101 0.215(15) 0.115(8) 0.103(7) 0.078(7) 0.060(9) 0.090(10) C102 0.170(11) 0.112(7) 0.086(6) 0.065(6) 0.049(7) 0.087(8) C103 0.062(4) 0.070(4) 0.057(3) 0.022(3) 0.009(3) 0.026(4) C104 0.076(5) 0.104(7) 0.077(5) 0.033(5) 0.014(4) 0.043(6) C105 0.063(6) 0.149(11) 0.091(6) 0.030(7) 0.011(5) 0.055(7) C106 0.070(6) 0.096(7) 0.117(9) 0.027(7) 0.034(6) 0.025(6) C107 0.082(6) 0.068(5) 0.116(7) 0.026(5) 0.043(6) 0.028(5) C108 0.072(5) 0.069(4) 0.082(5) 0.033(4) 0.032(4) 0.031(4) C109 0.071(4) 0.076(4) 0.056(3) 0.045(3) 0.019(3) 0.031(4) C110 0.079(5) 0.070(4) 0.053(3) 0.037(3) 0.021(3) 0.029(4) C111 0.082(5) 0.077(4) 0.061(4) 0.041(4) 0.025(4) 0.041(4) C112 0.101(6) 0.070(4) 0.062(4) 0.037(4) 0.031(4) 0.037(5) C113 0.085(5) 0.070(4) 0.053(3) 0.031(3) 0.013(4) 0.027(4) C114 0.073(4) 0.078(5) 0.059(4) 0.039(4) 0.015(3) 0.025(4) C115 0.085(5) 0.072(5) 0.082(5) 0.044(4) 0.015(4) 0.033(5) C116 0.116(8) 0.094(6) 0.109(7) 0.069(6) 0.041(6) 0.047(6) C117 0.126(9) 0.085(6) 0.113(8) 0.063(6) 0.033(7) 0.028(7) C118 0.113(8) 0.111(8) 0.105(7) 0.066(7) 0.044(7) 0.037(7) C119 0.082(6) 0.080(5) 0.077(5) 0.031(5) 0.011(5) 0.020(5) C120 0.072(5) 0.074(5) 0.070(4) 0.030(4) 0.006(4) 0.014(4) C121 0.104(6) 0.077(5) 0.072(4) 0.041(4) 0.023(4) 0.054(5) C122 0.079(5) 0.096(6) 0.105(6) 0.068(6) 0.023(5) 0.040(5) C123 0.093(6) 0.105(7) 0.125(8) 0.073(7) 0.036(6) 0.057(6) C124 0.097(7) 0.097(6) 0.081(5) 0.044(5) 0.013(5) 0.052(6) C125 0.122(9) 0.170(12) 0.108(8) 0.089(9) 0.023(7) 0.075(10) C126 0.097(6) 0.133(8) 0.094(6) 0.078(7) 0.026(5) 0.057(7) C127 0.104(6) 0.071(4) 0.075(4) 0.045(4) 0.026(4) 0.043(5) C128 0.082(5) 0.076(5) 0.084(5) 0.050(4) 0.020(4) 0.030(4) C129 0.112(8) 0.071(5) 0.074(5) 0.034(4) 0.014(5) 0.021(6) C130 0.142(10) 0.070(5) 0.082(6) 0.038(5) 0.016(7) 0.026(7) C131 0.219(15) 0.089(7) 0.089(6) 0.058(6) 0.049(9) 0.084(9) C132 0.144(9) 0.086(6) 0.087(6) 0.051(5) 0.023(6) 0.061(7) C133 0.049(3) 0.060(4) 0.059(3) 0.027(3) 0.016(3) 0.025(3) C134 0.056(4) 0.068(4) 0.066(4) 0.030(3) 0.022(3) 0.029(3) C135 0.067(4) 0.058(4) 0.072(4) 0.020(4) 0.018(4) 0.027(4) C136 0.057(4) 0.056(4) 0.078(4) 0.030(4) 0.014(4) 0.021(3) C137 0.061(4) 0.059(4) 0.080(4) 0.033(4) 0.026(4) 0.025(4) C138 0.052(3) 0.056(3) 0.064(3) 0.024(3) 0.021(3) 0.026(3) C139 0.055(4) 0.075(4) 0.077(4) 0.043(4) 0.025(3) 0.035(4) C140 0.058(4) 0.080(5) 0.106(6) 0.055(5) 0.026(4) 0.033(4) C141 0.085(6) 0.089(6) 0.108(6) 0.066(5) 0.032(5) 0.042(5) C142 0.095(6) 0.103(6) 0.103(6) 0.070(6) 0.048(5) 0.059(6) C143 0.080(5) 0.109(6) 0.083(5) 0.060(5) 0.039(4) 0.060(5) C144 0.055(4) 0.086(5) 0.076(4) 0.046(4) 0.025(3) 0.034(4) C145 0.048(3) 0.056(3) 0.068(4) 0.024(3) 0.014(3) 0.019(3) C146 0.048(4) 0.061(4) 0.072(4) 0.021(3) 0.011(3) 0.022(3) C147 0.064(5) 0.070(5) 0.078(5) 0.005(4) 0.015(4) 0.033(4) C148 0.073(5) 0.103(7) 0.076(5) 0.010(5) 0.016(5) 0.044(6) C149 0.078(6) 0.094(6) 0.077(5) 0.020(5) 0.016(5) 0.044(5) C150 0.061(4) 0.072(4) 0.060(4) 0.019(3) 0.009(3) 0.033(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 S1 2.4729(17) . ? Ag1 S6 2.5189(18) . ? Ag1 S1 2.6856(17) 2_666 ? Ag1 Ag4 2.9081(10) . ? Ag1 Ag10 2.9435(10) . ? Ag1 Ag7A 2.9569(15) 2_666 ? Ag1 Ag1 3.2887(16) 2_666 ? Ag1A S11 2.212(3) 2_666 ? Ag1A S1 2.524(3) 2_666 ? Ag1A S1 2.762(2) . ? Ag1A Ag7B 2.763(3) 2_666 ? Ag1A Ag8B 3.032(3) . ? Ag1A Ag2 3.078(2) 2_666 ? Ag1A Ag4 3.317(2) . ? Ag1B S13 2.147(3) 2_666 ? Ag1B S1 2.514(3) 2_666 ? Ag1B S1 2.764(3) . ? Ag1B Ag10 3.228(3) . ? Ag1B Ag2 3.356(3) . ? Ag2 O7 2.449(4) . ? Ag2 S1 2.4947(16) . ? Ag2 S10 2.5771(17) . ? Ag2 Ag7A 2.7871(13) . ? Ag2 S2 2.7953(17) . ? Ag2 Ag1A 3.078(2) 2_666 ? Ag2 Ag5 3.0831(7) . ? Ag2 Ag7B 3.323(2) . ? Ag2 Ag6 3.3566(7) . ? Ag3 O1 2.426(5) . ? Ag3 S1 2.5050(17) . ? Ag3 S12 2.5658(16) . ? Ag3 S4 2.664(2) . ? Ag3 Ag8A 2.8614(14) . ? Ag3 Ag5 3.0642(7) . ? Ag3 Ag9 3.1998(7) . ? Ag3 Ag8B 3.3483(18) . ? Ag4 O3 2.503(4) . ? Ag4 S1 2.5145(17) . ? Ag4 S7 2.5933(16) . ? Ag4 S8 2.6891(14) . ? Ag4 Ag5 3.1233(6) . ? Ag4 Ag8A 3.2587(14) . ? Ag5 S2 2.5028(17) . ? Ag5 S8 2.5060(15) . ? Ag5 S4 2.5111(16) . ? Ag6 P7 2.4124(16) . ? Ag6 S10 2.5595(16) . ? Ag6 S3 2.610(2) . ? Ag6 S2 2.7975(18) . ? Ag7A S6 2.6448(18) 2_666 ? Ag7A S3 2.650(2) . ? Ag7A S11 2.699(2) . ? Ag7A S1 2.925(2) . ? Ag7A Ag1 2.9570(15) 2_666 ? Ag7A Ag14 3.2328(13) . ? Ag7B S3 2.337(2) . ? Ag7B S11 2.500(2) . ? Ag7B S6 2.636(2) 2_666 ? Ag7B Ag1A 2.763(3) 2_666 ? Ag7B Ag14 3.2541(16) . ? Ag8A S11 2.609(2) 2_666 ? Ag8A S5 2.650(2) . ? Ag8A S13 2.654(2) . ? Ag8B S5 2.363(2) . ? Ag8B S13 2.527(2) . ? Ag8B S11 2.568(2) 2_666 ? Ag8B Ag11 3.3670(18) . ? Ag9 P8 2.4135(16) . ? Ag9 S5 2.5856(17) . ? Ag9 S12 2.6066(17) . ? Ag9 S4 2.8274(18) . ? Ag10 S9 2.4373(16) . ? Ag10 S6 2.6079(15) . ? Ag10 S13 2.6731(18) 2_666 ? Ag10 Ag13 3.2002(8) . ? Ag11 P9 2.4085(18) . ? Ag11 S11 2.5141(18) 2_666 ? Ag11 S7 2.6191(15) . ? Ag12 P10 2.4104(17) . ? Ag12 S7 2.5521(14) . ? Ag12 S9 2.6289(17) . ? Ag12 S8 2.8128(15) . ? Ag13 P11 2.4077(19) . ? Ag13 S13 2.510(2) 2_666 ? Ag13 S10 2.6266(16) . ? Ag14 P12 2.4153(16) . ? Ag14 S6 2.5132(15) 2_666 ? Ag14 S12 2.6118(17) . ? S1 Ag1B 2.514(3) 2_666 ? S1 Ag1A 2.524(3) 2_666 ? S1 Ag1 2.6857(17) 2_666 ? S2 P1 2.071(2) . ? S3 P1 2.037(3) . ? S4 P2 2.066(2) . ? S5 P2 2.039(2) . ? S6 P3 2.086(2) . ? S6 Ag14 2.5131(15) 2_666 ? S6 Ag7B 2.636(2) 2_666 ? S6 Ag7A 2.6447(18) 2_666 ? S7 P3 2.071(2) . ? S8 P4 2.061(2) . ? S9 P4 2.050(2) . ? S10 P5 2.076(2) . ? S11 P5 2.082(2) . ? S11 Ag1A 2.212(3) 2_666 ? S11 Ag11 2.5141(18) 2_666 ? S11 Ag8B 2.568(2) 2_666 ? S11 Ag8A 2.609(2) 2_666 ? S12 P6 2.056(2) . ? S13 P6 2.087(2) . ? S13 Ag1B 2.147(3) 2_666 ? S13 Ag13 2.510(2) 2_666 ? S13 Ag10 2.6732(18) 2_666 ? P1 O1 1.497(5) . ? P1 C1B 1.810(8) . ? P1 C1A 1.870(6) . ? P2 O3 1.506(4) . ? P2 C8 1.791(6) . ? P3 O5 1.486(4) . ? P3 C15 1.818(6) . ? P4 O7 1.506(5) . ? P4 C22 1.817(6) . ? P5 O9 1.489(4) . ? P5 C29 1.821(6) . ? P6 O11 1.493(5) . ? P6 C36 1.803(7) . ? P7 C49 1.813(8) . ? P7 C43 1.828(7) . ? P7 C55 1.829(8) . ? P8 C67 1.819(8) . ? P8 C73 1.823(7) . ? P8 C61 1.830(7) . ? P9 C85 1.825(7) . ? P9 C91 1.827(7) . ? P9 C79 1.831(7) . ? P10 C97 1.814(8) . ? P10 C103 1.819(8) . ? P10 C109 1.824(7) . ? P11 C121 1.809(9) . ? P11 C115 1.829(9) . ? P11 C127 1.835(8) . ? P12 C133 1.815(7) . ? P12 C145 1.827(7) . ? P12 C139 1.832(7) . ? O4 C11 1.387(8) . ? O4 C14 1.428(10) . ? O6 C18 1.368(10) . ? O6 C21 1.389(16) . ? O8 C25 1.379(9) . ? O8 C28 1.445(15) . ? O10 C32 1.385(9) . ? O10 C35 1.424(16) . ? O12 C42A 1.33(3) . ? O12 C42B 1.38(3) . ? O12 C39 1.384(11) . ? O14 C158 1.428(16) . ? O14 C155 1.472(16) . ? O15 C162 1.39(2) . ? O15 C159 1.52(3) . ? O16 C166 1.345(14) . ? O16 C163 1.486(15) . ? O17 C170 1.379(19) . ? O17 C167 1.44(3) . ? C1A C2A 1.3900 . ? C1A C6A 1.3900 . ? C2A C3A 1.3900 . ? C3A C4A 1.3900 . ? C4A O2A 1.382(15) . ? C4A C5A 1.3900 . ? C5A C6A 1.3900 . ? O2A C7A 1.57(4) . ? C1B C2B 1.3900 . ? C1B C6B 1.3900 . ? C2B C3B 1.3900 . ? C3B C4B 1.3900 . ? C4B C5B 1.3900 . ? C4B O2B 1.39(2) . ? C5B C6B 1.3900 . ? O2B C7B 1.45(5) . ? C8 C13 1.405(9) . ? C8 C9 1.405(9) . ? C9 C10 1.380(10) . ? C10 C11 1.382(10) . ? C11 C12 1.381(10) . ? C12 C13 1.377(10) . ? C15 C20 1.371(10) . ? C15 C16 1.371(10) . ? C16 C17 1.389(10) . ? C17 C18 1.377(12) . ? C18 C19 1.376(14) . ? C19 C20 1.392(11) . ? C22 C23 1.358(10) . ? C22 C27 1.370(11) . ? C23 C24 1.388(9) . ? C24 C25 1.369(13) . ? C25 C26 1.372(17) . ? C26 C27 1.404(11) . ? C29 C34 1.365(10) . ? C29 C30 1.405(10) . ? C30 C31 1.381(11) . ? C31 C32 1.362(13) . ? C32 C33 1.400(13) . ? C33 C34 1.397(11) . ? C36 C37 1.374(11) . ? C36 C41 1.412(11) . ? C37 C38 1.402(13) . ? C38 C39 1.433(17) . ? C39 C40 1.380(15) . ? C40 C41 1.374(12) . ? C43 C44 1.372(11) . ? C43 C48 1.386(11) . ? C44 C45 1.376(11) . ? C45 C46 1.410(16) . ? C46 C47 1.346(17) . ? C47 C48 1.389(13) . ? C49 C54 1.392(10) . ? C49 C50 1.408(10) . ? C50 C51 1.383(12) . ? C51 C52 1.386(15) . ? C52 C53 1.378(15) . ? C53 C54 1.388(13) . ? C55 C60 1.390(11) . ? C55 C56 1.404(10) . ? C56 C57 1.380(12) . ? C57 C58 1.391(12) . ? C58 C59 1.373(11) . ? C59 C60 1.381(11) . ? C61 C66 1.391(10) . ? C61 C62 1.394(9) . ? C62 C63 1.382(11) . ? C63 C64 1.396(12) . ? C64 C65 1.380(11) . ? C65 C66 1.400(11) . ? C67 C68 1.374(13) . ? C67 C72 1.413(11) . ? C68 C69 1.401(16) . ? C69 C70 1.39(2) . ? C70 C71 1.305(18) . ? C71 C72 1.360(13) . ? C73 C74 1.367(11) . ? C73 C78 1.392(11) . ? C74 C75 1.449(11) . ? C75 C76 1.358(13) . ? C76 C77 1.377(12) . ? C77 C78 1.384(11) . ? C79 C80 1.379(11) . ? C79 C84 1.405(11) . ? C80 C81 1.395(11) . ? C81 C82 1.304(19) . ? C82 C83 1.40(2) . ? C83 C84 1.403(16) . ? C85 C90 1.406(10) . ? C85 C86 1.410(9) . ? C86 C87 1.394(10) . ? C87 C88 1.381(10) . ? C88 C89 1.387(10) . ? C89 C90 1.360(10) . ? C91 C96 1.377(10) . ? C91 C92 1.411(10) . ? C92 C93 1.403(11) . ? C93 C94 1.397(13) . ? C94 C95 1.386(13) . ? C95 C96 1.396(10) . ? C97 C102 1.390(12) . ? C97 C98 1.393(11) . ? C98 C99 1.383(12) . ? C99 C100 1.404(16) . ? C100 C101 1.371(17) . ? C101 C102 1.385(13) . ? C103 C104 1.395(11) . ? C103 C108 1.407(11) . ? C104 C105 1.425(15) . ? C105 C106 1.345(17) . ? C106 C107 1.373(17) . ? C107 C108 1.376(12) . ? C109 C114 1.402(10) . ? C109 C110 1.401(10) . ? C110 C111 1.365(10) . ? C111 C112 1.394(11) . ? C112 C113 1.359(12) . ? C113 C114 1.373(11) . ? C115 C116 1.398(12) . ? C115 C120 1.402(12) . ? C116 C117 1.369(15) . ? C117 C118 1.389(16) . ? C118 C119 1.395(14) . ? C119 C120 1.356(13) . ? C121 C126 1.397(11) . ? C121 C122 1.421(12) . ? C122 C123 1.386(13) . ? C123 C124 1.340(13) . ? C124 C125 1.352(16) . ? C125 C126 1.375(15) . ? C127 C128 1.374(12) . ? C127 C132 1.387(13) . ? C128 C129 1.375(12) . ? C129 C130 1.397(16) . ? C130 C131 1.390(18) . ? C131 C132 1.412(14) . ? C133 C138 1.389(8) . ? C133 C134 1.408(9) . ? C134 C135 1.404(10) . ? C135 C136 1.392(10) . ? C136 C137 1.362(10) . ? C137 C138 1.389(9) . ? C139 C144 1.397(10) . ? C139 C140 1.403(10) . ? C140 C141 1.367(11) . ? C141 C142 1.382(13) . ? C142 C143 1.378(12) . ? C143 C144 1.369(10) . ? C145 C150 1.387(10) . ? C145 C146 1.399(9) . ? C146 C147 1.377(10) . ? C147 C148 1.412(14) . ? C148 C149 1.397(12) . ? C149 C150 1.386(11) . ? O13 C151 1.387(13) . ? O13 C154 1.459(11) . ? C151 C152 1.480(14) . ? C152 C153 1.461(13) . ? C153 C154 1.511(11) . ? C155 C156 1.48(2) . ? C156 C157 1.47(2) . ? C157 C158 1.53(2) . ? C159 C160 1.42(3) . ? C160 C161 1.52(3) . ? C161 C162 1.45(3) . ? C163 C164 1.423(15) . ? C164 C165 1.501(15) . ? C165 C166 1.527(17) . ? C167 C168 1.45(3) . ? C168 C169 1.57(2) . ? C169 C170 1.47(2) . ? O18 C173 1.60(3) . ? O18 C171 1.66(4) . ? C171 C172 1.67(4) . ? C173 C174 1.52(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Ag1 S6 143.10(6) . . ? S1 Ag1 S1 100.91(5) . 2_666 ? S6 Ag1 S1 109.85(5) . 2_666 ? S1 Ag1 Ag4 55.00(4) . . ? S6 Ag1 Ag4 88.16(4) . . ? S1 Ag1 Ag4 143.78(5) 2_666 . ? S1 Ag1 Ag10 108.16(5) . . ? S6 Ag1 Ag10 56.39(4) . . ? S1 Ag1 Ag10 142.42(5) 2_666 . ? Ag4 Ag1 Ag10 73.75(2) . . ? S1 Ag1 Ag7A 127.43(6) . 2_666 ? S6 Ag1 Ag7A 57.09(4) . 2_666 ? S1 Ag1 Ag7A 62.23(5) 2_666 2_666 ? Ag4 Ag1 Ag7A 108.32(5) . 2_666 ? Ag10 Ag1 Ag7A 113.32(4) . 2_666 ? S1 Ag1 Ag1 53.31(4) . 2_666 ? S6 Ag1 Ag1 151.47(6) . 2_666 ? S1 Ag1 Ag1 47.59(4) 2_666 2_666 ? Ag4 Ag1 Ag1 103.15(4) . 2_666 ? Ag10 Ag1 Ag1 151.84(6) . 2_666 ? Ag7A Ag1 Ag1 94.39(4) 2_666 2_666 ? S11 Ag1A S1 139.37(10) 2_666 2_666 ? S11 Ag1A S1 122.99(10) 2_666 . ? S1 Ag1A S1 97.59(8) 2_666 . ? S11 Ag1A Ag7B 59.11(7) 2_666 2_666 ? S1 Ag1A Ag7B 88.98(8) 2_666 2_666 ? S1 Ag1A Ag7B 146.39(11) . 2_666 ? S11 Ag1A Ag8B 56.03(7) 2_666 . ? S1 Ag1A Ag8B 141.35(11) 2_666 . ? S1 Ag1A Ag8B 79.29(7) . . ? Ag7B Ag1A Ag8B 114.94(8) 2_666 . ? S11 Ag1A Ag2 91.03(8) 2_666 2_666 ? S1 Ag1A Ag2 51.75(5) 2_666 2_666 ? S1 Ag1A Ag2 138.61(9) . 2_666 ? Ag7B Ag1A Ag2 69.11(6) 2_666 2_666 ? Ag8B Ag1A Ag2 106.91(8) . 2_666 ? S11 Ag1A Ag4 84.59(8) 2_666 . ? S1 Ag1A Ag4 130.63(9) 2_666 . ? S1 Ag1A Ag4 47.80(5) . . ? Ag7B Ag1A Ag4 104.29(8) 2_666 . ? Ag8B Ag1A Ag4 74.74(6) . . ? Ag2 Ag1A Ag4 173.35(9) 2_666 . ? S13 Ag1B S1 128.04(14) 2_666 2_666 ? S13 Ag1B S1 134.18(13) 2_666 . ? S1 Ag1B S1 97.77(8) 2_666 . ? S13 Ag1B Ag10 55.33(8) 2_666 . ? S1 Ag1B Ag10 135.91(12) 2_666 . ? S1 Ag1B Ag10 94.04(10) . . ? S13 Ag1B Ag2 90.76(10) 2_666 . ? S1 Ag1B Ag2 136.66(9) 2_666 . ? S1 Ag1B Ag2 46.89(5) . . ? Ag10 Ag1B Ag2 79.25(6) . . ? O7 Ag2 S1 118.58(11) . . ? O7 Ag2 S10 81.45(11) . . ? S1 Ag2 S10 144.98(5) . . ? O7 Ag2 Ag7A 173.61(11) . . ? S1 Ag2 Ag7A 66.99(5) . . ? S10 Ag2 Ag7A 92.16(5) . . ? O7 Ag2 S2 87.81(11) . . ? S1 Ag2 S2 109.83(5) . . ? S10 Ag2 S2 98.65(5) . . ? Ag7A Ag2 S2 93.15(5) . . ? O7 Ag2 Ag1A 133.38(12) . 2_666 ? S1 Ag2 Ag1A 52.60(5) . 2_666 ? S10 Ag2 Ag1A 92.51(5) . 2_666 ? Ag7A Ag2 Ag1A 46.49(5) . 2_666 ? S2 Ag2 Ag1A 138.63(6) . 2_666 ? O7 Ag2 Ag5 79.84(10) . . ? S1 Ag2 Ag5 70.96(4) . . ? S10 Ag2 Ag5 143.84(4) . . ? Ag7A Ag2 Ag5 105.59(3) . . ? S2 Ag2 Ag5 50.10(4) . . ? Ag1A Ag2 Ag5 122.62(4) 2_666 . ? O7 Ag2 Ag7B 162.83(11) . . ? S1 Ag2 Ag7B 77.78(5) . . ? S10 Ag2 Ag7B 81.73(5) . . ? Ag7A Ag2 Ag7B 10.97(4) . . ? S2 Ag2 Ag7B 91.31(5) . . ? Ag1A Ag2 Ag7B 50.97(5) 2_666 . ? Ag5 Ag2 Ag7B 112.43(3) . . ? O7 Ag2 Ag1B 101.27(12) . . ? S1 Ag2 Ag1B 53.98(6) . . ? S10 Ag2 Ag1B 96.04(6) . . ? Ag7A Ag2 Ag1B 79.35(5) . . ? S2 Ag2 Ag1B 163.74(6) . . ? Ag1A Ag2 Ag1B 33.08(7) 2_666 . ? Ag5 Ag2 Ag1B 117.81(6) . . ? Ag7B Ag2 Ag1B 83.93(6) . . ? O7 Ag2 Ag6 96.89(11) . . ? S1 Ag2 Ag6 141.29(4) . . ? S10 Ag2 Ag6 48.97(4) . . ? Ag7A Ag2 Ag6 78.72(3) . . ? S2 Ag2 Ag6 53.15(4) . . ? Ag1A Ag2 Ag6 113.59(5) 2_666 . ? Ag5 Ag2 Ag6 103.247(19) . . ? Ag7B Ag2 Ag6 69.20(3) . . ? Ag1B Ag2 Ag6 137.27(6) . . ? O1 Ag3 S1 112.81(15) . . ? O1 Ag3 S12 83.85(13) . . ? S1 Ag3 S12 137.08(6) . . ? O1 Ag3 S4 88.5(2) . . ? S1 Ag3 S4 112.99(5) . . ? S12 Ag3 S4 106.43(5) . . ? O1 Ag3 Ag8A 177.86(17) . . ? S1 Ag3 Ag8A 67.69(5) . . ? S12 Ag3 Ag8A 94.41(5) . . ? S4 Ag3 Ag8A 93.18(5) . . ? O1 Ag3 Ag5 78.24(15) . . ? S1 Ag3 Ag5 71.17(4) . . ? S12 Ag3 Ag5 151.35(4) . . ? S4 Ag3 Ag5 51.42(4) . . ? Ag8A Ag3 Ag5 103.84(3) . . ? O1 Ag3 Ag9 97.97(16) . . ? S1 Ag3 Ag9 147.85(4) . . ? S12 Ag3 Ag9 52.36(4) . . ? S4 Ag3 Ag9 56.77(4) . . ? Ag8A Ag3 Ag9 81.90(3) . . ? Ag5 Ag3 Ag9 108.12(2) . . ? O1 Ag3 Ag8B 169.11(13) . . ? S1 Ag3 Ag8B 77.00(5) . . ? S12 Ag3 Ag8B 85.60(5) . . ? S4 Ag3 Ag8B 91.87(5) . . ? Ag8A Ag3 Ag8B 9.67(4) . . ? Ag5 Ag3 Ag8B 110.35(4) . . ? Ag9 Ag3 Ag8B 73.30(3) . . ? O3 Ag4 S1 114.20(11) . . ? O3 Ag4 S7 78.93(10) . . ? S1 Ag4 S7 151.87(5) . . ? O3 Ag4 S8 83.17(11) . . ? S1 Ag4 S8 113.04(5) . . ? S7 Ag4 S8 92.56(5) . . ? O3 Ag4 Ag1 145.38(11) . . ? S1 Ag4 Ag1 53.67(4) . . ? S7 Ag4 Ag1 100.95(4) . . ? S8 Ag4 Ag1 131.11(4) . . ? O3 Ag4 Ag5 77.90(10) . . ? S1 Ag4 Ag5 70.02(4) . . ? S7 Ag4 Ag5 138.11(3) . . ? S8 Ag4 Ag5 50.41(3) . . ? Ag1 Ag4 Ag5 117.76(3) . . ? O3 Ag4 Ag8A 65.92(11) . . ? S1 Ag4 Ag8A 61.09(5) . . ? S7 Ag4 Ag8A 107.64(4) . . ? S8 Ag4 Ag8A 137.99(4) . . ? Ag1 Ag4 Ag8A 81.64(3) . . ? Ag5 Ag4 Ag8A 93.93(3) . . ? O3 Ag4 Ag1A 109.04(12) . . ? S1 Ag4 Ag1A 54.47(5) . . ? S7 Ag4 Ag1A 98.30(5) . . ? S8 Ag4 Ag1A 164.96(5) . . ? Ag1 Ag4 Ag1A 36.36(4) . . ? Ag5 Ag4 Ag1A 122.12(4) . . ? Ag8A Ag4 Ag1A 47.39(5) . . ? S2 Ag5 S8 120.26(5) . . ? S2 Ag5 S4 120.57(6) . . ? S8 Ag5 S4 115.83(6) . . ? S2 Ag5 Ag3 95.51(4) . . ? S8 Ag5 Ag3 132.90(4) . . ? S4 Ag5 Ag3 56.04(5) . . ? S2 Ag5 Ag2 58.97(4) . . ? S8 Ag5 Ag2 92.49(4) . . ? S4 Ag5 Ag2 136.17(5) . . ? Ag3 Ag5 Ag2 80.131(18) . . ? S2 Ag5 Ag4 133.33(4) . . ? S8 Ag5 Ag4 55.78(3) . . ? S4 Ag5 Ag4 93.86(4) . . ? Ag3 Ag5 Ag4 77.617(17) . . ? Ag2 Ag5 Ag4 74.421(17) . . ? P7 Ag6 S10 124.46(6) . . ? P7 Ag6 S3 120.13(7) . . ? S10 Ag6 S3 110.22(5) . . ? P7 Ag6 S2 113.50(6) . . ? S10 Ag6 S2 99.02(5) . . ? S3 Ag6 S2 76.52(6) . . ? P7 Ag6 Ag2 153.50(5) . . ? S10 Ag6 Ag2 49.42(4) . . ? S3 Ag6 Ag2 81.42(5) . . ? S2 Ag6 Ag2 53.09(3) . . ? S6 Ag7A S3 111.36(7) 2_666 . ? S6 Ag7A S11 97.15(6) 2_666 . ? S3 Ag7A S11 111.17(8) . . ? S6 Ag7A Ag2 151.19(7) 2_666 . ? S3 Ag7A Ag2 92.61(5) . . ? S11 Ag7A Ag2 88.30(5) . . ? S6 Ag7A S1 99.67(6) 2_666 . ? S3 Ag7A S1 128.42(7) . . ? S11 Ag7A S1 104.27(6) . . ? Ag2 Ag7A S1 51.72(4) . . ? S6 Ag7A Ag1 53.09(4) 2_666 2_666 ? S3 Ag7A Ag1 161.20(7) . 2_666 ? S11 Ag7A Ag1 83.33(5) . 2_666 ? Ag2 Ag7A Ag1 99.95(4) . 2_666 ? S1 Ag7A Ag1 54.33(4) . 2_666 ? S6 Ag7A Ag14 49.39(4) 2_666 . ? S3 Ag7A Ag14 72.24(6) . . ? S11 Ag7A Ag14 140.30(6) . . ? Ag2 Ag7A Ag14 131.39(5) . . ? S1 Ag7A Ag14 102.40(5) . . ? Ag1 Ag7A Ag14 88.95(4) 2_666 . ? S3 Ag7B S11 131.67(10) . . ? S3 Ag7B S6 123.06(9) . 2_666 ? S11 Ag7B S6 102.54(6) . 2_666 ? S3 Ag7B Ag1A 146.06(10) . 2_666 ? S11 Ag7B Ag1A 49.39(7) . 2_666 ? S6 Ag7B Ag1A 79.75(8) 2_666 2_666 ? S3 Ag7B Ag14 75.53(7) . . ? S11 Ag7B Ag14 151.69(6) . . ? S6 Ag7B Ag14 49.15(4) 2_666 . ? Ag1A Ag7B Ag14 114.67(8) 2_666 . ? S3 Ag7B Ag2 86.17(6) . . ? S11 Ag7B Ag2 80.71(6) . . ? S6 Ag7B Ag2 123.60(8) 2_666 . ? Ag1A Ag7B Ag2 59.92(6) 2_666 . ? Ag14 Ag7B Ag2 113.16(6) . . ? S11 Ag8A S5 113.77(8) 2_666 . ? S11 Ag8A S13 100.03(7) 2_666 . ? S5 Ag8A S13 110.63(7) . . ? S11 Ag8A Ag3 152.77(7) 2_666 . ? S5 Ag8A Ag3 87.96(5) . . ? S13 Ag8A Ag3 86.33(6) . . ? S11 Ag8A Ag4 80.12(5) 2_666 . ? S5 Ag8A Ag4 105.11(6) . . ? S13 Ag8A Ag4 140.41(7) . . ? Ag3 Ag8A Ag4 78.35(3) . . ? S5 Ag8B S13 126.16(9) . . ? S5 Ag8B S11 126.53(9) . 2_666 ? S13 Ag8B S11 104.65(8) . 2_666 ? S5 Ag8B Ag1A 151.04(10) . . ? S13 Ag8B Ag1A 77.15(8) . . ? S11 Ag8B Ag1A 45.59(6) 2_666 . ? S5 Ag8B Ag3 82.27(6) . . ? S13 Ag8B Ag3 78.62(7) . . ? S11 Ag8B Ag3 127.49(8) 2_666 . ? Ag1A Ag8B Ag3 86.88(6) . . ? S5 Ag8B Ag11 80.29(6) . . ? S13 Ag8B Ag11 152.48(7) . . ? S11 Ag8B Ag11 47.83(5) 2_666 . ? Ag1A Ag8B Ag11 80.70(6) . . ? Ag3 Ag8B Ag11 116.41(5) . . ? P8 Ag9 S5 127.98(6) . . ? P8 Ag9 S12 116.27(6) . . ? S5 Ag9 S12 109.65(5) . . ? P8 Ag9 S4 116.17(6) . . ? S5 Ag9 S4 75.84(5) . . ? S12 Ag9 S4 100.79(5) . . ? P8 Ag9 Ag3 146.96(5) . . ? S5 Ag9 Ag3 82.16(4) . . ? S12 Ag9 Ag3 51.21(4) . . ? S4 Ag9 Ag3 52.02(4) . . ? S9 Ag10 S6 132.43(6) . . ? S9 Ag10 S13 134.39(6) . 2_666 ? S6 Ag10 S13 92.94(6) . 2_666 ? S9 Ag10 Ag1 141.27(5) . . ? S6 Ag10 Ag1 53.55(4) . . ? S13 Ag10 Ag1 64.76(5) 2_666 . ? S9 Ag10 Ag13 85.29(4) . . ? S6 Ag10 Ag13 142.27(4) . . ? S13 Ag10 Ag13 49.61(5) 2_666 . ? Ag1 Ag10 Ag13 98.40(3) . . ? S9 Ag10 Ag1B 144.96(6) . . ? S6 Ag10 Ag1B 71.15(6) . . ? S13 Ag10 Ag1B 41.34(6) 2_666 . ? Ag1 Ag10 Ag1B 24.64(5) . . ? Ag13 Ag10 Ag1B 75.54(5) . . ? P9 Ag11 S11 136.04(6) . 2_666 ? P9 Ag11 S7 115.36(6) . . ? S11 Ag11 S7 98.79(5) 2_666 . ? P9 Ag11 Ag8B 125.69(5) . . ? S11 Ag11 Ag8B 49.19(4) 2_666 . ? S7 Ag11 Ag8B 115.26(5) . . ? P10 Ag12 S7 128.01(6) . . ? P10 Ag12 S9 117.13(6) . . ? S7 Ag12 S9 111.80(5) . . ? P10 Ag12 S8 117.11(5) . . ? S7 Ag12 S8 90.62(4) . . ? S9 Ag12 S8 75.56(5) . . ? P11 Ag13 S13 133.91(7) . 2_666 ? P11 Ag13 S10 112.32(7) . . ? S13 Ag13 S10 102.36(5) 2_666 . ? P11 Ag13 Ag10 118.24(6) . . ? S13 Ag13 Ag10 54.21(4) 2_666 . ? S10 Ag13 Ag10 125.20(4) . . ? P12 Ag14 S6 131.11(6) . 2_666 ? P12 Ag14 S12 109.70(6) . . ? S6 Ag14 S12 101.66(5) 2_666 . ? P12 Ag14 Ag7A 138.19(5) . . ? S6 Ag14 Ag7A 53.03(4) 2_666 . ? S12 Ag14 Ag7A 108.82(4) . . ? P12 Ag14 Ag7B 125.77(6) . . ? S6 Ag14 Ag7B 52.49(4) 2_666 . ? S12 Ag14 Ag7B 122.70(5) . . ? Ag7A Ag14 Ag7B 14.00(3) . . ? Ag1 S1 Ag2 98.72(6) . . ? Ag1 S1 Ag3 156.25(7) . . ? Ag2 S1 Ag3 104.64(6) . . ? Ag1 S1 Ag1B 76.99(7) . 2_666 ? Ag2 S1 Ag1B 145.96(10) . 2_666 ? Ag3 S1 Ag1B 85.88(8) . 2_666 ? Ag1 S1 Ag4 71.33(5) . . ? Ag2 S1 Ag4 97.06(5) . . ? Ag3 S1 Ag4 101.18(6) . . ? Ag1B S1 Ag4 112.80(10) 2_666 . ? Ag1 S1 Ag1A 66.79(7) . 2_666 ? Ag2 S1 Ag1A 75.65(7) . 2_666 ? Ag3 S1 Ag1A 123.19(9) . 2_666 ? Ag1B S1 Ag1A 71.65(10) 2_666 2_666 ? Ag4 S1 Ag1A 135.56(9) . 2_666 ? Ag1 S1 Ag1 79.10(5) . 2_666 ? Ag2 S1 Ag1 116.24(7) . 2_666 ? Ag3 S1 Ag1 94.17(6) . 2_666 ? Ag1B S1 Ag1 29.77(8) 2_666 2_666 ? Ag4 S1 Ag1 138.33(7) . 2_666 ? Ag1A S1 Ag1 44.55(6) 2_666 2_666 ? Ag1 S1 Ag1A 44.02(6) . . ? Ag2 S1 Ag1A 142.38(8) . . ? Ag3 S1 Ag1A 112.95(8) . . ? Ag1B S1 Ag1A 40.72(9) 2_666 . ? Ag4 S1 Ag1A 77.72(7) . . ? Ag1A S1 Ag1A 82.42(8) 2_666 . ? Ag1 S1 Ag1A 60.63(6) 2_666 . ? Ag1 S1 Ag1B 29.11(7) . . ? Ag2 S1 Ag1B 79.13(7) . . ? Ag3 S1 Ag1B 162.73(9) . . ? Ag1B S1 Ag1B 82.23(8) 2_666 . ? Ag4 S1 Ag1B 94.98(8) . . ? Ag1A S1 Ag1B 40.66(9) 2_666 . ? Ag1 S1 Ag1B 69.44(7) 2_666 . ? Ag1A S1 Ag1B 64.50(8) . . ? Ag1 S1 Ag7A 116.15(7) . . ? Ag2 S1 Ag7A 61.29(4) . . ? Ag3 S1 Ag7A 79.67(5) . . ? Ag1B S1 Ag7A 89.90(9) 2_666 . ? Ag4 S1 Ag7A 157.30(7) . . ? Ag1A S1 Ag7A 49.96(6) 2_666 . ? Ag1 S1 Ag7A 63.44(5) 2_666 . ? Ag1A S1 Ag7A 123.20(8) . . ? Ag1B S1 Ag7A 87.80(9) . . ? P1 S2 Ag5 104.97(8) . . ? P1 S2 Ag2 99.98(8) . . ? Ag5 S2 Ag2 70.93(4) . . ? P1 S2 Ag6 82.05(8) . . ? Ag5 S2 Ag6 144.67(7) . . ? Ag2 S2 Ag6 73.76(5) . . ? P1 S3 Ag7B 108.38(12) . . ? P1 S3 Ag6 87.60(8) . . ? Ag7B S3 Ag6 100.00(8) . . ? P1 S3 Ag7A 91.94(10) . . ? Ag7B S3 Ag7A 16.78(5) . . ? Ag6 S3 Ag7A 96.39(7) . . ? P2 S4 Ag5 107.14(7) . . ? P2 S4 Ag3 100.13(8) . . ? Ag5 S4 Ag3 72.54(5) . . ? P2 S4 Ag9 82.52(7) . . ? Ag5 S4 Ag9 143.59(8) . . ? Ag3 S4 Ag9 71.21(5) . . ? P2 S5 Ag8B 102.13(10) . . ? P2 S5 Ag9 89.45(7) . . ? Ag8B S5 Ag9 104.32(8) . . ? P2 S5 Ag8A 88.17(8) . . ? Ag8B S5 Ag8A 15.00(4) . . ? Ag9 S5 Ag8A 98.99(6) . . ? P3 S6 Ag14 110.85(8) . 2_666 ? P3 S6 Ag1 125.69(8) . . ? Ag14 S6 Ag1 119.25(6) 2_666 . ? P3 S6 Ag10 103.24(7) . . ? Ag14 S6 Ag10 119.15(6) 2_666 . ? Ag1 S6 Ag10 70.06(5) . . ? P3 S6 Ag7B 87.29(8) . 2_666 ? Ag14 S6 Ag7B 78.36(5) 2_666 2_666 ? Ag1 S6 Ag7B 83.56(7) . 2_666 ? Ag10 S6 Ag7B 153.01(8) . 2_666 ? P3 S6 Ag7A 103.71(8) . 2_666 ? Ag14 S6 Ag7A 77.57(5) 2_666 2_666 ? Ag1 S6 Ag7A 69.82(5) . 2_666 ? Ag10 S6 Ag7A 139.59(7) . 2_666 ? Ag7B S6 Ag7A 17.23(4) 2_666 2_666 ? P3 S7 Ag12 109.50(7) . . ? P3 S7 Ag4 113.91(8) . . ? Ag12 S7 Ag4 89.46(5) . . ? P3 S7 Ag11 104.12(7) . . ? Ag12 S7 Ag11 145.59(6) . . ? Ag4 S7 Ag11 83.47(4) . . ? P4 S8 Ag5 106.11(8) . . ? P4 S8 Ag4 104.02(7) . . ? Ag5 S8 Ag4 73.82(4) . . ? P4 S8 Ag12 84.39(7) . . ? Ag5 S8 Ag12 155.55(6) . . ? Ag4 S8 Ag12 82.29(4) . . ? P4 S9 Ag10 96.41(7) . . ? P4 S9 Ag12 89.52(7) . . ? Ag10 S9 Ag12 98.09(5) . . ? P5 S10 Ag6 109.98(8) . . ? P5 S10 Ag2 114.76(7) . . ? Ag6 S10 Ag2 81.61(5) . . ? P5 S10 Ag13 104.12(7) . . ? Ag6 S10 Ag13 145.87(7) . . ? Ag2 S10 Ag13 82.91(5) . . ? P5 S11 Ag1A 124.69(11) . 2_666 ? P5 S11 Ag7B 106.23(8) . . ? Ag1A S11 Ag7B 71.50(9) 2_666 . ? P5 S11 Ag11 107.25(9) . 2_666 ? Ag1A S11 Ag11 122.77(8) 2_666 2_666 ? Ag7B S11 Ag11 117.85(8) . 2_666 ? P5 S11 Ag8B 86.40(8) . 2_666 ? Ag1A S11 Ag8B 78.37(9) 2_666 2_666 ? Ag7B S11 Ag8B 149.40(11) . 2_666 ? Ag11 S11 Ag8B 82.98(6) 2_666 2_666 ? P5 S11 Ag8A 101.53(8) . 2_666 ? Ag1A S11 Ag8A 65.89(8) 2_666 2_666 ? Ag7B S11 Ag8A 137.14(10) . 2_666 ? Ag11 S11 Ag8A 83.00(6) 2_666 2_666 ? Ag8B S11 Ag8A 15.82(4) 2_666 2_666 ? P5 S11 Ag7A 109.33(8) . . ? Ag1A S11 Ag7A 55.58(8) 2_666 . ? Ag7B S11 Ag7A 16.94(5) . . ? Ag11 S11 Ag7A 129.36(7) 2_666 . ? Ag8B S11 Ag7A 132.57(9) 2_666 . ? Ag8A S11 Ag7A 121.44(8) 2_666 . ? P6 S12 Ag3 113.03(8) . . ? P6 S12 Ag9 110.69(8) . . ? Ag3 S12 Ag9 76.43(5) . . ? P6 S12 Ag14 104.65(8) . . ? Ag3 S12 Ag14 81.85(5) . . ? Ag9 S12 Ag14 143.53(7) . . ? P6 S13 Ag1B 131.46(13) . 2_666 ? P6 S13 Ag13 106.89(9) . 2_666 ? Ag1B S13 Ag13 115.22(10) 2_666 2_666 ? P6 S13 Ag8B 108.20(9) . . ? Ag1B S13 Ag8B 75.98(11) 2_666 . ? Ag13 S13 Ag8B 114.08(8) 2_666 . ? P6 S13 Ag8A 110.80(9) . . ? Ag1B S13 Ag8A 62.29(10) 2_666 . ? Ag13 S13 Ag8A 125.30(8) 2_666 . ? Ag8B S13 Ag8A 15.58(4) . . ? P6 S13 Ag10 84.32(7) . 2_666 ? Ag1B S13 Ag10 83.33(11) 2_666 2_666 ? Ag13 S13 Ag10 76.18(5) 2_666 2_666 ? Ag8B S13 Ag10 159.26(10) . 2_666 ? Ag8A S13 Ag10 144.40(9) . 2_666 ? O1 P1 C1B 106.8(4) . . ? O1 P1 C1A 112.4(4) . . ? C1B P1 C1A 13.2(4) . . ? O1 P1 S3 111.9(3) . . ? C1B P1 S3 102.9(3) . . ? C1A P1 S3 110.2(3) . . ? O1 P1 S2 114.4(2) . . ? C1B P1 S2 110.8(3) . . ? C1A P1 S2 97.7(3) . . ? S3 P1 S2 109.35(11) . . ? O3 P2 C8 109.7(3) . . ? O3 P2 S5 112.6(2) . . ? C8 P2 S5 107.2(2) . . ? O3 P2 S4 114.02(19) . . ? C8 P2 S4 104.2(2) . . ? S5 P2 S4 108.53(10) . . ? O5 P3 C15 112.3(3) . . ? O5 P3 S7 113.02(18) . . ? C15 P3 S7 104.5(2) . . ? O5 P3 S6 113.08(19) . . ? C15 P3 S6 105.6(2) . . ? S7 P3 S6 107.65(9) . . ? O7 P4 C22 109.0(3) . . ? O7 P4 S9 112.9(2) . . ? C22 P4 S9 108.0(3) . . ? O7 P4 S8 114.51(19) . . ? C22 P4 S8 103.3(2) . . ? S9 P4 S8 108.51(9) . . ? O9 P5 C29 112.1(3) . . ? O9 P5 S10 112.26(18) . . ? C29 P5 S10 104.2(2) . . ? O9 P5 S11 112.74(18) . . ? C29 P5 S11 107.0(2) . . ? S10 P5 S11 108.08(10) . . ? O11 P6 C36 111.7(3) . . ? O11 P6 S12 112.4(2) . . ? C36 P6 S12 104.0(2) . . ? O11 P6 S13 111.1(2) . . ? C36 P6 S13 107.9(2) . . ? S12 P6 S13 109.46(10) . . ? C49 P7 C43 101.9(3) . . ? C49 P7 C55 105.2(3) . . ? C43 P7 C55 104.9(3) . . ? C49 P7 Ag6 114.0(2) . . ? C43 P7 Ag6 115.5(2) . . ? C55 P7 Ag6 114.0(2) . . ? C67 P8 C73 104.0(3) . . ? C67 P8 C61 104.9(4) . . ? C73 P8 C61 103.0(3) . . ? C67 P8 Ag9 113.0(3) . . ? C73 P8 Ag9 113.9(2) . . ? C61 P8 Ag9 116.7(2) . . ? C85 P9 C91 104.0(3) . . ? C85 P9 C79 101.5(3) . . ? C91 P9 C79 105.1(3) . . ? C85 P9 Ag11 114.4(2) . . ? C91 P9 Ag11 116.8(2) . . ? C79 P9 Ag11 113.4(2) . . ? C97 P10 C103 105.4(4) . . ? C97 P10 C109 104.0(3) . . ? C103 P10 C109 102.3(3) . . ? C97 P10 Ag12 112.0(3) . . ? C103 P10 Ag12 116.3(2) . . ? C109 P10 Ag12 115.4(2) . . ? C121 P11 C115 104.9(4) . . ? C121 P11 C127 105.8(4) . . ? C115 P11 C127 100.8(4) . . ? C121 P11 Ag13 118.0(3) . . ? C115 P11 Ag13 113.6(3) . . ? C127 P11 Ag13 111.9(2) . . ? C133 P12 C145 104.7(3) . . ? C133 P12 C139 104.7(3) . . ? C145 P12 C139 101.5(3) . . ? C133 P12 Ag14 117.3(2) . . ? C145 P12 Ag14 113.7(2) . . ? C139 P12 Ag14 113.2(2) . . ? P1 O1 Ag3 132.0(3) . . ? P2 O3 Ag4 130.2(2) . . ? C11 O4 C14 116.7(6) . . ? C18 O6 C21 119.9(10) . . ? P4 O7 Ag2 132.8(2) . . ? C25 O8 C28 116.4(9) . . ? C32 O10 C35 117.0(9) . . ? C42A O12 C42B 120(2) . . ? C42A O12 C39 113(2) . . ? C42B O12 C39 125.9(19) . . ? C158 O14 C155 109.8(11) . . ? C162 O15 C159 109.4(18) . . ? C166 O16 C163 108.5(10) . . ? C170 O17 C167 116.8(17) . . ? C2A C1A C6A 120.0 . . ? C2A C1A P1 117.8(5) . . ? C6A C1A P1 122.0(5) . . ? C3A C2A C1A 120.0 . . ? C2A C3A C4A 120.0 . . ? O2A C4A C5A 117.4(9) . . ? O2A C4A C3A 122.6(9) . . ? C5A C4A C3A 120.0 . . ? C6A C5A C4A 120.0 . . ? C5A C6A C1A 120.0 . . ? C4A O2A C7A 119.4(19) . . ? C2B C1B C6B 120.0 . . ? C2B C1B P1 124.3(6) . . ? C6B C1B P1 115.1(6) . . ? C1B C2B C3B 120.0 . . ? C4B C3B C2B 120.0 . . ? C3B C4B C5B 120.0 . . ? C3B C4B O2B 110.5(12) . . ? C5B C4B O2B 129.3(12) . . ? C4B C5B C6B 120.0 . . ? C5B C6B C1B 120.0 . . ? C4B O2B C7B 112(3) . . ? C13 C8 C9 116.2(6) . . ? C13 C8 P2 119.3(5) . . ? C9 C8 P2 124.3(5) . . ? C10 C9 C8 121.0(6) . . ? C9 C10 C11 120.4(7) . . ? C12 C11 C10 120.8(7) . . ? C12 C11 O4 123.0(6) . . ? C10 C11 O4 116.2(7) . . ? C13 C12 C11 118.1(6) . . ? C12 C13 C8 123.4(6) . . ? C20 C15 C16 117.4(6) . . ? C20 C15 P3 116.6(5) . . ? C16 C15 P3 125.7(5) . . ? C15 C16 C17 122.5(8) . . ? C18 C17 C16 118.9(8) . . ? O6 C18 C17 122.5(9) . . ? O6 C18 C19 117.7(9) . . ? C17 C18 C19 119.8(7) . . ? C18 C19 C20 119.8(8) . . ? C15 C20 C19 121.5(8) . . ? C23 C22 C27 117.4(6) . . ? C23 C22 P4 118.8(5) . . ? C27 C22 P4 123.7(6) . . ? C22 C23 C24 123.5(7) . . ? C25 C24 C23 118.0(8) . . ? C24 C25 C26 120.5(8) . . ? C24 C25 O8 124.6(10) . . ? C26 C25 O8 114.8(9) . . ? C25 C26 C27 119.2(10) . . ? C22 C27 C26 121.1(9) . . ? C34 C29 C30 118.7(7) . . ? C34 C29 P5 116.6(6) . . ? C30 C29 P5 124.6(6) . . ? C31 C30 C29 119.8(8) . . ? C32 C31 C30 120.7(8) . . ? C31 C32 O10 115.9(8) . . ? C31 C32 C33 120.8(7) . . ? O10 C32 C33 123.2(9) . . ? C34 C33 C32 117.7(8) . . ? C29 C34 C33 122.1(8) . . ? C37 C36 C41 119.2(7) . . ? C37 C36 P6 117.2(6) . . ? C41 C36 P6 123.5(6) . . ? C36 C37 C38 120.5(10) . . ? C37 C38 C39 118.3(9) . . ? C40 C39 O12 120.0(12) . . ? C40 C39 C38 121.4(8) . . ? O12 C39 C38 118.6(11) . . ? C41 C40 C39 118.0(10) . . ? C40 C41 C36 122.4(9) . . ? C44 C43 C48 119.1(7) . . ? C44 C43 P7 118.3(6) . . ? C48 C43 P7 122.6(6) . . ? C43 C44 C45 120.0(9) . . ? C44 C45 C46 120.1(10) . . ? C47 C46 C45 120.0(9) . . ? C46 C47 C48 119.5(11) . . ? C43 C48 C47 121.2(10) . . ? C54 C49 C50 118.1(8) . . ? C54 C49 P7 117.9(6) . . ? C50 C49 P7 123.8(6) . . ? C51 C50 C49 120.6(8) . . ? C50 C51 C52 120.2(9) . . ? C53 C52 C51 120.1(9) . . ? C52 C53 C54 120.0(9) . . ? C53 C54 C49 121.0(8) . . ? C60 C55 C56 118.6(7) . . ? C60 C55 P7 118.3(5) . . ? C56 C55 P7 123.0(6) . . ? C57 C56 C55 120.0(8) . . ? C56 C57 C58 120.1(8) . . ? C59 C58 C57 120.3(8) . . ? C58 C59 C60 119.8(8) . . ? C59 C60 C55 121.1(7) . . ? C66 C61 C62 119.8(7) . . ? C66 C61 P8 117.7(5) . . ? C62 C61 P8 122.5(6) . . ? C63 C62 C61 120.2(7) . . ? C62 C63 C64 120.0(7) . . ? C65 C64 C63 120.2(8) . . ? C64 C65 C66 120.0(8) . . ? C61 C66 C65 119.9(7) . . ? C68 C67 C72 118.9(8) . . ? C68 C67 P8 118.1(7) . . ? C72 C67 P8 123.0(7) . . ? C67 C68 C69 118.3(11) . . ? C70 C69 C68 120.3(12) . . ? C71 C70 C69 120.9(11) . . ? C70 C71 C72 121.2(12) . . ? C71 C72 C67 120.3(10) . . ? C74 C73 C78 118.9(7) . . ? C74 C73 P8 122.4(6) . . ? C78 C73 P8 118.5(5) . . ? C73 C74 C75 119.4(8) . . ? C76 C75 C74 119.7(8) . . ? C75 C76 C77 120.7(8) . . ? C76 C77 C78 119.5(8) . . ? C77 C78 C73 121.7(8) . . ? C80 C79 C84 118.9(7) . . ? C80 C79 P9 123.6(6) . . ? C84 C79 P9 117.3(6) . . ? C79 C80 C81 120.9(9) . . ? C82 C81 C80 120.0(12) . . ? C81 C82 C83 122.5(10) . . ? C84 C83 C82 118.6(11) . . ? C83 C84 C79 119.0(11) . . ? C90 C85 C86 118.8(6) . . ? C90 C85 P9 123.6(5) . . ? C86 C85 P9 117.6(5) . . ? C87 C86 C85 119.3(7) . . ? C88 C87 C86 120.6(6) . . ? C87 C88 C89 119.8(7) . . ? C90 C89 C88 120.7(7) . . ? C89 C90 C85 120.7(6) . . ? C96 C91 C92 120.3(6) . . ? C96 C91 P9 123.1(5) . . ? C92 C91 P9 116.5(6) . . ? C93 C92 C91 119.4(8) . . ? C94 C93 C92 119.0(8) . . ? C95 C94 C93 121.4(8) . . ? C94 C95 C96 119.2(8) . . ? C91 C96 C95 120.6(7) . . ? C102 C97 C98 118.0(8) . . ? C102 C97 P10 123.5(7) . . ? C98 C97 P10 118.3(6) . . ? C99 C98 C97 121.8(8) . . ? C98 C99 C100 119.0(10) . . ? C101 C100 C99 119.5(10) . . ? C100 C101 C102 121.0(10) . . ? C101 C102 C97 120.6(10) . . ? C104 C103 C108 119.2(8) . . ? C104 C103 P10 123.4(7) . . ? C108 C103 P10 117.4(6) . . ? C103 C104 C105 118.3(11) . . ? C106 C105 C104 121.3(10) . . ? C105 C106 C107 120.2(10) . . ? C106 C107 C108 121.0(11) . . ? C107 C108 C103 120.0(9) . . ? C114 C109 C110 118.5(7) . . ? C114 C109 P10 122.9(6) . . ? C110 C109 P10 118.4(5) . . ? C111 C110 C109 119.5(7) . . ? C110 C111 C112 121.2(8) . . ? C113 C112 C111 119.6(7) . . ? C112 C113 C114 120.5(7) . . ? C113 C114 C109 120.7(8) . . ? C116 C115 C120 120.0(9) . . ? C116 C115 P11 121.2(7) . . ? C120 C115 P11 118.8(6) . . ? C117 C116 C115 118.5(10) . . ? C116 C117 C118 121.2(10) . . ? C117 C118 C119 120.2(10) . . ? C120 C119 C118 119.0(10) . . ? C119 C120 C115 121.0(9) . . ? C126 C121 C122 116.8(8) . . ? C126 C121 P11 125.3(8) . . ? C122 C121 P11 117.8(6) . . ? C123 C122 C121 118.8(8) . . ? C124 C123 C122 122.9(10) . . ? C123 C124 C125 119.1(10) . . ? C124 C125 C126 121.3(10) . . ? C125 C126 C121 121.1(10) . . ? C128 C127 C132 120.9(8) . . ? C128 C127 P11 116.3(6) . . ? C132 C127 P11 122.7(7) . . ? C127 C128 C129 120.0(9) . . ? C128 C129 C130 121.3(10) . . ? C131 C130 C129 118.2(9) . . ? C130 C131 C132 120.9(11) . . ? C127 C132 C131 118.5(11) . . ? C138 C133 C134 118.9(6) . . ? C138 C133 P12 123.6(5) . . ? C134 C133 P12 117.5(5) . . ? C135 C134 C133 119.0(6) . . ? C136 C135 C134 120.6(6) . . ? C137 C136 C135 120.0(7) . . ? C136 C137 C138 120.4(7) . . ? C133 C138 C137 121.1(6) . . ? C144 C139 C140 118.7(7) . . ? C144 C139 P12 124.6(6) . . ? C140 C139 P12 116.7(6) . . ? C141 C140 C139 120.0(8) . . ? C140 C141 C142 120.3(8) . . ? C143 C142 C141 120.4(8) . . ? C144 C143 C142 119.8(8) . . ? C143 C144 C139 120.7(7) . . ? C150 C145 C146 119.8(6) . . ? C150 C145 P12 118.7(5) . . ? C146 C145 P12 121.4(6) . . ? C147 C146 C145 120.2(7) . . ? C146 C147 C148 120.0(7) . . ? C149 C148 C147 119.3(8) . . ? C150 C149 C148 119.9(9) . . ? C145 C150 C149 120.6(7) . . ? C151 O13 C154 106.6(8) . . ? O13 C151 C152 110.3(10) . . ? C153 C152 C151 105.0(9) . . ? C152 C153 C154 104.0(8) . . ? O13 C154 C153 104.3(7) . . ? O14 C155 C156 100.5(12) . . ? C157 C156 C155 110.2(15) . . ? C156 C157 C158 96.5(14) . . ? O14 C158 C157 107.3(13) . . ? C160 C159 O15 105(2) . . ? C159 C160 C161 107(2) . . ? C162 C161 C160 105.3(19) . . ? O15 C162 C161 108.4(19) . . ? C164 C163 O16 107.9(10) . . ? C163 C164 C165 102.4(10) . . ? C164 C165 C166 102.8(10) . . ? O16 C166 C165 106.9(11) . . ? O17 C167 C168 105(2) . . ? C167 C168 C169 100.6(18) . . ? C170 C169 C168 106.1(15) . . ? O17 C170 C169 99.7(15) . . ? C173 O18 C171 121(3) . . ? O18 C171 C172 83(2) . . ? C174 C173 O18 104(4) . . ? _diffrn_measured_fraction_theta_max 0.921 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 2.651 _refine_diff_density_min -2.750 _refine_diff_density_rms 0.156 data_3 _database_code_depnum_ccdc_archive 'CCDC 283240' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C122 H126 Cu3 O4 P7 S6' _chemical_formula_weight 2256.00 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.0332(4) _cell_length_b 16.4359(5) _cell_length_c 26.1064(8) _cell_angle_alpha 106.226(2) _cell_angle_beta 102.598(2) _cell_angle_gamma 91.228(3) _cell_volume 5620.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 48506 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 54.12 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.333 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2356 _exptl_absorpt_coefficient_mu 0.826 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'stoe ipds 2' _diffrn_measurement_method rotation _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45184 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_sigmaI/netI 0.0586 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 27.06 _reflns_number_total 22875 _reflns_number_gt 16321 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'stoe x-area' _computing_cell_refinement 'stoe x-area' _computing_data_reduction 'stoe x-area' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 22875 _refine_ls_number_parameters 1285 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0706 _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.1118 _refine_ls_wR_factor_gt 0.0994 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu -0.12822(3) 0.78606(2) 0.767296(16) 0.02533(9) Uani 1 1 d . . . Cu2 Cu 0.09805(3) 0.85472(2) 0.866812(16) 0.02873(9) Uani 1 1 d . . . Cu3 Cu 0.12789(3) 0.54071(2) 0.683986(15) 0.02199(8) Uani 1 1 d . . . P1 P 0.03478(6) 0.65429(5) 0.78579(3) 0.02256(16) Uani 1 1 d . . . P2 P -0.10923(6) 0.59737(5) 0.67971(3) 0.02253(16) Uani 1 1 d . . . P3 P -0.05771(6) 0.71825(5) 0.87985(3) 0.02667(17) Uani 1 1 d . . . P4 P -0.17994(6) 0.91003(5) 0.76032(3) 0.02280(16) Uani 1 1 d . . . P5 P 0.21920(6) 0.95229(5) 0.87995(3) 0.02794(18) Uani 1 1 d . . . P6 P 0.25776(5) 0.59451(5) 0.66036(3) 0.02145(15) Uani 1 1 d . . . P7 P 0.11191(6) 0.39456(5) 0.65834(3) 0.02345(16) Uani 1 1 d . . . S1 S 0.15484(6) 0.59605(5) 0.78275(3) 0.02586(16) Uani 1 1 d . . . S2 S -0.00208(5) 0.60806(5) 0.64309(3) 0.02354(15) Uani 1 1 d . . . S3 S -0.20475(6) 0.68466(5) 0.68214(3) 0.02721(16) Uani 1 1 d . . . S4 S -0.18168(6) 0.73727(5) 0.83385(3) 0.02815(17) Uani 1 1 d . . . S5 S 0.03915(5) 0.77289(5) 0.77813(3) 0.02403(15) Uani 1 1 d . . . S6 S 0.03219(6) 0.81936(5) 0.92902(3) 0.03156(18) Uani 1 1 d . . . O1 O 0.00632(16) 0.65505(13) 0.84222(9) 0.0268(5) Uani 1 1 d . . . O2 O -0.05893(15) 0.59761(13) 0.74322(9) 0.0240(4) Uani 1 1 d . . . O3 O -0.08468(19) 0.66091(15) 0.91527(10) 0.0377(6) Uani 1 1 d . . . O4 O -0.15995(15) 0.50068(14) 0.65363(10) 0.0287(5) Uani 1 1 d . . . C1 C -0.2492(3) 0.4625(2) 0.66363(16) 0.0375(8) Uani 1 1 d . . . C2 C -0.2354(3) 0.3674(2) 0.64210(19) 0.0455(9) Uani 1 1 d . . . H2A H -0.2360 0.3530 0.6030 0.068 Uiso 1 1 calc R . . H2B H -0.2889 0.3335 0.6472 0.068 Uiso 1 1 calc R . . H2C H -0.1726 0.3552 0.6623 0.068 Uiso 1 1 calc R . . C3 C -0.3389(3) 0.4866(2) 0.62950(19) 0.0468(10) Uani 1 1 d . . . H3A H -0.3457 0.5473 0.6443 0.070 Uiso 1 1 calc R . . H3B H -0.3970 0.4533 0.6304 0.070 Uiso 1 1 calc R . . H3C H -0.3324 0.4747 0.5915 0.070 Uiso 1 1 calc R . . C4 C -0.2488(3) 0.4870(2) 0.72393(17) 0.0430(9) Uani 1 1 d . . . H4A H -0.2575 0.5477 0.7368 0.064 Uiso 1 1 calc R . . H4B H -0.1862 0.4753 0.7447 0.064 Uiso 1 1 calc R . . H4C H -0.3026 0.4538 0.7295 0.064 Uiso 1 1 calc R . . C5 C -0.0316(3) 0.6016(3) 0.94030(17) 0.0472(10) Uani 1 1 d . . . C6 C 0.0768(4) 0.6332(3) 0.9632(2) 0.0618(12) Uani 1 1 d . . . H6A H 0.1073 0.6342 0.9330 0.093 Uiso 1 1 calc R . . H6B H 0.1098 0.5949 0.9828 0.093 Uiso 1 1 calc R . . H6C H 0.0829 0.6907 0.9885 0.093 Uiso 1 1 calc R . . C7 C -0.0825(4) 0.5990(3) 0.9855(2) 0.0614(13) Uani 1 1 d . . . H7A H -0.1517 0.5788 0.9694 0.092 Uiso 1 1 calc R . . H7B H -0.0776 0.6563 1.0110 0.092 Uiso 1 1 calc R . . H7C H -0.0512 0.5604 1.0053 0.092 Uiso 1 1 calc R . . C8 C -0.0445(4) 0.5169(3) 0.8964(2) 0.0624(13) Uani 1 1 d . . . H8A H -0.1144 0.4982 0.8823 0.094 Uiso 1 1 calc R . . H8B H -0.0111 0.4746 0.9122 0.094 Uiso 1 1 calc R . . H8C H -0.0161 0.5229 0.8664 0.094 Uiso 1 1 calc R . . C9 C -0.1315(2) 1.00244(19) 0.81969(13) 0.0281(7) Uani 1 1 d . . . C10 C -0.1292(3) 1.0860(2) 0.81734(15) 0.0343(8) Uani 1 1 d . . . H10A H -0.1579 1.0980 0.7841 0.041 Uiso 1 1 calc R . . C11 C -0.0845(3) 1.1523(2) 0.86402(16) 0.0439(9) Uani 1 1 d . . . H11A H -0.0824 1.2093 0.8623 0.053 Uiso 1 1 calc R . . C12 C -0.0436(3) 1.1350(2) 0.91250(15) 0.0409(9) Uani 1 1 d . . . H12A H -0.0130 1.1803 0.9440 0.049 Uiso 1 1 calc R . . C13 C -0.0466(3) 1.0529(2) 0.91576(14) 0.0365(8) Uani 1 1 d . . . H13A H -0.0192 1.0415 0.9494 0.044 Uiso 1 1 calc R . . C14 C -0.0902(2) 0.9863(2) 0.86910(13) 0.0295(7) Uani 1 1 d . . . H14A H -0.0918 0.9295 0.8711 0.035 Uiso 1 1 calc R . . C15 C -0.1530(2) 0.93847(19) 0.70151(13) 0.0258(6) Uani 1 1 d . . . C16 C -0.0750(2) 0.9018(2) 0.68083(13) 0.0294(7) Uani 1 1 d . . . H16A H -0.0385 0.8638 0.6973 0.035 Uiso 1 1 calc R . . C17 C -0.0504(2) 0.9205(2) 0.63631(14) 0.0309(7) Uani 1 1 d . . . H17A H 0.0038 0.8966 0.6231 0.037 Uiso 1 1 calc R . . C18 C -0.1046(3) 0.9735(2) 0.61133(14) 0.0347(8) Uani 1 1 d . . . H18A H -0.0883 0.9857 0.5806 0.042 Uiso 1 1 calc R . . C19 C -0.1833(3) 1.0094(2) 0.63087(14) 0.0319(7) Uani 1 1 d . . . H19A H -0.2212 1.0454 0.6133 0.038 Uiso 1 1 calc R . . C20 C -0.2064(2) 0.99247(19) 0.67637(13) 0.0270(7) Uani 1 1 d . . . H20A H -0.2592 1.0181 0.6902 0.032 Uiso 1 1 calc R . . C21 C -0.3134(2) 0.90883(18) 0.74960(13) 0.0250(6) Uani 1 1 d . . . C22 C -0.3564(2) 0.9331(2) 0.79446(14) 0.0325(7) Uani 1 1 d . . . H22A H -0.3164 0.9577 0.8303 0.039 Uiso 1 1 calc R . . C23 C -0.4575(3) 0.9211(2) 0.78683(16) 0.0381(8) Uani 1 1 d . . . H23A H -0.4864 0.9371 0.8175 0.046 Uiso 1 1 calc R . . C24 C -0.5159(3) 0.8860(2) 0.73469(16) 0.0376(8) Uani 1 1 d . . . H24A H -0.5851 0.8785 0.7295 0.045 Uiso 1 1 calc R . . C25 C -0.4739(2) 0.8620(2) 0.69025(15) 0.0324(7) Uani 1 1 d . . . H25A H -0.5143 0.8383 0.6544 0.039 Uiso 1 1 calc R . . C26 C -0.3730(2) 0.8722(2) 0.69750(14) 0.0309(7) Uani 1 1 d . . . H26A H -0.3445 0.8540 0.6668 0.037 Uiso 1 1 calc R . . C27 C 0.2350(2) 1.0435(2) 0.94102(14) 0.0328(8) Uani 1 1 d . . . C28 C 0.2158(3) 1.0312(3) 0.98855(15) 0.0424(9) Uani 1 1 d . . . H28A H 0.1992 0.9755 0.9897 0.051 Uiso 1 1 calc R . . C29 C 0.2209(3) 1.1009(3) 1.03456(15) 0.0468(10) Uani 1 1 d . . . H29A H 0.2079 1.0920 1.0669 0.056 Uiso 1 1 calc R . . C30 C 0.2443(3) 1.1814(3) 1.03374(16) 0.0437(9) Uani 1 1 d . . . H30A H 0.2483 1.2282 1.0655 0.052 Uiso 1 1 calc R . . C31 C 0.2619(4) 1.1946(3) 0.98711(17) 0.0536(11) Uani 1 1 d . . . H31A H 0.2773 1.2507 0.9862 0.064 Uiso 1 1 calc R . . C32 C 0.2574(3) 1.1255(2) 0.94083(17) 0.0484(10) Uani 1 1 d . . . H32A H 0.2700 1.1351 0.9086 0.058 Uiso 1 1 calc R . . C33 C 0.3357(2) 0.9042(2) 0.88426(13) 0.0311(7) Uani 1 1 d . . . C34 C 0.3363(3) 0.8245(2) 0.84723(15) 0.0383(8) Uani 1 1 d . . . H34A H 0.2775 0.7979 0.8214 0.046 Uiso 1 1 calc R . . C35 C 0.4217(3) 0.7838(2) 0.84771(16) 0.0413(9) Uani 1 1 d . . . H35A H 0.4214 0.7296 0.8222 0.050 Uiso 1 1 calc R . . C36 C 0.5067(3) 0.8216(3) 0.88496(16) 0.0453(9) Uani 1 1 d . . . H36A H 0.5653 0.7938 0.8851 0.054 Uiso 1 1 calc R . . C37 C 0.5073(3) 0.9004(3) 0.92233(16) 0.0456(10) Uani 1 1 d . . . H37A H 0.5661 0.9258 0.9485 0.055 Uiso 1 1 calc R . . C38 C 0.4223(3) 0.9428(2) 0.92178(15) 0.0386(8) Uani 1 1 d . . . H38A H 0.4234 0.9975 0.9468 0.046 Uiso 1 1 calc R . . C39 C 0.2126(2) 1.0034(2) 0.82554(13) 0.0285(7) Uani 1 1 d . . . C40 C 0.1217(3) 1.0249(2) 0.80246(14) 0.0333(7) Uani 1 1 d . . . H40A H 0.0654 1.0100 0.8137 0.040 Uiso 1 1 calc R . . C41 C 0.1121(3) 1.0678(2) 0.76345(16) 0.0408(9) Uani 1 1 d . . . H41A H 0.0495 1.0827 0.7483 0.049 Uiso 1 1 calc R . . C42 C 0.1929(3) 1.0892(2) 0.74616(16) 0.0421(9) Uani 1 1 d . . . H42A H 0.1860 1.1191 0.7195 0.051 Uiso 1 1 calc R . . C43 C 0.2844(3) 1.0666(2) 0.76818(17) 0.0435(9) Uani 1 1 d . . . H43A H 0.3401 1.0802 0.7560 0.052 Uiso 1 1 calc R . . C44 C 0.2942(3) 1.0243(2) 0.80770(15) 0.0361(8) Uani 1 1 d . . . H44A H 0.3569 1.0094 0.8228 0.043 Uiso 1 1 calc R . . C45 C 0.3799(2) 0.60384(18) 0.70586(12) 0.0232(6) Uani 1 1 d . . . C46 C 0.4558(2) 0.6614(2) 0.70709(14) 0.0290(7) Uani 1 1 d . . . H46A H 0.4448 0.6975 0.6840 0.035 Uiso 1 1 calc R . . C47 C 0.5471(2) 0.6657(2) 0.74198(14) 0.0321(7) Uani 1 1 d . . . H47A H 0.5985 0.7049 0.7427 0.039 Uiso 1 1 calc R . . C48 C 0.5636(2) 0.6133(2) 0.77563(15) 0.0344(8) Uani 1 1 d . . . H48A H 0.6261 0.6166 0.7996 0.041 Uiso 1 1 calc R . . C49 C 0.4884(3) 0.5556(2) 0.77420(15) 0.0337(7) Uani 1 1 d . . . H49A H 0.4998 0.5191 0.7970 0.040 Uiso 1 1 calc R . . C50 C 0.3968(2) 0.55111(19) 0.73955(13) 0.0272(7) Uani 1 1 d . . . H50A H 0.3455 0.5119 0.7389 0.033 Uiso 1 1 calc R . . C51 C 0.2472(2) 0.70158(18) 0.65223(13) 0.0235(6) Uani 1 1 d . . . C52 C 0.2785(2) 0.72679(19) 0.61165(13) 0.0276(7) Uani 1 1 d . . . H52A H 0.3056 0.6870 0.5859 0.033 Uiso 1 1 calc R . . C53 C 0.2708(2) 0.8093(2) 0.60819(14) 0.0301(7) Uani 1 1 d . . . H53A H 0.2933 0.8257 0.5804 0.036 Uiso 1 1 calc R . . C54 C 0.2304(2) 0.86800(19) 0.64522(14) 0.0301(7) Uani 1 1 d . . . H54A H 0.2249 0.9244 0.6428 0.036 Uiso 1 1 calc R . . C55 C 0.1981(2) 0.84333(19) 0.68589(14) 0.0282(7) Uani 1 1 d . . . H55A H 0.1706 0.8832 0.7114 0.034 Uiso 1 1 calc R . . C56 C 0.2058(2) 0.76068(19) 0.68942(13) 0.0268(7) Uani 1 1 d . . . H56A H 0.1830 0.7443 0.7171 0.032 Uiso 1 1 calc R . . C57 C 0.2714(2) 0.53177(18) 0.59283(12) 0.0243(6) Uani 1 1 d . . . C58 C 0.3611(2) 0.5114(2) 0.57995(14) 0.0311(7) Uani 1 1 d . . . H58A H 0.4204 0.5307 0.6071 0.037 Uiso 1 1 calc R . . C59 C 0.3635(3) 0.4626(2) 0.52698(15) 0.0374(8) Uani 1 1 d . . . H59A H 0.4245 0.4485 0.5183 0.045 Uiso 1 1 calc R . . C60 C 0.2771(3) 0.4349(2) 0.48732(15) 0.0397(9) Uani 1 1 d . . . H60A H 0.2792 0.4025 0.4513 0.048 Uiso 1 1 calc R . . C61 C 0.1880(3) 0.4541(2) 0.49977(14) 0.0332(7) Uani 1 1 d . . . H61A H 0.1290 0.4348 0.4724 0.040 Uiso 1 1 calc R . . C62 C 0.1848(3) 0.50192(19) 0.55272(13) 0.0294(7) Uani 1 1 d . . . H62A H 0.1233 0.5141 0.5615 0.035 Uiso 1 1 calc R . . C63 C 0.0579(2) 0.34386(18) 0.58513(13) 0.0256(6) Uani 1 1 d . . . C64 C 0.0937(3) 0.2742(2) 0.55271(14) 0.0316(7) Uani 1 1 d . . . H64A H 0.1480 0.2487 0.5687 0.038 Uiso 1 1 calc R . . C65 C 0.0501(3) 0.2418(2) 0.49685(14) 0.0350(8) Uani 1 1 d . . . H65A H 0.0757 0.1952 0.4749 0.042 Uiso 1 1 calc R . . C66 C -0.0304(3) 0.2772(2) 0.47318(14) 0.0367(8) Uani 1 1 d . . . H66A H -0.0592 0.2554 0.4350 0.044 Uiso 1 1 calc R . . C67 C -0.0690(3) 0.3446(2) 0.50529(15) 0.0356(8) Uani 1 1 d . . . H67A H -0.1254 0.3678 0.4894 0.043 Uiso 1 1 calc R . . C68 C -0.0243(2) 0.37815(19) 0.56115(14) 0.0307(7) Uani 1 1 d . . . H68A H -0.0503 0.4248 0.5830 0.037 Uiso 1 1 calc R . . C69 C 0.2298(2) 0.34897(18) 0.67090(13) 0.0274(7) Uani 1 1 d . . . C70 C 0.2593(3) 0.3177(2) 0.71533(15) 0.0374(8) Uani 1 1 d . . . H70A H 0.2164 0.3159 0.7386 0.045 Uiso 1 1 calc R . . C71 C 0.3523(3) 0.2889(3) 0.72587(18) 0.0472(9) Uani 1 1 d . . . H71A H 0.3722 0.2680 0.7567 0.057 Uiso 1 1 calc R . . C72 C 0.4155(3) 0.2900(3) 0.69259(18) 0.0455(9) Uani 1 1 d . . . H72A H 0.4779 0.2688 0.6996 0.055 Uiso 1 1 calc R . . C73 C 0.3872(3) 0.3224(2) 0.64895(18) 0.0428(10) Uani 1 1 d . . . H73A H 0.4310 0.3246 0.6262 0.051 Uiso 1 1 calc R . . C74 C 0.2951(2) 0.35194(19) 0.63788(15) 0.0318(7) Uani 1 1 d . . . H74A H 0.2765 0.3743 0.6077 0.038 Uiso 1 1 calc R . . C75 C 0.0393(2) 0.33952(19) 0.69078(13) 0.0269(6) Uani 1 1 d . . . C76 C 0.0114(3) 0.2521(2) 0.66939(15) 0.0356(8) Uani 1 1 d . . . H76A H 0.0288 0.2207 0.6367 0.043 Uiso 1 1 calc R . . C77 C -0.0412(3) 0.2108(2) 0.69539(17) 0.0415(9) Uani 1 1 d . . . H77A H -0.0586 0.1513 0.6809 0.050 Uiso 1 1 calc R . . C78 C -0.0684(3) 0.2558(2) 0.74220(17) 0.0415(9) Uani 1 1 d . . . H78A H -0.1054 0.2276 0.7596 0.050 Uiso 1 1 calc R . . C79 C -0.0417(3) 0.3424(2) 0.76383(16) 0.0417(9) Uani 1 1 d . . . H79A H -0.0601 0.3732 0.7963 0.050 Uiso 1 1 calc R . . C80 C 0.0115(3) 0.3842(2) 0.73850(15) 0.0335(8) Uani 1 1 d . . . H80A H 0.0292 0.4436 0.7536 0.040 Uiso 1 1 calc R . . C81 C 0.5579(5) 0.0420(4) 0.5738(3) 0.096(2) Uani 1 1 d . . . H81A H 0.5672 -0.0183 0.5690 0.144 Uiso 1 1 calc R . . H81B H 0.6037 0.0662 0.5573 0.144 Uiso 1 1 calc R . . H81C H 0.4905 0.0479 0.5558 0.144 Uiso 1 1 calc R . . C82 C 0.5772(4) 0.0894(3) 0.6351(3) 0.0667(14) Uani 1 1 d . . . C83 C 0.6436(3) 0.1611(3) 0.6584(2) 0.0545(12) Uani 1 1 d . . . H83A H 0.6753 0.1819 0.6353 0.065 Uiso 1 1 calc R . . C84 C 0.6649(3) 0.2027(3) 0.7131(2) 0.0601(12) Uani 1 1 d . . . H84A H 0.7092 0.2525 0.7283 0.072 Uiso 1 1 calc R . . C85 C 0.6179(4) 0.1683(4) 0.7470(3) 0.0805(17) Uani 1 1 d . . . H85A H 0.6319 0.1937 0.7856 0.097 Uiso 1 1 calc R . . C86 C 0.5531(4) 0.0988(4) 0.7229(3) 0.0737(17) Uani 1 1 d . . . H86A H 0.5210 0.0768 0.7453 0.088 Uiso 1 1 calc R . . C87 C 0.5316(4) 0.0588(4) 0.6678(3) 0.0738(16) Uani 1 1 d . . . H87A H 0.4854 0.0102 0.6524 0.089 Uiso 1 1 calc R . . C88 C 0.6801(10) 0.2909(6) 1.0557(3) 0.170(5) Uani 1 1 d . . . H88A H 0.6231 0.3139 1.0688 0.254 Uiso 1 1 calc R . . H88B H 0.7232 0.3376 1.0542 0.254 Uiso 1 1 calc R . . H88C H 0.7161 0.2616 1.0808 0.254 Uiso 1 1 calc R . . C89 C 0.6470(6) 0.2303(4) 1.0004(3) 0.092(2) Uani 1 1 d . . . C90 C 0.7142(5) 0.1898(4) 0.9699(3) 0.093(2) Uani 1 1 d . . . H90A H 0.7824 0.1991 0.9864 0.112 Uiso 1 1 calc R . . C91 C 0.6837(5) 0.1395(4) 0.9193(3) 0.096(2) Uani 1 1 d . . . H91A H 0.7298 0.1111 0.9004 0.115 Uiso 1 1 calc R . . C92 C 0.5886(6) 0.1284(4) 0.8944(4) 0.105(2) Uani 1 1 d . . . H92A H 0.5678 0.0921 0.8579 0.126 Uiso 1 1 calc R . . C93 C 0.5241(6) 0.1666(5) 0.9193(4) 0.129(4) Uani 1 1 d . . . H93A H 0.4573 0.1599 0.9001 0.155 Uiso 1 1 calc R . . C94 C 0.5506(5) 0.2159(5) 0.9725(4) 0.105(3) Uani 1 1 d . . . H94A H 0.5016 0.2406 0.9904 0.126 Uiso 1 1 calc R . . C95 C 0.1801(4) -0.1454(3) 0.46999(17) 0.0484(10) Uani 1 1 d . . . H95A H 0.1449 -0.1889 0.4797 0.073 Uiso 1 1 calc R . . H95B H 0.2450 -0.1630 0.4660 0.073 Uiso 1 1 calc R . . H95C H 0.1430 -0.1384 0.4353 0.073 Uiso 1 1 calc R . . C96 C 0.1913(3) -0.0615(2) 0.51490(15) 0.0383(8) Uani 1 1 d . . . C97 C 0.1136(3) -0.0295(2) 0.5351(2) 0.0518(11) Uani 1 1 d . . . H97A H 0.0511 -0.0607 0.5208 0.062 Uiso 1 1 calc R . . C98 C 0.1237(3) 0.0473(3) 0.5759(2) 0.0599(13) Uani 1 1 d . . . H98A H 0.0683 0.0681 0.5890 0.072 Uiso 1 1 calc R . . C99 C 0.2132(3) 0.0932(2) 0.59753(17) 0.0448(9) Uani 1 1 d . . . H99A H 0.2203 0.1460 0.6253 0.054 Uiso 1 1 calc R . . C100 C 0.2918(4) 0.0615(3) 0.5783(2) 0.0613(13) Uani 1 1 d . . . H10B H 0.3546 0.0921 0.5932 0.074 Uiso 1 1 calc R . . C101 C 0.2808(3) -0.0157(3) 0.5370(2) 0.0607(13) Uani 1 1 d . . . H10C H 0.3363 -0.0367 0.5240 0.073 Uiso 1 1 calc R . . C102 C 0.2800(4) 0.2020(3) 0.4575(3) 0.0764(17) Uani 1 1 d . . . H10D H 0.2449 0.2491 0.4746 0.115 Uiso 1 1 calc R . . H10E H 0.2738 0.1550 0.4731 0.115 Uiso 1 1 calc R . . H10F H 0.2519 0.1826 0.4179 0.115 Uiso 1 1 calc R . . C103 C 0.3847(3) 0.2311(2) 0.46791(19) 0.0498(11) Uani 1 1 d . . . C104 C 0.4186(3) 0.2769(2) 0.43725(16) 0.0427(9) Uani 1 1 d . . . H10G H 0.3739 0.2863 0.4069 0.051 Uiso 1 1 calc R . . C105 C 0.5139(3) 0.3088(3) 0.44917(18) 0.0498(11) Uani 1 1 d . . . H10H H 0.5343 0.3402 0.4273 0.060 Uiso 1 1 calc R . . C106 C 0.5806(3) 0.2960(3) 0.49271(19) 0.0622(14) Uani 1 1 d . . . H10I H 0.6468 0.3187 0.5013 0.075 Uiso 1 1 calc R . . C107 C 0.5499(4) 0.2496(4) 0.5237(2) 0.0687(15) Uani 1 1 d . . . H10J H 0.5960 0.2396 0.5533 0.082 Uiso 1 1 calc R . . C108 C 0.4544(4) 0.2178(3) 0.5125(2) 0.0605(13) Uani 1 1 d . . . H10K H 0.4346 0.1866 0.5346 0.073 Uiso 1 1 calc R . . C109 C 0.1431(4) 0.2977(4) 0.8683(3) 0.0805(17) Uani 1 1 d . . . H10L H 0.0929 0.3374 0.8747 0.121 Uiso 1 1 calc R . . H10M H 0.1562 0.2697 0.8975 0.121 Uiso 1 1 calc R . . H10N H 0.1198 0.2546 0.8328 0.121 Uiso 1 1 calc R . . C110 C 0.2340(4) 0.3446(3) 0.8685(2) 0.0634(13) Uani 1 1 d . . . C111 C 0.2353(5) 0.4250(3) 0.8605(2) 0.0693(14) Uani 1 1 d . . . H11B H 0.1756 0.4509 0.8545 0.083 Uiso 1 1 calc R . . C112 C 0.3216(5) 0.4676(4) 0.8610(2) 0.0760(16) Uani 1 1 d . . . H11C H 0.3204 0.5213 0.8541 0.091 Uiso 1 1 calc R . . C113 C 0.4086(5) 0.4325(4) 0.8715(2) 0.0809(17) Uani 1 1 d . . . H11D H 0.4683 0.4633 0.8738 0.097 Uiso 1 1 calc R . . C114 C 0.4097(5) 0.3528(4) 0.8786(3) 0.0797(16) Uani 1 1 d . . . H11E H 0.4699 0.3275 0.8844 0.096 Uiso 1 1 calc R . . C115 C 0.3235(4) 0.3094(3) 0.8773(2) 0.0652(13) Uani 1 1 d . . . H11F H 0.3252 0.2544 0.8825 0.078 Uiso 1 1 calc R . . C116 C 0.7284(8) 0.3595(5) 0.8673(5) 0.150(4) Uani 1 1 d . . . H11G H 0.8002 0.3648 0.8772 0.225 Uiso 1 1 calc R . . H11H H 0.7054 0.3567 0.8285 0.225 Uiso 1 1 calc R . . H11I H 0.7038 0.3076 0.8734 0.225 Uiso 1 1 calc R . . C117 C 0.6915(5) 0.4350(4) 0.9020(3) 0.0896(19) Uani 1 1 d . . . C118 C 0.6728(5) 0.4343(5) 0.9509(3) 0.097(2) Uani 1 1 d . . . H11J H 0.6823 0.3847 0.9625 0.116 Uiso 1 1 calc R . . C119 C 0.6397(6) 0.5054(6) 0.9846(3) 0.100(2) Uani 1 1 d . . . H11K H 0.6302 0.5047 1.0194 0.120 Uiso 1 1 calc R . . C120 C 0.6209(6) 0.5772(5) 0.9663(3) 0.101(2) Uani 1 1 d . . . H12B H 0.5942 0.6243 0.9872 0.121 Uiso 1 1 calc R . . C121 C 0.6421(5) 0.5779(4) 0.9172(3) 0.0850(18) Uani 1 1 d . . . H12C H 0.6336 0.6275 0.9054 0.102 Uiso 1 1 calc R . . C122 C 0.6755(5) 0.5080(4) 0.8849(3) 0.0778(16) Uani 1 1 d . . . H12D H 0.6877 0.5095 0.8508 0.093 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.02538(18) 0.02405(18) 0.02577(19) 0.00432(15) 0.00783(16) 0.00541(14) Cu2 0.02696(19) 0.0312(2) 0.0254(2) 0.00350(16) 0.00696(16) -0.00008(15) Cu3 0.02211(17) 0.01993(16) 0.02338(18) 0.00337(14) 0.00793(15) 0.00262(13) P1 0.0226(4) 0.0246(4) 0.0199(4) 0.0040(3) 0.0067(3) 0.0048(3) P2 0.0222(4) 0.0213(3) 0.0223(4) 0.0026(3) 0.0063(3) 0.0030(3) P3 0.0284(4) 0.0300(4) 0.0223(4) 0.0056(3) 0.0098(3) 0.0036(3) P4 0.0222(4) 0.0225(3) 0.0229(4) 0.0035(3) 0.0074(3) 0.0038(3) P5 0.0257(4) 0.0307(4) 0.0239(4) 0.0011(3) 0.0077(3) -0.0005(3) P6 0.0212(3) 0.0213(3) 0.0214(4) 0.0039(3) 0.0071(3) 0.0025(3) P7 0.0258(4) 0.0186(3) 0.0252(4) 0.0044(3) 0.0068(3) 0.0035(3) S1 0.0244(4) 0.0292(4) 0.0225(4) 0.0042(3) 0.0061(3) 0.0069(3) S2 0.0234(3) 0.0242(3) 0.0228(4) 0.0052(3) 0.0069(3) 0.0034(3) S3 0.0252(4) 0.0268(4) 0.0254(4) 0.0020(3) 0.0039(3) 0.0075(3) S4 0.0251(4) 0.0333(4) 0.0258(4) 0.0056(3) 0.0091(3) 0.0026(3) S5 0.0234(3) 0.0250(3) 0.0222(4) 0.0036(3) 0.0066(3) 0.0034(3) S6 0.0325(4) 0.0362(4) 0.0226(4) 0.0022(3) 0.0081(3) -0.0007(3) O1 0.0297(11) 0.0296(11) 0.0226(11) 0.0075(9) 0.0091(9) 0.0067(9) O2 0.0239(10) 0.0235(10) 0.0248(11) 0.0063(8) 0.0067(9) 0.0042(8) O3 0.0433(14) 0.0354(12) 0.0386(14) 0.0098(11) 0.0194(12) 0.0073(11) O4 0.0207(10) 0.0356(12) 0.0351(12) 0.0152(10) 0.0109(10) 0.0042(9) C1 0.0340(18) 0.0318(17) 0.047(2) 0.0106(16) 0.0113(17) -0.0019(14) C2 0.043(2) 0.0349(19) 0.057(3) 0.0143(18) 0.0088(19) -0.0024(16) C3 0.0350(19) 0.0373(19) 0.062(3) 0.0137(19) 0.0010(19) -0.0051(15) C4 0.039(2) 0.045(2) 0.052(2) 0.0186(18) 0.0204(19) 0.0013(16) C5 0.061(3) 0.050(2) 0.039(2) 0.0229(18) 0.015(2) 0.0147(19) C6 0.066(3) 0.071(3) 0.055(3) 0.028(2) 0.015(2) 0.017(2) C7 0.086(4) 0.063(3) 0.048(3) 0.024(2) 0.031(3) 0.019(3) C8 0.096(4) 0.044(2) 0.056(3) 0.016(2) 0.035(3) 0.014(2) C9 0.0263(15) 0.0269(15) 0.0290(16) -0.0004(13) 0.0132(13) -0.0008(12) C10 0.0418(19) 0.0293(16) 0.0285(17) 0.0033(14) 0.0080(15) 0.0031(14) C11 0.054(2) 0.0293(17) 0.041(2) -0.0028(16) 0.0127(19) -0.0032(16) C12 0.043(2) 0.0385(19) 0.0321(19) -0.0050(15) 0.0103(16) -0.0086(16) C13 0.0355(18) 0.0447(19) 0.0252(17) 0.0052(15) 0.0052(15) -0.0001(15) C14 0.0284(16) 0.0327(16) 0.0277(16) 0.0074(13) 0.0092(14) 0.0021(13) C15 0.0260(15) 0.0247(14) 0.0230(15) 0.0006(12) 0.0065(13) -0.0012(12) C16 0.0280(16) 0.0327(16) 0.0251(16) 0.0035(13) 0.0075(13) 0.0052(13) C17 0.0293(16) 0.0350(16) 0.0276(16) 0.0045(14) 0.0107(14) 0.0037(13) C18 0.0417(19) 0.0326(16) 0.0312(17) 0.0049(14) 0.0173(16) -0.0027(14) C19 0.0373(18) 0.0271(15) 0.0335(18) 0.0104(14) 0.0108(15) 0.0057(13) C20 0.0309(16) 0.0230(14) 0.0297(16) 0.0093(12) 0.0103(14) 0.0054(12) C21 0.0264(15) 0.0222(14) 0.0286(16) 0.0093(12) 0.0080(13) 0.0052(11) C22 0.0272(16) 0.0370(17) 0.0317(17) 0.0048(14) 0.0101(14) 0.0031(13) C23 0.0332(18) 0.046(2) 0.041(2) 0.0137(16) 0.0193(16) 0.0068(15) C24 0.0262(16) 0.0397(18) 0.048(2) 0.0142(16) 0.0088(16) 0.0022(14) C25 0.0292(16) 0.0298(16) 0.0362(18) 0.0124(14) 0.0006(15) -0.0017(13) C26 0.0312(16) 0.0256(15) 0.0349(18) 0.0041(13) 0.0120(15) -0.0007(12) C27 0.0263(15) 0.0406(18) 0.0265(16) 0.0003(14) 0.0080(13) 0.0017(14) C28 0.0381(19) 0.052(2) 0.0302(18) 0.0009(16) 0.0086(16) -0.0109(17) C29 0.040(2) 0.066(3) 0.0273(18) 0.0002(18) 0.0130(16) -0.0076(19) C30 0.0367(19) 0.053(2) 0.0313(19) -0.0050(17) 0.0091(16) 0.0063(17) C31 0.079(3) 0.038(2) 0.037(2) -0.0026(17) 0.016(2) 0.007(2) C32 0.069(3) 0.040(2) 0.036(2) 0.0018(17) 0.023(2) 0.0061(19) C33 0.0290(16) 0.0374(17) 0.0237(16) 0.0043(14) 0.0054(13) 0.0027(13) C34 0.0320(17) 0.0390(18) 0.0344(19) -0.0019(15) 0.0044(15) 0.0016(14) C35 0.0403(19) 0.0379(19) 0.040(2) 0.0029(16) 0.0079(17) 0.0079(16) C36 0.0364(19) 0.061(2) 0.038(2) 0.0097(18) 0.0119(17) 0.0166(18) C37 0.0315(18) 0.063(2) 0.0305(19) 0.0010(18) -0.0016(15) 0.0064(17) C38 0.0350(18) 0.045(2) 0.0265(17) 0.0005(15) 0.0000(15) 0.0066(15) C39 0.0299(16) 0.0285(15) 0.0236(15) 0.0014(13) 0.0071(13) -0.0004(12) C40 0.0316(17) 0.0361(17) 0.0301(17) 0.0059(14) 0.0072(14) 0.0044(14) C41 0.0372(19) 0.044(2) 0.037(2) 0.0093(17) 0.0042(17) 0.0052(16) C42 0.056(2) 0.0361(18) 0.0349(19) 0.0118(16) 0.0112(18) 0.0015(17) C43 0.047(2) 0.043(2) 0.047(2) 0.0132(17) 0.0231(19) 0.0006(17) C44 0.0302(17) 0.0368(17) 0.041(2) 0.0070(15) 0.0131(16) 0.0021(14) C45 0.0226(14) 0.0245(14) 0.0213(14) 0.0029(12) 0.0074(12) 0.0041(11) C46 0.0275(15) 0.0297(15) 0.0304(17) 0.0082(13) 0.0087(14) 0.0022(12) C47 0.0264(16) 0.0346(17) 0.0344(18) 0.0084(14) 0.0077(14) 0.0000(13) C48 0.0233(15) 0.0411(18) 0.0346(18) 0.0062(15) 0.0039(14) 0.0054(14) C49 0.0331(17) 0.0359(17) 0.0348(18) 0.0181(15) 0.0030(15) 0.0081(14) C50 0.0262(15) 0.0245(14) 0.0310(17) 0.0086(13) 0.0062(13) 0.0014(12) C51 0.0193(13) 0.0242(14) 0.0259(15) 0.0047(12) 0.0062(12) 0.0016(11) C52 0.0281(15) 0.0270(15) 0.0259(16) 0.0051(13) 0.0059(13) 0.0030(12) C53 0.0319(16) 0.0303(16) 0.0276(16) 0.0088(13) 0.0054(14) 0.0007(13) C54 0.0299(16) 0.0217(14) 0.0358(18) 0.0077(13) 0.0026(14) 0.0028(12) C55 0.0237(14) 0.0242(14) 0.0309(17) 0.0005(13) 0.0040(13) 0.0038(12) C56 0.0252(15) 0.0263(14) 0.0274(16) 0.0030(13) 0.0093(13) 0.0009(12) C57 0.0297(15) 0.0218(13) 0.0227(15) 0.0052(12) 0.0100(13) 0.0032(12) C58 0.0319(17) 0.0272(15) 0.0332(18) 0.0035(13) 0.0128(15) 0.0037(13) C59 0.045(2) 0.0333(17) 0.0353(19) 0.0023(15) 0.0221(17) 0.0098(15) C60 0.056(2) 0.0312(17) 0.0296(18) -0.0007(14) 0.0186(17) 0.0027(16) C61 0.0438(19) 0.0271(15) 0.0243(16) 0.0044(13) 0.0025(15) 0.0032(14) C62 0.0379(18) 0.0247(14) 0.0258(16) 0.0067(13) 0.0081(14) 0.0051(13) C63 0.0302(15) 0.0189(13) 0.0274(16) 0.0066(12) 0.0062(13) 0.0014(12) C64 0.0340(17) 0.0262(15) 0.0320(18) 0.0023(13) 0.0099(15) 0.0057(13) C65 0.0398(19) 0.0303(16) 0.0300(18) 0.0008(14) 0.0081(15) 0.0050(14) C66 0.043(2) 0.0353(17) 0.0252(17) 0.0022(14) 0.0041(15) -0.0050(15) C67 0.0375(18) 0.0292(16) 0.0345(19) 0.0086(14) -0.0025(16) 0.0031(14) C68 0.0365(17) 0.0203(14) 0.0318(17) 0.0041(13) 0.0048(15) 0.0064(13) C69 0.0292(15) 0.0202(13) 0.0294(16) 0.0030(12) 0.0051(14) 0.0060(12) C70 0.0324(17) 0.0402(18) 0.0363(19) 0.0062(16) 0.0070(15) 0.0053(15) C71 0.044(2) 0.055(2) 0.045(2) 0.0223(19) 0.0023(19) 0.0192(18) C72 0.0318(18) 0.048(2) 0.056(3) 0.019(2) 0.0021(18) 0.0186(16) C73 0.0338(18) 0.0343(18) 0.058(3) 0.0028(17) 0.0199(18) 0.0068(15) C74 0.0304(16) 0.0237(14) 0.0407(19) 0.0060(14) 0.0113(15) 0.0050(12) C75 0.0269(15) 0.0256(14) 0.0280(16) 0.0111(13) 0.0014(13) 0.0040(12) C76 0.0423(19) 0.0262(16) 0.0356(19) 0.0054(14) 0.0085(16) -0.0020(14) C77 0.048(2) 0.0308(17) 0.044(2) 0.0170(16) 0.0019(18) -0.0073(15) C78 0.042(2) 0.0417(19) 0.046(2) 0.0231(17) 0.0086(18) -0.0047(16) C79 0.049(2) 0.043(2) 0.041(2) 0.0178(17) 0.0207(18) 0.0066(17) C80 0.0381(18) 0.0280(16) 0.0374(19) 0.0108(14) 0.0134(16) 0.0048(13) C81 0.067(4) 0.083(4) 0.117(6) -0.004(4) 0.020(4) 0.007(3) C82 0.045(2) 0.056(3) 0.108(5) 0.038(3) 0.017(3) 0.019(2) C83 0.047(2) 0.046(2) 0.084(4) 0.033(2) 0.025(2) 0.0147(19) C84 0.041(2) 0.063(3) 0.086(4) 0.034(3) 0.016(2) 0.021(2) C85 0.064(3) 0.112(5) 0.076(4) 0.043(4) 0.015(3) 0.041(3) C86 0.048(3) 0.083(4) 0.119(5) 0.062(4) 0.035(3) 0.015(3) C87 0.053(3) 0.068(3) 0.114(5) 0.055(4) 0.011(3) 0.012(2) C88 0.300(16) 0.136(8) 0.073(5) 0.027(5) 0.054(8) -0.014(9) C89 0.135(6) 0.071(4) 0.071(4) 0.018(3) 0.034(4) -0.008(4) C90 0.062(3) 0.091(4) 0.111(5) 0.016(4) 0.006(4) 0.011(3) C91 0.067(4) 0.069(4) 0.130(6) -0.017(4) 0.038(4) -0.004(3) C92 0.103(5) 0.070(4) 0.118(6) -0.001(4) 0.015(5) 0.008(4) C93 0.078(5) 0.082(5) 0.179(9) -0.014(5) -0.003(5) 0.024(4) C94 0.075(4) 0.089(5) 0.163(8) 0.024(5) 0.068(5) 0.012(4) C95 0.065(3) 0.043(2) 0.040(2) 0.0119(17) 0.018(2) 0.0002(19) C96 0.051(2) 0.0376(18) 0.0312(18) 0.0157(15) 0.0112(17) 0.0015(16) C97 0.041(2) 0.0356(19) 0.074(3) 0.006(2) 0.016(2) 0.0024(16) C98 0.051(2) 0.037(2) 0.091(4) 0.007(2) 0.031(3) 0.0057(18) C99 0.059(2) 0.0295(17) 0.047(2) 0.0116(16) 0.015(2) 0.0070(17) C100 0.051(2) 0.050(2) 0.073(3) -0.002(2) 0.022(2) -0.008(2) C101 0.052(3) 0.059(3) 0.070(3) 0.003(2) 0.034(2) -0.003(2) C102 0.061(3) 0.056(3) 0.098(4) -0.006(3) 0.029(3) -0.010(2) C103 0.048(2) 0.0357(19) 0.061(3) -0.0041(18) 0.026(2) 0.0022(17) C104 0.044(2) 0.042(2) 0.036(2) 0.0001(16) 0.0111(17) 0.0099(16) C105 0.051(2) 0.048(2) 0.045(2) -0.0005(18) 0.020(2) 0.0011(19) C106 0.045(2) 0.089(4) 0.042(2) 0.001(2) 0.013(2) -0.007(2) C107 0.053(3) 0.101(4) 0.047(3) 0.014(3) 0.012(2) 0.001(3) C108 0.069(3) 0.066(3) 0.046(3) 0.010(2) 0.023(2) 0.001(2) C109 0.075(4) 0.079(4) 0.084(4) 0.019(3) 0.017(3) -0.001(3) C110 0.070(3) 0.067(3) 0.047(3) 0.010(2) 0.008(2) 0.006(3) C111 0.083(4) 0.057(3) 0.061(3) 0.014(2) 0.007(3) 0.010(3) C112 0.097(4) 0.067(3) 0.059(3) 0.027(3) -0.004(3) 0.001(3) C113 0.091(4) 0.084(4) 0.066(4) 0.030(3) 0.007(3) -0.012(3) C114 0.081(4) 0.078(4) 0.086(4) 0.030(3) 0.022(3) 0.007(3) C115 0.071(3) 0.060(3) 0.071(3) 0.027(3) 0.021(3) 0.007(2) C116 0.148(8) 0.073(5) 0.204(11) -0.008(6) 0.054(8) 0.005(5) C117 0.090(4) 0.071(4) 0.095(5) 0.013(4) 0.012(4) -0.006(3) C118 0.085(5) 0.103(5) 0.106(6) 0.040(5) 0.018(4) -0.012(4) C119 0.094(5) 0.131(6) 0.075(4) 0.038(5) 0.016(4) -0.011(5) C120 0.104(5) 0.112(6) 0.071(4) 0.005(4) 0.019(4) -0.003(4) C121 0.094(4) 0.074(4) 0.077(4) 0.014(3) 0.010(4) 0.002(3) C122 0.087(4) 0.077(4) 0.066(3) 0.029(3) 0.000(3) 0.002(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 P4 2.2192(9) . ? Cu1 S5 2.3259(8) . ? Cu1 S4 2.3551(9) . ? Cu1 S3 2.3842(8) . ? Cu2 P5 2.2139(9) . ? Cu2 S6 2.2334(9) . ? Cu2 S5 2.2868(8) . ? Cu3 P6 2.2825(8) . ? Cu3 P7 2.2981(8) . ? Cu3 S2 2.3642(9) . ? Cu3 S1 2.4223(8) . ? P1 O2 1.601(2) . ? P1 O1 1.605(2) . ? P1 S1 1.9611(11) . ? P1 S5 2.0155(11) . ? P2 O4 1.622(2) . ? P2 O2 1.653(2) . ? P2 S2 1.9786(10) . ? P2 S3 1.9819(11) . ? P3 O3 1.585(3) . ? P3 O1 1.645(2) . ? P3 S4 1.9718(13) . ? P3 S6 2.0032(11) . ? P4 C9 1.831(3) . ? P4 C21 1.831(3) . ? P4 C15 1.834(3) . ? P5 C27 1.826(3) . ? P5 C33 1.826(4) . ? P5 C39 1.829(4) . ? P6 C57 1.830(3) . ? P6 C51 1.836(3) . ? P6 C45 1.836(3) . ? P7 C75 1.828(3) . ? P7 C69 1.833(3) . ? P7 C63 1.837(3) . ? O3 C5 1.452(5) . ? O4 C1 1.493(4) . ? C1 C3 1.505(6) . ? C1 C4 1.511(5) . ? C1 C2 1.538(5) . ? C5 C8 1.514(6) . ? C5 C7 1.517(6) . ? C5 C6 1.529(7) . ? C9 C10 1.391(5) . ? C9 C14 1.393(5) . ? C10 C11 1.401(5) . ? C11 C12 1.380(6) . ? C12 C13 1.376(6) . ? C13 C14 1.399(5) . ? C15 C20 1.385(5) . ? C15 C16 1.400(4) . ? C16 C17 1.391(5) . ? C17 C18 1.376(5) . ? C18 C19 1.389(5) . ? C19 C20 1.394(5) . ? C21 C26 1.392(5) . ? C21 C22 1.397(4) . ? C22 C23 1.391(5) . ? C23 C24 1.383(5) . ? C24 C25 1.380(5) . ? C25 C26 1.386(5) . ? C27 C32 1.379(5) . ? C27 C28 1.391(5) . ? C28 C29 1.396(5) . ? C29 C30 1.365(6) . ? C30 C31 1.366(6) . ? C31 C32 1.397(5) . ? C33 C38 1.393(5) . ? C33 C34 1.395(5) . ? C34 C35 1.384(5) . ? C35 C36 1.371(6) . ? C36 C37 1.385(5) . ? C37 C38 1.393(5) . ? C39 C40 1.385(5) . ? C39 C44 1.397(4) . ? C40 C41 1.377(5) . ? C41 C42 1.381(5) . ? C42 C43 1.391(6) . ? C43 C44 1.381(6) . ? C45 C50 1.387(5) . ? C45 C46 1.397(4) . ? C46 C47 1.388(5) . ? C47 C48 1.383(5) . ? C48 C49 1.390(5) . ? C49 C50 1.389(5) . ? C51 C52 1.388(4) . ? C51 C56 1.402(4) . ? C52 C53 1.389(5) . ? C53 C54 1.388(4) . ? C54 C55 1.393(5) . ? C55 C56 1.392(5) . ? C57 C58 1.395(4) . ? C57 C62 1.396(5) . ? C58 C59 1.400(4) . ? C59 C60 1.383(6) . ? C60 C61 1.380(5) . ? C61 C62 1.397(4) . ? C63 C68 1.396(5) . ? C63 C64 1.397(4) . ? C64 C65 1.396(5) . ? C65 C66 1.386(6) . ? C66 C67 1.387(5) . ? C67 C68 1.400(5) . ? C69 C70 1.384(5) . ? C69 C74 1.397(4) . ? C70 C71 1.394(5) . ? C71 C72 1.374(6) . ? C72 C73 1.374(6) . ? C73 C74 1.390(5) . ? C75 C80 1.399(4) . ? C75 C76 1.401(4) . ? C76 C77 1.386(5) . ? C77 C78 1.377(6) . ? C78 C79 1.385(5) . ? C79 C80 1.384(5) . ? C81 C82 1.531(9) . ? C82 C87 1.362(8) . ? C82 C83 1.391(7) . ? C83 C84 1.364(7) . ? C84 C85 1.433(8) . ? C85 C86 1.354(9) . ? C86 C87 1.366(9) . ? C88 C89 1.476(10) . ? C89 C94 1.370(11) . ? C89 C90 1.422(9) . ? C90 C91 1.320(9) . ? C91 C92 1.335(10) . ? C92 C93 1.300(10) . ? C93 C94 1.363(12) . ? C95 C96 1.519(5) . ? C96 C97 1.365(5) . ? C96 C101 1.370(6) . ? C97 C98 1.388(6) . ? C98 C99 1.370(6) . ? C99 C100 1.364(6) . ? C100 C101 1.397(6) . ? C102 C103 1.478(6) . ? C103 C104 1.386(6) . ? C103 C108 1.418(7) . ? C104 C105 1.363(6) . ? C105 C106 1.375(7) . ? C106 C107 1.379(8) . ? C107 C108 1.367(7) . ? C109 C110 1.476(8) . ? C110 C111 1.394(8) . ? C110 C115 1.395(8) . ? C111 C112 1.381(8) . ? C112 C113 1.368(9) . ? C113 C114 1.374(9) . ? C114 C115 1.380(8) . ? C116 C117 1.494(10) . ? C117 C118 1.360(10) . ? C117 C122 1.399(9) . ? C118 C119 1.408(11) . ? C119 C120 1.401(11) . ? C120 C121 1.382(10) . ? C121 C122 1.379(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P4 Cu1 S5 116.92(3) . . ? P4 Cu1 S4 114.54(3) . . ? S5 Cu1 S4 108.47(3) . . ? P4 Cu1 S3 105.39(3) . . ? S5 Cu1 S3 105.79(3) . . ? S4 Cu1 S3 104.56(3) . . ? P5 Cu2 S6 128.80(3) . . ? P5 Cu2 S5 115.65(3) . . ? S6 Cu2 S5 115.40(3) . . ? P6 Cu3 P7 112.83(3) . . ? P6 Cu3 S2 101.35(3) . . ? P7 Cu3 S2 116.83(3) . . ? P6 Cu3 S1 106.75(3) . . ? P7 Cu3 S1 109.85(3) . . ? S2 Cu3 S1 108.54(3) . . ? O2 P1 O1 99.37(11) . . ? O2 P1 S1 111.71(8) . . ? O1 P1 S1 107.84(10) . . ? O2 P1 S5 110.07(9) . . ? O1 P1 S5 110.20(9) . . ? S1 P1 S5 116.30(5) . . ? O4 P2 O2 101.05(12) . . ? O4 P2 S2 107.42(8) . . ? O2 P2 S2 107.85(8) . . ? O4 P2 S3 113.48(9) . . ? O2 P2 S3 108.63(8) . . ? S2 P2 S3 117.09(5) . . ? O3 P3 O1 101.34(12) . . ? O3 P3 S4 107.21(11) . . ? O1 P3 S4 110.83(9) . . ? O3 P3 S6 109.46(11) . . ? O1 P3 S6 107.85(9) . . ? S4 P3 S6 118.75(6) . . ? C9 P4 C21 105.10(14) . . ? C9 P4 C15 105.25(14) . . ? C21 P4 C15 104.56(15) . . ? C9 P4 Cu1 115.99(12) . . ? C21 P4 Cu1 111.53(10) . . ? C15 P4 Cu1 113.42(10) . . ? C27 P5 C33 106.75(16) . . ? C27 P5 C39 102.19(16) . . ? C33 P5 C39 104.52(15) . . ? C27 P5 Cu2 116.42(11) . . ? C33 P5 Cu2 110.01(11) . . ? C39 P5 Cu2 115.86(11) . . ? C57 P6 C51 102.41(14) . . ? C57 P6 C45 104.80(14) . . ? C51 P6 C45 103.00(14) . . ? C57 P6 Cu3 111.73(10) . . ? C51 P6 Cu3 115.00(9) . . ? C45 P6 Cu3 118.19(10) . . ? C75 P7 C69 101.86(15) . . ? C75 P7 C63 101.95(14) . . ? C69 P7 C63 104.09(14) . . ? C75 P7 Cu3 119.53(10) . . ? C69 P7 Cu3 112.74(10) . . ? C63 P7 Cu3 114.72(10) . . ? P1 S1 Cu3 98.41(4) . . ? P2 S2 Cu3 105.35(4) . . ? P2 S3 Cu1 100.01(4) . . ? P3 S4 Cu1 102.62(4) . . ? P1 S5 Cu2 102.43(4) . . ? P1 S5 Cu1 96.12(4) . . ? Cu2 S5 Cu1 101.25(3) . . ? P3 S6 Cu2 99.42(4) . . ? P1 O1 P3 132.14(15) . . ? P1 O2 P2 129.42(14) . . ? C5 O3 P3 133.3(2) . . ? C1 O4 P2 128.6(2) . . ? O4 C1 C3 109.1(3) . . ? O4 C1 C4 111.9(3) . . ? C3 C1 C4 112.7(3) . . ? O4 C1 C2 100.1(3) . . ? C3 C1 C2 111.5(3) . . ? C4 C1 C2 110.9(3) . . ? O3 C5 C8 107.1(4) . . ? O3 C5 C7 103.3(3) . . ? C8 C5 C7 112.3(4) . . ? O3 C5 C6 111.0(4) . . ? C8 C5 C6 111.1(4) . . ? C7 C5 C6 111.7(4) . . ? C10 C9 C14 119.1(3) . . ? C10 C9 P4 123.9(3) . . ? C14 C9 P4 116.9(2) . . ? C9 C10 C11 120.0(4) . . ? C12 C11 C10 120.1(4) . . ? C13 C12 C11 120.7(3) . . ? C12 C13 C14 119.5(4) . . ? C9 C14 C13 120.7(3) . . ? C20 C15 C16 119.0(3) . . ? C20 C15 P4 123.7(2) . . ? C16 C15 P4 117.3(3) . . ? C17 C16 C15 120.4(3) . . ? C18 C17 C16 120.0(3) . . ? C17 C18 C19 120.2(3) . . ? C18 C19 C20 119.8(3) . . ? C15 C20 C19 120.5(3) . . ? C26 C21 C22 119.1(3) . . ? C26 C21 P4 120.0(2) . . ? C22 C21 P4 120.2(3) . . ? C23 C22 C21 120.2(3) . . ? C24 C23 C22 120.1(3) . . ? C25 C24 C23 120.0(3) . . ? C24 C25 C26 120.4(3) . . ? C25 C26 C21 120.2(3) . . ? C32 C27 C28 118.2(3) . . ? C32 C27 P5 122.6(3) . . ? C28 C27 P5 119.0(3) . . ? C27 C28 C29 119.9(4) . . ? C30 C29 C28 121.0(4) . . ? C29 C30 C31 119.8(3) . . ? C30 C31 C32 119.9(4) . . ? C27 C32 C31 121.3(4) . . ? C38 C33 C34 119.2(3) . . ? C38 C33 P5 123.7(3) . . ? C34 C33 P5 117.1(3) . . ? C35 C34 C33 120.7(3) . . ? C36 C35 C34 120.0(3) . . ? C35 C36 C37 120.2(4) . . ? C36 C37 C38 120.5(3) . . ? C33 C38 C37 119.5(3) . . ? C40 C39 C44 118.8(3) . . ? C40 C39 P5 117.5(2) . . ? C44 C39 P5 123.7(3) . . ? C41 C40 C39 120.6(3) . . ? C40 C41 C42 120.6(4) . . ? C41 C42 C43 119.5(4) . . ? C44 C43 C42 120.0(3) . . ? C43 C44 C39 120.5(4) . . ? C50 C45 C46 119.5(3) . . ? C50 C45 P6 118.3(2) . . ? C46 C45 P6 122.2(3) . . ? C47 C46 C45 120.1(3) . . ? C48 C47 C46 120.3(3) . . ? C47 C48 C49 119.7(3) . . ? C50 C49 C48 120.3(3) . . ? C45 C50 C49 120.1(3) . . ? C52 C51 C56 118.8(3) . . ? C52 C51 P6 123.4(2) . . ? C56 C51 P6 117.8(2) . . ? C51 C52 C53 121.0(3) . . ? C54 C53 C52 120.2(3) . . ? C53 C54 C55 119.3(3) . . ? C56 C55 C54 120.5(3) . . ? C55 C56 C51 120.1(3) . . ? C58 C57 C62 119.4(3) . . ? C58 C57 P6 124.5(3) . . ? C62 C57 P6 116.2(2) . . ? C57 C58 C59 120.0(3) . . ? C60 C59 C58 120.0(3) . . ? C61 C60 C59 120.4(3) . . ? C60 C61 C62 120.0(3) . . ? C57 C62 C61 120.2(3) . . ? C68 C63 C64 118.9(3) . . ? C68 C63 P7 116.9(2) . . ? C64 C63 P7 124.2(3) . . ? C65 C64 C63 120.2(3) . . ? C66 C65 C64 120.5(3) . . ? C65 C66 C67 119.9(3) . . ? C66 C67 C68 119.7(3) . . ? C63 C68 C67 120.7(3) . . ? C70 C69 C74 118.7(3) . . ? C70 C69 P7 121.3(2) . . ? C74 C69 P7 119.8(3) . . ? C69 C70 C71 119.9(3) . . ? C72 C71 C70 121.3(4) . . ? C71 C72 C73 119.1(4) . . ? C72 C73 C74 120.5(4) . . ? C73 C74 C69 120.5(4) . . ? C80 C75 C76 118.4(3) . . ? C80 C75 P7 120.2(2) . . ? C76 C75 P7 121.4(2) . . ? C77 C76 C75 120.7(3) . . ? C78 C77 C76 120.2(3) . . ? C77 C78 C79 119.9(3) . . ? C80 C79 C78 120.5(3) . . ? C79 C80 C75 120.4(3) . . ? C87 C82 C83 119.4(6) . . ? C87 C82 C81 119.5(5) . . ? C83 C82 C81 121.1(5) . . ? C84 C83 C82 122.3(5) . . ? C83 C84 C85 117.4(5) . . ? C86 C85 C84 118.6(6) . . ? C85 C86 C87 123.1(5) . . ? C82 C87 C86 119.1(5) . . ? C94 C89 C90 115.1(6) . . ? C94 C89 C88 122.5(9) . . ? C90 C89 C88 122.0(9) . . ? C91 C90 C89 121.3(6) . . ? C90 C91 C92 120.5(6) . . ? C93 C92 C91 121.0(8) . . ? C92 C93 C94 121.2(8) . . ? C93 C94 C89 120.8(6) . . ? C97 C96 C101 117.7(4) . . ? C97 C96 C95 121.6(4) . . ? C101 C96 C95 120.7(4) . . ? C96 C97 C98 121.6(4) . . ? C99 C98 C97 120.4(4) . . ? C100 C99 C98 118.6(4) . . ? C99 C100 C101 120.5(4) . . ? C96 C101 C100 121.1(4) . . ? C104 C103 C108 116.8(4) . . ? C104 C103 C102 122.2(5) . . ? C108 C103 C102 120.9(5) . . ? C105 C104 C103 122.3(4) . . ? C104 C105 C106 120.3(4) . . ? C105 C106 C107 119.1(4) . . ? C108 C107 C106 121.2(5) . . ? C107 C108 C103 120.3(5) . . ? C111 C110 C115 117.2(5) . . ? C111 C110 C109 122.6(5) . . ? C115 C110 C109 120.2(5) . . ? C112 C111 C110 121.3(6) . . ? C113 C112 C111 120.1(6) . . ? C112 C113 C114 120.0(6) . . ? C113 C114 C115 120.0(6) . . ? C114 C115 C110 121.3(5) . . ? C118 C117 C122 118.5(7) . . ? C118 C117 C116 120.9(8) . . ? C122 C117 C116 120.6(8) . . ? C117 C118 C119 121.6(8) . . ? C120 C119 C118 119.3(7) . . ? C121 C120 C119 118.5(7) . . ? C122 C121 C120 121.3(7) . . ? C121 C122 C117 120.6(6) . . ? _diffrn_measured_fraction_theta_max 0.927 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 0.532 _refine_diff_density_min -0.493 _refine_diff_density_rms 0.077