# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_year ? _journal_page_first ? _publ_contact_author_name 'Stuart James' _publ_contact_author_address ; School of Chemistry Queen's University Belfast David Keir Building Stranmillis Road Belfast BT9 5AG UNITED KINGDOM ; _publ_contact_author_email S.JAMES@QUB.AC.UK _publ_section_title ; A discrete dimer of coordination clusters connected through additional bridging ligands ; loop_ _publ_author_name 'Stuart James' 'Jonathan P. H. Charmant' 'Mark Nieuwenhuyzen' 'Jianyong Zhang.' data_jz002m _database_code_depnum_ccdc_archive 'CCDC 242989' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C266 H207 Ag8 Cl3 F48 N25 O8 P18 Sb8' _chemical_formula_weight 7294.34 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 24.491(11) _cell_length_b 17.774(8) _cell_length_c 35.165(16) _cell_angle_alpha 90.00 _cell_angle_beta 94.920(8) _cell_angle_gamma 90.00 _cell_volume 15251(12) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'irregular chunk' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 1.588 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7158 _exptl_absorpt_coefficient_mu 1.401 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.6472 _exptl_absorpt_correction_T_max 0.7966 _exptl_absorpt_process_details empirical _exptl_special_details ; the following restraints were used in the refinement simu c19 c20 c21 c22 c23 c24 simu c25 c26 c27 c28 c29 c30 simu c43 c44 c45 c46 c47 c48 simu c49 c50 c51 c52 c53 c54 simu c97 c98 c99 c100 c101 c102 simu c103 c104 c105 c106 c107 c108 simu c109 c110 c111 c112 c113 c114 simu c121 c122 c123 c124 c125 c126 dfix 1.23 c109 c110 c109 c114 c111 c110 c111 c112 c113 c114 c112 c113 dfix 1.23 c113 c114 c113 c112 c110 c111 c110 c109 c114 c109 c114 c113 flat c109 c110 c111 c112 c113 c114 sadi C1SA cl1 C1SA cl2 C1SA cl3 sadi cl1 cl2 cl2 cl3 cl3 cl1 sadi h1sa cl1 h1sa cl2 h1sa cl3 Hydrogen atoms on disordered water molecule were not located. ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 144575 _diffrn_reflns_av_R_equivalents 0.1851 _diffrn_reflns_av_sigmaI/netI 0.2125 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 0.83 _diffrn_reflns_theta_max 25.00 _reflns_number_total 26831 _reflns_number_gt 9411 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 26831 _refine_ls_number_parameters 1559 _refine_ls_number_restraints 373 _refine_ls_R_factor_all 0.2502 _refine_ls_R_factor_gt 0.1019 _refine_ls_wR_factor_ref 0.3042 _refine_ls_wR_factor_gt 0.2543 _refine_ls_goodness_of_fit_ref 1.230 _refine_ls_restrained_S_all 1.333 _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 0.35331(6) -0.78094(9) 0.69037(4) 0.0469(4) Uani 1 1 d . . . Ag2 Ag 0.15872(6) -0.95376(8) 0.59908(4) 0.0430(4) Uani 1 1 d . . . Ag3 Ag 0.32041(6) -0.65193(9) 0.52343(4) 0.0491(4) Uani 1 1 d . . . Ag4 Ag 0.17240(7) -0.56382(9) 0.68017(5) 0.0593(5) Uani 1 1 d . . . P1 P 0.3884(2) -0.6507(3) 0.70033(15) 0.0490(14) Uani 1 1 d . . . P2 P 0.2884(2) -0.8413(3) 0.73222(14) 0.0407(13) Uani 1 1 d . . . P3 P 0.4077(2) -0.8581(3) 0.64672(14) 0.0404(13) Uani 1 1 d . . . P4 P 0.2380(2) -1.0131(3) 0.57469(14) 0.0385(13) Uani 1 1 d . . . P5 P 0.1056(2) -0.9464(3) 0.65365(15) 0.0435(13) Uani 1 1 d . . . P6 P 0.3346(2) -0.7804(3) 0.50337(14) 0.0439(13) Uani 1 1 d . . . P7 P 0.3709(2) -0.5452(3) 0.55300(15) 0.0447(14) Uani 1 1 d . . . P8 P 0.1147(2) -0.6548(3) 0.70652(15) 0.0441(13) Uani 1 1 d . . . P9 P 0.2271(2) -0.4645(3) 0.65685(16) 0.0446(14) Uani 1 1 d . . . N1S N 0.1161(8) -0.8812(11) 0.5493(6) 0.074(6) Uani 1 1 d . . . C2S C 0.0853(10) -0.8302(13) 0.5423(6) 0.064(7) Uani 1 1 d . . . C3S C 0.0464(9) -0.7739(13) 0.5347(7) 0.060(6) Uani 1 1 d . . . C4S C -0.0077(12) -0.7931(14) 0.5351(8) 0.101(10) Uani 1 1 d . . . H4SA H -0.0175 -0.8439 0.5395 0.122 Uiso 1 1 calc R . . C5S C -0.0498(10) -0.7371(14) 0.5290(8) 0.091(9) Uani 1 1 d . . . H5SA H -0.0870 -0.7487 0.5319 0.110 Uiso 1 1 calc R . . C6S C -0.0347(8) -0.6670(11) 0.5189(6) 0.048(5) Uani 1 1 d . . . C7S C 0.0182(8) -0.6529(13) 0.5143(7) 0.070(7) Uani 1 1 d . . . H7SA H 0.0279 -0.6044 0.5057 0.084 Uiso 1 1 calc R . . C8S C 0.0589(10) -0.7057(14) 0.5214(8) 0.084(8) Uani 1 1 d . . . H8SA H 0.0956 -0.6939 0.5170 0.101 Uiso 1 1 calc R . . C9S C -0.0802(8) -0.6111(12) 0.5105(6) 0.056(6) Uani 1 1 d . . . C10S C -0.1238(8) -0.6094(12) 0.5334(6) 0.055(6) Uani 1 1 d . . . H10A H -0.1259 -0.6445 0.5536 0.066 Uiso 1 1 calc R . . C11S C -0.1636(8) -0.5561(12) 0.5262(6) 0.056(6) Uani 1 1 d . . . H11A H -0.1943 -0.5556 0.5410 0.067 Uiso 1 1 calc R . . C12S C -0.1602(9) -0.5037(12) 0.4983(6) 0.054(6) Uani 1 1 d . . . C13S C -0.1165(9) -0.5061(12) 0.4759(7) 0.063(6) Uani 1 1 d . . . H13A H -0.1150 -0.4709 0.4557 0.076 Uiso 1 1 calc R . . C14S C -0.0755(9) -0.5576(12) 0.4820(6) 0.061(6) Uani 1 1 d . . . H14A H -0.0448 -0.5572 0.4673 0.073 Uiso 1 1 calc R . . C15S C -0.2026(9) -0.4501(13) 0.4933(6) 0.059(6) Uani 1 1 d . . . N16S N -0.2353(7) -0.4035(12) 0.4901(6) 0.073(6) Uani 1 1 d . . . C1 C 0.3593(8) -0.5892(11) 0.6637(5) 0.043(5) Uani 1 1 d . . . N2 N 0.3792(6) -0.5876(8) 0.6274(4) 0.039(4) Uani 1 1 d . . . C3 C 0.3520(7) -0.5441(11) 0.6011(5) 0.036(5) Uani 1 1 d . . . N4 N 0.3078(6) -0.5016(8) 0.6078(4) 0.038(4) Uani 1 1 d . . . C5 C 0.2895(8) -0.5082(10) 0.6428(6) 0.047(5) Uani 1 1 d . . . N6 N 0.3133(6) -0.5527(9) 0.6713(4) 0.043(4) Uani 1 1 d . . . C7 C 0.3519(8) -0.4533(11) 0.5353(6) 0.044(5) Uani 1 1 d . . . C8 C 0.3661(8) -0.3891(12) 0.5545(7) 0.058(6) Uani 1 1 d . . . H8A H 0.3840 -0.3919 0.5795 0.069 Uiso 1 1 calc R . . C9 C 0.3543(9) -0.3171(13) 0.5375(7) 0.063(6) Uani 1 1 d . . . H9A H 0.3653 -0.2727 0.5511 0.075 Uiso 1 1 calc R . . C10 C 0.3271(8) -0.3117(14) 0.5013(7) 0.060(6) Uani 1 1 d . . . H10B H 0.3177 -0.2641 0.4904 0.072 Uiso 1 1 calc R . . C11 C 0.3137(9) -0.3790(14) 0.4813(7) 0.069(7) Uani 1 1 d . . . H11B H 0.2967 -0.3771 0.4560 0.083 Uiso 1 1 calc R . . C12 C 0.3257(8) -0.4483(11) 0.4988(5) 0.046(5) Uani 1 1 d . . . H12A H 0.3157 -0.4932 0.4853 0.055 Uiso 1 1 calc R . . C13 C 0.4453(7) -0.5474(10) 0.5564(5) 0.039(5) Uani 1 1 d D . . C14 C 0.4767(7) -0.5075(12) 0.5823(5) 0.058(6) Uani 1 1 d D . . H14B H 0.4600 -0.4830 0.6023 0.069 Uiso 1 1 calc R . . C15 C 0.5332(7) -0.5010(11) 0.5806(6) 0.056(6) Uani 1 1 d D . . H15A H 0.5535 -0.4686 0.5981 0.068 Uiso 1 1 calc R . . C16 C 0.5589(8) -0.5389(12) 0.5553(6) 0.067(7) Uani 1 1 d D . . H16A H 0.5976 -0.5366 0.5551 0.080 Uiso 1 1 calc R . . C17 C 0.5269(8) -0.5830(12) 0.5286(6) 0.068(7) Uani 1 1 d D . . H17A H 0.5436 -0.6109 0.5098 0.082 Uiso 1 1 calc R . . C18 C 0.4709(7) -0.5850(11) 0.5303(5) 0.056(6) Uani 1 1 d D . . H18A H 0.4495 -0.6144 0.5120 0.067 Uiso 1 1 calc R . . C19 C 0.1987(7) -0.4038(12) 0.6190(6) 0.048(5) Uani 1 1 d U . . C20 C 0.1427(9) -0.3854(17) 0.6188(7) 0.094(8) Uani 1 1 d U . . H20A H 0.1204 -0.4109 0.6354 0.113 Uiso 1 1 calc R . . C21 C 0.1193(11) -0.3286(17) 0.5935(8) 0.100(8) Uani 1 1 d U . . H21A H 0.0832 -0.3102 0.5955 0.120 Uiso 1 1 calc R . . C22 C 0.1504(10) -0.3025(15) 0.5668(7) 0.080(7) Uani 1 1 d U . . H22A H 0.1338 -0.2693 0.5481 0.097 Uiso 1 1 calc R . . C23 C 0.2031(9) -0.3200(12) 0.5648(6) 0.056(6) Uani 1 1 d U . . H23A H 0.2234 -0.2979 0.5459 0.067 Uiso 1 1 calc R . . C24 C 0.2269(9) -0.3693(12) 0.5900(6) 0.057(6) Uani 1 1 d U . . H24A H 0.2644 -0.3817 0.5883 0.069 Uiso 1 1 calc R . . C25 C 0.2503(8) -0.4041(11) 0.6963(5) 0.048(5) Uani 1 1 d U . . C26 C 0.2111(10) -0.3772(15) 0.7193(6) 0.083(7) Uani 1 1 d U . . H26A H 0.1737 -0.3904 0.7140 0.100 Uiso 1 1 calc R . . C27 C 0.2270(12) -0.3313(17) 0.7499(8) 0.108(9) Uani 1 1 d U . . H27A H 0.2004 -0.3134 0.7658 0.130 Uiso 1 1 calc R . . C28 C 0.2800(11) -0.3116(15) 0.7573(7) 0.080(7) Uani 1 1 d U . . H28A H 0.2898 -0.2788 0.7781 0.096 Uiso 1 1 calc R . . C29 C 0.3191(10) -0.3368(13) 0.7363(6) 0.075(7) Uani 1 1 d U . . H29A H 0.3563 -0.3236 0.7426 0.090 Uiso 1 1 calc R . . C30 C 0.3042(9) -0.3827(13) 0.7051(6) 0.067(6) Uani 1 1 d U . . H30A H 0.3316 -0.3996 0.6895 0.080 Uiso 1 1 calc R . . C31 C 0.2161(7) -0.8249(12) 0.7143(5) 0.042(5) Uani 1 1 d . . . N32 N 0.1903(6) -0.8857(8) 0.6962(4) 0.038(4) Uani 1 1 d . . . C33 C 0.1389(8) -0.8716(11) 0.6831(5) 0.039(5) Uani 1 1 d . . . N34 N 0.1116(6) -0.8052(9) 0.6865(4) 0.043(4) Uani 1 1 d . . . C35 C 0.1426(8) -0.7494(10) 0.7035(5) 0.039(5) Uani 1 1 d . . . N36 N 0.1946(6) -0.7565(8) 0.7185(4) 0.037(4) Uani 1 1 d . . . C37 C 0.0350(8) -0.9220(11) 0.6454(6) 0.047(5) Uani 1 1 d . . . C38 C 0.0046(8) -0.8925(13) 0.6754(7) 0.066(7) Uani 1 1 d . . . H38A H 0.0233 -0.8837 0.6998 0.079 Uiso 1 1 calc R . . C39 C -0.0497(10) -0.8767(14) 0.6702(8) 0.080(8) Uani 1 1 d . . . H39A H -0.0694 -0.8570 0.6902 0.096 Uiso 1 1 calc R . . C40 C -0.0754(10) -0.8913(14) 0.6333(9) 0.079(8) Uani 1 1 d . . . H40A H -0.1126 -0.8766 0.6281 0.095 Uiso 1 1 calc R . . C41 C -0.0491(9) -0.9263(18) 0.6040(8) 0.100(10) Uani 1 1 d . . . H41A H -0.0687 -0.9404 0.5806 0.120 Uiso 1 1 calc R . . C42 C 0.0073(8) -0.9394(13) 0.6108(7) 0.068(7) Uani 1 1 d . . . H42A H 0.0267 -0.9607 0.5912 0.082 Uiso 1 1 calc R . . C43 C 0.1075(8) -1.0316(11) 0.6841(5) 0.043(5) Uani 1 1 d U . . C44 C 0.0606(9) -1.0697(14) 0.6898(7) 0.073(7) Uani 1 1 d U . . H44A H 0.0259 -1.0498 0.6806 0.088 Uiso 1 1 calc R . . C45 C 0.0636(11) -1.1365(16) 0.7088(8) 0.102(9) Uani 1 1 d U . . H45A H 0.0308 -1.1636 0.7118 0.122 Uiso 1 1 calc R . . C46 C 0.1128(10) -1.1657(15) 0.7238(8) 0.102(9) Uani 1 1 d U . . H46A H 0.1142 -1.2113 0.7380 0.123 Uiso 1 1 calc R . . C47 C 0.1593(9) -1.1276(12) 0.7179(7) 0.072(7) Uani 1 1 d U . . H47A H 0.1937 -1.1471 0.7278 0.087 Uiso 1 1 calc R . . C48 C 0.1576(8) -1.0616(12) 0.6979(6) 0.053(5) Uani 1 1 d U . . H48A H 0.1907 -1.0364 0.6935 0.063 Uiso 1 1 calc R . . C49 C 0.0475(8) -0.6595(11) 0.6834(6) 0.051(5) Uani 1 1 d U . . C50 C 0.0023(8) -0.6834(14) 0.6991(7) 0.069(6) Uani 1 1 d U . . H50A H 0.0056 -0.7005 0.7248 0.083 Uiso 1 1 calc R . . C51 C -0.0488(10) -0.6839(15) 0.6790(7) 0.078(7) Uani 1 1 d U . . H51A H -0.0798 -0.7011 0.6909 0.094 Uiso 1 1 calc R . . C52 C -0.0546(10) -0.6608(16) 0.6436(8) 0.089(8) Uani 1 1 d U . . H52A H -0.0901 -0.6610 0.6304 0.106 Uiso 1 1 calc R . . C53 C -0.0105(10) -0.6361(18) 0.6245(8) 0.107(9) Uani 1 1 d U . . H53A H -0.0152 -0.6198 0.5987 0.129 Uiso 1 1 calc R . . C54 C 0.0411(10) -0.6361(17) 0.6448(7) 0.099(8) Uani 1 1 d U . . H54A H 0.0722 -0.6203 0.6326 0.119 Uiso 1 1 calc R . . C55 C 0.1076(8) -0.6473(13) 0.7559(6) 0.052(6) Uani 1 1 d . . . C56 C 0.1099(9) -0.5765(15) 0.7727(7) 0.080(8) Uani 1 1 d . . . H56A H 0.1152 -0.5335 0.7573 0.096 Uiso 1 1 calc R . . C57 C 0.1043(14) -0.567(2) 0.8124(9) 0.121(13) Uani 1 1 d . . . H57A H 0.1077 -0.5188 0.8240 0.145 Uiso 1 1 calc R . . C58 C 0.0939(10) -0.630(2) 0.8335(8) 0.094(11) Uani 1 1 d . . . H58A H 0.0892 -0.6238 0.8599 0.113 Uiso 1 1 calc R . . C59 C 0.0898(12) -0.704(2) 0.8178(8) 0.110(11) Uani 1 1 d . . . H59A H 0.0824 -0.7467 0.8326 0.132 Uiso 1 1 calc R . . C60 C 0.0975(9) -0.7078(15) 0.7789(7) 0.072(7) Uani 1 1 d . . . H60A H 0.0957 -0.7562 0.7673 0.086 Uiso 1 1 calc R . . C61 C 0.2945(7) -0.9452(10) 0.5728(5) 0.031(4) Uani 1 1 d . . . N62 N 0.3269(6) -0.9363(8) 0.6046(4) 0.042(4) Uani 1 1 d . . . C63 C 0.3639(7) -0.8816(10) 0.6042(5) 0.032(4) Uani 1 1 d . . . N64 N 0.3673(6) -0.8349(8) 0.5739(4) 0.040(4) Uani 1 1 d . . . C65 C 0.3317(7) -0.8477(10) 0.5423(5) 0.035(5) Uani 1 1 d . . . N66 N 0.2939(6) -0.9027(8) 0.5407(4) 0.037(4) Uani 1 1 d . . . C67 C 0.2665(8) -1.0915(11) 0.6026(5) 0.041(5) Uani 1 1 d . . . C68 C 0.3194(9) -1.1147(11) 0.6004(5) 0.048(5) Uani 1 1 d . . . H68A H 0.3431 -1.0860 0.5861 0.058 Uiso 1 1 calc R . . C69 C 0.3390(9) -1.1793(12) 0.6188(6) 0.056(6) Uani 1 1 d . . . H69A H 0.3755 -1.1957 0.6165 0.067 Uiso 1 1 calc R . . C70 C 0.3039(10) -1.2208(12) 0.6409(7) 0.065(7) Uani 1 1 d . . . H70A H 0.3174 -1.2646 0.6541 0.078 Uiso 1 1 calc R . . C71 C 0.2495(10) -1.1983(12) 0.6437(6) 0.067(7) Uani 1 1 d . . . H71A H 0.2259 -1.2259 0.6586 0.080 Uiso 1 1 calc R . . C72 C 0.2313(9) -1.1333(10) 0.6236(5) 0.047(5) Uani 1 1 d . . . H72A H 0.1943 -1.1176 0.6243 0.056 Uiso 1 1 calc R . . C73 C 0.2218(8) -1.0472(10) 0.5272(5) 0.042(5) Uani 1 1 d . . . C74 C 0.2300(8) -1.1275(11) 0.5184(6) 0.049(5) Uani 1 1 d . . . H74A H 0.2482 -1.1594 0.5371 0.059 Uiso 1 1 calc R . . C75 C 0.2117(8) -1.1564(13) 0.4834(6) 0.057(6) Uani 1 1 d . . . H75A H 0.2145 -1.2088 0.4786 0.068 Uiso 1 1 calc R . . C76 C 0.1890(9) -1.1086(15) 0.4551(6) 0.069(7) Uani 1 1 d . . . H76A H 0.1775 -1.1281 0.4306 0.083 Uiso 1 1 calc R . . C77 C 0.1831(9) -1.0327(12) 0.4623(6) 0.058(6) Uani 1 1 d . . . H77A H 0.1672 -1.0008 0.4427 0.069 Uiso 1 1 calc R . . C78 C 0.2000(8) -1.0026(11) 0.4976(6) 0.052(6) Uani 1 1 d . . . H78A H 0.1966 -0.9500 0.5016 0.063 Uiso 1 1 calc R . . C79 C 0.4257(8) -0.9429(10) 0.6666(5) 0.057(6) Uiso 1 1 d D . . C80 C 0.4337(4) -1.0048(7) 0.6482(4) 0.081(8) Uiso 1 1 d D . . H80 H 0.4272 -1.0034 0.6212 0.097 Uiso 1 1 calc R . . C81 C 0.4510(4) -1.0732(7) 0.6647(4) 0.131(12) Uiso 1 1 d RD . . H81 H 0.4563 -1.1160 0.6493 0.157 Uiso 1 1 calc R . . C82 C 0.4596(4) -1.0768(7) 0.7023(4) 0.111(10) Uiso 1 1 d RD . . H82 H 0.4717 -1.1221 0.7146 0.133 Uiso 1 1 calc R . . C83 C 0.4503(4) -1.0109(7) 0.7235(4) 0.131(12) Uiso 1 1 d RD . . H83 H 0.4547 -1.0111 0.7506 0.157 Uiso 1 1 calc R . . C84 C 0.4349(4) -0.9480(7) 0.7039(4) 0.085(8) Uiso 1 1 d RD . . H84 H 0.4303 -0.9036 0.7183 0.102 Uiso 1 1 calc R . . C85 C 0.4675(8) -0.8197(10) 0.6305(5) 0.040(5) Uani 1 1 d . . . C86 C 0.5175(8) -0.8604(13) 0.6324(6) 0.065(7) Uani 1 1 d . . . H86A H 0.5180 -0.9114 0.6403 0.078 Uiso 1 1 calc R . . C87 C 0.5659(9) -0.8268(15) 0.6227(7) 0.074(8) Uani 1 1 d . . . H87A H 0.5997 -0.8531 0.6264 0.089 Uiso 1 1 calc R . . C88 C 0.5642(9) -0.7547(15) 0.6077(7) 0.071(7) Uani 1 1 d . . . H88A H 0.5966 -0.7329 0.5996 0.085 Uiso 1 1 calc R . . C89 C 0.5159(10) -0.7142(13) 0.6045(6) 0.063(6) Uani 1 1 d . . . H89A H 0.5147 -0.6650 0.5939 0.076 Uiso 1 1 calc R . . C90 C 0.4688(8) -0.7468(12) 0.6172(5) 0.050(6) Uani 1 1 d . . . H90A H 0.4363 -0.7175 0.6166 0.061 Uiso 1 1 calc R . . C91 C 0.4611(9) -0.6498(12) 0.6971(6) 0.055(6) Uani 1 1 d . . . C92 C 0.4895(9) -0.5884(13) 0.6820(6) 0.060(6) Uani 1 1 d . . . H92A H 0.4706 -0.5442 0.6733 0.072 Uiso 1 1 calc R . . C93 C 0.5493(10) -0.5954(18) 0.6804(6) 0.084(9) Uani 1 1 d . . . H93A H 0.5680 -0.5550 0.6695 0.101 Uiso 1 1 calc R . . C94 C 0.5783(13) -0.6540(17) 0.6930(8) 0.092(10) Uani 1 1 d . . . H94A H 0.6166 -0.6577 0.6908 0.111 Uiso 1 1 calc R . . C95 C 0.5494(11) -0.7089(17) 0.7093(8) 0.085(8) Uani 1 1 d . . . H95A H 0.5699 -0.7498 0.7205 0.102 Uiso 1 1 calc R . . C96 C 0.4918(10) -0.7112(14) 0.7111(6) 0.070(7) Uani 1 1 d . . . H96A H 0.4747 -0.7535 0.7216 0.084 Uiso 1 1 calc R . . C97 C 0.2883(8) -0.8199(13) 0.4656(6) 0.055(6) Uani 1 1 d U . . C98 C 0.2374(9) -0.7901(14) 0.4567(7) 0.075(7) Uani 1 1 d U . . H98A H 0.2263 -0.7495 0.4719 0.091 Uiso 1 1 calc R . . C99 C 0.2015(12) -0.8145(17) 0.4277(8) 0.093(9) Uani 1 1 d U . . H99A H 0.1674 -0.7898 0.4220 0.112 Uiso 1 1 calc R . . C100 C 0.2151(12) -0.8725(17) 0.4081(8) 0.090(9) Uani 1 1 d U . . H10C H 0.1905 -0.8910 0.3878 0.108 Uiso 1 1 calc R . . C101 C 0.2654(12) -0.9077(16) 0.4163(7) 0.092(8) Uani 1 1 d U . . H10D H 0.2739 -0.9517 0.4026 0.110 Uiso 1 1 calc R . . C102 C 0.3034(11) -0.8796(13) 0.4443(6) 0.075(7) Uani 1 1 d U . . H10E H 0.3388 -0.9011 0.4485 0.090 Uiso 1 1 calc R . . C103 C 0.4017(9) -0.7883(14) 0.4860(6) 0.066(6) Uani 1 1 d U . . C104 C 0.4104(10) -0.747(2) 0.4548(8) 0.134(10) Uani 1 1 d U . . H10F H 0.3823 -0.7167 0.4425 0.161 Uiso 1 1 calc R . . C105 C 0.4626(12) -0.751(2) 0.4414(9) 0.152(11) Uani 1 1 d U . . H10G H 0.4680 -0.7314 0.4168 0.182 Uiso 1 1 calc R . . C106 C 0.5056(10) -0.782(2) 0.4629(9) 0.117(10) Uani 1 1 d U . . H10H H 0.5401 -0.7838 0.4525 0.140 Uiso 1 1 calc R . . C107 C 0.5021(12) -0.808(2) 0.4961(10) 0.145(11) Uani 1 1 d U . . H10I H 0.5335 -0.8235 0.5118 0.174 Uiso 1 1 calc R . . C108 C 0.4483(11) -0.812(2) 0.5084(8) 0.128(10) Uani 1 1 d U . . H10J H 0.4440 -0.8314 0.5331 0.154 Uiso 1 1 calc R . . C109 C 0.3684(12) -0.5992(15) 0.7425(7) 0.094(8) Uiso 1 1 d DU . . C110 C 0.3978(12) -0.5458(15) 0.7573(8) 0.107(9) Uiso 1 1 d DU . . H110 H 0.4314 -0.5351 0.7468 0.128 Uiso 1 1 calc R . . C111 C 0.3848(18) -0.506(2) 0.7853(9) 0.208(17) Uiso 1 1 d DU . . H111 H 0.4084 -0.4674 0.7961 0.250 Uiso 1 1 calc R . . C112 C 0.338(2) -0.520(3) 0.7982(16) 0.32(2) Uiso 1 1 d DU . . H112 H 0.3255 -0.4940 0.8195 0.380 Uiso 1 1 calc R . . C113 C 0.311(3) -0.571(3) 0.7798(15) 0.37(3) Uiso 1 1 d DU . . H113 H 0.2757 -0.5787 0.7887 0.443 Uiso 1 1 calc R . . C114 C 0.3202(13) -0.613(2) 0.7523(11) 0.167(14) Uiso 1 1 d DU . . H114 H 0.2955 -0.6491 0.7407 0.200 Uiso 1 1 calc R . . C115 C 0.2946(7) -0.9412(11) 0.7368(5) 0.044(5) Uani 1 1 d . . . C116 C 0.3055(8) -0.9815(13) 0.7041(6) 0.057(6) Uani 1 1 d . . . H11H H 0.3084 -0.9564 0.6805 0.068 Uiso 1 1 calc R . . C117 C 0.3121(8) -1.0619(14) 0.7071(7) 0.060(6) Uani 1 1 d . . . H11I H 0.3221 -1.0898 0.6857 0.072 Uiso 1 1 calc R . . C118 C 0.3041(9) -1.0987(13) 0.7407(7) 0.065(7) Uani 1 1 d . . . H11J H 0.3061 -1.1520 0.7414 0.078 Uiso 1 1 calc R . . C119 C 0.2936(11) -1.0612(13) 0.7722(7) 0.077(8) Uani 1 1 d . . . H11K H 0.2900 -1.0871 0.7955 0.093 Uiso 1 1 calc R . . C120 C 0.2880(9) -0.9812(14) 0.7700(6) 0.067(7) Uani 1 1 d . . . H12B H 0.2795 -0.9544 0.7921 0.080 Uiso 1 1 calc R . . C121 C 0.2935(8) -0.8082(12) 0.7799(5) 0.053(5) Uani 1 1 d U . . C122 C 0.3449(9) -0.8023(15) 0.7982(7) 0.086(8) Uani 1 1 d U . . H12C H 0.3766 -0.8134 0.7855 0.103 Uiso 1 1 calc R . . C123 C 0.3490(11) -0.7792(18) 0.8367(8) 0.109(9) Uani 1 1 d U . . H12D H 0.3842 -0.7821 0.8503 0.131 Uiso 1 1 calc R . . C124 C 0.3057(11) -0.7522(19) 0.8568(8) 0.110(9) Uani 1 1 d U . . H12E H 0.3109 -0.7307 0.8816 0.131 Uiso 1 1 calc R . . C125 C 0.2572(10) -0.7597(15) 0.8379(6) 0.083(7) Uani 1 1 d U . . H12F H 0.2258 -0.7449 0.8502 0.099 Uiso 1 1 calc R . . C126 C 0.2491(8) -0.7884(13) 0.8003(5) 0.064(6) Uani 1 1 d U . . H12G H 0.2129 -0.7944 0.7887 0.077 Uiso 1 1 calc R . . Sb1 Sb 0.21892(6) -0.71911(8) 0.60338(4) 0.0462(4) Uani 1 1 d D . . F11 F 0.1945(5) -0.6208(7) 0.5970(4) 0.102(5) Uiso 1 1 d D . . F12 F 0.2861(4) -0.6996(7) 0.5921(4) 0.084(4) Uiso 1 1 d D . . F13 F 0.1516(5) -0.7428(8) 0.6143(4) 0.101(5) Uiso 1 1 d D . . F14 F 0.2424(5) -0.8175(7) 0.6140(4) 0.092(4) Uiso 1 1 d D . . F15 F 0.2413(5) -0.6939(7) 0.6518(3) 0.079(4) Uiso 1 1 d D . . F16 F 0.2042(5) -0.7366(7) 0.5559(3) 0.089(4) Uiso 1 1 d D . . Sb2 Sb 0.23647(7) 0.71929(10) 0.37133(5) 0.0724(5) Uani 1 1 d . . . F21 F 0.2271(8) 0.8153(12) 0.3544(6) 0.170(8) Uiso 1 1 d . . . F22 F 0.2389(11) 0.6239(15) 0.3912(8) 0.225(11) Uiso 1 1 d . . . F23 F 0.2818(6) 0.7534(8) 0.4120(4) 0.097(5) Uiso 1 1 d . . . F24 F 0.2919(7) 0.7074(10) 0.3412(5) 0.135(6) Uiso 1 1 d . . . F25 F 0.1916(8) 0.6881(11) 0.3296(6) 0.161(7) Uiso 1 1 d . . . F26 F 0.1775(10) 0.7392(14) 0.3994(7) 0.201(10) Uiso 1 1 d . . . Sb3 Sb 0.47148(6) 0.66524(9) 0.67648(5) 0.0595(5) Uani 1 1 d . . . F31 F 0.4163(5) 0.7276(7) 0.6908(3) 0.075(4) Uiso 1 1 d . . . F32 F 0.4204(5) 0.5937(8) 0.6600(4) 0.090(4) Uiso 1 1 d . . . F33 F 0.5218(7) 0.7377(10) 0.6924(5) 0.128(6) Uiso 1 1 d . . . F34 F 0.5256(7) 0.6030(9) 0.6610(5) 0.120(6) Uiso 1 1 d . . . F35 F 0.4632(7) 0.7104(10) 0.6290(5) 0.137(6) Uiso 1 1 d . . . F36 F 0.4745(7) 0.6223(10) 0.7250(5) 0.129(6) Uiso 1 1 d . . . Sb4 Sb -0.03189(13) 0.39580(17) 0.29032(8) 0.0553(8) Uani 0.50 1 d PD A 1 F41 F 0.0088(10) 0.3271(13) 0.2655(7) 0.119(11) Uiso 0.50 1 d PD A 1 F42 F -0.0535(9) 0.3283(11) 0.3206(6) 0.084(8) Uiso 0.50 1 d PD A 1 F43 F -0.0127(9) 0.4653(11) 0.2582(6) 0.083(8) Uiso 0.50 1 d PD A 1 F44 F -0.0718(7) 0.4651(9) 0.3152(5) 0.051(6) Uiso 0.50 1 d PD A 1 F45 F 0.0258(10) 0.3962(18) 0.3236(8) 0.193(18) Uiso 0.50 1 d PD A 1 F46 F -0.0817(8) 0.3691(13) 0.2564(6) 0.096(9) Uiso 0.50 1 d PD A 1 Sb5 Sb 0.07293(19) 0.3885(3) 0.40570(13) 0.1151(16) Uani 0.50 1 d PD B 2 F51 F 0.1401(7) 0.3693(12) 0.4290(7) 0.088(3) Uiso 0.50 1 d PD B 2 F52 F 0.0454(8) 0.4663(9) 0.4218(6) 0.088(3) Uiso 0.50 1 d PD B 2 F53 F 0.0470(9) 0.3008(8) 0.4113(6) 0.088(3) Uiso 0.50 1 d PD B 2 F54 F 0.0133(7) 0.4203(11) 0.3693(6) 0.088(3) Uiso 0.50 1 d PD B 2 F55 F 0.1165(7) 0.4627(11) 0.3972(6) 0.088(3) Uiso 0.50 1 d PD B 2 F56 F 0.0625(9) 0.3720(12) 0.4539(5) 0.088(3) Uiso 0.50 1 d PD B 2 C1SA C 0.0308(6) -1.137(3) 0.5684(7) 0.093(17) Uiso 0.50 1 d PD . . H1SA H 0.0307 -1.1897 0.5584 0.111 Uiso 0.50 1 calc PRD . . Cl1 Cl 0.0471(7) -1.1513(10) 0.6130(5) 0.141(7) Uiso 0.50 1 d PD . . Cl2 Cl 0.0777(6) -1.0987(8) 0.5447(4) 0.099(5) Uiso 0.50 1 d PD . . Cl3 Cl -0.0318(6) -1.1126(8) 0.5566(4) 0.098(4) Uiso 0.50 1 d PD . . N1AS N 0.1388(13) -0.9380(17) 0.7901(10) 0.045(9) Uiso 0.50 1 d PD . . O1S O 0.1540(15) -0.916(2) 0.8188(10) 0.108(13) Uiso 0.50 1 d PD . . O2S O 0.1276(10) -0.9079(15) 0.7689(7) 0.046(7) Uiso 0.50 1 d PD . . C1AS C 0.1224(16) -1.010(2) 0.7995(11) 0.055(11) Uiso 0.50 1 d PD . . H1A1 H 0.0826 -1.0149 0.7945 0.082 Uiso 0.50 1 calc PR . . H1A2 H 0.1328 -1.0199 0.8267 0.082 Uiso 0.50 1 calc PR . . H1A3 H 0.1404 -1.0474 0.7841 0.082 Uiso 0.50 1 calc PR . . N2AS N 0.3054(15) -0.928(2) 0.9115(10) 0.062(10) Uiso 0.50 1 d PD . . O5S O 0.3743(14) -1.1242(18) 0.5167(10) 0.093(11) Uiso 0.50 1 d PD . . O6S O 0.3891(12) -1.0233(16) 0.5145(9) 0.075(9) Uiso 0.50 1 d PD . . C2AS C 0.2497(19) -0.930(3) 0.8997(16) 0.12(2) Uiso 0.50 1 d PD . . H2A1 H 0.2290 -0.9430 0.9213 0.176 Uiso 0.50 1 calc PR . . H2A2 H 0.2428 -0.9670 0.8793 0.176 Uiso 0.50 1 calc PR . . H2A3 H 0.2382 -0.8799 0.8900 0.176 Uiso 0.50 1 calc PR . . N3AS N 0.3683(12) -1.0703(18) 0.4964(9) 0.042(8) Uiso 0.50 1 d P . . O7S O 0.3368(14) -0.8971(19) 0.9258(9) 0.084(10) Uiso 0.50 1 d P . . O8S O 0.3170(16) -0.975(2) 0.8778(11) 0.119(13) Uiso 0.50 1 d P . . C3AS C 0.3564(17) -1.078(2) 0.4595(12) 0.061(12) Uiso 0.50 1 d P . . H3A1 H 0.3229 -1.0499 0.4518 0.092 Uiso 0.50 1 calc PR . . H3A2 H 0.3508 -1.1313 0.4534 0.092 Uiso 0.50 1 calc PR . . H3A3 H 0.3867 -1.0584 0.4459 0.092 Uiso 0.50 1 calc PR . . O1W O 0.538(2) -1.062(3) 0.5964(13) 0.149(17) Uiso 0.50 1 d P C 1 O1W' O 0.5942(19) -1.025(3) 0.6063(13) 0.149(17) Uiso 0.50 1 d P D 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0393(9) 0.0596(11) 0.0424(9) 0.0032(8) 0.0062(7) -0.0023(8) Ag2 0.0395(9) 0.0435(9) 0.0458(9) -0.0017(8) 0.0023(7) 0.0043(7) Ag3 0.0489(10) 0.0515(10) 0.0475(10) 0.0087(8) 0.0072(8) 0.0070(8) Ag4 0.0511(11) 0.0473(10) 0.0825(13) 0.0005(9) 0.0233(9) -0.0012(8) P1 0.060(4) 0.049(4) 0.038(3) 0.003(3) 0.004(3) 0.006(3) P2 0.032(3) 0.051(3) 0.039(3) 0.001(3) 0.000(2) 0.000(3) P3 0.040(3) 0.040(3) 0.041(3) 0.004(3) 0.000(2) 0.002(3) P4 0.042(3) 0.033(3) 0.040(3) 0.001(2) 0.001(2) 0.003(2) P5 0.033(3) 0.047(3) 0.051(3) -0.004(3) -0.001(3) 0.000(3) P6 0.041(3) 0.054(4) 0.038(3) 0.010(3) 0.005(2) -0.001(3) P7 0.043(3) 0.050(3) 0.043(3) 0.007(3) 0.011(3) 0.008(3) P8 0.043(3) 0.046(3) 0.045(3) 0.001(3) 0.008(3) 0.003(3) P9 0.040(3) 0.042(3) 0.054(3) -0.008(3) 0.012(3) 0.002(3) N1S 0.084(15) 0.052(13) 0.080(15) 0.001(11) -0.023(12) -0.002(12) C2S 0.067(17) 0.058(16) 0.063(16) -0.002(13) -0.021(13) 0.006(14) C3S 0.037(14) 0.052(16) 0.090(18) 0.002(14) -0.001(12) 0.018(12) C4S 0.09(2) 0.051(17) 0.16(3) 0.009(17) -0.01(2) 0.023(16) C5S 0.058(17) 0.076(19) 0.14(3) 0.056(18) 0.029(17) 0.024(15) C6S 0.053(14) 0.032(12) 0.055(14) 0.013(10) -0.015(11) 0.009(11) C7S 0.037(14) 0.053(15) 0.12(2) 0.029(14) 0.018(13) 0.028(12) C8S 0.065(18) 0.067(19) 0.12(2) 0.021(17) 0.029(16) 0.010(15) C9S 0.043(13) 0.066(16) 0.058(15) 0.003(12) 0.001(11) 0.018(12) C10S 0.054(14) 0.053(14) 0.059(15) 0.022(12) 0.007(12) 0.010(12) C11S 0.041(13) 0.064(16) 0.061(15) 0.000(13) -0.002(11) 0.011(12) C12S 0.056(15) 0.045(14) 0.060(15) 0.003(12) -0.001(12) 0.020(11) C13S 0.050(15) 0.058(15) 0.083(18) 0.022(13) 0.014(13) 0.007(12) C14S 0.051(14) 0.056(15) 0.078(17) 0.027(13) 0.022(12) 0.023(12) C15S 0.046(14) 0.058(16) 0.071(16) 0.008(13) -0.007(12) 0.015(12) N16S 0.045(12) 0.082(15) 0.093(16) 0.010(13) 0.010(11) 0.007(11) C1 0.039(12) 0.050(13) 0.041(12) 0.009(10) 0.010(10) 0.006(10) N2 0.044(10) 0.036(10) 0.040(10) 0.002(8) 0.014(8) 0.002(8) C3 0.028(11) 0.048(12) 0.033(11) 0.000(10) 0.005(9) 0.001(10) N4 0.033(9) 0.041(10) 0.041(10) -0.001(8) 0.011(8) 0.001(8) C5 0.048(13) 0.027(11) 0.065(15) -0.010(11) 0.011(12) -0.002(10) N6 0.039(10) 0.044(10) 0.047(10) 0.007(8) 0.008(8) 0.011(8) C7 0.045(12) 0.043(13) 0.044(13) 0.022(11) 0.010(10) 0.021(10) C8 0.057(15) 0.047(15) 0.073(16) 0.005(13) 0.026(12) -0.003(12) C9 0.066(16) 0.054(15) 0.071(17) -0.005(13) 0.021(14) -0.014(13) C10 0.029(12) 0.068(17) 0.084(19) 0.012(15) 0.008(12) 0.003(11) C11 0.070(17) 0.067(17) 0.070(17) 0.025(15) 0.012(14) 0.017(14) C12 0.055(14) 0.046(13) 0.037(12) 0.004(10) 0.002(10) 0.004(11) C13 0.033(11) 0.047(13) 0.038(12) 0.002(10) 0.016(10) 0.000(10) C14 0.051(15) 0.078(17) 0.047(14) 0.003(12) 0.016(11) 0.019(13) C15 0.040(13) 0.065(16) 0.066(16) 0.007(12) 0.014(12) 0.008(12) C16 0.052(15) 0.079(18) 0.073(18) 0.003(14) 0.027(14) 0.009(14) C17 0.09(2) 0.064(17) 0.056(16) 0.033(13) 0.045(15) 0.022(15) C18 0.046(14) 0.086(18) 0.039(13) 0.015(12) 0.024(11) 0.008(12) C19 0.023(10) 0.075(14) 0.045(12) -0.009(11) -0.004(9) 0.004(10) C20 0.047(14) 0.16(2) 0.080(16) 0.043(16) 0.022(13) 0.014(15) C21 0.070(17) 0.15(2) 0.079(18) 0.046(16) 0.004(14) 0.040(16) C22 0.070(16) 0.103(18) 0.066(16) 0.007(14) -0.005(13) 0.026(15) C23 0.049(13) 0.051(13) 0.068(15) -0.015(11) 0.011(12) 0.000(11) C24 0.052(13) 0.051(13) 0.073(15) -0.005(12) 0.026(12) 0.000(11) C25 0.048(12) 0.056(13) 0.041(12) -0.013(10) 0.006(10) -0.004(10) C26 0.058(14) 0.13(2) 0.061(15) -0.043(14) 0.008(12) 0.020(14) C27 0.097(19) 0.15(2) 0.081(17) -0.063(16) 0.006(16) 0.035(18) C28 0.083(17) 0.094(17) 0.061(15) -0.031(13) 0.000(14) -0.011(15) C29 0.076(16) 0.089(17) 0.061(15) -0.034(13) 0.014(13) -0.032(14) C30 0.059(14) 0.082(16) 0.062(14) -0.032(12) 0.017(12) -0.023(12) C31 0.040(12) 0.058(14) 0.027(11) -0.002(10) 0.002(9) -0.009(11) N32 0.029(9) 0.046(10) 0.040(9) 0.001(8) -0.002(7) -0.004(8) C33 0.032(12) 0.046(13) 0.038(11) 0.001(10) 0.002(9) -0.001(10) N34 0.050(11) 0.039(10) 0.039(10) -0.009(8) -0.004(8) -0.006(9) C35 0.044(13) 0.034(11) 0.040(12) -0.007(9) 0.013(10) 0.002(10) N36 0.041(10) 0.028(9) 0.042(10) 0.004(7) 0.009(8) 0.005(8) C37 0.036(12) 0.041(13) 0.062(15) -0.005(11) -0.008(11) -0.003(10) C38 0.022(12) 0.096(19) 0.080(18) -0.004(15) 0.000(12) 0.005(12) C39 0.057(18) 0.09(2) 0.10(2) 0.010(17) 0.021(16) -0.015(15) C40 0.048(16) 0.073(18) 0.12(2) 0.020(18) 0.018(17) 0.018(14) C41 0.019(13) 0.17(3) 0.10(2) 0.02(2) -0.022(14) 0.003(16) C42 0.024(12) 0.11(2) 0.071(17) 0.011(15) -0.002(11) -0.014(13) C43 0.036(11) 0.050(12) 0.045(11) 0.001(10) 0.010(9) 0.001(10) C44 0.038(13) 0.084(17) 0.097(17) 0.011(14) 0.011(12) 0.002(12) C45 0.065(16) 0.111(19) 0.13(2) 0.083(16) 0.011(15) -0.010(15) C46 0.060(15) 0.099(18) 0.15(2) 0.084(16) 0.019(16) 0.006(15) C47 0.057(14) 0.046(13) 0.114(18) 0.038(13) 0.007(13) 0.001(11) C48 0.032(11) 0.061(14) 0.063(13) 0.006(11) -0.005(10) 0.013(10) C49 0.052(13) 0.054(13) 0.048(12) 0.005(11) 0.006(10) 0.005(11) C50 0.033(12) 0.105(17) 0.069(15) 0.020(13) 0.004(11) 0.002(12) C51 0.051(14) 0.113(18) 0.072(16) 0.009(15) 0.014(13) 0.019(14) C52 0.046(14) 0.13(2) 0.087(18) -0.017(17) -0.014(14) 0.017(15) C53 0.055(16) 0.19(2) 0.072(17) 0.011(17) -0.022(14) -0.003(18) C54 0.058(15) 0.17(2) 0.071(16) 0.015(17) -0.013(13) -0.024(16) C55 0.044(13) 0.056(15) 0.056(14) -0.011(12) 0.011(11) 0.010(11) C56 0.074(18) 0.09(2) 0.072(18) -0.019(16) -0.012(14) 0.036(15) C57 0.15(3) 0.15(3) 0.06(2) -0.06(2) -0.02(2) 0.05(3) C58 0.054(17) 0.18(4) 0.045(17) -0.01(2) -0.007(13) 0.03(2) C59 0.13(3) 0.14(3) 0.06(2) 0.00(2) 0.038(18) 0.07(2) C60 0.067(17) 0.10(2) 0.055(16) 0.003(15) 0.028(13) 0.019(15) C61 0.031(11) 0.037(11) 0.026(10) -0.004(9) 0.007(8) 0.008(9) N62 0.047(10) 0.031(10) 0.048(11) -0.005(8) 0.003(8) -0.004(8) C63 0.035(11) 0.036(11) 0.025(10) 0.010(9) -0.003(8) 0.011(9) N64 0.042(10) 0.043(10) 0.032(9) -0.014(8) -0.010(7) 0.005(8) C65 0.033(11) 0.038(12) 0.034(11) 0.004(9) -0.003(9) 0.014(9) N66 0.034(9) 0.044(10) 0.033(9) 0.007(8) 0.009(7) 0.001(8) C67 0.034(12) 0.049(13) 0.036(11) -0.005(10) -0.013(9) 0.017(10) C68 0.068(16) 0.030(12) 0.045(13) 0.005(10) -0.005(11) -0.004(11) C69 0.051(14) 0.057(15) 0.057(15) -0.017(12) -0.011(12) 0.010(12) C70 0.071(17) 0.044(14) 0.072(17) 0.006(13) -0.036(14) 0.008(13) C71 0.071(17) 0.060(16) 0.064(16) 0.009(13) -0.026(13) -0.034(14) C72 0.063(15) 0.032(12) 0.042(13) 0.003(10) -0.008(11) 0.004(11) C73 0.048(12) 0.033(12) 0.045(12) -0.005(10) -0.005(10) -0.005(10) C74 0.066(15) 0.040(13) 0.041(12) -0.002(10) -0.006(11) -0.003(11) C75 0.052(14) 0.059(15) 0.055(14) -0.013(12) -0.013(11) 0.017(12) C76 0.073(17) 0.09(2) 0.041(14) -0.009(14) -0.004(12) -0.004(15) C77 0.099(19) 0.041(14) 0.032(12) 0.005(10) -0.006(12) 0.000(13) C78 0.073(16) 0.034(12) 0.049(14) 0.005(11) 0.002(12) 0.010(11) C85 0.043(12) 0.029(11) 0.048(13) 0.009(9) 0.007(10) -0.003(9) C86 0.045(14) 0.082(18) 0.071(16) 0.018(13) 0.024(12) 0.023(13) C87 0.040(14) 0.10(2) 0.089(19) 0.035(16) 0.016(13) 0.025(14) C88 0.031(14) 0.10(2) 0.079(18) 0.011(16) 0.016(12) -0.010(14) C89 0.071(17) 0.058(15) 0.061(15) 0.020(12) 0.002(13) -0.011(14) C90 0.039(13) 0.071(16) 0.041(13) 0.002(11) 0.005(10) -0.012(11) C91 0.064(15) 0.049(14) 0.049(13) -0.002(11) -0.007(11) -0.001(12) C92 0.063(16) 0.060(16) 0.053(14) 0.011(12) -0.024(12) 0.009(13) C93 0.058(18) 0.15(3) 0.045(15) -0.028(17) 0.000(13) -0.051(18) C94 0.10(2) 0.10(2) 0.07(2) 0.007(17) -0.055(18) 0.02(2) C95 0.062(19) 0.10(2) 0.09(2) 0.000(18) -0.027(16) 0.011(17) C96 0.068(17) 0.09(2) 0.041(13) 0.005(13) -0.027(12) 0.016(15) C97 0.045(12) 0.075(15) 0.044(12) 0.015(11) 0.006(10) 0.003(11) C98 0.062(15) 0.099(17) 0.062(15) 0.017(14) -0.015(12) 0.005(14) C99 0.082(18) 0.10(2) 0.09(2) 0.012(16) -0.034(16) -0.021(17) C100 0.082(18) 0.11(2) 0.069(17) 0.038(15) -0.040(15) -0.045(17) C101 0.098(19) 0.102(19) 0.071(16) 0.000(15) -0.016(15) -0.018(17) C102 0.096(17) 0.079(16) 0.049(14) -0.026(12) -0.002(13) -0.012(14) C103 0.046(13) 0.096(17) 0.057(14) 0.038(13) 0.010(11) 0.023(12) C104 0.053(15) 0.25(3) 0.11(2) 0.06(2) 0.044(15) 0.013(19) C105 0.068(18) 0.29(3) 0.10(2) 0.06(2) 0.038(17) -0.02(2) C106 0.029(13) 0.21(3) 0.11(2) 0.02(2) 0.023(15) 0.006(17) C107 0.071(17) 0.25(3) 0.13(2) 0.06(2) 0.059(17) 0.03(2) C108 0.069(17) 0.22(3) 0.096(19) 0.053(19) 0.035(15) 0.019(19) C115 0.034(11) 0.064(15) 0.034(12) -0.010(11) 0.003(9) 0.008(10) C116 0.041(13) 0.064(16) 0.064(16) -0.015(13) -0.003(11) -0.002(11) C117 0.030(12) 0.075(18) 0.076(18) -0.021(14) 0.009(12) 0.004(12) C118 0.063(16) 0.057(16) 0.074(18) -0.007(15) -0.002(14) 0.017(13) C119 0.13(2) 0.053(16) 0.052(16) 0.026(13) 0.020(15) 0.016(16) C120 0.073(17) 0.082(19) 0.046(14) 0.017(13) 0.010(12) -0.002(14) C121 0.045(12) 0.080(14) 0.033(11) 0.009(10) -0.002(10) -0.006(11) C122 0.048(13) 0.15(2) 0.060(15) -0.046(15) -0.001(12) -0.013(14) C123 0.058(16) 0.19(2) 0.080(18) -0.042(18) -0.021(14) -0.006(17) C124 0.069(17) 0.18(2) 0.073(17) -0.038(17) -0.004(15) -0.001(18) C125 0.058(14) 0.15(2) 0.039(13) -0.022(14) 0.004(11) 0.007(15) C126 0.043(12) 0.121(18) 0.027(11) 0.001(12) -0.005(9) 0.001(13) Sb1 0.0482(9) 0.0482(9) 0.0442(8) 0.0007(7) 0.0155(7) 0.0012(7) Sb2 0.0785(12) 0.0915(14) 0.0486(10) 0.0014(9) 0.0140(9) -0.0017(11) Sb3 0.0488(9) 0.0598(10) 0.0688(11) -0.0040(9) -0.0008(8) 0.0040(8) Sb4 0.065(2) 0.057(2) 0.0468(18) 0.0071(15) 0.0201(15) 0.0172(16) Sb5 0.126(4) 0.105(3) 0.107(3) 0.004(3) -0.034(3) -0.003(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 P1 2.484(6) . ? Ag1 P2 2.499(5) . ? Ag1 P3 2.522(5) . ? Ag2 N1S 2.345(19) . ? Ag2 P5 2.413(6) . ? Ag2 P4 2.430(5) . ? Ag3 N16S 2.317(19) 3_546 ? Ag3 P6 2.424(6) . ? Ag3 P7 2.446(6) . ? Ag4 P8 2.386(6) . ? Ag4 P9 2.403(6) . ? P1 C91 1.79(2) . ? P1 C1 1.790(19) . ? P1 C109 1.85(3) . ? P2 C121 1.77(2) . ? P2 C115 1.79(2) . ? P2 C31 1.850(19) . ? P3 C79 1.704(18) . ? P3 C85 1.756(18) . ? P3 C63 1.812(18) . ? P4 C73 1.789(19) . ? P4 C67 1.809(19) . ? P4 C61 1.841(18) . ? P5 C37 1.783(19) . ? P5 C33 1.832(19) . ? P5 C43 1.852(19) . ? P6 C103 1.81(2) . ? P6 C97 1.81(2) . ? P6 C65 1.824(18) . ? P7 C3 1.790(18) . ? P7 C7 1.795(19) . ? P7 C13 1.817(17) . ? P8 C55 1.77(2) . ? P8 C49 1.77(2) . ? P8 C35 1.820(19) . ? P9 C19 1.81(2) . ? P9 C25 1.806(19) . ? P9 C5 1.818(19) . ? N1S C2S 1.19(2) . ? C2S C3S 1.39(3) . ? C3S C8S 1.34(3) . ? C3S C4S 1.37(3) . ? C4S C5S 1.44(3) . ? C5S C6S 1.36(3) . ? C6S C7S 1.34(3) . ? C6S C9S 1.50(3) . ? C7S C8S 1.38(3) . ? C9S C14S 1.39(3) . ? C9S C10S 1.39(3) . ? C10S C11S 1.37(2) . ? C11S C12S 1.36(3) . ? C12S C13S 1.38(3) . ? C12S C15S 1.41(3) . ? C13S C14S 1.36(3) . ? C15S N16S 1.15(2) . ? N16S Ag3 2.317(19) 3_546 ? C1 N6 1.34(2) . ? C1 N2 1.41(2) . ? N2 C3 1.34(2) . ? C3 N4 1.36(2) . ? N4 C5 1.35(2) . ? C5 N6 1.37(2) . ? C7 C8 1.36(3) . ? C7 C12 1.39(2) . ? C8 C9 1.43(3) . ? C9 C10 1.39(3) . ? C10 C11 1.41(3) . ? C11 C12 1.40(3) . ? C13 C18 1.334(19) . ? C13 C14 1.343(19) . ? C14 C15 1.394(16) . ? C15 C16 1.319(16) . ? C16 C17 1.408(17) . ? C17 C18 1.379(16) . ? C19 C20 1.41(3) . ? C19 C24 1.42(3) . ? C20 C21 1.43(3) . ? C21 C22 1.34(3) . ? C22 C23 1.34(3) . ? C23 C24 1.34(3) . ? C25 C30 1.38(3) . ? C25 C26 1.39(3) . ? C26 C27 1.38(3) . ? C27 C28 1.35(3) . ? C28 C29 1.33(3) . ? C29 C30 1.39(3) . ? C31 N36 1.34(2) . ? C31 N32 1.38(2) . ? N32 C33 1.33(2) . ? C33 N34 1.37(2) . ? N34 C35 1.36(2) . ? C35 N36 1.34(2) . ? C37 C42 1.38(3) . ? C37 C38 1.44(3) . ? C38 C39 1.36(3) . ? C39 C40 1.42(3) . ? C40 C41 1.41(3) . ? C41 C42 1.40(3) . ? C43 C44 1.36(3) . ? C43 C48 1.39(2) . ? C44 C45 1.36(3) . ? C45 C46 1.38(3) . ? C46 C47 1.36(3) . ? C47 C48 1.36(3) . ? C49 C50 1.35(3) . ? C49 C54 1.42(3) . ? C50 C51 1.38(3) . ? C51 C52 1.31(3) . ? C52 C53 1.39(3) . ? C53 C54 1.40(3) . ? C55 C60 1.38(3) . ? C55 C56 1.39(3) . ? C56 C57 1.43(3) . ? C57 C58 1.38(4) . ? C58 C59 1.42(4) . ? C59 C60 1.40(3) . ? C61 N62 1.32(2) . ? C61 N66 1.36(2) . ? N62 C63 1.33(2) . ? C63 N64 1.36(2) . ? N64 C65 1.37(2) . ? C65 N66 1.34(2) . ? C67 C68 1.37(2) . ? C67 C72 1.40(3) . ? C68 C69 1.38(3) . ? C69 C70 1.42(3) . ? C70 C71 1.40(3) . ? C71 C72 1.41(3) . ? C73 C78 1.38(2) . ? C73 C74 1.48(2) . ? C74 C75 1.37(2) . ? C75 C76 1.39(3) . ? C76 C77 1.38(3) . ? C77 C78 1.38(2) . ? C79 C80 1.299(18) . ? C79 C84 1.311(18) . ? C80 C81 1.3971 . ? C81 C82 1.3208 . ? C82 C83 1.4174 . ? C83 C84 1.3508 . ? C85 C90 1.38(2) . ? C85 C86 1.42(2) . ? C86 C87 1.39(3) . ? C87 C88 1.38(3) . ? C88 C89 1.38(3) . ? C89 C90 1.40(3) . ? C91 C96 1.39(3) . ? C91 C92 1.42(3) . ? C92 C93 1.48(3) . ? C93 C94 1.32(3) . ? C94 C95 1.36(3) . ? C95 C96 1.42(3) . ? C97 C102 1.37(3) . ? C97 C98 1.37(3) . ? C98 C99 1.36(3) . ? C99 C100 1.30(4) . ? C100 C101 1.39(3) . ? C101 C102 1.39(3) . ? C103 C104 1.35(3) . ? C103 C108 1.39(3) . ? C104 C105 1.40(3) . ? C105 C106 1.36(4) . ? C106 C107 1.26(4) . ? C107 C108 1.42(3) . ? C109 C110 1.275(14) . ? C109 C114 1.281(15) . ? C110 C111 1.279(15) . ? C111 C112 1.29(2) . ? C112 C113 1.273(16) . ? C113 C114 1.262(13) . ? C115 C120 1.39(3) . ? C115 C116 1.40(3) . ? C116 C117 1.44(3) . ? C117 C118 1.38(3) . ? C118 C119 1.34(3) . ? C119 C120 1.43(3) . ? C121 C122 1.37(3) . ? C121 C126 1.40(3) . ? C122 C123 1.41(3) . ? C123 C124 1.41(3) . ? C124 C125 1.32(3) . ? C125 C126 1.41(3) . ? Sb1 F16 1.706(12) . ? Sb1 F12 1.760(11) . ? Sb1 F13 1.776(12) . ? Sb1 F15 1.800(11) . ? Sb1 F11 1.854(12) . ? Sb1 F14 1.869(12) . ? Sb2 F24 1.805(18) . ? Sb2 F21 1.82(2) . ? Sb2 F22 1.83(3) . ? Sb2 F25 1.84(2) . ? Sb2 F23 1.836(14) . ? Sb2 F26 1.85(2) . ? Sb3 F33 1.837(17) . ? Sb3 F32 1.842(14) . ? Sb3 F35 1.847(18) . ? Sb3 F34 1.845(16) . ? Sb3 F31 1.850(12) . ? Sb3 F36 1.865(17) . ? Sb4 F46 1.699(16) . ? Sb4 F42 1.717(15) . ? Sb4 F45 1.757(17) . ? Sb4 F43 1.765(15) . ? Sb4 F44 1.839(14) . ? Sb4 F41 1.842(17) . ? Sb5 F52 1.659(14) . ? Sb5 F53 1.701(15) . ? Sb5 F56 1.760(15) . ? Sb5 F55 1.738(15) . ? Sb5 F51 1.806(15) . ? Sb5 F54 1.942(14) . ? F52 F56 2.04(2) . ? C1SA Cl1 1.605(17) . ? C1SA Cl3 1.613(17) . ? C1SA Cl2 1.627(17) . ? N1AS O2S 0.94(3) . ? N1AS O1S 1.11(4) . ? N1AS C1AS 1.40(4) . ? N2AS O7S 1.04(4) . ? N2AS C2AS 1.39(4) . ? N2AS O8S 1.50(5) . ? O5S N3AS 1.20(4) . ? O6S N3AS 1.14(4) . ? N3AS C3AS 1.31(4) . ? 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 P1 Ag1 P2 123.17(18) . . ? P1 Ag1 P3 113.49(18) . . ? P2 Ag1 P3 121.35(18) . . ? N1S Ag2 P5 109.2(5) . . ? N1S Ag2 P4 107.1(5) . . ? P5 Ag2 P4 143.70(18) . . ? N16S Ag3 P6 119.3(5) 3_546 . ? N16S Ag3 P7 99.8(5) 3_546 . ? P6 Ag3 P7 140.75(18) . . ? P8 Ag4 P9 175.25(19) . . ? C91 P1 C1 106.6(10) . . ? C91 P1 C109 112.3(12) . . ? C1 P1 C109 99.1(10) . . ? C91 P1 Ag1 109.4(7) . . ? C1 P1 Ag1 110.9(7) . . ? C109 P1 Ag1 117.6(9) . . ? C121 P2 C115 104.3(10) . . ? C121 P2 C31 104.9(9) . . ? C115 P2 C31 104.9(9) . . ? C121 P2 Ag1 114.7(7) . . ? C115 P2 Ag1 115.2(6) . . ? C31 P2 Ag1 111.8(6) . . ? C79 P3 C85 106.5(10) . . ? C79 P3 C63 104.5(9) . . ? C85 P3 C63 105.8(9) . . ? C79 P3 Ag1 111.3(7) . . ? C85 P3 Ag1 119.0(7) . . ? C63 P3 Ag1 108.7(6) . . ? C73 P4 C67 106.8(9) . . ? C73 P4 C61 107.2(8) . . ? C67 P4 C61 105.6(9) . . ? C73 P4 Ag2 110.8(6) . . ? C67 P4 Ag2 115.2(7) . . ? C61 P4 Ag2 110.7(5) . . ? C37 P5 C33 107.0(9) . . ? C37 P5 C43 105.6(9) . . ? C33 P5 C43 106.2(9) . . ? C37 P5 Ag2 117.8(7) . . ? C33 P5 Ag2 104.2(6) . . ? C43 P5 Ag2 115.3(6) . . ? C103 P6 C97 104.6(10) . . ? C103 P6 C65 107.3(9) . . ? C97 P6 C65 103.5(9) . . ? C103 P6 Ag3 109.2(8) . . ? C97 P6 Ag3 118.8(8) . . ? C65 P6 Ag3 112.6(6) . . ? C3 P7 C7 103.7(9) . . ? C3 P7 C13 106.0(8) . . ? C7 P7 C13 105.7(9) . . ? C3 P7 Ag3 104.4(6) . . ? C7 P7 Ag3 116.9(7) . . ? C13 P7 Ag3 118.6(6) . . ? C55 P8 C49 106.7(10) . . ? C55 P8 C35 101.3(10) . . ? C49 P8 C35 105.5(10) . . ? C55 P8 Ag4 116.3(8) . . ? C49 P8 Ag4 114.3(7) . . ? C35 P8 Ag4 111.5(6) . . ? C19 P9 C25 106.6(9) . . ? C19 P9 C5 109.6(10) . . ? C25 P9 C5 104.2(9) . . ? C19 P9 Ag4 120.0(7) . . ? C25 P9 Ag4 108.8(7) . . ? C5 P9 Ag4 106.6(6) . . ? C2S N1S Ag2 143.8(19) . . ? N1S C2S C3S 176(3) . . ? C8S C3S C4S 118(2) . . ? C8S C3S C2S 123(2) . . ? C4S C3S C2S 118(2) . . ? C3S C4S C5S 121(2) . . ? C6S C5S C4S 118(2) . . ? C7S C6S C5S 119(2) . . ? C7S C6S C9S 124.1(19) . . ? C5S C6S C9S 116(2) . . ? C6S C7S C8S 123(2) . . ? C3S C8S C7S 120(2) . . ? C14S C9S C10S 121.0(19) . . ? C14S C9S C6S 119.1(19) . . ? C10S C9S C6S 120(2) . . ? C11S C10S C9S 119(2) . . ? C12S C11S C10S 121(2) . . ? C11S C12S C13S 119(2) . . ? C11S C12S C15S 117(2) . . ? C13S C12S C15S 123(2) . . ? C14S C13S C12S 122(2) . . ? C13S C14S C9S 118(2) . . ? N16S C15S C12S 176(3) . . ? C15S N16S Ag3 158.8(19) . 3_546 ? N6 C1 N2 122.1(16) . . ? N6 C1 P1 116.2(14) . . ? N2 C1 P1 121.1(14) . . ? C3 N2 C1 116.7(15) . . ? N2 C3 N4 123.9(16) . . ? N2 C3 P7 119.6(13) . . ? N4 C3 P7 116.4(13) . . ? C5 N4 C3 116.2(16) . . ? N4 C5 N6 124.3(17) . . ? N4 C5 P9 124.2(16) . . ? N6 C5 P9 111.3(15) . . ? C1 N6 C5 116.5(16) . . ? C8 C7 C12 119.0(19) . . ? C8 C7 P7 123.1(16) . . ? C12 C7 P7 117.7(16) . . ? C7 C8 C9 121(2) . . ? C10 C9 C8 121(2) . . ? C9 C10 C11 118(2) . . ? C12 C11 C10 120(2) . . ? C7 C12 C11 122(2) . . ? C18 C13 C14 117.1(16) . . ? C18 C13 P7 119.5(14) . . ? C14 C13 P7 123.1(13) . . ? C13 C14 C15 121.8(16) . . ? C16 C15 C14 121.3(17) . . ? C15 C16 C17 117.5(17) . . ? C18 C17 C16 119.0(16) . . ? C13 C18 C17 123.0(17) . . ? C20 C19 C24 115(2) . . ? C20 C19 P9 117.1(17) . . ? C24 C19 P9 127.4(15) . . ? C19 C20 C21 120(2) . . ? C22 C21 C20 117(2) . . ? C23 C22 C21 124(3) . . ? C24 C23 C22 119(2) . . ? C23 C24 C19 123(2) . . ? C30 C25 C26 117.8(19) . . ? C30 C25 P9 124.5(16) . . ? C26 C25 P9 117.6(16) . . ? C27 C26 C25 120(2) . . ? C28 C27 C26 120(2) . . ? C29 C28 C27 122(2) . . ? C28 C29 C30 119(2) . . ? C25 C30 C29 121(2) . . ? N36 C31 N32 126.3(17) . . ? N36 C31 P2 118.7(14) . . ? N32 C31 P2 114.9(14) . . ? C33 N32 C31 113.4(16) . . ? N32 C33 N34 126.0(17) . . ? N32 C33 P5 115.0(14) . . ? N34 C33 P5 118.7(13) . . ? C35 N34 C33 114.3(15) . . ? N36 C35 N34 125.4(17) . . ? N36 C35 P8 114.4(14) . . ? N34 C35 P8 120.2(15) . . ? C31 N36 C35 114.4(16) . . ? C42 C37 C38 118.9(19) . . ? C42 C37 P5 119.0(16) . . ? C38 C37 P5 121.7(16) . . ? C39 C38 C37 123(2) . . ? C38 C39 C40 116(2) . . ? C41 C40 C39 124(2) . . ? C42 C41 C40 117(3) . . ? C37 C42 C41 121(2) . . ? C44 C43 C48 119(2) . . ? C44 C43 P5 120.8(16) . . ? C48 C43 P5 119.7(15) . . ? C45 C44 C43 120(2) . . ? C44 C45 C46 122(2) . . ? C47 C46 C45 118(2) . . ? C46 C47 C48 121(2) . . ? C47 C48 C43 120(2) . . ? C50 C49 C54 117(2) . . ? C50 C49 P8 126.2(17) . . ? C54 C49 P8 116.6(17) . . ? C49 C50 C51 122(2) . . ? C52 C51 C50 120(2) . . ? C51 C52 C53 122(2) . . ? C52 C53 C54 117(3) . . ? C53 C54 C49 121(2) . . ? C60 C55 C56 118(2) . . ? C60 C55 P8 123.7(18) . . ? C56 C55 P8 118.8(19) . . ? C55 C56 C57 121(3) . . ? C58 C57 C56 118(3) . . ? C57 C58 C59 123(3) . . ? C60 C59 C58 115(3) . . ? C55 C60 C59 125(3) . . ? N62 C61 N66 126.8(17) . . ? N62 C61 P4 116.5(13) . . ? N66 C61 P4 116.1(13) . . ? C61 N62 C63 116.0(16) . . ? N62 C63 N64 122.9(16) . . ? N62 C63 P3 121.0(13) . . ? N64 C63 P3 115.7(14) . . ? C63 N64 C65 117.1(16) . . ? N66 C65 N64 122.9(16) . . ? N66 C65 P6 121.0(13) . . ? N64 C65 P6 115.8(14) . . ? C65 N66 C61 114.2(15) . . ? C68 C67 C72 120.0(18) . . ? C68 C67 P4 121.7(16) . . ? C72 C67 P4 117.9(14) . . ? C67 C68 C69 121(2) . . ? C68 C69 C70 119(2) . . ? C71 C70 C69 121(2) . . ? C70 C71 C72 118(2) . . ? C67 C72 C71 121(2) . . ? C78 C73 C74 116.6(17) . . ? C78 C73 P4 123.4(15) . . ? C74 C73 P4 119.9(14) . . ? C75 C74 C73 120.6(19) . . ? C74 C75 C76 119(2) . . ? C77 C76 C75 121(2) . . ? C76 C77 C78 121(2) . . ? C73 C78 C77 121.5(19) . . ? C80 C79 C84 114.8(14) . . ? C80 C79 P3 126.0(12) . . ? C84 C79 P3 119.1(12) . . ? C79 C80 C81 125.6(8) . . ? C82 C81 C80 118.4 . . ? C81 C82 C83 117.8 . . ? C84 C83 C82 117.8 . . ? C79 C84 C83 125.6(8) . . ? C90 C85 C86 116.7(18) . . ? C90 C85 P3 121.4(15) . . ? C86 C85 P3 121.8(15) . . ? C87 C86 C85 121(2) . . ? C86 C87 C88 119(2) . . ? C89 C88 C87 121(2) . . ? C88 C89 C90 119(2) . . ? C85 C90 C89 123(2) . . ? C96 C91 C92 118(2) . . ? C96 C91 P1 118.7(18) . . ? C92 C91 P1 123.4(17) . . ? C91 C92 C93 118(2) . . ? C94 C93 C92 124(3) . . ? C93 C94 C95 115(3) . . ? C94 C95 C96 127(3) . . ? C91 C96 C95 118(2) . . ? C102 C97 C98 117(2) . . ? C102 C97 P6 121.4(18) . . ? C98 C97 P6 121.2(19) . . ? C99 C98 C97 125(3) . . ? C100 C99 C98 118(3) . . ? C99 C100 C101 121(3) . . ? C102 C101 C100 121(3) . . ? C97 C102 C101 118(3) . . ? C104 C103 C108 116(2) . . ? C104 C103 P6 116.3(18) . . ? C108 C103 P6 123.9(18) . . ? C103 C104 C105 117(3) . . ? C106 C105 C104 121(3) . . ? C107 C106 C105 123(3) . . ? C106 C107 C108 116(3) . . ? C103 C108 C107 123(3) . . ? C110 C109 C114 122(3) . . ? C110 C109 P1 121(3) . . ? C114 C109 P1 116(3) . . ? C109 C110 C111 124(4) . . ? C110 C111 C112 117(5) . . ? C113 C112 C111 114(7) . . ? C114 C113 C112 134(7) . . ? C113 C114 C109 109(5) . . ? C120 C115 C116 118(2) . . ? C120 C115 P2 124.7(16) . . ? C116 C115 P2 117.1(16) . . ? C115 C116 C117 118(2) . . ? C118 C117 C116 121(2) . . ? C119 C118 C117 122(2) . . ? C118 C119 C120 118(2) . . ? C115 C120 C119 123(2) . . ? C122 C121 C126 117.7(19) . . ? C122 C121 P2 117.3(17) . . ? C126 C121 P2 125.0(15) . . ? C121 C122 C123 118(2) . . ? C122 C123 C124 126(2) . . ? C125 C124 C123 113(3) . . ? C124 C125 C126 124(2) . . ? C121 C126 C125 121.1(19) . . ? F16 Sb1 F12 86.5(6) . . ? F16 Sb1 F13 92.7(6) . . ? F12 Sb1 F13 177.6(6) . . ? F16 Sb1 F15 173.1(6) . . ? F12 Sb1 F15 87.1(5) . . ? F13 Sb1 F15 93.8(6) . . ? F16 Sb1 F11 90.8(6) . . ? F12 Sb1 F11 94.9(5) . . ? F13 Sb1 F11 87.4(6) . . ? F15 Sb1 F11 87.1(6) . . ? F16 Sb1 F14 93.5(6) . . ? F12 Sb1 F14 87.2(5) . . ? F13 Sb1 F14 90.6(6) . . ? F15 Sb1 F14 88.9(5) . . ? F11 Sb1 F14 175.3(6) . . ? F24 Sb2 F21 89.9(9) . . ? F24 Sb2 F22 96.6(10) . . ? F21 Sb2 F22 173.5(11) . . ? F24 Sb2 F25 85.6(8) . . ? F21 Sb2 F25 88.4(9) . . ? F22 Sb2 F25 91.4(10) . . ? F24 Sb2 F23 93.6(7) . . ? F21 Sb2 F23 89.7(8) . . ? F22 Sb2 F23 90.6(9) . . ? F25 Sb2 F23 177.9(8) . . ? F24 Sb2 F26 174.6(10) . . ? F21 Sb2 F26 85.0(10) . . ? F22 Sb2 F26 88.6(11) . . ? F25 Sb2 F26 92.5(10) . . ? F23 Sb2 F26 88.2(9) . . ? F33 Sb3 F32 179.0(7) . . ? F33 Sb3 F35 89.3(8) . . ? F32 Sb3 F35 89.8(7) . . ? F33 Sb3 F34 91.7(7) . . ? F32 Sb3 F34 88.8(7) . . ? F35 Sb3 F34 91.1(7) . . ? F33 Sb3 F31 89.1(7) . . ? F32 Sb3 F31 90.4(6) . . ? F35 Sb3 F31 87.7(7) . . ? F34 Sb3 F31 178.6(6) . . ? F33 Sb3 F36 92.0(7) . . ? F32 Sb3 F36 88.8(7) . . ? F35 Sb3 F36 175.6(8) . . ? F34 Sb3 F36 93.0(7) . . ? F31 Sb3 F36 88.2(6) . . ? F46 Sb4 F42 90.0(11) . . ? F46 Sb4 F45 163.2(13) . . ? F42 Sb4 F45 82.1(12) . . ? F46 Sb4 F43 87.7(10) . . ? F42 Sb4 F43 177.4(11) . . ? F45 Sb4 F43 100.4(12) . . ? F46 Sb4 F44 98.2(9) . . ? F42 Sb4 F44 88.2(9) . . ? F45 Sb4 F44 96.3(11) . . ? F43 Sb4 F44 91.0(9) . . ? F46 Sb4 F41 82.4(10) . . ? F42 Sb4 F41 92.2(10) . . ? F45 Sb4 F41 83.1(12) . . ? F43 Sb4 F41 88.6(10) . . ? F44 Sb4 F41 179.3(11) . . ? F52 Sb5 F53 123.8(10) . . ? F52 Sb5 F56 73.4(8) . . ? F53 Sb5 F56 69.5(9) . . ? F52 Sb5 F55 72.6(9) . . ? F53 Sb5 F55 162.9(11) . . ? F56 Sb5 F55 115.7(9) . . ? F52 Sb5 F51 112.6(9) . . ? F53 Sb5 F51 96.3(10) . . ? F56 Sb5 F51 74.5(9) . . ? F55 Sb5 F51 70.9(9) . . ? F52 Sb5 F54 71.2(9) . . ? F53 Sb5 F54 94.3(7) . . ? F56 Sb5 F54 121.4(10) . . ? F55 Sb5 F54 96.0(7) . . ? F51 Sb5 F54 163.4(10) . . ? F56 F52 Sb5 55.6(6) . . ? F52 F56 Sb5 51.0(6) . . ? Cl1 C1SA Cl3 116.4(15) . . ? Cl1 C1SA Cl2 116.1(15) . . ? Cl3 C1SA Cl2 117.0(15) . . ? O2S N1AS O1S 125(4) . . ? O2S N1AS C1AS 130(4) . . ? O1S N1AS C1AS 101(4) . . ? O7S N2AS C2AS 145(5) . . ? O7S N2AS O8S 120(4) . . ? C2AS N2AS O8S 90(4) . . ? O6S N3AS O5S 103(3) . . ? O6S N3AS C3AS 133(4) . . ? O5S N3AS C3AS 121(4) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.671 _refine_diff_density_min -2.486 _refine_diff_density_rms 0.227 data_jz12am _database_code_depnum_ccdc_archive 'CCDC 247596' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C124 H111 Ag4 F24 N12 O8 P9 Sb4' _chemical_formula_weight 3550.46 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 15.042(11) _cell_length_b 18.360(18) _cell_length_c 27.523(18) _cell_angle_alpha 91.76(7) _cell_angle_beta 94.76(6) _cell_angle_gamma 102.59(7) _cell_volume 7384(10) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 1016 _cell_measurement_theta_min 2.52 _cell_measurement_theta_max 22.90 _exptl_crystal_description chunk _exptl_crystal_colour colourless _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 1.597 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3492 _exptl_absorpt_coefficient_mu 1.420 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.774 _exptl_absorpt_correction_T_max 0.914 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 80128 _diffrn_reflns_av_R_equivalents 0.0639 _diffrn_reflns_av_sigmaI/netI 0.1105 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 0.74 _diffrn_reflns_theta_max 26.55 _reflns_number_total 29698 _reflns_number_gt 13869 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w==1/[\s^2^(Fo^2^)+(0.0984P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 29698 _refine_ls_number_parameters 1599 _refine_ls_number_restraints 48 _refine_ls_R_factor_all 0.1596 _refine_ls_R_factor_gt 0.0826 _refine_ls_wR_factor_ref 0.2559 _refine_ls_wR_factor_gt 0.2197 _refine_ls_goodness_of_fit_ref 1.244 _refine_ls_restrained_S_all 1.246 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.37475(8) 1.33941(6) 1.11059(4) 0.0747(3) Uani 1 1 d . . . Ag2 Ag 0.46917(7) 1.44971(5) 1.38000(3) 0.0528(3) Uani 1 1 d . . . Ag3 Ag 0.11455(6) 1.09924(5) 1.28781(3) 0.0529(3) Uani 1 1 d . . . Ag4 Ag 0.54116(6) 1.17492(4) 1.28631(3) 0.0387(2) Uani 1 1 d . . . P1 P 0.5197(3) 1.4302(2) 1.12735(11) 0.0657(10) Uani 1 1 d . . . P2 P 0.5182(2) 1.53194(16) 1.31575(11) 0.0517(8) Uani 1 1 d . . . P3 P 0.6603(2) 1.29456(15) 1.28189(10) 0.0415(7) Uani 1 1 d . . . P4 P 0.2844(2) 1.21422(19) 1.08712(11) 0.0563(8) Uani 1 1 d . . . P5 P 0.1229(2) 1.02046(16) 1.21804(10) 0.0418(7) Uani 1 1 d . . . P6 P 0.49655(19) 1.08767(15) 1.21320(9) 0.0398(7) Uani 1 1 d . . . P7 P 0.13765(19) 1.12430(14) 1.37439(9) 0.0366(6) Uani 1 1 d . . . P8 P 0.49765(19) 1.12659(14) 1.36666(9) 0.0363(6) Uani 1 1 d . . . P9 P 0.4024(2) 1.37121(14) 1.44230(9) 0.0407(7) Uani 1 1 d . . . C1 C 0.5581(9) 1.4279(7) 1.1926(4) 0.058(3) Uani 1 1 d . . . N2 N 0.5341(7) 1.4805(5) 1.2215(3) 0.059(3) Uani 1 1 d . . . C3 C 0.5518(8) 1.4720(6) 1.2692(4) 0.047(3) Uani 1 1 d . . . N4 N 0.5918(6) 1.4187(5) 1.2885(3) 0.045(2) Uani 1 1 d . . . C5 C 0.6128(7) 1.3713(6) 1.2559(4) 0.045(3) Uani 1 1 d . . . N6 N 0.5953(6) 1.3718(5) 1.2071(3) 0.047(2) Uani 1 1 d . . . C7 C 0.2902(8) 1.1459(6) 1.1340(4) 0.047(3) Uani 1 1 d . . . N8 N 0.2127(6) 1.1101(5) 1.1519(3) 0.048(2) Uani 1 1 d . . . C9 C 0.2257(8) 1.0627(6) 1.1883(4) 0.043(3) Uani 1 1 d . . . N10 N 0.3085(6) 1.0526(4) 1.2071(3) 0.038(2) Uani 1 1 d . . . C11 C 0.3819(7) 1.0921(5) 1.1859(3) 0.035(2) Uani 1 1 d . . . N12 N 0.3763(6) 1.1394(5) 1.1503(3) 0.044(2) Uani 1 1 d . . . C13 C 0.2583(7) 1.1706(5) 1.3913(3) 0.037(2) Uani 1 1 d . . . N14 N 0.3214(5) 1.1340(4) 1.3786(3) 0.0333(19) Uani 1 1 d . . . C15 C 0.4102(7) 1.1707(5) 1.3875(3) 0.034(2) Uani 1 1 d . . . N16 N 0.4362(5) 1.2422(4) 1.4065(3) 0.0348(19) Uani 1 1 d . . . C17 C 0.3677(8) 1.2733(5) 1.4180(3) 0.039(2) Uani 1 1 d . . . N18 N 0.2772(6) 1.2421(4) 1.4116(3) 0.037(2) Uani 1 1 d . . . C19 C 0.5255(12) 1.5253(8) 1.1180(6) 0.099(6) Uani 1 1 d D . . C20 C 0.5956(15) 1.5819(11) 1.1347(8) 0.150(9) Uani 1 1 d D . . H20A H 0.6493 1.5722 1.1515 0.179 Uiso 1 1 calc R . . C21 C 0.587(2) 1.6621(13) 1.1261(13) 0.229(18) Uani 1 1 d D . . H21A H 0.6337 1.7019 1.1409 0.274 Uiso 1 1 calc R . . C22 C 0.523(4) 1.6781(19) 1.1008(17) 0.29(3) Uani 1 1 d D . . H22A H 0.5278 1.7270 1.0894 0.344 Uiso 1 1 calc R . . C23 C 0.451(2) 1.6294(13) 1.0905(10) 0.213(17) Uani 1 1 d D . . H23A H 0.3966 1.6434 1.0784 0.256 Uiso 1 1 calc R . . C24 C 0.4515(19) 1.5480(11) 1.0972(9) 0.222(16) Uani 1 1 d D . . H24A H 0.3980 1.5113 1.0865 0.267 Uiso 1 1 calc R . . C25 C 0.6103(11) 1.4081(9) 1.0965(5) 0.087(5) Uani 1 1 d . . . C26 C 0.7023(14) 1.4383(12) 1.1130(6) 0.120(7) Uani 1 1 d . . . H26A H 0.7155 1.4687 1.1424 0.144 Uiso 1 1 calc R . . C27 C 0.7739(16) 1.4260(17) 1.0886(9) 0.158(12) Uani 1 1 d . . . H27A H 0.8359 1.4485 1.0990 0.189 Uiso 1 1 calc R . . C28 C 0.748(2) 1.3774(19) 1.0470(10) 0.175(13) Uani 1 1 d . . . H28A H 0.7960 1.3682 1.0290 0.211 Uiso 1 1 calc R . . C29 C 0.6588(18) 1.3410(16) 1.0291(7) 0.152(10) Uani 1 1 d . . . H29A H 0.6465 1.3067 1.0016 0.183 Uiso 1 1 calc R . . C30 C 0.5881(14) 1.3593(12) 1.0553(5) 0.115(7) Uani 1 1 d . . . H30A H 0.5258 1.3382 1.0446 0.138 Uiso 1 1 calc R . . C31 C 0.4325(10) 1.5757(6) 1.2851(5) 0.059(3) Uani 1 1 d . . . C32 C 0.4486(11) 1.6126(7) 1.2418(5) 0.069(4) Uani 1 1 d . . . H32A H 0.5059 1.6154 1.2289 0.082 Uiso 1 1 calc R . . C33 C 0.3858(15) 1.6443(9) 1.2176(7) 0.104(6) Uani 1 1 d . . . H33A H 0.3980 1.6699 1.1885 0.125 Uiso 1 1 calc R . . C34 C 0.3013(18) 1.6373(10) 1.2377(7) 0.131(9) Uani 1 1 d . . . H34A H 0.2566 1.6595 1.2212 0.157 Uiso 1 1 calc R . . C35 C 0.2780(13) 1.5994(11) 1.2808(6) 0.109(6) Uani 1 1 d . . . H35A H 0.2205 1.5955 1.2936 0.131 Uiso 1 1 calc R . . C36 C 0.3492(10) 1.5676(7) 1.3032(5) 0.066(4) Uani 1 1 d . . . H36A H 0.3381 1.5400 1.3315 0.080 Uiso 1 1 calc R . . C37 C 0.6251(9) 1.6038(6) 1.3306(4) 0.053(3) Uani 1 1 d . . . C38 C 0.6267(11) 1.6775(7) 1.3286(5) 0.081(4) Uani 1 1 d . . . H38A H 0.5728 1.6928 1.3168 0.097 Uiso 1 1 calc R . . C39 C 0.7045(16) 1.7311(10) 1.3431(7) 0.117(7) Uani 1 1 d . . . H39A H 0.7036 1.7826 1.3427 0.140 Uiso 1 1 calc R . . C40 C 0.7844(16) 1.7086(12) 1.3584(7) 0.121(7) Uani 1 1 d . . . H40A H 0.8396 1.7447 1.3670 0.145 Uiso 1 1 calc R . . C41 C 0.7826(14) 1.6353(10) 1.3609(6) 0.114(7) Uani 1 1 d . . . H41D H 0.8368 1.6206 1.3728 0.137 Uiso 1 1 calc R . . C42 C 0.7028(10) 1.5790(9) 1.3464(5) 0.079(4) Uani 1 1 d . . . H42A H 0.7028 1.5273 1.3476 0.095 Uiso 1 1 calc R . . C43 C 0.7487(8) 1.2817(6) 1.2445(4) 0.051(3) Uani 1 1 d . . . C44 C 0.7950(10) 1.3360(8) 1.2143(5) 0.075(4) Uani 1 1 d . . . H44A H 0.7789 1.3832 1.2123 0.091 Uiso 1 1 calc R . . C45 C 0.8645(12) 1.3204(12) 1.1874(6) 0.111(6) Uani 1 1 d . . . H45A H 0.8947 1.3560 1.1665 0.134 Uiso 1 1 calc R . . C46 C 0.8881(15) 1.2518(12) 1.1920(8) 0.134(8) Uani 1 1 d . . . H46A H 0.9382 1.2420 1.1761 0.161 Uiso 1 1 calc R . . C47 C 0.8381(12) 1.1951(10) 1.2206(6) 0.100(5) Uani 1 1 d . . . H47A H 0.8510 1.1467 1.2207 0.120 Uiso 1 1 calc R . . C48 C 0.7729(10) 1.2112(8) 1.2472(5) 0.074(4) Uani 1 1 d . . . H48A H 0.7429 1.1751 1.2679 0.089 Uiso 1 1 calc R . . C49 C 0.7189(8) 1.3389(5) 1.3380(4) 0.045(3) Uani 1 1 d . . . C50 C 0.6767(9) 1.3308(6) 1.3801(4) 0.056(3) Uani 1 1 d . . . H50A H 0.6154 1.3027 1.3789 0.067 Uiso 1 1 calc R . . C51 C 0.7198(13) 1.3622(8) 1.4245(5) 0.083(5) Uani 1 1 d . . . H51A H 0.6903 1.3535 1.4536 0.099 Uiso 1 1 calc R . . C52 C 0.8076(15) 1.4068(9) 1.4255(7) 0.102(7) Uani 1 1 d . . . H52A H 0.8372 1.4309 1.4554 0.122 Uiso 1 1 calc R . . C53 C 0.8511(12) 1.4161(7) 1.3845(7) 0.092(6) Uani 1 1 d . . . H53A H 0.9122 1.4446 1.3860 0.110 Uiso 1 1 calc R . . C54 C 0.8067(9) 1.3837(7) 1.3396(5) 0.062(3) Uani 1 1 d . . . H54A H 0.8363 1.3925 1.3104 0.075 Uiso 1 1 calc R . . C55 C 0.1666(9) 1.2044(9) 1.0707(5) 0.075(4) Uani 1 1 d D . . C56 C 0.1224(11) 1.2596(11) 1.0792(7) 0.116(6) Uani 1 1 d D . . H56 H 0.1548 1.3067 1.0933 0.140 Uiso 1 1 calc R . . C57 C 0.0185(17) 1.2443(18) 1.0656(11) 0.218(19) Uani 1 1 d D . . H57 H -0.0143 1.2788 1.0775 0.262 Uiso 1 1 calc R . . C58 C -0.025(3) 1.189(3) 1.0399(16) 0.37(4) Uani 1 1 d D . . H58 H -0.0805 1.1901 1.0213 0.444 Uiso 1 1 calc R . . C59 C 0.0081(13) 1.1319(17) 1.0393(7) 0.202(18) Uani 1 1 d D . . H59 H -0.0313 1.0844 1.0312 0.242 Uiso 1 1 calc R . . C60 C 0.1104(10) 1.1375(11) 1.0514(5) 0.106(6) Uani 1 1 d D . . H60 H 0.1357 1.0952 1.0458 0.127 Uiso 1 1 calc R . . C61 C 0.3349(8) 1.1785(6) 1.0365(4) 0.049(3) Uani 1 1 d . . . C62 C 0.2925(10) 1.1735(8) 0.9900(5) 0.080(4) Uani 1 1 d . . . H62A H 0.2330 1.1833 0.9848 0.096 Uiso 1 1 calc R . . C63 C 0.3364(13) 1.1540(9) 0.9498(5) 0.091(5) Uani 1 1 d . . . H63A H 0.3070 1.1505 0.9176 0.109 Uiso 1 1 calc R . . C64 C 0.4225(13) 1.1402(9) 0.9579(5) 0.089(5) Uani 1 1 d . . . H64A H 0.4507 1.1226 0.9316 0.107 Uiso 1 1 calc R . . C65 C 0.4673(12) 1.1515(11) 1.0035(5) 0.112(7) Uani 1 1 d . . . H65A H 0.5294 1.1480 1.0086 0.135 Uiso 1 1 calc R . . C66 C 0.4206(12) 1.1684(12) 1.0424(5) 0.119(7) Uani 1 1 d . . . H66A H 0.4508 1.1730 1.0744 0.143 Uiso 1 1 calc R . . C67 C 0.0293(8) 1.0059(6) 1.1696(4) 0.051(3) Uani 1 1 d . . . C68 C -0.0440(9) 1.0386(9) 1.1750(5) 0.082(5) Uani 1 1 d . . . H68A H -0.0439 1.0700 1.2031 0.098 Uiso 1 1 calc R . . C69 C -0.1179(12) 1.0261(12) 1.1396(6) 0.113(6) Uani 1 1 d . . . H69A H -0.1689 1.0472 1.1446 0.136 Uiso 1 1 calc R . . C70 C -0.1184(12) 0.9858(10) 1.0998(6) 0.094(5) Uani 1 1 d . . . H70A H -0.1671 0.9814 1.0748 0.113 Uiso 1 1 calc R . . C71 C -0.0499(14) 0.9501(11) 1.0937(6) 0.119(7) Uani 1 1 d . . . H71A H -0.0532 0.9174 1.0659 0.142 Uiso 1 1 calc R . . C72 C 0.0264(12) 0.9615(10) 1.1288(5) 0.108(6) Uani 1 1 d . . . H72A H 0.0756 0.9382 1.1239 0.130 Uiso 1 1 calc R . . C73 C 0.1348(8) 0.9281(6) 1.2359(4) 0.047(3) Uani 1 1 d . . . C74 C 0.0941(8) 0.8989(7) 1.2759(4) 0.055(3) Uani 1 1 d . . . H74A H 0.0652 0.9289 1.2952 0.066 Uiso 1 1 calc R . . C75 C 0.0943(9) 0.8257(6) 1.2890(5) 0.060(3) Uani 1 1 d . . . H75A H 0.0656 0.8066 1.3169 0.072 Uiso 1 1 calc R . . C76 C 0.1357(10) 0.7821(7) 1.2616(5) 0.070(4) Uani 1 1 d . . . H76A H 0.1364 0.7328 1.2709 0.084 Uiso 1 1 calc R . . C77 C 0.1772(10) 0.8087(7) 1.2203(5) 0.071(4) Uani 1 1 d . . . H77A H 0.2054 0.7779 1.2012 0.085 Uiso 1 1 calc R . . C78 C 0.1766(8) 0.8824(7) 1.2075(4) 0.057(3) Uani 1 1 d . . . H78A H 0.2046 0.9013 1.1794 0.068 Uiso 1 1 calc R . . C79 C 0.4899(7) 0.9884(6) 1.2230(4) 0.045(3) Uani 1 1 d . . . C80 C 0.5472(8) 0.9691(7) 1.2603(5) 0.059(3) Uani 1 1 d . . . H80A H 0.5867 1.0072 1.2809 0.071 Uiso 1 1 calc R . . C81 C 0.5474(9) 0.8950(8) 1.2680(6) 0.085(5) Uani 1 1 d . . . H81A H 0.5859 0.8825 1.2941 0.102 Uiso 1 1 calc R . . C82 C 0.4921(11) 0.8398(8) 1.2381(7) 0.113(7) Uani 1 1 d . . . H82A H 0.4929 0.7890 1.2432 0.136 Uiso 1 1 calc R . . C83 C 0.4351(9) 0.8572(7) 1.2006(6) 0.091(5) Uani 1 1 d . . . H83A H 0.3979 0.8184 1.1795 0.109 Uiso 1 1 calc R . . C84 C 0.4318(9) 0.9323(6) 1.1934(5) 0.066(4) Uani 1 1 d . . . H84A H 0.3903 0.9443 1.1686 0.079 Uiso 1 1 calc R . . C85 C 0.5678(8) 1.1092(6) 1.1631(4) 0.048(3) Uani 1 1 d . . . C86 C 0.5952(9) 1.0549(8) 1.1367(4) 0.064(4) Uani 1 1 d . . . H86A H 0.5757 1.0034 1.1426 0.076 Uiso 1 1 calc R . . C87 C 0.6548(11) 1.0796(11) 1.0997(5) 0.092(6) Uani 1 1 d . . . H87A H 0.6741 1.0426 1.0808 0.110 Uiso 1 1 calc R . . C88 C 0.6866(10) 1.1545(10) 1.0895(5) 0.078(5) Uani 1 1 d . . . H88A H 0.7266 1.1684 1.0648 0.094 Uiso 1 1 calc R . . C89 C 0.6573(9) 1.2065(9) 1.1168(5) 0.076(4) Uani 1 1 d . . . H89A H 0.6772 1.2581 1.1112 0.092 Uiso 1 1 calc R . . C90 C 0.5985(8) 1.1845(7) 1.1530(4) 0.056(3) Uani 1 1 d . . . H90A H 0.5786 1.2217 1.1713 0.067 Uiso 1 1 calc R . . C91 C 0.0727(7) 1.1830(6) 1.4027(4) 0.045(3) Uani 1 1 d . . . C92 C 0.0855(8) 1.2025(6) 1.4524(4) 0.053(3) Uani 1 1 d . . . H92A H 0.1290 1.1840 1.4727 0.063 Uiso 1 1 calc R . . C93 C 0.0349(10) 1.2490(6) 1.4726(6) 0.068(4) Uani 1 1 d . . . H93A H 0.0429 1.2608 1.5067 0.082 Uiso 1 1 calc R . . C94 C -0.0260(11) 1.2779(7) 1.4437(7) 0.084(5) Uani 1 1 d . . . H94A H -0.0581 1.3111 1.4578 0.101 Uiso 1 1 calc R . . C95 C -0.0413(8) 1.2592(7) 1.3945(6) 0.073(4) Uani 1 1 d . . . H95A H -0.0858 1.2777 1.3750 0.088 Uiso 1 1 calc R . . C96 C 0.0104(8) 1.2117(6) 1.3728(5) 0.055(3) Uani 1 1 d . . . H96A H 0.0023 1.2000 1.3386 0.066 Uiso 1 1 calc R . . C97 C 0.1190(7) 1.0356(5) 1.4051(4) 0.039(2) Uani 1 1 d . . . C98 C 0.1741(8) 0.9850(5) 1.3962(4) 0.052(3) Uani 1 1 d . . . H98A H 0.2256 0.9993 1.3780 0.062 Uiso 1 1 calc R . . C99 C 0.1530(8) 0.9128(6) 1.4144(4) 0.052(3) Uani 1 1 d . . . H99A H 0.1904 0.8787 1.4082 0.063 Uiso 1 1 calc R . . C100 C 0.0778(8) 0.8910(6) 1.4412(4) 0.052(3) Uani 1 1 d . . . H10A H 0.0636 0.8421 1.4530 0.062 Uiso 1 1 calc R . . C101 C 0.0240(8) 0.9416(6) 1.4503(4) 0.055(3) Uani 1 1 d . . . H10B H -0.0268 0.9271 1.4690 0.066 Uiso 1 1 calc R . . C102 C 0.0432(7) 1.0137(6) 1.4326(4) 0.048(3) Uani 1 1 d . . . H10C H 0.0055 1.0475 1.4390 0.057 Uiso 1 1 calc R . . C103 C 0.4487(7) 1.0269(5) 1.3693(3) 0.037(2) Uani 1 1 d . . . C104 C 0.3844(7) 0.9922(6) 1.3307(4) 0.043(3) Uani 1 1 d . . . H10D H 0.3668 1.0211 1.3050 0.051 Uiso 1 1 calc R . . C105 C 0.3466(7) 0.9157(6) 1.3299(4) 0.050(3) Uani 1 1 d . . . H10E H 0.3034 0.8924 1.3039 0.060 Uiso 1 1 calc R . . C106 C 0.3722(8) 0.8741(6) 1.3670(5) 0.062(3) Uani 1 1 d . . . H10F H 0.3461 0.8221 1.3664 0.074 Uiso 1 1 calc R . . C107 C 0.4363(8) 0.9071(6) 1.4057(5) 0.058(3) Uani 1 1 d . . . H10G H 0.4543 0.8781 1.4311 0.070 Uiso 1 1 calc R . . C108 C 0.4729(8) 0.9838(6) 1.4057(4) 0.050(3) Uani 1 1 d . . . H10H H 0.5160 1.0069 1.4318 0.059 Uiso 1 1 calc R . . C109 C 0.5927(7) 1.1484(5) 1.4134(3) 0.037(2) Uani 1 1 d . . . C110 C 0.6790(8) 1.1401(6) 1.3990(4) 0.047(3) Uani 1 1 d . . . H11A H 0.6834 1.1222 1.3667 0.056 Uiso 1 1 calc R . . C111 C 0.7565(8) 1.1581(6) 1.4319(4) 0.055(3) Uani 1 1 d . . . H11B H 0.8136 1.1509 1.4226 0.066 Uiso 1 1 calc R . . C112 C 0.7503(8) 1.1862(6) 1.4775(4) 0.052(3) Uani 1 1 d . . . H11C H 0.8041 1.2003 1.4993 0.062 Uiso 1 1 calc R . . C113 C 0.6675(7) 1.1947(6) 1.4929(4) 0.048(3) Uani 1 1 d . . . H11D H 0.6645 1.2141 1.5250 0.057 Uiso 1 1 calc R . . C114 C 0.5887(7) 1.1745(6) 1.4606(3) 0.041(3) Uani 1 1 d . . . H11E H 0.5315 1.1787 1.4713 0.050 Uiso 1 1 calc R . . C115 C 0.2962(8) 1.3943(5) 1.4588(4) 0.047(3) Uani 1 1 d . . . C116 C 0.2770(9) 1.4042(6) 1.5053(4) 0.054(3) Uani 1 1 d . . . H11F H 0.3184 1.3972 1.5319 0.065 Uiso 1 1 calc R . . C117 C 0.1959(11) 1.4248(6) 1.5136(5) 0.070(4) Uani 1 1 d . . . H11J H 0.1825 1.4310 1.5464 0.084 Uiso 1 1 calc R . . C118 C 0.1358(10) 1.4362(6) 1.4779(5) 0.064(4) Uani 1 1 d . . . H11K H 0.0807 1.4500 1.4849 0.077 Uiso 1 1 calc R . . C119 C 0.1562(9) 1.4274(6) 1.4313(5) 0.061(3) Uani 1 1 d . . . H11L H 0.1150 1.4364 1.4052 0.073 Uiso 1 1 calc R . . C120 C 0.2347(9) 1.4059(6) 1.4205(5) 0.054(3) Uani 1 1 d . . . H12A H 0.2470 1.3991 1.3876 0.065 Uiso 1 1 calc R . . C121 C 0.4740(7) 1.3627(5) 1.4974(3) 0.039(2) Uani 1 1 d . . . C122 C 0.5574(8) 1.4122(6) 1.5076(4) 0.052(3) Uani 1 1 d . . . H12B H 0.5754 1.4524 1.4870 0.062 Uiso 1 1 calc R . . C123 C 0.6149(9) 1.4026(7) 1.5480(4) 0.059(3) Uani 1 1 d . . . H12C H 0.6721 1.4367 1.5554 0.071 Uiso 1 1 calc R . . C124 C 0.5882(10) 1.3431(7) 1.5775(4) 0.065(4) Uani 1 1 d . . . H12D H 0.6284 1.3358 1.6044 0.077 Uiso 1 1 calc R . . C125 C 0.5054(10) 1.2954(8) 1.5681(4) 0.066(4) Uani 1 1 d . . . H12E H 0.4873 1.2565 1.5897 0.079 Uiso 1 1 calc R . . C126 C 0.4473(8) 1.3021(6) 1.5281(4) 0.053(3) Uani 1 1 d . . . H12F H 0.3906 1.2672 1.5211 0.063 Uiso 1 1 calc R . . Sb1 Sb 0.68321(7) 0.70635(4) 0.73818(3) 0.0608(3) Uani 1 1 d . . . F11 F 0.6677(11) 0.6062(6) 0.7370(5) 0.195(6) Uani 1 1 d . . . F12 F 0.7669(8) 0.7236(7) 0.7907(4) 0.150(4) Uani 1 1 d . . . F13 F 0.7661(8) 0.7154(8) 0.6924(4) 0.153(5) Uani 1 1 d . . . F14 F 0.6940(7) 0.8087(5) 0.7339(4) 0.123(3) Uani 1 1 d . . . F15 F 0.5898(7) 0.6932(6) 0.6878(3) 0.129(4) Uani 1 1 d . . . F16 F 0.5971(8) 0.7024(7) 0.7817(4) 0.160(5) Uani 1 1 d . . . Sb2 Sb 0.89715(6) 0.35629(4) 0.60044(3) 0.0537(2) Uani 1 1 d . . . F21 F 0.9866(6) 0.4384(5) 0.5883(4) 0.126(4) Uani 1 1 d . . . F22 F 0.9394(8) 0.3557(6) 0.6640(4) 0.153(5) Uani 1 1 d . . . F23 F 0.8059(6) 0.2739(5) 0.6117(4) 0.131(4) Uani 1 1 d . . . F24 F 0.8508(10) 0.3589(7) 0.5368(4) 0.180(6) Uani 1 1 d . . . F25 F 0.9735(9) 0.2949(6) 0.5860(5) 0.168(5) Uani 1 1 d . . . F26 F 0.8184(7) 0.4169(5) 0.6160(4) 0.120(3) Uani 1 1 d . . . Sb3 Sb -0.17172(6) 0.99181(5) 1.31982(3) 0.0690(3) Uani 1 1 d . . . F31 F -0.2100(6) 0.9501(6) 1.2576(3) 0.126(4) Uani 1 1 d . . . F32 F -0.0977(8) 0.9241(6) 1.3299(4) 0.152(5) Uani 1 1 d . . . F33 F -0.0753(7) 1.0558(7) 1.2942(4) 0.147(4) Uani 1 1 d . . . F34 F -0.1323(5) 1.0395(4) 1.3816(3) 0.089(2) Uani 1 1 d . . . F35 F -0.2686(6) 0.9290(5) 1.3460(3) 0.103(3) Uani 1 1 d . . . F36 F -0.2434(5) 1.0610(5) 1.3067(3) 0.090(2) Uani 1 1 d . . . Sb4 Sb 1.25694(15) 1.88594(15) 1.05706(7) 0.0868(7) Uani 0.50 1 d P A 1 F41 F 1.1336(14) 1.8521(11) 1.0714(7) 0.118(6) Uiso 0.50 1 d P A 1 F42 F 1.3764(15) 1.9341(12) 1.0435(8) 0.131(7) Uiso 0.50 1 d P A 1 F43 F 1.2289(11) 1.9588(9) 1.0097(6) 0.086(5) Uiso 0.50 1 d P A 1 F44 F 1.2852(15) 1.8289(11) 1.1109(7) 0.104(6) Uiso 0.50 1 d P A 1 F45 F 1.2412(16) 1.8115(14) 1.0146(9) 0.116(8) Uiso 0.50 1 d P A 1 F46 F 1.2698(10) 1.9808(8) 1.0935(5) 0.071(4) Uiso 0.50 1 d P A 1 Sb4' Sb 1.21939(18) 1.74326(14) 1.07562(8) 0.0915(7) Uani 0.50 1 d P B 2 F41' F 1.3507(16) 1.7605(13) 1.0660(8) 0.148(8) Uiso 0.50 1 d P B 2 F42' F 1.2019(17) 1.6423(14) 1.0598(9) 0.157(9) Uiso 0.50 1 d P B 2 F43' F 1.2428(17) 1.7107(14) 1.1397(9) 0.156(9) Uiso 0.50 1 d P B 2 F44' F 1.097(2) 1.7219(16) 1.0855(10) 0.184(11) Uiso 0.50 1 d P B 2 F45' F 1.2147(16) 1.7787(14) 1.0168(8) 0.113(8) Uiso 0.50 1 d P B 2 F46' F 1.231(2) 1.8370(17) 1.0998(12) 0.183(13) Uiso 0.50 1 d P B 2 N1S N 0.8239(17) 1.5746(14) 1.2328(11) 0.271(14) Uiso 1 1 d D . . O11S O 0.7758(18) 1.6226(14) 1.2283(11) 0.326(14) Uiso 1 1 d D . . O12S O 0.7717(10) 1.5203(8) 1.2379(5) 0.141(5) Uiso 1 1 d D . . C11S C 0.9127(15) 1.6146(13) 1.2573(9) 0.185(10) Uiso 1 1 d D . . H11G H 0.8832 1.6539 1.2685 0.277 Uiso 1 1 d R . . H11H H 0.9596 1.6358 1.2358 0.277 Uiso 1 1 d R . . H11I H 0.9413 1.5942 1.2855 0.277 Uiso 1 1 d R . . N2S N 1.3073(9) 1.0911(7) 1.5104(4) 0.087(4) Uiso 1 1 d D . . O21S O 1.3812(10) 1.0963(8) 1.4980(5) 0.146(5) Uiso 1 1 d D . . O22S O 1.2704(9) 1.1402(8) 1.5079(5) 0.137(5) Uiso 1 1 d D . . C21S C 1.2641(10) 1.0198(7) 1.5301(5) 0.081(4) Uiso 1 1 d D . . H21C H 1.2826 0.9786 1.5131 0.122 Uiso 1 1 d R . . H21D H 1.1975 1.0133 1.5249 0.122 Uiso 1 1 d R . . H21E H 1.2824 1.0199 1.5651 0.122 Uiso 1 1 d R . . N3S N -0.120(3) 0.791(3) 1.1641(12) 0.24(2) Uiso 0.50 1 d PD . . O31S O -0.186(2) 0.776(2) 1.1339(11) 0.189(13) Uiso 0.50 1 d PD . . O32S O -0.067(2) 0.758(2) 1.1542(14) 0.244(19) Uiso 0.50 1 d PD . . C31S C -0.150(2) 0.8177(18) 1.2086(10) 0.104(11) Uiso 0.50 1 d PD . . H31C H -0.1212 0.7859 1.2299 0.156 Uiso 0.50 1 d PR . . H31D H -0.2155 0.8084 1.2127 0.156 Uiso 0.50 1 d PR . . H31E H -0.1217 0.8703 1.2173 0.156 Uiso 0.50 1 d PR . . N4S N 0.061(2) 1.4497(18) 1.2703(11) 0.137(12) Uiso 0.50 1 d PD . . O41S O 0.080(3) 1.3893(19) 1.2737(13) 0.213(16) Uiso 0.50 1 d PD . . O42S O 0.071(3) 1.477(2) 1.2334(13) 0.244(19) Uiso 0.50 1 d PD . . C41S C -0.001(2) 1.461(2) 1.3045(12) 0.133(14) Uiso 0.50 1 d PD . . H41A H -0.0226 1.4973 1.2838 0.200 Uiso 0.50 1 d PR . . H41B H 0.0329 1.4865 1.3343 0.200 Uiso 0.50 1 d PR . . H41C H -0.0540 1.4235 1.3131 0.200 Uiso 0.50 1 d PR . . O1W O 1.054(2) 1.5915(17) 1.1508(11) 0.158(11) Uiso 0.50 1 d P C 1 O2W O 1.069(2) 1.5379(18) 1.1068(12) 0.163(11) Uiso 0.50 1 d P D 2 C1S C 0.3185(19) 1.3957(15) 1.0016(10) 0.200(11) Uiso 1 1 d . . . H1S1 H 0.3173 1.3911 0.9659 0.300 Uiso 1 1 calc R . . H1S2 H 0.3188 1.3470 1.0151 0.300 Uiso 1 1 calc R . . H1S3 H 0.3738 1.4320 1.0147 0.300 Uiso 1 1 calc R . . C2S C 0.237(2) 1.4210(17) 1.0149(11) 0.209(12) Uiso 1 1 d . . . H2S1 H 0.1793 1.3846 1.0047 0.251 Uiso 1 1 calc R . . H2S2 H 0.2345 1.4710 1.0032 0.251 Uiso 1 1 calc R . . O3S O 0.2672(12) 1.4222(10) 1.0722(7) 0.188(7) Uiso 1 1 d . . . C4S C 0.214(3) 1.465(2) 1.1145(15) 0.30(2) Uiso 1 1 d . . . H4S1 H 0.2263 1.5194 1.1112 0.361 Uiso 1 1 calc R . . H4S2 H 0.1475 1.4440 1.1115 0.361 Uiso 1 1 calc R . . C5S C 0.256(2) 1.4462(18) 1.1592(12) 0.248(15) Uiso 1 1 d . . . H5S1 H 0.2322 1.4685 1.1866 0.371 Uiso 1 1 calc R . . H5S2 H 0.3227 1.4656 1.1606 0.371 Uiso 1 1 calc R . . H5S3 H 0.2435 1.3918 1.1613 0.371 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 0.0849(8) 0.0792(7) 0.0575(6) 0.0013(5) 0.0002(6) 0.0152(6) Ag2 0.0666(7) 0.0381(5) 0.0507(5) 0.0083(4) 0.0028(4) 0.0049(4) Ag3 0.0485(6) 0.0681(6) 0.0381(5) -0.0087(4) 0.0042(4) 0.0059(5) Ag4 0.0451(5) 0.0364(4) 0.0328(4) -0.0005(3) 0.0015(3) 0.0064(4) P1 0.086(3) 0.068(2) 0.0401(17) 0.0130(15) -0.0085(17) 0.015(2) P2 0.073(2) 0.0361(16) 0.0458(17) 0.0082(12) 0.0031(15) 0.0112(15) P3 0.0461(18) 0.0358(15) 0.0404(15) 0.0006(11) 0.0000(13) 0.0059(13) P4 0.051(2) 0.071(2) 0.0479(18) 0.0177(15) -0.0036(15) 0.0178(17) P5 0.0434(18) 0.0464(16) 0.0352(15) -0.0021(12) 0.0018(13) 0.0101(14) P6 0.0410(17) 0.0421(16) 0.0356(14) -0.0046(11) -0.0013(12) 0.0108(13) P7 0.0393(16) 0.0337(14) 0.0367(14) -0.0010(11) 0.0039(12) 0.0084(12) P8 0.0422(17) 0.0347(14) 0.0310(13) 0.0012(10) 0.0028(12) 0.0068(12) P9 0.0542(19) 0.0286(14) 0.0376(15) 0.0003(11) -0.0001(13) 0.0073(13) C1 0.072(9) 0.056(8) 0.043(7) 0.000(6) -0.007(6) 0.013(7) N2 0.067(7) 0.061(7) 0.048(6) 0.020(5) -0.011(5) 0.013(5) C3 0.052(7) 0.038(6) 0.047(6) 0.005(5) -0.009(5) 0.011(5) N4 0.049(6) 0.040(5) 0.042(5) 0.009(4) -0.006(4) 0.007(4) C5 0.040(7) 0.042(6) 0.047(7) 0.005(5) 0.000(5) 0.000(5) N6 0.064(7) 0.038(5) 0.039(5) 0.007(4) -0.005(4) 0.014(5) C7 0.047(7) 0.052(7) 0.041(6) -0.003(5) -0.006(5) 0.012(6) N8 0.037(6) 0.065(6) 0.042(5) 0.009(4) -0.004(4) 0.014(5) C9 0.050(7) 0.051(7) 0.034(6) -0.002(5) 0.008(5) 0.022(6) N10 0.039(5) 0.036(5) 0.041(5) -0.001(4) -0.005(4) 0.012(4) C11 0.038(6) 0.037(6) 0.030(5) -0.004(4) 0.001(4) 0.011(5) N12 0.045(6) 0.056(6) 0.030(5) 0.003(4) -0.011(4) 0.013(5) C13 0.041(6) 0.030(5) 0.040(6) -0.001(4) 0.001(5) 0.011(5) N14 0.034(5) 0.022(4) 0.042(5) -0.002(3) -0.002(4) 0.006(4) C15 0.038(6) 0.030(5) 0.034(5) 0.001(4) -0.001(4) 0.005(5) N16 0.034(5) 0.029(4) 0.039(5) -0.005(3) 0.005(4) 0.002(4) C17 0.047(7) 0.036(6) 0.034(5) -0.002(4) 0.002(5) 0.010(5) N18 0.045(6) 0.026(4) 0.039(5) -0.001(3) 0.002(4) 0.004(4) C19 0.118(14) 0.074(10) 0.088(11) 0.042(9) -0.041(10) -0.004(10) C20 0.19(2) 0.095(15) 0.15(2) 0.036(14) 0.022(17) -0.011(16) C21 0.30(5) 0.10(2) 0.27(4) 0.06(2) 0.09(3) -0.04(2) C22 0.47(8) 0.12(3) 0.23(4) 0.11(3) -0.05(4) 0.02(4) C23 0.37(5) 0.11(2) 0.13(2) 0.039(18) -0.11(3) 0.05(3) C24 0.39(5) 0.091(17) 0.17(2) 0.016(16) -0.08(3) 0.07(2) C25 0.081(12) 0.117(13) 0.051(9) 0.033(8) -0.014(8) -0.005(10) C26 0.099(16) 0.18(2) 0.067(11) 0.042(12) 0.004(11) 0.005(15) C27 0.098(18) 0.27(3) 0.097(16) 0.10(2) -0.006(15) 0.018(19) C28 0.14(2) 0.32(4) 0.12(2) 0.12(2) 0.058(18) 0.12(3) C29 0.127(19) 0.29(3) 0.063(12) 0.048(15) 0.011(13) 0.09(2) C30 0.122(16) 0.20(2) 0.034(8) 0.026(10) 0.012(9) 0.060(15) C31 0.074(10) 0.037(7) 0.067(8) -0.004(6) 0.001(7) 0.020(7) C32 0.106(12) 0.051(8) 0.059(8) 0.012(6) 0.013(8) 0.036(8) C33 0.162(19) 0.079(11) 0.096(13) 0.011(9) -0.001(13) 0.085(13) C34 0.24(3) 0.094(13) 0.082(13) -0.033(10) -0.076(15) 0.121(17) C35 0.128(15) 0.152(17) 0.070(11) -0.037(11) -0.016(10) 0.097(14) C36 0.083(11) 0.059(8) 0.059(8) -0.001(6) -0.006(8) 0.025(8) C37 0.072(9) 0.038(6) 0.044(6) -0.003(5) 0.004(6) -0.001(6) C38 0.100(12) 0.035(7) 0.100(11) 0.000(7) 0.005(9) -0.001(8) C39 0.135(18) 0.061(11) 0.140(18) 0.002(10) 0.008(14) -0.008(12) C40 0.128(18) 0.092(15) 0.106(15) -0.015(11) 0.010(13) -0.051(13) C41 0.145(17) 0.093(13) 0.074(11) 0.005(9) -0.025(10) -0.028(12) C42 0.075(11) 0.086(10) 0.065(9) 0.016(7) -0.015(8) 0.000(9) C43 0.046(7) 0.053(7) 0.054(7) 0.001(5) -0.008(6) 0.018(6) C44 0.079(10) 0.075(9) 0.081(10) 0.018(7) 0.043(8) 0.020(8) C45 0.091(13) 0.162(19) 0.097(13) 0.025(12) 0.049(11) 0.044(13) C46 0.141(19) 0.145(19) 0.160(19) 0.043(15) 0.075(15) 0.095(16) C47 0.126(15) 0.097(13) 0.101(13) 0.022(10) 0.037(11) 0.063(12) C48 0.075(10) 0.093(11) 0.066(9) 0.005(8) 0.019(8) 0.040(9) C49 0.050(7) 0.029(6) 0.052(7) 0.006(5) -0.013(5) 0.011(5) C50 0.082(10) 0.043(7) 0.043(7) -0.005(5) -0.002(6) 0.018(6) C51 0.148(16) 0.059(9) 0.052(8) -0.004(7) -0.011(9) 0.055(10) C52 0.143(19) 0.068(11) 0.097(13) -0.034(10) -0.055(13) 0.060(12) C53 0.082(12) 0.045(8) 0.137(15) -0.031(10) -0.048(11) 0.015(8) C54 0.060(9) 0.053(7) 0.070(9) 0.002(6) -0.008(7) 0.010(7) C55 0.052(9) 0.103(12) 0.071(9) 0.024(8) -0.009(7) 0.021(9) C56 0.069(12) 0.131(16) 0.158(18) 0.011(14) 0.006(11) 0.043(12) C57 0.18(3) 0.35(5) 0.23(3) 0.15(3) 0.12(3) 0.23(3) C58 0.39(7) 0.46(9) 0.20(4) 0.12(5) -0.16(4) 0.01(6) C59 0.091(16) 0.37(4) 0.081(14) 0.13(2) -0.047(11) -0.09(2) C60 0.052(10) 0.19(2) 0.077(11) 0.055(12) 0.000(8) 0.027(11) C61 0.048(7) 0.067(8) 0.027(5) 0.015(5) -0.007(5) 0.008(6) C62 0.068(10) 0.105(12) 0.061(9) 0.001(8) 0.001(8) 0.007(9) C63 0.099(13) 0.111(13) 0.049(9) -0.002(8) -0.009(9) -0.001(11) C64 0.116(15) 0.102(12) 0.048(9) -0.008(8) 0.015(9) 0.022(11) C65 0.109(14) 0.19(2) 0.056(10) -0.019(11) 0.001(9) 0.083(14) C66 0.095(13) 0.24(2) 0.042(8) -0.018(11) -0.001(8) 0.082(15) C67 0.056(8) 0.054(7) 0.040(6) -0.008(5) -0.007(6) 0.012(6) C68 0.062(9) 0.128(13) 0.062(9) -0.024(8) -0.022(7) 0.050(9) C69 0.099(14) 0.175(19) 0.073(11) -0.019(12) -0.023(10) 0.059(13) C70 0.078(12) 0.108(14) 0.085(12) -0.002(10) -0.023(10) 0.007(10) C71 0.131(17) 0.139(16) 0.083(12) -0.050(11) -0.050(12) 0.054(14) C72 0.119(14) 0.148(16) 0.064(10) -0.048(10) -0.034(9) 0.065(12) C73 0.050(7) 0.043(6) 0.049(7) 0.004(5) 0.004(5) 0.008(6) C74 0.059(8) 0.058(8) 0.049(7) 0.006(6) 0.009(6) 0.015(6) C75 0.073(9) 0.044(7) 0.062(8) 0.010(6) 0.006(7) 0.008(7) C76 0.087(11) 0.042(7) 0.076(9) 0.012(7) 0.000(8) 0.001(7) C77 0.092(11) 0.052(8) 0.073(9) -0.003(7) 0.009(8) 0.027(8) C78 0.067(9) 0.059(8) 0.047(7) 0.000(6) 0.015(6) 0.014(7) C79 0.035(6) 0.048(7) 0.049(7) 0.001(5) -0.006(5) 0.009(5) C80 0.046(8) 0.058(8) 0.076(9) 0.005(6) -0.002(6) 0.018(6) C81 0.059(9) 0.061(9) 0.137(14) 0.018(9) -0.027(9) 0.027(8) C82 0.073(11) 0.054(9) 0.21(2) -0.012(11) -0.066(12) 0.030(8) C83 0.057(9) 0.048(8) 0.157(15) -0.017(9) -0.040(10) 0.008(7) C84 0.065(9) 0.045(7) 0.084(9) -0.009(6) -0.026(7) 0.019(7) C85 0.058(8) 0.056(7) 0.031(6) -0.002(5) -0.007(5) 0.018(6) C86 0.078(10) 0.080(9) 0.043(7) -0.010(6) 0.004(6) 0.040(8) C87 0.092(12) 0.169(18) 0.038(8) -0.007(9) 0.013(8) 0.079(13) C88 0.056(9) 0.130(14) 0.047(8) 0.025(9) -0.002(7) 0.015(10) C89 0.049(9) 0.105(12) 0.069(9) 0.011(8) 0.016(7) -0.001(8) C90 0.044(7) 0.081(9) 0.044(7) 0.000(6) 0.011(6) 0.013(7) C91 0.040(7) 0.035(6) 0.062(7) 0.006(5) 0.017(6) 0.010(5) C92 0.063(8) 0.036(6) 0.060(8) 0.000(5) 0.017(6) 0.008(6) C93 0.079(10) 0.033(7) 0.091(10) -0.007(6) 0.045(9) -0.004(7) C94 0.086(12) 0.040(8) 0.131(15) -0.015(9) 0.063(11) 0.006(8) C95 0.038(8) 0.043(7) 0.140(14) -0.002(8) 0.015(8) 0.009(6) C96 0.042(7) 0.037(6) 0.087(9) -0.007(6) 0.018(7) 0.008(6) C97 0.046(7) 0.029(5) 0.042(6) -0.005(4) 0.002(5) 0.010(5) C98 0.059(8) 0.027(6) 0.068(8) 0.005(5) 0.008(6) 0.004(5) C99 0.047(7) 0.032(6) 0.083(9) 0.007(6) 0.010(6) 0.015(5) C100 0.064(8) 0.039(6) 0.053(7) 0.005(5) 0.003(6) 0.014(6) C101 0.051(8) 0.047(7) 0.064(8) 0.020(6) 0.009(6) 0.001(6) C102 0.043(7) 0.049(7) 0.052(7) 0.006(5) 0.014(6) 0.009(6) C103 0.050(7) 0.043(6) 0.019(5) 0.003(4) 0.003(4) 0.012(5) C104 0.042(7) 0.047(6) 0.038(6) 0.004(5) 0.002(5) 0.009(5) C105 0.041(7) 0.032(6) 0.070(8) -0.009(5) 0.001(6) -0.003(5) C106 0.052(8) 0.027(6) 0.106(11) 0.004(6) 0.009(7) 0.007(6) C107 0.056(8) 0.045(7) 0.071(8) 0.015(6) 0.010(7) 0.003(6) C108 0.049(7) 0.051(7) 0.045(6) 0.000(5) 0.000(5) 0.006(6) C109 0.046(7) 0.029(5) 0.038(6) 0.009(4) 0.014(5) 0.008(5) C110 0.048(7) 0.043(6) 0.050(7) 0.001(5) 0.009(6) 0.010(5) C111 0.044(7) 0.054(7) 0.067(8) 0.003(6) -0.003(6) 0.014(6) C112 0.045(8) 0.043(7) 0.063(8) 0.005(5) -0.016(6) 0.007(6) C113 0.036(7) 0.057(7) 0.046(6) 0.005(5) -0.006(5) 0.006(6) C114 0.042(7) 0.050(6) 0.030(5) 0.004(4) 0.002(5) 0.005(5) C115 0.056(8) 0.025(5) 0.061(7) -0.010(5) 0.010(6) 0.008(5) C116 0.073(9) 0.035(6) 0.056(7) -0.014(5) 0.000(6) 0.017(6) C117 0.100(12) 0.040(7) 0.080(10) -0.008(6) 0.023(9) 0.037(8) C118 0.069(10) 0.044(7) 0.082(10) -0.009(7) 0.012(8) 0.017(7) C119 0.046(8) 0.040(7) 0.090(10) 0.002(6) -0.003(7) -0.001(6) C120 0.057(8) 0.042(7) 0.061(8) 0.000(5) 0.003(7) 0.010(6) C121 0.048(7) 0.032(5) 0.033(5) -0.010(4) -0.001(5) 0.005(5) C122 0.053(8) 0.040(6) 0.060(7) -0.008(5) 0.001(6) 0.009(6) C123 0.057(8) 0.051(7) 0.066(8) -0.006(6) -0.019(7) 0.015(6) C124 0.082(10) 0.061(8) 0.050(7) -0.007(6) -0.024(7) 0.027(8) C125 0.094(11) 0.072(9) 0.040(7) 0.002(6) -0.004(7) 0.041(9) C126 0.056(8) 0.055(7) 0.042(6) 0.008(5) 0.004(6) 0.003(6) Sb1 0.0927(7) 0.0490(5) 0.0400(4) -0.0011(3) 0.0048(4) 0.0153(5) F11 0.334(19) 0.072(7) 0.177(12) 0.014(7) -0.049(12) 0.068(9) F12 0.168(10) 0.172(11) 0.088(7) 0.017(7) -0.054(7) 0.011(8) F13 0.158(10) 0.238(14) 0.094(7) 0.018(8) 0.047(7) 0.093(10) F14 0.168(10) 0.067(6) 0.137(8) 0.030(5) 0.021(7) 0.029(6) F15 0.146(9) 0.136(9) 0.078(6) 0.010(6) -0.017(6) -0.016(7) F16 0.164(10) 0.193(12) 0.091(7) -0.010(7) 0.049(7) -0.046(9) Sb2 0.0594(6) 0.0388(4) 0.0587(5) 0.0013(3) -0.0031(4) 0.0050(4) F21 0.083(7) 0.070(6) 0.206(11) 0.037(6) 0.003(6) -0.021(5) F22 0.194(11) 0.135(9) 0.100(7) 0.014(6) -0.085(7) 0.010(8) F23 0.100(7) 0.079(6) 0.198(11) 0.065(7) 0.000(7) -0.013(5) F24 0.269(15) 0.153(10) 0.076(7) 0.021(7) -0.057(8) -0.013(10) F25 0.177(11) 0.092(7) 0.267(15) 0.029(8) 0.112(11) 0.063(8) F26 0.118(8) 0.086(6) 0.169(10) 0.034(6) 0.021(7) 0.045(6) Sb3 0.0505(6) 0.0788(7) 0.0747(6) -0.0118(5) -0.0011(5) 0.0126(5) F31 0.084(7) 0.191(10) 0.092(7) -0.059(7) -0.007(5) 0.022(7) F32 0.150(10) 0.154(10) 0.171(10) -0.055(8) -0.028(8) 0.100(8) F33 0.085(7) 0.222(13) 0.114(8) -0.015(8) 0.036(6) -0.015(7) F34 0.070(5) 0.090(6) 0.101(6) -0.010(5) -0.017(4) 0.017(5) F35 0.095(7) 0.078(6) 0.117(7) 0.009(5) -0.011(5) -0.016(5) F36 0.081(6) 0.098(6) 0.093(6) 0.019(5) 0.010(5) 0.023(5) Sb4 0.0746(14) 0.142(2) 0.0483(11) -0.0258(12) 0.0052(10) 0.0390(14) Sb4' 0.115(2) 0.0996(17) 0.0670(13) 0.0117(11) 0.0159(12) 0.0367(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 P1 2.438(5) . ? Ag1 P4 2.439(5) . ? Ag2 P9 2.415(3) . ? Ag2 P2 2.418(4) . ? Ag3 P7 2.395(3) . ? Ag3 P5 2.396(3) . ? Ag4 P6 2.485(3) . ? Ag4 P8 2.493(3) . ? Ag4 P3 2.528(4) . ? P1 C19 1.758(15) . ? P1 C25 1.777(18) . ? P1 C1 1.846(12) . ? P2 C31 1.826(13) . ? P2 C3 1.835(11) . ? P2 C37 1.851(12) . ? P3 C49 1.791(11) . ? P3 C43 1.797(12) . ? P3 C5 1.851(11) . ? P4 C55 1.761(14) . ? P4 C61 1.813(12) . ? P4 C7 1.838(11) . ? P5 C73 1.822(11) . ? P5 C67 1.824(11) . ? P5 C9 1.841(11) . ? P6 C85 1.816(12) . ? P6 C79 1.832(11) . ? P6 C11 1.842(10) . ? P7 C91 1.804(11) . ? P7 C97 1.835(10) . ? P7 C13 1.842(11) . ? P8 C15 1.811(10) . ? P8 C109 1.809(11) . ? P8 C103 1.824(10) . ? P9 C121 1.818(10) . ? P9 C115 1.828(12) . ? P9 C17 1.847(10) . ? C1 N6 1.332(14) . ? C1 N2 1.360(15) . ? N2 C3 1.339(13) . ? C3 N4 1.355(13) . ? N4 C5 1.335(13) . ? C5 N6 1.348(13) . ? C7 N8 1.346(14) . ? C7 N12 1.367(13) . ? N8 C9 1.376(13) . ? C9 N10 1.363(13) . ? N10 C11 1.367(12) . ? C11 N12 1.339(12) . ? C13 N14 1.339(12) . ? C13 N18 1.372(11) . ? N14 C15 1.357(12) . ? C15 N16 1.360(11) . ? N16 C17 1.338(12) . ? C17 N18 1.350(13) . ? C19 C20 1.347(19) . ? C19 C24 1.36(2) . ? C20 C21 1.53(3) . ? C21 C22 1.24(4) . ? C22 C23 1.24(4) . ? C23 C24 1.51(2) . ? C25 C30 1.39(2) . ? C25 C26 1.41(2) . ? C26 C27 1.37(3) . ? C27 C28 1.40(4) . ? C28 C29 1.40(3) . ? C29 C30 1.42(2) . ? C31 C36 1.365(17) . ? C31 C32 1.402(16) . ? C32 C33 1.355(19) . ? C33 C34 1.41(3) . ? C34 C35 1.43(3) . ? C35 C36 1.432(19) . ? C37 C38 1.351(16) . ? C37 C42 1.388(18) . ? C38 C39 1.38(2) . ? C39 C40 1.39(3) . ? C40 C41 1.34(2) . ? C41 C42 1.42(2) . ? C43 C44 1.420(16) . ? C43 C48 1.423(17) . ? C44 C45 1.403(19) . ? C45 C46 1.39(2) . ? C46 C47 1.44(2) . ? C47 C48 1.348(18) . ? C49 C50 1.365(15) . ? C49 C54 1.392(16) . ? C50 C51 1.379(17) . ? C51 C52 1.39(2) . ? C52 C53 1.35(2) . ? C53 C54 1.405(18) . ? C55 C56 1.352(17) . ? C55 C60 1.393(19) . ? C56 C57 1.54(2) . ? C57 C58 1.24(4) . ? C58 C59 1.25(4) . ? C59 C60 1.53(2) . ? C61 C66 1.340(18) . ? C61 C62 1.374(16) . ? C62 C63 1.41(2) . ? C63 C64 1.37(2) . ? C64 C65 1.363(19) . ? C65 C66 1.390(19) . ? C67 C72 1.360(16) . ? C67 C68 1.381(16) . ? C68 C69 1.390(19) . ? C69 C70 1.30(2) . ? C70 C71 1.35(2) . ? C71 C72 1.41(2) . ? C73 C74 1.371(15) . ? C73 C78 1.406(15) . ? C74 C75 1.403(15) . ? C75 C76 1.362(17) . ? C76 C77 1.393(17) . ? C77 C78 1.410(16) . ? C79 C80 1.391(15) . ? C79 C84 1.389(15) . ? C80 C81 1.383(16) . ? C81 C82 1.365(19) . ? C82 C83 1.375(19) . ? C83 C84 1.411(17) . ? C85 C86 1.371(15) . ? C85 C90 1.403(16) . ? C86 C87 1.431(19) . ? C87 C88 1.40(2) . ? C88 C89 1.37(2) . ? C89 C90 1.398(16) . ? C91 C92 1.390(15) . ? C91 C96 1.397(15) . ? C92 C93 1.393(16) . ? C93 C94 1.37(2) . ? C94 C95 1.37(2) . ? C95 C96 1.437(16) . ? C97 C98 1.402(14) . ? C97 C102 1.413(14) . ? C98 C99 1.412(14) . ? C99 C100 1.394(15) . ? C100 C101 1.388(15) . ? C101 C102 1.405(14) . ? C103 C108 1.369(14) . ? C103 C104 1.410(13) . ? C104 C105 1.396(14) . ? C105 C106 1.371(16) . ? C106 C107 1.402(16) . ? C107 C108 1.395(15) . ? C109 C114 1.382(13) . ? C109 C110 1.426(14) . ? C110 C111 1.389(15) . ? C111 C112 1.360(15) . ? C112 C113 1.388(15) . ? C113 C114 1.395(14) . ? C115 C116 1.351(15) . ? C115 C120 1.396(16) . ? C116 C117 1.388(17) . ? C117 C118 1.331(17) . ? C118 C119 1.358(17) . ? C119 C120 1.376(16) . ? C121 C122 1.381(14) . ? C121 C126 1.425(14) . ? C122 C123 1.392(15) . ? C123 C124 1.389(16) . ? C124 C125 1.358(18) . ? C125 C126 1.375(15) . ? Sb1 F11 1.800(10) . ? Sb1 F12 1.809(9) . ? Sb1 F16 1.828(10) . ? Sb1 F13 1.832(10) . ? Sb1 F14 1.858(8) . ? Sb1 F15 1.861(9) . ? Sb2 F22 1.812(9) . ? Sb2 F25 1.833(10) . ? Sb2 F24 1.837(9) . ? Sb2 F21 1.848(8) . ? Sb2 F23 1.862(8) . ? Sb2 F26 1.860(9) . ? Sb3 F31 1.847(8) . ? Sb3 F32 1.854(10) . ? Sb3 F33 1.860(10) . ? Sb3 F36 1.862(8) . ? Sb3 F35 1.862(9) . ? Sb3 F34 1.877(8) . ? Sb4 F45 1.73(2) . ? Sb4 F42 1.89(2) . ? Sb4 F41 1.90(2) . ? Sb4 F44 1.91(2) . ? Sb4 F46 1.946(14) . ? Sb4 F43 1.982(16) . ? Sb4' F45' 1.77(2) . ? Sb4' F46' 1.79(3) . ? Sb4' F42' 1.85(3) . ? Sb4' F44' 1.85(3) . ? Sb4' F43' 1.91(2) . ? Sb4' F41' 1.97(2) . ? N1S O12S 1.148(19) . ? N1S O11S 1.26(2) . ? N1S C11S 1.474(19) . ? N2S O22S 1.159(14) . ? N2S O21S 1.176(14) . ? N2S C21S 1.470(15) . ? N3S O32S 1.15(2) . ? N3S O31S 1.21(2) . ? N3S C31S 1.45(2) . ? N4S O42S 1.16(2) . ? N4S O41S 1.21(2) . ? N4S C41S 1.42(2) . ? C1S C2S 1.47(3) . ? C2S O3S 1.60(3) . ? O3S C4S 1.72(4) . ? C4S C5S 1.42(4) . ? 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 P1 Ag1 P4 152.40(14) . . ? P9 Ag2 P2 173.10(12) . . ? P7 Ag3 P5 149.34(11) . . ? P6 Ag4 P8 117.71(11) . . ? P6 Ag4 P3 119.64(11) . . ? P8 Ag4 P3 120.73(11) . . ? C19 P1 C25 104.9(8) . . ? C19 P1 C1 104.3(7) . . ? C25 P1 C1 104.1(6) . . ? C19 P1 Ag1 120.1(6) . . ? C25 P1 Ag1 113.9(6) . . ? C1 P1 Ag1 108.0(4) . . ? C31 P2 C3 106.6(5) . . ? C31 P2 C37 108.8(6) . . ? C3 P2 C37 102.0(5) . . ? C31 P2 Ag2 116.8(5) . . ? C3 P2 Ag2 104.8(4) . . ? C37 P2 Ag2 116.2(4) . . ? C49 P3 C43 105.5(5) . . ? C49 P3 C5 101.1(5) . . ? C43 P3 C5 106.3(5) . . ? C49 P3 Ag4 117.9(4) . . ? C43 P3 Ag4 111.7(4) . . ? C5 P3 Ag4 113.2(4) . . ? C55 P4 C61 108.5(6) . . ? C55 P4 C7 104.5(6) . . ? C61 P4 C7 103.7(5) . . ? C55 P4 Ag1 117.6(6) . . ? C61 P4 Ag1 107.6(4) . . ? C7 P4 Ag1 114.0(4) . . ? C73 P5 C67 106.6(5) . . ? C73 P5 C9 107.4(5) . . ? C67 P5 C9 104.9(5) . . ? C73 P5 Ag3 111.3(4) . . ? C67 P5 Ag3 117.9(4) . . ? C9 P5 Ag3 108.1(3) . . ? C85 P6 C79 105.3(5) . . ? C85 P6 C11 103.3(5) . . ? C79 P6 C11 105.0(5) . . ? C85 P6 Ag4 115.1(4) . . ? C79 P6 Ag4 116.6(4) . . ? C11 P6 Ag4 110.3(3) . . ? C91 P7 C97 107.7(5) . . ? C91 P7 C13 104.9(5) . . ? C97 P7 C13 105.8(5) . . ? C91 P7 Ag3 119.2(4) . . ? C97 P7 Ag3 109.3(3) . . ? C13 P7 Ag3 109.1(3) . . ? C15 P8 C109 106.3(5) . . ? C15 P8 C103 103.9(5) . . ? C109 P8 C103 106.1(4) . . ? C15 P8 Ag4 109.5(3) . . ? C109 P8 Ag4 112.2(3) . . ? C103 P8 Ag4 117.9(3) . . ? C121 P9 C115 109.5(5) . . ? C121 P9 C17 101.7(5) . . ? C115 P9 C17 104.5(5) . . ? C121 P9 Ag2 118.6(4) . . ? C115 P9 Ag2 111.7(4) . . ? C17 P9 Ag2 109.6(3) . . ? N6 C1 N2 127.1(10) . . ? N6 C1 P1 118.4(9) . . ? N2 C1 P1 113.9(9) . . ? C3 N2 C1 113.1(10) . . ? N2 C3 N4 125.5(10) . . ? N2 C3 P2 121.4(8) . . ? N4 C3 P2 113.1(8) . . ? C5 N4 C3 115.0(9) . . ? N4 C5 N6 125.6(10) . . ? N4 C5 P3 115.3(8) . . ? N6 C5 P3 118.9(8) . . ? C1 N6 C5 113.7(9) . . ? N8 C7 N12 125.0(10) . . ? N8 C7 P4 119.5(8) . . ? N12 C7 P4 115.4(8) . . ? C7 N8 C9 114.4(9) . . ? N10 C9 N8 125.0(10) . . ? N10 C9 P5 118.9(8) . . ? N8 C9 P5 115.6(8) . . ? C9 N10 C11 114.9(8) . . ? N12 C11 N10 124.5(9) . . ? N12 C11 P6 118.0(8) . . ? N10 C11 P6 117.2(7) . . ? C11 N12 C7 116.1(9) . . ? N14 C13 N18 124.7(9) . . ? N14 C13 P7 116.8(7) . . ? N18 C13 P7 118.2(8) . . ? C13 N14 C15 116.8(8) . . ? N14 C15 N16 123.1(9) . . ? N14 C15 P8 118.4(7) . . ? N16 C15 P8 118.0(7) . . ? C17 N16 C15 115.0(8) . . ? N16 C17 N18 127.1(9) . . ? N16 C17 P9 115.2(7) . . ? N18 C17 P9 117.6(8) . . ? C17 N18 C13 113.2(9) . . ? C20 C19 C24 113.9(16) . . ? C20 C19 P1 125.3(14) . . ? C24 C19 P1 120.4(14) . . ? C19 C20 C21 119(2) . . ? C22 C21 C20 124(3) . . ? C21 C22 C23 119(3) . . ? C22 C23 C24 120(3) . . ? C19 C24 C23 123(2) . . ? C30 C25 C26 120.4(18) . . ? C30 C25 P1 118.3(13) . . ? C26 C25 P1 121.3(15) . . ? C27 C26 C25 123(2) . . ? C26 C27 C28 114(2) . . ? C29 C28 C27 127(2) . . ? C28 C29 C30 115(2) . . ? C25 C30 C29 120(2) . . ? C36 C31 C32 119.9(13) . . ? C36 C31 P2 118.9(10) . . ? C32 C31 P2 121.0(11) . . ? C33 C32 C31 122.6(15) . . ? C32 C33 C34 116.5(17) . . ? C33 C34 C35 124.8(16) . . ? C36 C35 C34 113.9(17) . . ? C31 C36 C35 122.2(14) . . ? C38 C37 C42 121.2(13) . . ? C38 C37 P2 121.7(11) . . ? C42 C37 P2 117.1(9) . . ? C37 C38 C39 121.7(16) . . ? C38 C39 C40 119.0(17) . . ? C41 C40 C39 119.3(18) . . ? C40 C41 C42 123(2) . . ? C37 C42 C41 116.1(15) . . ? C44 C43 C48 119.6(12) . . ? C44 C43 P3 125.2(9) . . ? C48 C43 P3 115.2(10) . . ? C45 C44 C43 120.3(14) . . ? C46 C45 C44 118.5(17) . . ? C45 C46 C47 121.3(17) . . ? C48 C47 C46 119.6(15) . . ? C47 C48 C43 120.5(14) . . ? C50 C49 C54 118.6(11) . . ? C50 C49 P3 120.1(9) . . ? C54 C49 P3 121.3(9) . . ? C49 C50 C51 122.2(14) . . ? C50 C51 C52 118.5(15) . . ? C53 C52 C51 120.7(15) . . ? C52 C53 C54 120.3(16) . . ? C49 C54 C53 119.5(14) . . ? C56 C55 C60 114.6(14) . . ? C56 C55 P4 122.5(13) . . ? C60 C55 P4 122.6(12) . . ? C55 C56 C57 118.6(17) . . ? C58 C57 C56 123(3) . . ? C57 C58 C59 118(3) . . ? C58 C59 C60 121(3) . . ? C55 C60 C59 120.2(18) . . ? C66 C61 C62 118.4(12) . . ? C66 C61 P4 120.3(9) . . ? C62 C61 P4 120.4(10) . . ? C61 C62 C63 120.6(14) . . ? C64 C63 C62 119.0(14) . . ? C65 C64 C63 120.1(15) . . ? C64 C65 C66 118.9(16) . . ? C61 C66 C65 122.7(14) . . ? C72 C67 C68 117.7(12) . . ? C72 C67 P5 122.9(11) . . ? C68 C67 P5 119.4(9) . . ? C67 C68 C69 120.7(14) . . ? C70 C69 C68 121.1(17) . . ? C69 C70 C71 120.4(16) . . ? C70 C71 C72 120.0(16) . . ? C67 C72 C71 120.0(16) . . ? C74 C73 C78 118.3(11) . . ? C74 C73 P5 118.9(9) . . ? C78 C73 P5 122.5(9) . . ? C73 C74 C75 121.6(12) . . ? C76 C75 C74 119.6(12) . . ? C75 C76 C77 121.1(12) . . ? C76 C77 C78 118.7(12) . . ? C73 C78 C77 120.6(11) . . ? C80 C79 C84 119.2(11) . . ? C80 C79 P6 118.7(8) . . ? C84 C79 P6 122.1(9) . . ? C81 C80 C79 121.0(12) . . ? C82 C81 C80 119.9(13) . . ? C81 C82 C83 120.6(14) . . ? C82 C83 C84 120.2(13) . . ? C79 C84 C83 119.1(11) . . ? C86 C85 C90 119.5(11) . . ? C86 C85 P6 122.2(10) . . ? C90 C85 P6 118.2(8) . . ? C85 C86 C87 116.7(13) . . ? C88 C87 C86 124.3(14) . . ? C89 C88 C87 116.8(14) . . ? C88 C89 C90 120.4(15) . . ? C89 C90 C85 122.2(13) . . ? C92 C91 C96 119.7(10) . . ? C92 C91 P7 122.3(9) . . ? C96 C91 P7 117.9(9) . . ? C91 C92 C93 120.3(12) . . ? C94 C93 C92 120.7(14) . . ? C93 C94 C95 120.7(13) . . ? C94 C95 C96 119.7(14) . . ? C91 C96 C95 118.8(12) . . ? C98 C97 C102 119.4(10) . . ? C98 C97 P7 119.3(8) . . ? C102 C97 P7 120.9(8) . . ? C97 C98 C99 119.8(11) . . ? C100 C99 C98 120.8(11) . . ? C101 C100 C99 119.1(10) . . ? C100 C101 C102 121.3(11) . . ? C101 C102 C97 119.5(11) . . ? C108 C103 C104 118.5(10) . . ? C108 C103 P8 123.8(8) . . ? C104 C103 P8 117.7(7) . . ? C105 C104 C103 120.3(10) . . ? C106 C105 C104 119.7(10) . . ? C105 C106 C107 121.2(10) . . ? C108 C107 C106 118.1(11) . . ? C103 C108 C107 122.3(11) . . ? C114 C109 C110 118.3(10) . . ? C114 C109 P8 125.5(8) . . ? C110 C109 P8 116.2(7) . . ? C111 C110 C109 120.3(11) . . ? C112 C111 C110 119.5(12) . . ? C111 C112 C113 121.9(11) . . ? C112 C113 C114 118.9(11) . . ? C109 C114 C113 121.0(11) . . ? C116 C115 C120 119.3(12) . . ? C116 C115 P9 123.7(10) . . ? C120 C115 P9 116.9(9) . . ? C115 C116 C117 118.8(12) . . ? C118 C117 C116 123.4(13) . . ? C117 C118 C119 117.5(14) . . ? C118 C119 C120 122.0(13) . . ? C119 C120 C115 119.0(12) . . ? C122 C121 C126 120.1(10) . . ? C122 C121 P9 119.5(8) . . ? C126 C121 P9 120.2(8) . . ? C121 C122 C123 119.5(11) . . ? C124 C123 C122 119.7(12) . . ? C125 C124 C123 120.8(12) . . ? C124 C125 C126 121.2(12) . . ? C125 C126 C121 118.5(11) . . ? F11 Sb1 F12 95.1(6) . . ? F11 Sb1 F16 90.6(7) . . ? F12 Sb1 F16 86.4(6) . . ? F11 Sb1 F13 92.4(7) . . ? F12 Sb1 F13 95.9(6) . . ? F16 Sb1 F13 176.0(6) . . ? F11 Sb1 F14 175.0(5) . . ? F12 Sb1 F14 89.8(5) . . ? F16 Sb1 F14 90.9(5) . . ? F13 Sb1 F14 85.8(5) . . ? F11 Sb1 F15 87.7(5) . . ? F12 Sb1 F15 174.3(5) . . ? F16 Sb1 F15 88.6(5) . . ? F13 Sb1 F15 88.9(5) . . ? F14 Sb1 F15 87.5(5) . . ? F22 Sb2 F25 87.9(6) . . ? F22 Sb2 F24 177.7(7) . . ? F25 Sb2 F24 94.4(7) . . ? F22 Sb2 F21 93.6(5) . . ? F25 Sb2 F21 89.8(5) . . ? F24 Sb2 F21 86.7(5) . . ? F22 Sb2 F23 87.3(5) . . ? F25 Sb2 F23 90.6(5) . . ? F24 Sb2 F23 92.3(5) . . ? F21 Sb2 F23 179.0(5) . . ? F22 Sb2 F26 91.4(5) . . ? F25 Sb2 F26 178.7(5) . . ? F24 Sb2 F26 86.3(6) . . ? F21 Sb2 F26 91.4(4) . . ? F23 Sb2 F26 88.2(5) . . ? F31 Sb3 F32 90.3(5) . . ? F31 Sb3 F33 88.6(5) . . ? F32 Sb3 F33 89.0(6) . . ? F31 Sb3 F36 87.7(4) . . ? F32 Sb3 F36 177.0(5) . . ? F33 Sb3 F36 88.7(5) . . ? F31 Sb3 F35 91.9(4) . . ? F32 Sb3 F35 91.7(5) . . ? F33 Sb3 F35 179.1(5) . . ? F36 Sb3 F35 90.7(4) . . ? F31 Sb3 F34 176.8(5) . . ? F32 Sb3 F34 92.1(4) . . ? F33 Sb3 F34 89.2(4) . . ? F36 Sb3 F34 89.8(4) . . ? F35 Sb3 F34 90.2(4) . . ? F45 Sb4 F42 97.6(11) . . ? F45 Sb4 F41 88.9(10) . . ? F42 Sb4 F41 171.5(9) . . ? F45 Sb4 F44 94.0(10) . . ? F42 Sb4 F44 100.3(9) . . ? F41 Sb4 F44 84.7(9) . . ? F45 Sb4 F46 168.6(9) . . ? F42 Sb4 F46 79.9(8) . . ? F41 Sb4 F46 92.6(7) . . ? F44 Sb4 F46 97.4(7) . . ? F45 Sb4 F43 95.6(9) . . ? F42 Sb4 F43 79.2(8) . . ? F41 Sb4 F43 94.7(8) . . ? F44 Sb4 F43 170.4(8) . . ? F46 Sb4 F43 73.0(6) . . ? F45' Sb4' F46' 87.7(13) . . ? F45' Sb4' F42' 100.5(11) . . ? F46' Sb4' F42' 171.3(13) . . ? F45' Sb4' F44' 100.3(12) . . ? F46' Sb4' F44' 90.4(14) . . ? F42' Sb4' F44' 85.4(12) . . ? F45' Sb4' F43' 171.8(11) . . ? F46' Sb4' F43' 90.4(13) . . ? F42' Sb4' F43' 81.9(11) . . ? F44' Sb4' F43' 87.7(12) . . ? F45' Sb4' F41' 81.6(10) . . ? F46' Sb4' F41' 92.2(13) . . ? F42' Sb4' F41' 91.9(10) . . ? F44' Sb4' F41' 176.9(11) . . ? F43' Sb4' F41' 90.5(10) . . ? O12S N1S O11S 104(2) . . ? O12S N1S C11S 136(3) . . ? O11S N1S C11S 106(2) . . ? O22S N2S O21S 121.6(16) . . ? O22S N2S C21S 121.3(14) . . ? O21S N2S C21S 117.1(14) . . ? O32S N3S O31S 109(3) . . ? O32S N3S C31S 136(4) . . ? O31S N3S C31S 108(3) . . ? O42S N4S O41S 116(3) . . ? O42S N4S C41S 127(3) . . ? O41S N4S C41S 112(3) . . ? C1S C2S O3S 93(2) . . ? C2S O3S C4S 122(2) . . ? C5S C4S O3S 102(3) . . ? _diffrn_measured_fraction_theta_max 0.965 _diffrn_reflns_theta_full 26.55 _diffrn_measured_fraction_theta_full 0.965 _refine_diff_density_max 2.748 _refine_diff_density_min -1.904 _refine_diff_density_rms 0.189