# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name _publ_author_address 'Nasser, Nasser' 'University of Western Ontario' 'Puddephatt, R.' '' _publ_contact_author_name 'Puddephatt, R.' _publ_contact_author_email PUDD@UWO.CA _publ_section_title ; Self-assembled polymers of silver(I) with a chiral diphosphine ligand ; _publ_contact_author_address 'University of Western Ontario' _publ_contact_author_fax 519-661-3022 _publ_contact_author_phone 519-661-2111 # Attachment '- 3a.cif' data_b10017_0m _database_code_depnum_ccdc_archive 'CCDC 803737' #TrackingRef '- 3a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46.50 H49.50 Ag2 B2 F8 N2 O5 P2' _chemical_formula_weight 1167.68 _chemical_absolute_configuration unk 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' B B 0.0013 0.0007 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' _cell_length_a 20.2501(7) _cell_length_b 20.7455(8) _cell_length_c 23.6214(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 9923.3(6) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9475 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 24.60 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.563 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4708 _exptl_absorpt_coefficient_mu 0.930 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8762 _exptl_absorpt_correction_T_max 0.9235 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 143587 _diffrn_reflns_av_R_equivalents 0.0417 _diffrn_reflns_av_sigmaI/netI 0.0353 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 27.88 _reflns_number_total 23664 _reflns_number_gt 19350 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0629P)^2^+19.6359P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.031(19) _refine_ls_number_reflns 23664 _refine_ls_number_parameters 1231 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0694 _refine_ls_R_factor_gt 0.0516 _refine_ls_wR_factor_ref 0.1343 _refine_ls_wR_factor_gt 0.1236 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 3.040 _refine_ls_shift/su_mean 0.037 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 0.74369(2) 0.94302(3) 0.893426(18) 0.04567(12) Uani 1 1 d . . . Ag2 Ag 0.33002(2) 0.93577(2) 0.79044(2) 0.04963(13) Uani 1 1 d . . . Ag3 Ag 0.26230(2) 0.95256(3) 0.91125(2) 0.05043(13) Uani 1 1 d . . . Ag4 Ag 0.85112(2) 0.90125(2) 0.818130(18) 0.03927(10) Uani 1 1 d . . . P1 P 0.26291(7) 0.85294(7) 0.75275(6) 0.0344(3) Uani 1 1 d . . . P2 P 0.33957(6) 0.93500(7) 0.98389(6) 0.0346(3) Uani 1 1 d . . . P3 P 0.79245(6) 0.93946(6) 0.73804(5) 0.0280(2) Uani 1 1 d . . . P4 P 0.80987(6) 1.02272(7) 0.93497(6) 0.0312(3) Uani 1 1 d . . . B1 B 0.4580(4) 0.9969(4) 0.7191(4) 0.055(2) Uani 1 1 d . . . B2 B 0.9734(4) 0.7675(4) 0.8011(4) 0.061(2) Uani 1 1 d . . . B3 B 0.6394(3) 0.8579(4) 0.9692(3) 0.0425(15) Uani 1 1 d . . . B4 B 0.5391(9) 0.7638(9) 0.5055(8) 0.142(8) Uani 1 1 d . . . F1 F 0.5027(2) 0.94950(19) 0.69909(18) 0.0626(10) Uani 1 1 d . . . F2 F 0.4518(2) 0.9828(3) 0.7767(2) 0.0890(16) Uani 1 1 d . . . F3 F 0.3993(3) 0.9908(3) 0.6934(3) 0.123(3) Uani 1 1 d . . . F4 F 0.48423(18) 1.05688(18) 0.71238(19) 0.0604(10) Uani 1 1 d . . . F5 F 0.9319(3) 0.7195(3) 0.8171(3) 0.112(2) Uani 1 1 d . . . F6 F 0.9401(3) 0.8182(3) 0.7779(3) 0.113(2) Uani 1 1 d . . . F7 F 1.0084(3) 0.7904(3) 0.8465(2) 0.0906(17) Uani 1 1 d . . . F8 F 1.0195(3) 0.7451(3) 0.7632(2) 0.0994(19) Uani 1 1 d . . . F9 F 0.6157(2) 0.80785(19) 0.93583(17) 0.0604(11) Uani 1 1 d . . . F10 F 0.62368(19) 0.91635(18) 0.94326(18) 0.0569(10) Uani 1 1 d . . . F11 F 0.70750(19) 0.8543(2) 0.9719(2) 0.0743(14) Uani 1 1 d . . . F12 F 0.6113(3) 0.8549(3) 1.02156(19) 0.0942(18) Uani 1 1 d . . . F13 F 0.4807(3) 0.7319(3) 0.5014(3) 0.0967(18) Uani 1 1 d . . . F14 F 0.5416(5) 0.8038(5) 0.5462(4) 0.176(4) Uani 1 1 d . . . F15 F 0.5361(6) 0.8118(6) 0.4581(5) 0.208(5) Uani 1 1 d . . . F16 F 0.5891(5) 0.7300(5) 0.4886(9) 0.298(11) Uani 1 1 d . . . N1 N 0.1010(2) 0.8901(2) 0.8603(2) 0.0368(10) Uani 1 1 d . . . H1 H 0.0653 0.8719 0.8462 0.044 Uiso 1 1 calc R . . N2 N 0.59299(19) 0.89235(19) 0.78125(17) 0.0269(8) Uani 1 1 d . . . H2 H 0.5676 0.9130 0.7570 0.032 Uiso 1 1 calc R . . N3 N 0.5027(2) 0.8907(2) 0.87390(18) 0.0306(9) Uani 1 1 d . . . H3 H 0.5407 0.9017 0.8891 0.037 Uiso 1 1 calc R . . N4 N 1.01021(19) 0.9639(2) 0.9270(2) 0.0318(10) Uani 1 1 d . . . H4 H 1.0324 1.0001 0.9315 0.038 Uiso 1 1 calc R . . O1 O 0.69015(17) 0.88958(17) 0.82744(16) 0.0335(8) Uani 1 1 d . . . O2 O 0.91646(17) 0.91872(16) 0.89374(16) 0.0331(8) Uani 1 1 d . . . O3 O 0.39288(18) 0.90543(19) 0.87161(17) 0.0385(9) Uani 1 1 d . . . O4 O 0.19548(18) 0.9424(2) 0.83820(16) 0.0439(9) Uani 1 1 d . . . O5 O 0.3157(4) 1.0386(3) 0.8262(4) 0.114(3) Uani 1 1 d . . . O6 O 0.2241(9) 1.0679(4) 0.9189(6) 0.265(10) Uani 1 1 d . . . O7 O 0.8200(3) 0.8019(4) 0.8617(3) 0.099(3) Uani 1 1 d . . . O8 O 0.0837(6) 0.0793(6) 0.9547(5) 0.171(5) Uani 1 1 d . . . H5 H 0.1183 0.0611 0.9433 0.256 Uiso 1 1 calc R . . O9 O 0.1418(5) 0.1238(8) 0.8348(13) 0.350(16) Uani 1 1 d . . . H6 H 0.1571 0.0983 0.8591 0.525 Uiso 1 1 calc R . . O10 O 0.9266(7) 0.7364(9) 0.6212(7) 0.243(10) Uani 1 1 d . . . C1 C 0.5691(2) 0.8302(2) 0.8041(2) 0.0299(10) Uani 1 1 d . . . H7 H 0.6010 0.8151 0.8335 0.036 Uiso 1 1 calc R . . C2 C 0.5015(2) 0.8385(2) 0.8319(2) 0.0249(9) Uani 1 1 d . . . H8 H 0.4689 0.8503 0.8017 0.030 Uiso 1 1 calc R . . C3 C 0.4799(3) 0.7745(2) 0.8581(2) 0.0328(11) Uani 1 1 d . . . H40 H 0.5123 0.7609 0.8871 0.039 Uiso 1 1 calc R . . H41 H 0.4365 0.7797 0.8767 0.039 Uiso 1 1 calc R . . C4 C 0.4753(3) 0.7234(3) 0.8120(3) 0.0504(16) Uani 1 1 d . . . H42 H 0.4620 0.6818 0.8292 0.060 Uiso 1 1 calc R . . H43 H 0.4409 0.7360 0.7844 0.060 Uiso 1 1 calc R . . C5 C 0.5399(4) 0.7150(3) 0.7819(4) 0.064(2) Uani 1 1 d . . . H44 H 0.5343 0.6836 0.7507 0.077 Uiso 1 1 calc R . . H45 H 0.5730 0.6974 0.8086 0.077 Uiso 1 1 calc R . . C6 C 0.5655(3) 0.7795(3) 0.7575(3) 0.0518(17) Uani 1 1 d . . . H46 H 0.6098 0.7730 0.7409 0.062 Uiso 1 1 calc R . . H47 H 0.5355 0.7944 0.7272 0.062 Uiso 1 1 calc R . . C7 C 0.6502(2) 0.9187(2) 0.7951(2) 0.0264(9) Uani 1 1 d . . . C8 C 0.6652(2) 0.9839(2) 0.77378(19) 0.0237(9) Uani 1 1 d . . . C9 C 0.6174(2) 1.0318(2) 0.7788(2) 0.0300(10) Uani 1 1 d . . . H48 H 0.5750 1.0210 0.7931 0.036 Uiso 1 1 calc R . . C10 C 0.6303(3) 1.0952(3) 0.7633(2) 0.0361(11) Uani 1 1 d . . . H49 H 0.5974 1.1274 0.7679 0.043 Uiso 1 1 calc R . . C11 C 0.6908(3) 1.1109(3) 0.7412(2) 0.0365(12) Uani 1 1 d . . . H50 H 0.7002 1.1542 0.7309 0.044 Uiso 1 1 calc R . . C12 C 0.7379(3) 1.0637(2) 0.7340(2) 0.0328(10) Uani 1 1 d . . . H51 H 0.7790 1.0752 0.7174 0.039 Uiso 1 1 calc R . . C13 C 0.7279(2) 1.0004(2) 0.7500(2) 0.0244(9) Uani 1 1 d . . . C14 C 0.7508(3) 0.8759(2) 0.6982(2) 0.0328(11) Uani 1 1 d . . . C15 C 0.6976(3) 0.8892(3) 0.6620(2) 0.0342(11) Uani 1 1 d . . . H61 H 0.6823 0.9322 0.6578 0.041 Uiso 1 1 calc R . . C16 C 0.6678(3) 0.8402(3) 0.6328(2) 0.0410(13) Uani 1 1 d . . . H60 H 0.6315 0.8493 0.6086 0.049 Uiso 1 1 calc R . . C17 C 0.6905(3) 0.7770(3) 0.6384(3) 0.0482(15) Uani 1 1 d . . . H59 H 0.6700 0.7429 0.6180 0.058 Uiso 1 1 calc R . . C18 C 0.7425(4) 0.7648(3) 0.6736(3) 0.0503(15) Uani 1 1 d . . . H58 H 0.7578 0.7218 0.6779 0.060 Uiso 1 1 calc R . . C19 C 0.7733(3) 0.8138(3) 0.7033(3) 0.0406(13) Uani 1 1 d . . . H57 H 0.8099 0.8045 0.7270 0.049 Uiso 1 1 calc R . . C20 C 0.8476(2) 0.9791(3) 0.6880(2) 0.0356(11) Uani 1 1 d . . . C21 C 0.8367(4) 0.9808(3) 0.6308(3) 0.0569(18) Uani 1 1 d . . . H56 H 0.8004 0.9581 0.6149 0.068 Uiso 1 1 calc R . . C22 C 0.8791(5) 1.0161(4) 0.5956(3) 0.077(3) Uani 1 1 d . . . H55 H 0.8706 1.0189 0.5562 0.092 Uiso 1 1 calc R . . C23 C 0.9333(4) 1.0469(4) 0.6186(3) 0.063(2) Uani 1 1 d . . . H54 H 0.9633 1.0691 0.5946 0.075 Uiso 1 1 calc R . . C24 C 0.9441(3) 1.0457(4) 0.6752(4) 0.067(2) Uani 1 1 d . . . H53 H 0.9802 1.0688 0.6909 0.080 Uiso 1 1 calc R . . C25 C 0.9027(3) 1.0111(4) 0.7097(3) 0.0528(16) Uani 1 1 d . . . H52 H 0.9118 1.0089 0.7491 0.063 Uiso 1 1 calc R . . C32 C 0.7629(3) 1.0915(3) 0.9617(2) 0.0427(13) Uani 1 1 d . . . C33 C 0.6992(3) 1.0841(4) 0.9784(3) 0.0575(18) Uani 1 1 d . . . H72 H 0.6770 1.0448 0.9705 0.069 Uiso 1 1 calc R . . C34 C 0.6660(5) 1.1329(5) 1.0068(3) 0.074(2) Uani 1 1 d . . . H73 H 0.6218 1.1259 1.0189 0.089 Uiso 1 1 calc R . . C35 C 0.6956(5) 1.1912(6) 1.0177(3) 0.083(3) Uani 1 1 d . . . H74 H 0.6718 1.2245 1.0362 0.100 Uiso 1 1 calc R . . C36 C 0.7611(5) 1.2009(4) 1.0013(4) 0.075(3) Uani 1 1 d . . . H75 H 0.7824 1.2407 1.0091 0.091 Uiso 1 1 calc R . . C37 C 0.7947(4) 1.1523(4) 0.9739(3) 0.0588(18) Uani 1 1 d . . . H76 H 0.8392 1.1589 0.9628 0.071 Uiso 1 1 calc R . . C38 C 0.8702(2) 1.0581(2) 0.8864(2) 0.0300(10) Uani 1 1 d . . . C39 C 0.8528(3) 1.1133(3) 0.8573(3) 0.0402(12) Uani 1 1 d . . . H71 H 0.8094 1.1301 0.8614 0.048 Uiso 1 1 calc R . . C40 C 0.8974(3) 1.1446(3) 0.8224(3) 0.0550(18) Uani 1 1 d . . . H70 H 0.8844 1.1826 0.8030 0.066 Uiso 1 1 calc R . . C41 C 0.9615(3) 1.1207(3) 0.8156(3) 0.0543(17) Uani 1 1 d . . . H69 H 0.9927 1.1429 0.7928 0.065 Uiso 1 1 calc R . . C42 C 0.9784(3) 1.0637(3) 0.8429(3) 0.0433(13) Uani 1 1 d . . . H68 H 1.0212 1.0460 0.8377 0.052 Uiso 1 1 calc R . . C43 C 0.9331(2) 1.0320(2) 0.8782(2) 0.0304(10) Uani 1 1 d . . . C44 C 0.1824(3) 0.7552(3) 0.7988(2) 0.0379(12) Uani 1 1 d . . . H9 H 0.1501 0.7667 0.7714 0.045 Uiso 1 1 calc R . . C45 C 0.4490(3) 0.9214(2) 0.8897(2) 0.0342(11) Uani 1 1 d . . . C46 C 0.2417(3) 0.7894(2) 0.8021(2) 0.0340(11) Uani 1 1 d . . . C47 C 0.1707(3) 0.7037(3) 0.8362(3) 0.0465(14) Uani 1 1 d . . . H10 H 0.1307 0.6799 0.8338 0.056 Uiso 1 1 calc R . . C48 C 0.2171(4) 0.6878(3) 0.8760(3) 0.0521(18) Uani 1 1 d . . . H11 H 0.2092 0.6529 0.9011 0.063 Uiso 1 1 calc R . . C49 C 0.2761(4) 0.7228(3) 0.8798(3) 0.0569(18) Uani 1 1 d . . . H12 H 0.3082 0.7115 0.9074 0.068 Uiso 1 1 calc R . . C50 C 0.2875(3) 0.7734(3) 0.8437(3) 0.0429(13) Uani 1 1 d . . . H13 H 0.3270 0.7977 0.8471 0.051 Uiso 1 1 calc R . . C51 C 0.3053(3) 0.8097(3) 0.6965(2) 0.0378(12) Uani 1 1 d . . . C52 C 0.3644(3) 0.8364(3) 0.6759(3) 0.0464(14) Uani 1 1 d . . . H14 H 0.3789 0.8772 0.6893 0.056 Uiso 1 1 calc R . . C53 C 0.4018(4) 0.8031(4) 0.6360(3) 0.063(2) Uani 1 1 d . . . H15 H 0.4429 0.8202 0.6237 0.075 Uiso 1 1 calc R . . C54 C 0.3800(4) 0.7460(4) 0.6144(3) 0.0564(17) Uani 1 1 d . . . H16 H 0.4048 0.7245 0.5860 0.068 Uiso 1 1 calc R . . C55 C 0.3211(3) 0.7193(3) 0.6341(3) 0.0498(15) Uani 1 1 d . . . H17 H 0.3064 0.6791 0.6196 0.060 Uiso 1 1 calc R . . C56 C 0.2843(3) 0.7509(3) 0.6743(3) 0.0441(14) Uani 1 1 d . . . H18 H 0.2441 0.7325 0.6871 0.053 Uiso 1 1 calc R . . C57 C 0.1811(3) 0.8754(3) 0.7257(2) 0.0406(13) Uani 1 1 d . . . C58 C 0.1653(4) 0.8645(3) 0.6696(3) 0.0514(16) Uani 1 1 d . . . H19 H 0.1979 0.8480 0.6446 0.062 Uiso 1 1 calc R . . C59 C 0.1017(4) 0.8776(4) 0.6491(3) 0.063(2) Uani 1 1 d . . . H20 H 0.0915 0.8697 0.6105 0.076 Uiso 1 1 calc R . . C60 C 0.0536(4) 0.9021(4) 0.6850(3) 0.065(2) Uani 1 1 d . . . H21 H 0.0107 0.9111 0.6709 0.078 Uiso 1 1 calc R . . C61 C 0.0685(3) 0.9131(4) 0.7411(3) 0.0578(18) Uani 1 1 d . . . H22 H 0.0354 0.9296 0.7657 0.069 Uiso 1 1 calc R . . C62 C 0.1315(3) 0.9005(3) 0.7622(3) 0.0419(13) Uani 1 1 d . . . C63 C 0.1453(3) 0.9123(2) 0.8244(2) 0.0338(11) Uani 1 1 d . . . C64 C 0.4115(3) 0.9873(3) 0.9726(3) 0.0458(15) Uani 1 1 d . . . C65 C 0.4193(4) 1.0419(4) 1.0057(4) 0.076(3) Uani 1 1 d . . . H23 H 0.3888 1.0498 1.0355 0.092 Uiso 1 1 calc R . . C66 C 0.4700(5) 1.0854(5) 0.9967(5) 0.108(4) Uani 1 1 d . . . H24 H 0.4749 1.1220 1.0204 0.129 Uiso 1 1 calc R . . C67 C 0.5134(5) 1.0748(5) 0.9529(5) 0.116(5) Uani 1 1 d . . . H25 H 0.5473 1.1052 0.9451 0.139 Uiso 1 1 calc R . . C68 C 0.5076(4) 1.0200(4) 0.9201(4) 0.079(3) Uani 1 1 d . . . H26 H 0.5388 1.0122 0.8909 0.094 Uiso 1 1 calc R . . C69 C 0.4568(3) 0.9760(3) 0.9292(3) 0.0468(15) Uani 1 1 d . . . C70 C 0.3729(2) 0.8545(3) 0.9960(2) 0.0316(11) Uani 1 1 d . . . C71 C 0.4382(3) 0.8435(3) 1.0099(2) 0.0397(13) Uani 1 1 d . . . H27 H 0.4690 0.8780 1.0096 0.048 Uiso 1 1 calc R . . C72 C 0.4582(3) 0.7823(4) 1.0243(3) 0.0526(17) Uani 1 1 d . . . H28 H 0.5032 0.7745 1.0332 0.063 Uiso 1 1 calc R . . C73 C 0.4132(3) 0.7318(4) 1.0259(3) 0.0561(18) Uani 1 1 d . . . H29 H 0.4270 0.6900 1.0372 0.067 Uiso 1 1 calc R . . C74 C 0.3483(3) 0.7427(3) 1.0110(3) 0.0490(15) Uani 1 1 d . . . H30 H 0.3174 0.7082 1.0112 0.059 Uiso 1 1 calc R . . C75 C 0.3284(3) 0.8035(3) 0.9960(2) 0.0361(11) Uani 1 1 d . . . H31 H 0.2837 0.8109 0.9854 0.043 Uiso 1 1 calc R . . C76 C 0.3101(3) 0.9561(3) 1.0551(3) 0.0514(16) Uani 1 1 d . . . C77 C 0.2499(4) 0.9885(3) 1.0591(3) 0.0594(19) Uani 1 1 d . . . H32 H 0.2273 1.0019 1.0259 0.071 Uiso 1 1 calc R . . C78 C 0.2233(5) 1.0009(4) 1.1118(5) 0.088(3) Uani 1 1 d . . . H33 H 0.1813 1.0209 1.1153 0.106 Uiso 1 1 calc R . . C79 C 0.2591(6) 0.9835(5) 1.1595(5) 0.099(4) Uani 1 1 d . . . H34 H 0.2414 0.9932 1.1958 0.118 Uiso 1 1 calc R . . C80 C 0.3443(4) 0.9394(5) 1.1023(3) 0.071(2) Uani 1 1 d . . . H35 H 0.3858 0.9184 1.0990 0.086 Uiso 1 1 calc R . . C81 C 0.1073(2) 0.8936(3) 0.9224(2) 0.0308(10) Uani 1 1 d . . . H36 H 0.1358 0.9313 0.9319 0.037 Uiso 1 1 calc R . . C82 C 1.1394(3) 0.8330(3) 0.9466(2) 0.0376(12) Uani 1 1 d . . . H37 H 1.1120 0.7950 0.9371 0.045 Uiso 1 1 calc R . . H38 H 1.1834 0.8269 0.9292 0.045 Uiso 1 1 calc R . . C83 C 1.0397(2) 0.9043(3) 0.9487(2) 0.0338(11) Uani 1 1 d . . . H39 H 1.0104 0.8673 0.9385 0.041 Uiso 1 1 calc R . . C84 C 0.9523(2) 0.9669(3) 0.9008(2) 0.0312(11) Uani 1 1 d . . . C85 C 1.0449(3) 0.9083(3) 1.0128(2) 0.0413(13) Uani 1 1 d . . . H62 H 1.0001 0.9123 1.0292 0.050 Uiso 1 1 calc R . . H63 H 1.0703 0.9473 1.0233 0.050 Uiso 1 1 calc R . . C86 C 1.0790(3) 0.8486(3) 1.0377(3) 0.0412(13) Uani 1 1 d . . . H64 H 1.0845 0.8542 1.0790 0.049 Uiso 1 1 calc R . . H65 H 1.0509 0.8102 1.0313 0.049 Uiso 1 1 calc R . . C87 C 1.1467(3) 0.8378(3) 1.0102(2) 0.0364(11) Uani 1 1 d . . . H66 H 1.1764 0.8741 1.0198 0.044 Uiso 1 1 calc R . . H67 H 1.1666 0.7977 1.0251 0.044 Uiso 1 1 calc R . . C88 C 0.8538(3) 0.9993(3) 0.9986(2) 0.0319(10) Uani 1 1 d . . . C89 C 0.8316(3) 0.9458(3) 1.0283(2) 0.0384(12) Uani 1 1 d . . . H77 H 0.7991 0.9181 1.0125 0.046 Uiso 1 1 calc R . . C90 C 0.8581(3) 0.9334(3) 1.0823(3) 0.0438(13) Uani 1 1 d . . . H78 H 0.8419 0.8980 1.1038 0.053 Uiso 1 1 calc R . . C91 C 0.9071(3) 0.9719(3) 1.1045(2) 0.0371(12) Uani 1 1 d . . . H79 H 0.9253 0.9623 1.1406 0.045 Uiso 1 1 calc R . . C92 C 0.9294(3) 1.0239(3) 1.0746(2) 0.0369(12) Uani 1 1 d . . . H80 H 0.9629 1.0506 1.0902 0.044 Uiso 1 1 calc R . . C93 C 0.9034(2) 1.0380(3) 1.0215(2) 0.0321(11) Uani 1 1 d . . . H81 H 0.9195 1.0740 1.0008 0.039 Uiso 1 1 calc R . . C94 C 0.7689(5) 0.7559(4) 0.8551(4) 0.079(2) Uani 1 1 d . . . H82 H 0.7261 0.7765 0.8619 0.118 Uiso 1 1 calc R . . H83 H 0.7752 0.7208 0.8824 0.118 Uiso 1 1 calc R . . H84 H 0.7700 0.7385 0.8166 0.118 Uiso 1 1 calc R . . C95 C 0.0932(6) 0.1012(6) 1.0104(6) 0.119(4) Uani 1 1 d . . . H85 H 0.1373 0.1203 1.0138 0.178 Uiso 1 1 calc R . . H86 H 0.0893 0.0648 1.0367 0.178 Uiso 1 1 calc R . . H87 H 0.0597 0.1336 1.0195 0.178 Uiso 1 1 calc R . . C96 C 0.180(3) 0.1172(14) 0.7803(8) 0.51(4) Uani 1 1 d . . . H88 H 0.1718 0.1547 0.7561 0.761 Uiso 1 1 calc R . . H89 H 0.1664 0.0779 0.7606 0.761 Uiso 1 1 calc R . . H90 H 0.2275 0.1147 0.7889 0.761 Uiso 1 1 calc R . . C97 C 0.3181(6) 0.9533(6) 1.1562(4) 0.102(4) Uani 1 1 d . . . H91 H 0.3415 0.9417 1.1895 0.122 Uiso 1 1 calc R . . C98 C 0.2537(11) 1.1209(6) 0.9461(9) 0.210(11) Uani 1 1 d . . . H92 H 0.2406 1.1213 0.9861 0.315 Uiso 1 1 calc R . . H93 H 0.2392 1.1609 0.9279 0.315 Uiso 1 1 calc R . . H94 H 0.3018 1.1172 0.9434 0.315 Uiso 1 1 calc R . . C99 C 0.3655(14) 1.0977(9) 0.8258(17) 0.45(3) Uani 1 1 d . . . H95 H 0.3414 1.1374 0.8169 0.668 Uiso 1 1 calc R . . H96 H 0.3997 1.0904 0.7971 0.668 Uiso 1 1 calc R . . H97 H 0.3862 1.1018 0.8631 0.668 Uiso 1 1 calc R . . H98 H 0.9418(11) 0.7850(11) 0.6334(10) -0.044(4) Uiso 1 1 d . . . H99 H 0.9207(14) 0.7202(13) 0.5992(11) -0.040(5) Uiso 1 1 d . . . 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 0.0354(2) 0.0634(3) 0.0381(2) -0.0046(2) -0.00158(17) -0.0203(2) Ag2 0.0396(2) 0.0450(3) 0.0642(3) -0.0176(2) 0.0132(2) -0.0134(2) Ag3 0.0309(2) 0.0705(3) 0.0499(3) 0.0140(2) 0.00721(18) 0.0089(2) Ag4 0.0349(2) 0.0443(2) 0.0385(2) 0.00147(19) -0.00984(17) 0.00766(18) P1 0.0359(7) 0.0351(7) 0.0324(7) 0.0005(5) 0.0023(6) -0.0053(6) P2 0.0309(6) 0.0335(7) 0.0393(7) -0.0085(6) 0.0092(5) 0.0028(6) P3 0.0260(5) 0.0295(6) 0.0284(6) 0.0013(5) -0.0008(4) 0.0015(5) P4 0.0223(6) 0.0375(7) 0.0338(7) -0.0011(6) -0.0027(5) 0.0002(5) B1 0.038(4) 0.055(4) 0.071(6) 0.019(4) -0.003(3) -0.006(3) B2 0.050(4) 0.052(5) 0.081(6) -0.018(4) -0.001(4) 0.002(4) B3 0.039(3) 0.057(4) 0.032(3) 0.011(3) -0.006(3) -0.010(3) B4 0.141(14) 0.136(13) 0.149(14) -0.072(12) 0.081(12) -0.099(12) F1 0.071(2) 0.048(2) 0.069(3) 0.009(2) -0.014(2) 0.003(2) F2 0.072(3) 0.098(4) 0.098(4) 0.045(3) 0.020(3) 0.011(3) F3 0.075(3) 0.074(3) 0.220(8) 0.027(4) -0.088(4) -0.009(3) F4 0.050(2) 0.0405(19) 0.091(3) 0.018(2) 0.0047(19) -0.0068(16) F5 0.082(4) 0.088(4) 0.167(6) 0.000(4) -0.021(4) -0.031(3) F6 0.090(4) 0.110(5) 0.137(5) 0.027(4) 0.026(4) 0.056(4) F7 0.104(4) 0.093(4) 0.075(3) -0.025(3) 0.009(3) -0.043(3) F8 0.092(4) 0.112(4) 0.094(4) -0.041(3) 0.005(3) 0.039(3) F9 0.076(3) 0.051(2) 0.054(2) 0.0090(18) -0.021(2) -0.019(2) F10 0.053(2) 0.045(2) 0.073(3) 0.0014(18) -0.0082(19) -0.0070(16) F11 0.040(2) 0.076(3) 0.106(4) 0.029(3) -0.016(2) -0.013(2) F12 0.089(4) 0.150(5) 0.043(2) 0.007(3) 0.012(2) -0.022(3) F13 0.070(3) 0.085(4) 0.136(5) -0.028(4) 0.022(3) -0.022(3) F14 0.157(8) 0.214(10) 0.158(8) -0.058(8) -0.023(6) -0.056(7) F15 0.230(11) 0.231(12) 0.163(9) 0.025(8) 0.061(8) -0.109(10) F16 0.107(6) 0.152(9) 0.63(3) -0.116(14) 0.147(12) -0.037(6) N1 0.026(2) 0.044(3) 0.040(3) 0.005(2) -0.0006(18) 0.0028(19) N2 0.0245(19) 0.023(2) 0.033(2) 0.0079(17) -0.0017(16) 0.0010(15) N3 0.030(2) 0.032(2) 0.030(2) -0.0034(18) 0.0017(16) -0.0071(18) N4 0.0215(19) 0.025(2) 0.048(3) 0.0065(19) -0.0031(17) -0.0004(16) O1 0.0321(18) 0.0294(18) 0.039(2) 0.0076(15) -0.0134(15) -0.0035(14) O2 0.0358(18) 0.0307(19) 0.0330(19) 0.0075(15) -0.0056(15) -0.0013(14) O3 0.0302(18) 0.0311(19) 0.054(2) -0.0029(18) 0.0089(16) -0.0004(16) O4 0.0349(19) 0.059(3) 0.038(2) 0.007(2) 0.0006(15) -0.0066(19) O5 0.096(5) 0.068(4) 0.178(8) -0.057(5) 0.011(5) -0.003(4) O6 0.48(2) 0.081(6) 0.238(13) -0.071(7) -0.257(15) 0.121(10) O7 0.059(3) 0.117(5) 0.122(5) 0.081(5) -0.020(3) -0.029(3) O8 0.181(10) 0.160(10) 0.171(10) -0.024(7) -0.054(8) -0.112(9) O9 0.070(6) 0.195(14) 0.78(5) 0.13(2) 0.045(15) -0.019(7) O10 0.118(9) 0.33(2) 0.279(19) 0.188(18) 0.025(12) 0.053(12) C1 0.026(2) 0.022(2) 0.042(3) 0.006(2) 0.005(2) -0.0003(18) C2 0.027(2) 0.020(2) 0.028(3) 0.0000(18) -0.0011(18) -0.0035(18) C3 0.029(2) 0.028(3) 0.041(3) 0.005(2) 0.007(2) -0.007(2) C4 0.059(4) 0.029(3) 0.063(4) -0.002(3) 0.014(3) -0.016(3) C5 0.080(5) 0.029(3) 0.083(5) -0.006(3) 0.043(4) -0.001(3) C6 0.057(4) 0.034(3) 0.065(4) -0.008(3) 0.029(3) -0.001(3) C7 0.028(2) 0.028(2) 0.024(2) -0.0004(18) 0.0060(19) 0.0036(18) C8 0.024(2) 0.023(2) 0.025(2) -0.0007(17) 0.0023(17) 0.0020(17) C9 0.031(2) 0.028(2) 0.032(3) 0.002(2) -0.0018(19) 0.0068(19) C10 0.041(3) 0.025(2) 0.043(3) 0.004(2) 0.001(2) 0.008(2) C11 0.043(3) 0.026(3) 0.040(3) 0.002(2) 0.000(2) -0.001(2) C12 0.036(2) 0.026(2) 0.036(3) 0.006(2) -0.001(2) -0.009(2) C13 0.026(2) 0.021(2) 0.026(2) 0.0016(17) -0.0018(18) 0.0010(17) C14 0.038(3) 0.032(3) 0.029(2) 0.0011(19) 0.001(2) 0.004(2) C15 0.037(3) 0.031(3) 0.035(3) -0.002(2) -0.003(2) 0.005(2) C16 0.051(3) 0.042(3) 0.031(3) -0.005(2) -0.001(2) -0.002(3) C17 0.067(4) 0.043(3) 0.035(3) -0.008(3) 0.007(3) -0.010(3) C18 0.075(4) 0.032(3) 0.045(3) 0.002(2) 0.004(3) 0.013(3) C19 0.046(3) 0.035(3) 0.040(3) -0.001(2) 0.001(2) 0.007(2) C20 0.027(2) 0.039(3) 0.040(3) 0.002(2) 0.007(2) 0.002(2) C21 0.077(5) 0.059(4) 0.035(3) -0.006(3) 0.011(3) -0.030(4) C22 0.116(7) 0.076(5) 0.038(4) -0.005(4) 0.030(4) -0.033(5) C23 0.061(4) 0.062(4) 0.066(5) 0.010(4) 0.030(4) -0.013(4) C24 0.037(3) 0.086(6) 0.078(5) 0.027(5) 0.005(3) -0.015(3) C25 0.036(3) 0.069(4) 0.053(4) 0.014(3) -0.007(3) -0.004(3) C32 0.041(3) 0.045(3) 0.043(3) 0.008(3) -0.008(2) 0.012(3) C33 0.055(4) 0.068(5) 0.049(4) 0.015(3) 0.014(3) 0.020(3) C34 0.073(5) 0.096(7) 0.053(4) 0.009(4) 0.019(4) 0.033(5) C35 0.101(7) 0.105(8) 0.045(4) 0.001(5) -0.003(4) 0.052(6) C36 0.090(6) 0.060(5) 0.076(5) -0.025(4) -0.027(5) 0.033(4) C37 0.051(4) 0.055(4) 0.070(5) -0.007(4) -0.019(3) 0.006(3) C38 0.027(2) 0.026(2) 0.038(3) 0.001(2) -0.0064(19) -0.0033(19) C39 0.033(3) 0.032(3) 0.056(3) 0.007(2) -0.002(3) 0.003(2) C40 0.051(4) 0.037(3) 0.077(5) 0.032(3) -0.009(3) -0.004(3) C41 0.043(3) 0.043(3) 0.077(5) 0.024(3) 0.004(3) -0.010(3) C42 0.031(3) 0.045(3) 0.053(3) 0.015(3) 0.003(2) 0.003(3) C43 0.026(2) 0.029(2) 0.037(3) 0.008(2) -0.0009(19) -0.0027(19) C44 0.044(3) 0.036(3) 0.034(3) 0.000(2) 0.007(2) -0.005(2) C45 0.038(3) 0.023(2) 0.042(3) -0.002(2) 0.011(2) -0.0091(19) C46 0.043(3) 0.030(2) 0.029(3) -0.0019(19) 0.007(2) 0.003(2) C47 0.057(4) 0.029(3) 0.054(4) -0.003(3) 0.017(3) -0.001(3) C48 0.090(5) 0.028(3) 0.038(3) 0.001(2) 0.020(3) 0.020(3) C49 0.080(5) 0.043(4) 0.048(4) -0.005(3) -0.007(3) 0.023(3) C50 0.051(3) 0.036(3) 0.042(3) -0.005(3) -0.004(3) 0.010(3) C51 0.040(3) 0.042(3) 0.031(3) 0.002(2) 0.000(2) -0.005(2) C52 0.049(3) 0.045(3) 0.045(3) -0.002(3) 0.006(3) -0.009(3) C53 0.059(4) 0.075(5) 0.055(4) -0.004(4) 0.018(3) -0.024(4) C54 0.058(4) 0.065(4) 0.046(4) -0.005(3) 0.012(3) -0.001(3) C55 0.057(4) 0.051(4) 0.042(3) -0.008(3) 0.002(3) -0.010(3) C56 0.041(3) 0.047(3) 0.044(3) -0.004(3) 0.006(2) -0.005(3) C57 0.043(3) 0.042(3) 0.037(3) 0.008(2) -0.006(2) -0.009(2) C58 0.060(4) 0.059(4) 0.036(3) 0.013(3) -0.001(3) -0.003(3) C59 0.067(5) 0.071(5) 0.051(4) 0.024(4) -0.022(4) -0.002(4) C60 0.055(4) 0.070(5) 0.070(5) 0.019(4) -0.024(4) 0.001(4) C61 0.049(4) 0.065(5) 0.059(4) 0.015(4) -0.010(3) 0.000(3) C62 0.038(3) 0.045(3) 0.043(3) 0.014(3) -0.004(2) -0.004(3) C63 0.030(2) 0.028(2) 0.043(3) 0.013(2) -0.003(2) 0.004(2) C64 0.047(3) 0.033(3) 0.058(4) -0.017(3) 0.015(3) -0.010(2) C65 0.074(5) 0.060(5) 0.096(6) -0.052(4) 0.045(5) -0.027(4) C66 0.113(8) 0.078(6) 0.133(9) -0.067(6) 0.072(7) -0.052(6) C67 0.117(8) 0.085(7) 0.144(10) -0.073(7) 0.079(7) -0.069(6) C68 0.085(6) 0.053(4) 0.098(6) -0.037(4) 0.051(5) -0.037(4) C69 0.048(3) 0.034(3) 0.058(4) -0.015(3) 0.018(3) -0.013(3) C70 0.026(2) 0.038(3) 0.031(3) 0.002(2) 0.0066(19) 0.001(2) C71 0.027(3) 0.054(4) 0.038(3) -0.002(3) 0.001(2) 0.002(2) C72 0.032(3) 0.071(5) 0.055(4) 0.008(3) -0.001(3) 0.014(3) C73 0.042(3) 0.059(4) 0.067(5) 0.014(4) 0.003(3) 0.014(3) C74 0.043(3) 0.037(3) 0.067(4) 0.009(3) 0.001(3) -0.001(3) C75 0.028(2) 0.043(3) 0.037(3) -0.001(2) 0.003(2) 0.005(2) C76 0.050(3) 0.047(4) 0.057(4) -0.015(3) 0.020(3) -0.003(3) C77 0.058(4) 0.045(4) 0.075(5) -0.014(3) 0.030(4) 0.000(3) C78 0.087(6) 0.070(5) 0.107(8) -0.032(6) 0.057(6) 0.002(5) C79 0.116(8) 0.095(7) 0.084(7) -0.047(6) 0.067(7) -0.027(6) C80 0.070(5) 0.104(6) 0.040(4) -0.021(4) 0.015(3) 0.001(5) C81 0.027(2) 0.031(3) 0.035(3) 0.003(2) 0.0027(19) 0.002(2) C82 0.026(2) 0.039(3) 0.048(3) 0.003(2) -0.001(2) 0.007(2) C83 0.021(2) 0.029(2) 0.052(3) 0.008(2) 0.002(2) 0.001(2) C84 0.025(2) 0.035(3) 0.033(3) 0.007(2) 0.0045(19) 0.003(2) C85 0.039(3) 0.041(3) 0.043(3) 0.006(3) 0.007(2) 0.010(2) C86 0.031(3) 0.047(3) 0.045(3) 0.009(3) 0.003(2) 0.007(2) C87 0.032(3) 0.034(3) 0.043(3) 0.011(2) 0.002(2) 0.004(2) C88 0.027(2) 0.033(3) 0.036(3) -0.003(2) -0.002(2) -0.005(2) C89 0.041(3) 0.028(3) 0.047(3) 0.005(2) -0.001(2) 0.001(2) C90 0.051(3) 0.035(3) 0.046(3) 0.006(3) -0.006(3) -0.004(3) C91 0.047(3) 0.035(3) 0.029(3) 0.003(2) 0.002(2) 0.007(2) C92 0.033(3) 0.039(3) 0.039(3) -0.004(2) -0.007(2) -0.005(2) C93 0.032(2) 0.027(3) 0.037(3) 0.002(2) 0.002(2) -0.004(2) C94 0.089(6) 0.059(5) 0.088(6) 0.014(4) 0.002(5) 0.012(5) C95 0.108(9) 0.087(8) 0.161(12) -0.001(9) -0.012(9) -0.014(7) C96 1.17(12) 0.26(3) 0.094(13) -0.064(16) -0.16(3) -0.17(5) C97 0.121(8) 0.125(9) 0.059(5) -0.025(6) 0.025(5) 0.010(8) C98 0.31(3) 0.056(7) 0.26(2) 0.010(10) 0.11(2) -0.024(12) C99 0.35(4) 0.114(15) 0.88(9) 0.19(3) 0.33(5) 0.12(2) _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 O1 2.199(4) . ? Ag1 P4 2.3436(14) . ? Ag1 Ag4 2.9406(6) . ? Ag2 O5 2.312(6) . ? Ag2 P1 2.3649(15) . ? Ag2 O3 2.386(4) . ? Ag2 Ag3 3.1854(7) . ? Ag3 O4 2.203(4) . ? Ag3 P2 2.3504(16) . ? Ag3 O6 2.521(8) . ? Ag4 O2 2.252(4) . ? Ag4 P3 2.3704(13) . ? Ag4 O7 2.389(6) . ? P1 C46 1.811(5) . ? P1 C51 1.818(6) . ? P1 C57 1.836(6) . ? P2 C70 1.823(6) . ? P2 C64 1.836(6) . ? P2 C76 1.836(6) . ? P3 C20 1.822(5) . ? P3 C14 1.826(5) . ? P3 C13 1.840(5) . ? P4 C88 1.812(5) . ? P4 C32 1.827(6) . ? P4 C38 1.831(5) . ? B1 F3 1.341(9) . ? B1 F4 1.362(9) . ? B1 F2 1.398(10) . ? B1 F1 1.418(10) . ? B2 F5 1.357(11) . ? B2 F6 1.365(11) . ? B2 F7 1.372(10) . ? B2 F8 1.373(10) . ? B3 F12 1.363(8) . ? B3 F11 1.382(8) . ? B3 F9 1.389(8) . ? B3 F10 1.396(8) . ? B4 F14 1.272(16) . ? B4 F16 1.29(2) . ? B4 F13 1.358(14) . ? B4 F15 1.50(2) . ? N1 C63 1.319(7) . ? N1 C81 1.474(7) . ? N1 H1 0.8800 . ? N2 C7 1.322(6) . ? N2 C1 1.478(6) . ? N2 H2 0.8800 . ? N3 C45 1.314(7) . ? N3 C2 1.468(6) . ? N3 H3 0.8800 . ? N4 C84 1.327(6) . ? N4 C83 1.466(6) . ? N4 H4 0.8800 . ? O1 C7 1.265(6) . ? O2 C84 1.246(6) . ? O3 C45 1.259(7) . ? O4 C63 1.235(7) . ? O5 C99 1.59(3) . ? O6 C98 1.41(2) . ? O7 C94 1.417(11) . ? O8 C95 1.403(15) . ? O8 H5 0.8401 . ? O9 C96 1.51(4) . ? O9 H6 0.9393 . ? O10 H98 1.09(3) . ? O10 H99 0.63(3) . ? C1 C6 1.524(8) . ? C1 C2 1.529(7) . ? C1 H7 1.0000 . ? C2 C3 1.530(7) . ? C2 H8 1.0000 . ? C3 C4 1.522(8) . ? C3 H40 0.9900 . ? C3 H41 0.9900 . ? C4 C5 1.498(9) . ? C4 H42 0.9900 . ? C4 H43 0.9900 . ? C5 C6 1.545(9) . ? C5 H44 0.9900 . ? C5 H45 0.9900 . ? C6 H46 0.9900 . ? C6 H47 0.9900 . ? C7 C8 1.475(6) . ? C8 C9 1.393(6) . ? C8 C13 1.431(6) . ? C9 C10 1.390(7) . ? C9 H48 0.9500 . ? C10 C11 1.370(8) . ? C10 H49 0.9500 . ? C11 C12 1.378(8) . ? C11 H50 0.9500 . ? C12 C13 1.382(7) . ? C12 H51 0.9500 . ? C14 C19 1.372(7) . ? C14 C15 1.403(7) . ? C15 C16 1.369(8) . ? C15 H61 0.9500 . ? C16 C17 1.396(9) . ? C16 H60 0.9500 . ? C17 C18 1.366(10) . ? C17 H59 0.9500 . ? C18 C19 1.383(9) . ? C18 H58 0.9500 . ? C19 H57 0.9500 . ? C20 C21 1.371(8) . ? C20 C25 1.397(8) . ? C21 C22 1.401(9) . ? C21 H56 0.9500 . ? C22 C23 1.382(11) . ? C22 H55 0.9500 . ? C23 C24 1.353(11) . ? C23 H54 0.9500 . ? C24 C25 1.372(9) . ? C24 H53 0.9500 . ? C25 H52 0.9500 . ? C32 C33 1.358(9) . ? C32 C37 1.445(10) . ? C33 C34 1.389(11) . ? C33 H72 0.9500 . ? C34 C35 1.374(14) . ? C34 H73 0.9500 . ? C35 C36 1.396(14) . ? C35 H74 0.9500 . ? C36 C37 1.377(10) . ? C36 H75 0.9500 . ? C37 H76 0.9500 . ? C38 C39 1.380(7) . ? C38 C43 1.397(7) . ? C39 C40 1.385(9) . ? C39 H71 0.9500 . ? C40 C41 1.398(9) . ? C40 H70 0.9500 . ? C41 C42 1.389(9) . ? C41 H69 0.9500 . ? C42 C43 1.402(7) . ? C42 H68 0.9500 . ? C43 C84 1.504(7) . ? C44 C46 1.398(8) . ? C44 C47 1.407(8) . ? C44 H9 0.9500 . ? C45 C69 1.477(8) . ? C46 C50 1.391(8) . ? C47 C48 1.368(10) . ? C47 H10 0.9500 . ? C48 C49 1.402(11) . ? C48 H11 0.9500 . ? C49 C50 1.371(10) . ? C49 H12 0.9500 . ? C50 H13 0.9500 . ? C51 C56 1.394(8) . ? C51 C52 1.406(8) . ? C52 C53 1.393(10) . ? C52 H14 0.9500 . ? C53 C54 1.363(10) . ? C53 H15 0.9500 . ? C54 C55 1.394(9) . ? C54 H16 0.9500 . ? C55 C56 1.374(9) . ? C55 H17 0.9500 . ? C56 H18 0.9500 . ? C57 C58 1.381(9) . ? C57 C62 1.422(9) . ? C58 C59 1.402(10) . ? C58 H19 0.9500 . ? C59 C60 1.386(12) . ? C59 H20 0.9500 . ? C60 C61 1.379(11) . ? C60 H21 0.9500 . ? C61 C62 1.396(9) . ? C61 H22 0.9500 . ? C62 C63 1.515(8) . ? C64 C65 1.386(9) . ? C64 C69 1.395(8) . ? C65 C66 1.384(11) . ? C65 H23 0.9500 . ? C66 C67 1.375(12) . ? C66 H24 0.9500 . ? C67 C68 1.379(11) . ? C67 H25 0.9500 . ? C68 C69 1.392(9) . ? C68 H26 0.9500 . ? C70 C71 1.380(7) . ? C70 C75 1.391(8) . ? C71 C72 1.374(9) . ? C71 H27 0.9500 . ? C72 C73 1.390(10) . ? C72 H28 0.9500 . ? C73 C74 1.379(9) . ? C73 H29 0.9500 . ? C74 C75 1.371(8) . ? C74 H30 0.9500 . ? C75 H31 0.9500 . ? C76 C80 1.357(11) . ? C76 C77 1.397(10) . ? C77 C78 1.380(11) . ? C77 H32 0.9500 . ? C78 C79 1.387(16) . ? C78 H33 0.9500 . ? C79 C97 1.352(16) . ? C79 H34 0.9500 . ? C80 C97 1.410(10) . ? C80 H35 0.9500 . ? C81 C83 1.520(7) 1_455 ? C81 C82 1.527(7) 1_455 ? C81 H36 1.0000 . ? C82 C87 1.514(8) . ? C82 C81 1.527(7) 1_655 ? C82 H37 0.9900 . ? C82 H38 0.9900 . ? C83 C81 1.520(7) 1_655 ? C83 C85 1.520(8) . ? C83 H39 1.0000 . ? C85 C86 1.534(8) . ? C85 H62 0.9900 . ? C85 H63 0.9900 . ? C86 C87 1.533(8) . ? C86 H64 0.9900 . ? C86 H65 0.9900 . ? C87 H66 0.9900 . ? C87 H67 0.9900 . ? C88 C89 1.389(7) . ? C88 C93 1.395(7) . ? C89 C90 1.408(8) . ? C89 H77 0.9500 . ? C90 C91 1.377(8) . ? C90 H78 0.9500 . ? C91 C92 1.366(8) . ? C91 H79 0.9500 . ? C92 C93 1.392(8) . ? C92 H80 0.9500 . ? C93 H81 0.9500 . ? C94 H82 0.9800 . ? C94 H83 0.9800 . ? C94 H84 0.9800 . ? C95 H85 0.9800 . ? C95 H86 0.9800 . ? C95 H87 0.9800 . ? C96 H88 1.1182 . ? C96 H89 1.1179 . ? C96 H90 1.1175 . ? C97 H91 0.9500 . ? C98 H92 0.9800 . ? C98 H93 0.9800 . ? C98 H94 0.9800 . ? C99 H95 0.9971 . ? C99 H96 0.9983 . ? C99 H97 0.9972 . ? 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 O1 Ag1 P4 159.15(10) . . ? O1 Ag1 Ag4 77.73(10) . . ? P4 Ag1 Ag4 92.18(4) . . ? O5 Ag2 P1 137.39(19) . . ? O5 Ag2 O3 90.9(3) . . ? P1 Ag2 O3 114.67(10) . . ? O5 Ag2 Ag3 61.2(2) . . ? P1 Ag2 Ag3 99.74(4) . . ? O3 Ag2 Ag3 62.52(9) . . ? O4 Ag3 P2 164.98(13) . . ? O4 Ag3 O6 87.6(2) . . ? P2 Ag3 O6 107.4(2) . . ? O4 Ag3 Ag2 63.40(10) . . ? P2 Ag3 Ag2 110.52(4) . . ? O6 Ag3 Ag2 107.4(4) . . ? O2 Ag4 P3 150.87(9) . . ? O2 Ag4 O7 87.25(19) . . ? P3 Ag4 O7 120.02(16) . . ? O2 Ag4 Ag1 84.69(10) . . ? P3 Ag4 Ag1 90.76(3) . . ? O7 Ag4 Ag1 78.4(2) . . ? C46 P1 C51 102.9(2) . . ? C46 P1 C57 101.3(3) . . ? C51 P1 C57 107.3(3) . . ? C46 P1 Ag2 115.00(18) . . ? C51 P1 Ag2 111.24(19) . . ? C57 P1 Ag2 117.7(2) . . ? C70 P2 C64 105.6(3) . . ? C70 P2 C76 101.2(3) . . ? C64 P2 C76 104.5(3) . . ? C70 P2 Ag3 120.20(18) . . ? C64 P2 Ag3 109.3(2) . . ? C76 P2 Ag3 114.5(2) . . ? C20 P3 C14 105.9(2) . . ? C20 P3 C13 103.0(2) . . ? C14 P3 C13 104.3(2) . . ? C20 P3 Ag4 111.19(18) . . ? C14 P3 Ag4 113.66(17) . . ? C13 P3 Ag4 117.60(16) . . ? C88 P4 C32 100.2(2) . . ? C88 P4 C38 107.4(2) . . ? C32 P4 C38 104.6(3) . . ? C88 P4 Ag1 116.04(18) . . ? C32 P4 Ag1 113.5(2) . . ? C38 P4 Ag1 113.69(17) . . ? F3 B1 F4 112.2(6) . . ? F3 B1 F2 109.9(7) . . ? F4 B1 F2 109.9(7) . . ? F3 B1 F1 110.5(7) . . ? F4 B1 F1 110.2(6) . . ? F2 B1 F1 103.7(6) . . ? F5 B2 F6 111.8(7) . . ? F5 B2 F7 110.8(8) . . ? F6 B2 F7 107.6(7) . . ? F5 B2 F8 110.8(7) . . ? F6 B2 F8 109.6(8) . . ? F7 B2 F8 106.0(7) . . ? F12 B3 F11 111.9(6) . . ? F12 B3 F9 109.7(6) . . ? F11 B3 F9 109.3(6) . . ? F12 B3 F10 110.0(6) . . ? F11 B3 F10 107.1(5) . . ? F9 B3 F10 108.7(5) . . ? F14 B4 F16 123.7(19) . . ? F14 B4 F13 114.0(12) . . ? F16 B4 F13 113.3(12) . . ? F14 B4 F15 97.6(14) . . ? F16 B4 F15 99.3(13) . . ? F13 B4 F15 103.6(17) . . ? C63 N1 C81 124.3(5) . . ? C63 N1 H1 117.9 . . ? C81 N1 H1 117.8 . . ? C7 N2 C1 123.8(4) . . ? C7 N2 H2 118.1 . . ? C1 N2 H2 118.1 . . ? C45 N3 C2 122.4(4) . . ? C45 N3 H3 118.8 . . ? C2 N3 H3 118.8 . . ? C84 N4 C83 124.1(4) . . ? C84 N4 H4 117.9 . . ? C83 N4 H4 117.9 . . ? C7 O1 Ag1 120.2(3) . . ? C84 O2 Ag4 125.3(3) . . ? C45 O3 Ag2 133.2(4) . . ? C63 O4 Ag3 139.5(4) . . ? C99 O5 Ag2 129.1(9) . . ? C98 O6 Ag3 130.0(11) . . ? C94 O7 Ag4 136.6(5) . . ? C95 O8 H5 109.5 . . ? C96 O9 H6 119.6 . . ? H98 O10 H99 140(4) . . ? N2 C1 C6 110.8(4) . . ? N2 C1 C2 110.6(4) . . ? C6 C1 C2 110.1(4) . . ? N2 C1 H7 108.4 . . ? C6 C1 H7 108.4 . . ? C2 C1 H7 108.4 . . ? N3 C2 C1 111.0(4) . . ? N3 C2 C3 111.7(4) . . ? C1 C2 C3 109.4(4) . . ? N3 C2 H8 108.2 . . ? C1 C2 H8 108.2 . . ? C3 C2 H8 108.2 . . ? C4 C3 C2 109.4(5) . . ? C4 C3 H40 109.8 . . ? C2 C3 H40 109.8 . . ? C4 C3 H41 109.8 . . ? C2 C3 H41 109.8 . . ? H40 C3 H41 108.2 . . ? C5 C4 C3 111.5(5) . . ? C5 C4 H42 109.3 . . ? C3 C4 H42 109.3 . . ? C5 C4 H43 109.3 . . ? C3 C4 H43 109.3 . . ? H42 C4 H43 108.0 . . ? C4 C5 C6 111.7(5) . . ? C4 C5 H44 109.3 . . ? C6 C5 H44 109.3 . . ? C4 C5 H45 109.3 . . ? C6 C5 H45 109.3 . . ? H44 C5 H45 108.0 . . ? C1 C6 C5 110.3(5) . . ? C1 C6 H46 109.6 . . ? C5 C6 H46 109.6 . . ? C1 C6 H47 109.6 . . ? C5 C6 H47 109.6 . . ? H46 C6 H47 108.1 . . ? O1 C7 N2 120.9(4) . . ? O1 C7 C8 120.8(4) . . ? N2 C7 C8 118.3(4) . . ? C9 C8 C13 118.7(4) . . ? C9 C8 C7 118.9(4) . . ? C13 C8 C7 122.4(4) . . ? C10 C9 C8 121.5(5) . . ? C10 C9 H48 119.3 . . ? C8 C9 H48 119.3 . . ? C11 C10 C9 119.6(5) . . ? C11 C10 H49 120.2 . . ? C9 C10 H49 120.2 . . ? C10 C11 C12 119.8(5) . . ? C10 C11 H50 120.1 . . ? C12 C11 H50 120.1 . . ? C11 C12 C13 122.7(5) . . ? C11 C12 H51 118.7 . . ? C13 C12 H51 118.7 . . ? C12 C13 C8 117.7(4) . . ? C12 C13 P3 120.5(4) . . ? C8 C13 P3 121.8(3) . . ? C19 C14 C15 119.5(5) . . ? C19 C14 P3 118.7(4) . . ? C15 C14 P3 121.8(4) . . ? C16 C15 C14 119.9(5) . . ? C16 C15 H61 120.0 . . ? C14 C15 H61 120.0 . . ? C15 C16 C17 120.4(6) . . ? C15 C16 H60 119.8 . . ? C17 C16 H60 119.8 . . ? C18 C17 C16 118.9(6) . . ? C18 C17 H59 120.5 . . ? C16 C17 H59 120.5 . . ? C17 C18 C19 121.4(6) . . ? C17 C18 H58 119.3 . . ? C19 C18 H58 119.3 . . ? C14 C19 C18 119.7(6) . . ? C14 C19 H57 120.1 . . ? C18 C19 H57 120.1 . . ? C21 C20 C25 118.6(6) . . ? C21 C20 P3 123.6(5) . . ? C25 C20 P3 117.8(5) . . ? C20 C21 C22 119.9(7) . . ? C20 C21 H56 120.1 . . ? C22 C21 H56 120.0 . . ? C23 C22 C21 119.7(7) . . ? C23 C22 H55 120.1 . . ? C21 C22 H55 120.1 . . ? C24 C23 C22 120.5(6) . . ? C24 C23 H54 119.8 . . ? C22 C23 H54 119.7 . . ? C23 C24 C25 119.9(7) . . ? C23 C24 H53 120.0 . . ? C25 C24 H53 120.1 . . ? C24 C25 C20 121.2(7) . . ? C24 C25 H52 119.4 . . ? C20 C25 H52 119.4 . . ? C33 C32 C37 117.6(6) . . ? C33 C32 P4 120.4(5) . . ? C37 C32 P4 121.3(5) . . ? C32 C33 C34 121.2(8) . . ? C32 C33 H72 119.4 . . ? C34 C33 H72 119.4 . . ? C35 C34 C33 121.4(9) . . ? C35 C34 H73 119.3 . . ? C33 C34 H73 119.3 . . ? C34 C35 C36 119.3(8) . . ? C34 C35 H74 120.4 . . ? C36 C35 H74 120.3 . . ? C37 C36 C35 119.6(9) . . ? C37 C36 H75 120.2 . . ? C35 C36 H75 120.2 . . ? C36 C37 C32 120.9(8) . . ? C36 C37 H76 119.6 . . ? C32 C37 H76 119.6 . . ? C39 C38 C43 119.1(5) . . ? C39 C38 P4 118.2(4) . . ? C43 C38 P4 122.7(4) . . ? C38 C39 C40 121.2(5) . . ? C38 C39 H71 119.4 . . ? C40 C39 H71 119.4 . . ? C39 C40 C41 120.5(5) . . ? C39 C40 H70 119.7 . . ? C41 C40 H70 119.8 . . ? C42 C41 C40 118.5(6) . . ? C42 C41 H69 120.8 . . ? C40 C41 H69 120.8 . . ? C41 C42 C43 120.9(5) . . ? C41 C42 H68 119.5 . . ? C43 C42 H68 119.5 . . ? C38 C43 C42 119.7(5) . . ? C38 C43 C84 122.2(4) . . ? C42 C43 C84 117.7(5) . . ? C46 C44 C47 119.7(6) . . ? C46 C44 H9 120.1 . . ? C47 C44 H9 120.1 . . ? O3 C45 N3 121.5(5) . . ? O3 C45 C69 120.8(5) . . ? N3 C45 C69 117.6(5) . . ? C50 C46 C44 119.3(5) . . ? C50 C46 P1 118.1(5) . . ? C44 C46 P1 122.5(4) . . ? C48 C47 C44 119.9(6) . . ? C48 C47 H10 120.1 . . ? C44 C47 H10 120.0 . . ? C47 C48 C49 120.3(6) . . ? C47 C48 H11 119.9 . . ? C49 C48 H11 119.9 . . ? C50 C49 C48 120.0(6) . . ? C50 C49 H12 120.0 . . ? C48 C49 H12 120.0 . . ? C49 C50 C46 120.7(6) . . ? C49 C50 H13 119.7 . . ? C46 C50 H13 119.6 . . ? C56 C51 C52 118.3(5) . . ? C56 C51 P1 124.3(4) . . ? C52 C51 P1 117.4(5) . . ? C53 C52 C51 120.1(6) . . ? C53 C52 H14 120.0 . . ? C51 C52 H14 119.9 . . ? C54 C53 C52 120.6(6) . . ? C54 C53 H15 119.7 . . ? C52 C53 H15 119.7 . . ? C53 C54 C55 119.8(7) . . ? C53 C54 H16 120.1 . . ? C55 C54 H16 120.1 . . ? C56 C55 C54 120.4(6) . . ? C56 C55 H17 119.8 . . ? C54 C55 H17 119.8 . . ? C55 C56 C51 120.8(6) . . ? C55 C56 H18 119.6 . . ? C51 C56 H18 119.6 . . ? C58 C57 C62 118.6(6) . . ? C58 C57 P1 120.1(5) . . ? C62 C57 P1 121.2(4) . . ? C57 C58 C59 120.8(7) . . ? C57 C58 H19 119.6 . . ? C59 C58 H19 119.6 . . ? C60 C59 C58 120.3(7) . . ? C60 C59 H20 119.8 . . ? C58 C59 H20 119.8 . . ? C61 C60 C59 119.7(7) . . ? C61 C60 H21 120.1 . . ? C59 C60 H21 120.2 . . ? C60 C61 C62 120.7(7) . . ? C60 C61 H22 119.6 . . ? C62 C61 H22 119.6 . . ? C61 C62 C57 119.9(6) . . ? C61 C62 C63 119.0(6) . . ? C57 C62 C63 121.1(5) . . ? O4 C63 N1 124.5(5) . . ? O4 C63 C62 119.3(5) . . ? N1 C63 C62 116.1(5) . . ? C65 C64 C69 118.5(6) . . ? C65 C64 P2 119.4(5) . . ? C69 C64 P2 122.0(4) . . ? C66 C65 C64 122.0(7) . . ? C66 C65 H23 119.0 . . ? C64 C65 H23 119.0 . . ? C67 C66 C65 119.1(7) . . ? C67 C66 H24 120.5 . . ? C65 C66 H24 120.5 . . ? C66 C67 C68 120.0(7) . . ? C66 C67 H25 120.0 . . ? C68 C67 H25 120.0 . . ? C67 C68 C69 121.0(7) . . ? C67 C68 H26 119.5 . . ? C69 C68 H26 119.5 . . ? C68 C69 C64 119.3(6) . . ? C68 C69 C45 118.9(5) . . ? C64 C69 C45 121.6(5) . . ? C71 C70 C75 119.6(5) . . ? C71 C70 P2 123.0(4) . . ? C75 C70 P2 117.1(4) . . ? C72 C71 C70 119.6(6) . . ? C72 C71 H27 120.2 . . ? C70 C71 H27 120.2 . . ? C71 C72 C73 120.7(6) . . ? C71 C72 H28 119.7 . . ? C73 C72 H28 119.7 . . ? C74 C73 C72 119.6(6) . . ? C74 C73 H29 120.2 . . ? C72 C73 H29 120.2 . . ? C75 C74 C73 119.8(6) . . ? C75 C74 H30 120.1 . . ? C73 C74 H30 120.1 . . ? C74 C75 C70 120.6(5) . . ? C74 C75 H31 119.7 . . ? C70 C75 H31 119.7 . . ? C80 C76 C77 120.7(6) . . ? C80 C76 P2 121.8(5) . . ? C77 C76 P2 117.5(6) . . ? C78 C77 C76 119.5(9) . . ? C78 C77 H32 120.2 . . ? C76 C77 H32 120.3 . . ? C77 C78 C79 118.8(8) . . ? C77 C78 H33 120.6 . . ? C79 C78 H33 120.6 . . ? C97 C79 C78 122.3(8) . . ? C97 C79 H34 118.9 . . ? C78 C79 H34 118.8 . . ? C76 C80 C97 119.9(8) . . ? C76 C80 H35 120.0 . . ? C97 C80 H35 120.1 . . ? N1 C81 C83 109.7(4) . 1_455 ? N1 C81 C82 111.7(4) . 1_455 ? C83 C81 C82 110.5(4) 1_455 1_455 ? N1 C81 H36 108.3 . . ? C83 C81 H36 108.3 1_455 . ? C82 C81 H36 108.3 1_455 . ? C87 C82 C81 111.0(5) . 1_655 ? C87 C82 H37 109.4 . . ? C81 C82 H37 109.4 1_655 . ? C87 C82 H38 109.4 . . ? C81 C82 H38 109.4 1_655 . ? H37 C82 H38 108.0 . . ? N4 C83 C81 110.3(4) . 1_655 ? N4 C83 C85 109.3(5) . . ? C81 C83 C85 110.6(4) 1_655 . ? N4 C83 H39 108.8 . . ? C81 C83 H39 108.8 1_655 . ? C85 C83 H39 108.8 . . ? O2 C84 N4 122.7(5) . . ? O2 C84 C43 121.5(4) . . ? N4 C84 C43 115.8(4) . . ? C83 C85 C86 111.7(5) . . ? C83 C85 H62 109.3 . . ? C86 C85 H62 109.3 . . ? C83 C85 H63 109.3 . . ? C86 C85 H63 109.3 . . ? H62 C85 H63 107.9 . . ? C87 C86 C85 111.0(5) . . ? C87 C86 H64 109.4 . . ? C85 C86 H64 109.4 . . ? C87 C86 H65 109.5 . . ? C85 C86 H65 109.5 . . ? H64 C86 H65 108.0 . . ? C82 C87 C86 110.0(5) . . ? C82 C87 H66 109.7 . . ? C86 C87 H66 109.7 . . ? C82 C87 H67 109.7 . . ? C86 C87 H67 109.7 . . ? H66 C87 H67 108.2 . . ? C89 C88 C93 119.7(5) . . ? C89 C88 P4 118.3(4) . . ? C93 C88 P4 121.5(4) . . ? C88 C89 C90 118.7(5) . . ? C88 C89 H77 120.6 . . ? C90 C89 H77 120.6 . . ? C91 C90 C89 120.9(5) . . ? C91 C90 H78 119.5 . . ? C89 C90 H78 119.5 . . ? C92 C91 C90 119.9(5) . . ? C92 C91 H79 120.0 . . ? C90 C91 H79 120.0 . . ? C91 C92 C93 120.5(5) . . ? C91 C92 H80 119.8 . . ? C93 C92 H80 119.8 . . ? C92 C93 C88 120.2(5) . . ? C92 C93 H81 119.9 . . ? C88 C93 H81 119.9 . . ? O7 C94 H82 109.5 . . ? O7 C94 H83 109.5 . . ? H82 C94 H83 109.5 . . ? O7 C94 H84 109.5 . . ? H82 C94 H84 109.5 . . ? H83 C94 H84 109.5 . . ? O8 C95 H85 109.4 . . ? O8 C95 H86 109.5 . . ? H85 C95 H86 109.5 . . ? O8 C95 H87 109.5 . . ? H85 C95 H87 109.5 . . ? H86 C95 H87 109.5 . . ? O9 C96 H88 123.3 . . ? O9 C96 H89 123.3 . . ? H88 C96 H89 92.7 . . ? O9 C96 H90 123.3 . . ? H88 C96 H90 92.7 . . ? H89 C96 H90 92.8 . . ? C79 C97 C80 118.7(11) . . ? C79 C97 H91 120.6 . . ? C80 C97 H91 120.6 . . ? O6 C98 H92 109.5 . . ? O6 C98 H93 109.3 . . ? H92 C98 H93 109.5 . . ? O6 C98 H94 109.7 . . ? H92 C98 H94 109.5 . . ? H93 C98 H94 109.5 . . ? O5 C99 H95 110.9 . . ? O5 C99 H96 111.6 . . ? H95 C99 H96 107.9 . . ? O5 C99 H97 110.9 . . ? H95 C99 H97 107.8 . . ? H96 C99 H97 107.7 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 3.142 _refine_diff_density_min -1.747 _refine_diff_density_rms 0.098 # Attachment '- 3b.cif' data_b09046 _database_code_depnum_ccdc_archive 'CCDC 803738' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C112 H104 Ag5 Cl4 N10 O20 P5), 2(C0.50 H Cl), 12(C H2 Cl2), C' _chemical_formula_sum 'C119 H117.50 Ag5 Cl18 N10 O20 P5' _chemical_formula_weight 3340.03 _chemical_absolute_configuration ad 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' 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 'C 2' _symmetry_space_group_name_Hall 'C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 49.1113(18) _cell_length_b 15.7929(6) _cell_length_c 18.8454(7) _cell_angle_alpha 90.00 _cell_angle_beta 94.213(2) _cell_angle_gamma 90.00 _cell_volume 14577.2(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 30334 _cell_measurement_theta_min 0.83 _cell_measurement_theta_max 26.59 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.522 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6710 _exptl_absorpt_coefficient_mu 1.107 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7183 _exptl_absorpt_correction_T_max 0.7469 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 95804 _diffrn_reflns_av_R_equivalents 0.0504 _diffrn_reflns_av_sigmaI/netI 0.0592 _diffrn_reflns_limit_h_min -61 _diffrn_reflns_limit_h_max 61 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 0.83 _diffrn_reflns_theta_max 26.59 _reflns_number_total 30334 _reflns_number_gt 25064 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.004(16) _refine_ls_number_reflns 30334 _refine_ls_number_parameters 1608 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0614 _refine_ls_R_factor_gt 0.0483 _refine_ls_wR_factor_ref 0.1376 _refine_ls_wR_factor_gt 0.1308 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.170 _refine_ls_shift/su_mean 0.008 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 0.510480(8) 0.96032(5) 0.58070(2) 0.02812(9) Uani 1 1 d . . . O1 O 0.45936(7) 1.0089(2) 0.49542(19) 0.0246(8) Uani 1 1 d . . . N1 N 0.41359(9) 1.0069(3) 0.4855(2) 0.0270(10) Uani 1 1 d . . . H1A H 0.3986 0.9762 0.4816 0.032 Uiso 1 1 calc R . . P1 P 0.47430(3) 0.87218(10) 0.60764(7) 0.0237(3) Uani 1 1 d . . . C1 C 0.45366(11) 0.8242(3) 0.5320(3) 0.0231(11) Uani 1 1 d . . . Cl1H Cl 0.09998(4) 0.85131(14) 0.22829(10) 0.0533(4) Uani 1 1 d . . . Cl1I Cl 0.25744(6) 0.9316(2) 0.55032(13) 0.0856(8) Uani 1 1 d . . . Cl1C Cl 0.91368(6) 1.0118(2) 0.3490(3) 0.1396(17) Uani 1 1 d D . . C1I C 0.25946(16) 0.9963(7) 0.4775(4) 0.066(2) Uani 1 1 d . . . H1IA H 0.2477 1.0465 0.4826 0.079 Uiso 1 1 calc R . . H1IB H 0.2526 0.9654 0.4341 0.079 Uiso 1 1 calc R . . C1H C 0.07443(17) 0.7781(5) 0.1980(5) 0.060(2) Uani 1 1 d . . . H1HA H 0.0675 0.7487 0.2395 0.072 Uiso 1 1 calc R . . H1HB H 0.0590 0.8093 0.1735 0.072 Uiso 1 1 calc R . . C1C C 0.9405(2) 0.9366(11) 0.3594(6) 0.261(17) Uani 1 1 d D . . H1CA H 0.9526 0.9507 0.4021 0.313 Uiso 1 1 calc R . . H1CB H 0.9328 0.8795 0.3662 0.313 Uiso 1 1 calc R . . Cl1F Cl 0.13746(5) 0.09865(17) 0.56525(14) 0.0773(6) Uani 1 1 d . . . Cl1B Cl 0.99871(6) 0.6852(2) 0.79542(11) 0.1036(11) Uani 1 1 d . . . Cl1G Cl 0.18529(8) 0.4912(2) 0.0576(2) 0.1161(11) Uani 1 1 d . . . C1B C 0.99996(16) 0.7531(5) 0.7231(4) 0.0518(19) Uani 1 1 d . . . H1BA H 1.0167 0.7418 0.6983 0.062 Uiso 1 1 calc R . . H1BB H 1.0006 0.8126 0.7398 0.062 Uiso 1 1 calc R . . C1F C 0.1712(2) 0.1389(6) 0.5592(6) 0.079(3) Uani 1 1 d . . . H1FA H 0.1740 0.1534 0.5092 0.094 Uiso 1 1 calc R . . H1FB H 0.1737 0.1910 0.5882 0.094 Uiso 1 1 calc R . . C1G C 0.1623(3) 0.5615(9) 0.0856(9) 0.134(6) Uani 1 1 d . . . H1GA H 0.1615 0.6118 0.0542 0.161 Uiso 1 1 calc R . . H1GB H 0.1680 0.5804 0.1345 0.161 Uiso 1 1 calc R . . Cl1D Cl 0.97543(14) 0.4874(4) 0.1356(4) 0.218(3) Uani 1 1 d . . . C1D C 0.9768(2) 0.4136(7) 0.1989(6) 0.092(3) Uani 1 1 d . . . H1DA H 0.9738 0.4406 0.2451 0.110 Uiso 1 1 calc R . . H1DB H 0.9952 0.3877 0.2026 0.110 Uiso 1 1 calc R . . Ag2 Ag 0.279044(9) 1.07879(5) 0.28570(3) 0.03697(11) Uani 1 1 d . . . N2 N 0.38601(9) 1.0969(3) 0.3686(2) 0.0259(10) Uani 1 1 d . . . H2B H 0.4018 1.0935 0.3493 0.031 Uiso 1 1 calc R . . P2 P 0.31480(3) 1.13178(10) 0.22160(8) 0.0277(3) Uani 1 1 d . . . C2 C 0.45383(13) 0.7362(4) 0.5233(3) 0.0327(13) Uani 1 1 d . . . H2A H 0.4650 0.7023 0.5553 0.039 Uiso 1 1 calc R . . Cl2H Cl 0.08655(4) 0.70244(15) 0.13944(10) 0.0604(5) Uani 1 1 d . . . Cl2I Cl 0.29379(4) 1.03000(19) 0.46820(12) 0.0794(8) Uani 1 1 d . . . Cl2C Cl 0.95904(7) 0.9368(2) 0.28529(17) 0.0982(9) Uani 1 1 d D . . Cl2B Cl 0.97047(4) 0.73724(14) 0.66326(10) 0.0550(5) Uani 1 1 d . . . Cl2F Cl 0.19519(5) 0.06221(14) 0.59012(16) 0.0790(7) Uani 1 1 d . . . Cl2G Cl 0.12936(7) 0.5141(3) 0.08451(16) 0.1080(10) Uani 1 1 d . . . Cl2D Cl 0.95314(9) 0.3366(2) 0.1825(4) 0.208(3) Uani 1 1 d . . . Ag3 Ag 0.318824(9) 0.94623(5) 0.35469(2) 0.03148(10) Uani 1 1 d . . . P3 P 0.29672(3) 0.84035(10) 0.28254(8) 0.0285(3) Uani 1 1 d . . . N3 N 0.54472(10) 1.0797(3) 0.6642(2) 0.0328(11) Uani 1 1 d . . . O3 O 0.52060(8) 1.0951(3) 0.6427(2) 0.0376(10) Uani 1 1 d . . . C3 C 0.43789(13) 0.6980(4) 0.4683(3) 0.0325(13) Uani 1 1 d . . . H3A H 0.4383 0.6383 0.4623 0.039 Uiso 1 1 calc R . . P4 P 0.09828(3) 1.14802(11) 0.15366(8) 0.0321(3) Uani 1 1 d . . . Ag4 Ag 0.074874(9) 1.01777(5) 0.13189(2) 0.03698(11) Uani 1 1 d . . . N4 N 0.22975(16) 1.1562(5) 0.3377(6) 0.079(2) Uani 1 1 d . . . O4 O 0.56023(9) 1.1373(3) 0.6859(3) 0.0446(11) Uani 1 1 d . . . C4 C 0.42147(13) 0.7473(4) 0.4225(3) 0.0347(13) Uani 1 1 d . . . H4A H 0.4103 0.7217 0.3852 0.042 Uiso 1 1 calc R . . Ag5 Ag 0.126711(10) 0.90197(6) 0.10937(2) 0.03908(12) Uani 1 1 d . . . P5 P 0.11371(3) 0.92447(10) -0.01333(8) 0.0279(3) Uani 1 1 d . . . O5 O 0.55313(8) 1.0038(3) 0.6643(2) 0.0380(10) Uani 1 1 d . . . N5 N 0.35397(10) 0.8835(3) 0.4858(3) 0.0370(12) Uani 1 1 d . . . C5 C 0.42126(12) 0.8357(4) 0.4311(3) 0.0320(13) Uani 1 1 d . . . H5A H 0.4099 0.8698 0.3996 0.038 Uiso 1 1 calc R . . N6 N 0.21364(9) 0.9215(3) 0.2648(2) 0.0272(10) Uani 1 1 d . . . H6A H 0.2040 0.8987 0.2286 0.033 Uiso 1 1 calc R . . O6 O 0.25235(12) 1.1535(4) 0.3704(4) 0.0762(19) Uani 1 1 d . . . C6 C 0.43735(10) 0.8729(3) 0.4847(3) 0.0234(11) Uani 1 1 d . . . N7 N 0.17285(10) 1.0502(3) 0.2526(3) 0.0320(11) Uani 1 1 d . . . H7A H 0.1870 1.0845 0.2549 0.038 Uiso 1 1 calc R . . O7 O 0.20868(16) 1.1731(7) 0.3670(7) 0.162(5) Uani 1 1 d . . . C7 C 0.43729(11) 0.9687(3) 0.4898(3) 0.0224(11) Uani 1 1 d . . . N8 N 0.01960(10) 0.9639(3) 0.1648(3) 0.0341(11) Uani 1 1 d . . . O8 O 0.22853(11) 1.1383(4) 0.2731(4) 0.0722(18) Uani 1 1 d . . . C8 C 0.41118(11) 1.0987(3) 0.4871(3) 0.0278(12) Uani 1 1 d . . . H8A H 0.4274 1.1242 0.4661 0.033 Uiso 1 1 calc R . . O9 O 0.35798(10) 0.9280(4) 0.4345(3) 0.0619(16) Uani 1 1 d . . . N9 N 0.02761(9) 0.8870(3) -0.0243(2) 0.0265(10) Uani 1 1 d . . . H9C H 0.0196 0.9069 -0.0642 0.032 Uiso 1 1 calc R . . C9 C 0.41011(13) 1.1301(4) 0.5634(3) 0.0373(14) Uani 1 1 d . . . H9A H 0.4271 1.1136 0.5914 0.045 Uiso 1 1 calc R . . H9B H 0.3946 1.1029 0.5852 0.045 Uiso 1 1 calc R . . N10 N 0.17329(10) 0.7862(4) 0.1484(3) 0.0363(12) Uani 1 1 d . . . O10 O 0.37014(11) 0.8915(4) 0.5394(3) 0.0624(15) Uani 1 1 d . . . C10 C 0.40677(17) 1.2278(5) 0.5663(4) 0.0516(18) Uani 1 1 d . . . H10A H 0.4052 1.2458 0.6162 0.062 Uiso 1 1 calc R . . H10B H 0.4231 1.2553 0.5489 0.062 Uiso 1 1 calc R . . O11 O 0.33477(15) 0.8349(5) 0.4843(4) 0.093(2) Uani 1 1 d . . . C11 C 0.38177(17) 1.2551(5) 0.5214(4) 0.059(2) Uani 1 1 d . . . H11A H 0.3806 1.3177 0.5214 0.071 Uiso 1 1 calc R . . H11B H 0.3653 1.2327 0.5422 0.071 Uiso 1 1 calc R . . O12 O 0.25466(7) 0.9614(3) 0.31099(19) 0.0287(8) Uani 1 1 d . . . C12 C 0.38241(14) 1.2231(4) 0.4439(4) 0.0426(16) Uani 1 1 d . . . H12A H 0.3654 1.2402 0.4161 0.051 Uiso 1 1 calc R . . H12B H 0.3980 1.2492 0.4216 0.051 Uiso 1 1 calc R . . O13 O 0.13317(8) 1.0124(3) 0.1965(2) 0.0337(9) Uani 1 1 d . . . C13 C 0.38517(12) 1.1264(4) 0.4427(3) 0.0305(12) Uani 1 1 d . . . H13A H 0.3690 1.1008 0.4636 0.037 Uiso 1 1 calc R . . O14 O 0.04026(9) 0.9522(3) 0.2067(2) 0.0465(11) Uani 1 1 d . . . C14 C 0.36335(11) 1.0756(4) 0.3311(3) 0.0269(11) Uani 1 1 d . . . O15 O 0.02105(8) 1.0196(3) 0.1169(2) 0.0354(9) Uani 1 1 d . . . C15 C 0.36544(11) 1.0459(3) 0.2561(3) 0.0266(11) Uani 1 1 d . . . O16 O -0.00142(10) 0.9237(3) 0.1692(2) 0.0457(11) Uani 1 1 d . . . C16 C 0.38747(13) 0.9968(4) 0.2381(3) 0.0340(13) Uani 1 1 d . . . H16A H 0.4021 0.9862 0.2727 0.041 Uiso 1 1 calc R . . O17 O 0.06195(8) 0.9015(3) 0.06066(19) 0.0286(8) Uani 1 1 d . . . C17 C 0.38821(13) 0.9632(4) 0.1701(3) 0.0407(14) Uani 1 1 d . . . H17A H 0.4036 0.9310 0.1582 0.049 Uiso 1 1 calc R . . O18 O 0.17163(10) 0.8652(3) 0.1589(3) 0.0485(12) Uani 1 1 d . . . C18 C 0.36704(14) 0.9761(4) 0.1204(3) 0.0401(15) Uani 1 1 d . . . H18A H 0.3670 0.9498 0.0751 0.048 Uiso 1 1 calc R . . O19 O 0.15340(11) 0.7522(3) 0.1181(3) 0.0580(14) Uani 1 1 d . . . C19 C 0.34503(12) 1.0288(4) 0.1367(3) 0.0345(13) Uani 1 1 d . . . H19A H 0.3309 1.0406 0.1010 0.041 Uiso 1 1 calc R . . O20 O 0.19442(10) 0.7494(3) 0.1681(3) 0.0558(13) Uani 1 1 d . . . C20 C 0.34386(12) 1.0636(3) 0.2040(3) 0.0272(12) Uani 1 1 d . . . C21 C 0.44965(11) 0.9285(3) 0.6572(3) 0.0251(11) Uani 1 1 d . . . C22 C 0.42236(11) 0.9027(4) 0.6559(3) 0.0299(12) Uani 1 1 d . . . H22A H 0.4163 0.8558 0.6274 0.036 Uiso 1 1 calc R . . C23 C 0.40405(11) 0.9450(4) 0.6960(3) 0.0343(13) Uani 1 1 d . . . H23A H 0.3857 0.9262 0.6958 0.041 Uiso 1 1 calc R . . C24 C 0.41263(12) 1.0145(4) 0.7363(3) 0.0326(12) Uani 1 1 d . . . H24A H 0.3999 1.0450 0.7620 0.039 Uiso 1 1 calc R . . C25 C 0.43961(13) 1.0396(4) 0.7391(3) 0.0350(13) Uani 1 1 d . . . H25A H 0.4456 1.0856 0.7688 0.042 Uiso 1 1 calc R . . C26 C 0.45860(11) 0.9972(3) 0.6981(3) 0.0260(11) Uani 1 1 d . . . H26A H 0.4770 1.0157 0.6988 0.031 Uiso 1 1 calc R . . C27 C 0.48539(11) 0.7823(4) 0.6639(3) 0.0291(12) Uani 1 1 d . . . C28 C 0.47105(12) 0.7507(4) 0.7174(3) 0.0328(13) Uani 1 1 d . . . H28A H 0.4540 0.7756 0.7266 0.039 Uiso 1 1 calc R . . C29 C 0.48078(14) 0.6834(5) 0.7584(4) 0.0433(16) Uani 1 1 d . . . H29A H 0.4707 0.6634 0.7962 0.052 Uiso 1 1 calc R . . C30 C 0.50506(15) 0.6452(5) 0.7446(4) 0.0503(18) Uani 1 1 d . . . H30A H 0.5114 0.5975 0.7716 0.060 Uiso 1 1 calc R . . C31 C 0.52032(15) 0.6769(5) 0.6903(4) 0.0527(19) Uani 1 1 d . . . H31A H 0.5372 0.6516 0.6808 0.063 Uiso 1 1 calc R . . C32 C 0.51038(14) 0.7455(5) 0.6509(4) 0.0476(18) Uani 1 1 d . . . H32A H 0.5207 0.7679 0.6146 0.057 Uiso 1 1 calc R . . C33 C 0.32964(11) 1.2278(4) 0.2623(3) 0.0297(12) Uani 1 1 d . . . C34 C 0.31358(13) 1.2734(4) 0.3078(4) 0.0381(14) Uani 1 1 d . . . H34A H 0.2959 1.2533 0.3168 0.046 Uiso 1 1 calc R . . C35 C 0.32349(15) 1.3485(4) 0.3401(4) 0.0463(16) Uani 1 1 d . . . H35A H 0.3127 1.3788 0.3713 0.056 Uiso 1 1 calc R . . C36 C 0.34873(15) 1.3778(4) 0.3262(4) 0.0430(15) Uani 1 1 d . . . H36A H 0.3553 1.4295 0.3469 0.052 Uiso 1 1 calc R . . C37 C 0.36504(14) 1.3319(4) 0.2817(3) 0.0399(15) Uani 1 1 d . . . H37A H 0.3828 1.3518 0.2734 0.048 Uiso 1 1 calc R . . C38 C 0.35535(12) 1.2576(4) 0.2497(3) 0.0306(12) Uani 1 1 d . . . H38A H 0.3664 1.2271 0.2191 0.037 Uiso 1 1 calc R . . C39 C 0.30171(12) 1.1639(4) 0.1330(3) 0.0324(13) Uani 1 1 d . . . C40 C 0.27789(14) 1.1272(5) 0.1043(4) 0.0473(17) Uani 1 1 d . . . H40A H 0.2682 1.0876 0.1309 0.057 Uiso 1 1 calc R . . C41 C 0.26818(17) 1.1501(5) 0.0342(4) 0.057(2) Uani 1 1 d . . . H41A H 0.2518 1.1253 0.0138 0.069 Uiso 1 1 calc R . . C42 C 0.28190(15) 1.2069(5) -0.0045(4) 0.0521(19) Uani 1 1 d . . . H42A H 0.2752 1.2207 -0.0517 0.063 Uiso 1 1 calc R . . C43 C 0.30514(17) 1.2437(5) 0.0247(4) 0.0538(19) Uani 1 1 d . . . H43A H 0.3142 1.2851 -0.0015 0.065 Uiso 1 1 calc R . . C44 C 0.31535(15) 1.2221(4) 0.0902(4) 0.0448(16) Uani 1 1 d . . . H44A H 0.3321 1.2463 0.1084 0.054 Uiso 1 1 calc R . . C45 C 0.27849(12) 0.8672(4) 0.1973(3) 0.0318(13) Uani 1 1 d . . . C46 C 0.28982(13) 0.8493(4) 0.1338(3) 0.0377(14) Uani 1 1 d . . . H46A H 0.3073 0.8231 0.1347 0.045 Uiso 1 1 calc R . . C47 C 0.27606(15) 0.8692(5) 0.0681(3) 0.0460(16) Uani 1 1 d . . . H47A H 0.2845 0.8580 0.0253 0.055 Uiso 1 1 calc R . . C48 C 0.25071(14) 0.9045(4) 0.0650(3) 0.0426(15) Uani 1 1 d . . . H48A H 0.2412 0.9171 0.0204 0.051 Uiso 1 1 calc R . . C49 C 0.23899(13) 0.9217(4) 0.1282(3) 0.0342(13) Uani 1 1 d . . . H49A H 0.2212 0.9455 0.1261 0.041 Uiso 1 1 calc R . . C50 C 0.25230(11) 0.9055(4) 0.1947(3) 0.0306(12) Uani 1 1 d . . . C51 C 0.24002(11) 0.9307(3) 0.2605(3) 0.0271(12) Uani 1 1 d . . . C52 C 0.19951(12) 0.9476(4) 0.3276(3) 0.0329(12) Uani 1 1 d . . . H52A H 0.2103 0.9939 0.3524 0.039 Uiso 1 1 calc R . . C53 C 0.19783(14) 0.8735(4) 0.3789(3) 0.0425(15) Uani 1 1 d . . . H53A H 0.1882 0.8258 0.3539 0.051 Uiso 1 1 calc R . . H53B H 0.2165 0.8545 0.3945 0.051 Uiso 1 1 calc R . . C54 C 0.18303(15) 0.8972(5) 0.4428(3) 0.0491(17) Uani 1 1 d . . . H54A H 0.1941 0.9384 0.4721 0.059 Uiso 1 1 calc R . . H54B H 0.1805 0.8462 0.4721 0.059 Uiso 1 1 calc R . . C55 C 0.15487(15) 0.9363(5) 0.4204(4) 0.0502(18) Uani 1 1 d . . . H55A H 0.1430 0.8929 0.3960 0.060 Uiso 1 1 calc R . . H55B H 0.1461 0.9551 0.4633 0.060 Uiso 1 1 calc R . . C56 C 0.15769(14) 1.0117(4) 0.3707(4) 0.0458(16) Uani 1 1 d . . . H56A H 0.1394 1.0353 0.3562 0.055 Uiso 1 1 calc R . . H56B H 0.1688 1.0566 0.3954 0.055 Uiso 1 1 calc R . . C57 C 0.17150(12) 0.9814(4) 0.3054(3) 0.0326(13) Uani 1 1 d . . . H57A H 0.1604 0.9342 0.2829 0.039 Uiso 1 1 calc R . . C58 C 0.15333(11) 1.0608(3) 0.2024(3) 0.0292(12) Uani 1 1 d . . . C59 C 0.15601(12) 1.1295(4) 0.1494(3) 0.0343(13) Uani 1 1 d . . . C60 C 0.18077(15) 1.1541(4) 0.1265(4) 0.0453(16) Uani 1 1 d . . . H60A H 0.1970 1.1291 0.1475 0.054 Uiso 1 1 calc R . . C61 C 0.18265(15) 1.2131(5) 0.0749(4) 0.0502(18) Uani 1 1 d . . . H61A H 0.2001 1.2297 0.0614 0.060 Uiso 1 1 calc R . . C62 C 0.15978(17) 1.2490(5) 0.0421(4) 0.057(2) Uani 1 1 d . . . H62A H 0.1612 1.2880 0.0041 0.068 Uiso 1 1 calc R . . C63 C 0.13405(16) 1.2276(5) 0.0652(4) 0.0481(17) Uani 1 1 d . . . H63A H 0.1181 1.2533 0.0435 0.058 Uiso 1 1 calc R . . C64 C 0.13180(13) 1.1694(4) 0.1194(3) 0.0353(13) Uani 1 1 d . . . C65 C 0.32308(13) 0.7669(4) 0.2581(3) 0.0384(14) Uani 1 1 d . . . C66 C 0.31907(17) 0.6794(5) 0.2511(5) 0.057(2) Uani 1 1 d . . . H66A H 0.3014 0.6557 0.2546 0.068 Uiso 1 1 calc R . . C67 C 0.3414(2) 0.6272(6) 0.2388(5) 0.075(3) Uani 1 1 d . . . H67A H 0.3388 0.5677 0.2349 0.090 Uiso 1 1 calc R . . C68 C 0.36718(18) 0.6615(6) 0.2322(4) 0.063(2) Uani 1 1 d . . . H68A H 0.3819 0.6256 0.2222 0.076 Uiso 1 1 calc R . . C69 C 0.37132(16) 0.7461(6) 0.2402(5) 0.063(2) Uani 1 1 d . . . H69A H 0.3889 0.7694 0.2354 0.075 Uiso 1 1 calc R . . C70 C 0.34976(15) 0.7985(5) 0.2553(4) 0.0509(18) Uani 1 1 d . . . H70A H 0.3531 0.8570 0.2640 0.061 Uiso 1 1 calc R . . C71 C 0.27239(13) 0.7759(4) 0.3280(3) 0.0360(14) Uani 1 1 d . . . C72 C 0.25255(14) 0.7274(4) 0.2904(4) 0.0452(16) Uani 1 1 d . . . H72A H 0.2511 0.7279 0.2399 0.054 Uiso 1 1 calc R . . C73 C 0.23473(16) 0.6776(5) 0.3280(5) 0.058(2) Uani 1 1 d . . . H73A H 0.2214 0.6435 0.3024 0.069 Uiso 1 1 calc R . . C74 C 0.23620(16) 0.6773(5) 0.3998(5) 0.057(2) Uani 1 1 d . . . H74A H 0.2239 0.6436 0.4245 0.069 Uiso 1 1 calc R . . C75 C 0.25558(15) 0.7260(5) 0.4371(4) 0.0505(18) Uani 1 1 d . . . H75A H 0.2565 0.7259 0.4877 0.061 Uiso 1 1 calc R . . C76 C 0.27398(14) 0.7757(4) 0.4019(3) 0.0403(15) Uani 1 1 d . . . H76A H 0.2874 0.8089 0.4282 0.048 Uiso 1 1 calc R . . C77 C 0.07764(14) 1.2370(4) 0.1211(3) 0.0385(15) Uani 1 1 d . . . C78 C 0.08206(18) 1.3212(5) 0.1427(4) 0.055(2) Uani 1 1 d . . . H78A H 0.0966 1.3343 0.1769 0.066 Uiso 1 1 calc R . . C79 C 0.06556(19) 1.3849(6) 0.1148(4) 0.069(2) Uani 1 1 d . . . H79A H 0.0682 1.4409 0.1322 0.083 Uiso 1 1 calc R . . C80 C 0.0456(2) 1.3696(7) 0.0632(6) 0.095(4) Uani 1 1 d . . . H80A H 0.0352 1.4150 0.0419 0.114 Uiso 1 1 calc R . . C81 C 0.0404(2) 1.2854(7) 0.0414(6) 0.100(4) Uani 1 1 d . . . H81A H 0.0260 1.2735 0.0065 0.120 Uiso 1 1 calc R . . C82 C 0.0561(2) 1.2207(6) 0.0703(5) 0.077(3) Uani 1 1 d . . . H82A H 0.0523 1.1641 0.0556 0.093 Uiso 1 1 calc R . . C83 C 0.10510(12) 1.1688(4) 0.2498(3) 0.0314(13) Uani 1 1 d . . . C84 C 0.12564(13) 1.2246(4) 0.2742(3) 0.0376(14) Uani 1 1 d . . . H84A H 0.1367 1.2517 0.2418 0.045 Uiso 1 1 calc R . . C85 C 0.12968(14) 1.2399(4) 0.3467(3) 0.0402(15) Uani 1 1 d . . . H85A H 0.1437 1.2774 0.3644 0.048 Uiso 1 1 calc R . . C86 C 0.11285(15) 1.1997(5) 0.3943(3) 0.0477(18) Uani 1 1 d . . . H86A H 0.1153 1.2111 0.4438 0.057 Uiso 1 1 calc R . . C87 C 0.09307(14) 1.1444(4) 0.3690(3) 0.0415(15) Uani 1 1 d . . . H87A H 0.0819 1.1168 0.4011 0.050 Uiso 1 1 calc R . . C88 C 0.08914(13) 1.1283(4) 0.2953(3) 0.0388(14) Uani 1 1 d . . . H88A H 0.0755 1.0896 0.2776 0.047 Uiso 1 1 calc R . . C89 C 0.08920(11) 1.0075(4) -0.0439(3) 0.0286(12) Uani 1 1 d . . . C90 C 0.09798(12) 1.0810(4) -0.0763(3) 0.0370(14) Uani 1 1 d . . . H90A H 0.1170 1.0890 -0.0807 0.044 Uiso 1 1 calc R . . C91 C 0.08016(15) 1.1417(4) -0.1018(4) 0.0447(16) Uani 1 1 d . . . H91A H 0.0868 1.1914 -0.1230 0.054 Uiso 1 1 calc R . . C92 C 0.05226(14) 1.1308(4) -0.0968(4) 0.0415(15) Uani 1 1 d . . . H92A H 0.0397 1.1725 -0.1153 0.050 Uiso 1 1 calc R . . C93 C 0.04286(11) 1.0584(4) -0.0645(3) 0.0341(13) Uani 1 1 d . . . H93A H 0.0238 1.0507 -0.0614 0.041 Uiso 1 1 calc R . . C94 C 0.06071(11) 0.9976(3) -0.0369(3) 0.0256(11) Uani 1 1 d . . . C95 C 0.04987(10) 0.9249(3) 0.0026(3) 0.0245(11) Uani 1 1 d . . . C96 C 0.01568(11) 0.8146(3) 0.0080(3) 0.0259(11) Uani 1 1 d . . . H96 H 0.0198 0.8180 0.0607 0.031 Uiso 1 1 calc R . . C97 C 0.02880(12) 0.7326(4) -0.0196(3) 0.0308(12) Uani 1 1 d . . . H97A H 0.0266 0.7315 -0.0722 0.037 Uiso 1 1 calc R . . H97B H 0.0486 0.7325 -0.0050 0.037 Uiso 1 1 calc R . . C98 C 0.01541(13) 0.6531(4) 0.0103(4) 0.0402(15) Uani 1 1 d . . . H98A H 0.0238 0.6017 -0.0088 0.048 Uiso 1 1 calc R . . H98B H 0.0186 0.6521 0.0628 0.048 Uiso 1 1 calc R . . C99 C 0.10183(11) 0.8313(4) -0.0633(3) 0.0308(12) Uani 1 1 d . . . C100 C 0.10912(12) 0.7519(4) -0.0372(3) 0.0348(13) Uani 1 1 d . . . H10C H 0.1201 0.7472 0.0062 0.042 Uiso 1 1 calc R . . C101 C 0.10065(14) 0.6804(5) -0.0731(4) 0.0451(16) Uani 1 1 d . . . H10D H 0.1055 0.6265 -0.0536 0.054 Uiso 1 1 calc R . . C102 C 0.08505(14) 0.6851(4) -0.1378(4) 0.0416(15) Uani 1 1 d . . . H10E H 0.0794 0.6351 -0.1629 0.050 Uiso 1 1 calc R . . C103 C 0.07800(13) 0.7635(4) -0.1645(3) 0.0395(15) Uani 1 1 d . . . H10F H 0.0675 0.7677 -0.2087 0.047 Uiso 1 1 calc R . . C104 C 0.08589(12) 0.8364(4) -0.1283(3) 0.0317(13) Uani 1 1 d . . . H10G H 0.0806 0.8901 -0.1473 0.038 Uiso 1 1 calc R . . C105 C 0.14512(11) 0.9537(4) -0.0528(3) 0.0328(12) Uani 1 1 d . . . C106 C 0.16418(14) 1.0042(6) -0.0131(4) 0.058(2) Uani 1 1 d . . . H10H H 0.1597 1.0251 0.0318 0.069 Uiso 1 1 calc R . . C107 C 0.18908(14) 1.0244(6) -0.0372(4) 0.062(2) Uani 1 1 d . . . H10I H 0.2013 1.0603 -0.0099 0.074 Uiso 1 1 calc R . . C108 C 0.19604(14) 0.9927(5) -0.1002(4) 0.0511(18) Uani 1 1 d . . . H10J H 0.2134 1.0056 -0.1165 0.061 Uiso 1 1 calc R . . C109 C 0.17796(14) 0.9412(5) -0.1414(4) 0.0497(17) Uani 1 1 d . . . H10K H 0.1829 0.9194 -0.1857 0.060 Uiso 1 1 calc R . . C110 C 0.15275(13) 0.9224(4) -0.1167(3) 0.0368(14) Uani 1 1 d . . . H11C H 0.1405 0.8871 -0.1444 0.044 Uiso 1 1 calc R . . O2 O 0.34028(7) 1.0778(3) 0.3557(2) 0.0310(8) Uani 1 1 d . . . Cl1J Cl 0.25177(9) 0.8401(3) 0.8644(3) 0.160(2) Uani 1 1 d D . . Cl2J Cl 0.24440(9) 0.9426(4) 0.74205(19) 0.164(2) Uani 1 1 d D . . C1J C 0.2633(4) 0.8561(10) 0.7796(6) 0.82(7) Uani 1 1 d D . . H1JA H 0.2602 0.8048 0.7499 0.985 Uiso 1 1 calc R . . H1JB H 0.2831 0.8691 0.7831 0.985 Uiso 1 1 calc R . . Cl1E Cl 0.52731(5) 1.26580(15) 0.53626(11) 0.0694(6) Uani 1 1 d . . . C1E C 0.5000 1.2034(6) 0.5000 0.047(2) Uani 1 2 d S . . H1EA H 0.5000 1.1432 0.5000 0.057 Uiso 1 2 calc SR . . Cl1A Cl 0.16174(11) 0.5892(5) 0.3348(4) 0.117(2) Uani 0.50 1 d PD . . Cl2A Cl 0.17280(12) 0.4232(6) 0.2768(5) 0.135(3) Uani 0.50 1 d PD . . C1A C 0.1687(3) 0.5292(7) 0.2636(8) 0.131(10) Uani 0.50 1 d PD . . H1AA H 0.1855 0.5514 0.2447 0.157 Uiso 0.50 1 calc PR . . H1AB H 0.1536 0.5374 0.2262 0.157 Uiso 0.50 1 calc PR . . 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 0.02240(19) 0.0292(2) 0.0329(2) 0.00144(17) 0.00314(16) -0.00407(17) O1 0.0211(18) 0.0251(19) 0.0275(19) -0.0015(15) 0.0016(14) 0.0000(16) N1 0.024(2) 0.023(2) 0.034(2) -0.0009(19) 0.0007(19) -0.0003(19) P1 0.0219(7) 0.0237(7) 0.0256(7) 0.0009(5) 0.0035(5) -0.0003(5) C1 0.024(3) 0.022(3) 0.025(3) -0.005(2) 0.007(2) -0.005(2) Cl1H 0.0441(10) 0.0632(12) 0.0528(10) 0.0106(8) 0.0042(8) -0.0100(8) Cl1I 0.0832(17) 0.110(2) 0.0620(13) 0.0066(13) -0.0036(11) 0.0015(14) Cl1C 0.0676(18) 0.108(2) 0.239(5) -0.085(3) -0.022(2) 0.0172(17) C1I 0.047(4) 0.105(7) 0.046(4) -0.020(4) 0.009(3) -0.016(4) C1H 0.051(5) 0.045(4) 0.085(6) 0.005(4) 0.010(4) -0.007(4) C1C 0.049(7) 0.56(4) 0.171(15) 0.25(2) -0.022(8) -0.023(14) Cl1F 0.0697(14) 0.0751(15) 0.0848(16) 0.0022(12) -0.0094(12) 0.0130(12) Cl1B 0.0880(18) 0.183(3) 0.0370(11) 0.0185(14) -0.0177(11) -0.072(2) Cl1G 0.121(3) 0.081(2) 0.151(3) -0.0125(19) 0.046(2) 0.0106(18) C1B 0.054(4) 0.055(5) 0.049(4) -0.020(3) 0.021(3) -0.023(4) C1F 0.080(7) 0.049(5) 0.104(7) 0.007(5) -0.021(5) 0.000(5) C1G 0.134(12) 0.096(10) 0.185(14) -0.022(9) 0.091(11) 0.024(8) Cl1D 0.236(7) 0.180(5) 0.243(6) 0.127(5) 0.044(5) 0.030(5) C1D 0.117(9) 0.067(6) 0.084(7) -0.005(5) -0.038(6) 0.019(6) Ag2 0.0266(2) 0.0364(3) 0.0474(3) 0.0090(2) -0.00052(19) -0.00817(19) N2 0.019(2) 0.030(3) 0.028(2) -0.0013(19) 0.0015(18) 0.0055(18) P2 0.0256(7) 0.0249(7) 0.0320(8) 0.0036(6) -0.0018(6) -0.0017(6) C2 0.036(3) 0.021(3) 0.041(3) 0.002(2) 0.007(3) 0.002(2) Cl2H 0.0623(12) 0.0669(13) 0.0531(11) 0.0063(9) 0.0118(9) -0.0087(10) Cl2I 0.0502(11) 0.114(2) 0.0759(14) -0.0554(14) 0.0209(10) -0.0204(12) Cl2C 0.105(2) 0.0845(19) 0.106(2) -0.0193(15) 0.0175(16) -0.0070(16) Cl2B 0.0526(11) 0.0679(12) 0.0449(10) -0.0021(8) 0.0064(8) 0.0102(9) Cl2F 0.0699(14) 0.0423(11) 0.122(2) -0.0083(11) -0.0080(13) 0.0003(10) Cl2G 0.116(2) 0.132(3) 0.0777(17) -0.0127(18) 0.0226(16) 0.006(2) Cl2D 0.120(3) 0.0588(19) 0.430(9) -0.056(3) -0.089(4) 0.018(2) Ag3 0.0281(2) 0.0301(2) 0.0359(2) -0.00060(18) -0.00026(17) -0.00304(18) P3 0.0272(8) 0.0254(7) 0.0330(8) -0.0010(6) 0.0022(6) 0.0007(6) N3 0.029(3) 0.040(3) 0.030(2) -0.010(2) 0.0018(19) -0.004(2) O3 0.020(2) 0.036(2) 0.056(3) -0.013(2) -0.0038(18) 0.0008(17) C3 0.048(4) 0.018(3) 0.033(3) -0.005(2) 0.007(3) -0.007(2) P4 0.0322(8) 0.0327(8) 0.0308(8) -0.0073(6) -0.0004(6) 0.0022(6) Ag4 0.0326(2) 0.0396(3) 0.0381(2) -0.0094(2) -0.00155(19) -0.0031(2) N4 0.050(5) 0.056(5) 0.127(8) -0.031(5) -0.010(5) -0.002(3) O4 0.032(2) 0.046(3) 0.055(3) -0.016(2) 0.000(2) -0.012(2) C4 0.042(4) 0.029(3) 0.033(3) -0.007(2) 0.006(3) -0.009(3) Ag5 0.0293(2) 0.0531(3) 0.0339(2) -0.0063(2) -0.00394(18) 0.0026(2) P5 0.0204(7) 0.0322(8) 0.0310(7) -0.0072(6) 0.0010(5) 0.0007(5) O5 0.031(2) 0.045(3) 0.037(2) -0.0049(19) -0.0047(18) 0.0024(19) N5 0.031(3) 0.038(3) 0.041(3) 0.006(2) -0.001(2) -0.010(2) C5 0.034(3) 0.029(3) 0.033(3) 0.000(2) 0.007(2) -0.002(2) N6 0.022(2) 0.029(3) 0.031(2) -0.0096(19) 0.0022(18) -0.0036(18) O6 0.042(3) 0.080(4) 0.107(5) -0.035(4) 0.007(3) -0.009(3) C6 0.019(3) 0.024(3) 0.027(3) -0.003(2) 0.006(2) -0.002(2) N7 0.022(2) 0.025(2) 0.048(3) 0.000(2) 0.000(2) -0.0056(19) O7 0.045(4) 0.173(10) 0.271(14) -0.109(10) 0.030(6) -0.004(5) C7 0.029(3) 0.021(3) 0.017(2) 0.0010(19) 0.0041(19) -0.004(2) N8 0.031(3) 0.036(3) 0.034(3) -0.006(2) -0.005(2) 0.006(2) O8 0.035(3) 0.079(4) 0.098(5) 0.031(4) -0.024(3) -0.014(3) C8 0.026(3) 0.019(3) 0.037(3) -0.001(2) -0.002(2) 0.001(2) O9 0.038(3) 0.088(4) 0.057(3) 0.045(3) -0.017(2) -0.020(3) N9 0.022(2) 0.037(3) 0.021(2) -0.0008(19) 0.0010(17) -0.0010(19) C9 0.037(3) 0.041(4) 0.033(3) -0.009(3) 0.000(3) 0.004(3) N10 0.030(3) 0.043(3) 0.035(3) -0.008(2) -0.009(2) 0.005(2) O10 0.050(3) 0.087(4) 0.047(3) 0.020(3) -0.018(2) -0.022(3) C10 0.064(5) 0.045(4) 0.045(4) -0.014(3) -0.004(3) 0.015(4) O11 0.097(5) 0.088(5) 0.090(5) 0.032(4) -0.017(4) -0.061(4) C11 0.064(5) 0.050(5) 0.062(5) -0.026(4) -0.010(4) 0.031(4) O12 0.0239(19) 0.036(2) 0.0259(18) 0.0003(17) 0.0008(14) -0.0084(17) C12 0.042(4) 0.039(4) 0.045(4) -0.003(3) -0.003(3) 0.021(3) O13 0.025(2) 0.033(2) 0.042(2) -0.0001(18) 0.0035(17) -0.0010(18) C13 0.030(3) 0.030(3) 0.031(3) -0.005(2) 0.000(2) 0.011(2) O14 0.043(3) 0.062(3) 0.034(2) -0.003(2) -0.0051(19) 0.012(2) C14 0.031(3) 0.025(3) 0.025(3) 0.003(2) 0.004(2) 0.005(2) O15 0.034(2) 0.037(2) 0.035(2) 0.0011(19) 0.0020(17) 0.0062(19) C15 0.024(3) 0.022(3) 0.033(3) 0.003(2) 0.002(2) -0.005(2) O16 0.043(3) 0.052(3) 0.042(2) 0.007(2) -0.002(2) -0.016(2) C16 0.033(3) 0.028(3) 0.041(3) -0.007(2) -0.001(3) -0.002(2) O17 0.028(2) 0.030(2) 0.0270(19) 0.0028(16) -0.0013(15) -0.0008(17) C17 0.039(3) 0.033(3) 0.052(4) -0.005(3) 0.012(3) 0.005(3) O18 0.042(3) 0.041(3) 0.060(3) -0.021(2) -0.014(2) 0.004(2) C18 0.051(4) 0.032(3) 0.038(3) -0.010(3) 0.004(3) -0.001(3) O19 0.049(3) 0.050(3) 0.072(4) -0.013(3) -0.017(3) -0.006(2) C19 0.031(3) 0.037(3) 0.034(3) 0.005(3) -0.006(2) -0.002(3) O20 0.046(3) 0.055(3) 0.065(3) -0.007(2) -0.008(2) 0.015(2) C20 0.031(3) 0.018(3) 0.032(3) 0.001(2) 0.003(2) -0.002(2) C21 0.024(3) 0.026(3) 0.025(3) -0.001(2) 0.004(2) 0.000(2) C22 0.022(3) 0.035(3) 0.032(3) -0.004(2) 0.000(2) 0.000(2) C23 0.018(3) 0.048(4) 0.038(3) 0.004(3) 0.003(2) -0.003(3) C24 0.028(3) 0.040(3) 0.031(3) -0.001(3) 0.008(2) 0.007(3) C25 0.038(3) 0.031(3) 0.036(3) -0.005(2) 0.002(3) 0.003(3) C26 0.025(3) 0.026(3) 0.026(3) 0.004(2) -0.001(2) -0.003(2) C27 0.027(3) 0.028(3) 0.031(3) 0.004(2) -0.002(2) -0.002(2) C28 0.030(3) 0.033(3) 0.036(3) 0.004(2) 0.002(2) 0.003(2) C29 0.038(4) 0.049(4) 0.044(4) 0.021(3) 0.006(3) 0.000(3) C30 0.051(4) 0.042(4) 0.058(4) 0.023(3) -0.001(3) 0.005(3) C31 0.046(4) 0.060(5) 0.054(4) 0.021(4) 0.014(3) 0.026(4) C32 0.041(4) 0.052(4) 0.051(4) 0.021(3) 0.013(3) 0.019(3) C33 0.025(3) 0.032(3) 0.031(3) 0.005(2) 0.000(2) -0.001(2) C34 0.034(3) 0.028(3) 0.053(4) 0.000(3) 0.006(3) 0.004(3) C35 0.050(4) 0.033(4) 0.056(4) 0.000(3) 0.005(3) 0.010(3) C36 0.056(4) 0.028(3) 0.045(4) -0.002(3) -0.004(3) -0.005(3) C37 0.045(4) 0.032(3) 0.042(4) 0.006(3) 0.003(3) -0.010(3) C38 0.033(3) 0.026(3) 0.032(3) 0.000(2) -0.001(2) -0.004(2) C39 0.034(3) 0.030(3) 0.032(3) 0.007(2) -0.005(2) 0.005(2) C40 0.036(4) 0.058(5) 0.047(4) 0.007(3) -0.008(3) -0.012(3) C41 0.054(5) 0.064(5) 0.050(4) 0.004(4) -0.022(4) -0.001(4) C42 0.057(5) 0.064(5) 0.032(4) 0.014(3) -0.014(3) 0.011(4) C43 0.070(5) 0.054(5) 0.038(4) 0.015(3) 0.007(3) 0.007(4) C44 0.049(4) 0.038(4) 0.047(4) 0.001(3) -0.001(3) -0.004(3) C45 0.037(3) 0.025(3) 0.034(3) 0.003(2) 0.005(2) -0.002(2) C46 0.035(3) 0.049(4) 0.030(3) -0.008(3) 0.008(2) 0.005(3) C47 0.049(4) 0.056(4) 0.033(3) -0.009(3) 0.010(3) -0.002(3) C48 0.047(4) 0.043(4) 0.037(3) 0.004(3) 0.000(3) -0.006(3) C49 0.034(3) 0.039(3) 0.029(3) -0.002(2) -0.004(2) -0.002(2) C50 0.027(3) 0.030(3) 0.035(3) -0.006(2) 0.005(2) -0.006(2) C51 0.026(3) 0.023(3) 0.032(3) 0.006(2) -0.002(2) 0.001(2) C52 0.033(3) 0.039(3) 0.027(3) 0.001(2) 0.003(2) -0.008(3) C53 0.043(4) 0.038(4) 0.046(4) 0.008(3) -0.001(3) 0.008(3) C54 0.056(4) 0.054(4) 0.039(4) 0.007(3) 0.015(3) -0.013(4) C55 0.056(4) 0.048(4) 0.049(4) 0.009(3) 0.024(3) -0.004(3) C56 0.045(4) 0.037(4) 0.058(4) 0.001(3) 0.021(3) 0.001(3) C57 0.023(3) 0.028(3) 0.049(4) 0.005(2) 0.011(2) -0.002(2) C58 0.027(3) 0.027(3) 0.034(3) -0.007(2) 0.006(2) 0.000(2) C59 0.032(3) 0.034(3) 0.037(3) -0.010(3) 0.002(2) -0.005(3) C60 0.046(4) 0.046(4) 0.045(4) 0.000(3) 0.013(3) -0.004(3) C61 0.046(4) 0.051(4) 0.056(4) 0.011(3) 0.012(3) -0.013(3) C62 0.067(5) 0.053(5) 0.051(4) 0.010(4) 0.008(4) -0.012(4) C63 0.062(5) 0.048(4) 0.034(4) 0.008(3) 0.000(3) -0.005(3) C64 0.042(4) 0.035(3) 0.028(3) 0.000(2) -0.003(3) -0.002(3) C65 0.042(4) 0.036(3) 0.038(3) 0.000(3) 0.010(3) 0.008(3) C66 0.052(5) 0.035(4) 0.085(6) -0.019(4) 0.012(4) 0.004(3) C67 0.098(8) 0.049(5) 0.079(6) -0.022(4) 0.014(5) 0.030(5) C68 0.064(6) 0.067(6) 0.059(5) 0.001(4) 0.014(4) 0.034(4) C69 0.040(4) 0.078(6) 0.071(5) -0.002(4) 0.013(4) 0.023(4) C70 0.045(4) 0.041(4) 0.068(5) 0.000(3) 0.017(4) 0.009(3) C71 0.033(3) 0.024(3) 0.050(4) 0.009(3) 0.002(3) -0.005(2) C72 0.042(4) 0.032(4) 0.059(4) 0.006(3) -0.008(3) -0.014(3) C73 0.046(4) 0.035(4) 0.089(6) 0.015(4) -0.004(4) -0.011(3) C74 0.044(4) 0.037(4) 0.091(6) 0.028(4) 0.011(4) 0.001(3) C75 0.053(4) 0.045(4) 0.055(4) 0.022(3) 0.011(3) 0.006(3) C76 0.045(4) 0.033(3) 0.044(4) 0.004(3) 0.012(3) 0.001(3) C77 0.050(4) 0.035(3) 0.030(3) -0.007(3) 0.000(3) 0.015(3) C78 0.079(6) 0.040(4) 0.042(4) -0.009(3) -0.018(4) 0.012(4) C79 0.090(7) 0.056(5) 0.058(5) -0.015(4) -0.016(4) 0.029(5) C80 0.098(8) 0.081(7) 0.098(8) -0.014(6) -0.041(6) 0.048(6) C81 0.102(8) 0.070(7) 0.117(9) -0.017(6) -0.071(7) 0.033(6) C82 0.081(6) 0.053(5) 0.091(7) -0.010(5) -0.040(5) 0.013(5) C83 0.039(3) 0.029(3) 0.026(3) -0.012(2) 0.003(2) 0.011(2) C84 0.040(4) 0.037(3) 0.034(3) -0.007(3) -0.006(3) 0.009(3) C85 0.046(4) 0.037(4) 0.036(3) -0.011(3) -0.003(3) 0.010(3) C86 0.066(5) 0.048(4) 0.028(3) -0.006(3) -0.005(3) 0.030(4) C87 0.047(4) 0.046(4) 0.033(3) 0.005(3) 0.010(3) 0.012(3) C88 0.037(3) 0.033(3) 0.047(4) -0.006(3) 0.004(3) 0.006(3) C89 0.029(3) 0.033(3) 0.024(3) -0.003(2) -0.002(2) -0.002(2) C90 0.028(3) 0.041(4) 0.042(3) -0.003(3) 0.004(2) -0.007(3) C91 0.049(4) 0.032(3) 0.055(4) 0.012(3) 0.018(3) 0.000(3) C92 0.042(4) 0.033(3) 0.049(4) 0.005(3) 0.003(3) 0.003(3) C93 0.019(3) 0.040(4) 0.043(3) -0.003(3) -0.001(2) -0.002(2) C94 0.024(3) 0.031(3) 0.021(3) -0.008(2) 0.000(2) 0.000(2) C95 0.021(3) 0.027(3) 0.025(3) -0.002(2) 0.000(2) 0.007(2) C96 0.023(3) 0.028(3) 0.026(3) -0.001(2) -0.001(2) 0.003(2) C97 0.029(3) 0.034(3) 0.029(3) -0.003(2) 0.000(2) 0.003(2) C98 0.043(4) 0.028(3) 0.050(4) -0.003(3) 0.008(3) 0.006(3) C99 0.021(3) 0.034(3) 0.038(3) -0.008(2) 0.006(2) 0.001(2) C100 0.028(3) 0.036(3) 0.040(3) -0.005(3) 0.006(2) 0.001(3) C101 0.038(4) 0.048(4) 0.050(4) -0.010(3) 0.009(3) 0.007(3) C102 0.041(4) 0.036(4) 0.048(4) -0.016(3) 0.007(3) 0.004(3) C103 0.034(3) 0.048(4) 0.038(3) -0.018(3) 0.005(3) -0.001(3) C104 0.030(3) 0.040(3) 0.025(3) -0.005(2) -0.001(2) -0.006(3) C105 0.020(3) 0.036(3) 0.042(3) -0.009(3) 0.000(2) -0.003(2) C106 0.033(4) 0.083(6) 0.057(4) -0.038(4) 0.002(3) -0.015(4) C107 0.029(4) 0.085(6) 0.073(5) -0.034(5) 0.014(3) -0.021(4) C108 0.025(3) 0.055(4) 0.075(5) -0.005(4) 0.008(3) 0.001(3) C109 0.042(4) 0.054(4) 0.055(4) -0.017(3) 0.016(3) 0.001(3) C110 0.037(3) 0.028(3) 0.045(3) -0.010(3) 0.007(3) -0.006(2) O2 0.0223(19) 0.030(2) 0.041(2) -0.0043(18) 0.0012(16) 0.0037(16) Cl1J 0.134(3) 0.174(4) 0.182(4) 0.089(3) 0.077(3) 0.086(3) Cl2J 0.147(4) 0.262(6) 0.086(2) 0.064(3) 0.020(2) 0.020(4) C1J 1.98(18) 0.128(18) 0.25(3) -0.13(2) -0.60(7) 0.35(5) Cl1E 0.0782(15) 0.0731(14) 0.0575(12) -0.0071(10) 0.0086(10) -0.0170(11) C1E 0.059(6) 0.036(5) 0.048(6) 0.000 0.014(5) 0.000 Cl1A 0.058(3) 0.139(6) 0.156(6) -0.038(5) 0.024(3) -0.037(3) Cl2A 0.061(3) 0.172(8) 0.179(7) 0.017(6) 0.054(4) -0.024(4) C1A 0.023(9) 0.12(2) 0.25(3) 0.00(2) -0.019(13) -0.027(11) _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 O1 2.270(4) 2_656 ? Ag1 P1 2.3420(14) . ? Ag1 O3 2.462(4) . ? Ag1 Ag1 3.1387(8) 2_656 ? O1 C7 1.254(6) . ? O1 Ag1 2.270(4) 2_656 ? N1 C7 1.309(7) . ? N1 C8 1.455(7) . ? N1 H1A 0.8800 . ? P1 C21 1.815(6) . ? P1 C27 1.831(6) . ? P1 C1 1.849(5) . ? C1 C6 1.385(8) . ? C1 C2 1.399(8) . ? Cl1H C1H 1.769(8) . ? Cl1H Ag5 2.7961(19) . ? Cl1I C1I 1.719(10) . ? Cl1C C1C 1.775(9) . ? C1I Cl2I 1.789(8) . ? C1I H1IA 0.9900 . ? C1I H1IB 0.9900 . ? C1H Cl2H 1.760(9) . ? C1H H1HA 0.9900 . ? C1H H1HB 0.9900 . ? C1C Cl2C 1.722(8) . ? C1C H1CA 0.9900 . ? C1C H1CB 0.9900 . ? Cl1F C1F 1.786(11) . ? Cl1B C1B 1.739(8) . ? Cl1G C1G 1.697(12) . ? C1B Cl2B 1.786(8) . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C1F Cl2F 1.758(10) . ? C1F H1FA 0.9900 . ? C1F H1FB 0.9900 . ? C1G Cl2G 1.779(16) . ? C1G H1GA 0.9900 . ? C1G H1GB 0.9900 . ? Cl1D C1D 1.665(11) . ? C1D Cl2D 1.694(12) . ? C1D H1DA 0.9900 . ? C1D H1DB 0.9900 . ? Ag2 O12 2.277(4) . ? Ag2 P2 2.3569(15) . ? Ag2 O6 2.443(6) . ? Ag2 Ag3 3.0849(7) . ? N2 C14 1.317(7) . ? N2 C13 1.475(7) . ? N2 H2B 0.8800 . ? P2 C39 1.816(6) . ? P2 C33 1.826(6) . ? P2 C20 1.838(6) . ? C2 C3 1.390(9) . ? C2 H2A 0.9500 . ? Cl2I Ag3 2.868(2) . ? Ag3 O2 2.329(4) . ? Ag3 P3 2.3677(16) . ? Ag3 O9 2.370(5) . ? P3 C65 1.822(6) . ? P3 C71 1.830(6) . ? P3 C45 1.830(6) . ? N3 O4 1.236(7) . ? N3 O3 1.247(6) . ? N3 O5 1.268(7) . ? C3 C4 1.379(9) . ? C3 H3A 0.9500 . ? P4 C77 1.812(6) . ? P4 C64 1.843(7) . ? P4 C83 1.847(6) . ? P4 Ag4 2.3773(17) . ? Ag4 O17 2.335(4) . ? Ag4 O14 2.510(5) . ? Ag4 Ag5 3.1882(7) . ? N4 O6 1.230(10) . ? N4 O7 1.238(11) . ? N4 O8 1.246(11) . ? C4 C5 1.405(9) . ? C4 H4A 0.9500 . ? Ag5 P5 2.3799(16) . ? Ag5 O13 2.401(4) . ? Ag5 O18 2.403(5) . ? P5 C99 1.820(6) . ? P5 C105 1.821(6) . ? P5 C89 1.843(6) . ? N5 O11 1.215(7) . ? N5 O9 1.224(7) . ? N5 O10 1.244(7) . ? C5 C6 1.368(8) . ? C5 H5A 0.9500 . ? N6 C51 1.312(7) . ? N6 C52 1.474(7) . ? N6 H6A 0.8800 . ? C6 C7 1.516(8) . ? N7 C58 1.306(8) . ? N7 C57 1.479(7) . ? N7 H7A 0.8800 . ? N8 O16 1.220(7) . ? N8 O14 1.253(6) . ? N8 O15 1.266(7) . ? C8 C9 1.526(8) . ? C8 C13 1.538(8) . ? C8 H8A 1.0000 . ? N9 C95 1.315(7) . ? N9 C96 1.440(7) . ? N9 H9C 0.8800 . ? C9 C10 1.552(10) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? N10 O19 1.219(7) . ? N10 O20 1.224(7) . ? N10 O18 1.266(7) . ? C10 C11 1.503(11) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.548(10) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? O12 C51 1.248(7) . ? C12 C13 1.533(9) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? O13 C58 1.249(7) . ? C13 H13A 1.0000 . ? C14 O2 1.256(6) . ? C14 C15 1.500(8) . ? C15 C16 1.393(8) . ? C15 C20 1.419(8) . ? C16 C17 1.392(9) . ? C16 H16A 0.9500 . ? O17 C95 1.262(6) . ? C17 C18 1.362(10) . ? C17 H17A 0.9500 . ? C18 C19 1.416(9) . ? C18 H18A 0.9500 . ? C19 C20 1.386(8) . ? C19 H19A 0.9500 . ? C21 C26 1.384(8) . ? C21 C22 1.400(8) . ? C22 C23 1.387(8) . ? C22 H22A 0.9500 . ? C23 C24 1.383(9) . ? C23 H23A 0.9500 . ? C24 C25 1.381(9) . ? C24 H24A 0.9500 . ? C25 C26 1.421(8) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 C28 1.366(8) . ? C27 C32 1.395(9) . ? C28 C29 1.379(9) . ? C28 H28A 0.9500 . ? C29 C30 1.378(10) . ? C29 H29A 0.9500 . ? C30 C31 1.404(10) . ? C30 H30A 0.9500 . ? C31 C32 1.382(10) . ? C31 H31A 0.9500 . ? C32 H32A 0.9500 . ? C33 C38 1.384(8) . ? C33 C34 1.406(9) . ? C34 C35 1.404(10) . ? C34 H34A 0.9500 . ? C35 C36 1.366(10) . ? C35 H35A 0.9500 . ? C36 C37 1.404(10) . ? C36 H36A 0.9500 . ? C37 C38 1.388(9) . ? C37 H37A 0.9500 . ? C38 H38A 0.9500 . ? C39 C40 1.380(9) . ? C39 C44 1.423(9) . ? C40 C41 1.418(10) . ? C40 H40A 0.9500 . ? C41 C42 1.366(12) . ? C41 H41A 0.9500 . ? C42 C43 1.361(11) . ? C42 H42A 0.9500 . ? C43 C44 1.341(10) . ? C43 H43A 0.9500 . ? C44 H44A 0.9500 . ? C45 C46 1.387(8) . ? C45 C50 1.419(8) . ? C46 C47 1.402(10) . ? C46 H46A 0.9500 . ? C47 C48 1.362(10) . ? C47 H47A 0.9500 . ? C48 C49 1.389(9) . ? C48 H48A 0.9500 . ? C49 C50 1.394(8) . ? C49 H49A 0.9500 . ? C50 C51 1.472(8) . ? C52 C57 1.506(8) . ? C52 C53 1.524(9) . ? C52 H52A 1.0000 . ? C53 C54 1.500(9) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.545(11) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.526(9) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.526(9) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 H57A 1.0000 . ? C58 C59 1.488(9) . ? C59 C60 1.376(9) . ? C59 C64 1.426(9) . ? C60 C61 1.354(10) . ? C60 H60A 0.9500 . ? C61 C62 1.365(11) . ? C61 H61A 0.9500 . ? C62 C63 1.409(11) . ? C62 H62A 0.9500 . ? C63 C64 1.383(9) . ? C63 H63A 0.9500 . ? C65 C70 1.407(10) . ? C65 C66 1.400(10) . ? C66 C67 1.404(11) . ? C66 H66A 0.9500 . ? C67 C68 1.392(14) . ? C67 H67A 0.9500 . ? C68 C69 1.359(13) . ? C68 H68A 0.9500 . ? C69 C70 1.390(10) . ? C69 H69A 0.9500 . ? C70 H70A 0.9500 . ? C71 C76 1.389(9) . ? C71 C72 1.392(9) . ? C72 C73 1.406(10) . ? C72 H72A 0.9500 . ? C73 C74 1.350(12) . ? C73 H73A 0.9500 . ? C74 C75 1.376(12) . ? C74 H74A 0.9500 . ? C75 C76 1.401(10) . ? C75 H75A 0.9500 . ? C76 H76A 0.9500 . ? C77 C82 1.399(11) . ? C77 C78 1.403(10) . ? C78 C79 1.371(11) . ? C78 H78A 0.9500 . ? C79 C80 1.351(13) . ? C79 H79A 0.9500 . ? C80 C81 1.410(15) . ? C80 H80A 0.9500 . ? C81 C82 1.368(13) . ? C81 H81A 0.9500 . ? C82 H82A 0.9500 . ? C83 C88 1.363(9) . ? C83 C84 1.393(9) . ? C84 C85 1.387(9) . ? C84 H84A 0.9500 . ? C85 C86 1.414(11) . ? C85 H85A 0.9500 . ? C86 C87 1.366(11) . ? C86 H86A 0.9500 . ? C87 C88 1.411(9) . ? C87 H87A 0.9500 . ? C88 H88A 0.9500 . ? C89 C90 1.396(9) . ? C89 C94 1.424(8) . ? C90 C91 1.361(10) . ? C90 H90A 0.9500 . ? C91 C92 1.391(10) . ? C91 H91A 0.9500 . ? C92 C93 1.390(9) . ? C92 H92A 0.9500 . ? C93 C94 1.376(8) . ? C93 H93A 0.9500 . ? C94 C95 1.488(8) . ? C96 C96 1.547(10) 2 ? C96 C97 1.553(8) . ? C96 H96 1.0000 . ? C97 C98 1.544(9) . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C98 C98 1.535(14) 2 ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C99 C100 1.383(9) . ? C99 C104 1.408(8) . ? C100 C101 1.366(9) . ? C100 H10C 0.9500 . ? C101 C102 1.394(10) . ? C101 H10D 0.9500 . ? C102 C103 1.372(10) . ? C102 H10E 0.9500 . ? C103 C104 1.378(9) . ? C103 H10F 0.9500 . ? C104 H10G 0.9500 . ? C105 C110 1.378(8) . ? C105 C106 1.403(9) . ? C106 C107 1.373(10) . ? C106 H10H 0.9500 . ? C107 C108 1.356(11) . ? C107 H10I 0.9500 . ? C108 C109 1.396(10) . ? C108 H10J 0.9500 . ? C109 C110 1.386(9) . ? C109 H10K 0.9500 . ? C110 H11C 0.9500 . ? Cl1J C1J 1.752(10) . ? Cl2J C1J 1.770(9) . ? C1J H1JA 0.9900 . ? C1J H1JB 0.9900 . ? Cl1E C1E 1.762(6) . ? C1E Cl1E 1.762(6) 2_656 ? C1E H1EA 0.9500 . ? Cl1A C1A 1.698(10) . ? Cl2A C1A 1.701(10) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? 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 O1 Ag1 P1 151.48(10) 2_656 . ? O1 Ag1 O3 83.64(14) 2_656 . ? P1 Ag1 O3 122.76(11) . . ? O1 Ag1 Ag1 64.56(9) 2_656 2_656 ? P1 Ag1 Ag1 90.57(4) . 2_656 ? O3 Ag1 Ag1 120.04(11) . 2_656 ? C7 O1 Ag1 112.0(3) . 2_656 ? C7 N1 C8 122.2(5) . . ? C7 N1 H1A 118.9 . . ? C8 N1 H1A 118.9 . . ? C21 P1 C27 105.3(3) . . ? C21 P1 C1 104.4(2) . . ? C27 P1 C1 104.6(3) . . ? C21 P1 Ag1 111.42(19) . . ? C27 P1 Ag1 112.86(19) . . ? C1 P1 Ag1 117.25(17) . . ? C6 C1 C2 118.9(5) . . ? C6 C1 P1 121.8(4) . . ? C2 C1 P1 119.3(5) . . ? C1H Cl1H Ag5 107.0(3) . . ? Cl1I C1I Cl2I 111.4(5) . . ? Cl1I C1I H1IA 109.3 . . ? Cl2I C1I H1IA 109.3 . . ? Cl1I C1I H1IB 109.3 . . ? Cl2I C1I H1IB 109.3 . . ? H1IA C1I H1IB 108.0 . . ? Cl2H C1H Cl1H 112.4(5) . . ? Cl2H C1H H1HA 109.1 . . ? Cl1H C1H H1HA 109.1 . . ? Cl2H C1H H1HB 109.1 . . ? Cl1H C1H H1HB 109.1 . . ? H1HA C1H H1HB 107.9 . . ? Cl2C C1C Cl1C 109.9(5) . . ? Cl2C C1C H1CA 109.7 . . ? Cl1C C1C H1CA 109.7 . . ? Cl2C C1C H1CB 109.7 . . ? Cl1C C1C H1CB 109.7 . . ? H1CA C1C H1CB 108.2 . . ? Cl1B C1B Cl2B 109.6(4) . . ? Cl1B C1B H1BA 109.8 . . ? Cl2B C1B H1BA 109.8 . . ? Cl1B C1B H1BB 109.8 . . ? Cl2B C1B H1BB 109.8 . . ? H1BA C1B H1BB 108.2 . . ? Cl2F C1F Cl1F 109.6(5) . . ? Cl2F C1F H1FA 109.7 . . ? Cl1F C1F H1FA 109.7 . . ? Cl2F C1F H1FB 109.7 . . ? Cl1F C1F H1FB 109.7 . . ? H1FA C1F H1FB 108.2 . . ? Cl1G C1G Cl2G 110.3(8) . . ? Cl1G C1G H1GA 109.6 . . ? Cl2G C1G H1GA 109.6 . . ? Cl1G C1G H1GB 109.6 . . ? Cl2G C1G H1GB 109.6 . . ? H1GA C1G H1GB 108.1 . . ? Cl1D C1D Cl2D 112.4(7) . . ? Cl1D C1D H1DA 109.1 . . ? Cl2D C1D H1DA 109.1 . . ? Cl1D C1D H1DB 109.1 . . ? Cl2D C1D H1DB 109.1 . . ? H1DA C1D H1DB 107.9 . . ? O12 Ag2 P2 145.05(11) . . ? O12 Ag2 O6 86.62(19) . . ? P2 Ag2 O6 128.25(16) . . ? O12 Ag2 Ag3 71.68(10) . . ? P2 Ag2 Ag3 89.11(4) . . ? O6 Ag2 Ag3 113.96(18) . . ? C14 N2 C13 120.5(5) . . ? C14 N2 H2B 119.8 . . ? C13 N2 H2B 119.8 . . ? C39 P2 C33 104.9(3) . . ? C39 P2 C20 103.0(3) . . ? C33 P2 C20 105.7(3) . . ? C39 P2 Ag2 110.1(2) . . ? C33 P2 Ag2 111.66(19) . . ? C20 P2 Ag2 120.15(18) . . ? C3 C2 C1 120.8(6) . . ? C3 C2 H2A 119.6 . . ? C1 C2 H2A 119.6 . . ? C1I Cl2I Ag3 113.3(3) . . ? O2 Ag3 P3 145.36(11) . . ? O2 Ag3 O9 75.97(16) . . ? P3 Ag3 O9 126.51(16) . . ? O2 Ag3 Cl2I 78.52(11) . . ? P3 Ag3 Cl2I 123.41(6) . . ? O9 Ag3 Cl2I 87.43(17) . . ? O2 Ag3 Ag2 70.75(9) . . ? P3 Ag3 Ag2 89.30(4) . . ? O9 Ag3 Ag2 144.00(15) . . ? Cl2I Ag3 Ag2 73.04(6) . . ? C65 P3 C71 105.3(3) . . ? C65 P3 C45 103.7(3) . . ? C71 P3 C45 104.2(3) . . ? C65 P3 Ag3 106.9(2) . . ? C71 P3 Ag3 114.3(2) . . ? C45 P3 Ag3 120.94(19) . . ? O4 N3 O3 120.7(5) . . ? O4 N3 O5 120.2(5) . . ? O3 N3 O5 119.1(5) . . ? N3 O3 Ag1 98.0(3) . . ? C2 C3 C4 119.4(5) . . ? C2 C3 H3A 120.3 . . ? C4 C3 H3A 120.3 . . ? C77 P4 C64 103.4(3) . . ? C77 P4 C83 104.5(3) . . ? C64 P4 C83 102.1(3) . . ? C77 P4 Ag4 111.2(2) . . ? C64 P4 Ag4 122.1(2) . . ? C83 P4 Ag4 111.9(2) . . ? O17 Ag4 P4 152.54(10) . . ? O17 Ag4 O14 80.29(15) . . ? P4 Ag4 O14 126.81(12) . . ? O17 Ag4 Ag5 70.02(10) . . ? P4 Ag4 Ag5 97.97(4) . . ? O14 Ag4 Ag5 114.72(12) . . ? O6 N4 O7 122.5(11) . . ? O6 N4 O8 117.3(8) . . ? O7 N4 O8 120.2(9) . . ? C3 C4 C5 119.9(6) . . ? C3 C4 H4A 120.0 . . ? C5 C4 H4A 120.0 . . ? P5 Ag5 O13 124.65(11) . . ? P5 Ag5 O18 125.93(14) . . ? O13 Ag5 O18 80.71(15) . . ? P5 Ag5 Cl1H 135.50(6) . . ? O13 Ag5 Cl1H 72.90(11) . . ? O18 Ag5 Cl1H 95.22(14) . . ? P5 Ag5 Ag4 83.33(4) . . ? O13 Ag5 Ag4 63.82(10) . . ? O18 Ag5 Ag4 143.73(11) . . ? Cl1H Ag5 Ag4 68.34(4) . . ? C99 P5 C105 104.1(3) . . ? C99 P5 C89 103.7(3) . . ? C105 P5 C89 104.2(3) . . ? C99 P5 Ag5 115.8(2) . . ? C105 P5 Ag5 105.09(19) . . ? C89 P5 Ag5 122.16(18) . . ? O11 N5 O9 120.9(6) . . ? O11 N5 O10 122.1(6) . . ? O9 N5 O10 117.0(5) . . ? C6 C5 C4 120.2(6) . . ? C6 C5 H5A 119.9 . . ? C4 C5 H5A 119.9 . . ? C51 N6 C52 123.0(5) . . ? C51 N6 H6A 118.5 . . ? C52 N6 H6A 118.5 . . ? N4 O6 Ag2 101.3(6) . . ? C5 C6 C1 120.8(5) . . ? C5 C6 C7 118.1(5) . . ? C1 C6 C7 121.1(5) . . ? C58 N7 C57 120.9(5) . . ? C58 N7 H7A 119.5 . . ? C57 N7 H7A 119.5 . . ? O1 C7 N1 122.0(5) . . ? O1 C7 C6 120.4(5) . . ? N1 C7 C6 117.6(5) . . ? O16 N8 O14 122.0(6) . . ? O16 N8 O15 120.2(5) . . ? O14 N8 O15 117.8(5) . . ? N1 C8 C9 110.6(5) . . ? N1 C8 C13 109.8(5) . . ? C9 C8 C13 109.6(5) . . ? N1 C8 H8A 109.0 . . ? C9 C8 H8A 109.0 . . ? C13 C8 H8A 109.0 . . ? N5 O9 Ag3 113.7(4) . . ? C95 N9 C96 123.4(5) . . ? C95 N9 H9C 118.3 . . ? C96 N9 H9C 118.3 . . ? C8 C9 C10 111.6(6) . . ? C8 C9 H9A 109.3 . . ? C10 C9 H9A 109.3 . . ? C8 C9 H9B 109.3 . . ? C10 C9 H9B 109.3 . . ? H9A C9 H9B 108.0 . . ? O19 N10 O20 124.4(6) . . ? O19 N10 O18 116.7(5) . . ? O20 N10 O18 118.9(5) . . ? C11 C10 C9 110.5(6) . . ? C11 C10 H10A 109.6 . . ? C9 C10 H10A 109.6 . . ? C11 C10 H10B 109.6 . . ? C9 C10 H10B 109.6 . . ? H10A C10 H10B 108.1 . . ? C10 C11 C12 111.4(6) . . ? C10 C11 H11A 109.3 . . ? C12 C11 H11A 109.3 . . ? C10 C11 H11B 109.3 . . ? C12 C11 H11B 109.3 . . ? H11A C11 H11B 108.0 . . ? C51 O12 Ag2 116.0(3) . . ? C13 C12 C11 110.3(6) . . ? C13 C12 H12A 109.6 . . ? C11 C12 H12A 109.6 . . ? C13 C12 H12B 109.6 . . ? C11 C12 H12B 109.6 . . ? H12A C12 H12B 108.1 . . ? C58 O13 Ag5 124.7(3) . . ? N2 C13 C12 109.7(5) . . ? N2 C13 C8 110.2(4) . . ? C12 C13 C8 110.2(5) . . ? N2 C13 H13A 108.9 . . ? C12 C13 H13A 108.9 . . ? C8 C13 H13A 108.9 . . ? N8 O14 Ag4 97.8(4) . . ? O2 C14 N2 123.0(5) . . ? O2 C14 C15 118.8(5) . . ? N2 C14 C15 118.2(5) . . ? C16 C15 C20 119.7(5) . . ? C16 C15 C14 120.7(5) . . ? C20 C15 C14 119.4(5) . . ? C17 C16 C15 120.7(6) . . ? C17 C16 H16A 119.7 . . ? C15 C16 H16A 119.7 . . ? C95 O17 Ag4 111.1(3) . . ? C18 C17 C16 120.4(6) . . ? C18 C17 H17A 119.8 . . ? C16 C17 H17A 119.8 . . ? N10 O18 Ag5 104.2(3) . . ? C17 C18 C19 119.7(6) . . ? C17 C18 H18A 120.1 . . ? C19 C18 H18A 120.1 . . ? C20 C19 C18 121.0(6) . . ? C20 C19 H19A 119.5 . . ? C18 C19 H19A 119.5 . . ? C19 C20 C15 118.4(5) . . ? C19 C20 P2 118.8(4) . . ? C15 C20 P2 122.7(4) . . ? C26 C21 C22 120.2(5) . . ? C26 C21 P1 118.3(4) . . ? C22 C21 P1 121.5(4) . . ? C23 C22 C21 120.6(5) . . ? C23 C22 H22A 119.7 . . ? C21 C22 H22A 119.7 . . ? C24 C23 C22 119.8(5) . . ? C24 C23 H23A 120.1 . . ? C22 C23 H23A 120.1 . . ? C25 C24 C23 120.2(5) . . ? C25 C24 H24A 119.9 . . ? C23 C24 H24A 119.9 . . ? C24 C25 C26 120.7(6) . . ? C24 C25 H25A 119.7 . . ? C26 C25 H25A 119.7 . . ? C21 C26 C25 118.5(5) . . ? C21 C26 H26A 120.7 . . ? C25 C26 H26A 120.7 . . ? C28 C27 C32 119.0(6) . . ? C28 C27 P1 124.3(5) . . ? C32 C27 P1 116.7(5) . . ? C27 C28 C29 121.2(6) . . ? C27 C28 H28A 119.4 . . ? C29 C28 H28A 119.4 . . ? C28 C29 C30 120.1(6) . . ? C28 C29 H29A 120.0 . . ? C30 C29 H29A 120.0 . . ? C29 C30 C31 119.8(6) . . ? C29 C30 H30A 120.1 . . ? C31 C30 H30A 120.1 . . ? C32 C31 C30 119.0(7) . . ? C32 C31 H31A 120.5 . . ? C30 C31 H31A 120.5 . . ? C31 C32 C27 120.9(6) . . ? C31 C32 H32A 119.6 . . ? C27 C32 H32A 119.6 . . ? C38 C33 C34 119.3(6) . . ? C38 C33 P2 123.5(5) . . ? C34 C33 P2 117.2(4) . . ? C35 C34 C33 120.3(6) . . ? C35 C34 H34A 119.8 . . ? C33 C34 H34A 119.8 . . ? C36 C35 C34 119.6(6) . . ? C36 C35 H35A 120.2 . . ? C34 C35 H35A 120.2 . . ? C35 C36 C37 120.3(6) . . ? C35 C36 H36A 119.8 . . ? C37 C36 H36A 119.8 . . ? C38 C37 C36 120.3(6) . . ? C38 C37 H37A 119.9 . . ? C36 C37 H37A 119.9 . . ? C37 C38 C33 120.1(6) . . ? C37 C38 H38A 120.0 . . ? C33 C38 H38A 120.0 . . ? C40 C39 C44 118.0(6) . . ? C40 C39 P2 118.4(5) . . ? C44 C39 P2 123.5(5) . . ? C39 C40 C41 118.4(7) . . ? C39 C40 H40A 120.8 . . ? C41 C40 H40A 120.8 . . ? C42 C41 C40 121.3(7) . . ? C42 C41 H41A 119.3 . . ? C40 C41 H41A 119.3 . . ? C43 C42 C41 119.8(6) . . ? C43 C42 H42A 120.1 . . ? C41 C42 H42A 120.1 . . ? C44 C43 C42 120.7(7) . . ? C44 C43 H43A 119.7 . . ? C42 C43 H43A 119.7 . . ? C43 C44 C39 121.8(7) . . ? C43 C44 H44A 119.1 . . ? C39 C44 H44A 119.1 . . ? C46 C45 C50 118.5(6) . . ? C46 C45 P3 120.6(5) . . ? C50 C45 P3 120.9(4) . . ? C45 C46 C47 121.3(6) . . ? C45 C46 H46A 119.4 . . ? C47 C46 H46A 119.4 . . ? C48 C47 C46 120.7(6) . . ? C48 C47 H47A 119.7 . . ? C46 C47 H47A 119.7 . . ? C47 C48 C49 118.6(6) . . ? C47 C48 H48A 120.7 . . ? C49 C48 H48A 120.7 . . ? C48 C49 C50 122.7(6) . . ? C48 C49 H49A 118.7 . . ? C50 C49 H49A 118.7 . . ? C49 C50 C45 118.2(5) . . ? C49 C50 C51 120.9(5) . . ? C45 C50 C51 120.8(5) . . ? O12 C51 N6 120.8(5) . . ? O12 C51 C50 119.9(5) . . ? N6 C51 C50 119.3(5) . . ? N6 C52 C57 110.5(5) . . ? N6 C52 C53 110.2(5) . . ? C57 C52 C53 110.9(5) . . ? N6 C52 H52A 108.4 . . ? C57 C52 H52A 108.4 . . ? C53 C52 H52A 108.4 . . ? C54 C53 C52 111.8(6) . . ? C54 C53 H53A 109.3 . . ? C52 C53 H53A 109.3 . . ? C54 C53 H53B 109.3 . . ? C52 C53 H53B 109.3 . . ? H53A C53 H53B 107.9 . . ? C53 C54 C55 110.9(6) . . ? C53 C54 H54A 109.5 . . ? C55 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? C55 C54 H54B 109.5 . . ? H54A C54 H54B 108.1 . . ? C56 C55 C54 111.1(6) . . ? C56 C55 H55A 109.4 . . ? C54 C55 H55A 109.4 . . ? C56 C55 H55B 109.4 . . ? C54 C55 H55B 109.4 . . ? H55A C55 H55B 108.0 . . ? C57 C56 C55 108.4(6) . . ? C57 C56 H56A 110.0 . . ? C55 C56 H56A 110.0 . . ? C57 C56 H56B 110.0 . . ? C55 C56 H56B 110.0 . . ? H56A C56 H56B 108.4 . . ? N7 C57 C52 111.2(4) . . ? N7 C57 C56 110.9(5) . . ? C52 C57 C56 109.8(5) . . ? N7 C57 H57A 108.3 . . ? C52 C57 H57A 108.3 . . ? C56 C57 H57A 108.3 . . ? O13 C58 N7 121.4(5) . . ? O13 C58 C59 119.6(5) . . ? N7 C58 C59 118.9(5) . . ? C60 C59 C64 118.8(6) . . ? C60 C59 C58 122.7(6) . . ? C64 C59 C58 118.4(5) . . ? C61 C60 C59 121.9(7) . . ? C61 C60 H60A 119.1 . . ? C59 C60 H60A 119.1 . . ? C60 C61 C62 120.9(7) . . ? C60 C61 H61A 119.5 . . ? C62 C61 H61A 119.5 . . ? C61 C62 C63 119.1(7) . . ? C61 C62 H62A 120.5 . . ? C63 C62 H62A 120.5 . . ? C64 C63 C62 120.7(7) . . ? C64 C63 H63A 119.6 . . ? C62 C63 H63A 119.6 . . ? C63 C64 C59 118.5(6) . . ? C63 C64 P4 120.1(5) . . ? C59 C64 P4 121.4(5) . . ? C70 C65 C66 118.2(6) . . ? C70 C65 P3 117.6(5) . . ? C66 C65 P3 123.7(6) . . ? C67 C66 C65 119.3(8) . . ? C67 C66 H66A 120.4 . . ? C65 C66 H66A 120.4 . . ? C68 C67 C66 120.9(8) . . ? C68 C67 H67A 119.6 . . ? C66 C67 H67A 119.6 . . ? C69 C68 C67 120.1(7) . . ? C69 C68 H68A 119.9 . . ? C67 C68 H68A 119.9 . . ? C68 C69 C70 119.9(8) . . ? C68 C69 H69A 120.0 . . ? C70 C69 H69A 120.0 . . ? C69 C70 C65 121.4(8) . . ? C69 C70 H70A 119.3 . . ? C65 C70 H70A 119.3 . . ? C76 C71 C72 119.6(6) . . ? C76 C71 P3 118.7(5) . . ? C72 C71 P3 121.7(5) . . ? C71 C72 C73 119.4(7) . . ? C71 C72 H72A 120.3 . . ? C73 C72 H72A 120.3 . . ? C74 C73 C72 121.1(8) . . ? C74 C73 H73A 119.4 . . ? C72 C73 H73A 119.4 . . ? C73 C74 C75 119.6(7) . . ? C73 C74 H74A 120.2 . . ? C75 C74 H74A 120.2 . . ? C74 C75 C76 121.2(7) . . ? C74 C75 H75A 119.4 . . ? C76 C75 H75A 119.4 . . ? C71 C76 C75 119.0(7) . . ? C71 C76 H76A 120.5 . . ? C75 C76 H76A 120.5 . . ? C82 C77 C78 117.8(7) . . ? C82 C77 P4 117.7(6) . . ? C78 C77 P4 124.5(5) . . ? C79 C78 C77 120.6(7) . . ? C79 C78 H78A 119.7 . . ? C77 C78 H78A 119.7 . . ? C80 C79 C78 121.5(9) . . ? C80 C79 H79A 119.3 . . ? C78 C79 H79A 119.3 . . ? C79 C80 C81 118.9(9) . . ? C79 C80 H80A 120.5 . . ? C81 C80 H80A 120.5 . . ? C82 C81 C80 120.3(9) . . ? C82 C81 H81A 119.9 . . ? C80 C81 H81A 119.9 . . ? C81 C82 C77 120.7(9) . . ? C81 C82 H82A 119.6 . . ? C77 C82 H82A 119.6 . . ? C88 C83 C84 121.6(6) . . ? C88 C83 P4 117.6(5) . . ? C84 C83 P4 120.8(5) . . ? C85 C84 C83 119.0(6) . . ? C85 C84 H84A 120.5 . . ? C83 C84 H84A 120.5 . . ? C84 C85 C86 119.9(7) . . ? C84 C85 H85A 120.1 . . ? C86 C85 H85A 120.1 . . ? C87 C86 C85 120.0(6) . . ? C87 C86 H86A 120.0 . . ? C85 C86 H86A 120.0 . . ? C86 C87 C88 120.1(6) . . ? C86 C87 H87A 120.0 . . ? C88 C87 H87A 120.0 . . ? C83 C88 C87 119.5(6) . . ? C83 C88 H88A 120.3 . . ? C87 C88 H88A 120.3 . . ? C90 C89 C94 118.0(5) . . ? C90 C89 P5 120.9(4) . . ? C94 C89 P5 121.1(4) . . ? C91 C90 C89 121.9(6) . . ? C91 C90 H90A 119.0 . . ? C89 C90 H90A 119.0 . . ? C90 C91 C92 120.0(6) . . ? C90 C91 H91A 120.0 . . ? C92 C91 H91A 120.0 . . ? C93 C92 C91 119.5(6) . . ? C93 C92 H92A 120.3 . . ? C91 C92 H92A 120.3 . . ? C94 C93 C92 121.1(6) . . ? C94 C93 H93A 119.5 . . ? C92 C93 H93A 119.5 . . ? C93 C94 C89 119.5(5) . . ? C93 C94 C95 119.1(5) . . ? C89 C94 C95 121.4(5) . . ? O17 C95 N9 121.8(5) . . ? O17 C95 C94 119.8(5) . . ? N9 C95 C94 118.4(5) . . ? N9 C96 C96 110.3(4) . 2 ? N9 C96 C97 109.2(4) . . ? C96 C96 C97 111.5(4) 2 . ? N9 C96 H96 108.6 . . ? C96 C96 H96 108.6 2 . ? C97 C96 H96 108.6 . . ? C98 C97 C96 111.0(5) . . ? C98 C97 H97A 109.4 . . ? C96 C97 H97A 109.4 . . ? C98 C97 H97B 109.4 . . ? C96 C97 H97B 109.4 . . ? H97A C97 H97B 108.0 . . ? C98 C98 C97 110.3(5) 2 . ? C98 C98 H98A 109.6 2 . ? C97 C98 H98A 109.6 . . ? C98 C98 H98B 109.6 2 . ? C97 C98 H98B 109.6 . . ? H98A C98 H98B 108.1 . . ? C100 C99 C104 118.3(6) . . ? C100 C99 P5 118.9(5) . . ? C104 C99 P5 122.7(5) . . ? C101 C100 C99 120.7(6) . . ? C101 C100 H10C 119.6 . . ? C99 C100 H10C 119.6 . . ? C100 C101 C102 121.2(7) . . ? C100 C101 H10D 119.4 . . ? C102 C101 H10D 119.4 . . ? C103 C102 C101 118.4(6) . . ? C103 C102 H10E 120.8 . . ? C101 C102 H10E 120.8 . . ? C102 C103 C104 121.2(6) . . ? C102 C103 H10F 119.4 . . ? C104 C103 H10F 119.4 . . ? C103 C104 C99 120.1(6) . . ? C103 C104 H10G 120.0 . . ? C99 C104 H10G 120.0 . . ? C110 C105 C106 117.1(6) . . ? C110 C105 P5 124.0(5) . . ? C106 C105 P5 118.6(5) . . ? C107 C106 C105 122.1(7) . . ? C107 C106 H10H 119.0 . . ? C105 C106 H10H 119.0 . . ? C108 C107 C106 119.4(7) . . ? C108 C107 H10I 120.3 . . ? C106 C107 H10I 120.3 . . ? C107 C108 C109 120.7(6) . . ? C107 C108 H10J 119.6 . . ? C109 C108 H10J 119.6 . . ? C110 C109 C108 119.0(6) . . ? C110 C109 H10K 120.5 . . ? C108 C109 H10K 120.5 . . ? C109 C110 C105 121.5(6) . . ? C109 C110 H11C 119.2 . . ? C105 C110 H11C 119.2 . . ? C14 O2 Ag3 113.1(3) . . ? Cl1J C1J Cl2J 106.3(7) . . ? Cl1J C1J H1JA 110.5 . . ? Cl2J C1J H1JA 110.5 . . ? Cl1J C1J H1JB 110.5 . . ? Cl2J C1J H1JB 110.5 . . ? H1JA C1J H1JB 108.7 . . ? Cl1E C1E Cl1E 111.9(6) . 2_656 ? Cl1E C1E H1EA 124.0 . . ? Cl1E C1E H1EA 124.0 2_656 . ? Cl1A C1A Cl2A 117.5(10) . . ? Cl1A C1A H1AA 107.9 . . ? Cl2A C1A H1AA 107.9 . . ? Cl1A C1A H1AB 107.9 . . ? Cl2A C1A H1AB 107.9 . . ? H1AA C1A H1AB 107.2 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Ag1 P1 C21 -137.7(3) 2_656 . . . ? O3 Ag1 P1 C21 17.5(2) . . . . ? Ag1 Ag1 P1 C21 -109.51(19) 2_656 . . . ? O1 Ag1 P1 C27 104.0(3) 2_656 . . . ? O3 Ag1 P1 C27 -100.8(2) . . . . ? Ag1 Ag1 P1 C27 132.2(2) 2_656 . . . ? O1 Ag1 P1 C1 -17.6(3) 2_656 . . . ? O3 Ag1 P1 C1 137.6(2) . . . . ? Ag1 Ag1 P1 C1 10.6(2) 2_656 . . . ? C21 P1 C1 C6 57.0(5) . . . . ? C27 P1 C1 C6 167.4(4) . . . . ? Ag1 P1 C1 C6 -66.8(5) . . . . ? C21 P1 C1 C2 -121.1(5) . . . . ? C27 P1 C1 C2 -10.7(5) . . . . ? Ag1 P1 C1 C2 115.1(4) . . . . ? Ag5 Cl1H C1H Cl2H 45.5(5) . . . . ? O12 Ag2 P2 C39 88.1(3) . . . . ? O6 Ag2 P2 C39 -96.4(3) . . . . ? Ag3 Ag2 P2 C39 143.3(2) . . . . ? O12 Ag2 P2 C33 -155.8(3) . . . . ? O6 Ag2 P2 C33 19.7(3) . . . . ? Ag3 Ag2 P2 C33 -100.6(2) . . . . ? O12 Ag2 P2 C20 -31.2(3) . . . . ? O6 Ag2 P2 C20 144.3(3) . . . . ? Ag3 Ag2 P2 C20 24.0(2) . . . . ? C6 C1 C2 C3 -0.1(8) . . . . ? P1 C1 C2 C3 178.0(4) . . . . ? Cl1I C1I Cl2I Ag3 105.6(4) . . . . ? C1I Cl2I Ag3 O2 149.1(4) . . . . ? C1I Cl2I Ag3 P3 -1.6(4) . . . . ? C1I Cl2I Ag3 O9 -134.7(4) . . . . ? C1I Cl2I Ag3 Ag2 75.9(4) . . . . ? O12 Ag2 Ag3 O2 -165.03(14) . . . . ? P2 Ag2 Ag3 O2 44.66(11) . . . . ? O6 Ag2 Ag3 O2 -87.46(18) . . . . ? O12 Ag2 Ag3 P3 43.83(11) . . . . ? P2 Ag2 Ag3 P3 -106.48(5) . . . . ? O6 Ag2 Ag3 P3 121.40(16) . . . . ? O12 Ag2 Ag3 O9 -141.6(2) . . . . ? P2 Ag2 Ag3 O9 68.1(2) . . . . ? O6 Ag2 Ag3 O9 -64.0(3) . . . . ? O12 Ag2 Ag3 Cl2I -81.58(11) . . . . ? P2 Ag2 Ag3 Cl2I 128.11(6) . . . . ? O6 Ag2 Ag3 Cl2I -4.00(16) . . . . ? O2 Ag3 P3 C65 90.2(3) . . . . ? O9 Ag3 P3 C65 -32.5(3) . . . . ? Cl2I Ag3 P3 C65 -147.5(2) . . . . ? Ag2 Ag3 P3 C65 143.5(2) . . . . ? O2 Ag3 P3 C71 -153.7(3) . . . . ? O9 Ag3 P3 C71 83.6(3) . . . . ? Cl2I Ag3 P3 C71 -31.3(2) . . . . ? Ag2 Ag3 P3 C71 -100.4(2) . . . . ? O2 Ag3 P3 C45 -27.9(3) . . . . ? O9 Ag3 P3 C45 -150.6(3) . . . . ? Cl2I Ag3 P3 C45 94.4(2) . . . . ? Ag2 Ag3 P3 C45 25.4(2) . . . . ? O4 N3 O3 Ag1 164.4(4) . . . . ? O5 N3 O3 Ag1 -16.3(5) . . . . ? O1 Ag1 O3 N3 -68.4(3) 2_656 . . . ? P1 Ag1 O3 N3 123.2(3) . . . . ? Ag1 Ag1 O3 N3 -124.1(3) 2_656 . . . ? C1 C2 C3 C4 -0.9(9) . . . . ? C77 P4 Ag4 O17 86.4(3) . . . . ? C64 P4 Ag4 O17 -35.9(3) . . . . ? C83 P4 Ag4 O17 -157.1(3) . . . . ? C77 P4 Ag4 O14 -83.0(3) . . . . ? C64 P4 Ag4 O14 154.7(3) . . . . ? C83 P4 Ag4 O14 33.5(2) . . . . ? C77 P4 Ag4 Ag5 147.8(2) . . . . ? C64 P4 Ag4 Ag5 25.5(2) . . . . ? C83 P4 Ag4 Ag5 -95.7(2) . . . . ? C2 C3 C4 C5 0.9(9) . . . . ? C1H Cl1H Ag5 P5 33.8(3) . . . . ? C1H Cl1H Ag5 O13 156.1(3) . . . . ? C1H Cl1H Ag5 O18 -125.3(3) . . . . ? C1H Cl1H Ag5 Ag4 88.1(3) . . . . ? O17 Ag4 Ag5 P5 55.93(10) . . . . ? P4 Ag4 Ag5 P5 -98.56(6) . . . . ? O14 Ag4 Ag5 P5 124.52(12) . . . . ? O17 Ag4 Ag5 O13 -170.01(15) . . . . ? P4 Ag4 Ag5 O13 35.51(12) . . . . ? O14 Ag4 Ag5 O13 -101.42(16) . . . . ? O17 Ag4 Ag5 O18 -157.0(2) . . . . ? P4 Ag4 Ag5 O18 48.5(2) . . . . ? O14 Ag4 Ag5 O18 -88.4(3) . . . . ? O17 Ag4 Ag5 Cl1H -89.07(11) . . . . ? P4 Ag4 Ag5 Cl1H 116.45(6) . . . . ? O14 Ag4 Ag5 Cl1H -20.47(12) . . . . ? O13 Ag5 P5 C99 -165.0(2) . . . . ? O18 Ag5 P5 C99 90.0(2) . . . . ? Cl1H Ag5 P5 C99 -63.8(2) . . . . ? Ag4 Ag5 P5 C99 -113.3(2) . . . . ? O13 Ag5 P5 C105 80.9(2) . . . . ? O18 Ag5 P5 C105 -24.1(3) . . . . ? Cl1H Ag5 P5 C105 -178.0(2) . . . . ? Ag4 Ag5 P5 C105 132.5(2) . . . . ? O13 Ag5 P5 C89 -37.1(3) . . . . ? O18 Ag5 P5 C89 -142.1(3) . . . . ? Cl1H Ag5 P5 C89 64.0(2) . . . . ? Ag4 Ag5 P5 C89 14.5(2) . . . . ? C3 C4 C5 C6 0.1(9) . . . . ? O7 N4 O6 Ag2 164.4(9) . . . . ? O8 N4 O6 Ag2 -13.2(9) . . . . ? O12 Ag2 O6 N4 -70.6(6) . . . . ? P2 Ag2 O6 N4 111.9(6) . . . . ? Ag3 Ag2 O6 N4 -138.9(6) . . . . ? C4 C5 C6 C1 -1.2(8) . . . . ? C4 C5 C6 C7 177.4(5) . . . . ? C2 C1 C6 C5 1.2(8) . . . . ? P1 C1 C6 C5 -176.9(4) . . . . ? C2 C1 C6 C7 -177.4(5) . . . . ? P1 C1 C6 C7 4.5(7) . . . . ? Ag1 O1 C7 N1 -133.1(4) 2_656 . . . ? Ag1 O1 C7 C6 44.4(5) 2_656 . . . ? C8 N1 C7 O1 -0.1(8) . . . . ? C8 N1 C7 C6 -177.7(5) . . . . ? C5 C6 C7 O1 -130.1(5) . . . . ? C1 C6 C7 O1 48.5(7) . . . . ? C5 C6 C7 N1 47.5(7) . . . . ? C1 C6 C7 N1 -133.9(5) . . . . ? C7 N1 C8 C9 -89.8(6) . . . . ? C7 N1 C8 C13 149.2(5) . . . . ? O11 N5 O9 Ag3 20.4(9) . . . . ? O10 N5 O9 Ag3 -158.6(5) . . . . ? O2 Ag3 O9 N5 142.2(5) . . . . ? P3 Ag3 O9 N5 -67.4(6) . . . . ? Cl2I Ag3 O9 N5 63.4(5) . . . . ? Ag2 Ag3 O9 N5 119.4(4) . . . . ? N1 C8 C9 C10 -178.5(5) . . . . ? C13 C8 C9 C10 -57.4(7) . . . . ? C8 C9 C10 C11 56.3(8) . . . . ? C9 C10 C11 C12 -55.4(10) . . . . ? P2 Ag2 O12 C51 -66.7(4) . . . . ? O6 Ag2 O12 C51 116.8(4) . . . . ? Ag3 Ag2 O12 C51 -126.5(4) . . . . ? C10 C11 C12 C13 57.1(9) . . . . ? P5 Ag5 O13 C58 -75.1(5) . . . . ? O18 Ag5 O13 C58 52.5(5) . . . . ? Cl1H Ag5 O13 C58 150.9(5) . . . . ? Ag4 Ag5 O13 C58 -135.3(5) . . . . ? C14 N2 C13 C12 -91.3(7) . . . . ? C14 N2 C13 C8 147.1(5) . . . . ? C11 C12 C13 N2 -179.5(6) . . . . ? C11 C12 C13 C8 -57.9(7) . . . . ? N1 C8 C13 N2 -58.7(6) . . . . ? C9 C8 C13 N2 179.7(5) . . . . ? N1 C8 C13 C12 180.0(5) . . . . ? C9 C8 C13 C12 58.4(7) . . . . ? O16 N8 O14 Ag4 160.7(5) . . . . ? O15 N8 O14 Ag4 -19.5(5) . . . . ? O17 Ag4 O14 N8 -66.1(4) . . . . ? P4 Ag4 O14 N8 109.0(3) . . . . ? Ag5 Ag4 O14 N8 -128.6(3) . . . . ? C13 N2 C14 O2 -1.1(8) . . . . ? C13 N2 C14 C15 -179.9(5) . . . . ? O2 C14 C15 C16 -142.4(5) . . . . ? N2 C14 C15 C16 36.5(8) . . . . ? O2 C14 C15 C20 33.6(7) . . . . ? N2 C14 C15 C20 -147.5(5) . . . . ? C20 C15 C16 C17 -1.6(9) . . . . ? C14 C15 C16 C17 174.4(6) . . . . ? P4 Ag4 O17 C95 -57.4(4) . . . . ? O14 Ag4 O17 C95 114.0(4) . . . . ? Ag5 Ag4 O17 C95 -125.1(3) . . . . ? C15 C16 C17 C18 -1.6(10) . . . . ? O19 N10 O18 Ag5 0.2(7) . . . . ? O20 N10 O18 Ag5 179.6(5) . . . . ? P5 Ag5 O18 N10 -80.2(4) . . . . ? O13 Ag5 O18 N10 153.4(4) . . . . ? Cl1H Ag5 O18 N10 81.7(4) . . . . ? Ag4 Ag5 O18 N10 141.6(3) . . . . ? C16 C17 C18 C19 4.3(10) . . . . ? C17 C18 C19 C20 -3.9(10) . . . . ? C18 C19 C20 C15 0.7(9) . . . . ? C18 C19 C20 P2 179.8(5) . . . . ? C16 C15 C20 C19 2.0(8) . . . . ? C14 C15 C20 C19 -174.1(5) . . . . ? C16 C15 C20 P2 -177.1(4) . . . . ? C14 C15 C20 P2 6.9(7) . . . . ? C39 P2 C20 C19 -19.9(5) . . . . ? C33 P2 C20 C19 -129.8(5) . . . . ? Ag2 P2 C20 C19 102.8(5) . . . . ? C39 P2 C20 C15 159.1(5) . . . . ? C33 P2 C20 C15 49.2(5) . . . . ? Ag2 P2 C20 C15 -78.1(5) . . . . ? C27 P1 C21 C26 96.2(5) . . . . ? C1 P1 C21 C26 -154.0(4) . . . . ? Ag1 P1 C21 C26 -26.5(5) . . . . ? C27 P1 C21 C22 -82.2(5) . . . . ? C1 P1 C21 C22 27.6(5) . . . . ? Ag1 P1 C21 C22 155.1(4) . . . . ? C26 C21 C22 C23 -0.5(9) . . . . ? P1 C21 C22 C23 177.9(5) . . . . ? C21 C22 C23 C24 1.5(9) . . . . ? C22 C23 C24 C25 -2.8(9) . . . . ? C23 C24 C25 C26 3.2(9) . . . . ? C22 C21 C26 C25 0.8(8) . . . . ? P1 C21 C26 C25 -177.6(4) . . . . ? C24 C25 C26 C21 -2.2(9) . . . . ? C21 P1 C27 C28 20.0(6) . . . . ? C1 P1 C27 C28 -89.7(6) . . . . ? Ag1 P1 C27 C28 141.8(5) . . . . ? C21 P1 C27 C32 -158.9(5) . . . . ? C1 P1 C27 C32 91.4(6) . . . . ? Ag1 P1 C27 C32 -37.1(6) . . . . ? C32 C27 C28 C29 -0.2(10) . . . . ? P1 C27 C28 C29 -179.1(5) . . . . ? C27 C28 C29 C30 -1.7(11) . . . . ? C28 C29 C30 C31 2.3(12) . . . . ? C29 C30 C31 C32 -1.0(12) . . . . ? C30 C31 C32 C27 -0.9(13) . . . . ? C28 C27 C32 C31 1.5(11) . . . . ? P1 C27 C32 C31 -179.5(6) . . . . ? C39 P2 C33 C38 -80.8(5) . . . . ? C20 P2 C33 C38 27.6(6) . . . . ? Ag2 P2 C33 C38 160.0(4) . . . . ? C39 P2 C33 C34 98.2(5) . . . . ? C20 P2 C33 C34 -153.3(5) . . . . ? Ag2 P2 C33 C34 -21.0(5) . . . . ? C38 C33 C34 C35 0.1(9) . . . . ? P2 C33 C34 C35 -179.0(5) . . . . ? C33 C34 C35 C36 0.9(10) . . . . ? C34 C35 C36 C37 -1.8(10) . . . . ? C35 C36 C37 C38 1.8(10) . . . . ? C36 C37 C38 C33 -0.8(9) . . . . ? C34 C33 C38 C37 -0.2(9) . . . . ? P2 C33 C38 C37 178.9(5) . . . . ? C33 P2 C39 C40 -144.4(6) . . . . ? C20 P2 C39 C40 105.1(6) . . . . ? Ag2 P2 C39 C40 -24.2(6) . . . . ? C33 P2 C39 C44 38.5(6) . . . . ? C20 P2 C39 C44 -71.9(6) . . . . ? Ag2 P2 C39 C44 158.8(5) . . . . ? C44 C39 C40 C41 -0.6(11) . . . . ? P2 C39 C40 C41 -177.8(6) . . . . ? C39 C40 C41 C42 0.0(13) . . . . ? C40 C41 C42 C43 -1.0(13) . . . . ? C41 C42 C43 C44 2.8(13) . . . . ? C42 C43 C44 C39 -3.5(12) . . . . ? C40 C39 C44 C43 2.4(11) . . . . ? P2 C39 C44 C43 179.4(6) . . . . ? C65 P3 C45 C46 -15.4(6) . . . . ? C71 P3 C45 C46 -125.4(5) . . . . ? Ag3 P3 C45 C46 104.3(5) . . . . ? C65 P3 C45 C50 163.6(5) . . . . ? C71 P3 C45 C50 53.5(5) . . . . ? Ag3 P3 C45 C50 -76.7(5) . . . . ? C50 C45 C46 C47 0.8(10) . . . . ? P3 C45 C46 C47 179.7(5) . . . . ? C45 C46 C47 C48 -2.0(11) . . . . ? C46 C47 C48 C49 1.1(11) . . . . ? C47 C48 C49 C50 1.0(10) . . . . ? C48 C49 C50 C45 -2.2(9) . . . . ? C48 C49 C50 C51 175.3(6) . . . . ? C46 C45 C50 C49 1.3(9) . . . . ? P3 C45 C50 C49 -177.7(5) . . . . ? C46 C45 C50 C51 -176.2(6) . . . . ? P3 C45 C50 C51 4.8(8) . . . . ? Ag2 O12 C51 N6 -122.6(5) . . . . ? Ag2 O12 C51 C50 56.6(6) . . . . ? C52 N6 C51 O12 1.3(8) . . . . ? C52 N6 C51 C50 -177.9(5) . . . . ? C49 C50 C51 O12 -139.4(6) . . . . ? C45 C50 C51 O12 38.0(8) . . . . ? C49 C50 C51 N6 39.8(8) . . . . ? C45 C50 C51 N6 -142.8(6) . . . . ? C51 N6 C52 C57 144.4(5) . . . . ? C51 N6 C52 C53 -92.7(6) . . . . ? N6 C52 C53 C54 -178.8(5) . . . . ? C57 C52 C53 C54 -56.1(7) . . . . ? C52 C53 C54 C55 52.9(8) . . . . ? C53 C54 C55 C56 -55.2(8) . . . . ? C54 C55 C56 C57 58.7(8) . . . . ? C58 N7 C57 C52 146.6(5) . . . . ? C58 N7 C57 C56 -91.0(7) . . . . ? N6 C52 C57 N7 -54.4(7) . . . . ? C53 C52 C57 N7 -176.9(5) . . . . ? N6 C52 C57 C56 -177.6(5) . . . . ? C53 C52 C57 C56 60.0(7) . . . . ? C55 C56 C57 N7 175.6(5) . . . . ? C55 C56 C57 C52 -61.1(7) . . . . ? Ag5 O13 C58 N7 -103.0(6) . . . . ? Ag5 O13 C58 C59 73.9(6) . . . . ? C57 N7 C58 O13 -1.4(8) . . . . ? C57 N7 C58 C59 -178.3(5) . . . . ? O13 C58 C59 C60 -143.9(6) . . . . ? N7 C58 C59 C60 33.1(8) . . . . ? O13 C58 C59 C64 34.0(8) . . . . ? N7 C58 C59 C64 -149.0(5) . . . . ? C64 C59 C60 C61 -2.1(10) . . . . ? C58 C59 C60 C61 175.8(7) . . . . ? C59 C60 C61 C62 -1.8(12) . . . . ? C60 C61 C62 C63 3.6(12) . . . . ? C61 C62 C63 C64 -1.5(12) . . . . ? C62 C63 C64 C59 -2.2(10) . . . . ? C62 C63 C64 P4 175.4(6) . . . . ? C60 C59 C64 C63 4.0(9) . . . . ? C58 C59 C64 C63 -174.0(6) . . . . ? C60 C59 C64 P4 -173.6(5) . . . . ? C58 C59 C64 P4 8.5(8) . . . . ? C77 P4 C64 C63 -16.4(6) . . . . ? C83 P4 C64 C63 -124.8(6) . . . . ? Ag4 P4 C64 C63 109.5(5) . . . . ? C77 P4 C64 C59 161.1(5) . . . . ? C83 P4 C64 C59 52.8(5) . . . . ? Ag4 P4 C64 C59 -73.0(5) . . . . ? C71 P3 C65 C70 -149.3(6) . . . . ? C45 P3 C65 C70 101.5(6) . . . . ? Ag3 P3 C65 C70 -27.3(6) . . . . ? C71 P3 C65 C66 22.2(7) . . . . ? C45 P3 C65 C66 -87.0(7) . . . . ? Ag3 P3 C65 C66 144.1(6) . . . . ? C70 C65 C66 C67 -2.5(12) . . . . ? P3 C65 C66 C67 -174.0(7) . . . . ? C65 C66 C67 C68 -1.2(14) . . . . ? C66 C67 C68 C69 2.3(14) . . . . ? C67 C68 C69 C70 0.4(14) . . . . ? C68 C69 C70 C65 -4.2(13) . . . . ? C66 C65 C70 C69 5.2(12) . . . . ? P3 C65 C70 C69 177.2(6) . . . . ? C65 P3 C71 C76 99.2(6) . . . . ? C45 P3 C71 C76 -151.9(5) . . . . ? Ag3 P3 C71 C76 -17.8(6) . . . . ? C65 P3 C71 C72 -80.6(6) . . . . ? C45 P3 C71 C72 28.3(6) . . . . ? Ag3 P3 C71 C72 162.4(5) . . . . ? C76 C71 C72 C73 -1.2(10) . . . . ? P3 C71 C72 C73 178.6(5) . . . . ? C71 C72 C73 C74 1.3(12) . . . . ? C72 C73 C74 C75 -0.5(12) . . . . ? C73 C74 C75 C76 -0.3(12) . . . . ? C72 C71 C76 C75 0.4(10) . . . . ? P3 C71 C76 C75 -179.4(5) . . . . ? C74 C75 C76 C71 0.4(11) . . . . ? C64 P4 C77 C82 113.0(7) . . . . ? C83 P4 C77 C82 -140.5(7) . . . . ? Ag4 P4 C77 C82 -19.6(7) . . . . ? C64 P4 C77 C78 -66.0(7) . . . . ? C83 P4 C77 C78 40.5(7) . . . . ? Ag4 P4 C77 C78 161.4(6) . . . . ? C82 C77 C78 C79 0.4(13) . . . . ? P4 C77 C78 C79 179.4(7) . . . . ? C77 C78 C79 C80 -3.7(16) . . . . ? C78 C79 C80 C81 4.7(19) . . . . ? C79 C80 C81 C82 -3(2) . . . . ? C80 C81 C82 C77 -1(2) . . . . ? C78 C77 C82 C81 1.7(16) . . . . ? P4 C77 C82 C81 -177.3(10) . . . . ? C77 P4 C83 C88 98.5(5) . . . . ? C64 P4 C83 C88 -154.1(5) . . . . ? Ag4 P4 C83 C88 -21.9(5) . . . . ? C77 P4 C83 C84 -80.8(5) . . . . ? C64 P4 C83 C84 26.6(5) . . . . ? Ag4 P4 C83 C84 158.8(4) . . . . ? C88 C83 C84 C85 -0.8(9) . . . . ? P4 C83 C84 C85 178.5(5) . . . . ? C83 C84 C85 C86 -0.6(9) . . . . ? C84 C85 C86 C87 1.4(10) . . . . ? C85 C86 C87 C88 -0.9(10) . . . . ? C84 C83 C88 C87 1.3(9) . . . . ? P4 C83 C88 C87 -178.0(5) . . . . ? C86 C87 C88 C83 -0.5(10) . . . . ? C99 P5 C89 C90 -120.5(5) . . . . ? C105 P5 C89 C90 -11.9(5) . . . . ? Ag5 P5 C89 C90 106.5(5) . . . . ? C99 P5 C89 C94 57.8(5) . . . . ? C105 P5 C89 C94 166.5(4) . . . . ? Ag5 P5 C89 C94 -75.1(5) . . . . ? C94 C89 C90 C91 -1.0(9) . . . . ? P5 C89 C90 C91 177.4(5) . . . . ? C89 C90 C91 C92 -0.9(10) . . . . ? C90 C91 C92 C93 1.1(10) . . . . ? C91 C92 C93 C94 0.5(10) . . . . ? C92 C93 C94 C89 -2.4(9) . . . . ? C92 C93 C94 C95 174.8(5) . . . . ? C90 C89 C94 C93 2.6(8) . . . . ? P5 C89 C94 C93 -175.8(4) . . . . ? C90 C89 C94 C95 -174.5(5) . . . . ? P5 C89 C94 C95 7.1(7) . . . . ? Ag4 O17 C95 N9 -136.3(4) . . . . ? Ag4 O17 C95 C94 43.2(5) . . . . ? C96 N9 C95 O17 -2.3(8) . . . . ? C96 N9 C95 C94 178.2(4) . . . . ? C93 C94 C95 O17 -135.0(5) . . . . ? C89 C94 C95 O17 42.1(7) . . . . ? C93 C94 C95 N9 44.5(7) . . . . ? C89 C94 C95 N9 -138.4(5) . . . . ? C95 N9 C96 C96 149.1(5) . . . 2 ? C95 N9 C96 C97 -88.1(6) . . . . ? N9 C96 C97 C98 -176.6(5) . . . . ? C96 C96 C97 C98 -54.5(7) 2 . . . ? C96 C97 C98 C98 57.9(8) . . . 2 ? C105 P5 C99 C100 93.6(5) . . . . ? C89 P5 C99 C100 -157.7(5) . . . . ? Ag5 P5 C99 C100 -21.2(5) . . . . ? C105 P5 C99 C104 -85.2(5) . . . . ? C89 P5 C99 C104 23.5(5) . . . . ? Ag5 P5 C99 C104 160.0(4) . . . . ? C104 C99 C100 C101 -1.1(9) . . . . ? P5 C99 C100 C101 -179.9(5) . . . . ? C99 C100 C101 C102 1.6(10) . . . . ? C100 C101 C102 C103 -0.9(10) . . . . ? C101 C102 C103 C104 -0.4(10) . . . . ? C102 C103 C104 C99 1.0(9) . . . . ? C100 C99 C104 C103 -0.2(9) . . . . ? P5 C99 C104 C103 178.6(5) . . . . ? C99 P5 C105 C110 14.1(6) . . . . ? C89 P5 C105 C110 -94.2(6) . . . . ? Ag5 P5 C105 C110 136.2(5) . . . . ? C99 P5 C105 C106 -159.0(6) . . . . ? C89 P5 C105 C106 92.7(6) . . . . ? Ag5 P5 C105 C106 -36.8(6) . . . . ? C110 C105 C106 C107 2.1(13) . . . . ? P5 C105 C106 C107 175.7(8) . . . . ? C105 C106 C107 C108 -2.1(15) . . . . ? C106 C107 C108 C109 1.3(14) . . . . ? C107 C108 C109 C110 -0.4(12) . . . . ? C108 C109 C110 C105 0.5(11) . . . . ? C106 C105 C110 C109 -1.2(11) . . . . ? P5 C105 C110 C109 -174.4(6) . . . . ? N2 C14 O2 Ag3 -119.7(5) . . . . ? C15 C14 O2 Ag3 59.1(5) . . . . ? P3 Ag3 O2 C14 -71.4(4) . . . . ? O9 Ag3 O2 C14 64.4(4) . . . . ? Cl2I Ag3 O2 C14 154.6(4) . . . . ? Ag2 Ag3 O2 C14 -129.6(4) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.59 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.356 _refine_diff_density_min -1.055 _refine_diff_density_rms 0.105 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 -0.024 0.500 241 86 ' ' 2 0.420 -0.045 0.020 37 3 ' ' 3 0.580 -0.045 0.980 37 3 ' ' 4 0.250 0.117 0.863 37 4 ' ' 5 0.750 0.117 0.137 37 4 ' ' 6 0.301 0.236 0.458 21 1 ' ' 7 0.699 0.236 0.542 21 1 ' ' 8 0.121 0.298 0.917 7 1 ' ' 9 0.879 0.298 0.083 7 1 ' ' 10 0.079 0.460 0.982 36 3 ' ' 11 0.921 0.460 0.018 36 3 ' ' 12 0.500 0.476 0.500 241 86 ' ' 13 0.250 0.617 0.137 37 4 ' ' 14 0.750 0.617 0.863 37 4 ' ' 15 0.199 0.736 0.542 21 1 ' ' 16 0.801 0.736 0.458 21 1 ' ' 17 0.376 0.793 0.086 6 1 ' ' 18 0.624 0.793 0.914 6 1 ' ' _platon_squeeze_details ; ; # Attachment '- 3c.cif' data_b10024a_0m _database_code_depnum_ccdc_archive 'CCDC 803739' #TrackingRef '- 3c.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H40 Ag2 F6 N2 O6 P2, C5 H12' _chemical_formula_sum 'C53 H52 Ag2 F6 N2 O6 P2' _chemical_formula_weight 1204.65 _chemical_absolute_configuration unk 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' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2 _symmetry_space_group_name_Hall 'C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 26.5223(8) _cell_length_b 17.2451(8) _cell_length_c 11.0171(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.708(2) _cell_angle_gamma 90.00 _cell_volume 5038.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9725 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 22.27 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.588 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2440 _exptl_absorpt_coefficient_mu 0.915 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8934 _exptl_absorpt_correction_T_max 0.9802 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 207421 _diffrn_reflns_av_R_equivalents 0.0735 _diffrn_reflns_av_sigmaI/netI 0.0282 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 26.73 _reflns_number_total 10702 _reflns_number_gt 8872 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0315P)^2^+11.5560P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881, 5169 Friedel pairs' _refine_ls_abs_structure_Flack 0.05(3) _refine_ls_number_reflns 10702 _refine_ls_number_parameters 643 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0472 _refine_ls_R_factor_gt 0.0315 _refine_ls_wR_factor_ref 0.0744 _refine_ls_wR_factor_gt 0.0673 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _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 0.647052(16) 0.460311(16) 0.64119(3) 0.02409(12) Uani 1 1 d . . . Ag2 Ag 0.645902(16) 0.544833(16) 0.14745(3) 0.02515(12) Uani 1 1 d . . . P1 P 0.68052(5) 0.57990(11) 0.71180(12) 0.0175(3) Uani 1 1 d . . . P2 P 0.67854(5) 0.42528(11) 0.22072(12) 0.0187(3) Uani 1 1 d . . . F1 F 0.5985(2) 0.1769(3) 0.6017(4) 0.096(2) Uani 1 1 d . . . F2 F 0.54391(16) 0.2065(3) 0.7307(4) 0.0553(11) Uani 1 1 d . . . F3 F 0.62017(16) 0.2039(4) 0.7813(5) 0.0859(18) Uani 1 1 d . . . F4 F 0.54194(17) 0.8036(3) 0.1987(7) 0.126(3) Uani 1 1 d . . . F5 F 0.6097(3) 0.7992(4) 0.2826(6) 0.143(3) Uani 1 1 d . . . F6 F 0.6072(2) 0.8269(3) 0.1064(6) 0.094(2) Uani 1 1 d . . . N1 N 0.53803(16) 0.5576(3) 0.9070(4) 0.0208(10) Uani 1 1 d . . . H1 H 0.5132 0.5859 0.8777 0.025 Uiso 1 1 calc R . . N2 N 0.53032(16) 0.4429(3) 0.3894(3) 0.0176(10) Uani 1 1 d . . . H2 H 0.5100 0.4065 0.3616 0.021 Uiso 1 1 calc R . . O1 O 0.55678(16) 0.3477(3) 0.6396(3) 0.0292(10) Uani 1 1 d . . . O2 O 0.64072(16) 0.3318(4) 0.6525(4) 0.0300(12) Uani 1 1 d . . . O3 O 0.55369(17) 0.6586(3) 0.1264(4) 0.0331(11) Uani 1 1 d . . . O4 O 0.63719(17) 0.6726(3) 0.1489(4) 0.0283(12) Uani 1 1 d . . . O5 O 0.61398(14) 0.4693(3) 0.4249(3) 0.0250(9) Uani 1 1 d . . . O6 O 0.62218(13) 0.5373(3) 0.9217(3) 0.0225(9) Uani 1 1 d . . . C1 C 0.5052(2) 0.6601(3) 0.4316(4) 0.0341(10) Uani 1 1 d . . . H3 H 0.4729 0.6625 0.3858 0.041 Uiso 1 1 calc R . . H4 H 0.5253 0.7065 0.4105 0.041 Uiso 1 1 calc R . . C2 C 0.5336(3) 0.5879(5) 0.3966(5) 0.0320(16) Uani 1 1 d . . . H5 H 0.5670 0.5880 0.4374 0.038 Uiso 1 1 calc R . . H6 H 0.5390 0.5881 0.3078 0.038 Uiso 1 1 calc R . . C3 C 0.50518(15) 0.5147(2) 0.4313(3) 0.0199(8) Uani 1 1 d . . . H7 H 0.4716 0.5171 0.3890 0.024 Uiso 1 1 calc R . . C4 C 0.5800(2) 0.4254(4) 0.3879(5) 0.0202(13) Uani 1 1 d . . . C5 C 0.5934(2) 0.3509(4) 0.3313(5) 0.0212(14) Uani 1 1 d . . . C6 C 0.5631(2) 0.2864(5) 0.3497(5) 0.0243(14) Uani 1 1 d . . . H8 H 0.5341 0.2916 0.3987 0.029 Uiso 1 1 calc R . . C7 C 0.5739(2) 0.2140(5) 0.2988(6) 0.0328(17) Uani 1 1 d . . . H9 H 0.5522 0.1710 0.3105 0.039 Uiso 1 1 calc R . . C8 C 0.6178(2) 0.2073(4) 0.2301(5) 0.0250(14) Uani 1 1 d . . . H10 H 0.6271 0.1582 0.1981 0.030 Uiso 1 1 calc R . . C9 C 0.6477(3) 0.2715(5) 0.2083(5) 0.0272(15) Uani 1 1 d . . . H11 H 0.6764 0.2663 0.1582 0.033 Uiso 1 1 calc R . . C10 C 0.6367(2) 0.3425(4) 0.2577(4) 0.0173(12) Uani 1 1 d . . . C11 C 0.7161(2) 0.3847(4) 0.0985(5) 0.0214(13) Uani 1 1 d . . . C12 C 0.7637(2) 0.3523(4) 0.1168(5) 0.0214(13) Uani 1 1 d . . . H12 H 0.7788 0.3534 0.1955 0.026 Uiso 1 1 calc R . . C13 C 0.7893(2) 0.3187(5) 0.0224(5) 0.0254(14) Uani 1 1 d . . . H13 H 0.8220 0.2980 0.0360 0.030 Uiso 1 1 calc R . . C14 C 0.7669(2) 0.3148(5) -0.0948(5) 0.0281(16) Uani 1 1 d . . . H14 H 0.7843 0.2911 -0.1599 0.034 Uiso 1 1 calc R . . C15 C 0.7196(2) 0.3462(5) -0.1128(5) 0.0272(15) Uani 1 1 d . . . H15 H 0.7038 0.3436 -0.1906 0.033 Uiso 1 1 calc R . . C16 C 0.6948(2) 0.3818(4) -0.0160(5) 0.0264(15) Uani 1 1 d . . . H16 H 0.6625 0.4044 -0.0298 0.032 Uiso 1 1 calc R . . C17 C 0.7250(2) 0.4316(4) 0.3433(4) 0.0193(14) Uani 1 1 d . . . C18 C 0.7244(2) 0.3833(5) 0.4444(5) 0.0274(16) Uani 1 1 d . . . H17 H 0.6978 0.3472 0.4551 0.033 Uiso 1 1 calc R . . C19 C 0.7633(2) 0.3885(5) 0.5291(5) 0.0292(16) Uani 1 1 d . . . H18 H 0.7625 0.3561 0.5988 0.035 Uiso 1 1 calc R . . C20 C 0.8027(2) 0.4384(5) 0.5159(6) 0.0335(19) Uani 1 1 d . . . H19 H 0.8293 0.4398 0.5744 0.040 Uiso 1 1 calc R . . C21 C 0.8034(2) 0.4873(5) 0.4154(5) 0.0283(16) Uani 1 1 d . . . H20 H 0.8305 0.5228 0.4053 0.034 Uiso 1 1 calc R . . C22 C 0.7647(2) 0.4842(4) 0.3305(5) 0.0253(15) Uani 1 1 d . . . H21 H 0.7650 0.5182 0.2626 0.030 Uiso 1 1 calc R . . C23 C 0.5919(2) 0.6945(4) 0.1498(5) 0.0215(14) Uani 1 1 d . . . C24 C 0.5862(3) 0.7828(5) 0.1788(6) 0.0346(17) Uani 1 1 d . . . C25 C 0.5956(2) 0.3101(4) 0.6567(5) 0.0240(15) Uani 1 1 d . . . C26 C 0.5885(2) 0.2249(4) 0.6920(6) 0.0297(15) Uani 1 1 d . . . C27 C 0.7173(2) 0.6206(4) 0.5878(5) 0.0182(13) Uani 1 1 d . . . C28 C 0.6949(2) 0.6241(4) 0.4714(5) 0.0207(14) Uani 1 1 d . . . H22 H 0.6628 0.6011 0.4575 0.025 Uiso 1 1 calc R . . C29 C 0.7192(3) 0.6605(5) 0.3773(5) 0.0271(16) Uani 1 1 d . . . H23 H 0.7033 0.6649 0.2999 0.033 Uiso 1 1 calc R . . C30 C 0.7678(2) 0.6912(5) 0.3969(5) 0.0294(16) Uani 1 1 d . . . H24 H 0.7848 0.7155 0.3318 0.035 Uiso 1 1 calc R . . C31 C 0.7905(2) 0.6864(4) 0.5073(5) 0.0254(14) Uani 1 1 d . . . H25 H 0.8236 0.7064 0.5187 0.030 Uiso 1 1 calc R . . C32 C 0.7655(2) 0.6523(4) 0.6046(5) 0.0241(14) Uani 1 1 d . . . H26 H 0.7812 0.6507 0.6825 0.029 Uiso 1 1 calc R . . C33 C 0.7269(2) 0.5735(4) 0.8352(5) 0.0209(14) Uani 1 1 d . . . C34 C 0.7658(2) 0.5201(4) 0.8241(5) 0.0262(16) Uani 1 1 d . . . H27 H 0.7663 0.4861 0.7563 0.031 Uiso 1 1 calc R . . C35 C 0.8044(3) 0.5161(5) 0.9125(6) 0.0352(19) Uani 1 1 d . . . H28 H 0.8311 0.4797 0.9042 0.042 Uiso 1 1 calc R . . C36 C 0.8034(2) 0.5648(5) 1.0108(6) 0.034(2) Uani 1 1 d . . . H29 H 0.8294 0.5619 1.0706 0.041 Uiso 1 1 calc R . . C37 C 0.7645(3) 0.6184(5) 1.0240(6) 0.0361(18) Uani 1 1 d . . . H30 H 0.7643 0.6526 1.0916 0.043 Uiso 1 1 calc R . . C38 C 0.7259(2) 0.6215(4) 0.9371(5) 0.0230(14) Uani 1 1 d . . . H31 H 0.6987 0.6566 0.9473 0.028 Uiso 1 1 calc R . . C39 C 0.6384(2) 0.6610(4) 0.7492(5) 0.0221(14) Uani 1 1 d . . . C40 C 0.6478(2) 0.7349(4) 0.6961(5) 0.0225(14) Uani 1 1 d . . . H32 H 0.6765 0.7416 0.6463 0.027 Uiso 1 1 calc R . . C41 C 0.6158(2) 0.7977(4) 0.7155(5) 0.0282(15) Uani 1 1 d . . . H33 H 0.6217 0.8459 0.6765 0.034 Uiso 1 1 calc R . . C42 C 0.5755(2) 0.7890(4) 0.7917(5) 0.0267(15) Uani 1 1 d . . . H34 H 0.5548 0.8325 0.8093 0.032 Uiso 1 1 calc R . . C43 C 0.5647(2) 0.7183(5) 0.8427(5) 0.0241(15) Uani 1 1 d . . . H35 H 0.5359 0.7129 0.8923 0.029 Uiso 1 1 calc R . . C44 C 0.5958(2) 0.6544(4) 0.8223(4) 0.0171(13) Uani 1 1 d . . . C45 C 0.5856(2) 0.5774(4) 0.8854(4) 0.0177(12) Uani 1 1 d . . . C46 C 0.52704(15) 0.4889(2) 0.9791(4) 0.0195(8) Uani 1 1 d . . . H36 H 0.5495 0.4897 1.0528 0.023 Uiso 1 1 calc R . . C47 C 0.5380(2) 0.4150(4) 0.9086(5) 0.0236(13) Uani 1 1 d . . . H37 H 0.5739 0.4150 0.8849 0.028 Uiso 1 1 calc R . . H38 H 0.5173 0.4147 0.8332 0.028 Uiso 1 1 calc R . . C48 C 0.52719(18) 0.3415(3) 0.9807(4) 0.0318(10) Uani 1 1 d . . . H39 H 0.5339 0.2953 0.9299 0.038 Uiso 1 1 calc R . . H40 H 0.5496 0.3392 1.0531 0.038 Uiso 1 1 calc R . . C49 C 0.0626(6) 0.4884(9) 0.3585(14) 0.193(11) Uani 1 1 d . . . H41 H 0.0758 0.4383 0.3313 0.290 Uiso 1 1 calc R . . H42 H 0.0905 0.5253 0.3682 0.290 Uiso 1 1 calc R . . H43 H 0.0385 0.5083 0.2981 0.290 Uiso 1 1 calc R . . C50 C 0.0403(11) 0.4796(19) 0.462(2) 0.36(2) Uani 1 1 d . . . H44 H 0.0260 0.5313 0.4798 0.430 Uiso 1 1 calc R . . H45 H 0.0680 0.4719 0.5213 0.430 Uiso 1 1 calc R . . C51 C 0.0000 0.4231(18) 0.5000 0.270(18) Uani 1 2 d S . . H46 H 0.0115 0.3900 0.5683 0.324 Uiso 0.50 1 calc PR . . H47 H -0.0115 0.3900 0.4317 0.324 Uiso 0.50 1 calc PR . . C52 C 0.9340(5) 0.5030(7) 0.1382(15) 0.156(7) Uani 1 1 d . . . H48 H 0.9112 0.4697 0.0908 0.234 Uiso 1 1 calc R . . H49 H 0.9145 0.5332 0.1965 0.234 Uiso 1 1 calc R . . H50 H 0.9586 0.4707 0.1819 0.234 Uiso 1 1 calc R . . C53 C 0.9615(5) 0.5580(7) 0.0531(16) 0.163(7) Uani 1 1 d . . . H51 H 0.9386 0.5791 -0.0102 0.196 Uiso 1 1 calc R . . H52 H 0.9776 0.6013 0.0981 0.196 Uiso 1 1 calc R . . C54 C 1.0000 0.5051(6) 0.0000 0.101(5) Uani 1 2 d S . . H53 H 1.0153 0.4717 0.0635 0.121 Uiso 0.50 1 calc PR . . H54 H 0.9847 0.4717 -0.0635 0.121 Uiso 0.50 1 calc PR . . 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 0.0254(2) 0.0220(3) 0.0248(2) -0.0026(2) -0.00169(18) -0.0044(2) Ag2 0.0251(2) 0.0225(3) 0.0277(2) 0.0031(2) -0.00194(18) 0.0044(2) P1 0.0176(7) 0.0202(9) 0.0148(6) -0.0003(6) -0.0002(5) -0.0009(6) P2 0.0194(7) 0.0219(9) 0.0149(6) 0.0015(6) 0.0015(5) 0.0040(6) F1 0.181(6) 0.030(3) 0.080(3) -0.016(2) 0.077(4) -0.026(3) F2 0.050(2) 0.048(3) 0.069(2) 0.0151(18) 0.0379(18) 0.0021(19) F3 0.052(2) 0.067(4) 0.137(4) 0.070(3) -0.052(2) -0.019(2) F4 0.033(2) 0.031(3) 0.315(9) -0.033(4) 0.037(3) 0.0022(19) F5 0.272(9) 0.064(4) 0.092(4) -0.044(3) -0.065(5) 0.052(5) F6 0.101(3) 0.019(3) 0.163(5) 0.010(3) 0.096(4) -0.003(2) N1 0.0186(19) 0.025(3) 0.0188(18) 0.0032(17) -0.0019(14) 0.0046(17) N2 0.0209(19) 0.020(2) 0.0124(17) -0.0071(15) 0.0029(14) -0.0008(15) O1 0.030(2) 0.035(3) 0.0226(18) 0.0028(18) 0.0046(15) 0.012(2) O2 0.027(2) 0.025(3) 0.038(3) -0.0035(19) -0.0027(19) -0.0059(19) O3 0.032(2) 0.037(3) 0.031(2) -0.0019(19) -0.0021(17) -0.010(2) O4 0.028(2) 0.022(3) 0.035(2) -0.0078(18) -0.0051(18) 0.000(2) O5 0.0229(16) 0.030(3) 0.0219(16) -0.0044(17) -0.0028(13) -0.0067(17) O6 0.0197(16) 0.027(2) 0.0204(16) 0.0036(17) 0.0014(12) 0.0054(16) C1 0.046(3) 0.023(2) 0.034(3) 0.005(2) 0.000(2) -0.002(2) C2 0.040(3) 0.037(4) 0.019(3) 0.002(3) 0.007(2) -0.003(3) C3 0.023(2) 0.024(2) 0.013(2) 0.0005(15) -0.0014(16) 0.0040(16) C4 0.026(3) 0.023(3) 0.012(2) 0.003(2) 0.006(2) -0.006(2) C5 0.020(3) 0.023(4) 0.020(3) 0.000(2) -0.002(2) 0.001(3) C6 0.019(3) 0.027(4) 0.027(3) -0.002(3) 0.001(2) -0.003(3) C7 0.020(3) 0.038(5) 0.041(3) 0.001(3) 0.007(3) -0.001(3) C8 0.025(3) 0.017(3) 0.032(3) -0.007(2) -0.007(2) 0.008(2) C9 0.028(3) 0.035(4) 0.019(3) 0.006(2) 0.000(2) 0.003(3) C10 0.019(3) 0.016(3) 0.016(2) -0.003(2) -0.007(2) -0.004(2) C11 0.021(3) 0.027(4) 0.016(2) 0.003(2) -0.003(2) 0.002(3) C12 0.023(3) 0.023(4) 0.018(2) 0.000(2) 0.001(2) 0.006(2) C13 0.024(3) 0.030(4) 0.022(3) 0.002(2) 0.000(2) 0.004(3) C14 0.034(4) 0.025(4) 0.025(3) 0.001(3) 0.015(3) 0.010(3) C15 0.032(3) 0.027(4) 0.022(3) -0.001(3) -0.004(3) 0.004(3) C16 0.028(3) 0.027(4) 0.024(3) -0.001(3) 0.005(2) 0.010(3) C17 0.023(3) 0.023(4) 0.012(2) 0.000(2) 0.004(2) 0.003(2) C18 0.028(3) 0.034(5) 0.021(3) 0.007(3) 0.001(2) 0.001(3) C19 0.034(4) 0.037(5) 0.016(3) 0.004(3) -0.006(3) 0.007(3) C20 0.028(3) 0.042(6) 0.030(3) -0.004(3) -0.013(3) 0.002(3) C21 0.022(3) 0.031(5) 0.032(3) -0.011(3) -0.005(2) -0.002(3) C22 0.030(3) 0.026(4) 0.020(3) -0.003(2) -0.001(2) 0.004(3) C23 0.023(3) 0.019(4) 0.023(3) 0.004(2) 0.006(2) 0.006(2) C24 0.040(4) 0.027(4) 0.038(3) 0.001(3) 0.021(3) 0.006(3) C25 0.030(3) 0.029(4) 0.013(2) 0.000(2) -0.002(2) 0.010(3) C26 0.020(3) 0.026(4) 0.043(3) 0.002(3) -0.005(2) 0.007(3) C27 0.021(3) 0.017(3) 0.016(2) 0.000(2) 0.008(2) -0.002(2) C28 0.020(3) 0.028(4) 0.014(2) -0.005(2) -0.005(2) -0.002(3) C29 0.031(3) 0.034(4) 0.016(3) 0.003(3) 0.001(2) -0.002(3) C30 0.034(4) 0.031(4) 0.023(3) 0.007(3) 0.001(3) 0.000(3) C31 0.023(3) 0.025(4) 0.028(3) 0.003(2) 0.006(2) -0.008(3) C32 0.023(3) 0.030(4) 0.019(2) -0.003(2) -0.002(2) -0.002(3) C33 0.017(3) 0.022(4) 0.023(3) 0.001(2) -0.003(2) -0.003(2) C34 0.025(3) 0.027(4) 0.027(3) -0.003(3) 0.003(2) 0.004(3) C35 0.032(4) 0.039(5) 0.034(3) 0.002(3) 0.003(3) 0.008(3) C36 0.027(3) 0.046(6) 0.030(3) 0.011(3) -0.005(3) -0.004(3) C37 0.038(4) 0.041(5) 0.029(3) -0.004(3) -0.010(3) 0.001(4) C38 0.027(3) 0.021(4) 0.021(3) 0.002(2) -0.004(2) 0.002(3) C39 0.025(3) 0.025(4) 0.017(2) -0.005(2) -0.001(2) -0.008(3) C40 0.027(3) 0.019(3) 0.022(3) 0.009(2) 0.001(2) -0.004(3) C41 0.034(3) 0.025(4) 0.026(3) 0.005(2) -0.001(2) 0.005(3) C42 0.034(3) 0.014(3) 0.031(3) 0.001(3) -0.010(3) 0.009(3) C43 0.029(3) 0.026(4) 0.018(3) -0.002(3) 0.002(2) 0.000(3) C44 0.017(3) 0.024(4) 0.010(2) 0.002(2) -0.004(2) -0.001(2) C45 0.018(2) 0.024(3) 0.012(2) -0.001(2) 0.0015(19) 0.000(2) C46 0.024(2) 0.0207(19) 0.0142(19) 0.0018(15) -0.0019(16) -0.0007(16) C47 0.028(3) 0.018(3) 0.025(3) -0.005(2) 0.006(2) 0.002(2) C48 0.042(3) 0.023(2) 0.030(3) -0.002(2) 0.005(2) 0.004(2) C49 0.206(16) 0.130(14) 0.239(18) -0.122(13) -0.172(15) 0.116(13) C50 0.41(4) 0.45(5) 0.22(3) 0.01(3) 0.03(3) -0.17(4) C51 0.16(2) 0.20(3) 0.45(6) 0.000 -0.04(3) 0.000 C52 0.127(10) 0.033(5) 0.31(2) 0.033(8) -0.056(11) -0.008(5) C53 0.137(10) 0.049(6) 0.30(2) -0.018(8) 0.082(12) -0.005(6) C54 0.093(8) 0.036(5) 0.173(14) 0.000 -0.057(9) 0.000 _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 O2 2.226(6) . ? Ag1 P1 2.3725(19) . ? Ag1 O5 2.534(4) . ? Ag2 O4 2.215(6) . ? Ag2 P2 2.3736(19) . ? Ag2 O6 2.561(3) 1_554 ? P1 C33 1.826(6) . ? P1 C27 1.828(5) . ? P1 C39 1.839(7) . ? P2 C17 1.820(6) . ? P2 C11 1.824(6) . ? P2 C10 1.856(6) . ? F1 C26 1.323(8) . ? F2 C26 1.301(7) . ? F3 C26 1.335(7) . ? F4 C24 1.249(7) . ? F5 C24 1.325(9) . ? F6 C24 1.240(8) . ? N1 C45 1.331(7) . ? N1 C46 1.457(6) . ? N1 H1 0.8800 . ? N2 C4 1.351(7) . ? N2 C3 1.483(6) . ? N2 H2 0.8800 . ? O1 C25 1.230(7) . ? O2 C25 1.256(8) . ? O3 C23 1.212(8) . ? O4 C23 1.260(7) . ? O5 C4 1.243(8) . ? O6 C45 1.253(7) . ? O6 Ag2 2.561(3) 1_556 ? C1 C2 1.507(9) . ? C1 C1 1.535(9) 2_656 ? C1 H3 0.9900 . ? C1 H4 0.9900 . ? C2 C3 1.521(9) . ? C2 H5 0.9900 . ? C2 H6 0.9900 . ? C3 C3 1.541(7) 2_656 ? C3 H7 1.0000 . ? C4 C5 1.473(10) . ? C5 C6 1.388(10) . ? C5 C10 1.422(8) . ? C6 C7 1.399(11) . ? C6 H8 0.9500 . ? C7 C8 1.402(8) . ? C7 H9 0.9500 . ? C8 C9 1.384(10) . ? C8 H10 0.9500 . ? C9 C10 1.373(10) . ? C9 H11 0.9500 . ? C11 C16 1.378(8) . ? C11 C12 1.395(8) . ? C12 C13 1.375(8) . ? C12 H12 0.9500 . ? C13 C14 1.416(9) . ? C13 H13 0.9500 . ? C14 C15 1.379(9) . ? C14 H14 0.9500 . ? C15 C16 1.401(8) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.390(9) . ? C17 C22 1.399(9) . ? C18 C19 1.386(8) . ? C18 H17 0.9500 . ? C19 C20 1.362(10) . ? C19 H18 0.9500 . ? C20 C21 1.392(10) . ? C20 H19 0.9500 . ? C21 C22 1.382(8) . ? C21 H20 0.9500 . ? C22 H21 0.9500 . ? C23 C24 1.564(10) . ? C25 C26 1.532(11) . ? C27 C32 1.402(8) . ? C27 C28 1.407(8) . ? C28 C29 1.380(8) . ? C28 H22 0.9500 . ? C29 C30 1.405(10) . ? C29 H23 0.9500 . ? C30 C31 1.353(9) . ? C30 H24 0.9500 . ? C31 C32 1.397(8) . ? C31 H25 0.9500 . ? C32 H26 0.9500 . ? C33 C34 1.389(9) . ? C33 C38 1.396(9) . ? C34 C35 1.406(9) . ? C34 H27 0.9500 . ? C35 C36 1.371(10) . ? C35 H28 0.9500 . ? C36 C37 1.394(11) . ? C36 H29 0.9500 . ? C37 C38 1.393(8) . ? C37 H30 0.9500 . ? C38 H31 0.9500 . ? C39 C44 1.401(7) . ? C39 C40 1.426(10) . ? C40 C41 1.393(10) . ? C40 H32 0.9500 . ? C41 C42 1.375(9) . ? C41 H33 0.9500 . ? C42 C43 1.374(10) . ? C42 H34 0.9500 . ? C43 C44 1.396(10) . ? C43 H35 0.9500 . ? C44 C45 1.525(9) . ? C46 C46 1.512(8) 2_657 ? C46 C47 1.522(7) . ? C46 H36 1.0000 . ? C47 C48 1.525(8) . ? C47 H37 0.9900 . ? C47 H38 0.9900 . ? C48 C48 1.509(9) 2_657 ? C48 H39 0.9900 . ? C48 H40 0.9900 . ? C49 C50 1.30(3) . ? C49 H41 0.9800 . ? C49 H42 0.9800 . ? C49 H43 0.9800 . ? C50 C51 1.51(3) . ? C50 H44 0.9900 . ? C50 H45 0.9900 . ? C51 C50 1.51(3) 2_556 ? C51 H46 0.9900 . ? C51 H47 0.9900 . ? C52 C53 1.527(17) . ? C52 H48 0.9800 . ? C52 H49 0.9800 . ? C52 H50 0.9800 . ? C53 C54 1.493(13) . ? C53 H51 0.9900 . ? C53 H52 0.9900 . ? C54 C53 1.493(13) 2_755 ? C54 H53 0.9900 . ? C54 H54 0.9900 . ? 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 O2 Ag1 P1 151.06(12) . . ? O2 Ag1 O5 95.06(17) . . ? P1 Ag1 O5 112.27(13) . . ? O4 Ag2 P2 154.02(12) . . ? O4 Ag2 O6 91.88(16) . 1_554 ? P2 Ag2 O6 111.75(13) . 1_554 ? C33 P1 C27 102.7(3) . . ? C33 P1 C39 106.5(3) . . ? C27 P1 C39 101.9(3) . . ? C33 P1 Ag1 115.9(2) . . ? C27 P1 Ag1 106.8(2) . . ? C39 P1 Ag1 120.6(2) . . ? C17 P2 C11 101.6(3) . . ? C17 P2 C10 106.5(3) . . ? C11 P2 C10 101.6(3) . . ? C17 P2 Ag2 116.2(2) . . ? C11 P2 Ag2 106.4(2) . . ? C10 P2 Ag2 121.8(2) . . ? C45 N1 C46 120.2(5) . . ? C45 N1 H1 119.9 . . ? C46 N1 H1 119.9 . . ? C4 N2 C3 129.3(5) . . ? C4 N2 H2 115.4 . . ? C3 N2 H2 115.4 . . ? C25 O2 Ag1 111.8(5) . . ? C23 O4 Ag2 113.4(5) . . ? C4 O5 Ag1 120.8(4) . . ? C45 O6 Ag2 117.5(3) . 1_556 ? C2 C1 C1 110.4(4) . 2_656 ? C2 C1 H3 109.6 . . ? C1 C1 H3 109.6 2_656 . ? C2 C1 H4 109.6 . . ? C1 C1 H4 109.6 2_656 . ? H3 C1 H4 108.1 . . ? C1 C2 C3 111.7(4) . . ? C1 C2 H5 109.3 . . ? C3 C2 H5 109.3 . . ? C1 C2 H6 109.3 . . ? C3 C2 H6 109.3 . . ? H5 C2 H6 107.9 . . ? N2 C3 C2 112.9(4) . . ? N2 C3 C3 113.1(3) . 2_656 ? C2 C3 C3 110.0(3) . 2_656 ? N2 C3 H7 106.8 . . ? C2 C3 H7 106.8 . . ? C3 C3 H7 106.8 2_656 . ? O5 C4 N2 124.3(6) . . ? O5 C4 C5 119.4(5) . . ? N2 C4 C5 116.2(5) . . ? C6 C5 C10 118.3(6) . . ? C6 C5 C4 119.6(5) . . ? C10 C5 C4 122.1(6) . . ? C5 C6 C7 122.4(6) . . ? C5 C6 H8 118.8 . . ? C7 C6 H8 118.8 . . ? C6 C7 C8 117.7(7) . . ? C6 C7 H9 121.1 . . ? C8 C7 H9 121.1 . . ? C9 C8 C7 120.5(6) . . ? C9 C8 H10 119.7 . . ? C7 C8 H10 119.7 . . ? C10 C9 C8 121.4(6) . . ? C10 C9 H11 119.3 . . ? C8 C9 H11 119.3 . . ? C9 C10 C5 119.5(6) . . ? C9 C10 P2 118.0(4) . . ? C5 C10 P2 122.4(5) . . ? C16 C11 C12 118.6(5) . . ? C16 C11 P2 117.9(4) . . ? C12 C11 P2 123.3(4) . . ? C13 C12 C11 120.9(5) . . ? C13 C12 H12 119.6 . . ? C11 C12 H12 119.6 . . ? C12 C13 C14 120.3(6) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C15 C14 C13 118.9(6) . . ? C15 C14 H14 120.6 . . ? C13 C14 H14 120.6 . . ? C14 C15 C16 119.9(6) . . ? C14 C15 H15 120.1 . . ? C16 C15 H15 120.1 . . ? C11 C16 C15 121.4(6) . . ? C11 C16 H16 119.3 . . ? C15 C16 H16 119.3 . . ? C18 C17 C22 119.0(6) . . ? C18 C17 P2 123.0(5) . . ? C22 C17 P2 117.8(4) . . ? C19 C18 C17 119.1(6) . . ? C19 C18 H17 120.5 . . ? C17 C18 H17 120.5 . . ? C20 C19 C18 122.3(6) . . ? C20 C19 H18 118.9 . . ? C18 C19 H18 118.9 . . ? C19 C20 C21 119.1(6) . . ? C19 C20 H19 120.4 . . ? C21 C20 H19 120.4 . . ? C22 C21 C20 119.8(6) . . ? C22 C21 H20 120.1 . . ? C20 C21 H20 120.1 . . ? C21 C22 C17 120.7(6) . . ? C21 C22 H21 119.6 . . ? C17 C22 H21 119.6 . . ? O3 C23 O4 129.8(7) . . ? O3 C23 C24 117.3(6) . . ? O4 C23 C24 112.8(6) . . ? F6 C24 F4 111.5(8) . . ? F6 C24 F5 102.4(8) . . ? F4 C24 F5 102.7(7) . . ? F6 C24 C23 114.9(5) . . ? F4 C24 C23 114.1(6) . . ? F5 C24 C23 109.8(6) . . ? O1 C25 O2 129.3(7) . . ? O1 C25 C26 116.1(6) . . ? O2 C25 C26 114.6(6) . . ? F2 C26 F1 106.6(6) . . ? F2 C26 F3 105.0(5) . . ? F1 C26 F3 104.8(6) . . ? F2 C26 C25 115.6(6) . . ? F1 C26 C25 112.5(5) . . ? F3 C26 C25 111.6(6) . . ? C32 C27 C28 118.5(5) . . ? C32 C27 P1 123.0(4) . . ? C28 C27 P1 118.3(4) . . ? C29 C28 C27 120.5(6) . . ? C29 C28 H22 119.7 . . ? C27 C28 H22 119.7 . . ? C28 C29 C30 119.5(6) . . ? C28 C29 H23 120.3 . . ? C30 C29 H23 120.3 . . ? C31 C30 C29 120.8(6) . . ? C31 C30 H24 119.6 . . ? C29 C30 H24 119.6 . . ? C30 C31 C32 120.4(6) . . ? C30 C31 H25 119.8 . . ? C32 C31 H25 119.8 . . ? C31 C32 C27 120.2(5) . . ? C31 C32 H26 119.9 . . ? C27 C32 H26 119.9 . . ? C34 C33 C38 119.1(6) . . ? C34 C33 P1 117.9(5) . . ? C38 C33 P1 123.0(5) . . ? C33 C34 C35 120.4(6) . . ? C33 C34 H27 119.8 . . ? C35 C34 H27 119.8 . . ? C36 C35 C34 119.7(7) . . ? C36 C35 H28 120.1 . . ? C34 C35 H28 120.1 . . ? C35 C36 C37 120.7(6) . . ? C35 C36 H29 119.7 . . ? C37 C36 H29 119.7 . . ? C38 C37 C36 119.5(7) . . ? C38 C37 H30 120.3 . . ? C36 C37 H30 120.3 . . ? C37 C38 C33 120.6(6) . . ? C37 C38 H31 119.7 . . ? C33 C38 H31 119.7 . . ? C44 C39 C40 117.0(6) . . ? C44 C39 P1 124.3(5) . . ? C40 C39 P1 118.6(4) . . ? C41 C40 C39 121.4(6) . . ? C41 C40 H32 119.3 . . ? C39 C40 H32 119.3 . . ? C42 C41 C40 119.3(6) . . ? C42 C41 H33 120.3 . . ? C40 C41 H33 120.3 . . ? C43 C42 C41 120.8(6) . . ? C43 C42 H34 119.6 . . ? C41 C42 H34 119.6 . . ? C42 C43 C44 120.6(6) . . ? C42 C43 H35 119.7 . . ? C44 C43 H35 119.7 . . ? C43 C44 C39 120.8(6) . . ? C43 C44 C45 120.3(5) . . ? C39 C44 C45 118.8(6) . . ? O6 C45 N1 122.2(6) . . ? O6 C45 C44 119.0(5) . . ? N1 C45 C44 118.7(5) . . ? N1 C46 C46 111.3(3) . 2_657 ? N1 C46 C47 111.1(4) . . ? C46 C46 C47 110.1(3) 2_657 . ? N1 C46 H36 108.1 . . ? C46 C46 H36 108.1 2_657 . ? C47 C46 H36 108.1 . . ? C46 C47 C48 113.0(4) . . ? C46 C47 H37 109.0 . . ? C48 C47 H37 109.0 . . ? C46 C47 H38 109.0 . . ? C48 C47 H38 109.0 . . ? H37 C47 H38 107.8 . . ? C48 C48 C47 109.5(4) 2_657 . ? C48 C48 H39 109.8 2_657 . ? C47 C48 H39 109.8 . . ? C48 C48 H40 109.8 2_657 . ? C47 C48 H40 109.8 . . ? H39 C48 H40 108.2 . . ? C50 C49 H41 109.5 . . ? C50 C49 H42 109.5 . . ? H41 C49 H42 109.5 . . ? C50 C49 H43 109.5 . . ? H41 C49 H43 109.5 . . ? H42 C49 H43 109.5 . . ? C49 C50 C51 131(3) . . ? C49 C50 H44 104.6 . . ? C51 C50 H44 104.6 . . ? C49 C50 H45 104.6 . . ? C51 C50 H45 104.6 . . ? H44 C50 H45 105.7 . . ? C50 C51 C50 100(4) . 2_556 ? C50 C51 H46 111.9 . . ? C50 C51 H46 111.9 2_556 . ? C50 C51 H47 111.9 . . ? C50 C51 H47 111.9 2_556 . ? H46 C51 H47 109.6 . . ? C53 C52 H48 109.5 . . ? C53 C52 H49 109.5 . . ? H48 C52 H49 109.5 . . ? C53 C52 H50 109.5 . . ? H48 C52 H50 109.5 . . ? H49 C52 H50 109.5 . . ? C54 C53 C52 101.3(10) . . ? C54 C53 H51 111.5 . . ? C52 C53 H51 111.5 . . ? C54 C53 H52 111.5 . . ? C52 C53 H52 111.5 . . ? H51 C53 H52 109.3 . . ? C53 C54 C53 104.7(11) 2_755 . ? C53 C54 H53 110.8 2_755 . ? C53 C54 H53 110.8 . . ? C53 C54 H54 110.8 2_755 . ? C53 C54 H54 110.8 . . ? H53 C54 H54 108.9 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.73 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.920 _refine_diff_density_min -0.533 _refine_diff_density_rms 0.074 # Attachment '- 3d.cif' data_b10073new _database_code_depnum_ccdc_archive 'CCDC 803740' #TrackingRef '- 3d.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C22 H20 Ag Cl N O P' _chemical_formula_sum 'C22 H20 Ag Cl N O P' _chemical_formula_weight 488.68 _chemical_absolute_configuration unk 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2 _symmetry_space_group_name_Hall 'P 2 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' '-x, -y, z' _cell_length_a 9.6784(5) _cell_length_b 24.3310(13) _cell_length_c 8.8933(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2094.24(18) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9973 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 21.54 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.550 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 984 _exptl_absorpt_coefficient_mu 1.178 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9435 _exptl_absorpt_correction_T_max 0.9826 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 139393 _diffrn_reflns_av_R_equivalents 0.1282 _diffrn_reflns_av_sigmaI/netI 0.0466 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.67 _diffrn_reflns_theta_max 29.57 _reflns_number_total 5884 _reflns_number_gt 4861 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0285P)^2^+1.2887P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.01(2) _refine_ls_number_reflns 5884 _refine_ls_number_parameters 244 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0561 _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_ref 0.0732 _refine_ls_wR_factor_gt 0.0666 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _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 0.38569(3) 0.545084(10) 0.69551(3) 0.02544(7) Uani 1 1 d . . . Cl1 Cl 0.34642(8) 0.45318(4) 0.59614(10) 0.02874(18) Uani 1 1 d . . . P1 P 0.32598(9) 0.62647(3) 0.82812(10) 0.01812(18) Uani 1 1 d . . . O1 O 0.1960(2) 0.60867(10) 0.5508(3) 0.0212(5) Uani 1 1 d . . . N1 N 0.0004(3) 0.55831(10) 0.5508(3) 0.0190(6) Uani 1 1 d . . . H1 H -0.0779 0.5508 0.5968 0.023 Uiso 1 1 calc R . . C1 C 0.3945(4) 0.68749(13) 0.7353(3) 0.0205(6) Uani 1 1 d . . . C2 C 0.5380(4) 0.69038(15) 0.7203(4) 0.0284(8) Uani 1 1 d . . . H2 H 0.5937 0.6607 0.7542 0.034 Uiso 1 1 calc R . . C3 C 0.5997(5) 0.73600(16) 0.6564(4) 0.0387(10) Uani 1 1 d . . . H3 H 0.6975 0.7384 0.6505 0.046 Uiso 1 1 calc R . . C4 C 0.5176(5) 0.77834(17) 0.6010(4) 0.0395(11) Uani 1 1 d . . . H4 H 0.5597 0.8095 0.5556 0.047 Uiso 1 1 calc R . . C5 C 0.3754(5) 0.77537(15) 0.6114(4) 0.0358(9) Uani 1 1 d . . . H5 H 0.3195 0.8041 0.5724 0.043 Uiso 1 1 calc R . . C6 C 0.3146(4) 0.72996(14) 0.6794(4) 0.0266(7) Uani 1 1 d . . . H6 H 0.2169 0.7281 0.6876 0.032 Uiso 1 1 calc R . . C7 C 0.3985(4) 0.63155(14) 1.0175(4) 0.0217(7) Uani 1 1 d . . . C8 C 0.4287(4) 0.68152(16) 1.0857(4) 0.0306(9) Uani 1 1 d . . . H8 H 0.4184 0.7147 1.0305 0.037 Uiso 1 1 calc R . . C9 C 0.4737(4) 0.68329(18) 1.2336(4) 0.0358(10) Uani 1 1 d . . . H9 H 0.4932 0.7176 1.2802 0.043 Uiso 1 1 calc R . . C10 C 0.4901(5) 0.6353(2) 1.3123(6) 0.0541(12) Uani 1 1 d . . . H10 H 0.5207 0.6364 1.4137 0.065 Uiso 1 1 calc R . . C11 C 0.4623(6) 0.5852(2) 1.2454(5) 0.0543(14) Uani 1 1 d . . . H11 H 0.4749 0.5520 1.3002 0.065 Uiso 1 1 calc R . . C12 C 0.4165(4) 0.58357(16) 1.0987(5) 0.0362(10) Uani 1 1 d . . . H12 H 0.3970 0.5492 1.0529 0.043 Uiso 1 1 calc R . . C13 C 0.1411(3) 0.64069(12) 0.8568(3) 0.0174(7) Uani 1 1 d . . . C14 C 0.0396(3) 0.62382(13) 0.7532(4) 0.0179(7) Uani 1 1 d . . . C15 C 0.0836(3) 0.59669(13) 0.6090(4) 0.0162(6) Uani 1 1 d . . . C16 C 0.0350(3) 0.52831(12) 0.4133(4) 0.0179(7) Uani 1 1 d . . . H16 H 0.1373 0.5224 0.4121 0.021 Uiso 1 1 calc R . . C17 C -0.0032(4) 0.55999(14) 0.2733(4) 0.0276(8) Uani 1 1 d . . . H17A H 0.0458 0.5957 0.2733 0.033 Uiso 1 1 calc R . . H17B H -0.1037 0.5675 0.2739 0.033 Uiso 1 1 calc R . . C18 C 0.0339(5) 0.52841(15) 0.1319(4) 0.0329(9) Uani 1 1 d . . . H18A H 0.1355 0.5242 0.1257 0.039 Uiso 1 1 calc R . . H18B H 0.0028 0.5493 0.0426 0.039 Uiso 1 1 calc R . . C19 C -0.0995(4) 0.63280(14) 0.7845(4) 0.0273(8) Uani 1 1 d . . . H19 H -0.1678 0.6217 0.7140 0.033 Uiso 1 1 calc R . . C20 C -0.1389(4) 0.65758(16) 0.9170(4) 0.0314(8) Uani 1 1 d . . . H20 H -0.2342 0.6631 0.9377 0.038 Uiso 1 1 calc R . . C21 C -0.0419(4) 0.67438(15) 1.0189(4) 0.0268(8) Uani 1 1 d . . . H21 H -0.0699 0.6919 1.1093 0.032 Uiso 1 1 calc R . . C22 C 0.0974(4) 0.66588(13) 0.9903(4) 0.0218(7) Uani 1 1 d . . . H22 H 0.1641 0.6773 1.0622 0.026 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 0.02544(11) 0.02396(11) 0.02693(12) -0.00467(12) -0.00205(12) 0.00577(12) Cl1 0.0171(3) 0.0228(4) 0.0463(5) -0.0066(4) -0.0021(3) -0.0012(3) P1 0.0176(4) 0.0193(4) 0.0174(5) -0.0005(3) -0.0029(3) -0.0015(3) O1 0.0186(12) 0.0265(12) 0.0184(12) -0.0032(10) 0.0014(9) -0.0052(9) N1 0.0197(13) 0.0207(15) 0.0166(14) -0.0035(11) 0.0022(11) -0.0041(10) C1 0.0237(16) 0.0230(15) 0.0150(15) -0.0035(11) -0.0016(14) -0.0049(14) C2 0.0273(18) 0.0315(19) 0.026(2) -0.0063(16) 0.0049(15) -0.0009(15) C3 0.041(2) 0.041(2) 0.034(2) -0.0086(17) 0.0158(19) -0.015(2) C4 0.066(3) 0.031(2) 0.021(2) -0.0050(17) 0.007(2) -0.024(2) C5 0.057(3) 0.0265(18) 0.0241(19) 0.0060(15) -0.011(2) -0.008(2) C6 0.0308(18) 0.0280(17) 0.0212(18) 0.0008(16) -0.0081(16) -0.0066(14) C7 0.0170(16) 0.0293(16) 0.0188(16) -0.0030(13) -0.0027(14) -0.0032(15) C8 0.034(2) 0.0309(19) 0.027(2) 0.0022(16) -0.0121(16) -0.0069(15) C9 0.044(2) 0.039(2) 0.025(2) -0.0069(17) -0.0125(17) -0.0088(18) C10 0.070(3) 0.067(3) 0.026(2) 0.000(3) -0.020(2) 0.000(3) C11 0.086(4) 0.047(3) 0.029(2) 0.011(2) -0.021(2) 0.000(3) C12 0.048(3) 0.0278(19) 0.032(2) 0.0053(17) -0.0092(19) -0.0020(18) C13 0.0181(17) 0.0158(14) 0.0184(15) 0.0018(12) 0.0011(12) -0.0010(12) C14 0.0205(16) 0.0176(15) 0.0156(15) -0.0007(12) 0.0001(12) 0.0019(13) C15 0.0155(16) 0.0200(15) 0.0132(15) 0.0031(12) -0.0041(11) -0.0006(12) C16 0.0216(16) 0.0210(16) 0.0111(15) -0.0031(12) 0.0027(13) -0.0035(12) C17 0.045(2) 0.0203(17) 0.0178(19) 0.0044(13) -0.0002(15) -0.0073(14) C18 0.056(3) 0.027(2) 0.0155(18) 0.0037(14) -0.0004(17) -0.0140(18) C19 0.0225(17) 0.0333(17) 0.0261(19) -0.0066(15) -0.0022(17) -0.0002(15) C20 0.0211(19) 0.042(2) 0.031(2) -0.0071(17) 0.0026(15) 0.0029(15) C21 0.031(2) 0.0291(19) 0.0200(19) -0.0035(15) 0.0034(15) 0.0073(15) C22 0.0283(18) 0.0198(15) 0.0173(16) -0.0030(12) -0.0021(15) 0.0025(14) _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 2.3761(9) . ? Ag1 Cl1 2.4343(9) . ? Ag1 Cl1 2.7395(8) 4_665 ? Ag1 Ag1 3.1159(5) 4_665 ? Cl1 Ag1 2.7396(8) 4_665 ? P1 C1 1.824(3) . ? P1 C7 1.829(3) . ? P1 C13 1.840(3) . ? O1 C15 1.239(4) . ? N1 C15 1.337(4) . ? N1 C16 1.463(4) . ? N1 H1 0.8800 . ? C1 C6 1.383(5) . ? C1 C2 1.397(5) . ? C2 C3 1.382(5) . ? C2 H2 0.9500 . ? C3 C4 1.391(6) . ? C3 H3 0.9500 . ? C4 C5 1.382(7) . ? C4 H4 0.9500 . ? C5 C6 1.390(5) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.384(5) . ? C7 C8 1.390(5) . ? C8 C9 1.387(5) . ? C8 H8 0.9500 . ? C9 C10 1.371(6) . ? C9 H9 0.9500 . ? C10 C11 1.382(7) . ? C10 H10 0.9500 . ? C11 C12 1.378(6) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C22 1.402(4) . ? C13 C14 1.408(4) . ? C14 C19 1.392(5) . ? C14 C15 1.504(4) . ? C16 C17 1.510(5) . ? C16 C16 1.535(6) 4_565 ? C16 H16 1.0000 . ? C17 C18 1.517(5) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C18 1.530(7) 4_565 ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.377(5) . ? C19 H19 0.9500 . ? C20 C21 1.367(5) . ? C20 H20 0.9500 . ? C21 C22 1.387(5) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? 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 Cl1 155.20(3) . . ? P1 Ag1 Cl1 112.17(3) . 4_665 ? Cl1 Ag1 Cl1 92.57(3) . 4_665 ? P1 Ag1 Ag1 139.42(2) . 4_665 ? Cl1 Ag1 Ag1 57.60(2) . 4_665 ? Cl1 Ag1 Ag1 48.61(2) 4_665 4_665 ? Ag1 Cl1 Ag1 73.80(2) . 4_665 ? C1 P1 C7 102.85(15) . . ? C1 P1 C13 105.27(15) . . ? C7 P1 C13 103.45(15) . . ? C1 P1 Ag1 111.43(11) . . ? C7 P1 Ag1 114.84(11) . . ? C13 P1 Ag1 117.51(10) . . ? C15 N1 C16 122.3(3) . . ? C15 N1 H1 118.9 . . ? C16 N1 H1 118.9 . . ? C6 C1 C2 118.9(3) . . ? C6 C1 P1 124.6(3) . . ? C2 C1 P1 116.5(3) . . ? C3 C2 C1 120.6(4) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 C4 119.6(4) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C5 C4 C3 120.4(4) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? C4 C5 C6 119.5(4) . . ? C4 C5 H5 120.3 . . ? C6 C5 H5 120.3 . . ? C1 C6 C5 120.9(4) . . ? C1 C6 H6 119.5 . . ? C5 C6 H6 119.5 . . ? C12 C7 C8 119.0(3) . . ? C12 C7 P1 118.2(3) . . ? C8 C7 P1 122.8(3) . . ? C9 C8 C7 120.5(4) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? C10 C9 C8 119.6(4) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? C9 C10 C11 120.6(4) . . ? C9 C10 H10 119.7 . . ? C11 C10 H10 119.7 . . ? C12 C11 C10 119.7(4) . . ? C12 C11 H11 120.2 . . ? C10 C11 H11 120.2 . . ? C11 C12 C7 120.7(4) . . ? C11 C12 H12 119.7 . . ? C7 C12 H12 119.7 . . ? C22 C13 C14 118.1(3) . . ? C22 C13 P1 119.5(2) . . ? C14 C13 P1 122.2(2) . . ? C19 C14 C13 119.9(3) . . ? C19 C14 C15 120.9(3) . . ? C13 C14 C15 119.2(3) . . ? O1 C15 N1 122.1(3) . . ? O1 C15 C14 120.1(3) . . ? N1 C15 C14 117.8(3) . . ? N1 C16 C17 112.2(3) . . ? N1 C16 C16 110.3(2) . 4_565 ? C17 C16 C16 110.5(2) . 4_565 ? N1 C16 H16 107.9 . . ? C17 C16 H16 107.9 . . ? C16 C16 H16 107.9 4_565 . ? C16 C17 C18 111.5(3) . . ? C16 C17 H17A 109.3 . . ? C18 C17 H17A 109.3 . . ? C16 C17 H17B 109.3 . . ? C18 C17 H17B 109.3 . . ? H17A C17 H17B 108.0 . . ? C17 C18 C18 110.9(3) . 4_565 ? C17 C18 H18A 109.5 . . ? C18 C18 H18A 109.5 4_565 . ? C17 C18 H18B 109.5 . . ? C18 C18 H18B 109.5 4_565 . ? H18A C18 H18B 108.1 . . ? C20 C19 C14 120.5(3) . . ? C20 C19 H19 119.8 . . ? C14 C19 H19 119.8 . . ? C21 C20 C19 120.5(3) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C20 C21 C22 120.1(3) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C21 C22 C13 120.9(3) . . ? C21 C22 H22 119.6 . . ? C13 C22 H22 119.6 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 29.57 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.032 _refine_diff_density_min -0.468 _refine_diff_density_rms 0.093 # Attachment '- 4.cif' data_b10074orthchir2 _database_code_depnum_ccdc_archive 'CCDC 803741' #TrackingRef '- 4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H40 Ag N2 O2 P2, C F3 O4 S' _chemical_formula_sum 'C45 H40 Ag F3 N2 O6 P2 S' _chemical_formula_weight 963.66 _chemical_absolute_configuration unk 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' 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M C222(1) _symmetry_space_group_name_Hall 'C 2c 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x, y, -z+1/2' '-x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' _cell_length_a 17.5960(12) _cell_length_b 18.9475(12) _cell_length_c 14.3780(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4793.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6175 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 20.24 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.335 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1968 _exptl_absorpt_coefficient_mu 0.588 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9723 _exptl_absorpt_correction_T_max 0.9855 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 49982 _diffrn_reflns_av_R_equivalents 0.0951 _diffrn_reflns_av_sigmaI/netI 0.0714 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 28.28 _reflns_number_total 5952 _reflns_number_gt 4340 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0580P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.02(3) _refine_ls_number_reflns 5952 _refine_ls_number_parameters 303 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0775 _refine_ls_R_factor_gt 0.0518 _refine_ls_wR_factor_ref 0.1148 _refine_ls_wR_factor_gt 0.1069 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.046 _refine_ls_shift/su_mean 0.002 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 0.78560(2) 0.5000 0.5000 0.03804(13) Uani 1 2 d S . . P1 P 0.76969(6) 0.37454(5) 0.48365(6) 0.0352(3) Uani 1 1 d . . . O3 O 0.8407(4) 0.4659(4) 0.0692(4) 0.136(3) Uani 1 1 d . . . O1 O 0.84163(17) 0.41643(17) 0.6415(2) 0.0464(8) Uani 1 1 d . . . F3 F 0.7495(5) 0.5686(5) 0.1695(4) 0.105(3) Uani 0.50 1 d P . . F2 F 0.7209(4) 0.6257(3) 0.0492(7) 0.102(3) Uani 0.50 1 d P . . N1 N 0.9688(2) 0.41992(19) 0.6570(2) 0.0351(9) Uani 1 1 d . . . H1 H 1.0125 0.3994 0.6448 0.042 Uiso 1 1 calc R . . C15 C 0.9255(3) 0.2147(2) 0.4441(3) 0.0541(14) Uani 1 1 d . . . H15 H 0.9296 0.1742 0.4054 0.065 Uiso 1 1 calc R . . C17 C 0.9756(3) 0.2870(2) 0.5630(3) 0.0441(12) Uani 1 1 d . . . H17 H 1.0150 0.2972 0.6062 0.053 Uiso 1 1 calc R . . C16 C 0.9817(3) 0.2290(2) 0.5065(4) 0.0541(12) Uani 1 1 d . . . H16 H 1.0249 0.1991 0.5108 0.065 Uiso 1 1 calc R . . C2 C 0.7413(3) 0.3966(3) 0.2985(3) 0.0464(12) Uani 1 1 d . . . H2 H 0.7727 0.4368 0.3081 0.056 Uiso 1 1 calc R . . C12 C 0.6981(3) 0.2666(3) 0.5840(3) 0.0621(15) Uani 1 1 d . . . H12 H 0.7292 0.2353 0.5492 0.074 Uiso 1 1 calc R . . C5 C 0.6490(4) 0.2813(3) 0.2709(3) 0.0708(18) Uani 1 1 d . . . H5 H 0.6166 0.2417 0.2620 0.085 Uiso 1 1 calc R . . C13 C 0.8543(2) 0.31822(18) 0.4939(3) 0.0372(9) Uani 1 1 d . . . C9 C 0.6083(3) 0.3545(4) 0.6847(4) 0.0671(16) Uani 1 1 d . . . H9 H 0.5772 0.3850 0.7207 0.081 Uiso 1 1 calc R . . C18 C 0.9123(3) 0.3316(2) 0.5582(3) 0.0373(10) Uani 1 1 d . . . F1 F 0.6948(4) 0.5157(5) 0.0458(5) 0.106(4) Uani 0.50 1 d P . . C4 C 0.6640(4) 0.3263(3) 0.1973(3) 0.0760(19) Uani 1 1 d . . . H4 H 0.6425 0.3176 0.1378 0.091 Uiso 1 1 calc R . . C24 C 0.7460(7) 0.5666(7) 0.0841(12) 0.086(5) Uani 0.50 1 d P . . C14 C 0.8618(3) 0.2587(2) 0.4361(3) 0.0489(12) Uani 1 1 d . . . H14 H 0.8236 0.2484 0.3914 0.059 Uiso 1 1 calc R . . C6 C 0.6808(3) 0.2936(3) 0.3567(3) 0.0603(15) Uani 1 1 d . . . H6 H 0.6710 0.2620 0.4065 0.072 Uiso 1 1 calc R . . S1 S 0.83781(16) 0.54375(18) 0.03399(19) 0.0561(7) Uani 0.50 1 d P . . O2 O 0.8676(8) 0.6079(7) 0.1101(14) 0.129(8) Uani 0.50 1 d P . . C11 C 0.6474(4) 0.2393(4) 0.6470(4) 0.0754(18) Uani 1 1 d . . . H11 H 0.6437 0.1898 0.6565 0.091 Uiso 1 1 calc R . . C22 C 0.9685(3) 0.6161(3) 0.7137(5) 0.0636(16) Uani 1 1 d . . . H22A H 0.9186 0.6197 0.7451 0.076 Uiso 1 1 calc R . . H22B H 0.9744 0.6576 0.6726 0.076 Uiso 1 1 calc R . . C19 C 0.9054(2) 0.3929(2) 0.6226(3) 0.0333(9) Uani 1 1 d . . . C20 C 0.9675(2) 0.48354(19) 0.7151(3) 0.0353(11) Uani 1 1 d . . . H20 H 0.9186 0.4841 0.7506 0.042 Uiso 1 1 calc R . . C10 C 0.6022(3) 0.2851(4) 0.6961(4) 0.0627(16) Uani 1 1 d . . . H10 H 0.5659 0.2669 0.7388 0.075 Uiso 1 1 calc R . . C7 C 0.7050(3) 0.3388(2) 0.5697(3) 0.0436(11) Uani 1 1 d . . . C1 C 0.7267(3) 0.3513(2) 0.3713(2) 0.0370(10) Uani 1 1 d . . . C8 C 0.6597(3) 0.3836(3) 0.6211(3) 0.0508(13) Uani 1 1 d . . . H8 H 0.6632 0.4333 0.6134 0.061 Uiso 1 1 calc R . . C3 C 0.7105(4) 0.3839(3) 0.2113(3) 0.0643(15) Uani 1 1 d . . . H3 H 0.7214 0.4149 0.1611 0.077 Uiso 1 1 calc R . . C21 C 0.9707(3) 0.5493(2) 0.6557(4) 0.0470(13) Uani 1 1 d . . . H21A H 0.9272 0.5493 0.6121 0.056 Uiso 1 1 calc R . . H21B H 1.0180 0.5488 0.6184 0.056 Uiso 1 1 calc R . . O5 O 0.8858(7) 0.6130(10) 0.0678(9) 0.097(5) Uani 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0457(2) 0.0328(2) 0.0357(2) -0.0090(2) 0.000 0.000 P1 0.0490(6) 0.0340(5) 0.0225(5) -0.0040(4) 0.0046(5) -0.0053(4) O3 0.139(5) 0.192(7) 0.077(3) 0.021(4) 0.005(3) 0.072(5) O1 0.0371(17) 0.059(2) 0.0436(18) -0.0209(15) 0.0007(14) 0.0054(16) F3 0.131(6) 0.155(7) 0.028(3) 0.003(4) 0.030(4) 0.070(5) F2 0.078(5) 0.060(4) 0.167(7) 0.024(4) -0.001(5) 0.025(4) N1 0.035(2) 0.033(2) 0.0369(19) -0.0016(16) 0.0078(16) 0.0056(18) C15 0.096(4) 0.027(2) 0.039(3) 0.001(2) 0.026(3) 0.015(3) C17 0.059(3) 0.036(3) 0.037(2) 0.006(2) 0.013(2) 0.012(2) C16 0.087(3) 0.042(2) 0.033(2) 0.019(3) 0.017(3) 0.020(2) C2 0.062(3) 0.050(3) 0.028(2) 0.0001(19) 0.000(2) -0.014(2) C12 0.077(4) 0.059(3) 0.050(3) 0.019(3) 0.024(3) 0.002(3) C5 0.105(5) 0.069(4) 0.039(3) -0.020(3) -0.001(3) -0.044(4) C13 0.064(2) 0.0300(18) 0.0181(17) 0.003(2) 0.011(2) -0.0026(16) C9 0.058(4) 0.101(5) 0.042(3) -0.021(3) 0.009(3) -0.005(3) C18 0.048(3) 0.035(2) 0.029(2) 0.0037(18) 0.0135(19) 0.001(2) F1 0.050(3) 0.139(9) 0.128(6) 0.065(7) -0.002(3) -0.014(5) C4 0.113(5) 0.089(4) 0.026(2) -0.005(3) -0.012(3) -0.037(4) C24 0.047(7) 0.062(8) 0.148(14) 0.064(9) 0.034(8) 0.033(6) C14 0.084(4) 0.040(3) 0.023(2) 0.0006(19) 0.010(2) -0.006(3) C6 0.099(4) 0.048(3) 0.033(2) -0.002(2) 0.004(3) -0.034(3) S1 0.0379(13) 0.0743(19) 0.0561(15) 0.0105(13) -0.0045(11) 0.0042(13) O2 0.061(9) 0.057(6) 0.27(2) 0.062(11) -0.025(11) -0.016(6) C11 0.085(4) 0.095(5) 0.046(3) 0.026(3) 0.019(3) -0.010(4) C22 0.057(3) 0.035(3) 0.098(4) 0.003(3) -0.027(3) 0.005(2) C19 0.039(3) 0.033(2) 0.028(2) -0.0006(17) 0.0068(18) 0.0013(19) C20 0.032(2) 0.031(3) 0.043(2) -0.0002(17) 0.0013(17) 0.0017(16) C10 0.048(3) 0.106(5) 0.034(3) 0.014(3) -0.003(2) -0.017(3) C7 0.048(3) 0.061(3) 0.0220(19) -0.0022(19) 0.000(2) 0.000(2) C1 0.054(3) 0.034(2) 0.0230(18) -0.0044(16) 0.0009(19) -0.010(2) C8 0.043(3) 0.070(3) 0.039(3) -0.010(2) 0.007(2) -0.011(3) C3 0.100(4) 0.063(3) 0.030(2) 0.009(2) -0.001(3) -0.026(3) C21 0.040(3) 0.033(3) 0.068(3) 0.007(2) -0.012(2) 0.006(2) O5 0.026(5) 0.180(15) 0.084(7) 0.052(7) -0.009(4) -0.021(6) _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 2.4051(10) 2_566 ? Ag1 P1 2.4051(10) . ? P1 C7 1.813(4) . ? P1 C1 1.838(4) . ? P1 C13 1.838(4) . ? O3 S1 1.496(6) 2_565 ? O3 S1 1.560(6) . ? O1 C19 1.237(5) . ? F3 C24 1.230(17) . ? F2 C24 1.304(11) . ? N1 C19 1.323(5) . ? N1 C20 1.468(5) . ? N1 H1 0.8800 . ? C15 C16 1.363(8) . ? C15 C14 1.402(7) . ? C15 H15 0.9500 . ? C17 C16 1.371(7) . ? C17 C18 1.400(6) . ? C17 H17 0.9500 . ? C16 H16 0.9500 . ? C2 C1 1.378(6) . ? C2 C3 1.388(6) . ? C2 H2 0.9500 . ? C12 C11 1.373(7) . ? C12 C7 1.389(7) . ? C12 H12 0.9500 . ? C5 C6 1.375(7) . ? C5 C4 1.384(7) . ? C5 H5 0.9500 . ? C13 C18 1.399(6) . ? C13 C14 1.407(6) . ? C9 C10 1.330(8) . ? C9 C8 1.399(7) . ? C9 H9 0.9500 . ? C18 C19 1.491(6) . ? F1 C24 1.430(17) . ? F1 F1 1.444(18) 2_565 ? C4 C3 1.378(7) . ? C4 H4 0.9500 . ? C24 S1 1.821(12) . ? C14 H14 0.9500 . ? C6 C1 1.375(6) . ? C6 H6 0.9500 . ? S1 O3 1.496(6) 2_565 ? S1 O2 1.718(19) . ? S1 S1 1.925(7) 2_565 ? O2 O5 0.69(2) . ? C11 C10 1.372(8) . ? C11 H11 0.9500 . ? C22 C21 1.515(7) . ? C22 C22 1.524(10) 3_756 ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C20 C21 1.512(6) . ? C20 C20 1.522(8) 3_756 ? C20 H20 1.0000 . ? C10 H10 0.9500 . ? C7 C8 1.379(7) . ? C8 H8 0.9500 . ? C3 H3 0.9500 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? 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 P1 166.63(5) 2_566 . ? C7 P1 C1 104.60(19) . . ? C7 P1 C13 103.7(2) . . ? C1 P1 C13 105.4(2) . . ? C7 P1 Ag1 112.06(15) . . ? C1 P1 Ag1 111.75(14) . . ? C13 P1 Ag1 118.15(13) . . ? S1 O3 S1 78.0(4) 2_565 . ? C19 N1 C20 121.2(4) . . ? C19 N1 H1 119.4 . . ? C20 N1 H1 119.4 . . ? C16 C15 C14 121.0(4) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C16 C17 C18 121.1(5) . . ? C16 C17 H17 119.5 . . ? C18 C17 H17 119.5 . . ? C15 C16 C17 119.6(5) . . ? C15 C16 H16 120.2 . . ? C17 C16 H16 120.2 . . ? C1 C2 C3 120.3(4) . . ? C1 C2 H2 119.8 . . ? C3 C2 H2 119.8 . . ? C11 C12 C7 121.7(6) . . ? C11 C12 H12 119.1 . . ? C7 C12 H12 119.1 . . ? C6 C5 C4 120.2(5) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C18 C13 C14 117.8(4) . . ? C18 C13 P1 122.6(3) . . ? C14 C13 P1 119.6(4) . . ? C10 C9 C8 121.5(6) . . ? C10 C9 H9 119.2 . . ? C8 C9 H9 119.2 . . ? C13 C18 C17 120.3(4) . . ? C13 C18 C19 119.5(4) . . ? C17 C18 C19 120.2(4) . . ? C24 F1 F1 129.0(9) . 2_565 ? C3 C4 C5 119.3(5) . . ? C3 C4 H4 120.3 . . ? C5 C4 H4 120.3 . . ? F3 C24 F2 112.0(13) . . ? F3 C24 F1 115.8(10) . . ? F2 C24 F1 102.6(11) . . ? F3 C24 S1 111.0(9) . . ? F2 C24 S1 110.7(8) . . ? F1 C24 S1 104.2(10) . . ? C15 C14 C13 120.2(5) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C1 C6 C5 120.8(4) . . ? C1 C6 H6 119.6 . . ? C5 C6 H6 119.6 . . ? O3 S1 O3 101.9(4) 2_565 . ? O3 S1 O2 135.1(6) 2_565 . ? O3 S1 O2 116.9(6) . . ? O3 S1 C24 116.8(6) 2_565 . ? O3 S1 C24 97.2(4) . . ? O2 S1 C24 81.4(8) . . ? O3 S1 S1 52.5(3) 2_565 2_565 ? O3 S1 S1 49.5(2) . 2_565 ? O2 S1 S1 159.0(5) . 2_565 ? C24 S1 S1 113.9(5) . 2_565 ? O5 O2 S1 71(3) . . ? C10 C11 C12 118.5(6) . . ? C10 C11 H11 120.7 . . ? C12 C11 H11 120.7 . . ? C21 C22 C22 111.0(4) . 3_756 ? C21 C22 H22A 109.4 . . ? C22 C22 H22A 109.4 3_756 . ? C21 C22 H22B 109.4 . . ? C22 C22 H22B 109.4 3_756 . ? H22A C22 H22B 108.0 . . ? O1 C19 N1 122.9(4) . . ? O1 C19 C18 119.4(4) . . ? N1 C19 C18 117.7(4) . . ? N1 C20 C21 110.8(4) . . ? N1 C20 C20 111.3(3) . 3_756 ? C21 C20 C20 110.1(3) . 3_756 ? N1 C20 H20 108.2 . . ? C21 C20 H20 108.2 . . ? C20 C20 H20 108.2 3_756 . ? C9 C10 C11 121.0(5) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C8 C7 C12 118.5(4) . . ? C8 C7 P1 119.9(4) . . ? C12 C7 P1 121.6(4) . . ? C6 C1 C2 119.3(4) . . ? C6 C1 P1 124.5(3) . . ? C2 C1 P1 116.2(3) . . ? C7 C8 C9 118.7(5) . . ? C7 C8 H8 120.6 . . ? C9 C8 H8 120.6 . . ? C4 C3 C2 120.1(4) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C20 C21 C22 112.1(4) . . ? C20 C21 H21A 109.2 . . ? C22 C21 H21A 109.2 . . ? C20 C21 H21B 109.2 . . ? C22 C21 H21B 109.2 . . ? H21A C21 H21B 107.9 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 Ag1 P1 C7 -50.59(16) 2_566 . . . ? P1 Ag1 P1 C1 66.44(15) 2_566 . . . ? P1 Ag1 P1 C13 -171.05(17) 2_566 . . . ? C14 C15 C16 C17 0.7(7) . . . . ? C18 C17 C16 C15 0.4(7) . . . . ? C7 P1 C13 C18 -86.3(3) . . . . ? C1 P1 C13 C18 164.1(3) . . . . ? Ag1 P1 C13 C18 38.4(4) . . . . ? C7 P1 C13 C14 93.1(4) . . . . ? C1 P1 C13 C14 -16.5(4) . . . . ? Ag1 P1 C13 C14 -142.2(3) . . . . ? C14 C13 C18 C17 0.7(6) . . . . ? P1 C13 C18 C17 -179.9(3) . . . . ? C14 C13 C18 C19 -178.3(4) . . . . ? P1 C13 C18 C19 1.1(5) . . . . ? C16 C17 C18 C13 -1.1(6) . . . . ? C16 C17 C18 C19 177.8(4) . . . . ? C6 C5 C4 C3 -0.6(11) . . . . ? F1 F1 C24 F3 -157.7(11) 2_565 . . . ? F1 F1 C24 F2 79.9(13) 2_565 . . . ? F1 F1 C24 S1 -35.6(14) 2_565 . . . ? C16 C15 C14 C13 -1.1(7) . . . . ? C18 C13 C14 C15 0.4(6) . . . . ? P1 C13 C14 C15 -179.0(3) . . . . ? C4 C5 C6 C1 1.2(10) . . . . ? S1 O3 S1 O3 -4.0(6) 2_565 . . 2_565 ? S1 O3 S1 O2 -160.6(6) 2_565 . . . ? S1 O3 S1 C24 115.5(6) 2_565 . . . ? F3 C24 S1 O3 175.5(9) . . . 2_565 ? F2 C24 S1 O3 -59.5(13) . . . 2_565 ? F1 C24 S1 O3 50.2(9) . . . 2_565 ? F3 C24 S1 O3 68.3(11) . . . . ? F2 C24 S1 O3 -166.7(11) . . . . ? F1 C24 S1 O3 -57.1(8) . . . . ? F3 C24 S1 O2 -48.0(11) . . . . ? F2 C24 S1 O2 77.1(12) . . . . ? F1 C24 S1 O2 -173.3(9) . . . . ? F3 C24 S1 S1 117.0(10) . . . 2_565 ? F2 C24 S1 S1 -118.0(11) . . . 2_565 ? F1 C24 S1 S1 -8.4(9) . . . 2_565 ? O3 S1 O2 O5 -16(3) 2_565 . . . ? O3 S1 O2 O5 130(2) . . . . ? C24 S1 O2 O5 -136(2) . . . . ? S1 S1 O2 O5 85(3) 2_565 . . . ? C7 C12 C11 C10 0.7(9) . . . . ? C20 N1 C19 O1 -4.6(6) . . . . ? C20 N1 C19 C18 175.3(3) . . . . ? C13 C18 C19 O1 24.2(6) . . . . ? C17 C18 C19 O1 -154.8(4) . . . . ? C13 C18 C19 N1 -155.7(4) . . . . ? C17 C18 C19 N1 25.3(5) . . . . ? C19 N1 C20 C21 -86.8(5) . . . . ? C19 N1 C20 C20 150.3(4) . . . 3_756 ? C8 C9 C10 C11 1.5(9) . . . . ? C12 C11 C10 C9 -1.6(9) . . . . ? C11 C12 C7 C8 0.3(8) . . . . ? C11 C12 C7 P1 -177.9(4) . . . . ? C1 P1 C7 C8 -107.6(4) . . . . ? C13 P1 C7 C8 142.1(4) . . . . ? Ag1 P1 C7 C8 13.6(4) . . . . ? C1 P1 C7 C12 70.5(5) . . . . ? C13 P1 C7 C12 -39.7(5) . . . . ? Ag1 P1 C7 C12 -168.2(4) . . . . ? C5 C6 C1 C2 -0.7(9) . . . . ? C5 C6 C1 P1 178.0(5) . . . . ? C3 C2 C1 C6 -0.4(8) . . . . ? C3 C2 C1 P1 -179.2(4) . . . . ? C7 P1 C1 C6 -28.0(5) . . . . ? C13 P1 C1 C6 81.0(5) . . . . ? Ag1 P1 C1 C6 -149.4(4) . . . . ? C7 P1 C1 C2 150.7(4) . . . . ? C13 P1 C1 C2 -100.3(4) . . . . ? Ag1 P1 C1 C2 29.3(4) . . . . ? C12 C7 C8 C9 -0.4(7) . . . . ? P1 C7 C8 C9 177.8(4) . . . . ? C10 C9 C8 C7 -0.4(8) . . . . ? C5 C4 C3 C2 -0.5(10) . . . . ? C1 C2 C3 C4 1.0(9) . . . . ? N1 C20 C21 C22 179.3(4) . . . . ? C20 C20 C21 C22 -57.1(6) 3_756 . . . ? C22 C22 C21 C20 55.1(8) 3_756 . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1 O5 0.88 2.12 2.929(14) 153.2 4_765 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.764 _refine_diff_density_min -0.387 _refine_diff_density_rms 0.072 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 -0.041 325 55 ' ' 2 0.500 0.500 -0.027 325 55 ' ' _platon_squeeze_details ; ;