# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2000 # CCDC Number: 440/183 data_[Ag(tbib)(PPh3)]NO3.CH3OH.H2O _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C49 H45 Ag N7 O5 P' _chemical_formula_weight 950.76 _chemical_melting_point ? _chemical_compound_source ? 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.504(4) _cell_length_b 20.498(3) _cell_length_c 19.688(3) _cell_angle_alpha 90.00 _cell_angle_beta 118.610(10) _cell_angle_gamma 90.00 _cell_volume 9035.8(24) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 29 _cell_measurement_theta_min 3.83 _cell_measurement_theta_max 16.28 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.34 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.398 _exptl_crystal_density_method ? _exptl_crystal_F_000 3920 _exptl_absorpt_coefficient_mu 0.537 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8540 _exptl_absorpt_correction_T_max 0.9500 _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 7.13 _diffrn_reflns_number 8686 _diffrn_reflns_av_R_equivalents 0.0136 _diffrn_reflns_av_sigmaI/netI 0.0598 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7973 _reflns_number_observed 4822 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 3 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00007(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7970 _refine_ls_number_parameters 571 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0762 _refine_ls_R_factor_obs 0.0409 _refine_ls_wR_factor_all 0.1022 _refine_ls_wR_factor_obs 0.0898 _refine_ls_goodness_of_fit_all 0.859 _refine_ls_goodness_of_fit_obs 1.038 _refine_ls_restrained_S_all 0.899 _refine_ls_restrained_S_obs 1.038 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ag Ag 0.543592(12) 0.714291(15) 0.55237(2) 0.05378(11) Uani 1 d . . P P 0.64090(4) 0.72669(5) 0.56076(6) 0.0484(3) Uani 1 d . . O1 O 0.3828(2) 0.4933(2) 0.6348(3) 0.147(2) Uani 1 d . . O2 O 0.3155(2) 0.5301(3) 0.5342(3) 0.151(2) Uani 1 d . . O3 O 0.3135(2) 0.5546(2) 0.6316(3) 0.156(2) Uani 1 d . . O4 O 0.6900(2) 0.9231(2) 0.9298(3) 0.137(2) Uani 1 d . . O5 O 0.4020(2) 0.9933(2) 0.5810(3) 0.142(2) Uani 1 d . . H5 H 0.3724(5) 0.9725(9) 0.5739(37) 0.171 Uiso 1 calc R . N1 N 0.48853(12) 0.62295(14) 0.5271(2) 0.0472(7) Uani 1 d . . N2 N 0.44029(13) 0.53859(14) 0.5413(2) 0.0528(8) Uani 1 d . . H2 H 0.42759(13) 0.51134(14) 0.5633(2) 0.063 Uiso 1 calc R . N3 N 0.49448(13) 0.8151(2) 0.5210(2) 0.0551(8) Uani 1 d . . N4 N 0.45786(14) 0.9133(2) 0.5223(2) 0.0723(10) Uani 1 d . . H4 H 0.44607(14) 0.9460(2) 0.5387(2) 0.087 Uiso 1 calc R . N5 N 0.67032(12) 0.7933(2) 0.9510(2) 0.0583(8) Uani 1 d . . N6 N 0.67824(14) 0.6857(2) 0.9551(2) 0.0673(10) Uani 1 d . . H6 H 0.68162(14) 0.6468(2) 0.9414(2) 0.081 Uiso 1 calc R . N7 N 0.3385(2) 0.5244(2) 0.6024(3) 0.0812(12) Uani 1 d . . C1 C 0.45742(15) 0.5905(2) 0.4565(2) 0.0463(9) Uani 1 d . . C2 C 0.4530(2) 0.6042(2) 0.3847(2) 0.0552(10) Uani 1 d . . H2A H 0.4729(2) 0.6395(2) 0.3778(2) 0.066 Uiso 1 calc R . C3 C 0.4179(2) 0.5635(2) 0.3241(2) 0.0617(11) Uani 1 d . . H3 H 0.4143(2) 0.5715(2) 0.2756(2) 0.074 Uiso 1 calc R . C4 C 0.3880(2) 0.5109(2) 0.3338(2) 0.0626(11) Uani 1 d . . H4A H 0.3646(2) 0.4847(2) 0.2914(2) 0.075 Uiso 1 calc R . C5 C 0.3919(2) 0.4967(2) 0.4038(2) 0.0599(10) Uani 1 d . . H5 H 0.3718(2) 0.4613(2) 0.4102(2) 0.072 Uiso 1 calc R . C6 C 0.42703(15) 0.5374(2) 0.4649(2) 0.0476(9) Uani 1 d . . C7 C 0.47650(15) 0.5896(2) 0.5756(2) 0.0466(9) Uani 1 d . . C8 C 0.5002(2) 0.6027(2) 0.6597(2) 0.0580(10) Uani 1 d . . H8A H 0.5292(2) 0.5692(2) 0.6886(2) 0.070 Uiso 1 calc R . H8B H 0.4675(2) 0.5986(2) 0.6716(2) 0.070 Uiso 1 calc R . C9 C 0.5291(2) 0.6683(2) 0.6876(2) 0.0506(9) Uani 1 d . . C10 C 0.4966(2) 0.7247(2) 0.6547(2) 0.0532(10) Uani 1 d . . H10 H 0.4573(2) 0.7214(2) 0.6153(2) 0.064 Uiso 1 calc R . C11 C 0.5216(2) 0.7860(2) 0.6793(2) 0.0555(10) Uani 1 d . . C12 C 0.5802(2) 0.7900(2) 0.7398(2) 0.0621(11) Uani 1 d . . H12 H 0.5975(2) 0.8306(2) 0.7574(2) 0.075 Uiso 1 calc R . C13 C 0.6126(2) 0.7344(2) 0.7738(2) 0.0598(11) Uani 1 d . . C14 C 0.5870(2) 0.6740(2) 0.7463(2) 0.0567(10) Uani 1 d . . H14 H 0.6093(2) 0.6365(2) 0.7680(2) 0.068 Uiso 1 calc R . C15 C 0.4865(2) 0.8455(2) 0.6396(2) 0.0678(12) Uani 1 d . . H15A H 0.5057(2) 0.8833(2) 0.6716(2) 0.081 Uiso 1 calc R . H15B H 0.4469(2) 0.8418(2) 0.6347(2) 0.081 Uiso 1 calc R . C16 C 0.4805(2) 0.8563(2) 0.5606(2) 0.0563(10) Uani 1 d . . C17 C 0.4797(2) 0.8473(2) 0.4516(2) 0.0596(10) Uani 1 d . . C18 C 0.4849(2) 0.8268(2) 0.3881(3) 0.0754(13) Uani 1 d . . H18 H 0.5006(2) 0.7861(2) 0.3869(3) 0.090 Uiso 1 calc R . C19 C 0.4656(2) 0.8699(3) 0.3258(3) 0.096(2) Uani 1 d . . H19 H 0.4681(2) 0.8572(3) 0.2821(3) 0.115 Uiso 1 calc R . C20 C 0.4427(2) 0.9310(3) 0.3269(4) 0.108(2) Uani 1 d . . H20 H 0.4303(2) 0.9581(3) 0.2841(4) 0.129 Uiso 1 calc R . C21 C 0.4379(2) 0.9523(3) 0.3899(4) 0.097(2) Uani 1 d . . H21 H 0.4226(2) 0.9932(3) 0.3912(4) 0.117 Uiso 1 calc R . C22 C 0.4573(2) 0.9087(2) 0.4520(3) 0.0691(11) Uani 1 d . . C23 C 0.6758(2) 0.7404(2) 0.8414(2) 0.0775(13) Uani 1 d . . H23A H 0.6998(2) 0.7041(2) 0.8404(2) 0.093 Uiso 1 calc R . H23B H 0.6939(2) 0.7804(2) 0.8361(2) 0.093 Uiso 1 calc R . C24 C 0.67527(14) 0.7410(2) 0.9170(2) 0.0549(10) Uani 1 d . . C25 C 0.6748(2) 0.7033(2) 1.0206(3) 0.0672(12) Uani 1 d . . C26 C 0.6768(2) 0.6677(3) 1.0817(4) 0.111(2) Uani 1 d . . H26 H 0.6808(2) 0.6226(3) 1.0841(4) 0.133 Uiso 1 calc R . C27 C 0.6724(3) 0.7025(5) 1.1386(4) 0.139(4) Uani 1 d . . H27 H 0.6728(3) 0.6804(5) 1.1800(4) 0.167 Uiso 1 calc R . C28 C 0.6677(2) 0.7686(5) 1.1353(4) 0.128(3) Uani 1 d . . H28 H 0.6657(2) 0.7904(5) 1.1754(4) 0.154 Uiso 1 calc R . C29 C 0.6659(2) 0.8044(3) 1.0756(3) 0.088(2) Uani 1 d . . H29 H 0.6624(2) 0.8496(3) 1.0743(3) 0.105 Uiso 1 calc R . C30 C 0.66954(15) 0.7705(2) 1.0170(2) 0.0579(11) Uani 1 d . . C31 C 0.6281(2) 0.7262(2) 0.4616(2) 0.0496(9) Uani 1 d . . C32 C 0.5966(2) 0.6743(2) 0.4151(2) 0.0648(11) Uani 1 d . . H32 H 0.5859(2) 0.6399(2) 0.4368(2) 0.078 Uiso 1 calc R . C33 C 0.5806(2) 0.6720(3) 0.3381(3) 0.0829(14) Uani 1 d . . H33 H 0.5597(2) 0.6362(3) 0.3084(3) 0.100 Uiso 1 calc R . C34 C 0.5953(2) 0.7215(3) 0.3054(3) 0.090(2) Uani 1 d . . H34 H 0.5839(2) 0.7200(3) 0.2529(3) 0.108 Uiso 1 calc R . C35 C 0.6270(2) 0.7745(3) 0.3491(3) 0.0849(15) Uani 1 d . . H35 H 0.6373(2) 0.8084(3) 0.3264(3) 0.102 Uiso 1 calc R . C36 C 0.6435(2) 0.7766(2) 0.4279(2) 0.0657(11) Uani 1 d . . H36 H 0.6650(2) 0.8121(2) 0.4577(2) 0.079 Uiso 1 calc R . C37 C 0.69562(15) 0.6632(2) 0.6094(2) 0.0505(9) Uani 1 d . . C38 C 0.7216(2) 0.6261(2) 0.5751(3) 0.0706(12) Uani 1 d . . H38 H 0.7129(2) 0.6344(2) 0.5244(3) 0.085 Uiso 1 calc R . C39 C 0.7608(2) 0.5763(2) 0.6168(4) 0.096(2) Uani 1 d . . H39 H 0.7781(2) 0.5508(2) 0.5937(4) 0.116 Uiso 1 calc R . C40 C 0.7741(2) 0.5646(3) 0.6921(4) 0.103(2) Uani 1 d . . H40 H 0.8011(2) 0.5318(3) 0.7201(4) 0.124 Uiso 1 calc R . C41 C 0.7487(3) 0.6002(3) 0.7257(3) 0.101(2) Uani 1 d . . H41 H 0.7577(3) 0.5919(3) 0.7766(3) 0.121 Uiso 1 calc R . C42 C 0.7095(2) 0.6486(2) 0.6846(3) 0.0794(13) Uani 1 d . . H42 H 0.6915(2) 0.6725(2) 0.7081(3) 0.095 Uiso 1 calc R . C43 C 0.6815(2) 0.8016(2) 0.6040(2) 0.0512(9) Uani 1 d . . C44 C 0.7376(2) 0.8150(2) 0.6141(2) 0.0688(12) Uani 1 d . . H44 H 0.7566(2) 0.7843(2) 0.5986(2) 0.083 Uiso 1 calc R . C45 C 0.7663(2) 0.8728(2) 0.6467(3) 0.089(2) Uani 1 d . . H45 H 0.8038(2) 0.8813(2) 0.6517(3) 0.107 Uiso 1 calc R . C46 C 0.7401(2) 0.9166(3) 0.6711(4) 0.120(2) Uani 1 d . . H46 H 0.7591(2) 0.9559(3) 0.6923(4) 0.144 Uiso 1 calc R . C47 C 0.6855(2) 0.9037(3) 0.6650(4) 0.135(3) Uani 1 d . . H47 H 0.6683(2) 0.9333(3) 0.6843(4) 0.161 Uiso 1 calc R . C48 C 0.6558(2) 0.8466(2) 0.6300(3) 0.090(2) Uani 1 d . . H48 H 0.6179(2) 0.8389(2) 0.6242(3) 0.109 Uiso 1 calc R . C49 C 0.3869(4) 1.0530(3) 0.5589(6) 0.197(4) Uani 1 d . . H49A H 0.3878(25) 1.0779(7) 0.6008(11) 0.236 Uiso 1 calc R . H49B H 0.3473(11) 1.0539(4) 0.5157(21) 0.236 Uiso 1 calc R . H49C H 0.4144(16) 1.0715(10) 0.5440(33) 0.236 Uiso 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 Ag 0.0427(2) 0.0662(2) 0.0552(2) -0.0095(2) 0.02577(13) -0.0084(2) P 0.0392(5) 0.0524(6) 0.0566(6) -0.0094(5) 0.0253(5) -0.0035(4) O1 0.113(3) 0.168(4) 0.162(4) 0.102(3) 0.067(3) 0.038(3) O2 0.126(4) 0.233(5) 0.094(3) 0.010(3) 0.051(3) 0.002(3) O3 0.173(5) 0.173(5) 0.161(4) -0.039(3) 0.111(4) -0.014(3) O4 0.095(3) 0.086(3) 0.229(5) 0.038(3) 0.078(3) 0.023(2) O5 0.130(3) 0.073(3) 0.276(6) -0.001(3) 0.138(4) 0.011(2) N1 0.037(2) 0.056(2) 0.043(2) -0.0029(15) 0.0144(14) -0.0054(14) N2 0.058(2) 0.056(2) 0.047(2) 0.002(2) 0.027(2) -0.009(2) N3 0.042(2) 0.060(2) 0.058(2) -0.009(2) 0.020(2) -0.001(2) N4 0.059(2) 0.057(2) 0.097(3) -0.006(2) 0.035(2) 0.007(2) N5 0.042(2) 0.065(2) 0.050(2) -0.005(2) 0.0077(15) 0.002(2) N6 0.050(2) 0.059(2) 0.067(2) -0.013(2) 0.007(2) -0.004(2) N7 0.087(3) 0.096(3) 0.067(3) 0.017(3) 0.042(3) -0.007(3) C1 0.034(2) 0.058(2) 0.042(2) -0.001(2) 0.015(2) 0.003(2) C2 0.053(2) 0.062(3) 0.051(2) 0.004(2) 0.025(2) -0.001(2) C3 0.064(3) 0.073(3) 0.042(2) 0.001(2) 0.020(2) 0.003(2) C4 0.063(3) 0.062(3) 0.047(2) -0.012(2) 0.014(2) -0.002(2) C5 0.061(3) 0.053(2) 0.061(3) -0.009(2) 0.026(2) -0.015(2) C6 0.045(2) 0.050(2) 0.047(2) 0.000(2) 0.021(2) 0.001(2) C7 0.038(2) 0.053(2) 0.046(2) -0.003(2) 0.019(2) 0.000(2) C8 0.058(2) 0.073(3) 0.044(2) -0.002(2) 0.025(2) -0.002(2) C9 0.045(2) 0.073(3) 0.035(2) -0.007(2) 0.020(2) -0.004(2) C10 0.037(2) 0.077(3) 0.042(2) -0.014(2) 0.016(2) -0.004(2) C11 0.044(2) 0.075(3) 0.047(2) -0.012(2) 0.022(2) 0.004(2) C12 0.050(2) 0.083(3) 0.057(2) -0.024(2) 0.029(2) -0.017(2) C13 0.035(2) 0.099(4) 0.040(2) -0.016(2) 0.013(2) -0.002(2) C14 0.043(2) 0.084(3) 0.039(2) -0.003(2) 0.016(2) 0.009(2) C15 0.060(3) 0.075(3) 0.070(3) -0.016(2) 0.032(2) 0.003(2) C16 0.040(2) 0.054(3) 0.067(3) -0.011(2) 0.020(2) -0.001(2) C17 0.042(2) 0.066(3) 0.069(3) -0.008(2) 0.024(2) -0.006(2) C18 0.057(3) 0.087(3) 0.078(3) -0.002(3) 0.029(3) 0.000(2) C19 0.081(4) 0.130(5) 0.078(4) 0.008(4) 0.039(3) -0.006(3) C20 0.092(4) 0.128(5) 0.098(5) 0.034(4) 0.041(4) 0.005(4) C21 0.084(4) 0.089(4) 0.111(5) 0.027(4) 0.041(3) 0.016(3) C22 0.051(2) 0.074(3) 0.080(3) 0.003(3) 0.030(2) -0.001(2) C23 0.038(2) 0.129(4) 0.054(3) -0.021(3) 0.013(2) -0.008(2) C24 0.024(2) 0.075(3) 0.048(2) -0.007(2) 0.002(2) -0.004(2) C25 0.036(2) 0.087(4) 0.061(3) 0.002(3) 0.008(2) -0.017(2) C26 0.075(4) 0.137(5) 0.089(4) 0.025(4) 0.014(3) -0.043(3) C27 0.077(4) 0.255(10) 0.076(4) 0.019(6) 0.029(3) -0.064(6) C28 0.050(3) 0.262(10) 0.068(4) -0.033(6) 0.024(3) -0.026(5) C29 0.049(3) 0.136(5) 0.063(3) -0.024(3) 0.014(2) 0.006(3) C30 0.029(2) 0.082(3) 0.048(2) -0.009(2) 0.007(2) -0.001(2) C31 0.043(2) 0.051(2) 0.056(2) -0.006(2) 0.024(2) 0.002(2) C32 0.063(3) 0.071(3) 0.063(3) -0.016(2) 0.032(2) -0.007(2) C33 0.077(3) 0.097(4) 0.072(3) -0.027(3) 0.033(3) -0.011(3) C34 0.087(4) 0.119(5) 0.054(3) -0.012(3) 0.024(3) 0.018(3) C35 0.082(3) 0.106(4) 0.067(3) 0.025(3) 0.037(3) 0.020(3) C36 0.063(3) 0.065(3) 0.065(3) 0.000(2) 0.027(2) 0.004(2) C37 0.042(2) 0.047(2) 0.063(3) -0.007(2) 0.025(2) -0.009(2) C38 0.065(3) 0.068(3) 0.091(3) 0.007(2) 0.047(3) 0.012(2) C39 0.081(4) 0.078(4) 0.146(5) 0.010(4) 0.068(4) 0.024(3) C40 0.077(4) 0.082(4) 0.117(5) 0.029(4) 0.019(4) 0.013(3) C41 0.111(4) 0.088(4) 0.069(4) 0.007(3) 0.016(3) 0.004(3) C42 0.082(3) 0.080(3) 0.063(3) -0.007(3) 0.025(3) 0.004(3) C43 0.042(2) 0.050(2) 0.061(2) -0.009(2) 0.023(2) 0.001(2) C44 0.051(2) 0.063(3) 0.095(3) -0.019(2) 0.037(2) -0.009(2) C45 0.052(3) 0.082(4) 0.121(4) -0.017(3) 0.031(3) -0.017(3) C46 0.072(4) 0.069(4) 0.177(6) -0.055(4) 0.025(4) -0.014(3) C47 0.075(4) 0.089(4) 0.211(7) -0.088(4) 0.046(4) -0.011(3) C48 0.053(3) 0.081(3) 0.126(4) -0.043(3) 0.034(3) -0.011(2) C49 0.192(8) 0.097(5) 0.380(13) 0.026(7) 0.201(9) 0.013(5) _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 Ag N1 2.249(3) . ? Ag N3 2.341(3) . ? Ag P 2.4205(10) . ? P C37 1.811(4) . ? P C31 1.819(4) . ? P C43 1.820(4) . ? O1 N7 1.183(5) . ? O2 N7 1.186(5) . ? O3 N7 1.212(5) . ? O5 C49 1.293(6) . ? N1 C7 1.325(4) . ? N1 C1 1.396(4) . ? N2 C7 1.344(4) . ? N2 C6 1.375(4) . ? N3 C16 1.309(4) . ? N3 C17 1.396(5) . ? N4 C16 1.360(5) . ? N4 C22 1.379(5) . ? N5 C24 1.300(5) . ? N5 C30 1.391(5) . ? N6 C24 1.342(5) . ? N6 C25 1.382(5) . ? C1 C6 1.390(5) . ? C1 C2 1.393(5) . ? C2 C3 1.377(5) . ? C3 C4 1.385(5) . ? C4 C5 1.366(5) . ? C5 C6 1.384(5) . ? C7 C8 1.488(5) . ? C8 C9 1.507(5) . ? C9 C14 1.377(5) . ? C9 C10 1.389(5) . ? C10 C11 1.386(5) . ? C11 C12 1.398(5) . ? C11 C15 1.492(5) . ? C12 C13 1.378(5) . ? C13 C14 1.381(5) . ? C13 C23 1.527(5) . ? C15 C16 1.505(5) . ? C17 C22 1.382(6) . ? C17 C18 1.387(6) . ? C18 C19 1.395(6) . ? C19 C20 1.386(7) . ? C20 C21 1.375(7) . ? C21 C22 1.400(6) . ? C23 C24 1.495(5) . ? C25 C30 1.381(6) . ? C25 C26 1.387(6) . ? C26 C27 1.375(9) . ? C27 C28 1.358(9) . ? C28 C29 1.368(8) . ? C29 C30 1.386(6) . ? C31 C36 1.383(5) . ? C31 C32 1.383(5) . ? C32 C33 1.370(6) . ? C33 C34 1.348(6) . ? C34 C35 1.381(6) . ? C35 C36 1.400(6) . ? C37 C38 1.379(5) . ? C37 C42 1.380(5) . ? C38 C39 1.388(6) . ? C39 C40 1.376(7) . ? C40 C41 1.341(7) . ? C41 C42 1.366(6) . ? C43 C48 1.366(5) . ? C43 C44 1.373(5) . ? C44 C45 1.380(5) . ? C45 C46 1.339(7) . ? C46 C47 1.364(7) . ? C47 C48 1.385(6) . ? 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 N1 Ag N3 118.57(10) . . ? N1 Ag P 127.87(8) . . ? N3 Ag P 109.07(8) . . ? C37 P C31 105.1(2) . . ? C37 P C43 103.7(2) . . ? C31 P C43 106.0(2) . . ? C37 P Ag 117.76(12) . . ? C31 P Ag 105.97(12) . . ? C43 P Ag 117.11(12) . . ? C7 N1 C1 104.8(3) . . ? C7 N1 Ag 127.3(2) . . ? C1 N1 Ag 127.9(2) . . ? C7 N2 C6 108.3(3) . . ? C16 N3 C17 104.7(3) . . ? C16 N3 Ag 132.5(3) . . ? C17 N3 Ag 122.4(3) . . ? C16 N4 C22 107.2(4) . . ? C24 N5 C30 104.6(3) . . ? C24 N6 C25 106.8(4) . . ? O1 N7 O2 119.3(6) . . ? O1 N7 O3 127.0(5) . . ? O2 N7 O3 113.6(6) . . ? C6 C1 C2 120.0(3) . . ? C6 C1 N1 109.8(3) . . ? C2 C1 N1 130.2(3) . . ? C3 C2 C1 117.3(4) . . ? C2 C3 C4 121.7(4) . . ? C5 C4 C3 121.8(4) . . ? C4 C5 C6 116.8(4) . . ? N2 C6 C5 132.7(4) . . ? N2 C6 C1 104.9(3) . . ? C5 C6 C1 122.4(3) . . ? N1 C7 N2 112.3(3) . . ? N1 C7 C8 126.8(3) . . ? N2 C7 C8 120.9(3) . . ? C7 C8 C9 115.7(3) . . ? C14 C9 C10 118.8(4) . . ? C14 C9 C8 121.5(4) . . ? C10 C9 C8 119.7(3) . . ? C11 C10 C9 121.2(3) . . ? C10 C11 C12 118.4(4) . . ? C10 C11 C15 119.8(3) . . ? C12 C11 C15 121.8(4) . . ? C13 C12 C11 120.9(4) . . ? C12 C13 C14 119.3(3) . . ? C12 C13 C23 119.5(4) . . ? C14 C13 C23 121.2(4) . . ? C9 C14 C13 121.3(4) . . ? C11 C15 C16 113.6(3) . . ? N3 C16 N4 112.8(4) . . ? N3 C16 C15 126.8(4) . . ? N4 C16 C15 120.4(4) . . ? C22 C17 C18 120.0(4) . . ? C22 C17 N3 110.1(4) . . ? C18 C17 N3 129.9(4) . . ? C17 C18 C19 117.0(5) . . ? C20 C19 C18 122.2(5) . . ? C21 C20 C19 121.5(6) . . ? C20 C21 C22 115.9(5) . . ? N4 C22 C17 105.2(4) . . ? N4 C22 C21 131.4(5) . . ? C17 C22 C21 123.4(5) . . ? C24 C23 C13 111.1(3) . . ? N5 C24 N6 113.7(4) . . ? N5 C24 C23 124.6(4) . . ? N6 C24 C23 121.7(4) . . ? C30 C25 N6 105.1(4) . . ? C30 C25 C26 122.1(5) . . ? N6 C25 C26 132.8(5) . . ? C27 C26 C25 116.7(6) . . ? C28 C27 C26 121.2(7) . . ? C27 C28 C29 122.8(7) . . ? C28 C29 C30 117.2(6) . . ? C25 C30 C29 120.0(5) . . ? C25 C30 N5 109.8(4) . . ? C29 C30 N5 130.1(5) . . ? C36 C31 C32 117.9(4) . . ? C36 C31 P 124.4(3) . . ? C32 C31 P 117.6(3) . . ? C33 C32 C31 121.9(4) . . ? C34 C33 C32 120.0(5) . . ? C33 C34 C35 120.5(5) . . ? C34 C35 C36 119.4(5) . . ? C31 C36 C35 120.2(4) . . ? C38 C37 C42 118.0(4) . . ? C38 C37 P 124.5(3) . . ? C42 C37 P 117.4(3) . . ? C37 C38 C39 119.7(4) . . ? C40 C39 C38 120.1(5) . . ? C41 C40 C39 120.6(5) . . ? C40 C41 C42 119.5(5) . . ? C41 C42 C37 122.1(5) . . ? C48 C43 C44 117.7(4) . . ? C48 C43 P 118.5(3) . . ? C44 C43 P 123.7(3) . . ? C43 C44 C45 121.5(4) . . ? C46 C45 C44 119.8(4) . . ? C45 C46 C47 120.3(5) . . ? C46 C47 C48 119.9(5) . . ? C43 C48 C47 120.7(4) . . ? 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 N1 Ag P C37 -41.2(2) . . . . ? N3 Ag P C37 163.4(2) . . . . ? N1 Ag P C31 76.1(2) . . . . ? N3 Ag P C31 -79.42(15) . . . . ? N1 Ag P C43 -166.0(2) . . . . ? N3 Ag P C43 38.5(2) . . . . ? N3 Ag N1 C7 -96.3(3) . . . . ? P Ag N1 C7 110.2(3) . . . . ? N3 Ag N1 C1 80.6(3) . . . . ? P Ag N1 C1 -72.8(3) . . . . ? N1 Ag N3 C16 92.3(3) . . . . ? P Ag N3 C16 -109.6(3) . . . . ? N1 Ag N3 C17 -95.7(3) . . . . ? P Ag N3 C17 62.4(3) . . . . ? C7 N1 C1 C6 -0.1(4) . . . . ? Ag N1 C1 C6 -177.5(2) . . . . ? C7 N1 C1 C2 179.1(4) . . . . ? Ag N1 C1 C2 1.6(5) . . . . ? C6 C1 C2 C3 -0.1(5) . . . . ? N1 C1 C2 C3 -179.1(4) . . . . ? C1 C2 C3 C4 0.2(6) . . . . ? C2 C3 C4 C5 -0.2(6) . . . . ? C3 C4 C5 C6 0.2(6) . . . . ? C7 N2 C6 C5 -179.2(4) . . . . ? C7 N2 C6 C1 0.0(4) . . . . ? C4 C5 C6 N2 178.9(4) . . . . ? C4 C5 C6 C1 -0.2(6) . . . . ? C2 C1 C6 N2 -179.2(3) . . . . ? N1 C1 C6 N2 0.0(4) . . . . ? C2 C1 C6 C5 0.1(5) . . . . ? N1 C1 C6 C5 179.3(3) . . . . ? C1 N1 C7 N2 0.1(4) . . . . ? Ag N1 C7 N2 177.6(2) . . . . ? C1 N1 C7 C8 178.1(3) . . . . ? Ag N1 C7 C8 -4.4(5) . . . . ? C6 N2 C7 N1 0.0(4) . . . . ? C6 N2 C7 C8 -178.2(3) . . . . ? N1 C7 C8 C9 14.7(5) . . . . ? N2 C7 C8 C9 -167.5(3) . . . . ? C7 C8 C9 C14 -123.4(4) . . . . ? C7 C8 C9 C10 57.8(5) . . . . ? C14 C9 C10 C11 0.7(5) . . . . ? C8 C9 C10 C11 179.5(3) . . . . ? C9 C10 C11 C12 -1.6(5) . . . . ? C9 C10 C11 C15 176.6(3) . . . . ? C10 C11 C12 C13 0.6(5) . . . . ? C15 C11 C12 C13 -177.6(3) . . . . ? C11 C12 C13 C14 1.3(6) . . . . ? C11 C12 C13 C23 -178.1(3) . . . . ? C10 C9 C14 C13 1.3(5) . . . . ? C8 C9 C14 C13 -177.5(3) . . . . ? C12 C13 C14 C9 -2.3(5) . . . . ? C23 C13 C14 C9 177.1(3) . . . . ? C10 C11 C15 C16 -73.3(5) . . . . ? C12 C11 C15 C16 104.9(4) . . . . ? C17 N3 C16 N4 -0.2(4) . . . . ? Ag N3 C16 N4 172.8(2) . . . . ? C17 N3 C16 C15 178.8(3) . . . . ? Ag N3 C16 C15 -8.2(6) . . . . ? C22 N4 C16 N3 -0.3(4) . . . . ? C22 N4 C16 C15 -179.4(3) . . . . ? C11 C15 C16 N3 11.0(6) . . . . ? C11 C15 C16 N4 -170.0(3) . . . . ? C16 N3 C17 C22 0.7(4) . . . . ? Ag N3 C17 C22 -173.2(2) . . . . ? C16 N3 C17 C18 -180.0(4) . . . . ? Ag N3 C17 C18 6.1(5) . . . . ? C22 C17 C18 C19 -1.4(6) . . . . ? N3 C17 C18 C19 179.3(4) . . . . ? C17 C18 C19 C20 0.7(7) . . . . ? C18 C19 C20 C21 0.1(9) . . . . ? C19 C20 C21 C22 -0.1(8) . . . . ? C16 N4 C22 C17 0.6(4) . . . . ? C16 N4 C22 C21 178.8(5) . . . . ? C18 C17 C22 N4 179.8(4) . . . . ? N3 C17 C22 N4 -0.8(4) . . . . ? C18 C17 C22 C21 1.4(6) . . . . ? N3 C17 C22 C21 -179.2(4) . . . . ? C20 C21 C22 N4 -178.5(5) . . . . ? C20 C21 C22 C17 -0.6(7) . . . . ? C12 C13 C23 C24 90.7(5) . . . . ? C14 C13 C23 C24 -88.7(5) . . . . ? C30 N5 C24 N6 -0.4(4) . . . . ? C30 N5 C24 C23 177.7(3) . . . . ? C25 N6 C24 N5 0.1(4) . . . . ? C25 N6 C24 C23 -178.1(3) . . . . ? C13 C23 C24 N5 -89.2(5) . . . . ? C13 C23 C24 N6 88.8(5) . . . . ? C24 N6 C25 C30 0.3(4) . . . . ? C24 N6 C25 C26 -178.6(4) . . . . ? C30 C25 C26 C27 0.7(7) . . . . ? N6 C25 C26 C27 179.4(5) . . . . ? C25 C26 C27 C28 -1.3(9) . . . . ? C26 C27 C28 C29 1.2(11) . . . . ? C27 C28 C29 C30 -0.5(8) . . . . ? N6 C25 C30 C29 -179.1(3) . . . . ? C26 C25 C30 C29 0.0(6) . . . . ? N6 C25 C30 N5 -0.6(4) . . . . ? C26 C25 C30 N5 178.4(4) . . . . ? C28 C29 C30 C25 -0.1(6) . . . . ? C28 C29 C30 N5 -178.2(4) . . . . ? C24 N5 C30 C25 0.6(4) . . . . ? C24 N5 C30 C29 178.9(4) . . . . ? C37 P C31 C36 -113.6(3) . . . . ? C43 P C31 C36 -4.1(4) . . . . ? Ag P C31 C36 121.0(3) . . . . ? C37 P C31 C32 71.8(3) . . . . ? C43 P C31 C32 -178.7(3) . . . . ? Ag P C31 C32 -53.6(3) . . . . ? C36 C31 C32 C33 -0.2(6) . . . . ? P C31 C32 C33 174.8(3) . . . . ? C31 C32 C33 C34 -0.5(7) . . . . ? C32 C33 C34 C35 0.8(7) . . . . ? C33 C34 C35 C36 -0.5(7) . . . . ? C32 C31 C36 C35 0.4(6) . . . . ? P C31 C36 C35 -174.1(3) . . . . ? C34 C35 C36 C31 -0.1(6) . . . . ? C31 P C37 C38 2.1(4) . . . . ? C43 P C37 C38 -109.0(3) . . . . ? Ag P C37 C38 119.8(3) . . . . ? C31 P C37 C42 -173.9(3) . . . . ? C43 P C37 C42 75.0(3) . . . . ? Ag P C37 C42 -56.3(3) . . . . ? C42 C37 C38 C39 -0.6(6) . . . . ? P C37 C38 C39 -176.6(3) . . . . ? C37 C38 C39 C40 -0.8(7) . . . . ? C38 C39 C40 C41 1.3(8) . . . . ? C39 C40 C41 C42 -0.4(9) . . . . ? C40 C41 C42 C37 -1.0(8) . . . . ? C38 C37 C42 C41 1.6(6) . . . . ? P C37 C42 C41 177.8(4) . . . . ? C37 P C43 C48 -131.0(4) . . . . ? C31 P C43 C48 118.5(4) . . . . ? Ag P C43 C48 0.6(4) . . . . ? C37 P C43 C44 47.1(4) . . . . ? C31 P C43 C44 -63.4(4) . . . . ? Ag P C43 C44 178.6(3) . . . . ? C48 C43 C44 C45 -2.4(7) . . . . ? P C43 C44 C45 179.5(4) . . . . ? C43 C44 C45 C46 1.7(8) . . . . ? C44 C45 C46 C47 1.1(10) . . . . ? C45 C46 C47 C48 -3.2(11) . . . . ? C44 C43 C48 C47 0.3(8) . . . . ? P C43 C48 C47 178.5(5) . . . . ? C46 C47 C48 C43 2.5(10) . . . . ? _refine_diff_density_max 0.459 _refine_diff_density_min -0.371 _refine_diff_density_rms 0.052 #===END