# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Zang, Shuang-Quan' _publ_contact_author_name 'Zang, Shuang-Quan' _publ_contact_author_email zangsqzg@zzu.edu.cn _publ_section_title ; Syntheses, structures and properties of two unusual silver-organic coordination networks: 1D-1D tubular intertwinement and existence of an infinite winding water chain ; # Attachment '- ZZU-MS3.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 787309' #TrackingRef '- ZZU-MS3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C29 H20 Ag2 N4 O6, 2(H2 O)' _chemical_formula_sum 'C29 H24 Ag2 N4 O8' _chemical_formula_weight 772.26 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' 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 _symmetry_space_group_name_Hall '-C 2yc' 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 18.772(4) _cell_length_b 17.624(4) _cell_length_c 16.807(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.33(3) _cell_angle_gamma 90.00 _cell_volume 5452.0(19) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.882 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3072 _exptl_absorpt_coefficient_mu 1.498 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26776 _diffrn_reflns_av_R_equivalents 0.0343 _diffrn_reflns_av_sigmaI/netI 0.0239 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4789 _reflns_number_gt 4383 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+18.6076P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4789 _refine_ls_number_parameters 405 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0498 _refine_ls_R_factor_gt 0.0439 _refine_ls_wR_factor_ref 0.0888 _refine_ls_wR_factor_gt 0.0854 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _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 0.378661(18) 0.20874(2) 0.25655(2) 0.04811(13) Uani 1 1 d . . . Ag2 Ag 0.161745(17) 0.20777(2) 0.52864(2) 0.04760(13) Uani 1 1 d . . . N1 N 0.47246(18) 0.2251(2) 0.3507(2) 0.0426(9) Uani 1 1 d . . . N3 N 0.25672(17) 0.22621(18) 0.62254(19) 0.0347(8) Uani 1 1 d . . . O1 O 0.37964(16) 0.06356(17) 0.25260(18) 0.0484(8) Uani 1 1 d . . . O5 O 0.20060(15) 0.07232(17) 0.51940(18) 0.0485(8) Uani 1 1 d . . . O2 O 0.41341(15) -0.01839(17) 0.35429(19) 0.0487(8) Uani 1 1 d . . . O3 O 0.35324(15) 0.10334(15) 0.46381(16) 0.0405(7) Uani 1 1 d . . . O4 O 0.33877(15) -0.01014(15) 0.51915(17) 0.0394(7) Uani 1 1 d . . . H4 H 0.3681 0.0068 0.5577 0.059 Uiso 1 1 calc R . . O6 O 0.11289(15) -0.01363(17) 0.48567(19) 0.0473(8) Uani 1 1 d . . . C1 C 0.5010(2) 0.2935(2) 0.3714(3) 0.0482(12) Uani 1 1 d . . . H1 H 0.4783 0.3358 0.3445 0.058 Uiso 1 1 calc R . . C2 C 0.5624(2) 0.3046(2) 0.4308(3) 0.0425(11) Uani 1 1 d . . . H2 H 0.5802 0.3534 0.4427 0.051 Uiso 1 1 calc R . . C3 C 0.5973(2) 0.2435(2) 0.4724(2) 0.0312(8) Uani 1 1 d . . . C4 C 0.5675(2) 0.1727(2) 0.4504(3) 0.0467(12) Uani 1 1 d . . . H4A H 0.5891 0.1295 0.4764 0.056 Uiso 1 1 calc R . . C5 C 0.5068(2) 0.1658(2) 0.3908(3) 0.0481(12) Uani 1 1 d . . . H5 H 0.4884 0.1174 0.3776 0.058 Uiso 1 1 calc R . . C6 C 0.66293(19) 0.2532(2) 0.5377(2) 0.0293(8) Uani 1 1 d . . . C7 C 0.6933(2) 0.3246(2) 0.5578(2) 0.0374(9) Uani 1 1 d . . . H7 H 0.6724 0.3674 0.5305 0.045 Uiso 1 1 calc R . . C8 C 0.7537(2) 0.3318(2) 0.6176(2) 0.0398(10) Uani 1 1 d . . . H8 H 0.7729 0.3801 0.6296 0.048 Uiso 1 1 calc R . . C9 C 0.7577(2) 0.2039(2) 0.6412(3) 0.0404(10) Uani 1 1 d . . . H9 H 0.7795 0.1620 0.6699 0.049 Uiso 1 1 calc R . . C10 C 0.6971(2) 0.1923(2) 0.5816(3) 0.0390(10) Uani 1 1 d . . . H10 H 0.6790 0.1435 0.5708 0.047 Uiso 1 1 calc R . . C11 C 0.3675(2) 0.0193(2) 0.3077(2) 0.0369(9) Uani 1 1 d . . . C12 C 0.2886(2) 0.0101(2) 0.3156(2) 0.0333(9) Uani 1 1 d . . . C13 C 0.26751(19) 0.0168(2) 0.3902(2) 0.0298(8) Uani 1 1 d . . . C14 C 0.1945(2) 0.0059(2) 0.3967(2) 0.0319(9) Uani 1 1 d . . . C15 C 0.1446(2) -0.0154(2) 0.3267(3) 0.0395(10) Uani 1 1 d . . . H15 H 0.0965 -0.0248 0.3300 0.047 Uiso 1 1 calc R . . C16 C 0.1657(2) -0.0226(2) 0.2531(3) 0.0466(11) Uani 1 1 d . . . H16 H 0.1319 -0.0369 0.2074 0.056 Uiso 1 1 calc R . . C17 C 0.2370(2) -0.0087(2) 0.2467(3) 0.0401(10) Uani 1 1 d . . . H17 H 0.2506 -0.0119 0.1964 0.048 Uiso 1 1 calc R . . C18 C 0.32394(19) 0.0421(2) 0.4621(2) 0.0302(8) Uani 1 1 d . . . C19 C 0.1678(2) 0.0226(2) 0.4740(2) 0.0349(9) Uani 1 1 d . . . C20 C 0.3016(2) 0.1692(2) 0.6505(2) 0.0365(9) Uani 1 1 d . . . H20 H 0.2926 0.1216 0.6269 0.044 Uiso 1 1 calc R . . C21 C 0.3604(2) 0.1783(2) 0.7128(2) 0.0347(9) Uani 1 1 d . . . H21 H 0.3895 0.1367 0.7313 0.042 Uiso 1 1 calc R . . C22 C 0.37701(18) 0.2493(2) 0.7487(2) 0.0279(8) Uani 1 1 d . . . C23 C 0.3304(2) 0.3084(2) 0.7179(2) 0.0383(10) Uani 1 1 d . . . H23 H 0.3388 0.3571 0.7389 0.046 Uiso 1 1 calc R . . C24 C 0.2717(2) 0.2944(2) 0.6559(3) 0.0418(10) Uani 1 1 d . . . H24 H 0.2410 0.3346 0.6366 0.050 Uiso 1 1 calc R . . C25 C 0.44045(19) 0.2605(2) 0.8159(2) 0.0271(8) Uani 1 1 d . . . C26 C 0.4768(2) 0.1991(2) 0.8562(2) 0.0371(9) Uani 1 1 d . . . H26 H 0.4606 0.1501 0.8425 0.045 Uiso 1 1 calc R . . C27 C 0.5372(2) 0.2106(2) 0.9167(2) 0.0367(9) Uani 1 1 d . . . H27 H 0.5611 0.1684 0.9425 0.044 Uiso 1 1 calc R . . C28 C 0.5264(2) 0.3393(2) 0.9021(3) 0.0410(10) Uani 1 1 d . . . H28 H 0.5426 0.3878 0.9185 0.049 Uiso 1 1 calc R . . C29 C 0.4667(2) 0.3325(2) 0.8410(2) 0.0381(10) Uani 1 1 d . . . H29 H 0.4438 0.3756 0.8162 0.046 Uiso 1 1 calc R . . N2 N 0.78690(17) 0.27250(19) 0.6600(2) 0.0367(8) Uani 1 1 d . . . N4 N 0.56276(17) 0.27954(19) 0.9397(2) 0.0366(8) Uani 1 1 d . . . O1W O 0.44026(18) 0.01964(19) 0.64436(19) 0.0425(7) Uani 1 1 d . . . O2W O 0.0314(2) 0.0282(3) 0.6022(2) 0.0684(12) Uani 1 1 d . . . H2WA H 0.058(3) 0.021(3) 0.571(4) 0.08(2) Uiso 1 1 d . . . H2WB H -0.009(3) 0.025(3) 0.575(3) 0.057(16) Uiso 1 1 d . . . H1WB H 0.432(3) -0.009(3) 0.679(3) 0.061(18) Uiso 1 1 d . . . H1WA H 0.487(4) 0.017(3) 0.647(4) 0.09(2) 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 0.0340(2) 0.0587(2) 0.0419(2) -0.00224(16) -0.01648(14) 0.00014(15) Ag2 0.0336(2) 0.0599(2) 0.0390(2) 0.00022(16) -0.01793(14) 0.00260(15) N1 0.0339(19) 0.046(2) 0.040(2) -0.0043(17) -0.0125(15) 0.0013(16) N3 0.0313(18) 0.0363(19) 0.0305(18) -0.0003(14) -0.0083(14) 0.0001(15) O1 0.057(2) 0.0423(18) 0.0473(18) 0.0024(15) 0.0139(15) -0.0015(14) O5 0.0391(17) 0.0500(18) 0.0521(18) -0.0192(15) -0.0014(14) -0.0044(14) O2 0.0326(16) 0.0515(19) 0.059(2) 0.0087(16) 0.0026(14) 0.0112(14) O3 0.0411(16) 0.0311(15) 0.0401(16) 0.0006(12) -0.0143(13) -0.0120(13) O4 0.0373(16) 0.0359(15) 0.0371(16) 0.0063(13) -0.0117(12) -0.0013(12) O6 0.0329(16) 0.0488(18) 0.059(2) -0.0014(15) 0.0068(14) -0.0053(14) C1 0.044(3) 0.038(2) 0.050(3) 0.007(2) -0.021(2) 0.001(2) C2 0.038(2) 0.033(2) 0.048(3) 0.0005(19) -0.0120(19) -0.0057(18) C3 0.026(2) 0.034(2) 0.030(2) -0.0043(17) -0.0014(16) 0.0014(16) C4 0.041(2) 0.030(2) 0.058(3) -0.006(2) -0.019(2) 0.0080(19) C5 0.040(2) 0.035(2) 0.058(3) -0.013(2) -0.017(2) 0.0032(19) C6 0.0249(19) 0.031(2) 0.029(2) -0.0020(16) -0.0019(15) 0.0012(16) C7 0.036(2) 0.028(2) 0.041(2) 0.0025(18) -0.0121(18) 0.0034(17) C8 0.038(2) 0.034(2) 0.041(2) -0.0009(19) -0.0072(18) -0.0047(18) C9 0.037(2) 0.036(2) 0.041(2) 0.0018(19) -0.0104(19) 0.0075(18) C10 0.031(2) 0.033(2) 0.046(2) -0.0020(18) -0.0093(18) 0.0010(17) C11 0.039(2) 0.032(2) 0.038(2) -0.0091(19) 0.0037(18) 0.0065(18) C12 0.031(2) 0.0251(19) 0.039(2) -0.0004(17) -0.0053(17) 0.0060(16) C13 0.027(2) 0.0227(18) 0.034(2) 0.0001(16) -0.0070(16) 0.0029(15) C14 0.029(2) 0.0232(19) 0.039(2) -0.0006(16) -0.0063(16) -0.0002(15) C15 0.028(2) 0.036(2) 0.047(3) -0.0026(19) -0.0125(18) -0.0017(17) C16 0.049(3) 0.041(3) 0.038(2) -0.003(2) -0.019(2) 0.001(2) C17 0.047(3) 0.034(2) 0.034(2) -0.0023(18) -0.0046(19) 0.0016(19) C18 0.0250(19) 0.032(2) 0.030(2) -0.0022(17) -0.0045(15) 0.0070(17) C19 0.027(2) 0.029(2) 0.043(2) 0.0043(18) -0.0063(17) 0.0083(17) C20 0.035(2) 0.029(2) 0.039(2) -0.0015(18) -0.0081(18) -0.0003(17) C21 0.034(2) 0.027(2) 0.036(2) -0.0014(17) -0.0091(17) 0.0051(17) C22 0.0224(19) 0.031(2) 0.0265(19) 0.0046(16) -0.0039(15) 0.0009(15) C23 0.036(2) 0.032(2) 0.039(2) -0.0008(18) -0.0119(18) 0.0007(17) C24 0.037(2) 0.032(2) 0.048(3) 0.0066(19) -0.0113(19) 0.0069(18) C25 0.0213(18) 0.0305(19) 0.0256(19) -0.0007(16) -0.0048(15) 0.0030(15) C26 0.033(2) 0.034(2) 0.038(2) -0.0022(18) -0.0083(17) 0.0020(17) C27 0.030(2) 0.040(2) 0.034(2) 0.0053(18) -0.0063(17) 0.0036(18) C28 0.037(2) 0.033(2) 0.045(2) -0.0044(19) -0.0107(19) -0.0052(18) C29 0.037(2) 0.031(2) 0.041(2) 0.0010(18) -0.0090(18) 0.0000(18) N2 0.0306(18) 0.040(2) 0.0339(18) -0.0020(15) -0.0076(14) 0.0003(15) N4 0.0262(17) 0.043(2) 0.0343(18) -0.0027(15) -0.0087(14) -0.0012(15) O1W 0.0346(18) 0.051(2) 0.0383(17) 0.0073(15) -0.0027(14) 0.0017(15) O2W 0.044(2) 0.098(3) 0.055(2) -0.019(2) -0.009(2) 0.013(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 N1 2.143(3) . ? Ag1 N2 2.147(3) 8_455 ? Ag1 O1 2.560(3) . ? Ag2 N4 2.155(3) 8_455 ? Ag2 N3 2.161(3) . ? Ag2 O5 2.510(3) . ? N1 C1 1.337(5) . ? N1 C5 1.339(5) . ? N3 C24 1.332(5) . ? N3 C20 1.335(5) . ? O1 C11 1.266(5) . ? O5 C19 1.243(5) . ? O2 C11 1.238(5) . ? O3 C18 1.209(4) . ? O4 C18 1.319(4) . ? O4 H4 0.8200 . ? O6 C19 1.260(5) . ? C1 C2 1.383(6) . ? C1 H1 0.9300 . ? C2 C3 1.377(6) . ? C2 H2 0.9300 . ? C3 C4 1.388(6) . ? C3 C6 1.490(5) . ? C4 C5 1.367(6) . ? C4 H4A 0.9300 . ? C5 H5 0.9300 . ? C6 C10 1.386(5) . ? C6 C7 1.395(5) . ? C7 C8 1.365(5) . ? C7 H7 0.9300 . ? C8 N2 1.347(5) . ? C8 H8 0.9300 . ? C9 N2 1.340(5) . ? C9 C10 1.375(6) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 C12 1.521(6) . ? C12 C13 1.392(5) . ? C12 C17 1.396(5) . ? C13 C14 1.409(5) . ? C13 C18 1.509(5) . ? C14 C15 1.404(5) . ? C14 C19 1.511(6) . ? C15 C16 1.376(6) . ? C15 H15 0.9300 . ? C16 C17 1.387(6) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C20 C21 1.375(5) . ? C20 H20 0.9300 . ? C21 C22 1.398(5) . ? C21 H21 0.9300 . ? C22 C23 1.393(5) . ? C22 C25 1.485(5) . ? C23 C24 1.382(5) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26 1.383(5) . ? C25 C29 1.396(5) . ? C26 C27 1.380(5) . ? C26 H26 0.9300 . ? C27 N4 1.336(5) . ? C27 H27 0.9300 . ? C28 N4 1.343(5) . ? C28 C29 1.370(5) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? N2 Ag1 2.147(3) 8_556 ? N4 Ag2 2.155(3) 8_556 ? O1W H1WB 0.81(5) . ? O1W H1WA 0.87(6) . ? O2W H2WA 0.80(6) . ? O2W H2WB 0.81(5) . ? 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 Ag1 N2 163.34(13) . 8_455 ? N1 Ag1 O1 98.31(12) . . ? N2 Ag1 O1 98.22(11) 8_455 . ? N4 Ag2 N3 165.04(13) 8_455 . ? N4 Ag2 O5 106.09(11) 8_455 . ? N3 Ag2 O5 88.86(11) . . ? C1 N1 C5 116.4(3) . . ? C1 N1 Ag1 122.8(3) . . ? C5 N1 Ag1 120.8(3) . . ? C24 N3 C20 117.6(3) . . ? C24 N3 Ag2 121.2(3) . . ? C20 N3 Ag2 121.1(3) . . ? C11 O1 Ag1 126.4(3) . . ? C19 O5 Ag2 126.4(2) . . ? C18 O4 H4 109.5 . . ? N1 C1 C2 123.4(4) . . ? N1 C1 H1 118.3 . . ? C2 C1 H1 118.3 . . ? C3 C2 C1 120.2(4) . . ? C3 C2 H2 119.9 . . ? C1 C2 H2 119.9 . . ? C2 C3 C4 116.1(3) . . ? C2 C3 C6 121.8(3) . . ? C4 C3 C6 122.0(4) . . ? C5 C4 C3 120.7(4) . . ? C5 C4 H4A 119.7 . . ? C3 C4 H4A 119.7 . . ? N1 C5 C4 123.3(4) . . ? N1 C5 H5 118.3 . . ? C4 C5 H5 118.3 . . ? C10 C6 C7 116.3(3) . . ? C10 C6 C3 122.3(3) . . ? C7 C6 C3 121.4(3) . . ? C8 C7 C6 120.3(4) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? N2 C8 C7 123.2(4) . . ? N2 C8 H8 118.4 . . ? C7 C8 H8 118.4 . . ? N2 C9 C10 123.1(4) . . ? N2 C9 H9 118.4 . . ? C10 C9 H9 118.4 . . ? C9 C10 C6 120.3(4) . . ? C9 C10 H10 119.9 . . ? C6 C10 H10 119.9 . . ? O2 C11 O1 126.1(4) . . ? O2 C11 C12 117.2(4) . . ? O1 C11 C12 116.6(3) . . ? C13 C12 C17 119.7(4) . . ? C13 C12 C11 121.5(3) . . ? C17 C12 C11 118.7(4) . . ? C12 C13 C14 120.7(3) . . ? C12 C13 C18 117.9(3) . . ? C14 C13 C18 121.3(3) . . ? C15 C14 C13 118.1(4) . . ? C15 C14 C19 119.5(4) . . ? C13 C14 C19 122.1(3) . . ? C16 C15 C14 121.0(4) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C15 C16 C17 120.5(4) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C16 C17 C12 119.9(4) . . ? C16 C17 H17 120.0 . . ? C12 C17 H17 120.0 . . ? O3 C18 O4 125.2(3) . . ? O3 C18 C13 121.8(3) . . ? O4 C18 C13 113.0(3) . . ? O5 C19 O6 125.7(4) . . ? O5 C19 C14 117.2(4) . . ? O6 C19 C14 117.0(3) . . ? N3 C20 C21 122.5(4) . . ? N3 C20 H20 118.7 . . ? C21 C20 H20 118.7 . . ? C20 C21 C22 120.7(3) . . ? C20 C21 H21 119.7 . . ? C22 C21 H21 119.7 . . ? C23 C22 C21 116.0(3) . . ? C23 C22 C25 122.4(3) . . ? C21 C22 C25 121.6(3) . . ? C24 C23 C22 119.8(4) . . ? C24 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? N3 C24 C23 123.3(4) . . ? N3 C24 H24 118.3 . . ? C23 C24 H24 118.3 . . ? C26 C25 C29 116.9(3) . . ? C26 C25 C22 120.9(3) . . ? C29 C25 C22 122.2(3) . . ? C27 C26 C25 120.1(4) . . ? C27 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? N4 C27 C26 122.8(4) . . ? N4 C27 H27 118.6 . . ? C26 C27 H27 118.6 . . ? N4 C28 C29 123.3(4) . . ? N4 C28 H28 118.3 . . ? C29 C28 H28 118.3 . . ? C28 C29 C25 119.6(4) . . ? C28 C29 H29 120.2 . . ? C25 C29 H29 120.2 . . ? C9 N2 C8 116.8(3) . . ? C9 N2 Ag1 123.2(3) . 8_556 ? C8 N2 Ag1 119.9(3) . 8_556 ? C27 N4 C28 117.2(3) . . ? C27 N4 Ag2 120.5(3) . 8_556 ? C28 N4 Ag2 122.2(3) . 8_556 ? H1WB O1W H1WA 106(5) . . ? H2WA O2W H2WB 105(5) . . ? 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 O1W H1WA O2 0.87(6) 1.87(6) 2.743(4) 176(6) 5_656 O1W H1WB O1 0.81(5) 1.97(5) 2.751(5) 161(5) 6_556 O2W H2WB O6 0.81(5) 2.02(6) 2.830(5) 176(5) 5_556 O2W H2WA O6 0.80(6) 2.02(6) 2.809(6) 170(6) . O4 H4 O1W 0.82 1.80 2.600(4) 165.6 . _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.337 _refine_diff_density_min -0.442 _refine_diff_density_rms 0.064 data_2 _database_code_depnum_ccdc_archive 'CCDC 787310' #TrackingRef '- ZZU-MS3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C29 H19 Ag2 N4 O6, C10 H8 Ag N2, 8(H2 O)' _chemical_formula_sum 'C39 H43 Ag3 N6 O14' _chemical_formula_weight 1143.40 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' Ag Ag -0.8971 1.1015 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.906(3) _cell_length_b 22.606(4) _cell_length_c 17.613(6) _cell_angle_alpha 90.00 _cell_angle_beta 126.56(2) _cell_angle_gamma 90.00 _cell_volume 4127.5(19) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.840 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2288 _exptl_absorpt_coefficient_mu 1.485 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17341 _diffrn_reflns_av_R_equivalents 0.0307 _diffrn_reflns_av_sigmaI/netI 0.0423 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7032 _reflns_number_gt 5729 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+9.9365P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7032 _refine_ls_number_parameters 568 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0709 _refine_ls_R_factor_gt 0.0544 _refine_ls_wR_factor_ref 0.1160 _refine_ls_wR_factor_gt 0.1066 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.078 _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 N3 N 0.1884(5) 0.74989(18) 0.0643(3) 0.0373(11) Uani 1 1 d . . . Ag1 Ag 0.17468(5) 0.156434(17) 0.09924(4) 0.04794(16) Uani 1 1 d . . . Ag2 Ag 0.47553(5) 0.206133(17) 0.26614(4) 0.05031(16) Uani 1 1 d . . . Ag3 Ag 0.20205(5) 0.655723(18) 0.06472(4) 0.05652(18) Uani 1 1 d . . . O1 O 0.1917(5) 0.13456(19) 0.2479(3) 0.0564(12) Uani 1 1 d . . . O2 O 0.0414(5) 0.11418(18) 0.2687(3) 0.0602(13) Uani 1 1 d . . . O3 O 0.4583(4) 0.21303(16) 0.4144(3) 0.0417(10) Uani 1 1 d . . . O4 O 0.3806(4) 0.15133(15) 0.4684(3) 0.0433(10) Uani 1 1 d . . . O5 O 0.4499(4) 0.29267(16) 0.5628(3) 0.0436(10) Uani 1 1 d . . . O6 O 0.4069(4) 0.37344(17) 0.4772(3) 0.0544(12) Uani 1 1 d . . . N1 N 0.1526(4) 0.25070(17) 0.0840(3) 0.0343(11) Uani 1 1 d . . . N2 N 0.1828(5) 0.56173(18) 0.0660(3) 0.0396(12) Uani 1 1 d . . . N4 N 0.1740(4) 1.06218(17) 0.0800(3) 0.0342(11) Uani 1 1 d . . . C1 C 0.1340(5) 0.2098(2) 0.3088(3) 0.0276(11) Uani 1 1 d . . . C2 C 0.0232(5) 0.2441(2) 0.2649(4) 0.0325(12) Uani 1 1 d . . . H2 H -0.0564 0.2269 0.2197 0.039 Uiso 1 1 calc R . . C3 C 0.0290(5) 0.3034(2) 0.2873(4) 0.0343(13) Uani 1 1 d . . . H3 H -0.0452 0.3265 0.2557 0.041 Uiso 1 1 calc R . . C4 C 0.1472(5) 0.3274(2) 0.3574(4) 0.0339(13) Uani 1 1 d . . . H4 H 0.1519 0.3671 0.3728 0.041 Uiso 1 1 calc R . . C5 C 0.2599(5) 0.2938(2) 0.4058(4) 0.0290(12) Uani 1 1 d . . . C6 C 0.2537(5) 0.2341(2) 0.3792(3) 0.0251(11) Uani 1 1 d . . . C7 C 0.3829(6) 0.3219(2) 0.4886(4) 0.0354(13) Uani 1 1 d . . . C8 C 0.3754(5) 0.1966(2) 0.4255(3) 0.0312(12) Uani 1 1 d . . . C9 C 0.1228(6) 0.1476(2) 0.2724(4) 0.0403(15) Uani 1 1 d . . . C10 C 0.1718(6) 0.2850(2) 0.1530(4) 0.0393(14) Uani 1 1 d . . . H10 H 0.1880 0.2670 0.2066 0.047 Uiso 1 1 calc R . . C11 C 0.1688(6) 0.3457(2) 0.1485(4) 0.0380(14) Uani 1 1 d . . . H11 H 0.1806 0.3678 0.1977 0.046 Uiso 1 1 calc R . . C12 C 0.1483(5) 0.3740(2) 0.0708(4) 0.0292(12) Uani 1 1 d . . . C13 C 0.1251(6) 0.3382(2) -0.0024(4) 0.0371(14) Uani 1 1 d . . . H13 H 0.1085 0.3552 -0.0567 0.044 Uiso 1 1 calc R . . C14 C 0.1270(6) 0.2776(2) 0.0064(4) 0.0405(14) Uani 1 1 d . . . H14 H 0.1098 0.2542 -0.0434 0.049 Uiso 1 1 calc R . . C15 C 0.1563(5) 0.4391(2) 0.0670(3) 0.0276(12) Uani 1 1 d . . . C16 C 0.1371(6) 0.4759(2) 0.1203(4) 0.0357(13) Uani 1 1 d . . . H16 H 0.1154 0.4603 0.1579 0.043 Uiso 1 1 calc R . . C17 C 0.1506(6) 0.5360(2) 0.1169(4) 0.0418(15) Uani 1 1 d . . . H17 H 0.1362 0.5601 0.1526 0.050 Uiso 1 1 calc R . . C18 C 0.2015(6) 0.5261(2) 0.0152(4) 0.0423(15) Uani 1 1 d . . . H18 H 0.2244 0.5431 -0.0209 0.051 Uiso 1 1 calc R . . C19 C 0.1890(6) 0.4658(2) 0.0129(4) 0.0404(14) Uani 1 1 d . . . H19 H 0.2022 0.4429 -0.0246 0.048 Uiso 1 1 calc R . . C30 C 0.1946(6) 0.7794(2) 0.1331(4) 0.0400(14) Uani 1 1 d . . . H30 H 0.2040 0.7576 0.1817 0.048 Uiso 1 1 calc R . . C31 C 0.1878(6) 0.8395(2) 0.1357(4) 0.0388(14) Uani 1 1 d . . . H31 H 0.1943 0.8577 0.1858 0.047 Uiso 1 1 calc R . . C32 C 0.1711(5) 0.8737(2) 0.0633(4) 0.0287(12) Uani 1 1 d . . . C33 C 0.1611(6) 0.8430(2) -0.0090(4) 0.0414(15) Uani 1 1 d . . . H33 H 0.1470 0.8636 -0.0601 0.050 Uiso 1 1 calc R . . C34 C 0.1719(6) 0.7827(2) -0.0054(4) 0.0466(16) Uani 1 1 d . . . H34 H 0.1675 0.7635 -0.0540 0.056 Uiso 1 1 calc R . . C35 C 0.1688(5) 0.9390(2) 0.0664(3) 0.0268(11) Uani 1 1 d . . . C36 C 0.1283(5) 0.9675(2) 0.1139(4) 0.0326(12) Uani 1 1 d . . . H36 H 0.0987 0.9455 0.1421 0.039 Uiso 1 1 calc R . . C37 C 0.1314(5) 1.0281(2) 0.1198(4) 0.0335(13) Uani 1 1 d . . . H37 H 0.1035 1.0464 0.1519 0.040 Uiso 1 1 calc R . . C38 C 0.2112(6) 1.0347(2) 0.0338(4) 0.0368(13) Uani 1 1 d . . . H38 H 0.2400 1.0576 0.0060 0.044 Uiso 1 1 calc R . . C39 C 0.2101(5) 0.9741(2) 0.0241(4) 0.0311(12) Uani 1 1 d . . . H39 H 0.2364 0.9570 -0.0099 0.037 Uiso 1 1 calc R . . N5 N 0.4818(4) 0.30021(18) 0.2596(3) 0.0353(11) Uani 1 1 d . . . N6 N 0.5137(4) 0.61261(17) 0.2405(3) 0.0321(10) Uani 1 1 d . . . C20 C 0.4943(6) 0.3346(2) 0.3268(4) 0.0362(14) Uani 1 1 d . . . H20 H 0.4996 0.3166 0.3765 0.043 Uiso 1 1 calc R . . C21 C 0.4996(5) 0.3951(2) 0.3255(4) 0.0348(13) Uani 1 1 d . . . H21 H 0.5090 0.4170 0.3740 0.042 Uiso 1 1 calc R . . C22 C 0.4910(5) 0.4241(2) 0.2522(4) 0.0276(12) Uani 1 1 d . . . C23 C 0.4769(5) 0.3876(2) 0.1818(4) 0.0335(13) Uani 1 1 d . . . H23 H 0.4708 0.4044 0.1311 0.040 Uiso 1 1 calc R . . C24 C 0.4720(5) 0.3271(2) 0.1879(4) 0.0334(13) Uani 1 1 d . . . H24 H 0.4615 0.3039 0.1402 0.040 Uiso 1 1 calc R . . C25 C 0.4968(5) 0.4892(2) 0.2481(3) 0.0267(12) Uani 1 1 d . . . C26 C 0.4668(5) 0.5264(2) 0.2949(4) 0.0322(12) Uani 1 1 d . . . H26 H 0.4402 0.5107 0.3294 0.039 Uiso 1 1 calc R . . C27 C 0.4766(6) 0.5875(2) 0.2902(4) 0.0383(14) Uani 1 1 d . . . H27 H 0.4568 0.6118 0.3226 0.046 Uiso 1 1 calc R . . C28 C 0.5413(6) 0.5767(2) 0.1945(4) 0.0403(14) Uani 1 1 d . . . H28 H 0.5655 0.5934 0.1589 0.048 Uiso 1 1 calc R . . C29 C 0.5356(6) 0.5160(2) 0.1973(4) 0.0358(13) Uani 1 1 d . . . H29 H 0.5577 0.4928 0.1654 0.043 Uiso 1 1 calc R . . O1W O 0.3013(4) 0.6676(2) -0.0330(3) 0.0625(13) Uani 1 1 d . . . H1WB H 0.3772 0.6777 0.0121 0.094 Uiso 1 1 d R . . H1WA H 0.2969 0.6426 -0.0708 0.094 Uiso 1 1 d R . . O2W O 0.1825(5) 0.6403(2) 0.2532(4) 0.0724(15) Uani 1 1 d . . . H2WA H 0.1150 0.6268 0.2449 0.109 Uiso 1 1 d R . . H2WB H 0.1973 0.6764 0.2705 0.109 Uiso 1 1 d R . . O3W O 0.6310(12) 0.5350(3) 0.0645(9) 0.174(6) Uani 0.77 1 d P . . H3WA H 0.5980 0.5168 0.0126 0.260 Uiso 0.77 1 d PR . . H3WB H 0.6287 0.5720 0.0553 0.260 Uiso 0.77 1 d PR . . O4W O 0.3548(4) 0.57534(18) 0.4245(3) 0.0578(12) Uani 1 1 d . . . H4WB H 0.2967 0.5955 0.3770 0.087 Uiso 1 1 d R . . H4WA H 0.4335 0.5864 0.4574 0.087 Uiso 1 1 d R . . O5W O 0.7415(4) 0.96280(18) 0.1479(3) 0.0571(12) Uani 1 1 d . . . H5WA H 0.7362 0.9997 0.1545 0.086 Uiso 1 1 d R . . H5WB H 0.6692 0.9502 0.1003 0.086 Uiso 1 1 d R . . O6W O 1.0069(5) -0.0092(2) 0.2452(4) 0.0744(16) Uani 1 1 d . . . H6WA H 0.9271 -0.0157 0.2086 0.089 Uiso 1 1 d R . . H6WB H 1.0216 0.0272 0.2570 0.089 Uiso 1 1 d R . . O7W O 0.2318(7) 0.9264(3) 0.3386(5) 0.114(2) Uani 1 1 d . . . H7WA H 0.1613 0.9461 0.3050 0.172 Uiso 1 1 d R . . H7WB H 0.2863 0.9544 0.3615 0.172 Uiso 1 1 d R . . O8W O 0.3039(4) 0.7410(2) 0.3512(3) 0.0683(14) Uani 1 1 d . . . H8WA H 0.3813 0.7293 0.3821 0.102 Uiso 1 1 d R . . H8WB H 0.2966 0.7710 0.3767 0.102 Uiso 1 1 d R . . O9W O 0.532(3) 0.4412(10) 0.022(2) 0.101(10) Uani 0.23 1 d P . . H9WA H 0.5210 0.4562 -0.0264 0.151 Uiso 0.23 1 d PR . . H9WB H 0.4842 0.4107 0.0060 0.151 Uiso 0.23 1 d 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 N3 0.051(3) 0.015(2) 0.044(3) -0.0018(19) 0.027(3) -0.0005(19) Ag1 0.0607(3) 0.0155(2) 0.0684(3) 0.00096(19) 0.0389(3) 0.00125(19) Ag2 0.0570(3) 0.0138(2) 0.0679(3) 0.00017(19) 0.0305(3) 0.00094(19) Ag3 0.0634(4) 0.0157(2) 0.0695(4) 0.0001(2) 0.0282(3) -0.0005(2) O1 0.073(3) 0.053(3) 0.053(3) -0.020(2) 0.043(3) 0.000(2) O2 0.062(3) 0.028(2) 0.088(4) -0.015(2) 0.044(3) -0.015(2) O3 0.037(2) 0.039(2) 0.055(3) 0.0054(18) 0.031(2) 0.0068(17) O4 0.059(3) 0.032(2) 0.044(2) 0.0129(17) 0.033(2) 0.0127(18) O5 0.044(3) 0.041(2) 0.030(2) 0.0019(17) 0.014(2) -0.0002(18) O6 0.053(3) 0.030(2) 0.051(3) -0.0002(18) 0.016(2) -0.0165(19) N1 0.047(3) 0.018(2) 0.047(3) 0.003(2) 0.033(3) 0.0012(19) N2 0.044(3) 0.021(2) 0.048(3) -0.001(2) 0.024(3) 0.001(2) N4 0.043(3) 0.016(2) 0.039(3) 0.0010(18) 0.022(2) 0.0011(18) C1 0.038(3) 0.022(3) 0.028(3) 0.000(2) 0.023(3) -0.001(2) C2 0.025(3) 0.034(3) 0.029(3) -0.003(2) 0.011(3) -0.006(2) C3 0.033(3) 0.032(3) 0.038(3) 0.006(2) 0.021(3) 0.009(2) C4 0.041(3) 0.022(3) 0.039(3) -0.005(2) 0.024(3) -0.002(2) C5 0.037(3) 0.025(3) 0.027(3) -0.002(2) 0.021(3) -0.002(2) C6 0.028(3) 0.028(3) 0.024(3) 0.001(2) 0.018(2) -0.001(2) C7 0.043(4) 0.026(3) 0.042(3) -0.008(2) 0.028(3) -0.002(2) C8 0.037(3) 0.027(3) 0.023(3) -0.001(2) 0.014(3) 0.003(2) C9 0.050(4) 0.026(3) 0.033(3) -0.007(2) 0.018(3) -0.001(3) C10 0.056(4) 0.027(3) 0.044(3) 0.003(2) 0.035(3) -0.002(3) C11 0.053(4) 0.030(3) 0.043(3) -0.002(2) 0.035(3) 0.000(3) C12 0.038(3) 0.018(3) 0.036(3) 0.003(2) 0.024(3) 0.000(2) C13 0.059(4) 0.025(3) 0.035(3) -0.002(2) 0.032(3) -0.001(2) C14 0.059(4) 0.022(3) 0.047(4) -0.010(2) 0.034(3) -0.003(2) C15 0.032(3) 0.016(2) 0.030(3) -0.002(2) 0.015(3) 0.001(2) C16 0.049(4) 0.024(3) 0.034(3) -0.005(2) 0.024(3) -0.002(2) C17 0.059(4) 0.021(3) 0.045(3) -0.005(2) 0.030(3) 0.005(3) C18 0.060(4) 0.022(3) 0.053(4) 0.005(3) 0.037(3) -0.002(3) C19 0.060(4) 0.026(3) 0.049(4) 0.002(2) 0.040(3) 0.001(3) C30 0.059(4) 0.015(3) 0.051(4) 0.004(2) 0.035(3) -0.003(2) C31 0.055(4) 0.030(3) 0.042(3) -0.001(2) 0.035(3) 0.000(3) C32 0.037(3) 0.018(3) 0.033(3) -0.001(2) 0.022(3) -0.001(2) C33 0.068(4) 0.021(3) 0.038(3) 0.003(2) 0.033(3) -0.001(3) C34 0.074(5) 0.021(3) 0.043(4) -0.006(2) 0.034(4) -0.002(3) C35 0.031(3) 0.020(3) 0.024(3) -0.001(2) 0.014(2) -0.002(2) C36 0.044(3) 0.025(3) 0.037(3) 0.001(2) 0.029(3) 0.000(2) C37 0.043(3) 0.028(3) 0.031(3) -0.004(2) 0.022(3) 0.002(2) C38 0.049(4) 0.025(3) 0.041(3) 0.004(2) 0.030(3) 0.001(2) C39 0.043(3) 0.024(3) 0.035(3) 0.004(2) 0.029(3) 0.007(2) N5 0.046(3) 0.019(2) 0.044(3) -0.0015(19) 0.028(3) -0.0012(19) N6 0.043(3) 0.015(2) 0.040(3) -0.0007(18) 0.025(2) -0.0023(18) C20 0.054(4) 0.014(3) 0.045(3) 0.005(2) 0.032(3) 0.001(2) C21 0.049(4) 0.025(3) 0.038(3) -0.004(2) 0.030(3) -0.005(2) C22 0.033(3) 0.019(3) 0.034(3) 0.000(2) 0.021(3) -0.001(2) C23 0.042(3) 0.028(3) 0.036(3) 0.001(2) 0.026(3) 0.001(2) C24 0.043(3) 0.017(3) 0.040(3) -0.003(2) 0.024(3) 0.003(2) C25 0.034(3) 0.011(2) 0.033(3) -0.0035(19) 0.019(3) 0.0011(19) C26 0.045(3) 0.024(3) 0.039(3) -0.002(2) 0.031(3) -0.003(2) C27 0.049(4) 0.024(3) 0.038(3) -0.004(2) 0.024(3) 0.003(2) C28 0.055(4) 0.026(3) 0.048(4) 0.002(2) 0.035(3) 0.001(3) C29 0.057(4) 0.016(3) 0.045(3) -0.004(2) 0.036(3) -0.004(2) O1W 0.051(3) 0.067(3) 0.069(3) -0.012(2) 0.035(3) -0.009(2) O2W 0.065(3) 0.059(3) 0.095(4) -0.030(3) 0.049(3) 0.000(2) O3W 0.334(16) 0.056(5) 0.354(16) 0.055(7) 0.326(15) 0.056(7) O4W 0.058(3) 0.053(3) 0.065(3) -0.005(2) 0.039(3) -0.016(2) O5W 0.057(3) 0.045(3) 0.059(3) -0.009(2) 0.029(3) -0.002(2) O6W 0.064(3) 0.045(3) 0.100(4) -0.004(3) 0.041(3) -0.002(2) O7W 0.128(6) 0.123(5) 0.109(5) 0.053(4) 0.080(5) 0.052(4) O8W 0.048(3) 0.066(3) 0.066(3) -0.012(2) 0.021(3) 0.003(2) O9W 0.17(3) 0.068(16) 0.13(2) -0.067(16) 0.13(2) -0.068(17) _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 N3 C34 1.339(7) . ? N3 C30 1.343(7) . ? N3 Ag3 2.136(4) . ? Ag1 N1 2.146(4) . ? Ag1 N4 2.157(4) 1_545 ? Ag1 O1 2.542(5) . ? Ag1 Ag2 3.3738(13) . ? Ag2 N6 2.127(4) 2_645 ? Ag2 N5 2.134(4) . ? Ag3 N2 2.141(4) . ? Ag3 O1W 2.702(5) . ? O1 C9 1.234(7) . ? O2 C9 1.263(7) . ? O3 C8 1.252(7) . ? O4 C8 1.250(6) . ? O5 C7 1.243(6) . ? O6 C7 1.252(6) . ? N1 C10 1.334(7) . ? N1 C14 1.344(7) . ? N2 C17 1.326(7) . ? N2 C18 1.329(7) . ? N4 C38 1.320(7) . ? N4 C37 1.359(7) . ? N4 Ag1 2.157(4) 1_565 ? C1 C2 1.388(7) . ? C1 C6 1.393(7) . ? C1 C9 1.517(7) . ? C2 C3 1.387(7) . ? C2 H2 0.9300 . ? C3 C4 1.379(7) . ? C3 H3 0.9300 . ? C4 C5 1.393(7) . ? C4 H4 0.9300 . ? C5 C6 1.415(7) . ? C5 C7 1.515(7) . ? C6 C8 1.524(7) . ? C10 C11 1.373(7) . ? C10 H10 0.9300 . ? C11 C12 1.386(7) . ? C11 H11 0.9300 . ? C12 C13 1.395(7) . ? C12 C15 1.479(7) . ? C13 C14 1.379(7) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 C16 1.382(7) . ? C15 C19 1.390(7) . ? C16 C17 1.374(7) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C19 1.370(7) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C30 C31 1.364(7) . ? C30 H30 0.9300 . ? C31 C32 1.394(7) . ? C31 H31 0.9300 . ? C32 C33 1.387(7) . ? C32 C35 1.479(7) . ? C33 C34 1.368(7) . ? C33 H33 0.9300 . ? C34 H34 0.9300 . ? C35 C36 1.382(7) . ? C35 C39 1.393(7) . ? C36 C37 1.372(7) . ? C36 H36 0.9300 . ? C37 H37 0.9300 . ? C38 C39 1.380(7) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? N5 C24 1.337(7) . ? N5 C20 1.344(7) . ? N6 C28 1.337(7) . ? N6 C27 1.349(7) . ? N6 Ag2 2.127(4) 2_655 ? C20 C21 1.369(7) . ? C20 H20 0.9300 . ? C21 C22 1.391(7) . ? C21 H21 0.9300 . ? C22 C23 1.408(7) . ? C22 C25 1.478(7) . ? C23 C24 1.376(7) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26 1.385(7) . ? C25 C29 1.396(7) . ? C26 C27 1.393(7) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 C29 1.376(7) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? O1W H1WB 0.8463 . ? O1W H1WA 0.8490 . ? O2W H2WA 0.8503 . ? O2W H2WB 0.8508 . ? O3W O9W 1.79(3) 3_665 ? O3W H3WA 0.8501 . ? O3W H3WB 0.8499 . ? O4W H4WB 0.8502 . ? O4W H4WA 0.8530 . ? O5W H5WA 0.8499 . ? O5W H5WB 0.8499 . ? O6W H6WA 0.8406 . ? O6W H6WB 0.8423 . ? O7W H7WA 0.8585 . ? O7W H7WB 0.8501 . ? O8W H8WA 0.8463 . ? O8W H8WB 0.8505 . ? O9W O3W 1.79(3) 3_665 ? O9W H9WA 0.8501 . ? O9W H9WB 0.8505 . ? 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 C34 N3 C30 116.3(4) . . ? C34 N3 Ag3 121.6(4) . . ? C30 N3 Ag3 122.1(4) . . ? N1 Ag1 N4 166.85(17) . 1_545 ? N1 Ag1 O1 104.20(15) . . ? N4 Ag1 O1 87.70(15) 1_545 . ? N1 Ag1 Ag2 77.08(12) . . ? N4 Ag1 Ag2 111.15(12) 1_545 . ? O1 Ag1 Ag2 79.56(11) . . ? N6 Ag2 N5 169.10(18) 2_645 . ? N6 Ag2 Ag1 72.55(12) 2_645 . ? N5 Ag2 Ag1 110.23(13) . . ? N3 Ag3 N2 168.31(19) . . ? N3 Ag3 O1W 88.20(16) . . ? N2 Ag3 O1W 101.99(17) . . ? C9 O1 Ag1 132.5(4) . . ? C10 N1 C14 117.6(4) . . ? C10 N1 Ag1 121.7(4) . . ? C14 N1 Ag1 120.6(4) . . ? C17 N2 C18 116.4(5) . . ? C17 N2 Ag3 121.9(4) . . ? C18 N2 Ag3 121.7(4) . . ? C38 N4 C37 117.2(4) . . ? C38 N4 Ag1 126.4(4) . 1_565 ? C37 N4 Ag1 116.3(4) . 1_565 ? C2 C1 C6 120.3(5) . . ? C2 C1 C9 118.3(5) . . ? C6 C1 C9 121.2(5) . . ? C3 C2 C1 121.1(5) . . ? C3 C2 H2 119.4 . . ? C1 C2 H2 119.4 . . ? C4 C3 C2 118.6(5) . . ? C4 C3 H3 120.7 . . ? C2 C3 H3 120.7 . . ? C3 C4 C5 121.9(5) . . ? C3 C4 H4 119.1 . . ? C5 C4 H4 119.1 . . ? C4 C5 C6 119.0(5) . . ? C4 C5 C7 118.3(4) . . ? C6 C5 C7 122.6(5) . . ? C1 C6 C5 118.9(5) . . ? C1 C6 C8 120.0(4) . . ? C5 C6 C8 121.1(5) . . ? O5 C7 O6 125.4(5) . . ? O5 C7 C5 117.5(5) . . ? O6 C7 C5 117.0(5) . . ? O4 C8 O3 126.4(5) . . ? O4 C8 C6 116.4(5) . . ? O3 C8 C6 117.2(4) . . ? O1 C9 O2 126.1(5) . . ? O1 C9 C1 117.5(5) . . ? O2 C9 C1 116.4(6) . . ? N1 C10 C11 123.0(5) . . ? N1 C10 H10 118.5 . . ? C11 C10 H10 118.5 . . ? C10 C11 C12 120.0(5) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C11 C12 C13 117.0(5) . . ? C11 C12 C15 121.8(5) . . ? C13 C12 C15 121.2(5) . . ? C14 C13 C12 119.5(5) . . ? C14 C13 H13 120.2 . . ? C12 C13 H13 120.2 . . ? N1 C14 C13 122.8(5) . . ? N1 C14 H14 118.6 . . ? C13 C14 H14 118.6 . . ? C16 C15 C19 117.0(5) . . ? C16 C15 C12 121.6(5) . . ? C19 C15 C12 121.3(5) . . ? C17 C16 C15 119.2(5) . . ? C17 C16 H16 120.4 . . ? C15 C16 H16 120.4 . . ? N2 C17 C16 124.2(5) . . ? N2 C17 H17 117.9 . . ? C16 C17 H17 117.9 . . ? N2 C18 C19 124.0(6) . . ? N2 C18 H18 118.0 . . ? C19 C18 H18 118.0 . . ? C18 C19 C15 119.3(5) . . ? C18 C19 H19 120.4 . . ? C15 C19 H19 120.4 . . ? N3 C30 C31 123.7(5) . . ? N3 C30 H30 118.1 . . ? C31 C30 H30 118.1 . . ? C30 C31 C32 119.9(5) . . ? C30 C31 H31 120.0 . . ? C32 C31 H31 120.0 . . ? C33 C32 C31 116.3(5) . . ? C33 C32 C35 122.7(5) . . ? C31 C32 C35 121.0(5) . . ? C34 C33 C32 120.3(5) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? N3 C34 C33 123.4(5) . . ? N3 C34 H34 118.3 . . ? C33 C34 H34 118.3 . . ? C36 C35 C39 117.5(5) . . ? C36 C35 C32 120.8(5) . . ? C39 C35 C32 121.7(5) . . ? C37 C36 C35 120.4(5) . . ? C37 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? N4 C37 C36 122.0(5) . . ? N4 C37 H37 119.0 . . ? C36 C37 H37 119.0 . . ? N4 C38 C39 124.3(5) . . ? N4 C38 H38 117.8 . . ? C39 C38 H38 117.8 . . ? C38 C39 C35 118.5(5) . . ? C38 C39 H39 120.7 . . ? C35 C39 H39 120.7 . . ? C24 N5 C20 117.5(4) . . ? C24 N5 Ag2 121.3(4) . . ? C20 N5 Ag2 121.2(4) . . ? C28 N6 C27 117.7(5) . . ? C28 N6 Ag2 121.4(4) . 2_655 ? C27 N6 Ag2 120.9(4) . 2_655 ? N5 C20 C21 123.0(5) . . ? N5 C20 H20 118.5 . . ? C21 C20 H20 118.5 . . ? C20 C21 C22 120.6(5) . . ? C20 C21 H21 119.7 . . ? C22 C21 H21 119.7 . . ? C21 C22 C23 116.0(5) . . ? C21 C22 C25 122.5(5) . . ? C23 C22 C25 121.5(5) . . ? C24 C23 C22 120.1(5) . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? N5 C24 C23 122.9(5) . . ? N5 C24 H24 118.6 . . ? C23 C24 H24 118.6 . . ? C26 C25 C29 116.8(5) . . ? C26 C25 C22 122.4(5) . . ? C29 C25 C22 120.8(5) . . ? C25 C26 C27 120.1(5) . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? N6 C27 C26 122.3(5) . . ? N6 C27 H27 118.9 . . ? C26 C27 H27 118.9 . . ? N6 C28 C29 123.0(6) . . ? N6 C28 H28 118.5 . . ? C29 C28 H28 118.5 . . ? C28 C29 C25 120.2(5) . . ? C28 C29 H29 119.9 . . ? C25 C29 H29 119.9 . . ? Ag3 O1W H1WB 98.8 . . ? Ag3 O1W H1WA 126.8 . . ? H1WB O1W H1WA 114.5 . . ? H2WA O2W H2WB 113.2 . . ? O9W O3W H3WA 69.3 3_665 . ? O9W O3W H3WB 69.6 3_665 . ? H3WA O3W H3WB 109.5 . . ? H4WB O4W H4WA 120.6 . . ? H5WA O5W H5WB 109.5 . . ? H6WA O6W H6WB 110.7 . . ? H7WA O7W H7WB 100.1 . . ? H8WA O8W H8WB 111.7 . . ? O3W O9W H9WA 67.6 3_665 . ? O3W O9W H9WB 73.5 3_665 . ? H9WA O9W H9WB 109.6 . . ? 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 Ag1 Ag2 N6 -172.44(18) . . . 2_645 ? N4 Ag1 Ag2 N6 -3.19(19) 1_545 . . 2_645 ? O1 Ag1 Ag2 N6 80.21(16) . . . 2_645 ? N1 Ag1 Ag2 N5 -3.59(18) . . . . ? N4 Ag1 Ag2 N5 165.67(19) 1_545 . . . ? O1 Ag1 Ag2 N5 -110.94(17) . . . . ? C34 N3 Ag3 N2 -122.1(9) . . . . ? C30 N3 Ag3 N2 57.3(11) . . . . ? C34 N3 Ag3 O1W 28.8(5) . . . . ? C30 N3 Ag3 O1W -151.8(5) . . . . ? N1 Ag1 O1 C9 53.1(5) . . . . ? N4 Ag1 O1 C9 -121.3(5) 1_545 . . . ? Ag2 Ag1 O1 C9 126.8(5) . . . . ? N4 Ag1 N1 C10 165.8(7) 1_545 . . . ? O1 Ag1 N1 C10 11.5(5) . . . . ? Ag2 Ag1 N1 C10 -64.1(4) . . . . ? N4 Ag1 N1 C14 -18.6(11) 1_545 . . . ? O1 Ag1 N1 C14 -172.9(4) . . . . ? Ag2 Ag1 N1 C14 111.5(4) . . . . ? N3 Ag3 N2 C17 -37.7(11) . . . . ? O1W Ag3 N2 C17 172.1(4) . . . . ? N3 Ag3 N2 C18 141.8(8) . . . . ? O1W Ag3 N2 C18 -8.5(5) . . . . ? C6 C1 C2 C3 2.4(8) . . . . ? C9 C1 C2 C3 -172.4(5) . . . . ? C1 C2 C3 C4 -2.8(8) . . . . ? C2 C3 C4 C5 0.0(8) . . . . ? C3 C4 C5 C6 3.0(8) . . . . ? C3 C4 C5 C7 -173.6(5) . . . . ? C2 C1 C6 C5 0.7(7) . . . . ? C9 C1 C6 C5 175.4(5) . . . . ? C2 C1 C6 C8 -178.5(5) . . . . ? C9 C1 C6 C8 -3.9(7) . . . . ? C4 C5 C6 C1 -3.3(7) . . . . ? C7 C5 C6 C1 173.1(5) . . . . ? C4 C5 C6 C8 175.9(5) . . . . ? C7 C5 C6 C8 -7.7(7) . . . . ? C4 C5 C7 O5 133.0(5) . . . . ? C6 C5 C7 O5 -43.4(8) . . . . ? C4 C5 C7 O6 -45.2(7) . . . . ? C6 C5 C7 O6 138.4(5) . . . . ? C1 C6 C8 O4 -61.1(6) . . . . ? C5 C6 C8 O4 119.7(5) . . . . ? C1 C6 C8 O3 116.7(5) . . . . ? C5 C6 C8 O3 -62.5(7) . . . . ? Ag1 O1 C9 O2 100.2(7) . . . . ? Ag1 O1 C9 C1 -78.6(6) . . . . ? C2 C1 C9 O1 124.1(6) . . . . ? C6 C1 C9 O1 -50.6(7) . . . . ? C2 C1 C9 O2 -54.8(7) . . . . ? C6 C1 C9 O2 130.5(6) . . . . ? C14 N1 C10 C11 -1.2(9) . . . . ? Ag1 N1 C10 C11 174.5(5) . . . . ? N1 C10 C11 C12 -1.6(10) . . . . ? C10 C11 C12 C13 3.0(9) . . . . ? C10 C11 C12 C15 -174.3(5) . . . . ? C11 C12 C13 C14 -1.7(9) . . . . ? C15 C12 C13 C14 175.6(5) . . . . ? C10 N1 C14 C13 2.6(9) . . . . ? Ag1 N1 C14 C13 -173.1(5) . . . . ? C12 C13 C14 N1 -1.2(9) . . . . ? C11 C12 C15 C16 -24.2(8) . . . . ? C13 C12 C15 C16 158.6(6) . . . . ? C11 C12 C15 C19 153.0(6) . . . . ? C13 C12 C15 C19 -24.2(8) . . . . ? C19 C15 C16 C17 0.2(8) . . . . ? C12 C15 C16 C17 177.5(5) . . . . ? C18 N2 C17 C16 0.6(9) . . . . ? Ag3 N2 C17 C16 -179.9(4) . . . . ? C15 C16 C17 N2 -0.8(9) . . . . ? C17 N2 C18 C19 0.2(9) . . . . ? Ag3 N2 C18 C19 -179.3(5) . . . . ? N2 C18 C19 C15 -0.8(10) . . . . ? C16 C15 C19 C18 0.5(8) . . . . ? C12 C15 C19 C18 -176.8(5) . . . . ? C34 N3 C30 C31 -1.4(9) . . . . ? Ag3 N3 C30 C31 179.1(5) . . . . ? N3 C30 C31 C32 1.3(10) . . . . ? C30 C31 C32 C33 0.6(9) . . . . ? C30 C31 C32 C35 -177.5(5) . . . . ? C31 C32 C33 C34 -2.1(9) . . . . ? C35 C32 C33 C34 175.9(6) . . . . ? C30 N3 C34 C33 -0.2(9) . . . . ? Ag3 N3 C34 C33 179.2(5) . . . . ? C32 C33 C34 N3 2.0(10) . . . . ? C33 C32 C35 C36 154.2(6) . . . . ? C31 C32 C35 C36 -27.9(8) . . . . ? C33 C32 C35 C39 -27.5(8) . . . . ? C31 C32 C35 C39 150.4(5) . . . . ? C39 C35 C36 C37 -1.1(8) . . . . ? C32 C35 C36 C37 177.3(5) . . . . ? C38 N4 C37 C36 0.9(8) . . . . ? Ag1 N4 C37 C36 -178.9(4) 1_565 . . . ? C35 C36 C37 N4 -0.1(8) . . . . ? C37 N4 C38 C39 -0.4(8) . . . . ? Ag1 N4 C38 C39 179.3(4) 1_565 . . . ? N4 C38 C39 C35 -0.8(9) . . . . ? C36 C35 C39 C38 1.5(8) . . . . ? C32 C35 C39 C38 -176.9(5) . . . . ? N6 Ag2 N5 C24 32.1(12) 2_645 . . . ? Ag1 Ag2 N5 C24 -70.8(4) . . . . ? N6 Ag2 N5 C20 -148.7(8) 2_645 . . . ? Ag1 Ag2 N5 C20 108.4(4) . . . . ? C24 N5 C20 C21 -1.2(9) . . . . ? Ag2 N5 C20 C21 179.5(4) . . . . ? N5 C20 C21 C22 0.5(9) . . . . ? C20 C21 C22 C23 0.0(8) . . . . ? C20 C21 C22 C25 -179.7(5) . . . . ? C21 C22 C23 C24 0.1(8) . . . . ? C25 C22 C23 C24 179.9(5) . . . . ? C20 N5 C24 C23 1.3(8) . . . . ? Ag2 N5 C24 C23 -179.4(4) . . . . ? C22 C23 C24 N5 -0.8(9) . . . . ? C21 C22 C25 C26 -22.8(8) . . . . ? C23 C22 C25 C26 157.4(5) . . . . ? C21 C22 C25 C29 156.0(5) . . . . ? C23 C22 C25 C29 -23.7(8) . . . . ? C29 C25 C26 C27 -0.3(8) . . . . ? C22 C25 C26 C27 178.6(5) . . . . ? C28 N6 C27 C26 0.1(8) . . . . ? Ag2 N6 C27 C26 179.1(4) 2_655 . . . ? C25 C26 C27 N6 0.6(9) . . . . ? C27 N6 C28 C29 -1.2(8) . . . . ? Ag2 N6 C28 C29 179.9(4) 2_655 . . . ? N6 C28 C29 C25 1.5(9) . . . . ? C26 C25 C29 C28 -0.7(8) . . . . ? C22 C25 C29 C28 -179.6(5) . . . . ? 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 O9W H9WB O4 0.85 1.77 2.62(2) 177.7 4_565 O8W H8WB O1W 0.85 2.08 2.918(7) 166.8 4_576 O8W H8WA O5 0.85 1.85 2.690(6) 172.9 3_666 O7W H7WB O3W 0.85 2.12 2.912(12) 154.8 2_655 O7W H7WB O9W 0.85 2.02 2.56(3) 120.3 2_655 O7W H7WA O6W 0.86 1.90 2.751(8) 172.7 1_465 O6W H6WB O2 0.84 1.98 2.816(6) 173.3 1_655 O6W H6WA O5W 0.84 2.02 2.842(7) 166.9 1_545 O5W H5WB O6 0.85 2.06 2.753(6) 138.2 2_655 O5W H5WA O4W 0.85 2.07 2.785(6) 140.9 2_655 O4W H4WA O6 0.85 1.89 2.729(6) 168.2 3_666 O4W H4WB O2W 0.85 2.03 2.866(7) 167.1 . O3W H3WB O4 0.85 1.83 2.678(8) 178.2 2_655 O2W H2WB O8W 0.85 1.93 2.718(6) 154.0 . O2W H2WA O2 0.85 1.91 2.743(7) 167.3 2 O1W H1WA O7W 0.85 2.02 2.830(7) 159.1 4_575 O1W H1WB O3 0.85 1.88 2.707(6) 163.9 2_655 _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 0.837 _refine_diff_density_min -1.096 _refine_diff_density_rms 0.089