# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Dr Alexander Kirillov' _publ_contact_author_email kirillov@ist.utl.pt _publ_author_name A.Kirillov data_1 _database_code_depnum_ccdc_archive 'CCDC 827091' #TrackingRef 'compound-1-revised-1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; catena-((\m2-biphenyl-4,4'-dicarboxylate)- (bis(\m3-1,3,5-triaza-7-phosphaadamantane)) -disilver(I)-dihydrate) ; _chemical_name_common ; catena-((mu2-biphenyl-4,4'-dicarboxylate)-(bis(mu3-1,3,5- triaza-7-phosphaadamantane)) -disilver(i)-dihydrate) ; _chemical_melting_point ? _chemical_formula_moiety 'C13 H20 Ag N3 O4 P' _chemical_formula_sum 'C13 H20 Ag N3 O4 P' _chemical_formula_weight 421.16 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 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 6.4294(8) _cell_length_b 20.626(3) _cell_length_c 11.6196(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.708(4) _cell_angle_gamma 90.00 _cell_volume 1540.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 1113 _cell_measurement_theta_min 3.32 _cell_measurement_theta_max 23.47 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.816 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 852 _exptl_absorpt_coefficient_mu 1.433 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.7070 _exptl_absorpt_correction_T_max 0.8031 _exptl_absorpt_process_details SADABS _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 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 6893 _diffrn_reflns_av_R_equivalents 0.0627 _diffrn_reflns_av_sigmaI/netI 0.1000 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 25.35 _reflns_number_total 2797 _reflns_number_gt 1872 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SIR97 (Giacovazzo et al, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment CONSTR _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2797 _refine_ls_number_parameters 199 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0891 _refine_ls_R_factor_gt 0.0461 _refine_ls_wR_factor_ref 0.0867 _refine_ls_wR_factor_gt 0.0752 _refine_ls_goodness_of_fit_ref 0.970 _refine_ls_restrained_S_all 0.970 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 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 C1 C 1.0911(9) 0.0960(3) 0.3287(5) 0.0144(13) Uani 1 1 d . . . C2 C 1.2124(9) 0.0668(3) 0.2332(4) 0.0124(13) Uani 1 1 d . . . C3 C 1.1283(9) 0.0639(3) 0.1224(4) 0.0147(13) Uani 1 1 d . . . H3 H 0.9923 0.0804 0.1083 0.018 Uiso 1 1 calc R . . C4 C 1.2384(9) 0.0377(3) 0.0327(4) 0.0147(13) Uani 1 1 d . . . H4 H 1.1757 0.0357 -0.0417 0.018 Uiso 1 1 calc R . . C5 C 1.4390(9) 0.0141(3) 0.0485(4) 0.0140(13) Uani 1 1 d . . . C6 C 1.5227(9) 0.0173(3) 0.1612(4) 0.0232(15) Uani 1 1 d . . . H6 H 1.6598 0.0020 0.1758 0.028 Uiso 1 1 calc R . . C7 C 1.4087(9) 0.0423(3) 0.2499(4) 0.0203(14) Uani 1 1 d . . . H7 H 1.4677 0.0427 0.3252 0.024 Uiso 1 1 calc R . . C11 C 1.1135(8) 0.2481(3) 0.7339(4) 0.0143(13) Uani 1 1 d . . . H11A H 1.2508 0.2321 0.7087 0.017 Uiso 1 1 calc R . . H11B H 1.1012 0.2941 0.7102 0.017 Uiso 1 1 calc R . . C12 C 0.9362(9) 0.1237(3) 0.7425(4) 0.0172(14) Uani 1 1 d . . . H12A H 0.8187 0.0944 0.7231 0.021 Uiso 1 1 calc R . . H12B H 1.0665 0.1019 0.7194 0.021 Uiso 1 1 calc R . . C13 C 0.6849(8) 0.2327(3) 0.7412(4) 0.0132(13) Uani 1 1 d . . . H13A H 0.6578 0.2778 0.7157 0.016 Uiso 1 1 calc R . . H13B H 0.5599 0.2066 0.7221 0.016 Uiso 1 1 calc R . . C14 C 0.6170(8) 0.3237(3) 0.4007(4) 0.0151(13) Uani 1 1 d . . . H14A H 0.6308 0.3240 0.4856 0.018 Uiso 1 1 calc R . . H14B H 0.7454 0.3430 0.3693 0.018 Uiso 1 1 calc R . . C15 C 0.4017(9) 0.2296(3) 0.4020(4) 0.0163(14) Uani 1 1 d . . . H15A H 0.3854 0.1850 0.3717 0.020 Uiso 1 1 calc R . . H15B H 0.4071 0.2267 0.4870 0.020 Uiso 1 1 calc R . . C16 C 0.2491(9) 0.3352(3) 0.4082(4) 0.0196(14) Uani 1 1 d . . . H16A H 0.1302 0.3620 0.3815 0.024 Uiso 1 1 calc R . . H16B H 0.2501 0.3356 0.4934 0.024 Uiso 1 1 calc R . . N11 N 0.6029(7) 0.2560(2) 0.3616(3) 0.0119(11) Uani 1 1 d . . . N12 N 0.4416(7) 0.3647(2) 0.3679(3) 0.0139(11) Uani 1 1 d . . . N13 N 0.2167(7) 0.2675(2) 0.3681(3) 0.0143(11) Uani 1 1 d . . . O1 O 0.9532(6) 0.13731(19) 0.3024(3) 0.0196(10) Uani 1 1 d . . . O2 O 1.1335(6) 0.07935(19) 0.4309(3) 0.0201(10) Uani 1 1 d . . . O10 O 0.7267(6) 0.04613(19) 0.5158(3) 0.0274(10) Uani 1 1 d . . . O20 O 1.4073(6) 0.11700(19) 0.6128(3) 0.0234(10) Uani 1 1 d . . . P1 P 0.9065(2) 0.20054(8) 0.66115(11) 0.0140(3) Uani 1 1 d . . . Ag1 Ag 0.89390(7) 0.20298(2) 0.45795(3) 0.01847(15) Uani 1 1 d . . . H10A H 0.8031 0.0656 0.4818 0.028 Uiso 1 1 d . . . H10B H 0.7714 0.0080 0.5177 0.028 Uiso 1 1 d . . . H20A H 1.2977 0.1228 0.5584 0.028 Uiso 1 1 d . . . H20B H 1.5276 0.0984 0.5813 0.028 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 C1 0.012(3) 0.007(3) 0.024(3) 0.000(3) 0.001(2) -0.005(3) C2 0.020(3) 0.006(3) 0.012(3) 0.001(2) 0.004(2) 0.003(3) C3 0.017(3) 0.009(3) 0.018(3) -0.002(3) -0.004(2) 0.004(3) C4 0.020(3) 0.016(3) 0.008(3) -0.002(2) -0.004(2) 0.002(3) C5 0.016(3) 0.011(3) 0.015(3) 0.000(2) 0.002(2) -0.001(3) C6 0.015(3) 0.036(4) 0.019(3) -0.007(3) -0.001(3) 0.007(3) C7 0.026(4) 0.025(4) 0.010(3) 0.000(3) -0.004(2) 0.007(3) C11 0.013(3) 0.019(4) 0.011(3) 0.003(3) 0.001(2) -0.002(3) C12 0.018(3) 0.011(3) 0.022(3) -0.006(3) -0.001(2) 0.002(3) C13 0.006(3) 0.019(3) 0.015(3) -0.004(3) 0.001(2) 0.000(3) C14 0.015(3) 0.021(4) 0.009(3) -0.001(3) 0.000(2) 0.000(3) C15 0.023(3) 0.016(3) 0.011(3) 0.003(3) 0.001(2) -0.002(3) C16 0.019(3) 0.027(4) 0.013(3) 0.001(3) 0.003(2) 0.001(3) N11 0.015(3) 0.013(3) 0.008(2) -0.001(2) -0.0003(18) 0.002(2) N12 0.014(3) 0.015(3) 0.012(2) -0.002(2) -0.0019(19) 0.000(2) N13 0.016(3) 0.017(3) 0.010(2) 0.000(2) 0.0036(19) 0.004(2) O1 0.020(2) 0.021(3) 0.018(2) -0.0051(18) 0.0020(17) 0.003(2) O2 0.024(2) 0.024(3) 0.013(2) 0.0015(18) 0.0037(17) 0.005(2) O10 0.028(3) 0.016(3) 0.039(2) 0.005(2) 0.010(2) 0.001(2) O20 0.021(2) 0.025(3) 0.024(2) -0.0038(19) -0.0055(18) 0.003(2) P1 0.0132(7) 0.0168(9) 0.0121(7) -0.0025(7) -0.0009(5) 0.0015(8) Ag1 0.0232(2) 0.0223(3) 0.0099(2) -0.0035(2) -0.00148(15) 0.0087(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O2 1.263(6) . ? C1 O1 1.264(6) . ? C1 C2 1.491(7) . ? C2 C7 1.371(8) . ? C2 C3 1.392(7) . ? C3 C4 1.378(7) . ? C4 C5 1.389(7) . ? C5 C6 1.410(7) . ? C5 C5 1.499(10) 3_855 ? C6 C7 1.373(7) . ? C11 N11 1.489(6) 4_666 ? C11 P1 1.849(5) . ? C12 N12 1.478(6) 4_666 ? C12 P1 1.855(5) . ? C13 N13 1.486(6) 4_666 ? C13 P1 1.836(5) . ? C14 N12 1.456(7) . ? C14 N11 1.471(7) . ? C15 N13 1.473(7) . ? C15 N11 1.485(7) . ? C16 N12 1.461(7) . ? C16 N13 1.485(7) . ? N11 C11 1.489(6) 4_565 ? N11 Ag1 2.429(4) . ? N12 C12 1.478(6) 4_565 ? N13 C13 1.486(6) 4_565 ? O1 Ag1 2.294(3) . ? P1 Ag1 2.3621(13) . ? 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 C1 O1 123.6(5) . . ? O2 C1 C2 118.7(5) . . ? O1 C1 C2 117.7(5) . . ? C7 C2 C3 117.5(5) . . ? C7 C2 C1 122.2(5) . . ? C3 C2 C1 120.3(5) . . ? C4 C3 C2 121.3(5) . . ? C3 C4 C5 121.5(5) . . ? C4 C5 C6 116.7(5) . . ? C4 C5 C5 122.0(6) . 3_855 ? C6 C5 C5 121.3(6) . 3_855 ? C7 C6 C5 120.9(5) . . ? C2 C7 C6 122.1(5) . . ? N11 C11 P1 112.5(3) 4_666 . ? N12 C12 P1 111.4(4) 4_666 . ? N13 C13 P1 113.8(4) 4_666 . ? N12 C14 N11 115.2(4) . . ? N13 C15 N11 115.2(4) . . ? N12 C16 N13 114.0(5) . . ? C14 N11 C15 107.5(4) . . ? C14 N11 C11 111.0(4) . 4_565 ? C15 N11 C11 110.2(4) . 4_565 ? C14 N11 Ag1 103.9(3) . . ? C15 N11 Ag1 111.0(3) . . ? C11 N11 Ag1 112.9(3) 4_565 . ? C14 N12 C16 109.4(4) . . ? C14 N12 C12 111.2(4) . 4_565 ? C16 N12 C12 112.0(4) . 4_565 ? C15 N13 C16 107.8(4) . . ? C15 N13 C13 111.3(4) . 4_565 ? C16 N13 C13 109.4(4) . 4_565 ? C1 O1 Ag1 109.3(3) . . ? C13 P1 C11 97.8(2) . . ? C13 P1 C12 97.3(2) . . ? C11 P1 C12 98.8(2) . . ? C13 P1 Ag1 118.78(17) . . ? C11 P1 Ag1 117.46(17) . . ? C12 P1 Ag1 121.98(17) . . ? O1 Ag1 P1 140.43(10) . . ? O1 Ag1 N11 92.14(14) . . ? P1 Ag1 N11 119.15(10) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.634 _refine_diff_density_min -0.592 _refine_diff_density_rms 0.145 # Attachment 'compound-2-revised.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 827092' #TrackingRef 'compound-2-revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; catena-((\m4-phenyl-1,2,4,5-tetracarboxylate) -bis(\m2-1,3,5-triaza-7-phosphaadamantane) -bis(\m3-1,3,5-triaza-7-phosphaadamantane) -tetrasilver(I)-octahydrate) ; _chemical_name_common ; catena-((mu4-phenyl-1,2,4,5-tetracarboxylate) -bis(mu2-1,3,5- triaza-7-phosphaadamantane) -bis(mu3-1,3,5-triaza-7-phosphaadamantane) - tetrasilver(i)-octahydrate) ; _chemical_melting_point ? _chemical_formula_moiety 'C34 H50 Ag4 N12 O8 P4' _chemical_formula_sum 'C34 H50 Ag4 N12 O8 P4' _chemical_formula_weight 1310.22 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 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.7271(2) _cell_length_b 11.7707(2) _cell_length_c 18.2633(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.7040(10) _cell_angle_gamma 90.00 _cell_volume 2491.96(8) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6927 _cell_measurement_theta_min 2.60 _cell_measurement_theta_max 25.37 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.746 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1300 _exptl_absorpt_coefficient_mu 1.733 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5984 _exptl_absorpt_correction_T_max 0.7341 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71069 _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 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 19953 _diffrn_reflns_av_R_equivalents 0.0351 _diffrn_reflns_av_sigmaI/netI 0.0492 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 25.38 _reflns_number_total 8918 _reflns_number_gt 7625 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SIR97 (Giacovazzo et al, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0652P)^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 SHELXL _refine_ls_extinction_coef 0.00066(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.74(3) _refine_ls_number_reflns 8918 _refine_ls_number_parameters 561 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0457 _refine_ls_R_factor_gt 0.0376 _refine_ls_wR_factor_ref 0.1085 _refine_ls_wR_factor_gt 0.1035 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 0.999 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.329 0.293 0.844 88 52 ' ' 2 0.327 0.987 0.345 93 55 ' ' 3 0.671 0.793 0.156 88 52 ' ' 4 0.673 0.487 0.655 93 55 ' ' _platon_squeeze_details ; ; 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 C1 C 0.9001(5) 0.4178(6) 0.1913(3) 0.0229(15) Uani 1 1 d . . . C2 C 0.9669(6) 0.3202(6) 0.1863(4) 0.0231(15) Uani 1 1 d . . . C3 C 1.0565(6) 0.2951(7) 0.2430(4) 0.0242(16) Uani 1 1 d . . . H3 H 1.1002 0.2278 0.2397 0.029 Uiso 1 1 calc R . . C4 C 1.0847(5) 0.3667(6) 0.3054(3) 0.0198(13) Uani 1 1 d . . . C5 C 1.0159(5) 0.4640(6) 0.3115(3) 0.0162(14) Uani 1 1 d . . . C6 C 0.9262(6) 0.4854(6) 0.2539(4) 0.0228(15) Uani 1 1 d . . . H6 H 0.8798 0.5506 0.2578 0.027 Uiso 1 1 calc R . . C7 C 0.8064(6) 0.4506(6) 0.1293(4) 0.0315(18) Uani 1 1 d . . . C8 C 0.9449(6) 0.2345(7) 0.1221(4) 0.0299(17) Uani 1 1 d . . . C9 C 1.0323(5) 0.5468(6) 0.3749(4) 0.0187(14) Uani 1 1 d . . . C10 C 1.1843(6) 0.3394(6) 0.3636(4) 0.0276(16) Uani 1 1 d . . . C11 C 0.7641(6) 0.1810(7) -0.0648(4) 0.0272(17) Uani 1 1 d . . . H11A H 0.6862 0.1470 -0.0680 0.033 Uiso 1 1 calc R . . H11B H 0.7981 0.1845 -0.0118 0.033 Uiso 1 1 calc R . . C12 C 0.7857(6) 0.1217(6) -0.2112(4) 0.0286(17) Uani 1 1 d . . . H12A H 0.8314 0.0876 -0.2469 0.034 Uiso 1 1 calc R . . H12B H 0.7076 0.0877 -0.2201 0.034 Uiso 1 1 calc R . . C13 C 0.9812(6) 0.1848(6) -0.1106(4) 0.0301(18) Uani 1 1 d . . . H13A H 1.0222 0.1878 -0.0591 0.036 Uiso 1 1 calc R . . H13B H 1.0354 0.1544 -0.1424 0.036 Uiso 1 1 calc R . . C14 C 0.8706(5) 0.3523(7) -0.0891(4) 0.0275(16) Uani 1 1 d . . . H14A H 0.8611 0.4335 -0.1029 0.033 Uiso 1 1 calc R . . H14B H 0.9079 0.3487 -0.0368 0.033 Uiso 1 1 calc R . . C15 C 0.7020(6) 0.2956(8) -0.1761(4) 0.0290(17) Uani 1 1 d . . . H15A H 0.6287 0.2526 -0.1816 0.035 Uiso 1 1 calc R . . H15B H 0.6837 0.3743 -0.1931 0.035 Uiso 1 1 calc R . . C16 C 0.8905(6) 0.2986(7) -0.2129(4) 0.0314(17) Uani 1 1 d . . . H16A H 0.8823 0.3777 -0.2313 0.038 Uiso 1 1 calc R . . H16B H 0.9410 0.2578 -0.2430 0.038 Uiso 1 1 calc R . . C21 C 0.3978(5) -0.0744(6) 0.5450(4) 0.0269(16) Uani 1 1 d . . . H21A H 0.3666 -0.0753 0.4915 0.032 Uiso 1 1 calc R . . H21B H 0.4078 -0.1544 0.5616 0.032 Uiso 1 1 calc R . . C22 C 0.2803(6) 0.0924(7) 0.5526(5) 0.0313(18) Uani 1 1 d . . . H22A H 0.2202 0.1255 0.5789 0.038 Uiso 1 1 calc R . . H22B H 0.2467 0.0833 0.4999 0.038 Uiso 1 1 calc R . . C23 C 0.3637(5) -0.0102(7) 0.6649(4) 0.0256(16) Uani 1 1 d . . . H23A H 0.3075 0.0301 0.6909 0.031 Uiso 1 1 calc R . . H23B H 0.3742 -0.0874 0.6865 0.031 Uiso 1 1 calc R . . C24 C 0.5558(5) -0.0072(7) 0.6358(4) 0.0286(17) Uani 1 1 d . . . H24A H 0.6284 0.0371 0.6431 0.034 Uiso 1 1 calc R . . H24B H 0.5737 -0.0841 0.6563 0.034 Uiso 1 1 calc R . . C25 C 0.5065(7) 0.0948(6) 0.5215(4) 0.0346(19) Uani 1 1 d . . . H25A H 0.4815 0.0865 0.4675 0.041 Uiso 1 1 calc R . . H25B H 0.5839 0.1303 0.5288 0.041 Uiso 1 1 calc R . . C26 C 0.4616(7) 0.1709(6) 0.6595(4) 0.0324(17) Uani 1 1 d . . . H26A H 0.5384 0.2071 0.6708 0.039 Uiso 1 1 calc R . . H26B H 0.4096 0.2083 0.6901 0.039 Uiso 1 1 calc R . . C31 C 0.7598(6) 0.0987(6) 0.4383(4) 0.0246(16) Uani 1 1 d . . . H31A H 0.7944 0.0991 0.4913 0.030 Uiso 1 1 calc R . . H31B H 0.6828 0.1346 0.4342 0.030 Uiso 1 1 calc R . . C32 C 0.9753(6) 0.0881(7) 0.3932(4) 0.0290(18) Uani 1 1 d . . . H32A H 1.0305 0.1161 0.3613 0.035 Uiso 1 1 calc R . . H32B H 1.0149 0.0874 0.4451 0.035 Uiso 1 1 calc R . . C33 C 0.7798(7) 0.1431(7) 0.2931(4) 0.0348(19) Uani 1 1 d . . . H33A H 0.7030 0.1799 0.2841 0.042 Uiso 1 1 calc R . . H33B H 0.8254 0.1730 0.2561 0.042 Uiso 1 1 calc R . . C34 C 0.8797(7) -0.0356(7) 0.2942(4) 0.039(2) Uani 1 1 d . . . H34A H 0.8692 -0.1158 0.2785 0.046 Uiso 1 1 calc R . . H34B H 0.9303 0.0009 0.2623 0.046 Uiso 1 1 calc R . . C35 C 0.6976(6) -0.0287(7) 0.3345(4) 0.0315(18) Uani 1 1 d . . . H35A H 0.6206 0.0076 0.3276 0.038 Uiso 1 1 calc R . . H35B H 0.6861 -0.1101 0.3218 0.038 Uiso 1 1 calc R . . C36 C 0.8624(6) -0.0764(7) 0.4202(4) 0.0315(18) Uani 1 1 d . . . H36A H 0.9014 -0.0661 0.4718 0.038 Uiso 1 1 calc R . . H36B H 0.8515 -0.1590 0.4115 0.038 Uiso 1 1 calc R . . C41 C 1.2782(6) 0.1613(7) 0.0512(4) 0.0285(17) Uani 1 1 d . . . H41A H 1.2487 0.1686 -0.0023 0.034 Uiso 1 1 calc R . . H41B H 1.2188 0.1216 0.0748 0.034 Uiso 1 1 calc R . . C42 C 1.3671(5) 0.3460(8) 0.0402(4) 0.0315(18) Uani 1 1 d . . . H42A H 1.3741 0.4237 0.0612 0.038 Uiso 1 1 calc R . . H42B H 1.3276 0.3516 -0.0116 0.038 Uiso 1 1 calc R . . C43 C 1.3499(7) 0.2691(7) 0.1604(4) 0.036(2) Uani 1 1 d . . . H43A H 1.2946 0.2344 0.1897 0.044 Uiso 1 1 calc R . . H43B H 1.3664 0.3472 0.1792 0.044 Uiso 1 1 calc R . . C44 C 1.4358(7) 0.0894(6) 0.1400(4) 0.0325(18) Uani 1 1 d . . . H44A H 1.3810 0.0501 0.1676 0.039 Uiso 1 1 calc R . . H44B H 1.5081 0.0448 0.1464 0.039 Uiso 1 1 calc R . . C45 C 1.4702(6) 0.1401(6) 0.0164(4) 0.0284(17) Uani 1 1 d . . . H45A H 1.4354 0.1383 -0.0365 0.034 Uiso 1 1 calc R . . H45B H 1.5400 0.0917 0.0221 0.034 Uiso 1 1 calc R . . C46 C 1.5556(6) 0.2602(7) 0.1410(4) 0.0330(19) Uani 1 1 d . . . H46A H 1.6261 0.2128 0.1493 0.040 Uiso 1 1 calc R . . H46B H 1.5732 0.3336 0.1667 0.040 Uiso 1 1 calc R . . N1 N 0.7532(5) 0.2984(5) -0.0954(3) 0.0210(12) Uani 1 1 d . . . N12 N 0.7769(5) 0.2444(5) -0.2235(3) 0.0294(14) Uani 1 1 d . . . N13 N 0.9461(5) 0.2997(5) -0.1351(3) 0.0296(14) Uani 1 1 d . . . N21 N 0.5152(5) -0.0177(5) 0.5552(3) 0.0225(13) Uani 1 1 d . . . N22 N 0.3136(5) -0.0210(5) 0.5846(3) 0.0298(14) Uani 1 1 d . . . N23 N 0.4717(6) 0.0485(5) 0.6789(3) 0.0315(15) Uani 1 1 d . . . N31 N 0.7463(5) -0.0205(6) 0.4122(3) 0.0266(14) Uani 1 1 d . . . N32 N 0.9371(5) -0.0327(5) 0.3698(3) 0.0266(14) Uani 1 1 d . . . N33 N 0.7648(5) 0.0222(6) 0.2819(3) 0.0330(16) Uani 1 1 d . . . N41 N 1.3871(4) 0.0906(5) 0.0609(3) 0.0192(12) Uani 1 1 d . . . N42 N 1.2965(5) 0.2754(5) 0.0836(3) 0.0283(14) Uani 1 1 d . . . N43 N 1.4602(5) 0.2014(6) 0.1722(3) 0.0290(14) Uani 1 1 d . . . O71 O 0.8147(4) 0.4182(5) 0.0664(3) 0.0472(15) Uani 1 1 d . . . O72 O 0.7260(5) 0.5160(6) 0.1444(4) 0.0535(17) Uani 1 1 d . . . O81 O 1.0138(4) 0.2380(4) 0.0758(3) 0.0309(12) Uani 1 1 d . . . O82 O 0.8711(5) 0.1613(5) 0.1253(3) 0.0464(16) Uani 1 1 d . . . O91 O 0.9759(4) 0.5309(4) 0.4270(3) 0.0258(12) Uani 1 1 d . . . O92 O 1.0945(5) 0.6308(5) 0.3689(3) 0.0447(15) Uani 1 1 d . . . O101 O 1.2453(5) 0.2522(6) 0.3549(4) 0.0584(18) Uani 1 1 d . . . O102 O 1.2062(4) 0.4054(5) 0.4165(3) 0.0398(13) Uani 1 1 d . . . P1 P 0.85544(16) 0.08796(17) -0.11485(11) 0.0267(4) Uani 1 1 d . . . P2 P 0.40403(16) 0.19131(16) 0.55963(11) 0.0258(4) Uani 1 1 d . . . P3 P 0.85099(15) 0.18266(16) 0.38520(10) 0.0234(4) Uani 1 1 d . . . P4 P 1.51345(16) 0.28535(17) 0.04092(11) 0.0258(4) Uani 1 1 d . . . Ag1 Ag 0.64430(4) 0.39848(4) -0.01521(3) 0.02644(15) Uani 1 1 d . . . Ag2 Ag 0.64009(4) -0.13228(4) 0.49577(3) 0.02697(15) Uani 1 1 d . . . Ag3 Ag 0.86982(5) 0.37208(4) 0.42407(3) 0.03340(16) Uani 1 1 d . . . Ag4 Ag 1.12117(5) 0.39693(4) 0.07799(3) 0.03508(17) Uani 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 C1 0.021(3) 0.030(4) 0.018(3) 0.001(3) 0.006(3) 0.000(3) C2 0.023(3) 0.021(4) 0.024(4) -0.008(3) 0.002(3) -0.008(3) C3 0.028(3) 0.024(4) 0.021(4) 0.002(3) 0.009(3) 0.002(3) C4 0.021(3) 0.019(3) 0.019(3) -0.001(3) 0.001(2) -0.008(3) C5 0.014(3) 0.019(3) 0.017(3) 0.003(3) 0.008(3) -0.002(2) C6 0.025(4) 0.017(3) 0.026(4) -0.001(3) 0.003(3) -0.004(3) C7 0.029(4) 0.027(4) 0.036(4) 0.001(3) -0.002(3) 0.005(3) C8 0.036(4) 0.036(4) 0.019(4) -0.008(3) 0.004(3) 0.006(3) C9 0.017(3) 0.018(3) 0.020(3) 0.007(3) -0.001(3) -0.005(3) C10 0.023(3) 0.025(4) 0.034(4) -0.004(3) 0.001(3) 0.005(3) C11 0.029(4) 0.034(4) 0.020(4) 0.003(3) 0.009(3) -0.001(3) C12 0.034(4) 0.024(4) 0.029(4) -0.007(3) 0.009(3) 0.002(3) C13 0.026(4) 0.024(4) 0.039(4) 0.009(3) 0.002(3) -0.003(3) C14 0.027(3) 0.022(4) 0.033(4) -0.007(3) 0.004(3) -0.005(3) C15 0.022(3) 0.043(5) 0.020(4) -0.001(3) 0.000(3) -0.001(3) C16 0.033(4) 0.032(4) 0.031(4) 0.006(3) 0.009(3) -0.002(3) C21 0.032(4) 0.017(4) 0.029(4) -0.005(3) -0.004(3) -0.001(3) C22 0.015(4) 0.031(4) 0.049(5) 0.002(4) 0.010(3) 0.006(3) C23 0.016(3) 0.031(4) 0.031(4) 0.003(3) 0.007(3) -0.006(3) C24 0.013(3) 0.033(4) 0.037(4) -0.002(3) -0.008(3) -0.004(3) C25 0.037(4) 0.033(4) 0.037(5) -0.006(3) 0.014(4) 0.004(3) C26 0.042(4) 0.025(4) 0.032(4) -0.007(3) 0.010(3) 0.000(3) C31 0.025(4) 0.026(4) 0.024(4) 0.002(3) 0.007(3) -0.005(3) C32 0.027(4) 0.029(5) 0.032(4) 0.012(3) 0.009(3) -0.005(3) C33 0.031(4) 0.042(5) 0.031(4) 0.007(4) 0.003(3) -0.001(4) C34 0.054(5) 0.029(4) 0.036(4) -0.005(4) 0.016(4) -0.004(4) C35 0.043(5) 0.023(4) 0.028(4) -0.002(3) 0.001(3) -0.013(3) C36 0.038(4) 0.020(4) 0.038(4) 0.008(3) 0.011(3) 0.001(3) C41 0.017(3) 0.032(4) 0.035(4) -0.005(3) -0.001(3) 0.007(3) C42 0.026(4) 0.036(5) 0.033(4) 0.006(3) 0.006(3) 0.004(3) C43 0.054(5) 0.035(5) 0.025(4) 0.000(3) 0.022(4) -0.002(4) C44 0.035(4) 0.026(4) 0.037(4) 0.015(3) 0.006(3) 0.002(3) C45 0.037(4) 0.029(4) 0.021(4) -0.001(3) 0.009(3) 0.013(3) C46 0.037(4) 0.033(4) 0.028(4) -0.008(3) 0.001(3) -0.014(4) N1 0.027(3) 0.019(3) 0.018(3) -0.003(2) 0.007(2) -0.002(2) N12 0.043(4) 0.026(3) 0.020(3) 0.006(3) 0.005(3) 0.004(3) N13 0.028(3) 0.027(4) 0.037(4) -0.004(3) 0.013(3) 0.004(3) N21 0.020(3) 0.023(3) 0.026(3) 0.001(3) 0.007(2) -0.002(2) N22 0.032(3) 0.023(3) 0.037(4) 0.006(3) 0.012(3) 0.001(3) N23 0.056(4) 0.020(3) 0.017(3) 0.000(2) 0.001(3) 0.006(3) N31 0.028(3) 0.023(3) 0.030(3) -0.002(3) 0.005(3) -0.007(3) N32 0.032(3) 0.018(3) 0.030(3) 0.002(3) 0.005(3) 0.001(3) N33 0.035(4) 0.040(4) 0.025(3) 0.002(3) 0.008(3) 0.000(3) N41 0.015(3) 0.019(3) 0.022(3) -0.005(2) 0.001(2) -0.002(2) N42 0.020(3) 0.024(3) 0.040(4) 0.011(3) 0.001(3) 0.006(2) N43 0.023(3) 0.038(4) 0.024(3) 0.001(3) -0.002(2) 0.014(3) O71 0.043(3) 0.074(4) 0.023(3) -0.011(3) 0.000(2) 0.019(3) O72 0.036(3) 0.065(4) 0.053(4) -0.027(3) -0.011(3) 0.020(3) O81 0.036(3) 0.026(3) 0.032(3) -0.012(2) 0.009(2) -0.009(2) O82 0.052(3) 0.044(3) 0.049(4) -0.021(3) 0.027(3) -0.032(3) O91 0.028(3) 0.032(3) 0.018(2) -0.006(2) 0.008(2) -0.003(2) O92 0.061(4) 0.035(3) 0.040(3) -0.012(2) 0.011(3) -0.023(3) O101 0.050(4) 0.046(4) 0.069(4) -0.021(3) -0.023(3) 0.020(3) O102 0.029(2) 0.054(3) 0.030(3) -0.019(3) -0.013(2) 0.019(2) P1 0.0291(10) 0.0219(11) 0.0307(10) 0.0009(8) 0.0096(8) 0.0032(8) P2 0.0296(9) 0.0181(9) 0.0316(10) 0.0027(8) 0.0105(8) 0.0009(8) P3 0.0266(10) 0.0192(10) 0.0252(10) 0.0005(8) 0.0063(8) -0.0018(8) P4 0.0254(9) 0.0252(10) 0.0272(10) 0.0022(8) 0.0058(8) -0.0025(8) Ag1 0.0242(3) 0.0264(3) 0.0298(3) 0.0010(2) 0.0076(2) 0.0001(2) Ag2 0.0268(3) 0.0227(3) 0.0311(3) -0.0046(2) 0.0033(2) -0.0018(2) Ag3 0.0367(3) 0.0225(3) 0.0421(3) -0.0042(3) 0.0095(2) -0.0016(3) Ag4 0.0360(3) 0.0248(4) 0.0463(3) -0.0079(3) 0.0125(2) -0.0046(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.389(10) . ? C1 C2 1.401(9) . ? C1 C7 1.504(10) . ? C2 C3 1.391(10) . ? C2 C8 1.538(9) . ? C3 C4 1.416(9) . ? C3 H3 0.9500 . ? C4 C5 1.415(9) . ? C4 C10 1.490(9) . ? C5 C6 1.393(10) . ? C5 C9 1.504(9) . ? C6 H6 0.9500 . ? C7 O71 1.229(9) . ? C7 O72 1.279(9) . ? C8 O82 1.228(9) . ? C8 O81 1.256(8) . ? C9 O92 1.243(8) . ? C9 O91 1.253(7) . ? C10 O102 1.236(8) . ? C10 O101 1.275(9) . ? C11 N1 1.489(9) . ? C11 P1 1.865(7) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 N12 1.464(10) . ? C12 P1 1.867(8) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 N13 1.463(9) . ? C13 P1 1.856(7) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 N13 1.448(8) . ? C14 N1 1.504(8) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 N12 1.454(9) . ? C15 N1 1.505(8) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 N12 1.463(9) . ? C16 N13 1.472(9) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C21 N22 1.452(8) . ? C21 N21 1.516(8) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 N22 1.485(10) . ? C22 P2 1.850(8) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 N23 1.431(9) . ? C23 N22 1.501(9) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 N21 1.482(9) . ? C24 N23 1.503(9) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 N21 1.457(9) . ? C25 P2 1.864(7) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 N23 1.484(9) . ? C26 P2 1.863(7) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C31 N31 1.483(10) . ? C31 P3 1.838(7) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 N32 1.532(10) . ? C32 P3 1.822(8) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 N33 1.444(10) . ? C33 P3 1.821(8) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 N32 1.442(10) . ? C34 N33 1.496(10) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 N31 1.450(9) . ? C35 N33 1.461(9) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 N32 1.457(8) . ? C36 N31 1.499(9) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C41 N42 1.469(10) . ? C41 N41 1.513(8) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 N42 1.485(9) . ? C42 P4 1.857(7) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 N42 1.448(9) . ? C43 N43 1.506(9) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 N43 1.455(10) . ? C44 N41 1.469(9) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 N41 1.480(8) . ? C45 P4 1.820(7) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 N43 1.501(9) . ? C46 P4 1.843(7) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? N1 Ag1 2.394(5) . ? N21 Ag2 2.371(5) . ? N22 Ag3 2.476(6) 2_646 ? N31 Ag2 2.488(6) . ? N41 Ag1 2.420(6) 2_745 ? N42 Ag4 2.494(5) . ? O71 Ag1 2.317(5) . ? O81 Ag4 2.252(5) . ? O91 Ag3 2.242(5) . ? O102 Ag2 2.266(4) 2_756 ? P1 Ag4 2.351(2) 2_745 ? P2 Ag2 2.333(2) 2_656 ? P3 Ag3 2.340(2) . ? P4 Ag1 2.3781(19) 1_655 ? Ag1 P4 2.3780(19) 1_455 ? Ag1 N41 2.420(6) 2_755 ? Ag2 O102 2.267(4) 2_746 ? Ag2 P2 2.333(2) 2_646 ? Ag3 N22 2.476(6) 2_656 ? Ag4 P1 2.351(2) 2_755 ? 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 C6 C1 C2 117.9(6) . . ? C6 C1 C7 121.2(6) . . ? C2 C1 C7 120.9(6) . . ? C3 C2 C1 119.5(6) . . ? C3 C2 C8 116.6(6) . . ? C1 C2 C8 123.8(6) . . ? C2 C3 C4 122.1(7) . . ? C2 C3 H3 119.0 . . ? C4 C3 H3 119.0 . . ? C3 C4 C5 118.6(6) . . ? C3 C4 C10 120.5(6) . . ? C5 C4 C10 120.9(6) . . ? C6 C5 C4 117.5(6) . . ? C6 C5 C9 117.2(6) . . ? C4 C5 C9 125.3(6) . . ? C5 C6 C1 124.4(7) . . ? C5 C6 H6 117.8 . . ? C1 C6 H6 117.8 . . ? O71 C7 O72 123.6(7) . . ? O71 C7 C1 118.2(6) . . ? O72 C7 C1 118.1(7) . . ? O82 C8 O81 125.8(7) . . ? O82 C8 C2 117.5(6) . . ? O81 C8 C2 116.1(7) . . ? O92 C9 O91 124.8(6) . . ? O92 C9 C5 117.1(6) . . ? O91 C9 C5 117.8(5) . . ? O102 C10 O101 123.3(7) . . ? O102 C10 C4 118.0(6) . . ? O101 C10 C4 118.6(6) . . ? N1 C11 P1 112.6(4) . . ? N1 C11 H11A 109.1 . . ? P1 C11 H11A 109.1 . . ? N1 C11 H11B 109.1 . . ? P1 C11 H11B 109.1 . . ? H11A C11 H11B 107.8 . . ? N12 C12 P1 111.4(5) . . ? N12 C12 H12A 109.3 . . ? P1 C12 H12A 109.3 . . ? N12 C12 H12B 109.3 . . ? P1 C12 H12B 109.3 . . ? H12A C12 H12B 108.0 . . ? N13 C13 P1 111.7(5) . . ? N13 C13 H13A 109.3 . . ? P1 C13 H13A 109.3 . . ? N13 C13 H13B 109.3 . . ? P1 C13 H13B 109.3 . . ? H13A C13 H13B 107.9 . . ? N13 C14 N1 114.1(6) . . ? N13 C14 H14A 108.7 . . ? N1 C14 H14A 108.7 . . ? N13 C14 H14B 108.7 . . ? N1 C14 H14B 108.7 . . ? H14A C14 H14B 107.6 . . ? N12 C15 N1 113.8(6) . . ? N12 C15 H15A 108.8 . . ? N1 C15 H15A 108.8 . . ? N12 C15 H15B 108.8 . . ? N1 C15 H15B 108.8 . . ? H15A C15 H15B 107.7 . . ? N12 C16 N13 113.1(5) . . ? N12 C16 H16A 109.0 . . ? N13 C16 H16A 109.0 . . ? N12 C16 H16B 109.0 . . ? N13 C16 H16B 109.0 . . ? H16A C16 H16B 107.8 . . ? N22 C21 N21 115.0(6) . . ? N22 C21 H21A 108.5 . . ? N21 C21 H21A 108.5 . . ? N22 C21 H21B 108.5 . . ? N21 C21 H21B 108.5 . . ? H21A C21 H21B 107.5 . . ? N22 C22 P2 112.4(5) . . ? N22 C22 H22A 109.1 . . ? P2 C22 H22A 109.1 . . ? N22 C22 H22B 109.1 . . ? P2 C22 H22B 109.1 . . ? H22A C22 H22B 107.9 . . ? N23 C23 N22 114.8(5) . . ? N23 C23 H23A 108.6 . . ? N22 C23 H23A 108.6 . . ? N23 C23 H23B 108.6 . . ? N22 C23 H23B 108.6 . . ? H23A C23 H23B 107.5 . . ? N21 C24 N23 114.8(5) . . ? N21 C24 H24A 108.6 . . ? N23 C24 H24A 108.6 . . ? N21 C24 H24B 108.6 . . ? N23 C24 H24B 108.6 . . ? H24A C24 H24B 107.5 . . ? N21 C25 P2 113.8(5) . . ? N21 C25 H25A 108.8 . . ? P2 C25 H25A 108.8 . . ? N21 C25 H25B 108.8 . . ? P2 C25 H25B 108.8 . . ? H25A C25 H25B 107.7 . . ? N23 C26 P2 111.3(5) . . ? N23 C26 H26A 109.4 . . ? P2 C26 H26A 109.4 . . ? N23 C26 H26B 109.4 . . ? P2 C26 H26B 109.4 . . ? H26A C26 H26B 108.0 . . ? N31 C31 P3 112.4(5) . . ? N31 C31 H31A 109.1 . . ? P3 C31 H31A 109.1 . . ? N31 C31 H31B 109.1 . . ? P3 C31 H31B 109.1 . . ? H31A C31 H31B 107.9 . . ? N32 C32 P3 110.4(5) . . ? N32 C32 H32A 109.6 . . ? P3 C32 H32A 109.6 . . ? N32 C32 H32B 109.6 . . ? P3 C32 H32B 109.6 . . ? H32A C32 H32B 108.1 . . ? N33 C33 P3 114.4(6) . . ? N33 C33 H33A 108.7 . . ? P3 C33 H33A 108.7 . . ? N33 C33 H33B 108.7 . . ? P3 C33 H33B 108.7 . . ? H33A C33 H33B 107.6 . . ? N32 C34 N33 114.3(6) . . ? N32 C34 H34A 108.7 . . ? N33 C34 H34A 108.7 . . ? N32 C34 H34B 108.7 . . ? N33 C34 H34B 108.7 . . ? H34A C34 H34B 107.6 . . ? N31 C35 N33 116.4(6) . . ? N31 C35 H35A 108.2 . . ? N33 C35 H35A 108.2 . . ? N31 C35 H35B 108.2 . . ? N33 C35 H35B 108.2 . . ? H35A C35 H35B 107.3 . . ? N32 C36 N31 114.0(6) . . ? N32 C36 H36A 108.8 . . ? N31 C36 H36A 108.8 . . ? N32 C36 H36B 108.8 . . ? N31 C36 H36B 108.8 . . ? H36A C36 H36B 107.6 . . ? N42 C41 N41 112.7(6) . . ? N42 C41 H41A 109.0 . . ? N41 C41 H41A 109.0 . . ? N42 C41 H41B 109.0 . . ? N41 C41 H41B 109.0 . . ? H41A C41 H41B 107.8 . . ? N42 C42 P4 111.7(5) . . ? N42 C42 H42A 109.3 . . ? P4 C42 H42A 109.3 . . ? N42 C42 H42B 109.3 . . ? P4 C42 H42B 109.3 . . ? H42A C42 H42B 107.9 . . ? N42 C43 N43 113.7(5) . . ? N42 C43 H43A 108.8 . . ? N43 C43 H43A 108.8 . . ? N42 C43 H43B 108.8 . . ? N43 C43 H43B 108.8 . . ? H43A C43 H43B 107.7 . . ? N43 C44 N41 114.4(6) . . ? N43 C44 H44A 108.7 . . ? N41 C44 H44A 108.7 . . ? N43 C44 H44B 108.7 . . ? N41 C44 H44B 108.7 . . ? H44A C44 H44B 107.6 . . ? N41 C45 P4 114.6(4) . . ? N41 C45 H45A 108.6 . . ? P4 C45 H45A 108.6 . . ? N41 C45 H45B 108.6 . . ? P4 C45 H45B 108.6 . . ? H45A C45 H45B 107.6 . . ? N43 C46 P4 110.3(5) . . ? N43 C46 H46A 109.6 . . ? P4 C46 H46A 109.6 . . ? N43 C46 H46B 109.6 . . ? P4 C46 H46B 109.6 . . ? H46A C46 H46B 108.1 . . ? C11 N1 C15 110.2(6) . . ? C11 N1 C14 109.7(5) . . ? C15 N1 C14 108.0(5) . . ? C11 N1 Ag1 104.5(4) . . ? C15 N1 Ag1 116.1(4) . . ? C14 N1 Ag1 108.2(4) . . ? C16 N12 C12 111.6(6) . . ? C16 N12 C15 111.2(6) . . ? C12 N12 C15 110.6(6) . . ? C14 N13 C13 112.8(6) . . ? C14 N13 C16 110.1(5) . . ? C13 N13 C16 110.5(6) . . ? C25 N21 C24 109.6(6) . . ? C25 N21 C21 110.1(5) . . ? C24 N21 C21 107.9(5) . . ? C25 N21 Ag2 109.4(4) . . ? C24 N21 Ag2 112.0(4) . . ? C21 N21 Ag2 107.8(4) . . ? C21 N22 C22 110.6(5) . . ? C21 N22 C23 109.1(5) . . ? C22 N22 C23 110.4(6) . . ? C21 N22 Ag3 113.4(4) . 2_646 ? C22 N22 Ag3 104.9(4) . 2_646 ? C23 N22 Ag3 108.2(4) . 2_646 ? C23 N23 C26 112.9(6) . . ? C23 N23 C24 109.2(6) . . ? C26 N23 C24 109.5(6) . . ? C35 N31 C36 106.5(6) . . ? C35 N31 C31 112.7(6) . . ? C36 N31 C31 109.4(6) . . ? C35 N31 Ag2 113.9(4) . . ? C36 N31 Ag2 103.9(4) . . ? C31 N31 Ag2 110.0(4) . . ? C34 N32 C36 111.0(6) . . ? C34 N32 C32 111.3(6) . . ? C36 N32 C32 109.3(6) . . ? C33 N33 C35 112.1(6) . . ? C33 N33 C34 109.9(6) . . ? C35 N33 C34 106.1(6) . . ? C44 N41 C45 110.7(5) . . ? C44 N41 C41 108.4(5) . . ? C45 N41 C41 109.5(6) . . ? C44 N41 Ag1 110.3(4) . 2_745 ? C45 N41 Ag1 104.9(4) . 2_745 ? C41 N41 Ag1 113.1(4) . 2_745 ? C43 N42 C41 111.0(6) . . ? C43 N42 C42 110.6(6) . . ? C41 N42 C42 110.8(6) . . ? C43 N42 Ag4 107.6(4) . . ? C41 N42 Ag4 116.0(4) . . ? C42 N42 Ag4 100.3(4) . . ? C44 N43 C46 112.1(6) . . ? C44 N43 C43 108.0(6) . . ? C46 N43 C43 112.0(6) . . ? C7 O71 Ag1 116.7(5) . . ? C8 O81 Ag4 115.5(5) . . ? C9 O91 Ag3 117.5(4) . . ? C10 O102 Ag2 118.6(4) . 2_756 ? C11 P1 C13 97.5(4) . . ? C11 P1 C12 97.8(3) . . ? C13 P1 C12 98.1(3) . . ? C11 P1 Ag4 118.2(2) . 2_745 ? C13 P1 Ag4 121.2(2) . 2_745 ? C12 P1 Ag4 119.2(3) . 2_745 ? C26 P2 C25 97.4(3) . . ? C26 P2 C22 98.7(4) . . ? C25 P2 C22 97.7(4) . . ? C26 P2 Ag2 124.3(2) . 2_656 ? C25 P2 Ag2 119.6(2) . 2_656 ? C22 P2 Ag2 114.2(3) . 2_656 ? C33 P3 C32 99.6(4) . . ? C33 P3 C31 97.3(3) . . ? C32 P3 C31 98.7(3) . . ? C33 P3 Ag3 122.2(3) . . ? C32 P3 Ag3 121.3(3) . . ? C31 P3 Ag3 112.8(2) . . ? C45 P4 C46 96.7(3) . . ? C45 P4 C42 97.8(4) . . ? C46 P4 C42 100.3(3) . . ? C45 P4 Ag1 126.4(2) . 1_655 ? C46 P4 Ag1 115.0(2) . 1_655 ? C42 P4 Ag1 116.0(3) . 1_655 ? O71 Ag1 P4 109.20(15) . 1_455 ? O71 Ag1 N1 87.40(18) . . ? P4 Ag1 N1 115.30(15) 1_455 . ? O71 Ag1 N41 101.5(2) . 2_755 ? P4 Ag1 N41 126.70(13) 1_455 2_755 ? N1 Ag1 N41 108.42(19) . 2_755 ? O102 Ag2 P2 125.51(15) 2_746 2_646 ? O102 Ag2 N21 92.62(19) 2_746 . ? P2 Ag2 N21 126.34(15) 2_646 . ? O102 Ag2 N31 84.96(18) 2_746 . ? P2 Ag2 N31 107.65(15) 2_646 . ? N21 Ag2 N31 112.4(2) . . ? O91 Ag3 P3 145.93(12) . . ? O91 Ag3 N22 92.91(19) . 2_656 ? P3 Ag3 N22 115.08(15) . 2_656 ? O81 Ag4 P1 147.14(13) . 2_755 ? O81 Ag4 N42 88.83(19) . . ? P1 Ag4 N42 118.49(15) 2_755 . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.38 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.683 _refine_diff_density_min -0.547 _refine_diff_density_rms 0.128