# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Daniela Pucci' _publ_contact_author_email D.PUCCI@UNICAL.IT _publ_section_title ; Anion dependent mesomorphism in coordination networks based on 2,2'-bipyridine silver(I) complexes ; loop_ _publ_author_name 'Daniela Pucci' A.Bellusci A.Crispini M.Ghedini L.Giorgini F.Gozzo E.I.Szerb # Attachment 'acrispini.CIF' data_(M1) _database_code_depnum_ccdc_archive 'CCDC 713199' _audit_creation_method SHELXL-97 _chemical_formula_moiety '(C10 H8 Ag N2), (CF3SO3),' _chemical_formula_sum 'C11 H8 Ag F3 N2 O3 S' _chemical_formula_weight 413.12 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M ' P 31 2 1 ' _symmetry_space_group_name_Hall ' P 31 2" ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'y, x, -z' 'x-y, -y, -z+2/3' '-x, -x+y, -z+1/3' _cell_length_a 11.3902(16) _cell_length_b 11.3902(16) _cell_length_c 18.473(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 2075.5(6) _cell_formula_units_Z 6 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour white _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.983 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1212 _exptl_absorpt_coefficient_mu 1.652 _exptl_absorpt_correction_type sphere _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33440 _diffrn_reflns_av_R_equivalents 0.0317 _diffrn_reflns_av_sigmaI/netI 0.0157 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 28.30 _reflns_number_total 3431 _reflns_number_gt 3155 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0997P)^2^+2.3335P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), 1470 Friedel pairs' _refine_ls_abs_structure_Flack 0.00(7) _refine_ls_number_reflns 3431 _refine_ls_number_parameters 182 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0530 _refine_ls_R_factor_gt 0.0490 _refine_ls_wR_factor_ref 0.1509 _refine_ls_wR_factor_gt 0.1455 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.054 _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 Ag1 Ag 1.0000 -0.03627(7) 0.6667 0.05442(19) Uani 1 2 d S . . Ag2 Ag 0.99976(5) 0.0000 0.8333 0.04966(18) Uani 1 2 d S . . N2 N 0.9177(5) 0.1138(5) 0.7580(2) 0.0457(10) Uani 1 1 d . A . S S 1.0501(2) -0.2688(2) 0.82227(12) 0.0683(5) Uani 1 1 d . . . O1 O 1.0661(10) -0.1541(11) 0.7875(5) 0.062(2) Uiso 0.50 1 d P A 1 O2 O 1.028(2) -0.293(2) 0.8980(11) 0.132(7) Uiso 0.50 1 d P A 1 O3 O 1.017(3) -0.345(3) 0.7543(13) 0.175(11) Uiso 0.50 1 d P A 1 O1A O 1.058(2) -0.162(2) 0.8768(9) 0.131(6) Uiso 0.50 1 d P A 2 O2A O 0.9484(14) -0.3977(15) 0.8324(7) 0.089(4) Uiso 0.50 1 d P A 2 O3A O 1.027(2) -0.221(3) 0.7572(10) 0.134(7) Uiso 0.50 1 d P A 2 F1 F 1.2073(17) -0.3714(18) 0.8051(8) 0.125(5) Uiso 0.501(15) 1 d P A 1 F2 F 1.3137(16) -0.1525(16) 0.7899(8) 0.109(5) Uiso 0.501(15) 1 d P A 1 F3 F 1.256(2) -0.243(2) 0.8939(11) 0.168(9) Uiso 0.501(15) 1 d P A 1 F1A F 1.320(2) -0.134(2) 0.8319(12) 0.155(8) Uiso 0.499(15) 1 d P A 2 F2A F 1.2220(15) -0.3553(15) 0.8495(7) 0.112(5) Uiso 0.499(15) 1 d P A 2 F3A F 1.230(2) -0.278(2) 0.7480(11) 0.168(8) Uiso 0.499(15) 1 d P A 2 C10 C 0.9813(8) 0.2475(7) 0.7622(3) 0.0594(16) Uani 1 1 d . . . H10A H 1.0713 0.2924 0.7772 0.071 Uiso 1 1 calc R A . C9 C 0.9224(11) 0.3244(9) 0.7456(4) 0.069(2) Uani 1 1 d . A . H9A H 0.9709 0.4181 0.7509 0.083 Uiso 1 1 calc R . . C8 C 0.7944(11) 0.2620(10) 0.7218(4) 0.078(2) Uani 1 1 d . . . H8A H 0.7533 0.3121 0.7091 0.094 Uiso 1 1 calc R A . C7 C 0.7235(9) 0.1215(9) 0.7162(4) 0.0677(19) Uani 1 1 d . A . H7A H 0.6335 0.0761 0.7012 0.081 Uiso 1 1 calc R . . C6 C 0.7895(6) 0.0487(7) 0.7336(3) 0.0464(12) Uani 1 1 d . . . C11 C 1.2165(15) -0.2482(15) 0.8233(6) 0.108(3) Uiso 1 1 d . A . N1 N 0.7933(5) -0.1565(5) 0.7081(2) 0.0449(10) Uani 1 1 d . . . C1 C 0.7354(7) -0.2903(7) 0.7058(3) 0.0562(14) Uani 1 1 d . A . H1B H 0.7881 -0.3278 0.6919 0.067 Uiso 1 1 calc R . . C2 C 0.6028(8) -0.3760(8) 0.7227(4) 0.069(2) Uani 1 1 d . . . H2A H 0.5660 -0.4694 0.7203 0.083 Uiso 1 1 calc R A . C3 C 0.5250(8) -0.3212(10) 0.7433(4) 0.073(2) Uani 1 1 d . A . H3A H 0.4338 -0.3771 0.7544 0.088 Uiso 1 1 calc R . . C4 C 0.5836(6) -0.1805(9) 0.7474(3) 0.0609(16) Uani 1 1 d . . . H4A H 0.5333 -0.1409 0.7622 0.073 Uiso 1 1 calc R A . C5 C 0.7203(6) -0.1010(6) 0.7286(3) 0.0469(12) Uani 1 1 d . A . 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 0.0452(3) 0.0559(3) 0.0586(3) 0.00752(12) 0.0150(2) 0.02262(17) Ag2 0.0417(2) 0.0447(3) 0.0635(3) -0.0012(2) -0.00060(10) 0.02236(15) N2 0.042(2) 0.048(3) 0.048(2) 0.0027(17) 0.0059(17) 0.023(2) S 0.0614(10) 0.0571(9) 0.0955(12) 0.0142(9) 0.0027(9) 0.0366(8) C10 0.076(5) 0.049(3) 0.056(3) 0.003(3) 0.007(3) 0.033(3) C9 0.100(6) 0.062(4) 0.062(3) 0.004(3) 0.013(4) 0.052(5) C8 0.111(7) 0.092(6) 0.068(4) 0.001(4) -0.003(4) 0.078(6) C7 0.076(5) 0.086(5) 0.064(3) -0.007(4) -0.016(3) 0.058(5) C6 0.051(3) 0.062(3) 0.0323(19) 0.002(2) 0.000(2) 0.034(3) N1 0.040(2) 0.049(3) 0.0403(18) 0.0015(18) 0.0015(16) 0.018(2) C1 0.059(4) 0.045(3) 0.053(3) -0.002(2) 0.001(3) 0.017(3) C2 0.056(4) 0.059(4) 0.063(4) 0.000(3) -0.008(3) 0.006(3) C3 0.045(3) 0.082(5) 0.061(3) 0.000(3) -0.001(3) 0.008(3) C4 0.040(3) 0.074(5) 0.057(3) -0.005(3) 0.004(2) 0.020(3) C5 0.041(3) 0.058(3) 0.040(2) -0.006(2) -0.0060(19) 0.023(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 2.186(5) . ? Ag1 N1 2.186(5) 6_766 ? Ag1 Ag2 3.1066(6) . ? Ag1 Ag2 3.1066(6) 3_764 ? Ag2 O1 2.386(10) . ? Ag2 O1 2.386(10) 5_556 ? Ag2 N2 2.388(5) . ? Ag2 N2 2.388(5) 5_556 ? Ag2 O1A 2.40(2) 5_556 ? Ag2 O1A 2.40(2) . ? Ag2 Ag1 3.1066(6) 2_645 ? N2 C10 1.322(9) . ? N2 C6 1.342(7) . ? S O2A 1.354(15) . ? S O1 1.384(10) . ? S O3A 1.40(2) . ? S O2 1.42(2) . ? S O3 1.47(3) . ? S O1A 1.543(19) . ? S C11 1.790(13) . ? F1 C11 1.40(2) . ? F2 C11 1.26(2) . ? F3 C11 1.37(2) . ? F1A C11 1.26(2) . ? F2A C11 1.342(18) . ? F3A C11 1.46(2) . ? C10 C9 1.378(10) . ? C9 C8 1.338(13) . ? C8 C7 1.390(13) . ? C7 C6 1.407(9) . ? C6 C5 1.481(9) . ? N1 C1 1.325(8) . ? N1 C5 1.326(8) . ? C1 C2 1.363(10) . ? C2 C3 1.369(12) . ? C3 C4 1.396(13) . ? C4 C5 1.399(8) . ? 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 N1 169.9(3) . 6_766 ? N1 Ag1 Ag2 70.39(11) . . ? N1 Ag1 Ag2 111.04(11) 6_766 . ? N1 Ag1 Ag2 111.04(11) . 3_764 ? N1 Ag1 Ag2 70.39(11) 6_766 3_764 ? Ag2 Ag1 Ag2 164.66(3) . 3_764 ? O1 Ag2 O1 93.6(5) . 5_556 ? O1 Ag2 N2 123.1(2) . . ? O1 Ag2 N2 111.2(3) 5_556 . ? O1 Ag2 N2 111.2(3) . 5_556 ? O1 Ag2 N2 123.1(2) 5_556 5_556 ? N2 Ag2 N2 97.0(2) . 5_556 ? O1 Ag2 O1A 81.5(6) . 5_556 ? O1 Ag2 O1A 40.5(5) 5_556 5_556 ? N2 Ag2 O1A 86.0(5) . 5_556 ? N2 Ag2 O1A 161.7(4) 5_556 5_556 ? O1 Ag2 O1A 40.5(5) . . ? O1 Ag2 O1A 81.5(6) 5_556 . ? N2 Ag2 O1A 161.7(4) . . ? N2 Ag2 O1A 86.0(5) 5_556 . ? O1A Ag2 O1A 96.9(11) 5_556 . ? O1 Ag2 Ag1 61.9(2) . . ? O1 Ag2 Ag1 112.3(2) 5_556 . ? N2 Ag2 Ag1 61.37(11) . . ? N2 Ag2 Ag1 124.64(11) 5_556 . ? O1A Ag2 Ag1 72.5(4) 5_556 . ? O1A Ag2 Ag1 102.2(4) . . ? O1 Ag2 Ag1 112.3(2) . 2_645 ? O1 Ag2 Ag1 61.9(2) 5_556 2_645 ? N2 Ag2 Ag1 124.64(11) . 2_645 ? N2 Ag2 Ag1 61.38(11) 5_556 2_645 ? O1A Ag2 Ag1 102.2(4) 5_556 2_645 ? O1A Ag2 Ag1 72.5(4) . 2_645 ? Ag1 Ag2 Ag1 172.27(2) . 2_645 ? C10 N2 C6 118.3(5) . . ? C10 N2 Ag2 116.9(4) . . ? C6 N2 Ag2 120.6(4) . . ? O2A S O1 136.5(8) . . ? O2A S O3A 108.3(12) . . ? O1 S O3A 36.4(10) . . ? O2A S O2 71.4(10) . . ? O1 S O2 124.5(11) . . ? O3A S O2 150.4(13) . . ? O2A S O3 69.4(13) . . ? O1 S O3 92.1(13) . . ? O3A S O3 56.8(14) . . ? O2 S O3 139.3(16) . . ? O2A S O1A 116.3(10) . . ? O1 S O1A 68.6(9) . . ? O3A S O1A 101.8(13) . . ? O2 S O1A 56.3(11) . . ? O3 S O1A 157.4(14) . . ? O2A S C11 114.6(8) . . ? O1 S C11 104.5(6) . . ? O3A S C11 110.7(10) . . ? O2 S C11 95.2(9) . . ? O3 S C11 91.5(12) . . ? O1A S C11 104.3(9) . . ? S O1 Ag2 126.1(6) . . ? S O1A Ag2 117.1(9) . . ? N2 C10 C9 123.9(8) . . ? C8 C9 C10 119.0(8) . . ? C9 C8 C7 119.1(7) . . ? C8 C7 C6 119.2(7) . . ? N2 C6 C7 120.4(6) . . ? N2 C6 C5 117.5(5) . . ? C7 C6 C5 122.1(6) . . ? F1A C11 F2 36.9(11) . . ? F1A C11 F2A 116.7(17) . . ? F2 C11 F2A 122.9(15) . . ? F1A C11 F3 73.7(15) . . ? F2 C11 F3 107.6(15) . . ? F2A C11 F3 62.0(11) . . ? F1A C11 F1 129.0(18) . . ? F2 C11 F1 110.0(13) . . ? F2A C11 F1 35.6(8) . . ? F3 C11 F1 97.4(14) . . ? F1A C11 F3A 102.0(17) . . ? F2 C11 F3A 65.6(12) . . ? F2A C11 F3A 94.2(13) . . ? F3 C11 F3A 147.8(16) . . ? F1 C11 F3A 59.9(11) . . ? F1A C11 S 121.6(15) . . ? F2 C11 S 121.5(11) . . ? F2A C11 S 114.3(12) . . ? F3 C11 S 108.7(11) . . ? F1 C11 S 108.9(12) . . ? F3A C11 S 100.6(11) . . ? C1 N1 C5 119.2(5) . . ? C1 N1 Ag1 118.0(4) . . ? C5 N1 Ag1 122.4(4) . . ? N1 C1 C2 123.5(7) . . ? C1 C2 C3 118.4(7) . . ? C2 C3 C4 119.4(7) . . ? C3 C4 C5 117.9(7) . . ? N1 C5 C4 121.5(6) . . ? N1 C5 C6 117.9(5) . . ? C4 C5 C6 120.6(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 O1 99.9(3) . . . . ? N1 Ag1 Ag2 O1 -69.4(3) 6_766 . . . ? Ag2 Ag1 Ag2 O1 -161.9(3) 3_764 . . . ? N1 Ag1 Ag2 O1 -178.2(3) . . . 5_556 ? N1 Ag1 Ag2 O1 12.4(3) 6_766 . . 5_556 ? Ag2 Ag1 Ag2 O1 -80.0(3) 3_764 . . 5_556 ? N1 Ag1 Ag2 N2 -75.42(19) . . . . ? N1 Ag1 Ag2 N2 115.2(2) 6_766 . . . ? Ag2 Ag1 Ag2 N2 22.75(13) 3_764 . . . ? N1 Ag1 Ag2 N2 2.5(2) . . . 5_556 ? N1 Ag1 Ag2 N2 -166.8(2) 6_766 . . 5_556 ? Ag2 Ag1 Ag2 N2 100.70(13) 3_764 . . 5_556 ? N1 Ag1 Ag2 O1A -170.5(6) . . . 5_556 ? N1 Ag1 Ag2 O1A 20.2(6) 6_766 . . 5_556 ? Ag2 Ag1 Ag2 O1A -72.3(6) 3_764 . . 5_556 ? N1 Ag1 Ag2 O1A 96.1(6) . . . . ? N1 Ag1 Ag2 O1A -73.3(6) 6_766 . . . ? Ag2 Ag1 Ag2 O1A -165.7(6) 3_764 . . . ? N1 Ag1 Ag2 Ag1 142.05(14) . . . 2_645 ? N1 Ag1 Ag2 Ag1 -27.29(15) 6_766 . . 2_645 ? Ag2 Ag1 Ag2 Ag1 -119.773(2) 3_764 . . 2_645 ? O1 Ag2 N2 C10 -125.0(5) . . . . ? O1 Ag2 N2 C10 -15.5(5) 5_556 . . . ? N2 Ag2 N2 C10 114.1(5) 5_556 . . . ? O1A Ag2 N2 C10 -47.8(6) 5_556 . . . ? O1A Ag2 N2 C10 -147.5(17) . . . . ? Ag1 Ag2 N2 C10 -120.1(5) . . . . ? Ag1 Ag2 N2 C10 54.2(5) 2_645 . . . ? O1 Ag2 N2 C6 78.4(5) . . . . ? O1 Ag2 N2 C6 -172.2(4) 5_556 . . . ? N2 Ag2 N2 C6 -42.6(4) 5_556 . . . ? O1A Ag2 N2 C6 155.5(6) 5_556 . . . ? O1A Ag2 N2 C6 55.8(18) . . . . ? Ag1 Ag2 N2 C6 83.3(4) . . . . ? Ag1 Ag2 N2 C6 -102.4(4) 2_645 . . . ? O2A S O1 Ag2 80.4(12) . . . . ? O3A S O1 Ag2 129(2) . . . . ? O2 S O1 Ag2 -18.8(14) . . . . ? O3 S O1 Ag2 142.3(13) . . . . ? O1A S O1 Ag2 -25.8(10) . . . . ? C11 S O1 Ag2 -125.7(7) . . . . ? O1 Ag2 O1 S 96.1(8) 5_556 . . . ? N2 Ag2 O1 S -145.6(6) . . . . ? N2 Ag2 O1 S -31.6(8) 5_556 . . . ? O1A Ag2 O1 S 134.8(9) 5_556 . . . ? O1A Ag2 O1 S 23.7(10) . . . . ? Ag1 Ag2 O1 S -150.5(8) . . . . ? Ag1 Ag2 O1 S 35.1(8) 2_645 . . . ? O2A S O1A Ag2 -109.3(12) . . . . ? O1 S O1A Ag2 23.2(9) . . . . ? O3A S O1A Ag2 8.1(16) . . . . ? O2 S O1A Ag2 -150.0(19) . . . . ? O3 S O1A Ag2 -10(4) . . . . ? C11 S O1A Ag2 123.4(10) . . . . ? O1 Ag2 O1A S -19.1(8) . . . . ? O1 Ag2 O1A S -124.9(13) 5_556 . . . ? N2 Ag2 O1A S 11(3) . . . . ? N2 Ag2 O1A S 110.8(12) 5_556 . . . ? O1A Ag2 O1A S -87.4(12) 5_556 . . . ? Ag1 Ag2 O1A S -13.8(13) . . . . ? Ag1 Ag2 O1A S 172.0(14) 2_645 . . . ? C6 N2 C10 C9 2.5(9) . . . . ? Ag2 N2 C10 C9 -154.7(5) . . . . ? N2 C10 C9 C8 -2.0(11) . . . . ? C10 C9 C8 C7 1.7(11) . . . . ? C9 C8 C7 C6 -2.0(11) . . . . ? C10 N2 C6 C7 -2.8(9) . . . . ? Ag2 N2 C6 C7 153.6(4) . . . . ? C10 N2 C6 C5 179.4(5) . . . . ? Ag2 N2 C6 C5 -24.3(6) . . . . ? C8 C7 C6 N2 2.6(9) . . . . ? C8 C7 C6 C5 -179.7(6) . . . . ? O2A S C11 F1A -163.0(16) . . . . ? O1 S C11 F1A 36.5(17) . . . . ? O3A S C11 F1A 74(2) . . . . ? O2 S C11 F1A -91.1(19) . . . . ? O3 S C11 F1A 129(2) . . . . ? O1A S C11 F1A -34.6(18) . . . . ? O2A S C11 F2 153.4(13) . . . . ? O1 S C11 F2 -7.2(15) . . . . ? O3A S C11 F2 30.5(18) . . . . ? O2 S C11 F2 -134.8(16) . . . . ? O3 S C11 F2 85.4(18) . . . . ? O1A S C11 F2 -78.3(15) . . . . ? O2A S C11 F2A -14.0(13) . . . . ? O1 S C11 F2A -174.5(10) . . . . ? O3A S C11 F2A -136.8(14) . . . . ? O2 S C11 F2A 57.9(14) . . . . ? O3 S C11 F2A -81.9(15) . . . . ? O1A S C11 F2A 114.4(13) . . . . ? O2A S C11 F3 -81.0(14) . . . . ? O1 S C11 F3 118.4(13) . . . . ? O3A S C11 F3 156.1(17) . . . . ? O2 S C11 F3 -9.2(16) . . . . ? O3 S C11 F3 -149.0(17) . . . . ? O1A S C11 F3 47.3(15) . . . . ? O2A S C11 F1 24.0(13) . . . . ? O1 S C11 F1 -136.5(10) . . . . ? O3A S C11 F1 -98.8(15) . . . . ? O2 S C11 F1 95.9(13) . . . . ? O3 S C11 F1 -44.0(15) . . . . ? O1A S C11 F1 152.4(12) . . . . ? O2A S C11 F3A 85.6(14) . . . . ? O1 S C11 F3A -74.9(13) . . . . ? O3A S C11 F3A -37.2(17) . . . . ? O2 S C11 F3A 157.5(15) . . . . ? O3 S C11 F3A 17.7(17) . . . . ? O1A S C11 F3A -146.0(14) . . . . ? N1 Ag1 N1 C1 -11.8(4) 6_766 . . . ? Ag2 Ag1 N1 C1 -111.8(4) . . . . ? Ag2 Ag1 N1 C1 84.4(4) 3_764 . . . ? N1 Ag1 N1 C5 174.8(4) 6_766 . . . ? Ag2 Ag1 N1 C5 74.8(4) . . . . ? Ag2 Ag1 N1 C5 -88.9(4) 3_764 . . . ? C5 N1 C1 C2 0.8(9) . . . . ? Ag1 N1 C1 C2 -172.8(5) . . . . ? N1 C1 C2 C3 -0.1(10) . . . . ? C1 C2 C3 C4 -0.9(10) . . . . ? C2 C3 C4 C5 1.3(9) . . . . ? C1 N1 C5 C4 -0.4(8) . . . . ? Ag1 N1 C5 C4 172.9(4) . . . . ? C1 N1 C5 C6 177.4(5) . . . . ? Ag1 N1 C5 C6 -9.3(6) . . . . ? C3 C4 C5 N1 -0.7(8) . . . . ? C3 C4 C5 C6 -178.4(5) . . . . ? N2 C6 C5 N1 -37.1(7) . . . . ? C7 C6 C5 N1 145.1(5) . . . . ? N2 C6 C5 C4 140.7(5) . . . . ? C7 C6 C5 C4 -37.1(8) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.872 _refine_diff_density_min -0.960 _refine_diff_density_rms 0.123 #===END data_(M2) _database_code_depnum_ccdc_archive 'CCDC 713200' _audit_creation_method SHELXL-97 _chemical_formula_moiety '(C36 H36 Ag2 N6) 2(CF3SO3) (CHCl3)' _chemical_formula_sum 'C39 H37 Ag2 Cl3 F6 N6 O6 S2' _chemical_formula_weight 1185.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.137(6) _cell_length_b 13.229(5) _cell_length_c 16.280(8) _cell_angle_alpha 90.056(15) _cell_angle_beta 104.393(16) _cell_angle_gamma 104.420(17) _cell_volume 2447(2) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 4743 _cell_measurement_theta_min 2.47 _cell_measurement_theta_max 22.93 _exptl_crystal_description plate _exptl_crystal_colour white _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.610 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1184 _exptl_absorpt_coefficient_mu 1.121 _exptl_absorpt_correction_type sphere _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15691 _diffrn_reflns_av_R_equivalents 0.0441 _diffrn_reflns_av_sigmaI/netI 0.0655 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.29 _diffrn_reflns_theta_max 24.71 _reflns_number_total 8121 _reflns_number_gt 5666 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0517P)^2^+1.7679P] 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 8121 _refine_ls_number_parameters 595 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0777 _refine_ls_R_factor_gt 0.0496 _refine_ls_wR_factor_ref 0.1327 _refine_ls_wR_factor_gt 0.1152 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.042 _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 Ag1 Ag 0.86512(4) 0.96459(3) 0.50325(2) 0.06055(16) Uani 1 1 d . . . Ag2 Ag 0.62988(4) 1.00175(4) 0.50719(2) 0.06382(17) Uani 1 1 d . . . S1 S 0.75438(17) 0.51397(14) 0.43548(12) 0.0826(5) Uani 1 1 d . . . S2 S 0.19272(18) 0.85142(17) 1.01892(13) 0.0948(6) Uani 1 1 d . . . N1 N 0.8105(4) 0.9010(3) 0.6193(2) 0.0463(10) Uani 1 1 d . . . N2 N 0.7777(3) 1.1120(3) 0.6006(2) 0.0433(9) Uani 1 1 d . . . N3 N 0.8130(4) 0.9074(3) 0.3605(3) 0.0571(11) Uani 1 1 d . . . N4 N 0.9256(4) 1.1111(3) 0.4245(3) 0.0529(11) Uani 1 1 d . . . N5 N 0.5240(4) 0.8481(3) 0.4286(2) 0.0557(11) Uani 1 1 d . . . N6 N 0.5433(5) 1.0459(4) 0.3677(3) 0.0732(15) Uani 1 1 d . . . O1 O 0.7181(5) 0.5777(5) 0.4907(4) 0.134(2) Uani 1 1 d . . . O2 O 0.7716(5) 0.4166(5) 0.4667(4) 0.141(2) Uani 1 1 d . . . O3 O 0.8427(5) 0.5715(4) 0.3943(4) 0.1139(17) Uani 1 1 d . . . O4 O 0.2239(8) 0.9644(6) 1.0432(7) 0.200(5) Uani 0.913(10) 1 d P A 1 O5 O 0.2073(7) 0.7914(8) 1.0898(5) 0.166(4) Uani 0.913(10) 1 d P A 1 O6 O 0.2287(7) 0.8222(8) 0.9497(5) 0.162(4) Uani 0.913(10) 1 d P A 1 O4A O 0.300(4) 0.804(4) 1.031(3) 0.077(19) Uiso 0.087(10) 1 d P A 2 O5A O 0.223(5) 0.924(4) 0.956(4) 0.081(19) Uiso 0.087(10) 1 d P A 2 O6A O 0.209(5) 0.883(5) 1.105(3) 0.078(18) Uiso 0.087(10) 1 d P A 2 C1 C 0.7823(5) 0.7952(4) 0.6265(3) 0.0582(14) Uani 1 1 d . . . H1 H 0.7850 0.7517 0.5825 0.070 Uiso 1 1 calc R . . C2 C 0.7498(5) 0.7497(4) 0.6972(4) 0.0652(15) Uani 1 1 d . . . H2 H 0.7307 0.6773 0.6990 0.078 Uiso 1 1 calc R . . C3 C 0.7457(5) 0.8120(4) 0.7653(4) 0.0620(15) Uani 1 1 d . . . C4 C 0.7756(5) 0.9207(4) 0.7579(3) 0.0535(13) Uani 1 1 d . . . H4 H 0.7752 0.9653 0.8020 0.064 Uiso 1 1 calc R . . C5 C 0.8060(4) 0.9631(3) 0.6852(3) 0.0405(11) Uani 1 1 d . . . C6 C 0.8345(4) 1.0791(3) 0.6751(3) 0.0420(11) Uani 1 1 d . . . C7 C 0.9167(4) 1.1504(4) 0.7393(3) 0.0519(13) Uani 1 1 d . . . H7 H 0.9517 1.1259 0.7901 0.062 Uiso 1 1 calc R . . C8 C 0.9465(5) 1.2586(4) 0.7273(3) 0.0573(14) Uani 1 1 d . . . C9 C 0.8911(5) 1.2908(4) 0.6494(3) 0.0595(14) Uani 1 1 d . . . H9 H 0.9099 1.3609 0.6376 0.071 Uiso 1 1 calc R . . C10 C 0.8070(5) 1.2166(4) 0.5894(3) 0.0528(13) Uani 1 1 d . . . H10 H 0.7690 1.2400 0.5390 0.063 Uiso 1 1 calc R . . C11 C 0.7072(6) 0.7631(5) 0.8425(4) 0.090(2) Uani 1 1 d . . . H11C H 0.6302 0.7161 0.8238 0.135 Uiso 1 1 calc R . . H11B H 0.7052 0.8174 0.8809 0.135 Uiso 1 1 calc R . . H11A H 0.7621 0.7253 0.8710 0.135 Uiso 1 1 calc R . . C12 C 1.0347(6) 1.3374(5) 0.7959(4) 0.093(2) Uani 1 1 d . . . H12C H 1.0928 1.3810 0.7717 0.139 Uiso 1 1 calc R . . H12B H 1.0726 1.3007 0.8406 0.139 Uiso 1 1 calc R . . H12A H 0.9943 1.3800 0.8186 0.139 Uiso 1 1 calc R . . C13 C 0.7633(6) 0.8063(4) 0.3296(3) 0.0699(17) Uani 1 1 d . . . H13 H 0.7516 0.7554 0.3682 0.084 Uiso 1 1 calc R . . C14 C 0.7290(6) 0.7746(5) 0.2432(3) 0.0712(17) Uani 1 1 d . . . H14 H 0.6935 0.7047 0.2253 0.085 Uiso 1 1 calc R . . C15 C 0.7483(5) 0.8485(4) 0.1843(3) 0.0649(15) Uani 1 1 d . . . C16 C 0.7999(5) 0.9531(4) 0.2155(3) 0.0589(14) Uani 1 1 d . . . H16 H 0.8144 1.0045 0.1778 0.071 Uiso 1 1 calc R . . C17 C 0.8300(4) 0.9810(4) 0.3035(3) 0.0476(12) Uani 1 1 d . . . C18 C 0.8825(4) 1.0930(4) 0.3381(3) 0.0489(12) Uani 1 1 d . . . C19 C 0.8852(5) 1.1772(4) 0.2855(4) 0.0640(15) Uani 1 1 d . . . H19 H 0.8557 1.1637 0.2270 0.077 Uiso 1 1 calc R . . C20 C 0.9318(6) 1.2825(4) 0.3195(4) 0.0733(17) Uani 1 1 d . . . C21 C 0.9738(5) 1.2980(5) 0.4073(4) 0.0724(17) Uani 1 1 d . . . H21 H 1.0032 1.3656 0.4327 0.087 Uiso 1 1 calc R . . C22 C 0.9717(5) 1.2129(5) 0.4571(4) 0.0637(15) Uani 1 1 d . . . H22 H 1.0032 1.2255 0.5155 0.076 Uiso 1 1 calc R . . C23 C 0.7127(8) 0.8173(6) 0.0879(4) 0.108(3) Uani 1 1 d . . . H23C H 0.7172 0.7469 0.0791 0.162 Uiso 1 1 calc R . . H23B H 0.7651 0.8638 0.0608 0.162 Uiso 1 1 calc R . . H23A H 0.6335 0.8219 0.0639 0.162 Uiso 1 1 calc R . . C24 C 0.9350(8) 1.3738(5) 0.2622(5) 0.126(3) Uani 1 1 d . . . H24C H 0.9198 1.4311 0.2900 0.189 Uiso 1 1 calc R . . H24B H 0.8759 1.3523 0.2096 0.189 Uiso 1 1 calc R . . H24A H 1.0112 1.3956 0.2511 0.189 Uiso 1 1 calc R . . C25 C 0.5010(5) 0.7518(5) 0.4598(4) 0.0708(17) Uani 1 1 d . . . H25 H 0.5358 0.7458 0.5167 0.085 Uiso 1 1 calc R . . C26 C 0.4289(6) 0.6623(5) 0.4119(4) 0.0762(18) Uani 1 1 d . . . H26 H 0.4184 0.5983 0.4365 0.091 Uiso 1 1 calc R . . C27 C 0.3717(5) 0.6679(4) 0.3268(4) 0.0659(15) Uani 1 1 d . . . C28 C 0.3954(5) 0.7660(4) 0.2941(3) 0.0579(14) Uani 1 1 d . . . H28 H 0.3604 0.7733 0.2375 0.070 Uiso 1 1 calc R . . C29 C 0.4717(4) 0.8548(4) 0.3453(3) 0.0479(12) Uani 1 1 d . . . C30 C 0.5029(4) 0.9620(4) 0.3105(3) 0.0486(12) Uani 1 1 d . . . C31 C 0.4922(5) 0.9731(4) 0.2236(3) 0.0587(14) Uani 1 1 d . . . H31 H 0.4625 0.9142 0.1857 0.070 Uiso 1 1 calc R . . C32 C 0.5258(5) 1.0724(5) 0.1929(4) 0.0678(16) Uani 1 1 d . . . C33 C 0.5705(6) 1.1575(5) 0.2527(4) 0.0812(19) Uani 1 1 d . . . H33 H 0.5968 1.2246 0.2360 0.097 Uiso 1 1 calc R . . C34 C 0.5752(6) 1.1408(5) 0.3384(4) 0.089(2) Uani 1 1 d . . . H34 H 0.6019 1.1987 0.3772 0.107 Uiso 1 1 calc R . . C35 C 0.2880(6) 0.5709(5) 0.2730(5) 0.096(2) Uani 1 1 d . . . H35C H 0.2445 0.5277 0.3076 0.144 Uiso 1 1 calc R . . H35B H 0.3328 0.5320 0.2511 0.144 Uiso 1 1 calc R . . H35A H 0.2344 0.5922 0.2266 0.144 Uiso 1 1 calc R . . C36 C 0.5172(7) 1.0844(6) 0.0988(4) 0.107(3) Uani 1 1 d . . . H36C H 0.5429 1.1572 0.0893 0.161 Uiso 1 1 calc R . . H36B H 0.4370 1.0571 0.0668 0.161 Uiso 1 1 calc R . . H36A H 0.5662 1.0467 0.0808 0.161 Uiso 1 1 calc R . . C37 C 0.6231(7) 0.4745(5) 0.3512(5) 0.087(2) Uani 1 1 d . . . C38 C 0.0387(11) 0.8242(14) 0.9776(7) 0.169(5) Uani 1 1 d . A . F1 F 0.5309(4) 0.4159(4) 0.3757(3) 0.147(2) Uani 1 1 d . . . F2 F 0.5875(4) 0.5537(4) 0.3109(3) 0.1372(18) Uani 1 1 d . . . F3 F 0.6399(7) 0.4156(5) 0.2879(4) 0.198(3) Uani 1 1 d . . . F4 F -0.0189(7) 0.8455(10) 1.0288(5) 0.273(6) Uani 1 1 d . . . F5 F -0.0009(9) 0.7179(8) 0.9559(8) 0.305(7) Uani 1 1 d . . . F6 F 0.0084(6) 0.8771(8) 0.9081(4) 0.224(4) Uani 1 1 d . . . C39 C 0.3116(9) 0.5929(7) 1.0018(5) 0.127(3) Uani 1 1 d . . . H39 H 0.2814 0.6553 0.9974 0.153 Uiso 1 1 calc R . . Cl1 Cl 0.3511(4) 0.5759(3) 0.9092(2) 0.2207(18) Uani 1 1 d . . . Cl2 Cl 0.1963(4) 0.4867(3) 1.0131(2) 0.2229(18) Uani 1 1 d . . . Cl3 Cl 0.4283(3) 0.6137(4) 1.0933(2) 0.243(2) 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 Ag1 0.0758(3) 0.0728(3) 0.0448(2) 0.0112(2) 0.0252(2) 0.0307(2) Ag2 0.0579(3) 0.0817(3) 0.0459(3) -0.0116(2) -0.0056(2) 0.0259(2) S1 0.0834(13) 0.0782(11) 0.0855(12) 0.0211(9) 0.0186(10) 0.0227(10) S2 0.0872(14) 0.1115(16) 0.0790(13) 0.0095(12) 0.0161(11) 0.0189(12) N1 0.053(3) 0.045(2) 0.043(2) 0.0061(19) 0.011(2) 0.018(2) N2 0.052(3) 0.044(2) 0.034(2) 0.0053(17) 0.0076(18) 0.0155(19) N3 0.078(3) 0.048(3) 0.047(2) 0.011(2) 0.022(2) 0.013(2) N4 0.058(3) 0.049(3) 0.054(3) 0.002(2) 0.020(2) 0.013(2) N5 0.056(3) 0.067(3) 0.042(2) 0.006(2) 0.009(2) 0.016(2) N6 0.109(4) 0.055(3) 0.046(3) -0.004(2) -0.012(3) 0.035(3) O1 0.139(5) 0.144(5) 0.114(4) -0.058(4) 0.034(4) 0.027(4) O2 0.134(5) 0.137(5) 0.185(6) 0.099(5) 0.059(4) 0.077(4) O3 0.097(4) 0.110(4) 0.132(4) 0.038(3) 0.046(3) 0.006(3) O4 0.180(8) 0.109(6) 0.255(12) -0.032(7) -0.015(7) 0.005(6) O5 0.152(7) 0.238(11) 0.108(5) 0.061(6) 0.000(5) 0.084(7) O6 0.151(7) 0.248(10) 0.120(6) 0.011(6) 0.071(5) 0.077(6) C1 0.067(4) 0.045(3) 0.062(3) 0.000(3) 0.010(3) 0.020(3) C2 0.071(4) 0.043(3) 0.082(4) 0.021(3) 0.023(3) 0.013(3) C3 0.059(4) 0.067(4) 0.064(4) 0.031(3) 0.019(3) 0.020(3) C4 0.062(4) 0.061(3) 0.039(3) 0.011(2) 0.014(3) 0.018(3) C5 0.036(3) 0.045(3) 0.037(3) 0.006(2) 0.003(2) 0.010(2) C6 0.047(3) 0.043(3) 0.036(3) 0.007(2) 0.012(2) 0.010(2) C7 0.057(3) 0.050(3) 0.041(3) 0.008(2) 0.001(2) 0.010(3) C8 0.061(4) 0.043(3) 0.063(4) -0.001(3) 0.012(3) 0.008(3) C9 0.075(4) 0.043(3) 0.065(4) 0.011(3) 0.024(3) 0.017(3) C10 0.070(4) 0.050(3) 0.046(3) 0.016(3) 0.017(3) 0.027(3) C11 0.099(5) 0.095(5) 0.078(4) 0.042(4) 0.032(4) 0.018(4) C12 0.101(6) 0.051(4) 0.096(5) -0.014(3) -0.009(4) -0.002(4) C13 0.103(5) 0.049(3) 0.053(3) 0.014(3) 0.024(3) 0.009(3) C14 0.093(5) 0.054(3) 0.055(4) 0.004(3) 0.013(3) 0.004(3) C15 0.083(4) 0.064(4) 0.043(3) 0.001(3) 0.014(3) 0.012(3) C16 0.073(4) 0.057(3) 0.045(3) 0.013(3) 0.014(3) 0.014(3) C17 0.050(3) 0.047(3) 0.051(3) 0.007(2) 0.018(2) 0.016(2) C18 0.046(3) 0.051(3) 0.053(3) 0.013(2) 0.015(3) 0.016(2) C19 0.070(4) 0.057(4) 0.063(4) 0.016(3) 0.016(3) 0.013(3) C20 0.073(4) 0.052(4) 0.089(5) 0.013(3) 0.015(4) 0.012(3) C21 0.069(4) 0.047(3) 0.096(5) -0.008(3) 0.019(4) 0.009(3) C22 0.057(4) 0.069(4) 0.065(4) -0.005(3) 0.018(3) 0.014(3) C23 0.167(8) 0.085(5) 0.052(4) -0.004(3) 0.007(4) 0.018(5) C24 0.161(9) 0.053(4) 0.142(7) 0.038(5) 0.017(6) 0.010(5) C25 0.074(4) 0.077(4) 0.056(4) 0.023(3) 0.014(3) 0.014(4) C26 0.075(5) 0.057(4) 0.098(5) 0.016(4) 0.029(4) 0.013(3) C27 0.066(4) 0.053(4) 0.077(4) -0.003(3) 0.018(3) 0.012(3) C28 0.060(4) 0.056(3) 0.053(3) -0.005(3) 0.008(3) 0.014(3) C29 0.049(3) 0.051(3) 0.046(3) -0.002(2) 0.012(2) 0.016(2) C30 0.048(3) 0.060(3) 0.037(3) 0.000(2) 0.003(2) 0.020(3) C31 0.057(4) 0.063(4) 0.053(3) -0.005(3) 0.015(3) 0.008(3) C32 0.066(4) 0.077(4) 0.062(4) 0.012(3) 0.020(3) 0.016(3) C33 0.081(5) 0.060(4) 0.083(5) 0.014(4) -0.006(4) 0.010(3) C34 0.122(6) 0.052(4) 0.067(4) -0.002(3) -0.024(4) 0.021(4) C35 0.106(6) 0.058(4) 0.112(6) -0.007(4) 0.023(5) 0.003(4) C36 0.143(7) 0.112(6) 0.074(5) 0.028(4) 0.052(5) 0.020(5) C37 0.098(6) 0.062(4) 0.093(5) 0.018(4) 0.024(4) 0.002(4) C38 0.130(10) 0.274(17) 0.098(7) 0.059(9) 0.047(7) 0.024(10) F1 0.111(4) 0.138(4) 0.147(4) 0.050(3) 0.013(3) -0.030(3) F2 0.123(4) 0.126(4) 0.135(4) 0.060(3) -0.003(3) 0.018(3) F3 0.295(9) 0.152(5) 0.134(5) -0.060(4) 0.064(5) 0.023(5) F4 0.142(6) 0.58(2) 0.160(6) 0.141(9) 0.086(5) 0.151(9) F5 0.207(9) 0.224(10) 0.369(15) 0.012(9) 0.024(9) -0.102(8) F6 0.137(5) 0.399(12) 0.133(5) 0.106(7) 0.016(4) 0.081(6) C39 0.147(9) 0.123(7) 0.103(6) 0.006(5) 0.032(6) 0.019(6) Cl1 0.353(6) 0.220(4) 0.137(2) 0.036(2) 0.108(3) 0.116(4) Cl2 0.236(4) 0.180(3) 0.166(3) -0.013(2) 0.018(3) -0.069(3) Cl3 0.128(3) 0.413(7) 0.143(3) -0.016(3) 0.013(2) 0.010(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.250(4) . ? Ag1 N3 2.324(4) . ? Ag1 N4 2.388(4) . ? Ag1 Ag2 3.0312(16) . ? Ag1 Ag1 3.2020(19) 2_776 ? Ag2 N2 2.234(4) . ? Ag2 N5 2.301(4) . ? Ag2 N6 2.392(4) . ? Ag2 Ag2 3.0915(18) 2_676 ? S1 O2 1.430(5) . ? S1 O1 1.447(5) . ? S1 O3 1.460(5) . ? S1 C37 1.786(8) . ? S2 O6 1.393(7) . ? S2 O5 1.401(7) . ? S2 O6A 1.42(5) . ? S2 O5A 1.45(5) . ? S2 O4 1.475(8) . ? S2 O4A 1.55(5) . ? S2 C38 1.765(12) . ? N1 C1 1.369(6) . ? N1 C5 1.370(6) . ? N2 C10 1.365(6) . ? N2 C6 1.368(5) . ? N3 C17 1.359(6) . ? N3 C13 1.361(7) . ? N4 C18 1.371(6) . ? N4 C22 1.373(7) . ? N5 C25 1.361(7) . ? N5 C29 1.361(6) . ? N6 C34 1.343(8) . ? N6 C30 1.356(6) . ? C1 C2 1.397(7) . ? C2 C3 1.398(8) . ? C3 C4 1.406(7) . ? C3 C11 1.536(7) . ? C4 C5 1.403(6) . ? C5 C6 1.505(6) . ? C6 C7 1.410(7) . ? C7 C8 1.412(7) . ? C8 C9 1.401(7) . ? C8 C12 1.526(8) . ? C9 C10 1.401(7) . ? C13 C14 1.395(7) . ? C14 C15 1.390(7) . ? C15 C16 1.404(8) . ? C15 C23 1.547(8) . ? C16 C17 1.412(7) . ? C17 C18 1.505(7) . ? C18 C19 1.405(7) . ? C19 C20 1.420(8) . ? C20 C21 1.389(8) . ? C20 C24 1.526(8) . ? C21 C22 1.386(8) . ? C25 C26 1.385(8) . ? C26 C27 1.399(8) . ? C27 C28 1.393(8) . ? C27 C35 1.534(8) . ? C28 C29 1.416(7) . ? C29 C30 1.522(7) . ? C30 C31 1.400(7) . ? C31 C32 1.406(8) . ? C32 C33 1.394(8) . ? C32 C36 1.521(8) . ? C33 C34 1.402(9) . ? C37 F1 1.342(8) . ? C37 F2 1.343(7) . ? C37 F3 1.376(8) . ? C38 F4 1.284(13) . ? C38 F6 1.352(12) . ? C38 F5 1.383(17) . ? C39 Cl1 1.722(9) . ? C39 Cl3 1.748(9) . ? C39 Cl2 1.765(9) . ? 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 N3 134.70(15) . . ? N1 Ag1 N4 149.42(14) . . ? N3 Ag1 N4 71.95(15) . . ? N1 Ag1 Ag2 69.09(10) . . ? N3 Ag1 Ag2 96.63(11) . . ? N4 Ag1 Ag2 96.81(10) . . ? N1 Ag1 Ag1 122.53(10) . 2_776 ? N3 Ag1 Ag1 89.18(12) . 2_776 ? N4 Ag1 Ag1 61.34(10) . 2_776 ? Ag2 Ag1 Ag1 154.44(3) . 2_776 ? N2 Ag2 N5 158.32(14) . . ? N2 Ag2 N6 123.54(16) . . ? N5 Ag2 N6 72.45(15) . . ? N2 Ag2 Ag1 68.88(10) . . ? N5 Ag2 Ag1 93.40(11) . . ? N6 Ag2 Ag1 106.75(13) . . ? N2 Ag2 Ag2 121.58(10) . 2_676 ? N5 Ag2 Ag2 75.70(11) . 2_676 ? N6 Ag2 Ag2 70.89(13) . 2_676 ? Ag1 Ag2 Ag2 169.08(3) . 2_676 ? O2 S1 O1 115.7(4) . . ? O2 S1 O3 115.3(3) . . ? O1 S1 O3 114.9(4) . . ? O2 S1 C37 102.9(4) . . ? O1 S1 C37 100.9(4) . . ? O3 S1 C37 104.3(3) . . ? O6 S2 O5 117.1(6) . . ? O6 S2 O6A 155(2) . . ? O5 S2 O6A 52(2) . . ? O6 S2 O5A 58(2) . . ? O5 S2 O5A 160(2) . . ? O6A S2 O5A 123(3) . . ? O6 S2 O4 116.6(6) . . ? O5 S2 O4 112.2(6) . . ? O6A S2 O4 62(2) . . ? O5A S2 O4 62(2) . . ? O6 S2 O4A 58.4(18) . . ? O5 S2 O4A 67.0(18) . . ? O6A S2 O4A 98(3) . . ? O5A S2 O4A 97(3) . . ? O4 S2 O4A 114.1(19) . . ? O6 S2 C38 102.0(6) . . ? O5 S2 C38 104.2(5) . . ? O6A S2 C38 103(2) . . ? O5A S2 C38 96(2) . . ? O4 S2 C38 101.8(7) . . ? O4A S2 C38 144(2) . . ? C1 N1 C5 117.3(4) . . ? C1 N1 Ag1 119.3(3) . . ? C5 N1 Ag1 123.4(3) . . ? C10 N2 C6 117.2(4) . . ? C10 N2 Ag2 121.1(3) . . ? C6 N2 Ag2 121.3(3) . . ? C17 N3 C13 117.7(4) . . ? C17 N3 Ag1 117.4(3) . . ? C13 N3 Ag1 124.8(3) . . ? C18 N4 C22 118.1(4) . . ? C18 N4 Ag1 114.3(3) . . ? C22 N4 Ag1 125.6(3) . . ? C25 N5 C29 116.8(5) . . ? C25 N5 Ag2 125.6(4) . . ? C29 N5 Ag2 117.4(3) . . ? C34 N6 C30 117.7(5) . . ? C34 N6 Ag2 123.6(4) . . ? C30 N6 Ag2 112.5(3) . . ? N1 C1 C2 122.8(5) . . ? C1 C2 C3 120.7(5) . . ? C2 C3 C4 116.4(5) . . ? C2 C3 C11 121.3(5) . . ? C4 C3 C11 122.3(5) . . ? C5 C4 C3 121.1(5) . . ? N1 C5 C4 121.8(4) . . ? N1 C5 C6 116.5(4) . . ? C4 C5 C6 121.7(4) . . ? N2 C6 C7 121.6(4) . . ? N2 C6 C5 116.9(4) . . ? C7 C6 C5 121.5(4) . . ? C6 C7 C8 120.8(4) . . ? C9 C8 C7 117.0(5) . . ? C9 C8 C12 121.2(5) . . ? C7 C8 C12 121.8(5) . . ? C8 C9 C10 119.4(5) . . ? N2 C10 C9 123.8(4) . . ? N3 C13 C14 123.6(5) . . ? C15 C14 C13 119.4(5) . . ? C14 C15 C16 117.4(5) . . ? C14 C15 C23 121.4(5) . . ? C16 C15 C23 121.2(5) . . ? C15 C16 C17 120.7(5) . . ? N3 C17 C16 121.1(5) . . ? N3 C17 C18 117.4(4) . . ? C16 C17 C18 121.5(4) . . ? N4 C18 C19 120.2(5) . . ? N4 C18 C17 117.4(4) . . ? C19 C18 C17 122.4(5) . . ? C18 C19 C20 121.5(5) . . ? C21 C20 C19 116.7(5) . . ? C21 C20 C24 121.8(6) . . ? C19 C20 C24 121.5(6) . . ? C22 C21 C20 120.1(5) . . ? N4 C22 C21 123.3(5) . . ? N5 C25 C26 124.0(5) . . ? C25 C26 C27 120.1(6) . . ? C28 C27 C26 116.3(5) . . ? C28 C27 C35 122.4(6) . . ? C26 C27 C35 121.4(6) . . ? C27 C28 C29 121.4(5) . . ? N5 C29 C28 121.4(5) . . ? N5 C29 C30 116.1(4) . . ? C28 C29 C30 122.5(4) . . ? N6 C30 C31 121.7(5) . . ? N6 C30 C29 116.9(4) . . ? C31 C30 C29 121.4(4) . . ? C30 C31 C32 120.6(5) . . ? C33 C32 C31 117.0(5) . . ? C33 C32 C36 122.1(6) . . ? C31 C32 C36 120.8(6) . . ? C32 C33 C34 119.1(6) . . ? N6 C34 C33 123.8(6) . . ? F1 C37 F2 106.9(6) . . ? F1 C37 F3 106.4(6) . . ? F2 C37 F3 103.8(6) . . ? F1 C37 S1 113.7(5) . . ? F2 C37 S1 114.5(5) . . ? F3 C37 S1 110.8(6) . . ? F4 C38 F6 105.5(13) . . ? F4 C38 F5 107.3(11) . . ? F6 C38 F5 109.4(12) . . ? F4 C38 S2 115.7(10) . . ? F6 C38 S2 112.2(8) . . ? F5 C38 S2 106.6(11) . . ? Cl1 C39 Cl3 114.0(6) . . ? Cl1 C39 Cl2 111.0(5) . . ? Cl3 C39 Cl2 109.9(5) . . ? 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 N2 75.10(15) . . . . ? N3 Ag1 Ag2 N2 -149.37(14) . . . . ? N4 Ag1 Ag2 N2 -76.84(15) . . . . ? Ag1 Ag1 Ag2 N2 -47.27(11) 2_776 . . . ? N1 Ag1 Ag2 N5 -92.05(15) . . . . ? N3 Ag1 Ag2 N5 43.48(14) . . . . ? N4 Ag1 Ag2 N5 116.00(15) . . . . ? Ag1 Ag1 Ag2 N5 145.58(11) 2_776 . . . ? N1 Ag1 Ag2 N6 -164.74(16) . . . . ? N3 Ag1 Ag2 N6 -29.21(16) . . . . ? N4 Ag1 Ag2 N6 43.31(16) . . . . ? Ag1 Ag1 Ag2 N6 72.89(13) 2_776 . . . ? N1 Ag1 Ag2 Ag2 -88.92(17) . . . 2_676 ? N3 Ag1 Ag2 Ag2 46.61(16) . . . 2_676 ? N4 Ag1 Ag2 Ag2 119.13(17) . . . 2_676 ? Ag1 Ag1 Ag2 Ag2 148.71(12) 2_776 . . 2_676 ? N3 Ag1 N1 C1 34.3(4) . . . . ? N4 Ag1 N1 C1 179.1(3) . . . . ? Ag2 Ag1 N1 C1 112.5(4) . . . . ? Ag1 Ag1 N1 C1 -93.1(4) 2_776 . . . ? N3 Ag1 N1 C5 -147.2(3) . . . . ? N4 Ag1 N1 C5 -2.3(5) . . . . ? Ag2 Ag1 N1 C5 -68.9(3) . . . . ? Ag1 Ag1 N1 C5 85.4(4) 2_776 . . . ? N5 Ag2 N2 C10 148.8(4) . . . . ? N6 Ag2 N2 C10 15.2(4) . . . . ? Ag1 Ag2 N2 C10 111.8(4) . . . . ? Ag2 Ag2 N2 C10 -71.7(4) 2_676 . . . ? N5 Ag2 N2 C6 -37.7(6) . . . . ? N6 Ag2 N2 C6 -171.2(3) . . . . ? Ag1 Ag2 N2 C6 -74.7(3) . . . . ? Ag2 Ag2 N2 C6 101.8(3) 2_676 . . . ? N1 Ag1 N3 C17 156.2(3) . . . . ? N4 Ag1 N3 C17 -5.9(3) . . . . ? Ag2 Ag1 N3 C17 89.1(4) . . . . ? Ag1 Ag1 N3 C17 -65.9(4) 2_776 . . . ? N1 Ag1 N3 C13 -21.6(6) . . . . ? N4 Ag1 N3 C13 176.3(5) . . . . ? Ag2 Ag1 N3 C13 -88.6(5) . . . . ? Ag1 Ag1 N3 C13 116.3(5) 2_776 . . . ? N1 Ag1 N4 C18 -143.7(3) . . . . ? N3 Ag1 N4 C18 10.8(3) . . . . ? Ag2 Ag1 N4 C18 -84.0(3) . . . . ? Ag1 Ag1 N4 C18 110.0(3) 2_776 . . . ? N1 Ag1 N4 C22 19.3(6) . . . . ? N3 Ag1 N4 C22 173.8(4) . . . . ? Ag2 Ag1 N4 C22 79.0(4) . . . . ? Ag1 Ag1 N4 C22 -86.9(4) 2_776 . . . ? N2 Ag2 N5 C25 48.2(6) . . . . ? N6 Ag2 N5 C25 -171.2(5) . . . . ? Ag1 Ag2 N5 C25 82.3(4) . . . . ? Ag2 Ag2 N5 C25 -97.1(4) 2_676 . . . ? N2 Ag2 N5 C29 -137.5(4) . . . . ? N6 Ag2 N5 C29 3.2(3) . . . . ? Ag1 Ag2 N5 C29 -103.3(3) . . . . ? Ag2 Ag2 N5 C29 77.3(3) 2_676 . . . ? N2 Ag2 N6 C34 -2.8(6) . . . . ? N5 Ag2 N6 C34 -166.4(6) . . . . ? Ag1 Ag2 N6 C34 -78.2(5) . . . . ? Ag2 Ag2 N6 C34 113.0(5) 2_676 . . . ? N2 Ag2 N6 C30 148.8(4) . . . . ? N5 Ag2 N6 C30 -14.9(4) . . . . ? Ag1 Ag2 N6 C30 73.4(4) . . . . ? Ag2 Ag2 N6 C30 -95.4(4) 2_676 . . . ? C5 N1 C1 C2 0.1(7) . . . . ? Ag1 N1 C1 C2 178.7(4) . . . . ? N1 C1 C2 C3 -0.6(9) . . . . ? C1 C2 C3 C4 0.1(8) . . . . ? C1 C2 C3 C11 178.5(5) . . . . ? C2 C3 C4 C5 0.9(8) . . . . ? C11 C3 C4 C5 -177.5(5) . . . . ? C1 N1 C5 C4 0.9(7) . . . . ? Ag1 N1 C5 C4 -177.7(3) . . . . ? C1 N1 C5 C6 -178.6(4) . . . . ? Ag1 N1 C5 C6 2.8(5) . . . . ? C3 C4 C5 N1 -1.4(8) . . . . ? C3 C4 C5 C6 178.0(5) . . . . ? C10 N2 C6 C7 2.4(7) . . . . ? Ag2 N2 C6 C7 -171.3(4) . . . . ? C10 N2 C6 C5 -177.1(4) . . . . ? Ag2 N2 C6 C5 9.2(5) . . . . ? N1 C5 C6 N2 49.6(6) . . . . ? C4 C5 C6 N2 -129.9(5) . . . . ? N1 C5 C6 C7 -129.9(5) . . . . ? C4 C5 C6 C7 50.6(7) . . . . ? N2 C6 C7 C8 -2.5(7) . . . . ? C5 C6 C7 C8 177.0(4) . . . . ? C6 C7 C8 C9 0.0(8) . . . . ? C6 C7 C8 C12 179.7(5) . . . . ? C7 C8 C9 C10 2.4(8) . . . . ? C12 C8 C9 C10 -177.4(5) . . . . ? C6 N2 C10 C9 0.0(7) . . . . ? Ag2 N2 C10 C9 173.8(4) . . . . ? C8 C9 C10 N2 -2.5(8) . . . . ? C17 N3 C13 C14 -0.2(9) . . . . ? Ag1 N3 C13 C14 177.6(5) . . . . ? N3 C13 C14 C15 1.7(10) . . . . ? C13 C14 C15 C16 -1.4(9) . . . . ? C13 C14 C15 C23 179.6(6) . . . . ? C14 C15 C16 C17 -0.3(9) . . . . ? C23 C15 C16 C17 178.8(6) . . . . ? C13 N3 C17 C16 -1.6(8) . . . . ? Ag1 N3 C17 C16 -179.5(4) . . . . ? C13 N3 C17 C18 178.7(5) . . . . ? Ag1 N3 C17 C18 0.7(6) . . . . ? C15 C16 C17 N3 1.8(8) . . . . ? C15 C16 C17 C18 -178.4(5) . . . . ? C22 N4 C18 C19 -0.6(7) . . . . ? Ag1 N4 C18 C19 163.8(4) . . . . ? C22 N4 C18 C17 -178.8(4) . . . . ? Ag1 N4 C18 C17 -14.4(5) . . . . ? N3 C17 C18 N4 9.5(7) . . . . ? C16 C17 C18 N4 -170.2(5) . . . . ? N3 C17 C18 C19 -168.6(5) . . . . ? C16 C17 C18 C19 11.7(8) . . . . ? N4 C18 C19 C20 0.0(8) . . . . ? C17 C18 C19 C20 178.0(5) . . . . ? C18 C19 C20 C21 -0.5(9) . . . . ? C18 C19 C20 C24 179.8(6) . . . . ? C19 C20 C21 C22 1.7(9) . . . . ? C24 C20 C21 C22 -178.6(6) . . . . ? C18 N4 C22 C21 1.9(8) . . . . ? Ag1 N4 C22 C21 -160.5(4) . . . . ? C20 C21 C22 N4 -2.5(9) . . . . ? C29 N5 C25 C26 0.1(8) . . . . ? Ag2 N5 C25 C26 174.5(5) . . . . ? N5 C25 C26 C27 -1.9(10) . . . . ? C25 C26 C27 C28 2.2(9) . . . . ? C25 C26 C27 C35 -177.9(6) . . . . ? C26 C27 C28 C29 -1.0(8) . . . . ? C35 C27 C28 C29 179.1(5) . . . . ? C25 N5 C29 C28 1.2(7) . . . . ? Ag2 N5 C29 C28 -173.7(4) . . . . ? C25 N5 C29 C30 -177.3(4) . . . . ? Ag2 N5 C29 C30 7.9(5) . . . . ? C27 C28 C29 N5 -0.7(8) . . . . ? C27 C28 C29 C30 177.6(5) . . . . ? C34 N6 C30 C31 -1.2(8) . . . . ? Ag2 N6 C30 C31 -154.6(4) . . . . ? C34 N6 C30 C29 177.7(5) . . . . ? Ag2 N6 C30 C29 24.3(6) . . . . ? N5 C29 C30 N6 -22.4(7) . . . . ? C28 C29 C30 N6 159.2(5) . . . . ? N5 C29 C30 C31 156.5(5) . . . . ? C28 C29 C30 C31 -21.9(7) . . . . ? N6 C30 C31 C32 1.4(8) . . . . ? C29 C30 C31 C32 -177.4(5) . . . . ? C30 C31 C32 C33 0.5(8) . . . . ? C30 C31 C32 C36 178.4(6) . . . . ? C31 C32 C33 C34 -2.5(9) . . . . ? C36 C32 C33 C34 179.6(6) . . . . ? C30 N6 C34 C33 -0.9(10) . . . . ? Ag2 N6 C34 C33 149.3(5) . . . . ? C32 C33 C34 N6 2.8(11) . . . . ? O2 S1 C37 F1 56.6(6) . . . . ? O1 S1 C37 F1 -63.2(6) . . . . ? O3 S1 C37 F1 177.4(5) . . . . ? O2 S1 C37 F2 179.9(6) . . . . ? O1 S1 C37 F2 60.1(6) . . . . ? O3 S1 C37 F2 -59.3(6) . . . . ? O2 S1 C37 F3 -63.1(6) . . . . ? O1 S1 C37 F3 177.1(5) . . . . ? O3 S1 C37 F3 57.7(6) . . . . ? O6 S2 C38 F4 -179.1(12) . . . . ? O5 S2 C38 F4 58.5(14) . . . . ? O6A S2 C38 F4 5(3) . . . . ? O5A S2 C38 F4 -121(3) . . . . ? O4 S2 C38 F4 -58.3(14) . . . . ? O4A S2 C38 F4 129(3) . . . . ? O6 S2 C38 F6 -58.1(13) . . . . ? O5 S2 C38 F6 179.6(11) . . . . ? O6A S2 C38 F6 126(3) . . . . ? O5A S2 C38 F6 0(3) . . . . ? O4 S2 C38 F6 62.7(13) . . . . ? O4A S2 C38 F6 -110(3) . . . . ? O6 S2 C38 F5 61.7(10) . . . . ? O5 S2 C38 F5 -60.7(10) . . . . ? O6A S2 C38 F5 -114(3) . . . . ? O5A S2 C38 F5 120(3) . . . . ? O4 S2 C38 F5 -177.5(9) . . . . ? O4A S2 C38 F5 10(3) . . . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 24.71 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 0.595 _refine_diff_density_min -0.581 _refine_diff_density_rms 0.075 #===END