# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2003 data_global _publ_contact_author_email CEDC34@ZSU.EDU.CN _publ_contact_author_name 'Prof Bei-Sheng Kang' _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Bei-Sheng Kang' 'Yue-Peng Cai' 'Chun-Long Chen' 'Cheng-yong Su' ; An-Wu Xu ; 'Hua-Xin Zhang' data_07011m _database_code_CSD 200968 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H14 Ag F3 N O2 S' _chemical_formula_weight 437.20 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 11.888(6) _cell_length_b 7.870(4) _cell_length_c 17.378(9) _cell_angle_alpha 90.00 _cell_angle_beta 100.736(9) _cell_angle_gamma 90.00 _cell_volume 1597.4(14) _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 plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.818 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 868 _exptl_absorpt_coefficient_mu 1.430 _exptl_absorpt_correction_type ? _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9516 _diffrn_reflns_av_R_equivalents 0.0267 _diffrn_reflns_av_sigmaI/netI 0.0299 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 27.10 _reflns_number_total 3472 _reflns_number_gt 2666 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0655P)^2^+2.1002P] 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 3472 _refine_ls_number_parameters 217 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0574 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.1295 _refine_ls_wR_factor_gt 0.1176 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _refine_ls_shift/su_max 0.059 _refine_ls_shift/su_mean 0.009 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 0.83005(3) 0.04008(5) 0.21578(2) 0.05812(16) Uani 1 1 d . . . S1 S 0.66268(9) 0.24011(13) 0.23453(6) 0.0439(2) Uani 1 1 d . . . F1 F 1.2371(5) 0.1954(12) 0.1733(4) 0.211(4) Uani 1 1 d . . . F2 F 1.1650(5) 0.3914(6) 0.2343(6) 0.186(3) Uani 1 1 d . . . F3 F 1.2433(4) 0.1937(9) 0.2897(3) 0.150(2) Uani 1 1 d . . . O1 O 1.0000(3) 0.1859(6) 0.2574(2) 0.0787(11) Uani 1 1 d . . . O2 O 1.0439(4) 0.0246(6) 0.1626(3) 0.0916(14) Uani 1 1 d . . . N1 N 0.7453(3) 0.1195(5) 0.08978(19) 0.0495(8) Uani 1 1 d . . . C1 C 0.7942(5) 0.0779(7) 0.0298(3) 0.0641(13) Uani 1 1 d . . . H1A H 0.8681 0.0343 0.0403 0.077 Uiso 1 1 calc R . . C2 C 0.7400(6) 0.0965(9) -0.0483(3) 0.0782(16) Uani 1 1 d . . . H2A H 0.7782 0.0683 -0.0887 0.094 Uiso 1 1 calc R . . C3 C 0.6334(6) 0.1549(8) -0.0643(3) 0.0733(15) Uani 1 1 d . . . H3A H 0.5961 0.1640 -0.1162 0.088 Uiso 1 1 calc R . . C4 C 0.5759(4) 0.2035(6) -0.0036(3) 0.0575(11) Uani 1 1 d . . . C5 C 0.4634(5) 0.2676(8) -0.0166(3) 0.0729(15) Uani 1 1 d . . . H5A H 0.4226 0.2759 -0.0676 0.087 Uiso 1 1 calc R . . C6 C 0.4142(5) 0.3169(9) 0.0430(4) 0.0774(16) Uani 1 1 d . . . H6A H 0.3392 0.3564 0.0332 0.093 Uiso 1 1 calc R . . C7 C 0.4759(4) 0.3092(7) 0.1211(3) 0.0611(12) Uani 1 1 d . . . H7A H 0.4425 0.3493 0.1620 0.073 Uiso 1 1 calc R . . C8 C 0.5839(3) 0.2433(5) 0.1366(2) 0.0458(9) Uani 1 1 d . . . C9 C 0.6374(4) 0.1859(5) 0.0745(2) 0.0458(9) Uani 1 1 d . . . C10 C 0.5683(4) 0.1290(7) 0.2894(3) 0.0598(12) Uani 1 1 d . . . H10A H 0.4993 0.1950 0.2892 0.072 Uiso 1 1 calc R . . H10B H 0.5465 0.0196 0.2656 0.072 Uiso 1 1 calc R . . C11 C 0.6318(5) 0.1049(8) 0.3726(3) 0.0695(14) Uani 1 1 d . . . H11A H 0.6550 0.2151 0.3950 0.083 Uiso 1 1 calc R . . H11B H 0.7005 0.0390 0.3718 0.083 Uiso 1 1 calc R . . C12 C 0.5596(8) 0.0145(10) 0.4245(4) 0.105(3) Uani 1 1 d . . . H12A H 0.5321 -0.0959 0.4027 0.127 Uiso 1 1 calc R . . C13 C 0.5947(12) 0.0059(18) 0.4997(7) 0.080(4) Uani 0.50 1 d P . . H13A H 0.6595 0.0749 0.5255 0.097 Uiso 0.50 1 calc PR . . C13' C 0.4820(12) 0.0939(16) 0.4507(7) 0.083(4) Uani 0.50 1 d P . . H13B H 0.4770 0.2180 0.4465 0.099 Uiso 0.50 1 calc PR . . C14 C 1.1774(6) 0.2253(8) 0.2220(5) 0.0884(19) Uani 1 1 d . . . C15 C 1.0637(4) 0.1347(7) 0.2128(3) 0.0626(12) 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 0.0584(2) 0.0616(3) 0.0543(2) 0.00888(16) 0.01026(16) 0.00952(16) S1 0.0466(5) 0.0459(6) 0.0416(5) -0.0012(4) 0.0145(4) -0.0024(4) F1 0.151(5) 0.320(10) 0.196(6) -0.124(7) 0.121(5) -0.132(6) F2 0.113(4) 0.067(3) 0.376(10) 0.001(5) 0.038(5) -0.024(3) F3 0.076(3) 0.201(6) 0.157(4) -0.061(4) -0.022(3) 0.016(3) O1 0.072(2) 0.093(3) 0.073(2) -0.013(2) 0.0173(19) -0.020(2) O2 0.077(3) 0.083(3) 0.113(4) -0.035(3) 0.014(2) -0.012(2) N1 0.058(2) 0.051(2) 0.0408(17) 0.0006(16) 0.0129(15) 0.0023(17) C1 0.078(3) 0.068(3) 0.052(3) 0.001(2) 0.025(2) 0.008(3) C2 0.108(5) 0.088(4) 0.043(3) -0.003(3) 0.026(3) 0.003(4) C3 0.098(4) 0.081(4) 0.040(2) -0.001(2) 0.009(2) -0.011(3) C4 0.068(3) 0.056(3) 0.045(2) 0.006(2) 0.000(2) -0.012(2) C5 0.070(3) 0.079(4) 0.061(3) 0.013(3) -0.012(3) -0.009(3) C6 0.053(3) 0.082(4) 0.090(4) 0.010(3) -0.006(3) 0.005(3) C7 0.054(3) 0.065(3) 0.064(3) -0.001(2) 0.009(2) 0.003(2) C8 0.046(2) 0.045(2) 0.047(2) -0.0001(18) 0.0083(17) -0.0045(18) C9 0.053(2) 0.041(2) 0.044(2) 0.0050(17) 0.0091(17) -0.0073(18) C10 0.064(3) 0.062(3) 0.060(3) -0.002(2) 0.027(2) -0.011(2) C11 0.098(4) 0.067(3) 0.050(3) 0.002(2) 0.029(3) -0.014(3) C12 0.164(8) 0.091(5) 0.078(4) -0.011(4) 0.066(5) -0.049(5) C13 0.101(9) 0.096(9) 0.049(6) 0.006(5) 0.025(6) -0.032(7) C13' 0.113(10) 0.069(7) 0.085(8) -0.002(6) 0.068(8) -0.012(7) C14 0.069(4) 0.067(4) 0.125(6) -0.009(4) 0.007(4) -0.005(3) C15 0.061(3) 0.055(3) 0.068(3) 0.008(3) 0.001(2) -0.002(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 O1 2.319(4) . ? Ag1 N1 2.319(4) . ? Ag1 S1 2.5097(16) 2_645 ? Ag1 S1 2.6048(14) . ? S1 C8 1.784(4) . ? S1 C10 1.826(5) . ? S1 Ag1 2.5097(16) 2_655 ? F1 C14 1.225(8) . ? F2 C14 1.337(8) . ? F3 C14 1.310(8) . ? O1 C15 1.247(7) . ? O2 C15 1.220(7) . ? N1 C1 1.325(6) . ? N1 C9 1.364(6) . ? C1 C2 1.398(8) . ? C1 H1A 0.9300 . ? C2 C3 1.328(9) . ? C2 H2A 0.9300 . ? C3 C4 1.413(8) . ? C3 H3A 0.9300 . ? C4 C5 1.407(8) . ? C4 C9 1.422(6) . ? C5 C6 1.339(8) . ? C5 H5A 0.9300 . ? C6 C7 1.418(7) . ? C6 H6A 0.9300 . ? C7 C8 1.365(6) . ? C7 H7A 0.9300 . ? C8 C9 1.424(6) . ? C10 C11 1.512(7) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.532(8) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13' 1.266(14) . ? C12 C13 1.297(14) . ? C12 H12A 0.9800 . ? C13 C13' 1.577(15) 3_656 ? C13 C13' 1.60(2) . ? C13 H13A 0.9800 . ? C13' C13 1.577(15) 3_656 ? C13' H13B 0.9800 . ? C14 C15 1.510(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 O1 Ag1 N1 111.17(14) . . ? O1 Ag1 S1 112.72(12) . 2_645 ? N1 Ag1 S1 124.00(10) . 2_645 ? O1 Ag1 S1 107.65(12) . . ? N1 Ag1 S1 75.38(9) . . ? S1 Ag1 S1 120.24(3) 2_645 . ? C8 S1 C10 104.0(2) . . ? C8 S1 Ag1 107.07(15) . 2_655 ? C10 S1 Ag1 104.82(17) . 2_655 ? C8 S1 Ag1 99.57(14) . . ? C10 S1 Ag1 109.53(18) . . ? Ag1 S1 Ag1 129.30(5) 2_655 . ? C15 O1 Ag1 103.9(3) . . ? C1 N1 C9 118.4(4) . . ? C1 N1 Ag1 119.9(3) . . ? C9 N1 Ag1 121.0(3) . . ? N1 C1 C2 123.2(5) . . ? N1 C1 H1A 118.4 . . ? C2 C1 H1A 118.4 . . ? C3 C2 C1 119.2(5) . . ? C3 C2 H2A 120.4 . . ? C1 C2 H2A 120.4 . . ? C2 C3 C4 120.8(5) . . ? C2 C3 H3A 119.6 . . ? C4 C3 H3A 119.6 . . ? C5 C4 C3 123.6(5) . . ? C5 C4 C9 119.6(5) . . ? C3 C4 C9 116.8(5) . . ? C6 C5 C4 121.2(5) . . ? C6 C5 H5A 119.4 . . ? C4 C5 H5A 119.4 . . ? C5 C6 C7 120.4(5) . . ? C5 C6 H6A 119.8 . . ? C7 C6 H6A 119.8 . . ? C8 C7 C6 120.3(5) . . ? C8 C7 H7A 119.9 . . ? C6 C7 H7A 119.9 . . ? C7 C8 C9 120.6(4) . . ? C7 C8 S1 120.0(3) . . ? C9 C8 S1 119.3(3) . . ? N1 C9 C8 120.6(4) . . ? N1 C9 C4 121.4(4) . . ? C8 C9 C4 117.9(4) . . ? C11 C10 S1 108.3(3) . . ? C11 C10 H10A 110.0 . . ? S1 C10 H10A 110.0 . . ? C11 C10 H10B 110.1 . . ? S1 C10 H10B 110.0 . . ? H10A C10 H10B 108.4 . . ? C10 C11 C12 112.7(5) . . ? C10 C11 H11A 109.0 . . ? C12 C11 H11A 109.1 . . ? C10 C11 H11B 109.0 . . ? C12 C11 H11B 109.0 . . ? H11A C11 H11B 107.8 . . ? C13' C12 C13 77.5(10) . . ? C13' C12 C11 120.5(8) . . ? C13 C12 C11 120.5(9) . . ? C13' C12 H12A 111.4 . . ? C13 C12 H12A 111.4 . . ? C11 C12 H12A 111.4 . . ? C12 C13 C13' 117.7(12) . 3_656 ? C12 C13 C13' 50.4(7) . . ? C13' C13 C13' 89.6(10) 3_656 . ? C12 C13 H13A 120.7 . . ? C13' C13 H13A 120.7 3_656 . ? C13' C13 H13A 120.7 . . ? C12 C13' C13 119.0(11) . 3_656 ? C12 C13' C13 52.1(8) . . ? C13 C13' C13 90.4(10) 3_656 . ? C12 C13' H13B 120.2 . . ? C13 C13' H13B 120.2 3_656 . ? C13 C13' H13B 120.2 . . ? F1 C14 F3 105.0(7) . . ? F1 C14 F2 113.1(8) . . ? F3 C14 F2 96.2(7) . . ? F1 C14 C15 117.3(6) . . ? F3 C14 C15 112.3(6) . . ? F2 C14 C15 110.9(6) . . ? O2 C15 O1 127.9(5) . . ? O2 C15 C14 117.5(6) . . ? O1 C15 C14 114.6(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 O1 Ag1 S1 C8 123.01(17) . . . . ? N1 Ag1 S1 C8 15.03(17) . . . . ? S1 Ag1 S1 C8 -106.09(14) 2_645 . . . ? O1 Ag1 S1 C10 -128.4(2) . . . . ? N1 Ag1 S1 C10 123.7(2) . . . . ? S1 Ag1 S1 C10 2.53(17) 2_645 . . . ? O1 Ag1 S1 Ag1 1.50(12) . . . 2_655 ? N1 Ag1 S1 Ag1 -106.48(11) . . . 2_655 ? S1 Ag1 S1 Ag1 132.40(7) 2_645 . . 2_655 ? N1 Ag1 O1 C15 -65.2(4) . . . . ? S1 Ag1 O1 C15 79.1(3) 2_645 . . . ? S1 Ag1 O1 C15 -146.0(3) . . . . ? O1 Ag1 N1 C1 68.4(4) . . . . ? S1 Ag1 N1 C1 -71.1(4) 2_645 . . . ? S1 Ag1 N1 C1 172.0(4) . . . . ? O1 Ag1 N1 C9 -121.5(3) . . . . ? S1 Ag1 N1 C9 99.0(3) 2_645 . . . ? S1 Ag1 N1 C9 -17.9(3) . . . . ? C9 N1 C1 C2 -1.0(8) . . . . ? Ag1 N1 C1 C2 169.4(5) . . . . ? N1 C1 C2 C3 -1.6(10) . . . . ? C1 C2 C3 C4 2.1(10) . . . . ? C2 C3 C4 C5 179.4(6) . . . . ? C2 C3 C4 C9 -0.3(8) . . . . ? C3 C4 C5 C6 -177.8(6) . . . . ? C9 C4 C5 C6 1.9(8) . . . . ? C4 C5 C6 C7 1.5(9) . . . . ? C5 C6 C7 C8 -3.4(9) . . . . ? C6 C7 C8 C9 1.8(7) . . . . ? C6 C7 C8 S1 178.0(4) . . . . ? C10 S1 C8 C7 54.9(4) . . . . ? Ag1 S1 C8 C7 -55.7(4) 2_655 . . . ? Ag1 S1 C8 C7 167.9(4) . . . . ? C10 S1 C8 C9 -128.8(4) . . . . ? Ag1 S1 C8 C9 120.6(3) 2_655 . . . ? Ag1 S1 C8 C9 -15.8(3) . . . . ? C1 N1 C9 C8 -175.7(4) . . . . ? Ag1 N1 C9 C8 14.0(5) . . . . ? C1 N1 C9 C4 2.9(7) . . . . ? Ag1 N1 C9 C4 -167.3(3) . . . . ? C7 C8 C9 N1 -179.8(4) . . . . ? S1 C8 C9 N1 3.9(5) . . . . ? C7 C8 C9 C4 1.5(6) . . . . ? S1 C8 C9 C4 -174.7(3) . . . . ? C5 C4 C9 N1 178.0(4) . . . . ? C3 C4 C9 N1 -2.3(7) . . . . ? C5 C4 C9 C8 -3.4(7) . . . . ? C3 C4 C9 C8 176.4(4) . . . . ? C8 S1 C10 C11 174.8(4) . . . . ? Ag1 S1 C10 C11 -72.9(4) 2_655 . . . ? Ag1 S1 C10 C11 69.2(4) . . . . ? S1 C10 C11 C12 179.2(5) . . . . ? C10 C11 C12 C13' -76.7(11) . . . . ? C10 C11 C12 C13 -169.9(10) . . . . ? C13' C12 C13 C13' 63.6(14) . . . 3_656 ? C11 C12 C13 C13' -178.1(10) . . . 3_656 ? C11 C12 C13 C13' 118.3(10) . . . . ? C13 C12 C13' C13 -65.0(14) . . . 3_656 ? C11 C12 C13' C13 176.8(9) . . . 3_656 ? C11 C12 C13' C13 -118.2(11) . . . . ? C13' C13 C13' C12 -127.5(11) 3_656 . . . ? C12 C13 C13' C13 127.5(11) . . . 3_656 ? C13' C13 C13' C13 0.0 3_656 . . 3_656 ? Ag1 O1 C15 O2 -4.6(7) . . . . ? Ag1 O1 C15 C14 173.8(4) . . . . ? F1 C14 C15 O2 7.6(10) . . . . ? F3 C14 C15 O2 -114.1(7) . . . . ? F2 C14 C15 O2 139.6(7) . . . . ? F1 C14 C15 O1 -171.0(8) . . . . ? F3 C14 C15 O1 67.3(7) . . . . ? F2 C14 C15 O1 -39.0(9) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.718 _refine_diff_density_min -0.837 _refine_diff_density_rms 0.088