data_fettel _audit_creation_method JANA2000 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ag16 As4 Hg S15 Sb0' _chemical_formula_weight 2707.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ag' 'Ag' -0.8971 1.1015 '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' 'As' 'As' 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Hg' 'Hg' -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sb' 'Sb' -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C2' _symmetry_space_group_name_Hall 'C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 26.0388(10) _cell_length_b 15.0651(8) _cell_length_c 15.5361(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.480(10) _cell_angle_gamma 90.00 _cell_volume 6094.2(5) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.095 _exptl_crystal_size_mid 0.088 _exptl_crystal_size_min 0.012 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.901 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9632 _exptl_absorpt_coefficient_mu 20.376 _exptl_absorpt_correction_type 'gaussian' _exptl_absorpt_correction_T_min 0.100 _exptl_absorpt_correction_T_max 0.150 _exptl_absorpt_process_details 'Oxford Diffraction 2006' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 ? _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 73858 _diffrn_reflns_av_R_equivalents 0.0673 _diffrn_reflns_av_sigmaI/netI 0.0612 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.77 _diffrn_reflns_theta_max 34.76 _reflns_number_total 17447 _reflns_number_gt 7143 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'JANA2000 (Petricek et al. 2000)' _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^)+(0.0654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'noref' _refine_ls_hydrogen_treatment 'noref' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.04(18) _refine_ls_number_reflns 17447 _refine_ls_number_parameters 657 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0759 _refine_ls_R_factor_gt 0.0656 _refine_ls_wR_factor_ref 0.0574 _refine_ls_wR_factor_gt 0.0552 _refine_ls_goodness_of_fit_ref 0.888 _refine_ls_restrained_S_all 0.882 _refine_ls_shift/su_max 0.025 _refine_ls_shift/su_mean 0.011 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 Hg1 Hg 0.12317(6) 0.10984(8) 0.50144(9) 0.0360(2) Uani 1 1 d . . . Hg2 Hg 0.13061(5) 0.61547(9) 0.50050(9) 0.0378(3) Uani 1 1 d . . . Ag1 Ag 0.27957(9) 0.84121(12) 0.91489(13) 0.0306(5) Uani 1 1 d . . . Ag2 Ag 0.07789(10) 0.47081(13) 0.08659(16) 0.0352(6) Uani 1 1 d . . . Ag3 Ag 0.04811(9) 0.62501(13) -0.09571(14) 0.0313(5) Uani 1 1 d . . . Ag4 Ag -0.02874(9) 0.38912(11) 0.08977(13) 0.0285(5) Uani 1 1 d . . . Ag5 Ag -0.03271(9) -0.11261(12) 0.09023(14) 0.0336(6) Uani 1 1 d . . . Ag6 Ag 0.07739(10) -0.01992(13) 0.08676(17) 0.0354(6) Uani 1 1 d . . . Ag7 Ag 0.04708(9) 0.12341(13) 0.90505(14) 0.0327(5) Uani 1 1 d . . . Ag8 Ag 0.16697(10) 0.25031(13) 0.91090(15) 0.0342(6) Uani 1 1 d . . . Ag9 Ag 0.20506(8) 0.10171(12) 0.09802(13) 0.0289(5) Uani 1 1 d . . . Ag10 Ag 0.28168(9) 0.32952(13) 0.91173(14) 0.0346(6) Uani 1 1 d . . . Ag11 Ag 0.17853(10) 0.75101(14) 0.91244(16) 0.0365(6) Uani 1 1 d . . . Ag12 Ag 0.20053(9) 0.61583(13) 0.09373(14) 0.0331(5) Uani 1 1 d . . . Ag13 Ag 0.12915(9) -0.12341(13) 0.71149(14) 0.0332(5) Uani 1 1 d . . . Ag14 Ag 0.11719(8) 0.63141(12) 0.30245(14) 0.0314(5) Uani 1 1 d . . . Ag15 Ag 0.01752(9) 0.73310(12) 0.30821(14) 0.0316(5) Uani 1 1 d . . . Ag16 Ag 0.01463(9) 0.23241(12) 0.29599(14) 0.0315(5) Uani 1 1 d . . . Ag17 Ag 0.13129(10) 0.37921(14) 0.70700(15) 0.0341(6) Uani 1 1 d . . . Ag18 Ag 0.23559(10) 0.48812(12) 0.69786(16) 0.0347(6) Uani 1 1 d . . . Ag19 Ag 0.11999(9) 0.13511(12) 0.30838(14) 0.0334(5) Uani 1 1 d . . . Ag20 Ag 0.0000 0.75531(12) 0.5000 0.0359(9) Uani 1 2 d S . . Ag21 Ag 0.13654(8) 0.07920(12) 0.69004(13) 0.0254(5) Uani 1 1 d . . . Ag22 Ag 0.18308(8) 0.29891(12) 0.50059(13) 0.0275(5) Uani 1 1 d . . . Ag23 Ag 0.13807(10) 0.58101(14) 0.69459(15) 0.0377(6) Uani 1 1 d . . . Ag24 Ag 0.11439(9) 0.33152(13) 0.29904(15) 0.0344(5) Uani 1 1 d . . . Ag25 Ag 0.17871(9) 0.80621(13) 0.49757(14) 0.0354(6) Uani 1 1 d . . . Ag26 Ag 0.23446(10) -0.01131(12) 0.69513(16) 0.0355(6) Uani 1 1 d . . . Ag27 Ag 0.06950(9) -0.08011(13) 0.50210(14) 0.0324(5) Uani 1 1 d . . . Ag28 Ag 0.11639(9) 0.83861(13) 0.29385(13) 0.0288(5) Uani 1 1 d . . . Ag29 Ag 0.24814(8) 0.14561(12) 0.50095(13) 0.0336(5) Uani 1 1 d . . . Ag30 Ag 0.0000 0.29311(12) 0.5000 0.0361(8) Uani 1 2 d S . . Ag31 Ag 0.24920(10) 0.45410(16) 0.50182(16) 0.0342(6) Uani 1 1 d . . . Ag32 Ag 0.0000 0.10021(19) 0.5000 0.0378(8) Uani 1 2 d S . . Ag33 Ag 0.07287(9) 0.42451(14) 0.50113(14) 0.0338(6) Uani 1 1 d . . . Ag34 Ag 0.0000 0.56041(12) 0.5000 0.0327(9) Uani 1 2 d S . . As1 As 0.08507(11) 0.23071(14) 0.07279(16) 0.0215(6) Uani 1 1 d . . . As2 As 0.08052(12) 0.73071(16) 0.07368(17) 0.0252(7) Uani 1 1 d . . . As3 As 0.16685(10) 0.49132(12) 0.92887(17) 0.0246(9) Uani 0.725(2) 1 d P . . Sb3 Sb 0.16685(10) 0.49132(12) 0.92887(17) 0.0246(9) Uani 0.275(2) 1 d P . . As4 As 0.16915(11) -0.00671(13) 0.92679(17) 0.0227(9) Uani 0.841(3) 1 d P . . Sb4 Sb 0.16915(11) -0.00671(13) 0.92679(17) 0.0227(9) Uani 0.159(3) 1 d P . . As5 As 0.24870(11) 0.73812(14) 0.28492(16) 0.0209(6) Uani 1 1 d . . . As6 As 0.00017(10) 0.47742(13) 0.28575(16) 0.0221(8) Uani 0.789(3) 1 d P . . Sb6 Sb 0.00017(10) 0.47742(13) 0.28575(16) 0.0221(8) Uani 0.211(3) 1 d P . . As7 As 0.00117(10) -0.01881(13) 0.71472(17) 0.0222(9) Uani 0.838(2) 1 d P . . Sb7 Sb 0.00117(10) -0.01881(13) 0.71472(17) 0.0222(9) Uani 0.162(2) 1 d P . . As8 As 0.25063(11) 0.23852(15) 0.28472(18) 0.0251(7) Uani 1 1 d . . . S1 S 0.0064(3) 0.7478(4) 0.1518(5) 0.0279(17) Uani 1 1 d . . . S2 S 0.1173(2) 0.1155(4) 0.1524(4) 0.0243(15) Uani 1 1 d . . . S3 S 0.2429(3) 0.4715(4) 0.8579(4) 0.0247(16) Uani 1 1 d . . . S4 S 0.1350(2) 0.6087(3) 0.8548(4) 0.0181(12) Uani 1 1 d . . . S5 S 0.0105(3) 0.2481(3) 0.1395(4) 0.0228(16) Uani 1 1 d . . . S6 S 0.1257(3) -0.1116(3) 0.8734(4) 0.0231(14) Uani 1 1 d . . . S7 S 0.1204(3) 0.3828(4) 0.8622(4) 0.0239(14) Uani 1 1 d . . . S8 S 0.1226(3) 0.8454(3) 0.1288(4) 0.0218(15) Uani 1 1 d . . . S9 S 0.1128(3) 0.6157(4) 0.1467(4) 0.0278(17) Uani 1 1 d . . . S10 S 0.1259(3) 0.3399(4) 0.1333(4) 0.0263(16) Uani 1 1 d . . . S11 S 0.2412(3) -0.0222(4) 0.8568(5) 0.0251(16) Uani 1 1 d . . . S12 S 0.2541(2) 0.7060(4) -0.0035(4) 0.0268(17) Uani 1 1 d . . . S13 S 0.1316(3) 0.1011(3) 0.8502(4) 0.0226(15) Uani 1 1 d . . . S14 S 0.0000 0.5194(5) 0.0000 0.026(2) Uani 1 2 d S . . S15 S 0.0000 0.0196(5) 0.0000 0.0225(19) Uani 1 2 d S . . S16 S 0.2131(3) 0.8538(4) 0.3592(4) 0.0234(15) Uani 1 1 d . . . S17 S 0.0752(3) -0.0205(3) 0.3541(4) 0.0254(17) Uani 1 1 d . . . S18 S 0.0859(3) 0.7411(3) 0.4349(4) 0.0206(15) Uani 1 1 d . . . S19 S 0.0829(2) 0.2334(3) 0.4367(4) 0.0185(13) Uani 1 1 d . . . S20 S 0.1664(3) -0.0215(3) 0.5604(4) 0.0221(15) Uani 1 1 d . . . S21 S 0.2128(2) 0.6207(4) 0.3507(4) 0.0190(12) Uani 1 1 d . . . S22 S 0.0739(3) 0.4778(4) 0.3517(4) 0.0240(16) Uani 1 1 d . . . S23 S 0.0438(3) -0.1278(4) 0.6518(4) 0.0272(16) Uani 1 1 d . . . S24 S -0.0379(3) 0.3667(3) 0.3496(4) 0.0219(15) Uani 1 1 d . . . S25 S -0.0367(3) 0.5928(3) 0.3544(4) 0.0255(15) Uani 1 1 d . . . S26 S 0.1744(3) 0.2443(3) 0.6455(4) 0.0220(14) Uani 1 1 d . . . S27 S 0.2113(3) 0.3538(4) 0.3565(4) 0.0239(16) Uani 1 1 d . . . S28 S 0.2859(2) 0.6229(4) 0.6494(4) 0.0203(14) Uani 1 1 d . . . S29 S -0.0342(3) 0.0945(3) 0.3608(4) 0.0293(17) Uani 1 1 d . . . S30 S 0.1696(2) 0.7348(3) 0.6456(4) 0.0175(13) Uani 1 1 d . . . S31 S 0.1612(3) 0.4833(3) 0.5620(4) 0.0232(16) 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 Hg1 0.0358(6) 0.0325(5) 0.0397(6) 0.0005(3) 0.0010(5) -0.0007(4) Hg2 0.0356(8) 0.0367(5) 0.0413(6) -0.0002(4) 0.0005(5) 0.0022(5) Ag1 0.0288(14) 0.0302(10) 0.0329(11) 0.0010(7) 0.0003(10) 0.0015(9) Ag2 0.0325(15) 0.0342(10) 0.0390(15) -0.0008(8) 0.0007(12) -0.0002(9) Ag3 0.0301(13) 0.0300(9) 0.0339(11) 0.0000(7) -0.0002(10) -0.0007(9) Ag4 0.0275(14) 0.0249(9) 0.0329(12) 0.0009(7) 0.0010(10) 0.0003(8) Ag5 0.0351(15) 0.0296(9) 0.0362(12) 0.0000(7) 0.0033(11) -0.0018(9) Ag6 0.0324(15) 0.0363(10) 0.0377(14) 0.0003(8) -0.0002(11) 0.0014(9) Ag7 0.0300(13) 0.0313(9) 0.0369(11) -0.0006(8) 0.0008(10) -0.0008(9) Ag8 0.0351(16) 0.0326(10) 0.0348(12) -0.0001(8) 0.0016(11) -0.0013(10) Ag9 0.0289(13) 0.0278(10) 0.0301(11) 0.0003(7) 0.0009(10) -0.0006(9) Ag10 0.0320(15) 0.0343(11) 0.0373(13) 0.0007(8) 0.0009(11) 0.0021(10) Ag11 0.0372(16) 0.0343(10) 0.0379(13) 0.0002(8) 0.0009(12) -0.0009(10) Ag12 0.0329(14) 0.0339(10) 0.0323(11) 0.0003(7) 0.0000(10) -0.0003(9) Ag13 0.0309(14) 0.0326(10) 0.0362(12) -0.0003(8) 0.0000(10) 0.0004(9) Ag14 0.0281(13) 0.0292(9) 0.0369(11) 0.0023(7) -0.0001(10) 0.0032(8) Ag15 0.0279(14) 0.0318(9) 0.0352(12) 0.0006(8) 0.0013(11) -0.0012(9) Ag16 0.0289(14) 0.0291(9) 0.0367(12) 0.0007(8) -0.0004(10) -0.0008(9) Ag17 0.0300(14) 0.0360(11) 0.0362(12) -0.0009(8) -0.0017(11) 0.0011(10) Ag18 0.0359(17) 0.0329(11) 0.0352(14) -0.0005(8) 0.0019(12) 0.0027(9) Ag19 0.0359(14) 0.0293(9) 0.0350(11) 0.0025(7) 0.0005(10) 0.0012(8) Ag20 0.029(2) 0.033(2) 0.0454(18) 0.000 -0.0003(16) 0.000 Ag21 0.0245(12) 0.0245(8) 0.0273(10) 0.0004(6) 0.0006(9) 0.0011(7) Ag22 0.0267(12) 0.0260(8) 0.0297(10) 0.0009(7) 0.0011(9) 0.0000(8) Ag23 0.0374(15) 0.0334(9) 0.0422(13) -0.0006(8) 0.0012(11) -0.0015(9) Ag24 0.0314(14) 0.0335(10) 0.0383(12) -0.0005(7) -0.0005(10) -0.0004(8) Ag25 0.0352(15) 0.0336(10) 0.0375(12) 0.0009(8) 0.0025(11) 0.0005(10) Ag26 0.0354(17) 0.0340(11) 0.0373(15) -0.0012(8) 0.0010(13) 0.0006(9) Ag27 0.0298(15) 0.0301(9) 0.0372(12) -0.0005(7) -0.0002(11) -0.0004(9) Ag28 0.0274(14) 0.0290(9) 0.0300(11) -0.0008(7) -0.0004(10) -0.0002(8) Ag29 0.0318(14) 0.0289(9) 0.0400(11) 0.0000(7) 0.0007(10) -0.0002(8) Ag30 0.0312(19) 0.0313(12) 0.0460(17) 0.000 0.0014(15) 0.000 Ag31 0.0332(14) 0.0353(13) 0.0341(11) -0.0004(9) 0.0025(10) -0.0012(10) Ag32 0.036(2) 0.0393(17) 0.0381(17) 0.000 0.0008(15) 0.000 Ag33 0.0318(15) 0.0315(9) 0.0381(12) -0.0003(8) 0.0003(11) 0.0003(9) Ag34 0.032(2) 0.0301(18) 0.0359(18) 0.000 0.0018(17) 0.000 As1 0.0237(18) 0.0197(10) 0.0212(12) 0.0005(8) 0.0014(12) 0.0015(10) As2 0.0266(19) 0.0243(11) 0.0246(13) -0.0003(9) 0.0019(13) 0.0006(11) As3 0.0203(17) 0.0237(12) 0.0299(16) -0.0002(8) 0.0003(13) -0.0006(9) Sb3 0.0203(17) 0.0237(12) 0.0299(16) -0.0002(8) 0.0003(13) -0.0006(9) As4 0.0194(17) 0.0221(12) 0.0267(16) -0.0009(8) -0.0001(13) -0.0001(9) Sb4 0.0194(17) 0.0221(12) 0.0267(16) -0.0009(8) -0.0001(13) -0.0001(9) As5 0.0199(16) 0.0208(11) 0.0219(13) -0.0005(8) 0.0000(12) -0.0004(10) As6 0.0231(17) 0.0191(11) 0.0241(15) 0.0005(7) 0.0027(12) 0.0000(9) Sb6 0.0231(17) 0.0191(11) 0.0241(15) 0.0005(7) 0.0027(12) 0.0000(9) As7 0.0220(18) 0.0205(11) 0.0242(16) -0.0002(8) 0.0025(13) 0.0006(9) Sb7 0.0220(18) 0.0205(11) 0.0242(16) -0.0002(8) 0.0025(13) 0.0006(9) As8 0.0215(17) 0.0266(12) 0.0271(14) -0.0015(9) -0.0011(13) -0.0008(11) S1 0.017(4) 0.024(3) 0.043(4) -0.004(2) 0.004(3) 0.001(2) S2 0.018(4) 0.024(3) 0.031(3) 0.002(2) 0.006(3) 0.001(2) S3 0.021(4) 0.027(3) 0.026(4) 0.001(2) -0.004(3) -0.004(2) S4 0.011(3) 0.021(2) 0.022(3) 0.0011(19) -0.009(3) 0.003(2) S5 0.026(4) 0.019(2) 0.023(3) -0.0052(18) 0.002(3) 0.001(2) S6 0.013(4) 0.022(2) 0.034(4) 0.005(2) -0.008(3) 0.002(2) S7 0.019(4) 0.022(3) 0.031(3) 0.000(2) -0.010(3) 0.002(2) S8 0.031(4) 0.019(2) 0.015(3) 0.0015(18) 0.006(3) -0.001(2) S9 0.032(4) 0.022(3) 0.029(4) 0.002(2) 0.010(3) 0.001(3) S10 0.030(4) 0.024(2) 0.025(3) -0.001(2) 0.005(3) 0.000(2) S11 0.024(4) 0.028(3) 0.024(4) 0.000(2) -0.003(3) -0.004(3) S12 0.026(4) 0.026(3) 0.029(4) -0.002(2) 0.001(3) -0.002(2) S13 0.027(4) 0.017(2) 0.023(3) 0.0035(18) -0.004(3) 0.001(2) S14 0.030(6) 0.020(3) 0.029(5) 0.000 0.005(4) 0.000 S15 0.020(5) 0.026(4) 0.021(4) 0.000 -0.003(4) 0.000 S16 0.023(4) 0.022(3) 0.025(3) 0.001(2) 0.000(3) 0.002(2) S17 0.029(4) 0.024(3) 0.024(4) 0.003(2) 0.002(3) 0.002(2) S18 0.022(4) 0.019(3) 0.021(3) -0.0010(19) -0.001(3) 0.000(2) S19 0.015(3) 0.021(2) 0.019(3) 0.0002(18) -0.003(2) 0.002(2) S20 0.019(4) 0.021(2) 0.026(4) -0.0016(19) 0.000(3) 0.000(2) S21 0.012(3) 0.026(3) 0.019(3) 0.0010(19) -0.008(2) 0.000(2) S22 0.021(4) 0.026(3) 0.025(4) 0.001(2) -0.002(3) 0.002(2) S23 0.024(4) 0.031(3) 0.027(3) -0.001(2) 0.002(3) -0.001(3) S24 0.021(4) 0.018(2) 0.026(3) 0.0016(18) 0.001(3) 0.000(2) S25 0.030(4) 0.019(2) 0.028(3) 0.0020(19) 0.007(3) 0.004(2) S26 0.020(4) 0.026(3) 0.020(3) -0.0015(19) -0.004(3) -0.003(2) S27 0.023(4) 0.019(2) 0.030(3) -0.001(2) 0.004(3) 0.003(2) S28 0.015(3) 0.025(3) 0.021(3) 0.002(2) -0.005(3) 0.001(2) S29 0.038(4) 0.021(2) 0.029(3) 0.002(2) 0.012(3) 0.006(3) S30 0.015(3) 0.018(2) 0.019(3) -0.0036(18) -0.004(3) -0.005(2) S31 0.022(4) 0.021(3) 0.026(4) 0.0004(19) 0.003(3) 0.000(2) _diffrn_measured_fraction_theta_max 0.753 _diffrn_reflns_theta_full 34.76 _diffrn_measured_fraction_theta_full 0.653 _refine_diff_density_max 1.730 _refine_diff_density_min -1.770 _refine_diff_density_rms 0.348