data_su1126 _publ_section_title SU1126 _publ_contact_author_name 'Aaron Burns' _publ_contact_author_address 'Department of Chemistry, Stanford University' _publ_contact_author_email acburns@stanford.edu _publ_contact_author_phone ? _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H24 O3 S' _chemical_formula_sum 'C21 H24 O3 S' _chemical_formula_weight 356.46 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21 _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 5.8691(2) _cell_length_b 11.2351(4) _cell_length_c 14.3074(5) _cell_angle_alpha 90.00 _cell_angle_beta 97.202(2) _cell_angle_gamma 90.00 _cell_volume 935.99(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5262 _cell_measurement_theta_min 3.12 _cell_measurement_theta_max 69.18 _exptl_crystal_description rod _exptl_crystal_colour colorless _exptl_crystal_size_max 0.76 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.265 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 380 _exptl_absorpt_coefficient_mu 1.664 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.5473 _exptl_absorpt_correction_T_max 0.9217 _exptl_absorpt_process_details 'SADABS, Sheldrick, 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX' _diffrn_measurement_method 'combination of \w and \f-scans ' _diffrn_detector_area_resol_mean 8.33 _diffrn_reflns_number 8446 _diffrn_reflns_av_R_equivalents 0.0297 _diffrn_reflns_av_sigmaI/netI 0.0353 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.11 _diffrn_reflns_theta_max 69.60 _reflns_number_total 3122 _reflns_number_gt 3008 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX-II v2010-7' _computing_cell_refinement 'Bruker SAINT v7.66A' _computing_data_reduction 'Bruker SAINT v7.66A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0482P)^2^+0.2489P] 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), Acta Cryst. A39, 876-881; 1382 Friedel Pairs measured' _refine_ls_abs_structure_Flack 0.037(16) _refine_ls_number_reflns 3122 _refine_ls_number_parameters 229 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0883 _refine_ls_wR_factor_gt 0.0870 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 1.04744(9) 0.58297(5) 0.41250(4) 0.03100(15) Uani 1 1 d . . . O1 O 0.4155(3) 0.76819(15) 0.18279(11) 0.0301(4) Uani 1 1 d . . . O2 O 1.2045(2) 0.44102(14) 0.17528(11) 0.0282(3) Uani 1 1 d . . . O3 O 1.0066(2) 0.46705(13) 0.03251(10) 0.0231(3) Uani 1 1 d . . . C1 C 0.8616(4) 0.60258(19) 0.30017(14) 0.0226(4) Uani 1 1 d . . . H1A H 0.9612 0.5899 0.2492 0.027 Uiso 1 1 calc R . . C2 C 0.7602(4) 0.7289(2) 0.28556(15) 0.0240(4) Uani 1 1 d . . . H2A H 0.6572 0.7433 0.3350 0.029 Uiso 1 1 calc R . . C3 C 0.6155(4) 0.73705(18) 0.18964(15) 0.0231(4) Uani 1 1 d . . . C4 C 0.7246(4) 0.69957(18) 0.10532(15) 0.0245(5) Uani 1 1 d . . . H4A H 0.8816 0.7161 0.1007 0.029 Uiso 1 1 calc R . . C5 C 0.5941(4) 0.64236(18) 0.03714(14) 0.0217(4) Uani 1 1 d . . . H5A H 0.4336 0.6435 0.0409 0.026 Uiso 1 1 calc R . . C6 C 0.6690(3) 0.5753(2) -0.04609(14) 0.0219(4) Uani 1 1 d . . . C7 C 0.7706(3) 0.45281(18) -0.01009(14) 0.0199(4) Uani 1 1 d . . . H7A H 0.7625 0.3947 -0.0634 0.024 Uiso 1 1 calc R . . C8 C 0.6524(4) 0.40340(18) 0.06783(15) 0.0203(4) Uani 1 1 d . . . H8A H 0.4974 0.3770 0.0612 0.024 Uiso 1 1 calc R . . C9 C 0.7952(4) 0.40165(17) 0.14799(15) 0.0203(4) Uani 1 1 d . . . C10 C 1.0229(4) 0.43726(18) 0.12496(15) 0.0212(4) Uani 1 1 d . . . C11 C 0.7468(4) 0.38683(19) 0.24764(14) 0.0235(5) Uani 1 1 d . . . H11A H 0.8862 0.3577 0.2871 0.028 Uiso 1 1 calc R . . H11B H 0.6233 0.3273 0.2502 0.028 Uiso 1 1 calc R . . C12 C 0.6725(4) 0.50695(19) 0.28607(14) 0.0225(4) Uani 1 1 d . . . H12A H 0.5429 0.5386 0.2421 0.027 Uiso 1 1 calc R . . H12B H 0.6151 0.4927 0.3473 0.027 Uiso 1 1 calc R . . C13 C 0.8494(4) 0.6029(2) 0.49612(14) 0.0298(5) Uani 1 1 d . . . C14 C 0.7265(5) 0.5064(2) 0.52509(15) 0.0350(6) Uani 1 1 d . . . H14A H 0.7494 0.4293 0.5008 0.042 Uiso 1 1 calc R . . C15 C 0.5704(5) 0.5228(2) 0.58943(17) 0.0405(6) Uani 1 1 d . . . H15A H 0.4859 0.4570 0.6086 0.049 Uiso 1 1 calc R . . C16 C 0.5384(5) 0.6348(3) 0.62540(17) 0.0420(6) Uani 1 1 d . . . H16A H 0.4296 0.6461 0.6685 0.050 Uiso 1 1 calc R . . C17 C 0.6645(5) 0.7308(3) 0.59882(17) 0.0419(6) Uani 1 1 d . . . H17A H 0.6449 0.8072 0.6250 0.050 Uiso 1 1 calc R . . C18 C 0.8188(5) 0.7152(2) 0.53413(16) 0.0344(5) Uani 1 1 d . . . H18A H 0.9039 0.7812 0.5156 0.041 Uiso 1 1 calc R . . C19 C 0.9428(4) 0.8276(2) 0.29343(17) 0.0328(5) Uani 1 1 d . . . H19A H 0.8674 0.9052 0.2834 0.049 Uiso 1 1 calc R . . H19B H 1.0463 0.8151 0.2456 0.049 Uiso 1 1 calc R . . H19C H 1.0311 0.8254 0.3562 0.049 Uiso 1 1 calc R . . C20 C 0.4562(4) 0.5493(2) -0.11758(15) 0.0264(5) Uani 1 1 d . . . H20A H 0.3802 0.6243 -0.1377 0.040 Uiso 1 1 calc R . . H20B H 0.3495 0.4986 -0.0881 0.040 Uiso 1 1 calc R . . H20C H 0.5037 0.5083 -0.1725 0.040 Uiso 1 1 calc R . . C21 C 0.8456(4) 0.6441(2) -0.09575(16) 0.0278(5) Uani 1 1 d . . . H21A H 0.7736 0.7157 -0.1254 0.042 Uiso 1 1 calc R . . H21B H 0.9002 0.5934 -0.1441 0.042 Uiso 1 1 calc R . . H21C H 0.9757 0.6670 -0.0495 0.042 Uiso 1 1 calc R . . 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 S1 0.0239(3) 0.0414(3) 0.0256(3) -0.0083(2) -0.00515(18) 0.0060(2) O1 0.0284(10) 0.0305(8) 0.0317(8) 0.0017(7) 0.0049(6) 0.0089(7) O2 0.0181(8) 0.0313(8) 0.0340(8) -0.0049(7) -0.0012(6) 0.0009(6) O3 0.0179(8) 0.0238(8) 0.0283(8) -0.0007(6) 0.0056(6) -0.0006(6) C1 0.0202(11) 0.0268(12) 0.0199(9) -0.0033(8) -0.0009(7) -0.0001(8) C2 0.0230(12) 0.0247(11) 0.0246(10) -0.0064(9) 0.0045(8) 0.0003(8) C3 0.0278(13) 0.0149(10) 0.0272(11) 0.0009(8) 0.0059(8) -0.0001(8) C4 0.0245(12) 0.0208(11) 0.0285(11) 0.0042(9) 0.0047(8) -0.0010(8) C5 0.0219(12) 0.0185(10) 0.0251(10) 0.0038(8) 0.0045(8) 0.0031(8) C6 0.0215(11) 0.0213(10) 0.0230(10) -0.0014(9) 0.0034(7) 0.0004(9) C7 0.0153(11) 0.0198(10) 0.0247(10) -0.0026(8) 0.0035(7) -0.0023(7) C8 0.0170(11) 0.0174(10) 0.0265(11) -0.0022(8) 0.0027(7) 0.0000(7) C9 0.0200(11) 0.0135(10) 0.0271(11) -0.0019(8) 0.0017(8) 0.0013(7) C10 0.0208(11) 0.0156(10) 0.0273(11) -0.0027(8) 0.0033(8) 0.0033(7) C11 0.0233(12) 0.0227(11) 0.0244(11) 0.0044(9) 0.0022(8) 0.0002(8) C12 0.0196(11) 0.0264(11) 0.0207(10) 0.0004(8) -0.0007(8) 0.0003(8) C13 0.0309(13) 0.0385(14) 0.0184(9) -0.0026(10) -0.0038(8) 0.0098(10) C14 0.0516(17) 0.0293(12) 0.0225(11) 0.0023(9) -0.0016(10) 0.0115(11) C15 0.0649(19) 0.0325(13) 0.0250(12) 0.0090(10) 0.0089(11) 0.0042(12) C16 0.0643(19) 0.0392(15) 0.0249(12) 0.0009(11) 0.0145(11) 0.0081(13) C17 0.0620(19) 0.0325(13) 0.0319(13) -0.0078(11) 0.0087(12) 0.0071(12) C18 0.0425(15) 0.0353(13) 0.0251(11) -0.0056(10) 0.0025(9) 0.0001(11) C19 0.0330(13) 0.0302(12) 0.0356(13) -0.0099(10) 0.0050(10) -0.0066(10) C20 0.0247(13) 0.0309(12) 0.0238(11) 0.0007(8) 0.0041(8) 0.0006(8) C21 0.0302(13) 0.0247(11) 0.0299(11) 0.0037(9) 0.0086(9) 0.0011(9) _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 S1 C13 1.784(2) . ? S1 C1 1.839(2) . ? O1 C3 1.217(3) . ? O2 C10 1.210(2) . ? O3 C10 1.356(3) . ? O3 C7 1.450(2) . ? C1 C12 1.540(3) . ? C1 C2 1.543(3) . ? C2 C3 1.523(3) . ? C2 C19 1.536(3) . ? C3 C4 1.496(3) . ? C4 C5 1.328(3) . ? C5 C6 1.520(3) . ? C6 C21 1.537(3) . ? C6 C20 1.539(3) . ? C6 C7 1.561(3) . ? C7 C8 1.492(3) . ? C8 C9 1.333(3) . ? C9 C10 1.471(3) . ? C9 C11 1.498(3) . ? C11 C12 1.541(3) . ? C13 C14 1.393(4) . ? C13 C18 1.395(3) . ? C14 C15 1.390(4) . ? C15 C16 1.381(4) . ? C16 C17 1.388(4) . ? C17 C18 1.385(4) . ? C1 H1A 1.0000 . ? C2 H2A 1.0000 . ? C4 H4A 0.9500 . ? C5 H5A 0.9500 . ? C7 H7A 1.0000 . ? C8 H8A 0.9500 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C14 H14A 0.9500 . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? 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 C13 S1 C1 101.90(9) . . ? C10 O3 C7 109.23(15) . . ? C12 C1 C2 111.40(17) . . ? C12 C1 S1 111.70(14) . . ? C2 C1 S1 113.89(14) . . ? C3 C2 C19 109.13(19) . . ? C3 C2 C1 109.83(17) . . ? C19 C2 C1 113.61(18) . . ? O1 C3 C4 121.5(2) . . ? O1 C3 C2 120.88(19) . . ? C4 C3 C2 117.57(19) . . ? C5 C4 C3 117.6(2) . . ? C4 C5 C6 128.2(2) . . ? C5 C6 C21 113.01(18) . . ? C5 C6 C20 108.95(17) . . ? C21 C6 C20 109.04(17) . . ? C5 C6 C7 108.34(16) . . ? C21 C6 C7 110.09(17) . . ? C20 C6 C7 107.25(17) . . ? O3 C7 C8 103.66(16) . . ? O3 C7 C6 110.29(16) . . ? C8 C7 C6 112.33(17) . . ? C9 C8 C7 110.30(19) . . ? C8 C9 C10 107.11(19) . . ? C8 C9 C11 130.3(2) . . ? C10 C9 C11 121.98(18) . . ? O2 C10 O3 121.38(18) . . ? O2 C10 C9 129.3(2) . . ? O3 C10 C9 109.31(17) . . ? C9 C11 C12 109.77(16) . . ? C1 C12 C11 115.25(18) . . ? C14 C13 C18 119.4(2) . . ? C14 C13 S1 120.48(18) . . ? C18 C13 S1 120.1(2) . . ? C15 C14 C13 120.2(2) . . ? C16 C15 C14 120.0(3) . . ? C15 C16 C17 120.2(2) . . ? C18 C17 C16 120.1(3) . . ? C17 C18 C13 120.1(3) . . ? C12 C1 H1A 106.4 . . ? C2 C1 H1A 106.4 . . ? S1 C1 H1A 106.4 . . ? C3 C2 H2A 108.0 . . ? C19 C2 H2A 108.0 . . ? C1 C2 H2A 108.0 . . ? C5 C4 H4A 121.2 . . ? C3 C4 H4A 121.2 . . ? C4 C5 H5A 115.9 . . ? C6 C5 H5A 115.9 . . ? O3 C7 H7A 110.1 . . ? C8 C7 H7A 110.1 . . ? C6 C7 H7A 110.1 . . ? C9 C8 H8A 124.8 . . ? C7 C8 H8A 124.8 . . ? C9 C11 H11A 109.7 . . ? C12 C11 H11A 109.7 . . ? C9 C11 H11B 109.7 . . ? C12 C11 H11B 109.7 . . ? H11A C11 H11B 108.2 . . ? C1 C12 H12A 108.5 . . ? C11 C12 H12A 108.5 . . ? C1 C12 H12B 108.5 . . ? C11 C12 H12B 108.5 . . ? H12A C12 H12B 107.5 . . ? C15 C14 H14A 119.9 . . ? C13 C14 H14A 119.9 . . ? C16 C15 H15A 120.0 . . ? C14 C15 H15A 120.0 . . ? C15 C16 H16A 119.9 . . ? C17 C16 H16A 119.9 . . ? C18 C17 H17A 120.0 . . ? C16 C17 H17A 120.0 . . ? C17 C18 H18A 119.9 . . ? C13 C18 H18A 119.9 . . ? C2 C19 H19A 109.5 . . ? C2 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C2 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C6 C20 H20A 109.5 . . ? C6 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C6 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C6 C21 H21A 109.5 . . ? C6 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C6 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? 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 C13 S1 C1 C12 -62.46(17) . . . . ? C13 S1 C1 C2 64.82(17) . . . . ? C12 C1 C2 C3 -54.3(2) . . . . ? S1 C1 C2 C3 178.28(15) . . . . ? C12 C1 C2 C19 -176.82(18) . . . . ? S1 C1 C2 C19 55.7(2) . . . . ? C19 C2 C3 O1 -110.7(2) . . . . ? C1 C2 C3 O1 124.1(2) . . . . ? C19 C2 C3 C4 72.3(2) . . . . ? C1 C2 C3 C4 -52.9(2) . . . . ? O1 C3 C4 C5 -34.5(3) . . . . ? C2 C3 C4 C5 142.5(2) . . . . ? C3 C4 C5 C6 -167.65(19) . . . . ? C4 C5 C6 C21 -45.6(3) . . . . ? C4 C5 C6 C20 -167.0(2) . . . . ? C4 C5 C6 C7 76.7(3) . . . . ? C10 O3 C7 C8 -3.4(2) . . . . ? C10 O3 C7 C6 117.01(17) . . . . ? C5 C6 C7 O3 -81.0(2) . . . . ? C21 C6 C7 O3 43.0(2) . . . . ? C20 C6 C7 O3 161.49(15) . . . . ? C5 C6 C7 C8 34.0(2) . . . . ? C21 C6 C7 C8 158.08(17) . . . . ? C20 C6 C7 C8 -83.4(2) . . . . ? O3 C7 C8 C9 6.1(2) . . . . ? C6 C7 C8 C9 -112.93(19) . . . . ? C7 C8 C9 C10 -6.2(2) . . . . ? C7 C8 C9 C11 164.6(2) . . . . ? C7 O3 C10 O2 179.31(19) . . . . ? C7 O3 C10 C9 -0.1(2) . . . . ? C8 C9 C10 O2 -175.3(2) . . . . ? C11 C9 C10 O2 12.9(3) . . . . ? C8 C9 C10 O3 4.0(2) . . . . ? C11 C9 C10 O3 -167.75(17) . . . . ? C8 C9 C11 C12 -82.0(3) . . . . ? C10 C9 C11 C12 87.7(2) . . . . ? C2 C1 C12 C11 149.19(18) . . . . ? S1 C1 C12 C11 -82.20(19) . . . . ? C9 C11 C12 C1 -68.1(2) . . . . ? C1 S1 C13 C14 88.37(19) . . . . ? C1 S1 C13 C18 -92.55(19) . . . . ? C18 C13 C14 C15 1.7(3) . . . . ? S1 C13 C14 C15 -179.24(18) . . . . ? C13 C14 C15 C16 -0.5(4) . . . . ? C14 C15 C16 C17 -1.1(4) . . . . ? C15 C16 C17 C18 1.7(4) . . . . ? C16 C17 C18 C13 -0.6(4) . . . . ? C14 C13 C18 C17 -1.1(3) . . . . ? S1 C13 C18 C17 179.80(19) . . . . ? _diffrn_measured_fraction_theta_max 0.932 _diffrn_reflns_theta_full 69.60 _diffrn_measured_fraction_theta_full 0.932 _refine_diff_density_max 0.331 _refine_diff_density_min -0.131 _refine_diff_density_rms 0.043 _vrf_PLAT029_su1126 ; RESPONSE: Data were collected using copper radiation out to a 2-theta limit of 138.4 deg (0.81 \%A). At a resolution of 0.83 \%A data completeness is near 100%. ;