# 1. SUBMISSION DETAILS _publ_contact_author ; Martin Nieger Laboratory of Inorganic Chemistry Department of Chemistry Universitity of Helsinki P.O. Box 55 FIN-00014 University of Helsinki Finland ; _publ_contact_author_phone '++358 9 191 50192' _publ_contact_author_fax '++358 9 191 50198' _publ_contact_author_email 'martin.nieger@helsinki.fi' _publ_requested_journal 'Crystals' _publ_requested_coeditor_name ? _publ_contact_letter ; enclosed you will find the necessary data for our publication in Crystals ; #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Synthesis and Crystal Structure of Benzyl [(1S)-1-(5-Amino-1,3,4-oxadiazol-2- yl)-2-phenylethyl]carbamate ; loop_ _publ_author_name _publ_author_address 'Loser, Reik' ; Pharmazeutisches Institut Pharmazeutische Chemie I Universit\"at Bonn An der Immenburg 4 D-53121 Bonn Germany ; 'Nieger, Martin' ; Laboratory of Inorganic Chemistry Department of Chemistry Universitity of Helsinki P.O. Box 55 FIN-00014 University of Helsinki Finland ; 'Gutschow, Michael' ; Pharmazeutisches Institut Pharmazeutische Chemie I Universit\"at Bonn An der Immenburg 4 D-53121 Bonn Germany ; #============================================================================== data_pharm30 _audit_creation_method SHELXL-97 _chemical_name_systematic ; Benzyl[(1S)-1-(5-Amino-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H18 N4 O3' _chemical_formula_sum 'C18 H18 N4 O3' _chemical_formula_weight 338.36 _chemical_absolute_configuration syn 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.8152(2) _cell_length_b 9.6305(2) _cell_length_c 9.8465(2) _cell_angle_alpha 90.00 _cell_angle_beta 116.785(1) _cell_angle_gamma 90.00 _cell_volume 830.88(3) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 2015 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27.5 _exptl_crystal_description plates _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.352 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 356 _exptl_absorpt_coefficient_mu 0.095 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; dx = 40 mm, 60 sec./deg., 2 deg., 9 sets, 369 frames, mos.= 0.393(2) deg. ; _diffrn_ambient_temperature 123(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 'Nonius KappaCCD' _diffrn_measurement_method 'rotation in phi and omega, 2 deg.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15066 _diffrn_reflns_av_R_equivalents 0.0343 _diffrn_reflns_av_sigmaI/netI 0.0356 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.14 _diffrn_reflns_theta_max 27.48 _reflns_number_total 3795 _reflns_number_gt 3428 _reflns_threshold_expression >2sigma(I) _computing_data_collection Collect _computing_cell_refinement DENZO-SMN _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics XP _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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. The absolute configuration has not been established by anomalous dispersion effects in diffraction measurement on the crystal. The enantiome has been assigned by reference to an unchanging chiral centre in the synthetic procedure. Determination of absolute structure using Bayesian statistics on Bijvoet differences (Hooft, Straver and Spek, 2008): y = 0.0(5) (Platon: Spek, 2003). ; _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^)+(0.0346P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _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 -0.1(6) _refine_ls_number_reflns 3795 _refine_ls_number_parameters 235 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0340 _refine_ls_R_factor_gt 0.0288 _refine_ls_wR_factor_ref 0.0621 _refine_ls_wR_factor_gt 0.0607 _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_restrained_S_all 0.985 _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 O1 O 0.47601(9) 0.26310(9) 0.02715(8) 0.02319(19) Uani 1 1 d . . . O2 O 0.63947(9) 0.13846(8) 0.23301(8) 0.02214(19) Uani 1 1 d . . . O3 O 0.44216(9) 0.58392(8) 0.22685(8) 0.02077(18) Uani 1 1 d . . . N1 N 0.46291(11) 0.26433(11) 0.25319(11) 0.0195(2) Uani 1 1 d D . . H1 H 0.5008(14) 0.2308(13) 0.3446(13) 0.023 Uiso 1 1 d D . . N2 N 0.38291(11) 0.53027(10) 0.41224(10) 0.0231(2) Uani 1 1 d . . . N3 N 0.45185(11) 0.66416(11) 0.44186(11) 0.0243(2) Uani 1 1 d . . . N4 N 0.55662(13) 0.79742(11) 0.30641(13) 0.0273(2) Uani 1 1 d D . . H4A H 0.5503(16) 0.8068(17) 0.2153(15) 0.041 Uiso 1 1 d D . . H4B H 0.5762(17) 0.8724(15) 0.3645(16) 0.041 Uiso 1 1 d D . . C1 C 0.52119(12) 0.22646(11) 0.15868(12) 0.0174(2) Uani 1 1 d . . . C2 C 0.71802(13) 0.08879(13) 0.14811(13) 0.0237(3) Uani 1 1 d . . . H2A H 0.7394 0.1669 0.0953 0.028 Uiso 1 1 calc R . . H2B H 0.6543 0.0198 0.0711 0.028 Uiso 1 1 calc R . . C3 C 0.86487(13) 0.02304(12) 0.26042(12) 0.0197(2) Uani 1 1 d . . . C4 C 0.89012(14) -0.11790(12) 0.25619(13) 0.0239(3) Uani 1 1 d . . . H4 H 0.8122 -0.1753 0.1845 0.029 Uiso 1 1 calc R . . C5 C 1.02973(15) -0.17604(14) 0.35682(13) 0.0301(3) Uani 1 1 d . . . H5 H 1.0471 -0.2726 0.3523 0.036 Uiso 1 1 calc R . . C6 C 1.14222(15) -0.09385(15) 0.46255(14) 0.0312(3) Uani 1 1 d . . . H6 H 1.2372 -0.1336 0.5307 0.037 Uiso 1 1 calc R . . C7 C 1.11690(14) 0.04648(14) 0.46956(14) 0.0289(3) Uani 1 1 d . . . H7 H 1.1939 0.1031 0.5435 0.035 Uiso 1 1 calc R . . C8 C 0.97918(14) 0.10453(14) 0.36884(13) 0.0249(3) Uani 1 1 d . . . H8 H 0.9625 0.2012 0.3738 0.030 Uiso 1 1 calc R . . C9 C 0.32901(12) 0.35219(12) 0.20701(12) 0.0186(2) Uani 1 1 d . . . H9 H 0.2845 0.3682 0.0948 0.022 Uiso 1 1 calc R . . C10 C 0.20729(13) 0.28350(12) 0.24211(13) 0.0209(3) Uani 1 1 d . . . H10A H 0.1994 0.1840 0.2144 0.025 Uiso 1 1 calc R . . H10B H 0.2396 0.2895 0.3528 0.025 Uiso 1 1 calc R . . C11 C 0.05225(12) 0.35056(12) 0.15713(12) 0.0202(2) Uani 1 1 d . . . C12 C -0.03254(13) 0.32281(13) 0.00241(13) 0.0253(3) Uani 1 1 d . . . H12 H 0.0078 0.2624 -0.0468 0.030 Uiso 1 1 calc R . . C13 C -0.17495(14) 0.38230(14) -0.08060(14) 0.0302(3) Uani 1 1 d . . . H13 H -0.2307 0.3644 -0.1865 0.036 Uiso 1 1 calc R . . C14 C -0.23569(14) 0.46761(13) -0.00908(15) 0.0311(3) Uani 1 1 d . . . H14 H -0.3340 0.5074 -0.0655 0.037 Uiso 1 1 calc R . . C15 C -0.15367(14) 0.49516(13) 0.14436(15) 0.0298(3) Uani 1 1 d . . . H15 H -0.1960 0.5533 0.1936 0.036 Uiso 1 1 calc R . . C16 C -0.00918(14) 0.43816(12) 0.22720(14) 0.0244(3) Uani 1 1 d . . . H16 H 0.0477 0.4593 0.3322 0.029 Uiso 1 1 calc R . . C17 C 0.37896(12) 0.48918(12) 0.28665(12) 0.0185(2) Uani 1 1 d . . . C18 C 0.48462(13) 0.68846(12) 0.33070(12) 0.0201(3) 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 O1 0.0238(4) 0.0301(5) 0.0163(4) 0.0042(3) 0.0096(3) 0.0054(4) O2 0.0224(4) 0.0286(5) 0.0172(4) 0.0036(3) 0.0105(3) 0.0084(4) O3 0.0241(4) 0.0220(4) 0.0173(4) -0.0002(3) 0.0103(3) -0.0013(3) N1 0.0198(5) 0.0249(5) 0.0135(4) 0.0026(4) 0.0073(4) 0.0051(4) N2 0.0260(5) 0.0233(5) 0.0211(5) -0.0039(4) 0.0116(4) -0.0045(5) N3 0.0276(6) 0.0237(5) 0.0213(5) -0.0044(4) 0.0106(4) -0.0059(5) N4 0.0308(6) 0.0235(6) 0.0262(6) 0.0001(4) 0.0116(5) -0.0049(4) C1 0.0153(5) 0.0172(6) 0.0178(6) -0.0007(4) 0.0058(4) -0.0015(4) C2 0.0249(6) 0.0296(7) 0.0190(6) 0.0013(5) 0.0118(5) 0.0085(5) C3 0.0217(6) 0.0237(6) 0.0180(5) 0.0027(5) 0.0128(5) 0.0027(5) C4 0.0254(6) 0.0245(7) 0.0225(6) -0.0013(5) 0.0114(5) 0.0000(5) C5 0.0382(8) 0.0245(7) 0.0292(7) 0.0041(5) 0.0165(6) 0.0093(6) C6 0.0226(6) 0.0440(8) 0.0253(6) 0.0105(6) 0.0093(5) 0.0096(6) C7 0.0240(7) 0.0360(8) 0.0245(6) 0.0011(5) 0.0090(5) -0.0082(6) C8 0.0301(7) 0.0226(6) 0.0231(6) 0.0013(5) 0.0129(5) -0.0009(5) C9 0.0182(6) 0.0209(6) 0.0158(5) 0.0000(5) 0.0070(4) 0.0019(5) C10 0.0212(6) 0.0211(6) 0.0208(6) -0.0002(5) 0.0099(5) 0.0002(5) C11 0.0185(6) 0.0196(6) 0.0236(6) 0.0026(5) 0.0104(5) -0.0013(5) C12 0.0211(6) 0.0319(7) 0.0247(6) -0.0018(5) 0.0119(5) -0.0024(5) C13 0.0215(6) 0.0409(8) 0.0252(6) 0.0022(6) 0.0077(5) -0.0033(6) C14 0.0203(6) 0.0271(7) 0.0417(8) 0.0094(6) 0.0102(6) 0.0030(5) C15 0.0286(7) 0.0215(7) 0.0426(8) -0.0001(6) 0.0189(6) 0.0025(5) C16 0.0263(6) 0.0210(6) 0.0261(6) -0.0001(5) 0.0120(5) 0.0004(5) C17 0.0169(5) 0.0220(6) 0.0171(5) 0.0030(4) 0.0081(5) 0.0024(5) C18 0.0175(6) 0.0205(6) 0.0191(6) 0.0002(5) 0.0055(5) 0.0018(5) _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 O1 C1 1.2168(13) . ? O2 C1 1.3550(13) . ? O2 C2 1.4501(13) . ? O3 C18 1.3597(14) . ? O3 C17 1.3759(14) . ? N1 C1 1.3440(15) . ? N1 C9 1.4530(14) . ? N1 H1 0.867(12) . ? N2 C17 1.2822(14) . ? N2 N3 1.4239(13) . ? N3 C18 1.2936(15) . ? N4 C18 1.3454(16) . ? N4 H4A 0.876(12) . ? N4 H4B 0.887(13) . ? C2 C3 1.5049(16) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.3837(17) . ? C3 C8 1.3911(16) . ? C4 C5 1.3962(17) . ? C4 H4 0.9500 . ? C5 C6 1.3760(19) . ? C5 H5 0.9500 . ? C6 C7 1.3814(19) . ? C6 H6 0.9500 . ? C7 C8 1.3838(17) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 C17 1.4998(16) . ? C9 C10 1.5351(16) . ? C9 H9 1.0000 . ? C10 C11 1.5118(16) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C16 1.3878(16) . ? C11 C12 1.3936(16) . ? C12 C13 1.3858(17) . ? C12 H12 0.9500 . ? C13 C14 1.3801(19) . ? C13 H13 0.9500 . ? C14 C15 1.3801(18) . ? C14 H14 0.9500 . ? C15 C16 1.3912(16) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? 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 C1 O2 C2 116.34(8) . . ? C18 O3 C17 102.34(9) . . ? C1 N1 C9 123.26(9) . . ? C1 N1 H1 120.1(9) . . ? C9 N1 H1 116.5(9) . . ? C17 N2 N3 106.39(10) . . ? C18 N3 N2 105.48(9) . . ? C18 N4 H4A 117.5(10) . . ? C18 N4 H4B 119.9(10) . . ? H4A N4 H4B 118.1(15) . . ? O1 C1 N1 126.41(10) . . ? O1 C1 O2 124.67(11) . . ? N1 C1 O2 108.91(9) . . ? O2 C2 C3 107.29(9) . . ? O2 C2 H2A 110.3 . . ? C3 C2 H2A 110.3 . . ? O2 C2 H2B 110.3 . . ? C3 C2 H2B 110.3 . . ? H2A C2 H2B 108.5 . . ? C4 C3 C8 118.88(11) . . ? C4 C3 C2 121.05(11) . . ? C8 C3 C2 120.05(11) . . ? C3 C4 C5 120.25(12) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? C6 C5 C4 120.17(13) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C5 C6 C7 119.96(12) . . ? C5 C6 H6 120.0 . . ? C7 C6 H6 120.0 . . ? C6 C7 C8 119.94(12) . . ? C6 C7 H7 120.0 . . ? C8 C7 H7 120.0 . . ? C7 C8 C3 120.77(12) . . ? C7 C8 H8 119.6 . . ? C3 C8 H8 119.6 . . ? N1 C9 C17 108.19(9) . . ? N1 C9 C10 111.38(9) . . ? C17 C9 C10 111.44(9) . . ? N1 C9 H9 108.6 . . ? C17 C9 H9 108.6 . . ? C10 C9 H9 108.6 . . ? C11 C10 C9 112.50(9) . . ? C11 C10 H10A 109.1 . . ? C9 C10 H10A 109.1 . . ? C11 C10 H10B 109.1 . . ? C9 C10 H10B 109.1 . . ? H10A C10 H10B 107.8 . . ? C16 C11 C12 118.74(11) . . ? C16 C11 C10 122.61(10) . . ? C12 C11 C10 118.65(11) . . ? C13 C12 C11 120.81(12) . . ? C13 C12 H12 119.6 . . ? C11 C12 H12 119.6 . . ? C14 C13 C12 119.87(12) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C15 C14 C13 120.00(12) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C16 120.23(12) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C11 C16 C15 120.32(11) . . ? C11 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? N2 C17 O3 112.61(10) . . ? N2 C17 C9 129.53(10) . . ? O3 C17 C9 117.63(9) . . ? N3 C18 N4 129.96(11) . . ? N3 C18 O3 113.17(10) . . ? N4 C18 O3 116.83(10) . . ? 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 C17 N2 N3 C18 -1.03(12) . . . . ? C9 N1 C1 O1 3.02(19) . . . . ? C9 N1 C1 O2 -176.41(10) . . . . ? C2 O2 C1 O1 1.60(16) . . . . ? C2 O2 C1 N1 -178.96(9) . . . . ? C1 O2 C2 C3 166.49(10) . . . . ? O2 C2 C3 C4 114.30(12) . . . . ? O2 C2 C3 C8 -67.01(13) . . . . ? C8 C3 C4 C5 -1.63(18) . . . . ? C2 C3 C4 C5 177.08(10) . . . . ? C3 C4 C5 C6 1.08(19) . . . . ? C4 C5 C6 C7 0.20(19) . . . . ? C5 C6 C7 C8 -0.89(19) . . . . ? C6 C7 C8 C3 0.31(19) . . . . ? C4 C3 C8 C7 0.95(18) . . . . ? C2 C3 C8 C7 -177.77(11) . . . . ? C1 N1 C9 C17 -111.31(11) . . . . ? C1 N1 C9 C10 125.88(11) . . . . ? N1 C9 C10 C11 -163.62(9) . . . . ? C17 C9 C10 C11 75.46(11) . . . . ? C9 C10 C11 C16 -104.91(12) . . . . ? C9 C10 C11 C12 75.35(13) . . . . ? C16 C11 C12 C13 0.55(18) . . . . ? C10 C11 C12 C13 -179.70(11) . . . . ? C11 C12 C13 C14 -1.51(19) . . . . ? C12 C13 C14 C15 0.95(19) . . . . ? C13 C14 C15 C16 0.54(19) . . . . ? C12 C11 C16 C15 0.95(17) . . . . ? C10 C11 C16 C15 -178.79(11) . . . . ? C14 C15 C16 C11 -1.51(19) . . . . ? N3 N2 C17 O3 0.83(12) . . . . ? N3 N2 C17 C9 175.12(10) . . . . ? C18 O3 C17 N2 -0.31(12) . . . . ? C18 O3 C17 C9 -175.34(9) . . . . ? N1 C9 C17 N2 -93.85(14) . . . . ? C10 C9 C17 N2 28.92(16) . . . . ? N1 C9 C17 O3 80.20(11) . . . . ? C10 C9 C17 O3 -157.03(9) . . . . ? N2 N3 C18 N4 -176.96(12) . . . . ? N2 N3 C18 O3 0.89(13) . . . . ? C17 O3 C18 N3 -0.41(12) . . . . ? C17 O3 C18 N4 177.74(10) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1 N3 0.867(12) 2.041(12) 2.8952(14) 168.2(12) 2_646 N4 H4A O1 0.876(12) 2.321(13) 3.1704(14) 163.5(14) 2_655 N4 H4B N2 0.887(13) 2.552(14) 3.4020(15) 160.9(13) 2_656 _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.116 _refine_diff_density_min -0.193 _refine_diff_density_rms 0.037 #============================================================================== #_eof # End of Crystallographic Information File