data_TRANDOLAPRIL_00-060-1211 _pd_block_id 2015-09-10T22:48|TRANDOLAPRIL|Joel_Reid|CMCF2 _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2015-09-10T22:48 _audit_author_name "Joel Reid" _audit_update_record ; 2015-09-10T22:48 Initial CIF as created by GSAS2CIF ; #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Reid, Joel' _publ_contact_author_address '44 Innovation Boulevard, Saskatoon, SK, S7H 3G5' _publ_contact_author_email 'joel.reid@lightsource.ca' _publ_contact_author_phone '(306) 374-0387' #============================================================================== # 2. TITLE AND AUTHOR LIST # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Reid, Joel W.' 'Canadian Light Source' 'Kaduk, James A.' 'Illinois Institute of Technology' 'Vickers, Martin' 'Department of Chemistry, University College London' #============================================================================== # 3. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _chemical_name_systematic ; (2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl] -2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid ; _chemical_name_common Trandolapril _chemical_formula_moiety 'C24 H34 N2 O5' _exptl_crystal_density_diffrn 1.251 _cell_measurement_temperature 293 _pd_char_colour white # The following item identifies the program(s) used (if appropriate). _computing_structure_solution FOX # Phase information from GSAS _pd_phase_name TRANDOLAPRIL-3.26-AvogH.cif _cell_length_a 19.7685(4) _cell_length_b 15.0697(4) _cell_length_c 7.67036(17) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 2285.04(12) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M "P 21 21 21" _symmetry_space_group_name_Hall "P 2ac 2ab" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x+1/2,-y+1/2,-z 3 -x,+y+1/2,-z+1/2 4 -x+1/2,-y,+z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity C C1 0.2159(5) 0.6687(6) 0.5952(15) 1.0 Uiso 0.0335(23) 4 C C2 0.1463(4) 0.7061(7) 0.5618(18) 1.0 Uiso 0.0335(23) 4 O O3 0.1344(4) 0.7727(7) 0.4797(14) 1.0 Uiso 0.0335(23) 4 O O4 0.0991(5) 0.6628(7) 0.6459(15) 1.0 Uiso 0.0335(23) 4 C C5 0.0294(6) 0.6934(9) 0.6149(19) 1.0 Uiso 0.0335(23) 4 C C6 -0.0161(7) 0.6372(12) 0.7185(19) 1.0 Uiso 0.0335(23) 4 C C7 0.2433(9) 0.7066(8) 0.7658(15) 1.0 Uiso 0.0335(23) 4 C C8 0.2508(9) 0.8059(8) 0.7654(15) 1.0 Uiso 0.0335(23) 4 C C9 0.2750(6) 0.8460(8) 0.9358(14) 1.0 Uiso 0.0335(23) 4 C C10 0.2367(6) 0.8365(9) 1.0859(18) 1.0 Uiso 0.0335(23) 4 C C11 0.2524(8) 0.8839(11) 1.2357(12) 1.0 Uiso 0.0335(23) 4 C C12 0.3025(8) 0.9471(10) 1.2324(14) 1.0 Uiso 0.0335(23) 4 C C13 0.3388(7) 0.9606(8) 1.0812(18) 1.0 Uiso 0.0335(23) 4 C C14 0.3253(7) 0.9102(10) 0.9347(13) 1.0 Uiso 0.0335(23) 4 C C15 0.5608(5) 0.5398(9) 0.8908(19) 1.0 Uiso 0.0335(23) 4 C C16 0.5621(6) 0.6197(11) 1.0143(13) 1.0 Uiso 0.0335(23) 4 C C17 0.5359(7) 0.7042(8) 0.9295(18) 1.0 Uiso 0.0335(23) 4 C C18 0.4914(5) 0.5309(6) 0.8081(14) 1.0 Uiso 0.0335(23) 4 C C19 0.4706(6) 0.4611(7) 0.6756(18) 1.0 Uiso 0.0335(23) 4 C C20 0.4740(4) 0.6152(6) 0.7136(11) 1.0 Uiso 0.0335(23) 4 C C21 0.4687(6) 0.6919(7) 0.8381(17) 1.0 Uiso 0.0335(23) 4 C C22 0.4021(4) 0.4974(6) 0.6079(12) 1.0 Uiso 0.0335(23) 4 N N23 0.4103(4) 0.5944(6) 0.6236(12) 1.0 Uiso 0.0335(23) 4 C C24 0.3738(6) 0.6527(5) 0.5277(16) 1.0 Uiso 0.0335(23) 4 C C25 0.3138(4) 0.6186(5) 0.4238(11) 1.0 Uiso 0.0335(23) 4 C C26 0.3469(10) 0.4535(5) 0.7190(25) 1.0 Uiso 0.0335(23) 4 O O27 0.3171(5) 0.5069(6) 0.8256(17) 1.0 Uiso 0.0335(23) 4 N N28 0.2561(6) 0.6795(8) 0.4361(14) 1.0 Uiso 0.0335(23) 4 O O29 0.3324(6) 0.3748(6) 0.7099(16) 1.0 Uiso 0.0335(23) 4 O O30 0.3844(5) 0.7324(5) 0.5327(14) 1.0 Uiso 0.0335(23) 4 C C31 0.3358(7) 0.6113(10) 0.2352(15) 1.0 Uiso 0.0335(23) 4 H H32 0.21682 0.59837 0.62499 1.0 Uiso 0.0436(30) 4 H H33 0.01662 0.68628 0.47591 1.0 Uiso 0.0436(30) 4 H H34 0.02572 0.76146 0.64516 1.0 Uiso 0.0436(30) 4 H H35 -0.01058 0.57061 0.68101 1.0 Uiso 0.0436(30) 4 H H36 -0.06654 0.65993 0.69813 1.0 Uiso 0.0436(30) 4 H H37 -0.00223 0.64637 0.85211 1.0 Uiso 0.0436(30) 4 H H38 0.29166 0.67676 0.79582 1.0 Uiso 0.0436(30) 4 H H39 0.20764 0.69136 0.87065 1.0 Uiso 0.0436(30) 4 H H40 0.20418 0.83428 0.72892 1.0 Uiso 0.0436(30) 4 H H41 0.29105 0.81862 0.67155 1.0 Uiso 0.0436(30) 4 H H42 0.19825 0.7905 1.08536 1.0 Uiso 0.0436(30) 4 H H43 0.22484 0.87242 1.34679 1.0 Uiso 0.0436(30) 4 H H44 0.3123 0.98385 1.34253 1.0 Uiso 0.0436(30) 4 H H45 0.3759 1.00911 1.07849 1.0 Uiso 0.0436(30) 4 H H46 0.3544 0.91993 0.82328 1.0 Uiso 0.0436(30) 4 H H47 0.59836 0.5495 0.79702 1.0 Uiso 0.0436(30) 4 H H48 0.57205 0.48196 0.96945 1.0 Uiso 0.0436(30) 4 H H49 0.61112 0.63144 1.06486 1.0 Uiso 0.0436(30) 4 H H50 0.52643 0.60743 1.12223 1.0 Uiso 0.0436(30) 4 H H51 0.53255 0.75707 1.02148 1.0 Uiso 0.0436(30) 4 H H52 0.57314 0.72141 0.82824 1.0 Uiso 0.0436(30) 4 H H53 0.46653 0.51093 0.92862 1.0 Uiso 0.0436(30) 4 H H54 0.5082 0.45808 0.57433 1.0 Uiso 0.0436(30) 4 H H55 0.46961 0.39558 0.72935 1.0 Uiso 0.0436(30) 4 H H56 0.51164 0.63519 0.62431 1.0 Uiso 0.0436(30) 4 H H57 0.43064 0.68103 0.93393 1.0 Uiso 0.0436(30) 4 H H58 0.45575 0.75195 0.76713 1.0 Uiso 0.0436(30) 4 H H59 0.38958 0.48048 0.47985 1.0 Uiso 0.0436(30) 4 H H60 0.30014 0.55377 0.47057 1.0 Uiso 0.0436(30) 4 H H61 0.32968 0.56799 0.82691 1.0 Uiso 0.0436(30) 4 H H62 0.22395 0.66411 0.33551 1.0 Uiso 0.0436(30) 4 H H63 0.34911 0.67691 0.1869 1.0 Uiso 0.0436(30) 4 H H64 0.29399 0.58763 0.15616 1.0 Uiso 0.0436(30) 4 H H65 0.37759 0.56844 0.21984 1.0 Uiso 0.0436(30) 4 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "C24 H34 N2 O5" _chemical_formula_weight 430.54 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.508(7) . 1_555 N C1 C7 1.527(7) . 1_555 N C1 N28 1.465(8) . 1_555 N C2 C1 1.508(7) . 1_555 N C2 O3 1.208(7) . 1_555 N C2 O4 1.309(6) . 1_555 N O3 C2 1.208(7) . 1_555 N O4 C2 1.309(6) . 1_555 N O4 C5 1.472(8) . 1_555 N C5 O4 1.472(8) . 1_555 N C5 C6 1.469(13) . 1_555 N C6 C5 1.469(13) . 1_555 N C7 C1 1.527(7) . 1_555 N C7 C8 1.503(12) . 1_555 N C8 C7 1.503(12) . 1_555 N C8 C9 1.517(7) . 1_555 N C9 C8 1.517(7) . 1_555 N C9 C10 1.385(6) . 1_555 N C9 C14 1.387(6) . 1_555 N C10 C9 1.385(6) . 1_555 N C10 C11 1.387(6) . 1_555 N C11 C10 1.387(6) . 1_555 N C11 C12 1.374(7) . 1_555 N C12 C11 1.374(7) . 1_555 N C12 C13 1.379(7) . 1_555 N C13 C12 1.379(7) . 1_555 N C13 C14 1.382(6) . 1_555 N C14 C9 1.387(6) . 1_555 N C14 C13 1.382(6) . 1_555 N C15 C16 1.532(8) . 1_555 N C15 C18 1.519(6) . 1_555 N C16 C15 1.532(8) . 1_555 N C16 C17 1.522(11) . 1_555 N C17 C16 1.522(11) . 1_555 N C17 C21 1.513(8) . 1_555 N C18 C15 1.519(6) . 1_555 N C18 C19 1.519(9) . 1_555 N C18 C20 1.502(6) . 1_555 N C19 C18 1.519(9) . 1_555 N C19 C22 1.551(4) . 1_555 N C20 C18 1.502(6) . 1_555 N C20 C21 1.503(7) . 1_555 N C20 N23 1.470(4) . 1_555 N C21 C17 1.513(8) . 1_555 N C21 C20 1.503(7) . 1_555 N C22 C19 1.551(4) . 1_555 N C22 N23 1.476(5) . 1_555 N C22 C26 1.5340(32) . 1_555 N N23 C20 1.470(4) . 1_555 N N23 C22 1.476(5) . 1_555 N N23 C24 1.354(5) . 1_555 N C24 N23 1.354(5) . 1_555 N C24 C25 1.520(6) . 1_555 N C24 O30 1.220(5) . 1_555 N C25 C24 1.520(6) . 1_555 N C25 N28 1.467(8) . 1_555 N C25 C31 1.515(8) . 1_555 N C26 C22 1.5340(32) . 1_555 N C26 O27 1.290(8) . 1_555 N C26 O29 1.222(8) . 1_555 N O27 C26 1.290(8) . 1_555 N N28 C1 1.465(8) . 1_555 N N28 C25 1.467(8) . 1_555 N O29 C26 1.222(8) . 1_555 N O30 C24 1.220(5) . 1_555 N C31 C25 1.515(8) . 1_555 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C7 109.2(8) 1_555 . 1_555 N C2 C1 N28 108.1(7) 1_555 . 1_555 N C7 C1 N28 118.7(10) 1_555 . 1_555 N C1 C2 O3 125.3(6) 1_555 . 1_555 N C1 C2 O4 112.3(5) 1_555 . 1_555 N O3 C2 O4 122.1(5) 1_555 . 1_555 N C2 O4 C5 115.6(4) 1_555 . 1_555 N O4 C5 C6 107.8(7) 1_555 . 1_555 N C1 C7 C8 114.0(7) 1_555 . 1_555 N C7 C8 C9 115.2(8) 1_555 . 1_555 N C8 C9 C10 120.2(7) 1_555 . 1_555 N C8 C9 C14 119.9(7) 1_555 . 1_555 N C10 C9 C14 117.9(4) 1_555 . 1_555 N C9 C10 C11 120.9(4) 1_555 . 1_555 N C10 C11 C12 120.1(4) 1_555 . 1_555 N C11 C12 C13 119.5(4) 1_555 . 1_555 N C12 C13 C14 120.1(4) 1_555 . 1_555 N C9 C14 C13 121.1(4) 1_555 . 1_555 N C16 C15 C18 110.0(5) 1_555 . 1_555 N C15 C16 C17 112.8(6) 1_555 . 1_555 N C16 C17 C21 113.2(6) 1_555 . 1_555 N C15 C18 C19 125.8(8) 1_555 . 1_555 N C15 C18 C20 109.5(5) 1_555 . 1_555 N C19 C18 C20 101.6(6) 1_555 . 1_555 N C18 C19 C22 102.4(5) 1_555 . 1_555 N C18 C20 C21 111.1(5) 1_555 . 1_555 N C18 C20 N23 104.0(5) 1_555 . 1_555 N C21 C20 N23 113.7(6) 1_555 . 1_555 N C17 C21 C20 109.1(6) 1_555 . 1_555 N C19 C22 N23 103.0(4) 1_555 . 1_555 N C19 C22 C26 106.5(13) 1_555 . 1_555 N N23 C22 C26 117.4(5) 1_555 . 1_555 N C20 N23 C22 110.1(5) 1_555 . 1_555 N C20 N23 C24 125.0(5) 1_555 . 1_555 N C22 N23 C24 122.7(6) 1_555 . 1_555 N N23 C24 C25 118.80(30) 1_555 . 1_555 N N23 C24 O30 122.1(4) 1_555 . 1_555 N C25 C24 O30 118.9(4) 1_555 . 1_555 N C24 C25 N28 111.3(6) 1_555 . 1_555 N C24 C25 C31 107.6(5) 1_555 . 1_555 N N28 C25 C31 109.3(6) 1_555 . 1_555 N C22 C26 O27 114.1(4) 1_555 . 1_555 N C22 C26 O29 123.6(4) 1_555 . 1_555 N O27 C26 O29 122.3(4) 1_555 . 1_555 N C1 N28 C25 113.9(8) 1_555 . 1_555 N # Powder diffraction data for histogram 1 #============================================================================== # 4. INSTRUMENT CHARACTERIZATION _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_target Cu _diffrn_source_type ? _diffrn_measurement_device_type 'Stoe StadiP' _diffrn_detector '6 deg linear PSD' _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method step # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) # Specimen size and mounting information _pd_spec_mounting '0.5 mm glass capillary' _pd_spec_mount_mode transmission _pd_spec_shape cylindrical #============================================================================== # 5. REFINEMENT DETAILS _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 121 _refine_ls_goodness_of_fit_all 1.66 _refine_ls_number_restraints 80 _refine_ls_matrix_type full _refine_ls_hydrogen_treatment refU loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 96.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C O 20.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C N 8.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C H 136.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio ? _diffrn_radiation_wavelength 1.54059 _diffrn_radiation_type 'Cu K\a1' _pd_proc_ls_prof_R_factor 0.0184 _pd_proc_ls_prof_wR_factor 0.0236 _pd_proc_ls_prof_wR_expected 0.0157 _refine_ls_R_Fsqd_factor 0.02362 _pd_proc_ls_background_function ; GSAS Background function number 1 with 14 terms. Shifted Chebyshev function of 1st kind 1: 2382.69 2: -595.320 3: -670.486 4: 37.3675 5: 323.965 6: 90.7091 7: -227.667 8: -47.5230 9: 123.550 10: 37.2989 11: -67.8125 12: -18.1465 13: 46.1203 14: 19.4225 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_correction_T_max 1.00000 # Extinction correction _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 168.000 #2(GV) = -28.380 #3(GW) = 16.530 #4(GP) = 0.000 #5(LX) = 0.968 #6(LY) = 3.999 #7(S/L) = 0.0303 #8(H/L) = 0.0206 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0001 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00010 _pd_proc_info_datetime 2015-09-10T22:48:35 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 2.0 _pd_meas_2theta_range_max 39.98 _pd_meas_2theta_range_inc 0.02 _pd_proc_2theta_range_min 1.9782 _pd_proc_2theta_range_max 39.9582 _pd_proc_2theta_range_inc 0.02 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 2398.0 0.000417 2386.55127 2386.55542 2341.0 0.000427 2388.37402 2388.37744 2365.0 0.000423 2390.22681 2390.22949 2329.0 0.000429 2392.10864 2392.11060 2400.0 0.000417 2394.01807 2394.01929 2430.0 0.000412 2395.95410 2395.95483 2397.0 0.000417 2397.91553 2397.91577 2303.0 0.000434 2399.90137 2399.90112 2408.0 0.000415 2401.91064 2401.90967 2327.0 0.000430 2403.94189 2403.94043 2415.0 0.000414 2405.99414 2405.99243 2372.0 0.000422 2408.06665 2408.06445 2394.0 0.000418 2410.15820 2410.15576 2341.0 0.000427 2412.26758 2412.26489 2466.0 0.000406 2414.39404 2414.39111 2442.0 0.000410 2416.53662 2416.53345 2459.0 0.000407 2418.69409 2418.69067 2479.0 0.000403 2420.86572 2420.86230 2466.0 0.000406 2423.05054 2423.04688 2456.0 0.000407 2425.24731 2425.24365 2461.0 0.000406 2427.45557 2427.45190 2368.0 0.000422 2429.67432 2429.67041 2448.0 0.000408 2431.90234 2431.89844 2523.0 0.000396 2434.13916 2434.13501 2376.0 0.000421 2436.38354 2436.37964 2452.0 0.000408 2438.63501 2438.63110 2402.0 0.000416 2440.89258 2440.88867 2422.0 0.000413 2443.15552 2443.15161 2417.0 0.000414 2445.42285 2445.41919 2459.0 0.000407 2447.69385 2447.69043 2420.0 0.000413 2449.96802 2449.96460 2447.0 0.000409 2452.24438 2452.24097 2396.0 0.000417 2454.52197 2454.51880 2476.0 0.000404 2456.80054 2456.79736 2485.0 0.000402 2459.07910 2459.07617 2522.0 0.000397 2461.35693 2461.35425 2525.0 0.000396 2463.63354 2463.63086 2501.0 0.000400 2465.90820 2465.90576 2537.0 0.000394 2468.18018 2468.17798 2436.0 0.000411 2470.44873 2470.44678 2497.0 0.000400 2472.71362 2472.71167 2563.0 0.000390 2474.97388 2474.97217 2490.0 0.000402 2477.22900 2477.22754 2469.0 0.000405 2479.47852 2479.47729 2516.0 0.000397 2481.72192 2481.72095 2563.0 0.000390 2483.95825 2483.95752 2538.0 0.000394 2486.18750 2486.18701 2503.0 0.000400 2488.40869 2488.40845 2489.0 0.000402 2490.62183 2490.62158 2560.0 0.000391 2492.82568 2492.82593 2490.0 0.000402 2495.02051 2495.02100 2419.0 0.000413 2497.20532 2497.20605 2466.0 0.000406 2499.38013 2499.38086 2580.0 0.000388 2501.54395 2501.54492 2506.0 0.000399 2503.69653 2503.69800 2563.0 0.000390 2505.83789 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1839.0 0.000544 1705.23584 1753.58118 1775.0 0.000563 1703.19067 1757.51367 1778.0 0.000562 1701.14758 1772.21606 1806.0 0.000554 1699.10706 1798.35669 1781.0 0.000561 1697.06909 1835.17004 1850.0 0.000541 1695.03394 1878.01904 1977.0 0.000506 1693.00220 1917.55200 1954.0 0.000512 1690.97327 1941.65686 1991.0 0.000502 1688.94775 1940.51501 1869.0 0.000535 1686.92590 1913.54688 1866.0 0.000536 1684.90784 1871.85437 1878.0 0.000532 1682.89380 1830.94434 1781.0 0.000561 1680.88379 1802.35291 1787.0 0.000560 1678.87842 1790.46497 1805.0 0.000554 1676.87793 1793.14331 1777.0 0.000563 1674.88196 1803.93225 1847.0 0.000541 1672.89111 1815.62280 1866.0 0.000536 1670.90527 1822.35779 1797.0 0.000556 1668.92505 1821.67505 1775.0 0.000563 1666.95056 1813.40076 1752.0 0.000571 1664.98193 1797.79065 1757.0 0.000569 1663.01929 1775.94861 1765.0 0.000567 1661.06360 1751.19336 1757.0 0.000569 1659.11389 1727.80249 1648.0 0.000607 1657.17090 1708.82971 1718.0 0.000582 1655.23511 1695.38574 1700.0 0.000588 1653.30627 1686.98389 1710.0 0.000585 1651.38489 1682.34875 1652.0 0.000605 1649.47131 1680.13635 1713.0 0.000584 1647.56543 1679.47900 1722.0 0.000581 1645.66772 1679.96301 1716.0 0.000583 1643.77856 1681.75623 1667.0 0.000600 1641.89758 1685.68237 1685.0 0.000593 1640.02539 1693.88965 1716.0 0.000583 1638.16211 1710.76160 1796.0 0.000557 1636.30798 1744.23767 1745.0 0.000573 1634.46338 1806.69580 1892.0 0.000529 1632.62817 1913.82581 2067.0 0.000484 1630.80298 2079.62085 2363.0 0.000423 1628.98804 2306.37524 2600.0 0.000385 1627.18311 2573.14209 2771.0 0.000361 1625.38867 2830.47217 2800.0 0.000357 1623.60486 3009.45679 2852.0 0.0003506 1621.83191 3048.17310 2809.0 0.000356 1620.07019 2931.67798 2625.0 0.000381 1618.31970 2716.20459 2388.0 0.000419 1616.58081 2499.39160 2412.0 0.000415 1614.85400 2373.31128 2485.0 0.000402 1613.13879 2401.65869 2604.0 0.000384 1611.43579 2612.58423 3141.0 0.0003184 1609.74524 2993.45044 3604.0 0.0002775 1608.06714 3483.94824 3869.0 0.0002585 1606.40173 3975.85864 4524.0 0.0002210 1604.74951 4332.64893 4475.0 0.0002235 1603.11035 4437.46533 4223.0 0.0002368 1601.48450 4260.36963 3899.0 0.0002565 1599.87256 3888.55225 3364.0 0.0002973 1598.27417 3466.89551 3070.0 0.0003257 1596.68945 3110.00244 2812.0 0.000356 1595.11902 2861.52173 2619.0 0.000382 1593.56299 2704.14453 2553.0 0.000392 1592.02124 2596.64722 2542.0 0.000393 1590.49414 2507.31665 2396.0 0.000417 1588.98206 2423.31738 2394.0 0.000418 1587.48511 2350.57031 2298.0 0.000435 1586.00305 2309.87964 2431.0 0.000411 1584.53638 2320.13989 2486.0 0.000402 1583.08508 2380.75049 2617.0 0.000382 1581.64941 2466.90796 2743.0 0.000365 1580.22961 2537.15576 2674.0 0.000374 1578.82581 2549.84644 2556.0 0.000391 1577.43799 2480.96631 2352.0 0.000425 1576.06677 2336.63843 2112.0 0.000473 1574.71155 2153.43481 1964.0 0.000509 1573.37280 1974.82373 1790.0 0.000559 1572.05066 1830.07251 1729.0 0.000578 1570.74536 1729.02722 1668.0 0.000600 1569.45691 1666.91895 1568.0 0.000638 1568.18530 1632.38867 1674.0 0.000597 1566.93091 1614.16870 1668.0 0.000600 1565.69373 1604.44922 1706.0 0.000586 1564.47388 1598.57397 1648.0 0.000607 1563.27136 1594.48877 1605.0 0.000623 1562.08618 1591.35364 1635.0 0.000612 1560.91870 1588.88892 1606.0 0.000623 1559.76868 1587.23035 1592.0 0.000628 1558.63647 1586.33667 1614.0 0.000620 1557.52209 1586.82324 1588.0 0.000630 1556.42542 1589.54553 1568.0 0.000638 1555.34692 1595.54309 1680.0 0.000595 1554.28613 1605.76819 1680.0 0.000595 1553.24329 1620.59790 1706.0 0.000586 1552.21851 1638.26147 1754.0 0.000570 1551.21167 1655.63843 1790.0 0.000559 1550.22302 1668.37549 1737.0 0.000576 1549.25244 1672.50757 1743.0 0.000574 1548.29993 1667.65601 1801.0 0.000555 1547.36572 1658.89404 1728.0 0.000579 1546.44946 1655.34924 1708.0 0.000585 1545.55115 1667.26050 1844.0 0.000542 1544.67102 1703.81885 1764.0 0.000567 1543.80896 1770.83862 1823.0 0.000549 1542.96497 1867.22839 1961.0 0.000510 1542.13879 1981.72852 2009.0 0.000498 1541.33069 2092.65723 2182.0 0.000458 1540.54041 2173.37988 2175.0 0.000460 1539.76819 2203.94214 2131.0 0.000469 1539.01355 2185.70093 2219.0 0.000451 1538.27661 2144.57300 2201.0 0.000454 1537.55725 2111.72803 2142.0 0.000467 1536.85547 2102.41577 2111.0 0.000474 1536.17102 2110.46558 2137.0 0.000468 1535.50391 2115.35596 2118.0 0.000472 1534.85400 2101.16113 2036.0 0.000491 1534.22131 2073.81348 2024.0 0.000494 1533.60547 2063.53003 2120.0 0.000472 1533.00647 2106.60547 2240.0 0.000446 1532.42407 2224.96216 2517.0 0.000397 1531.85815 2412.12012 2672.0 0.000374 1531.30872 2628.24780 2812.0 0.000356 1530.77539 2808.28198 2762.0 0.000362 1530.25806 2884.20361 2745.0 0.000364 1529.75659 2818.02148 2462.0 0.000406 1529.27075 2628.34033 2227.0 0.000449 1528.80017 2379.88184 2115.0 0.000473 1528.34485 2142.28223 1929.0 0.000518 1527.90454 1959.65222 1736.0 0.000576 1527.47900 1843.75195 1792.0 0.000558 1527.06787 1781.88184 1702.0 0.000588 1526.67114 1750.68079 1718.0 0.000582 1526.28833 1729.88684 1705.0 0.000587 1525.91931 1709.16870 1673.0 0.000598 1525.56372 1689.25525 1664.0 0.000601 1525.22131 1675.79333 1727.0 0.000579 1524.89172 1673.93665 1687.0 0.000593 1524.57471 1686.38757 1676.0 0.000597 1524.27014 1713.79810 1806.0 0.000554 1523.97742 1756.16882 1895.0 0.000528 1523.69629 1813.77905 1853.0 0.000540 1523.42664 1886.27551 1994.0 0.000502 1523.16772 1971.66492 2079.0 0.000481 1522.91956 2067.03760 2173.0 0.000460 1522.68164 2168.63672 2292.0 0.000436 1522.45349 2270.21191 2387.0 0.000419 1522.23486 2362.27026 2453.0 0.000408 1522.02539 2432.44531 2433.0 0.000411 1521.82471 2461.53198 2454.0 0.000407 1521.63220 2427.40332 2402.0 0.000416 1521.44775 2321.76489 2228.0 0.000449 1521.27063 2164.58228 1994.0 0.000502 1521.10059 1993.72729 1842.0 0.000543 1520.93726 1842.58447 1700.0 0.000588 1520.78003 1729.16650 1693.0 0.000591 1520.62854 1656.19043 1627.0 0.000615 1520.48230 1616.94189 1590.0 0.000629 1520.34082 1602.66626 1630.0 0.000613 1520.20374 1608.30493 1559.0 0.000641 1520.07056 1635.25488 1697.0 0.000589 1519.94067 1691.80457 1831.0 0.000546 1519.81360 1791.36719 1936.0 0.000517 1519.68884 1946.92065 2189.0 0.000457 1519.56604 2163.59644 2439.0 0.000410 1519.44458 2428.85938 2669.0 0.000375 1519.32385 2706.63550 2884.0 0.0003467 1519.20349 2941.54858 3012.0 0.0003320 1519.08276 3075.21655 3030.0 0.0003300 1518.96130 3073.47876 2984.0 0.0003351 1518.83850 2944.26392 2668.0 0.000375 1518.71375 2726.61816 2592.0 0.000386 1518.58655 2473.69800 2256.0 0.000443 1518.45642 2234.06421 2070.0 0.000483 1518.32263 2035.41638 1835.0 0.000545 1518.18469 1884.25500 1816.0 0.000551 1518.04199 1776.33191 1796.0 0.000557 1517.89404 1705.11389 1663.0 0.000601 1517.74011 1664.89673 1564.0 0.000639 1517.57971 1651.44275 1665.0 0.000601 1517.41223 1661.12024 1680.0 0.000595 1517.23718 1688.84363 1706.0 0.000586 1517.05371 1727.04993 1667.0 0.000600 1516.86145 1765.63672 1774.0 0.000564 1516.65967 1794.18396 1867.0 0.000536 1516.44788 1805.89136 1842.0 0.000543 1516.22534 1801.71973 1801.0 0.000555 1515.99158 1789.36902 1858.0 0.000538 1515.74585 1776.31030 1844.0 0.000542 1515.48755 1764.86108 1801.0 0.000555 1515.21631 1752.95398 1810.0 0.000552 1514.93127 1739.35986 1847.0 0.000541 1514.63196 1728.82739 1683.0 0.000594 1514.31775 1731.82373 1797.0 0.000556 1513.98792 1758.87805 1749.0 0.000572 1513.64209 1814.59900 1875.0 0.000533 1513.27942 1893.56897 1909.0 0.000524 1512.89941 1980.25452 1972.0 0.000507 1512.50171 2052.48950 2036.0 0.000491 1512.08533 2090.30957 2112.0 0.000473 1511.65015 2086.51855 1993.0 0.000502 1511.19507 2051.38452 1936.0 0.000517 1510.71997 2002.37708 1966.0 0.000509 1510.22388 1951.07117 1875.0 0.000533 1509.70667 1900.58203 1846.0 0.000542 1509.16760 1851.69385 1849.0 0.000541 1508.60608 1810.08435 1705.0 0.000587 1508.02148 1785.55176 1859.0 0.000538 1507.41357 1785.89209 1760.0 0.000568 1506.78186 1811.13721 1781.0 0.000561 1506.12549 1851.52808 1773.0 0.000564 1505.44421 1889.83630 1888.0 0.000530 1504.73755 1907.45947 1838.0 0.000544 1504.00500 1893.41724 1725.0 0.000580 1503.24609 1851.88293 1725.0 0.000580 1502.46045 1799.56006 1766.0 0.000566 1501.64758 1757.18982 1700.0 0.000588 1500.80737 1744.76709 1652.0 0.000605 1499.93909 1780.00342 1807.0 0.000553 1499.04224 1877.48206 2043.0 0.000489 1498.11694 2045.45508 2270.0 0.000441 1497.16260 2279.15576 2497.0 0.000400 1496.17896 2553.30225 2717.0 0.000368 1495.16565 2820.04565 3046.0 0.0003283 1494.12244 3017.90796 3149.0 0.0003176 1493.04944 3095.48071 3044.0 0.0003285 1491.94592 3041.02563 2772.0 0.000361 1490.81189 2892.81006 2689.0 0.000372 1489.64709 2721.16895 2643.0 0.000378 1488.45154 2599.25122 2602.0 0.000384 1487.22510 2573.39941 2670.0 0.000375 1485.96777 2649.30396 2833.0 0.000353 1484.67920 2797.93579 2915.0 0.0003431 1483.35962 2975.13696 3183.0 0.0003142 1482.00928 3147.38306 3307.0 0.0003024 1480.62769 3312.85254 3417.0 0.0002927 1479.21509 3499.59521 3680.0 0.0002717 1477.77185 3731.85913 3943.0 0.0002536 1476.29785 4002.91357 4203.0 0.0002379 1474.79346 4276.34473 4468.0 0.0002238 1473.25879 4511.75732 4635.0 0.0002157 1471.69421 4691.76807 4943.0 0.0002023 1470.10046 4813.79443 5009.0 0.0001996 1468.47705 4859.38086 4931.0 0.0002028 1466.82471 4783.68311 4617.0 0.0002166 1465.14417 4538.39307 4242.0 0.0002357 1463.43567 4122.49854 3561.0 0.0002808 1461.69995 3602.83203 3124.0 0.0003201 1459.93738 3070.98047 2557.0 0.000391 1458.14880 2599.01025 2199.0 0.000455 1456.33533 2226.35449 1949.0 0.000513 1454.49683 1961.20129 1780.0 0.000562 1452.63464 1789.20471 1681.0 0.000595 1450.74963 1686.95410 1618.0 0.000618 1448.84265 1632.92749 1542.0 0.000649 1446.91479 1613.23450 1566.0 0.000639 1444.96716 1624.07117 1654.0 0.000605 1443.00085 1673.20923 1666.0 0.000600 1441.01697 1780.35388 1909.0 0.000524 1439.01733 1974.36377 2258.0 0.000443 1437.00256 2284.01514 2742.0 0.000365 1434.97437 2720.19189 3554.0 0.0002814 1432.93420 3254.37305 3957.0 0.0002527 1430.88354 3805.26367 4393.0 0.0002276 1428.82434 4247.39160 4427.0 0.0002259 1426.75818 4448.45117 4328.0 0.0002311 1424.68689 4332.49219 3957.0 0.0002527 1422.61267 3936.47363 3394.0 0.0002946 1420.53687 3388.73560 2802.0 0.000357 1418.46179 2827.87402 2328.0 0.000430 1416.38989 2349.98340 1885.0 0.000531 1414.32324 1996.70105 1802.0 0.000555 1412.26416 1764.83252 1643.0 0.000609 1410.21521 1626.72717 1530.0 0.000654 1408.17896 1550.17627 1566.0 0.000639 1406.15833 1509.54590 1469.0 0.000681 1404.15552 1488.41003 1499.0 0.000667 1402.17371 1477.61780 1483.0 0.000674 1400.21582 1472.58435 1546.0 0.000647 1398.28491 1470.88562 1489.0 0.000672 1396.38440 1470.72363 1497.0 0.000668 1394.51758 1470.50427 1512.0 0.000661 1392.68774 1468.79395 1470.0 0.000680 1390.89868 1464.82654 1513.0 0.000661 1389.15430 1459.15735 1502.0 0.000666 1387.45776 1453.14978 1485.0 0.000673 1385.81348 1448.94141 1454.0 0.000688 1384.22546 1449.05627 1510.0 0.000662 1382.69812 1457.10461 1536.0 0.000651 1381.23547 1478.78674 1559.0 0.000641 1379.84253 1522.56494 1595.0 0.000627 1378.52356 1598.80042 1777.0 0.000563 1377.28394 1716.20520 1976.0 0.000506 1376.12793 1875.46045 2063.0 0.000485 1375.06091 2062.34253 2332.0 0.000429 1374.08838 2244.69092 2444.0 0.000409 1373.21558 2377.97266 2426.0 0.000412 1372.44836 2420.59473 2412.0 0.000415 1371.79236 2356.49365 2175.0 0.000460 1371.25342 2210.06714 2043.0 0.000489 1370.83801 2031.57495 1830.0 0.000546 1370.55225 1868.83936 1752.0 0.000571 1370.40259 1751.05640 1618.0 0.000618 1370.39587 1686.63013 1708.0 0.000585 1370.53882 1668.21362 1656.0 0.000604 1370.83862 1680.82910 1695.0 0.000590 1371.30261 1709.01196 1742.0 0.000574 1371.93823 1740.82141 1723.0 0.000580 1372.75305 1767.76758 1760.0 0.000568 1373.75488 1783.83093 1803.0 0.000555 1374.95215 1788.12036 1849.0 0.000541 1376.35315 1790.52710 1737.0 0.000576 1377.96619 1813.26953 1908.0 0.000524 1379.80029 1884.54712 2093.0 0.000478 1381.86426 2027.69336 2202.0 0.000454 1384.16748 2249.22046 2487.0 0.000402 1386.71936 2529.00220 2753.0 0.000363 1389.52917 2817.88232 3089.0 0.0003237 1392.60791 3047.14966 3183.0 0.0003142 1395.96521 3151.68018 3095.0 0.0003231 1399.61157 3101.90552 2989.0 0.0003346 1403.55786 2923.46729 2679.0 0.000373 1407.81506 2675.56104 2515.0 0.000398 1412.39453 2417.69067 2175.0 0.000460 1417.30762 2197.76343 1994.0 0.000502 1422.56531 2052.57983 1843.0 0.000543 1428.18164 2009.06506 2010.0 0.000498 1434.16821 2086.60889 2125.0 . . . _pd_meas_number_of_points 1900 _pd_proc_number_of_points 1900 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 0 o 3963.405 3942.326 -90.00 11.98459 38.65 2 0 0 o 2897.933 2936.844 180.00 9.88427 12.30 2 1 0 o 255.171 291.361 0.00 8.26503 1.37 0 2 0 o 1294.327 1290.894 180.00 7.53484 1.93 1 0 1 o 7834.713 7788.627 90.00 7.15094 38.72 1 2 0 o 1090.822 1039.170 -90.00 7.04075 3.13 0 1 1 o 4785.371 4771.179 90.00 6.83582 20.41 1 1 1 o 184.657 174.694 -106.25 6.46047 1.35 2 0 1 o 399.286 393.506 90.00 6.05979 1.28 3 1 0 o 4504.027 4488.015 -90.00 6.03754 13.42 2 2 0 o 1259.763 1265.781 0.00 5.99229 3.02 2 1 1 o 4462.875 4465.224 -14.54 5.62226 23.33 0 2 1 o 6176.654 6274.862 0.00 5.37521 13.24 1 2 1 o 25098.840 25062.617 26.14 5.18689 100.00 3 0 1 o 921.783 883.699 90.00 4.99833 1.90 3 2 0 o 2037.707 1916.819 -90.00 4.96025 3.66 4 0 0 o 3826.418 3705.794 0.00 4.94214 3.97 1 3 0 o 1921.264 1922.617 90.00 4.86851 2.47 3 1 1 o 5686.308 5739.017 -15.24 4.74418 20.50 2 2 1 o 7003.440 7119.244 17.52 4.72213 23.12 4 1 0 o 434.846 475.815 0.00 4.69605 0.79 2 3 0 o 4649.881 4648.085 -180.00 4.47812 5.57 0 3 1 o 8927.471 8873.464 -90.00 4.20228 10.08 3 2 1 o 130.373 131.461 45.57 4.16520 0.34 4 0 1 o 10991.085 10937.248 90.00 4.15446 15.28 4 2 0 o 1820.054 1772.143 -180.00 4.13252 2.36 1 3 1 o 10590.538 10410.015 114.27 4.11044 23.10 4 1 1 o 7592.139 7505.124 -96.65 4.00505 19.25 3 3 0 o 1495.699 1447.133 90.00 3.99486 1.56 2 3 1 o 4871.693 4748.903 9.49 3.86729 9.63 0 0 2 o 978.665 1021.234 180.00 3.83518 0.72 5 1 0 o 2966.131 3109.349 90.00 3.82428 3.55 0 4 0 o 2401.690 2370.126 180.00 3.76742 0.86 1 0 2 o 2539.281 2502.976 -180.00 3.76498 3.52 0 1 2 o 1018.819 1100.210 -90.00 3.71671 1.35 1 4 0 o 1.110 1.122 90.00 3.70082 0.00 1 1 2 o 5397.384 5382.170 26.75 3.65271 13.58 4 2 1 o 6156.794 6132.152 32.74 3.63810 12.21 2 0 2 o 60.224 157.331 0.00 3.57547 0.07 3 3 1 o 2385.331 2414.105 -133.88 3.54312 4.07 4 3 0 o 4352.155 4536.594 0.00 3.52294 3.73 2 4 0 o 2118.885 2208.932 0.00 3.52037 1.45 5 0 1 o 50.058 51.834 90.00 3.51432 0.05 5 2 0 o 3213.297 3242.539 90.00 3.50100 3.04 2 1 2 o 1035.694 1110.029 -82.80 3.47889 2.25 5 1 1 o 2751.910 2760.373 -79.70 3.42248 5.05 0 2 2 o 8356.884 8395.468 180.00 3.41791 8.50 0 4 1 o 1788.609 1872.164 180.00 3.38155 1.18 1 2 2 o 1817.680 1851.030 -86.26 3.36794 3.55 1 4 1 o 4528.223 4536.648 133.07 3.33314 5.89 3 0 2 o 12664.870 12588.293 -180.00 3.31465 12.08 6 0 0 o 1149.008 1343.319 0.00 3.29476 0.51 3 4 0 o 1269.302 1223.887 -90.00 3.27061 0.81 3 1 2 o 1598.274 1559.844 84.66 3.23727 2.85 2 2 2 o 507.595 515.830 -95.88 3.23024 0.88 6 1 0 o 60.932 60.191 0.00 3.21873 0.05 4 3 1 o 5568.055 5564.092 138.44 3.20142 7.93 2 4 1 o 1942.263 1952.087 -146.84 3.19949 2.39 5 2 1 o 1913.395 1915.339 9.00 3.18493 2.91 5 3 0 o 1981.665 1732.967 -90.00 3.10680 1.36 0 3 2 o 4398.977 4414.858 90.00 3.04830 3.16 3 2 2 o 458.635 448.443 136.23 3.03405 0.68 4 0 2 o 9774.210 9609.969 180.00 3.02989 7.36 6 0 1 o 14.973 14.780 90.00 3.02729 0.01 6 2 0 o 6764.930 6689.446 0.00 3.01877 4.75 1 3 2 o 288.621 285.742 102.95 3.01269 0.40 3 4 1 o 659.862 657.669 19.55 3.00853 0.74 4 4 0 o 3131.031 2949.418 180.00 2.99615 1.77 1 5 0 o 1445.515 1298.513 -90.00 2.97951 0.64 4 1 2 o 2270.366 2197.966 48.69 2.97045 3.23 6 1 1 o 1027.970 1001.249 -8.73 2.96800 1.40 2 5 0 o 151.734 251.685 -180.00 2.88289 0.07 5 3 1 o 22.388 35.340 -1.18 2.87956 0.03 2 3 2 o 439.428 461.685 162.57 2.91292 0.56 4 2 2 o 1845.604 1955.570 28.61 2.81113 2.25 6 2 1 o 2780.493 2921.829 -176.14 2.80905 3.28 0 5 1 o 856.040 890.064 -90.00 2.80515 0.36 4 4 1 o 634.880 651.818 54.47 2.79079 0.63 1 5 1 o 1505.106 1514.334 21.29 2.77733 1.26 7 1 0 o 500.651 502.453 -90.00 2.77576 0.30 3 3 2 o 980.116 961.775 -158.80 2.76661 1.11 6 3 0 o 454.918 561.343 -180.00 2.75501 0.25 5 0 2 o 37.887 53.731 -180.00 2.75283 0.02 3 5 0 o 7.070 13.275 90.00 2.74085 0.00 5 4 0 o 249.279 281.894 90.00 2.72745 0.12 5 1 2 o 3815.589 3675.915 -26.87 2.70802 4.33 2 5 1 o 196.291 182.809 -87.49 2.69858 0.16 0 4 2 o 1385.385 1691.730 0.00 2.68761 0.69 1 4 2 o 432.425 415.974 74.97 2.66311 0.42 7 0 1 o 262.258 262.739 90.00 2.65016 0.14 7 2 0 o 259.077 275.728 90.00 2.64444 0.14 7 1 1 o 2188.101 2311.765 127.20 2.61011 2.27 4 3 2 o 2982.254 2929.040 -52.77 2.59447 2.91 2 4 2 o 1272.115 1255.895 52.86 2.59344 1.17 6 3 1 o 806.497 798.831 -61.83 2.59284 0.77 5 2 2 o 860.167 870.891 148.40 2.58567 0.86 3 5 1 o 990.723 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2.27089 0.00 1 3 3 o 3420.499 3416.081 -65.52 2.26362 2.82 7 4 0 o 1738.370 1767.224 90.00 2.25969 0.60 _reflns_number_total 144 _reflns_limit_h_min 0 _reflns_limit_h_max 9 _reflns_limit_k_min 0 _reflns_limit_k_max 7 _reflns_limit_l_min 0 _reflns_limit_l_max 3 _reflns_d_resolution_high 2.260 _reflns_d_resolution_low 11.985 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#