# 2009-05-19T19:39 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 'Richard Oakley' _publ_contact_author_address # Address of author for correspondence ; Department of Chemistry University of Waterloo Waterloo, ON N2L 3G1 Canada ; _publ_contact_author_email oakley@uwaterloo.ca _publ_contact_author_fax 519-746-0435 _publ_contact_author_phone 519-888-4582 _publ_contact_letter ; ? ; data_HBPTSMe_3.74GPa #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.02 _computing_structure_refinement GSAS _refine_ls_number_parameters 1 _refine_ls_goodness_of_fit_all ? _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common HBPTSMe _chemical_formula_moiety 'C6 H4 N3 S2 Se2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall '-P 2ybc' _exptl_crystal_F_000 ? _exptl_crystal_colour black _exptl_crystal_density_diffrn 2.818 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 293(2) _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name "hbptsme 3.74GPa" _cell_length_a 4.57430(14) _cell_length_b 12.67862(24) _cell_length_c 13.8297(4) _cell_angle_alpha 90.0 _cell_angle_beta 88.6518(26) _cell_angle_gamma 90.0 _cell_volume 801.84(4) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M "P 1 21/c 1" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z+1/2 -1 -x,-y,-z -2 +x,-y+1/2,+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 _atom_site_refinement_flags Se Se1 0.3077 0.02487 0.39334 1.0 Uiso 0.025 4 G S S1 0.34304 0.13152 0.26188 1.0 Uiso 0.025 4 G Se Se2 0.40285 0.50063 0.41667 1.0 Uiso 0.025 4 G S S2 0.08997 0.46848 0.2581 1.0 Uiso 0.025 4 G N N1 0.57442 0.10189 0.45779 1.0 Uiso 0.025 4 G N N2 0.88865 0.24483 0.46015 1.0 Uiso 0.025 4 G N N3 0.21769 0.38455 0.46676 1.0 Uiso 0.025 4 G C C2 0.6846 0.18344 0.4125 1.0 Uiso 0.025 4 G C C1 0.60773 0.21416 0.31571 1.0 Uiso 0.025 4 G C C5 0.73666 0.30148 0.27176 1.0 Uiso 0.025 4 G C C4 -0.05813 0.36042 0.32087 1.0 Uiso 0.025 4 G C C3 0.02484 0.33246 0.4178 1.0 Uiso 0.025 4 G C C6 -0.037 0.21295 0.55858 1.0 Uiso 0.025 4 G H H5 0.67766 0.32366 0.19914 1.0 Uiso 0.025 4 G H H6A 0.11114 0.27127 0.58736 1.0 Uiso 0.025 4 G H H6B 0.76368 0.20785 0.60317 1.0 Uiso 0.025 4 G H H6C 0.06634 0.13531 0.55704 1.0 Uiso 0.025 4 G # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "C6 H4 N3 S2 Se2" _chemical_formula_weight 340.18 _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 Se1 S1 2.26848 . 1_555 N Se1 N1 1.81321 . 1_555 N S1 C1 1.77775 . 1_555 N Se2 Se2 2.48978 . -1_666 N Se2 S2 2.67794 . 1_555 N Se2 N3 1.826370 . 1_555 N S2 C4 1.749830 . 1_555 N N1 C2 1.304030 . 1_555 N N2 C2 1.392920 . 1_555 N N2 C3 1.395830 . 1_655 N N2 C6 1.46760 . 1_655 N N3 C3 1.304200 . 1_555 N C2 C1 1.44544 . 1_555 N C1 C5 1.387830 . 1_555 N C5 C4 1.389550 . 1_655 N C5 H5 1.083200 . 1_555 N C4 C3 1.44590 . 1_555 N C6 H6A 1.084920 . 1_555 N C6 H6B 1.090550 . 1_455 N C6 H6C 1.091980 . 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 S1 Se1 N1 92.1128 1_555 . 1_555 N Se1 S1 C1 92.9858 1_555 . 1_555 N Se2 Se2 N3 79.4069 -1_666 . 1_555 N Se1 N1 C2 116.6038 1_555 . 1_555 N C2 N2 C3 122.9345 1_555 . 1_655 N C2 N2 C6 117.2202 1_555 . 1_655 N C3 N2 C6 119.8369 1_655 . 1_655 N Se2 N3 C3 121.6308 1_555 . 1_555 N N1 C2 N2 118.1333 1_555 . 1_555 N N1 C2 C1 123.9704 1_555 . 1_555 N N2 C2 C1 117.8963 1_555 . 1_555 N S1 C1 C2 114.3249 1_555 . 1_555 N S1 C1 C5 124.9839 1_555 . 1_555 N C2 C1 C5 120.6912 1_555 . 1_555 N C1 C5 C4 119.9956 1_555 . 1_655 N C1 C5 H5 120.0387 1_555 . 1_555 N C4 C5 H5 119.9656 1_655 . 1_555 N S2 C4 C5 115.8926 1_555 . 1_455 N S2 C4 C3 123.0178 1_555 . 1_555 N C5 C4 C3 121.0894 1_455 . 1_555 N N2 C3 N3 119.0699 1_455 . 1_555 N N2 C3 C4 117.3787 1_455 . 1_555 N N3 C3 C4 123.5514 1_555 . 1_555 N N2 C6 H6A 108.2374 1_455 . 1_555 N N2 C6 H6B 109.3852 1_455 . 1_455 N N2 C6 H6C 109.8670 1_455 . 1_555 N H6A C6 H6B 110.7358 1_555 . 1_455 N H6A C6 H6C 110.3469 1_555 . 1_555 N H6B C6 H6C 108.2615 1_455 . 1_555 N C5 H5 H6B 135.8696 1_555 . -2_565 N C6 H6B H5 138.4464 1_655 . -2_566 N # Powder diffraction data for histogram 1 #============================================================================== # 9. INSTRUMENT CHARACTERIZATION _exptl_special_details ; ? ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_proc_info_excluded_regions ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_source synchrotron _diffrn_source_target ? _diffrn_source_type 'SPring-8 BL10XU' _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction 'synchrotron powder' # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction _pd_proc_info_data_reduction ? # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator ? # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. _pd_instr_dist_src/mono ? _pd_instr_dist_mono/spec ? _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc ? # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' 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 Se 8.0 0.000 0.000 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 International_Tables_Vol_C S 8.0 0.000 0.000 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630 56.1720 0.86690 International_Tables_Vol_C N 12.0 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 C 24.0 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 H 16.0 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 0.95 _diffrn_radiation_wavelength 0.51446 _diffrn_radiation_type synchrotron _pd_proc_ls_prof_R_factor 0.0076 _pd_proc_ls_prof_wR_factor 0.0126 _pd_proc_ls_prof_wR_expected 0.0048 _refine_ls_R_Fsqd_factor 0.11696 _pd_proc_ls_background_function ; GSAS Background function number 1 with 8 terms. Shifted Chebyshev function of 1st kind 1: 39993.9 2: 26300.8 3: -1445.79 4: -387.988 5: -251.607 6: 226.401 7: 27.0924 8: 244.100 ; _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 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 51.190 #2(GV) = -5.221 #3(GW) = 1.424 #4(LX) = 1.354 #5(LY) = 17.214 #6(trns) = -1.799 #7(asym) = 0.0237 #8(shft) = -0.0269 #9(GP) = 0.000 #10(stec)= 11.94 #11(ptec)= -0.51 #12(sfec)= 0.00 #13(L11) = 0.014 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = -0.005 #17(L13) = 0.004 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_info_datetime 2009-05-19T19:39:32 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 1.0 _pd_meas_2theta_range_max 25.61 _pd_meas_2theta_range_inc 0.01 _pd_proc_2theta_range_min 1.00007 _pd_proc_2theta_range_max 25.61007 _pd_proc_2theta_range_inc 0.01 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 2421.0 0.0 -14441.09570 . 2440.0 0.0 -14195.88281 . 2446.0 0.0 -13952.38379 . 2447.0 0.0 -13710.56543 . 2471.0 0.0 -13470.42871 . 2464.0 0.0 -13231.96973 . 2462.0 0.0 -12995.16309 . 2463.0 0.0 -12760.00488 . 2476.0 0.0 -12526.49707 . 2463.0 0.0 -12294.60742 . 2481.0 0.0 -12064.33984 . 2484.0 0.0 -11835.67578 . 2497.0 0.0 -11608.62012 . 2512.0 0.0 -11383.14453 . 2514.0 0.0 -11159.24902 . 2519.0 0.0 -10936.92676 . 2525.0 0.0 -10716.15527 . 2538.0 0.0 -10496.92969 . 2553.0 0.0 -10279.24805 . 2560.0 0.0 -10063.08984 . 2572.0 0.0 -9848.45020 . 2582.0 0.0 -9635.31836 . 2601.0 0.0 -9423.69238 . 2612.0 0.0 -9213.54883 . 2606.0 0.0 -9004.88379 . 2593.0 0.0 -8797.69336 . 2607.0 0.0 -8591.95898 . 2628.0 0.0 -8387.67480 . 2636.0 0.0 -8184.83789 . 2643.0 0.0 -7983.42676 . 2649.0 0.0 -7783.43896 . 2670.0 0.0 -7584.86328 . 2682.0 0.0 -7387.69580 . 2694.0 0.0 -7191.91748 . 2700.0 0.0 -6997.52539 . 2710.0 0.0 -6804.51660 . 2711.0 0.0 -6612.87012 . 2711.0 0.0 -6422.57959 . 2715.0 0.0 -6233.63818 . 2726.0 0.0 -6046.04248 . 2751.0 0.0 -5859.77441 . 2761.0 0.0 -5674.82666 . 2772.0 0.0 -5491.19824 . 2792.0 0.0 -5308.87012 . 2799.0 0.0 -5127.83545 . 2805.0 0.0 -4948.09570 . 2820.0 0.0 -4769.63086 . 2832.0 0.0 -4592.43457 . 2832.0 0.0 -4416.50000 . 2850.0 0.0 -4241.82227 . 2857.0 0.0 -4068.38501 . 2866.0 0.0 -3896.18335 . 2878.0 0.0 -3725.21948 . 2899.0 0.0 -3555.46167 . 2903.0 0.0 -3386.92017 . 2913.0 0.0 -3219.58447 . 2930.0 0.0 -3053.43823 . 2941.0 0.0 -2888.47705 . 2961.0 0.0 -2724.69580 . 2966.0 0.0 -2562.09009 . 2969.0 0.0 -2400.64160 . 2990.0 0.0 -2240.34521 . 3009.0 0.0 -2081.20190 . 3016.0 0.0 -1923.18945 . 3029.0 0.0 -1766.30786 . 3041.0 0.0 -1610.55481 . 3060.0 0.0 -1455.91101 . 3076.0 0.0 -1302.37402 . 3095.0 0.0 -1149.93384 . 3101.0 0.0 -998.59119 . 3109.0 0.0 -848.32861 . 3118.0 0.0 -699.14056 . 3138.0 0.0 -551.02625 . 3153.0 0.0 -403.96811 . 3171.0 0.0 -257.96350 . 3187.0 0.0 -113.00546 . 3204.0 0.0 30.91248 . 3226.0 0.0 173.79984 . 3229.0 0.0 315.66733 . 3230.0 0.0 456.51047 . 3250.0 0.0 596.35162 . 3270.0 0.0 735.18768 . 3288.0 0.0 873.02795 . 3316.0 0.0 1009.88391 . 3334.0 0.0 1145.75867 . 3355.0 0.0 1280.66052 . 3361.0 0.0 1414.59192 . 3376.0 0.0 1547.56873 . 3405.0 0.0 1679.59143 . 3417.0 0.0 1810.66541 . 3429.0 0.0 1940.80505 . 3441.0 0.0 2070.01343 . 3472.0 0.0 2198.29175 . 3489.0 0.0 2325.65698 . 3514.0 0.0 2452.11133 . 3536.0 0.0 2577.66138 . 3539.0 0.0 2702.30640 . 3553.0 0.0 2826.06616 . 3577.0 0.0 2948.94165 . 3592.0 0.0 3070.93433 . 3612.0 0.0 3192.06055 . 3632.0 0.0 3312.31934 . 3648.0 0.0 3431.71899 . 3676.0 0.0 3550.26782 . 3705.0 0.0 3667.97095 . 3727.0 0.0 3784.83545 . 3727.0 0.0 3900.86182 . 3729.0 0.0 4016.06567 . 3745.0 0.0 4130.44873 . 3785.0 0.0 4244.01416 . 3810.0 0.0 4356.77588 . 3824.0 0.0 4468.73438 . 3850.0 0.0 4579.89307 . 3866.0 0.0 4690.26709 . 3895.0 0.0 4799.85693 . 3904.0 0.0 4908.66895 . 3927.0 0.0 5016.70605 . 3961.0 0.0 5123.97900 . 3981.0 0.0 5230.49219 . 3999.0 0.0 5336.24756 . 4030.0 0.0 5441.25830 . 4055.0 0.0 5545.52832 . 4075.0 0.0 5649.06348 . 4100.0 0.0 5751.85986 . 4119.0 0.0 5853.93652 . 4141.0 0.0 5955.29395 . 4172.0 0.0 6055.93311 . 4199.0 0.0 6155.86768 . 4220.0 0.0 6255.10254 . 4254.0 0.0 6353.63281 . 4275.0 0.0 6451.47852 . 4301.0 0.0 6548.63525 . 4320.0 0.0 6645.10986 . 4345.0 0.0 6740.91260 . 4371.0 0.0 6836.04639 . 4399.0 0.0 6930.51514 . 4425.0 0.0 7024.32129 . 4458.0 0.0 7117.47705 . 4507.0 0.0 7209.98535 . 4549.0 0.0 7301.84766 . 4581.0 0.0 7393.07178 . 4625.0 0.0 7483.66748 . 4684.0 0.0 7573.63086 . 4738.0 0.0 7662.97168 . 4813.0 0.0 7751.69873 . 4864.0 0.0 7839.81152 . 4941.0 0.0 7927.31543 . 5024.0 0.0 8014.22021 . 5116.0 0.0 8100.52832 . 5229.0 0.0 8186.23730 . 5344.0 0.0 8271.36523 . 5449.0 0.0 8355.91113 . 5573.0 0.0 8439.87695 . 5701.0 0.0 8523.26953 . 5824.0 0.0 8606.09375 . 5945.0 0.0 8688.35742 . 6060.0 0.0 8770.05859 . 6181.0 0.0 8851.20996 . 6312.0 0.0 8931.81250 . 6422.0 0.0 9011.86621 . 6523.0 0.0 9091.38379 . 6648.0 0.0 9170.36426 . 6786.0 0.0 9248.81250 . 6901.0 0.0 9326.73926 . 7024.0 0.0 9404.14355 . 7148.0 0.0 9481.03125 . 7282.0 0.0 9557.40527 . 7439.0 0.0 9633.26855 . 7586.0 0.0 9708.62988 . 7741.0 0.0 9783.49316 . 7902.0 0.0 9857.85840 . 8048.0 0.0 9931.73535 . 8199.0 0.0 10005.12500 . 8371.0 0.0 10078.03125 . 8545.0 0.0 10150.46289 . 8713.0 0.0 10222.41992 . 8880.0 0.0 10293.90430 . 9053.0 0.0 10364.92676 . 9212.0 0.0 10435.49023 . 9352.0 0.0 10505.59570 . 9518.0 0.0 10575.24219 . 9651.0 0.0 10644.44531 . 9784.0 0.0 10713.20410 . 9902.0 0.0 10781.51758 . 10027.0 0.0 10849.39941 . 10149.0 0.0 10916.84668 . 10275.0 0.0 10983.86133 . 10409.0 0.0 11050.45508 . 10516.0 0.0 11116.62988 . 10627.0 0.0 11182.38770 . 10738.0 0.0 11247.72656 . 10829.0 0.0 11312.65918 . 10933.0 0.0 11377.18750 . 11027.0 0.0 11441.30762 . 11131.0 0.0 11505.03516 . 11226.0 0.0 11568.36816 . 11319.0 0.0 11631.31055 . 11411.0 0.0 11693.86133 . 11514.0 0.0 11756.03516 . 11596.0 0.0 11817.82617 . 11663.0 0.0 11879.23633 . 11771.0 0.0000850 11940.28027 11945.27930 11873.0 0.0000842 12000.95215 12006.70996 11960.0 0.0000836 12061.25879 12067.95996 12041.0 0.0000830 12121.20410 12129.10059 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62514.44141 63228.69922 63373.0 0.00001578 62538.04688 63156.83594 63250.0 0.00001581 62561.77344 63107.08594 63114.0 0.00001584 62585.61328 63087.15625 62991.0 0.00001588 62609.57813 63081.66406 62922.0 0.00001589 62633.67969 63074.49219 62888.0 0.00001590 62657.90625 63065.69922 62933.0 0.00001589 62682.25781 63061.49219 63036.0 0.00001586 62706.74219 63071.15625 63245.0 0.00001581 62731.37109 63098.36719 63631.0 0.00001572 62756.13281 63144.49219 64256.0 0.00001556 62781.03516 63209.11328 64794.0 0.00001543 62806.08203 63287.63672 64695.0 0.00001546 62831.27344 63369.13672 64239.0 0.00001557 62856.60938 63439.93750 64000.0 0.00001563 62882.09375 63508.12500 63915.0 0.00001565 62907.72656 63616.93359 63947.0 0.00001564 62933.51563 63814.76563 64103.0 0.00001560 62959.46875 64134.47656 64373.0 0.00001553 62985.57422 64583.99219 64757.0 0.00001544 63011.85156 65119.96484 65136.0 0.00001535 63038.27734 65601.32031 65321.0 0.00001531 63064.87891 65801.03906 65170.0 0.00001534 63091.64844 65613.23438 64850.0 0.00001542 63118.59375 65172.57813 64453.0 0.00001552 63145.70313 64672.63281 64172.0 0.00001558 63172.99609 64254.55859 64047.0 0.00001561 63200.46875 63966.61719 64020.0 0.00001562 63228.11328 63832.32031 64085.0 0.00001560 63255.94922 63856.32031 64174.0 0.00001558 63283.97266 64004.39063 64172.0 0.00001558 63312.19531 64143.75391 64042.0 0.00001561 63340.59375 64152.18359 63908.0 0.00001565 63369.19141 64069.29688 63802.0 0.00001567 63397.98828 63975.53125 63744.0 0.00001569 63426.98828 63908.84766 63738.0 0.00001569 63456.19141 63880.12891 63747.0 0.00001569 63485.60156 63899.89453 63827.0 0.00001567 63515.21875 63942.49219 63957.0 0.00001564 63545.04688 64008.08984 64073.0 0.00001561 63575.09375 64079.68359 64177.0 0.00001558 63605.35156 64135.54297 64190.0 0.00001558 63635.83594 64157.84375 64193.0 0.00001558 63666.53516 64168.17969 64186.0 0.00001558 63697.47266 64185.48828 64210.0 0.00001557 63728.63281 64223.11719 64293.0 0.00001555 63760.01953 64290.79688 64432.0 0.00001552 63791.65234 64401.16797 64594.0 0.00001548 63823.52344 64571.51172 64838.0 0.00001542 63855.62891 64822.83984 65179.0 0.00001534 63887.98047 65181.55469 65645.0 0.00001523 63920.58203 65676.70313 66236.0 0.00001510 63953.42578 66316.50781 66879.0 0.00001495 63986.53125 67060.57031 67462.0 0.00001482 64019.89453 67759.14063 67819.0 0.00001475 64053.51172 68173.22656 67869.0 0.00001473 64087.39844 68179.46094 67709.0 0.00001477 64121.55859 67878.53125 67431.0 0.00001483 64155.96875 67394.71094 67034.0 0.00001492 64190.66016 66817.32813 66536.0 0.00001503 64225.62891 66260.42969 66044.0 0.00001514 64260.87891 65806.71094 65575.0 0.00001525 64296.40625 65478.69922 65204.0 0.00001534 64332.23047 65256.23438 64922.0 0.00001540 64368.33594 65117.63281 64733.0 0.00001545 64404.74219 65040.75781 64665.0 0.00001546 64441.42969 65008.45703 64643.0 0.00001547 64478.43750 65009.32031 64678.0 0.00001546 64515.72266 65037.26172 64754.0 0.00001544 64553.33203 65080.34766 64786.0 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67402.0 . . . 67403.0 . . . 67356.0 . . . 67277.0 . . . 67224.0 . . . 67239.0 . . . 67258.0 . . . 67271.0 . . . 67316.0 . . . 67339.0 . . . 67360.0 . . . 67376.0 . . . 67403.0 . . . 67476.0 . . . 67514.0 . . . 67625.0 . . . 67773.0 . . . 67985.0 . . . 68186.0 . . . 68369.0 . . . 68470.0 . . . 68519.0 . . . 68504.0 . . . 68446.0 . . . 68305.0 . . . 68191.0 . . . 68156.0 . . . 68174.0 . . . 68268.0 . . . 68356.0 . . . 68381.0 . . . 68294.0 . . . 68098.0 . . . 67860.0 . . . 67646.0 . . . 67485.0 . . . 67339.0 . . . 67186.0 . . . 67109.0 . . . 67073.0 . . . 67068.0 . . . 67077.0 . . . 67118.0 . . . 67225.0 . . . 67343.0 . . . 67390.0 . . . 67372.0 . . . 67407.0 . . . 67520.0 . . . 67706.0 . . . 67901.0 . . . 68025.0 . . . 67984.0 . . . 67954.0 . . . 68027.0 . . . 68035.0 . . . 67900.0 . . . 67658.0 . . . 67459.0 . . . 67345.0 . . . 67312.0 . . . 67303.0 . . . 67296.0 . . . 67317.0 . . . 67378.0 . . . 67406.0 . . . 67394.0 . . . 67403.0 . . . 67480.0 . . . 67640.0 . . . 67809.0 . . . 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70035.0 . . . 70230.0 . . . 70297.0 . . . 70192.0 . . . 70047.0 . . . 69918.0 . . . 69881.0 . . . 69890.0 . . . 69996.0 . . . 70076.0 . . . 70012.0 . . . 69909.0 . . . 69781.0 . . . 69699.0 . . . 69642.0 . . . 69573.0 . . . 69522.0 . . . 69483.0 . . . 69495.0 . . . 69483.0 . . . 69443.0 . . . 69383.0 . . . 69313.0 . . . 69248.0 . . . 69197.0 . . . 69246.0 . . . 69212.0 . . . 69215.0 . . . 69288.0 . . . 69386.0 . . . 69454.0 . . . 69558.0 . . . 69666.0 . . . 69685.0 . . . 69604.0 . . . 69429.0 . . . 69242.0 . . . 69033.0 . . . 68867.0 . . . 68757.0 . . . 68678.0 . . . 68589.0 . . . 68560.0 . . . 68626.0 . . . 68627.0 . . . 68582.0 . . . 68632.0 . . . 68680.0 . . . 68704.0 . . . 68803.0 . . . 68909.0 . . . 69078.0 . . . 69241.0 . . . 69377.0 . . . 69352.0 . . . 69295.0 . . . 69139.0 . . . 68974.0 . . . 68885.0 . . . 68849.0 . . . 68901.0 . . . 68911.0 . . . 68903.0 . . . 68950.0 . . . 69044.0 . . . 69049.0 . . . 69069.0 . . . 69076.0 . . . 69035.0 . . . 68971.0 . . . 68969.0 . . . 68936.0 . . . 68904.0 . . . 68933.0 . . . 69006.0 . . . 69088.0 . . . 69239.0 . . . 69364.0 . . . 69421.0 . . . 69373.0 . . . 69267.0 . . . 69188.0 . . . 69130.0 . . . 69024.0 . . . 68997.0 . . . 68948.0 . . . 68917.0 . . . 68947.0 . . . 69009.0 . . . 69081.0 . . . 69191.0 . . . 69314.0 . . . 69414.0 . . . 69507.0 . . . 69734.0 . . . 69993.0 . . . 70455.0 . . . 70914.0 . . . 70976.0 . . . 70565.0 . . . 70073.0 . . . 69737.0 . . . 69520.0 . . . 69375.0 . . . 69383.0 . . . 69433.0 . . . 69543.0 . . . 69663.0 . . . 69744.0 . . . 69715.0 . . . 69790.0 . . . 69863.0 . . . 69926.0 . . . 69992.0 . . . 70115.0 . . . 70194.0 . . . 70384.0 . . . 70689.0 . . . 70961.0 . . . 71061.0 . . . 71013.0 . . . 70834.0 . . . 70500.0 . . . 70169.0 . . . 69904.0 . . . 69768.0 . . . 69672.0 . . . 69753.0 . . . 69918.0 . . . 70244.0 . . . 70546.0 . . . 70705.0 . . . 70406.0 . . . 69924.0 . . . 69507.0 . . . 69173.0 . . . 69083.0 . . . 68969.0 . . . 68926.0 . . . 68901.0 . . . 69026.0 . . . 69079.0 . . . 69087.0 . . . 69128.0 . . . 69202.0 . . . 69294.0 . . . 69393.0 . . . 69657.0 . . . 69836.0 . . . 69974.0 . . . 69969.0 . . . 69910.0 . . . 69705.0 . . . 69622.0 . . . 69504.0 . . . 69426.0 . . . 69395.0 . . . 69376.0 . . . 69337.0 . . . 69331.0 . . . 69422.0 . . . 69399.0 . . . 69319.0 . . . 69293.0 . . . 69261.0 . . . 69261.0 . . . 69287.0 . . . 69329.0 . . . 69233.0 . . . 69211.0 . . . 69170.0 . . . 69096.0 . . . 69081.0 . . . 69019.0 . . . 69026.0 . . . 69033.0 . . . 69143.0 . . . 69207.0 . . . 69299.0 . . . 69473.0 . . . 69502.0 . . . 69518.0 . . . 69418.0 . . . 69345.0 . . . 69246.0 . . . 69162.0 . . . 69186.0 . . . 69064.0 . . . 69098.0 . . . 69066.0 . . . 69019.0 . . . 68992.0 . . . 68972.0 . . . 69009.0 . . . 68973.0 . . . 69069.0 . . . 69135.0 . . . 69190.0 . . . 69199.0 . . . 69177.0 . . . 69202.0 . . . 69373.0 . . . 69494.0 . . . 69575.0 . . . 69693.0 . . . 69879.0 . . . 70054.0 . . . 70253.0 . . . 70589.0 . . . 70611.0 . . . 70653.0 . . . 70804.0 . . . 70821.0 . . . 71055.0 . . . 71721.0 . . . 72908.0 . . . 75210.0 . . . 76165.0 . . . 74169.0 . . . 72595.0 . . . 71747.0 . . . 71131.0 . . . 70983.0 . . . 71009.0 . . . 71105.0 . . . 71191.0 . . . 71162.0 . . . 71102.0 . . . 71089.0 . . . 71085.0 . . . 71248.0 . . . 71384.0 . . . 71489.0 . . . 71627.0 . . . 71692.0 . . . 71814.0 . . . 71933.0 . . . 71897.0 . . . 72010.0 . . . 71920.0 . . . 71931.0 . . . 72066.0 . . . 72209.0 . . . 72454.0 . . . 72506.0 . . . 72648.0 . . . 72822.0 . . . 72825.0 . . . 73043.0 . . . 73211.0 . . . 73347.0 . . . 73635.0 . . . 73718.0 . . . 73748.0 . . . 73758.0 . . . 73435.0 . . . 73290.0 . . . 73019.0 . . . 72709.0 . . . 72568.0 . . . 72397.0 . . . 72278.0 . . . 72213.0 . . . 72101.0 . . . 72119.0 . . . 72063.0 . . . 71958.0 . . . 71927.0 . . . 71906.0 . . . 71959.0 . . . 71910.0 . . . 71746.0 . . . 71877.0 . . . 71881.0 . . . 71820.0 . . . 71970.0 . . . 72005.0 . . . 72045.0 . . . 72175.0 . . . 72145.0 . . . 72286.0 . . . 72456.0 . . . 72441.0 . . . 72495.0 . . . 72414.0 . . . 72194.0 . . . 72138.0 . . . 71935.0 . . . 71669.0 . . . 71755.0 . . . 71674.0 . . . 71552.0 . . . 71624.0 . . . 71563.0 . . . 71627.0 . . . 71472.0 . . . 71386.0 . . . 71412.0 . . . 71359.0 . . . 71325.0 . . . 71473.0 . . . 71403.0 . . . 71479.0 . . . 71537.0 . . . 71318.0 . . . 71270.0 . . . 71363.0 . . . 71147.0 . . . 71189.0 . . . 71116.0 . . . 70613.0 . . . 70565.0 . . . 70493.0 . . . 70312.0 . . . 70309.0 . . . 70107.0 . . . 69922.0 . . . 70160.0 . . . 69777.0 . . . 69503.0 . . . 69626.0 . . . 69274.0 . . . 69086.0 . . . 69270.0 . . . 69109.0 . . . 69073.0 . . . 69130.0 . . . 68545.0 . . . 68375.0 . . . 68554.0 . . . 68344.0 . . . 68334.0 . . . 69202.0 . . . 69698.0 . . . 69446.0 . . . 69667.0 . . . 69436.0 . . . 69149.0 . . . 69655.0 . . . 69097.0 . . . 68554.0 . . . 68979.0 . . . 68300.0 . . . 67725.0 . . . 68137.0 . . . 66772.0 . . . 66392.0 . . . 67250.0 . . . 67058.0 . . . 69863.0 . . . 72091.0 . . . 72156.0 . . . 72386.0 . . . 72644.0 . . . 72370.0 . . . 72244.0 . . . 72223.0 . . . 72197.0 . . . 72442.0 . . . 72233.0 . . . 72126.0 . . . 72101.0 . . . 72011.0 . . . 71505.0 . . . 71786.0 . . . 73118.0 . . . 73132.0 . . . 73396.0 . . . _pd_meas_number_of_points 2462 _pd_proc_number_of_points 2462 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 0 1 1 o 66.310 82.973 0.00 9.34446 0.50 0 0 2 o 1102.509 1253.194 0.00 6.91296 1.99 0 2 0 o 37019.89 35945.92 0.00 6.33931 77.59 0 1 2 o 8998.551 9096.714 0.00 6.06939 32.45 0 2 1 o 461.931 887.557 180.00 5.76246 1.09 1 0 0 o 7348.598 7893.411 180.00 4.57303 9.27 0 2 2 o 1200.065 1130.967 0.00 4.67223 2.25 1 1 0 o 28.264 29.198 0.00 4.30176 0.10 0 1 3 o 2349.433 1605.079 0.00 4.33136 3.75 1 1 1 o 2782.265 2841.671 180.00 4.13357 3.54 1 1 -1 o 444.974 286.614 0.00 4.08199 0.04 1 0 2 o 8429.802 9484.937 0.00 3.85601 5.88 0 3 1 o 1070.607 997.928 0.00 4.04161 0.87 1 0 -2 o 36677.52 36280.67 180.00 3.77340 27.36 1 1 2 o 20.399 16.886 0.00 3.68916 0.01 0 2 3 o 48.603 44.476 180.00 3.72767 0.03 1 2 0 o 16083.461 15461.317 180.00 3.70875 22.28 1 2 1 o 5830.707 5494.639 0.00 3.59934 7.78 1 1 -2 o 830.414 768.561 0.00 3.61662 1.22 0 3 2 o 4468.239 4232.980 0.00 3.60577 5.81 1 2 -1 o 11420.548 10389.419 180.00 3.56513 12.23 0 0 4 o 2710.486 1351.151 180.00 3.45648 1.23 0 1 4 o 7.185 5.168 0.00 3.33477 0.00 1 2 2 o 1710.576 1744.134 0.00 3.29442 1.80 1 1 3 o 0.000 923.209 180.00 3.18001 0.00 1 2 -2 o 93295.25 93242.05 180.00 3.24246 100.00 0 4 0 o 27122.244 28526.068 0.00 3.16966 14.23 0 3 3 o 1225.340 1227.980 0.00 3.11482 1.02 0 4 1 o 231.824 263.914 180.00 3.08951 0.12 1 1 -3 o 692.817 700.765 180.00 3.11055 0.19 1 3 0 o 15422.182 15765.183 180.00 3.10376 16.48 1 3 1 o 0.000 1892.439 180.00 3.03878 0.00 0 2 4 o 11806.075 12515.521 180.00 3.03470 10.66 1 3 -1 o 9825.954 10400.486 180.00 3.01810 12.55 1 2 3 o 1260.383 1361.881 180.00 2.91667 1.76 0 4 2 o 6986.432 5164.349 0.00 2.88123 4.12 1 2 -3 o 2344.613 2461.778 180.00 2.86280 2.71 1 3 2 o 45.435 71.277 0.00 2.84851 0.03 1 0 4 o 26775.537 30350.813 0.00 2.78918 9.02 1 1 4 o 0.000 226.936 180.00 2.72405 0.00 1 3 -2 o 0.000 557.371 0.00 2.81472 0.00 1 0 -4 o 13.727 16.676 180.00 2.72675 0.04 0 1 5 o 56.351 419.511 0.00 2.70168 0.01 0 3 4 o 1522.999 1131.509 0.00 2.67558 0.49 1 1 -4 o 96.432 82.231 180.00 2.66579 0.08 0 4 3 o 8729.954 8678.361 180.00 2.61161 6.39 1 4 0 o 3443.600 3430.277 180.00 2.60508 4.42 1 2 4 o 32814.762 33674.461 0.00 2.55300 21.66 1 3 3 o 7929.079 8061.480 180.00 2.59364 6.46 1 4 1 o 4868.722 4774.153 0.00 2.56630 1.13 1 3 -3 o 9046.139 9252.243 0.00 2.55554 7.16 1 4 -1 o 1355.736 1378.455 0.00 2.55381 1.61 0 2 5 o 75.894 72.120 180.00 2.53456 0.05 1 2 -4 o 48.224 144.386 0.00 2.50486 0.02 0 5 1 o 80.952 162.104 0.00 2.49412 0.03 1 4 2 o 2370.779 2479.416 0.00 2.44859 1.76 1 4 -2 o 28083.229 29005.064 180.00 2.42702 13.78 1 1 5 o 13713.594 13521.877 0.00 2.34985 8.40 0 5 2 o 2341.494 1951.570 0.00 2.38062 0.73 1 3 4 o 1527.765 1402.503 180.00 2.32791 0.77 0 3 5 o 65.671 57.903 0.00 2.31390 0.02 0 0 6 o 64047.54 60608.63 180.00 2.30432 12.89 0 4 4 o 16685.559 16841.039 180.00 2.33612 7.83 2 0 0 o 778.245 749.654 180.00 2.28652 0.25 1 1 -5 o 48.171 45.632 180.00 2.30300 0.01 0 1 6 o 2769.260 2045.030 0.00 2.26718 0.50 1 3 -4 o 372.344 367.027 0.00 2.29124 0.57 2 1 0 o 229.499 236.206 0.00 2.25022 0.52 1 4 3 o 1738.618 1576.636 180.00 2.28098 1.10 1 2 5 o 1526.924 1266.904 0.00 2.23739 1.19 2 1 1 o 14401.650 13588.876 0.00 2.22919 6.42 1 4 -3 o 100.983 98.460 180.00 2.25493 0.04 2 1 -1 o 971.722 930.260 0.00 2.21288 0.37 0 5 3 o 724.121 657.829 0.00 2.22164 0.32 2 0 2 o 12817.244 12375.535 180.00 2.18624 3.48 1 5 0 o 1720.104 1611.636 180.00 2.21762 1.55 0 2 6 o 24467.645 25951.939 180.00 2.16568 9.79 1 2 -5 o 3771.512 3648.329 180.00 2.19684 1.01 1 5 1 o 2954.125 2800.983 180.00 2.19355 1.66 2 0 -2 o 18403.742 17464.041 0.00 2.15578 2.94 2 1 2 o 465.126 433.499 180.00 2.15445 0.61 1 5 -1 o 5438.193 5272.753 180.00 2.18574 0.84 2 2 1 o 831.092 827.058 0.00 2.13250 0.75 2 1 -2 o 0.000 2.771 0.00 2.12528 0.00 2 2 0 o 565.714 503.378 180.00 2.15088 0.51 1 4 4 o 34614.723 35066.848 0.00 2.09391 13.60 1 5 2 o 1637.348 1432.684 180.00 2.11867 0.74 2 2 -1 o 0.000 1927.438 180.00 2.11821 0.00 0 4 5 o 345.956 352.123 0.00 2.08370 0.07 0 6 0 o 24016.066 27007.895 0.00 2.11310 5.62 1 3 5 o 11834.798 11558.786 0.00 2.08122 6.95 1 0 6 o 222.814 201.901 0.00 2.07757 0.24 1 5 -2 o 488.855 520.021 0.00 2.10466 0.11 2 2 2 o 26679.256 25412.697 180.00 2.06679 8.74 0 6 1 o 188.754 199.632 0.00 2.08885 0.06 1 1 6 o 311.708 278.963 0.00 2.05023 0.22 1 3 -5 o 1573.902 1440.623 180.00 2.04846 2.19 0 5 4 o 585.763 550.865 0.00 2.04455 0.26 2 2 -2 o 10573.694 10188.804 0.00 2.04099 0.40 2 1 3 o 20203.018 19238.129 180.00 2.04078 10.01 1 4 -4 o 0.000 1609.610 0.00 2.06711 0.00 1 0 -6 o 18103.967 17076.898 0.00 2.03865 2.62 0 3 6 o 61.461 51.505 180.00 2.02313 0.02 0 6 2 o 130.175 115.990 0.00 2.02080 0.03 1 1 -6 o 717.226 706.194 0.00 2.01279 0.20 1 5 3 o 3109.092 3037.212 180.00 2.00728 0.48 2 1 -3 o 1436.396 1470.751 0.00 2.00385 0.82 2 3 1 o 5865.403 5711.428 0.00 1.99600 1.40 2 3 0 o 0.000 137.607 0.00 2.01105 0.00 1 2 6 o 947.389 1246.771 0.00 1.97425 0.38 2 2 3 o 0.000 239.722 0.00 1.96581 0.00 1 5 -3 o 14.059 11.787 180.00 1.98946 0.02 2 3 -1 o 4756.896 4541.676 0.00 1.98427 1.17 2 0 4 o 2390.244 2490.508 180.00 1.92801 0.42 0 1 7 o 5730.639 4894.492 180.00 1.95159 0.86 2 3 2 o 0.000 2725.819 180.00 1.94181 0.00 1 2 -6 o 13618.511 13261.375 0.00 1.94076 4.52 2 2 -3 o 1.872 1.894 180.00 1.93274 0.00 0 6 3 o 17269.994 17543.324 180.00 1.92082 4.54 2 3 -2 o 51.016 51.690 180.00 1.92037 0.07 1 4 5 o 3108.842 2820.823 180.00 1.90896 0.48 2 1 4 o 0.000 2.469 0.00 1.90609 0.00 1 6 0 o 5498.071 5468.271 180.00 1.91822 3.53 2 0 -4 o 11540.207 12994.897 0.00 1.88670 1.93 0 2 7 o 2312.457 2475.297 0.00 1.88572 0.52 1 4 -5 o 6485.938 6261.905 180.00 1.88358 1.06 1 6 1 o 5390.215 5638.072 0.00 1.90258 2.30 1 5 4 o 3891.837 3660.724 0.00 1.87625 0.61 1 6 -1 o 599.664 691.930 0.00 1.89747 0.11 0 5 5 o 24.412 27.578 180.00 1.86889 0.01 2 1 -4 o 596.645 655.987 0.00 1.86615 0.08 1 3 6 o 2464.672 2639.531 0.00 1.86446 1.61 0 4 6 o 15332.486 16286.197 180.00 1.86383 2.68 2 3 3 o 0.000 1671.594 180.00 1.85735 0.00 1 5 -4 o 5470.509 5403.359 0.00 1.85689 1.93 1 6 2 o 1669.737 1621.702 0.00 1.85310 0.59 2 2 4 o 800.351 831.198 180.00 1.84458 0.08 1 6 -2 o 17437.543 18005.311 180.00 1.84370 4.21 2 4 1 o 9.001 9.485 0.00 1.84256 0.01 1 3 -6 o 1506.401 2017.039 0.00 1.83618 1.13 1 1 7 o 9857.247 10263.383 0.00 1.81023 1.27 2 4 -1 o 0.000 2940.818 180.00 1.83331 0.00 2 4 0 o 0.067 0.064 180.00 1.85437 0.00 2 3 -3 o 208.028 389.357 0.00 1.82938 0.27 2 2 -4 o 18948.873 19755.285 0.00 1.80831 6.50 0 6 4 o 6558.776 7280.014 180.00 1.80288 2.14 2 4 2 o 11366.255 12840.726 180.00 1.79967 3.88 0 7 1 o 4349.270 4724.498 0.00 1.79589 1.12 0 3 7 o 7896.421 8790.740 180.00 1.78936 2.75 2 1 5 o 8192.121 8217.758 180.00 1.76547 0.83 2 4 -2 o 9385.134 9968.963 0.00 1.78256 2.53 1 2 7 o 0.000 486.744 180.00 1.75729 0.00 1 1 -7 o 641.938 699.326 180.00 1.78009 0.17 1 6 3 o 140.216 163.669 0.00 1.77717 0.03 1 6 -3 o 386.349 386.640 180.00 1.76477 0.53 2 3 4 o 2130.163 2197.840 180.00 1.75410 1.15 0 7 2 o 4426.813 4648.434 0.00 1.75209 0.70 0 0 8 o 540.236 415.930 0.00 1.72824 0.06 1 5 5 o 5390.315 4497.731 0.00 1.73971 1.04 2 2 5 o 72.452 71.276 0.00 1.71626 0.02 1 4 6 o 1415.574 1022.042 180.00 1.73758 0.23 0 1 8 o 311.344 317.937 180.00 1.71240 0.04 2 4 3 o 0.000 547.286 0.00 1.73182 0.00 1 2 -7 o 47.366 32.287 0.00 1.72968 0.01 2 1 -5 o 7080.601 6391.863 180.00 1.72589 1.47 2 3 -4 o 571.763 534.263 180.00 1.72282 0.34 1 5 -5 o 0.000 13.076 180.00 1.72044 0.00 1 4 -6 o 11339.230 11358.064 0.00 1.71462 2.92 2 4 -3 o 1120.686 1193.642 0.00 1.70908 0.37 0 5 6 o 1772.215 1871.993 180.00 1.70535 0.28 1 3 7 o 4566.792 4426.128 0.00 1.67852 2.04 2 5 0 o 0.073 0.112 0.00 1.69810 0.00 0 4 7 o 521.092 493.438 0.00 1.67631 0.11 2 5 1 o 2314.345 2660.221 0.00 1.68901 0.90 0 2 8 o 2769.957 2495.154 0.00 1.66739 0.37 0 7 3 o 266.874 277.143 0.00 1.68572 0.04 1 6 4 o 11208.741 11339.289 0.00 1.68431 1.24 1 7 0 o 3149.523 3158.585 180.00 1.68396 1.83 2 5 -1 o 8273.210 8125.064 0.00 1.68188 1.06 2 2 -5 o 0.000 91.713 0.00 1.67983 0.00 0 6 5 o 6953.259 6760.930 0.00 1.67898 2.10 1 7 1 o 2950.806 2654.822 180.00 1.67335 0.88 1 6 -4 o 131.078 117.756 180.00 1.67027 0.17 1 7 -1 o 301.587 271.335 180.00 1.66987 0.15 2 3 5 o 11772.947 11516.048 180.00 1.64266 7.86 2 0 6 o 2904.250 2834.154 0.00 1.64251 0.48 2 5 2 o 1191.584 857.877 0.00 1.65579 0.18 1 3 -7 o 4092.174 2996.767 0.00 1.65442 0.51 1 0 8 o 8528.469 8422.353 180.00 1.62937 1.21 2 1 6 o 297.823 294.713 180.00 1.62889 0.00 2 4 4 o 4752.217 4378.500 180.00 1.64721 1.20 2 5 -2 o 0.000 13568.679 0.00 1.64244 0.00 1 7 2 o 837.717 837.527 180.00 1.63939 0.25 1 1 8 o 0.000 616.708 180.00 1.61608 0.00 1 7 -2 o 4.301 4.197 0.00 1.63287 0.00 1 5 6 o 2697.510 3053.557 0.00 1.60705 0.22 2 0 -6 o 856.302 892.615 180.00 1.60431 0.74 1 0 -8 o 0.000 13511.090 0.00 1.60421 0.00 2 4 -4 o 32867.203 29979.430 0.00 1.62123 8.72 0 3 8 o 932.730 856.971 180.00 1.59965 0.24 1 1 -8 o 3652.611 1891.147 180.00 1.59152 0.52 2 3 -5 o 130.384 131.443 180.00 1.61063 0.01 2 2 6 o 0.000 2011.280 0.00 1.59000 0.00 0 7 4 o 195.972 205.062 0.00 1.60431 0.04 1 4 7 o 825.977 810.096 180.00 1.58415 0.26 2 5 3 o 0.000 1996.773 180.00 1.60249 0.00 1 2 8 o 0.000 2623.042 180.00 1.57808 0.00 2 1 -6 o 153.450 77.581 180.00 1.59161 0.17 1 5 -6 o 0.000 3.233 0.00 1.58883 0.00 1 7 3 o 633.155 590.519 0.00 1.58612 0.23 0 8 0 o 17294.541 17276.832 0.00 1.58483 2.28 2 5 -3 o 0.000 1402.983 0.00 1.58442 0.00 1 6 5 o 3204.495 3199.250 180.00 1.58345 0.82 1 4 -7 o 0.000 941.354 0.00 1.56384 0.00 1 7 -3 o 1466.388 1442.478 180.00 1.57728 1.76 0 5 7 o 5586.387 5881.924 180.00 1.55821 0.62 0 6 6 o 16401.984 17302.043 180.00 1.55741 3.44 0 8 1 o 211.264 244.433 180.00 1.57452 0.04 2 2 -6 o 3071.967 3209.711 180.00 1.55527 0.25 1 2 -8 o 19014.613 19926.957 0.00 1.55519 1.57 2 4 5 o 157.326 165.368 0.00 1.55390 0.07 1 6 -5 o 3615.647 3783.094 180.00 1.56888 0.28 2 6 0 o 45.729 50.796 180.00 1.55188 0.01 2 6 1 o 0.000 214.865 180.00 1.54493 0.00 0 8 2 o 406.834 1111.719 0.00 1.54475 0.05 _reflns_number_total 225 _reflns_limit_h_min 0 _reflns_limit_h_max 3 _reflns_limit_k_min 0 _reflns_limit_k_max 8 _reflns_limit_l_min -8 _reflns_limit_l_max 9 _reflns_d_resolution_high 1.545 _reflns_d_resolution_low 9.344 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#