#------------------------------------------------------------------------------ #$Date: 2011-06-21 20:58:06 +0300 (Tue, 21 Jun 2011) $ #$Revision: 21043 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7205890.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7205890 loop_ _publ_author_name 'Khavasi, Hamid Reza' 'Salimi, Ali Reza' 'Eshtiagh-Hosseini, Hossein' 'Amini, Mostafa M.' _publ_section_title ; C--H⋯\p synthon repetitivity in coordination compounds, established from single-crystal and powder diffraction ; _journal_issue 11 _journal_name_full CrystEngComm _journal_page_first 3710 _journal_volume 13 _journal_year 2011 _chemical_formula_sum 'C20 H18 Br2 Hg N6 O2 S2' _chemical_formula_weight 798.92 _chemical_name_common 'from C:/gsas/MyWork/TTT4-EDITED.CIF' _chemical_name_systematic ' ?' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_date 2010-06-03T12:43 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2010-06-03T12:43 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 94.530(5) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 7.798(5) _cell_length_b 34.458(24) _cell_length_c 9.449(7) _cell_measurement_temperature 298 _cell_volume 2531(3) _computing_structure_refinement GSAS _diffrn_ambient_temperature 298 _diffrn_measurement_device_type 'STOE STADI P' _diffrn_radiation_polarisn_ratio 0.5 _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5406 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2010-06-03T12:43|TTT|Hg-TTT|STOE _pd_calc_method 'Rietveld Refinement' _pd_char_colour White _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.02 _pd_meas_2theta_range_max 60.0 _pd_meas_2theta_range_min 1.0 _pd_meas_number_of_points 2951 _pd_phase_name 'from C:/gsas/MyWork/TTT4-EDITED.CIF' _pd_proc_2theta_range_inc 0.02 _pd_proc_2theta_range_max 59.99243 _pd_proc_2theta_range_min 0.99243 _pd_proc_info_datetime 2010-06-03T12:43:45 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 36 terms. Shifted Chebyshev function of 1st kind 1: 68.2905 2: -2.44408 3: 3.17165 4: -11.1095 5: 8.95206 6: -6.65143 7: 5.39665 8: -3.98383 9: 2.31076 10: -4.86239 11: -0.489902 12: -1.98052 13: -1.32591 14: -1.85940 15: 6.722680E-0216: 0.712394 17: -0.764920 18: -1.17641 19: 0.495157 20: -0.509146 21: -2.61743 22: -1.67187 23: -3.23914 24: -2.39671 25: -2.11772 26: -0.867092 27: -1.02247 28: -0.439332 29: -1.72505 30: -1.22408 31: -1.07320 32: -1.45194 33: -1.95907 34: 0.318968 35: -1.22600 36: 1.64266 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_pref_orient_corr ; Spherical Harmonic ODF Spherical harmonic order= 18 The sample symmetry is: cylindrical (fiber texture) Index = 2 0 -2 Coeff= -0.1719 Index = 2 0 0 Coeff= -0.1248 Index = 2 0 2 Coeff= -0.4701 Index = 4 0 -4 Coeff= -0.1245 Index = 4 0 -2 Coeff= -0.0245 Index = 4 0 0 Coeff= 0.2671 Index = 4 0 2 Coeff= 0.1445 Index = 4 0 4 Coeff= 0.0737 Index = 6 0 -6 Coeff= -0.4781 Index = 6 0 -4 Coeff= 0.1385 Index = 6 0 -2 Coeff= -0.1872 Index = 6 0 0 Coeff= -0.1132 Index = 6 0 2 Coeff= -0.1233 Index = 6 0 4 Coeff= 0.1838 Index = 6 0 6 Coeff= 0.2308 Index = 8 0 -8 Coeff= -0.1892 Index = 8 0 -6 Coeff= 0.3290 Index = 8 0 -4 Coeff= -0.5070 Index = 8 0 -2 Coeff= 0.2748 Index = 8 0 0 Coeff= 0.8542 Index = 8 0 2 Coeff= 0.0720 Index = 8 0 4 Coeff= -0.0857 Index = 8 0 6 Coeff= 0.0851 Index = 8 0 8 Coeff= 0.3902 Index = 10 0-10 Coeff= -0.2386 Index = 10 0 -8 Coeff= -0.0092 Index = 10 0 -6 Coeff= -0.0209 Index = 10 0 -4 Coeff= 0.3560 Index = 10 0 -2 Coeff= 0.5864 Index = 10 0 0 Coeff= -0.3571 Index = 10 0 2 Coeff= -0.0867 Index = 10 0 4 Coeff= 0.0909 Index = 10 0 6 Coeff= -0.1655 Index = 10 0 8 Coeff= -0.5149 Index = 10 0 10 Coeff= 0.5822 Index = 12 0-12 Coeff= -0.1216 Index = 12 0-10 Coeff= 0.1471 Index = 12 0 -8 Coeff= 0.1892 Index = 12 0 -6 Coeff= -0.5588 Index = 12 0 -4 Coeff= 0.1188 Index = 12 0 -2 Coeff= -0.1685 Index = 12 0 0 Coeff= 0.0005 Index = 12 0 2 Coeff= -0.1494 Index = 12 0 4 Coeff= -0.4557 Index = 12 0 6 Coeff= 0.2758 Index = 12 0 8 Coeff= -0.0640 Index = 12 0 10 Coeff= -0.4049 Index = 12 0 12 Coeff= -0.2339 Index = 14 0-14 Coeff= -0.9886 Index = 14 0-12 Coeff= 0.5231 Index = 14 0-10 Coeff= 0.0715 Index = 14 0 -8 Coeff= -0.1735 Index = 14 0 -6 Coeff= 0.4445 Index = 14 0 -4 Coeff= 0.2736 Index = 14 0 -2 Coeff= -0.0154 Index = 14 0 0 Coeff= -0.5122 Index = 14 0 2 Coeff= -0.2097 Index = 14 0 4 Coeff= -0.2224 Index = 14 0 6 Coeff= -0.1268 Index = 14 0 8 Coeff= 0.3041 Index = 14 0 10 Coeff= 0.2068 Index = 14 0 12 Coeff= 0.2737 Index = 14 0 14 Coeff= 0.4275 Index = 16 0-16 Coeff= -0.3172 Index = 16 0-14 Coeff= -0.0879 Index = 16 0-12 Coeff= -0.0171 Index = 16 0-10 Coeff= -0.5388 Index = 16 0 -8 Coeff= 0.0381 Index = 16 0 -6 Coeff= 0.2226 Index = 16 0 -4 Coeff= -0.0739 Index = 16 0 -2 Coeff= 0.0672 Index = 16 0 0 Coeff= -0.2666 Index = 16 0 2 Coeff= -0.3055 Index = 16 0 4 Coeff= -0.1990 Index = 16 0 6 Coeff= -0.1212 Index = 16 0 8 Coeff= -0.4073 Index = 16 0 10 Coeff= 1.2999 Index = 16 0 12 Coeff= -0.3032 Index = 16 0 14 Coeff= -0.0037 Index = 16 0 16 Coeff= 0.9232 Index = 18 0-18 Coeff= 0.1393 Index = 18 0-16 Coeff= -0.4314 Index = 18 0-14 Coeff= -0.0855 Index = 18 0-12 Coeff= -0.6451 Index = 18 0-10 Coeff= -0.3520 Index = 18 0 -8 Coeff= 0.0668 Index = 18 0 -6 Coeff= 0.0476 Index = 18 0 -4 Coeff= 0.1786 Index = 18 0 -2 Coeff= -0.2944 Index = 18 0 0 Coeff= -0.2182 Index = 18 0 2 Coeff= -0.2946 Index = 18 0 4 Coeff= -0.2891 Index = 18 0 6 Coeff= -0.1764 Index = 18 0 8 Coeff= -0.1214 Index = 18 0 10 Coeff= 0.4408 Index = 18 0 12 Coeff= 0.3835 Index = 18 0 14 Coeff= -0.4759 Index = 18 0 16 Coeff= -0.6005 Index = 18 0 18 Coeff= 0.7621 Prefered orientation correction range: Min= -1.01899, Max= 5.11552 ; _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. 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_prof_R_factor 0.0966 _pd_proc_ls_prof_wR_expected 0.0920 _pd_proc_ls_prof_wR_factor 0.1254 _pd_proc_number_of_points 2951 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.40 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 147 _refine_ls_number_restraints 103 _refine_ls_R_Fsqd_factor 0.08258 _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 1.676 _reflns_d_resolution_low 17.229 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 20 _reflns_limit_k_min 0 _reflns_limit_l_max 5 _reflns_limit_l_min -5 _reflns_number_total 570 _[local]_cod_data_source_file c0ce00981d.txt _[local]_cod_data_source_block TTT_publ _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (190 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (81 time). Automatic conversion script Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius ; _cod_original_cell_volume 2531(5) _cod_database_code 7205890 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 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 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 Hg Hg1 0.2466 0.07104 0.2554 1.0 Uiso 0.026(6) 4 Br Br1 0.2786 0.1082 0.4536 1.0 Uiso 0.049(6) 4 Br Br2 0.303 0.0236 0.0893 1.0 Uiso 0.049(6) 4 N N2 -0.0498 0.0511 0.3082 1.0 Uiso 0.062(6) 4 C C2 -0.097 0.0167 0.2526 1.0 Uiso 0.058(6) 4 C C1 -0.2155 -0.00612 0.3103 1.0 Uiso 0.058(6) 4 N N1 -0.2879 0.0041 0.4256 1.0 Uiso 0.062(6) 4 C C4 -0.2444 0.039 0.4853 1.0 Uiso 0.058(6) 4 C C3 -0.1214 0.06216 0.4263 1.0 Uiso 0.058(6) 4 N N3 -0.3493 0.0504 0.5865 1.0 Uiso 0.062(6) 4 C C5 -0.3112 0.0724 0.7056 1.0 Uiso 0.058(6) 4 O O1 -0.1681 0.0712 0.77 1.0 Uiso 0.074(6) 4 C C6 -0.462 0.09152 0.7642 1.0 Uiso 0.058(6) 4 C C7 -0.4078 0.12199 0.8715 1.0 Uiso 0.058(6) 4 C C10 -0.4613 0.16065 0.863 1.0 Uiso 0.058(6) 4 C C9 -0.4106 0.18462 0.9826 1.0 Uiso 0.058(6) 4 S S1 -0.2958 0.15631 1.0966 1.0 Uiso 0.065(6) 4 C C8 -0.3093 0.11325 0.9975 1.0 Uiso 0.058(6) 4 N N5 0.1806 0.12645 0.0771 1.0 Uiso 0.062(6) 4 C C12 0.1427 0.11611 -0.0539 1.0 Uiso 0.058(6) 4 C C11 0.1432 0.1424 -0.162 1.0 Uiso 0.058(6) 4 N N4 0.1825 0.1797 -0.1386 1.0 Uiso 0.062(6) 4 C C14 0.2208 0.19037 -0.0052 1.0 Uiso 0.058(6) 4 C C13 0.2206 0.16329 0.1057 1.0 Uiso 0.058(6) 4 N N6 0.258 0.2299 0.0195 1.0 Uiso 0.062(6) 4 C C15 0.311 0.24611 0.1447 1.0 Uiso 0.058(6) 4 O O2 0.326 0.2274 0.2526 1.0 Uiso 0.074(6) 4 C C16 0.3922 0.28574 0.1347 1.0 Uiso 0.058(6) 4 C C17 0.582 0.2853 0.1301 1.0 Uiso 0.058(6) 4 C C20 0.6946 0.2667 0.2306 1.0 Uiso 0.058(6) 4 C C19 0.8707 0.2665 0.1954 1.0 Uiso 0.058(6) 4 S S2 0.8781 0.2884 0.0428 1.0 Uiso 0.065(6) 4 C C18 0.6672 0.2985 0.0166 1.0 Uiso 0.058(6) 4 H H2A -0.04926 0.00761 0.17159 1.0 Uiso 0.074(6) 4 H H1A -0.25348 -0.02899 0.26495 1.0 Uiso 0.074(6) 4 H H3A -0.07909 0.08457 0.47245 1.0 Uiso 0.074(6) 4 H H3 -0.46529 0.04464 0.56628 1.0 Uiso 0.074(6) 4 H H6A -0.5492 0.10151 0.69638 1.0 Uiso 0.074(6) 4 H H6B -0.50275 0.06827 0.80672 1.0 Uiso 0.074(6) 4 H H10A -0.53684 0.16978 0.78907 1.0 Uiso 0.074(6) 4 H H9A -0.44317 0.2103 0.9986 1.0 Uiso 0.074(6) 4 H H8A -0.26142 0.0893 1.024 1.0 Uiso 0.074(6) 4 H H12A 0.12943 0.08991 -0.0767 1.0 Uiso 0.074(6) 4 H H11A 0.1239 0.13412 -0.25586 1.0 Uiso 0.074(6) 4 H H13A 0.24519 0.17113 0.19954 1.0 Uiso 0.074(6) 4 H H6 0.23668 0.24684 -0.05662 1.0 Uiso 0.074(6) 4 H H16A 0.37153 0.30134 0.2158 1.0 Uiso 0.074(6) 4 H H16B 0.34072 0.29772 0.05049 1.0 Uiso 0.074(6) 4 H H20A 0.6582 0.25485 0.31186 1.0 Uiso 0.074(6) 4 H H19A 0.96513 0.25798 0.25394 1.0 Uiso 0.074(6) 4 H H18A 0.6138 0.31022 -0.0646 1.0 Uiso 0.074(6) 4 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 Hg 4.0 0.000 0.000 20.6809 0.54500 19.0417 8.44840 21.6575 1.57290 5.96760 38.3246 12.6089 International_Tables_Vol_C Br 8.0 0.000 0.000 17.1789 2.17230 5.23580 16.5796 5.63770 0.26090 3.98510 41.4328 2.95570 International_Tables_Vol_C N 24.0 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 80.0 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 8.0 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 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 H 72.0 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 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 Br1 Hg1 Br2 159.717(12) 1_555 . 1_555 n C2 N2 C3 117.326(20) 1_555 . 1_555 n N2 C2 C1 122.012(31) 1_555 . 1_555 n N2 C2 H2A 120.382(20) 1_555 . 1_555 n C1 C2 H2A 117.605(33) 1_555 . 1_555 n C2 C1 N1 121.836(30) 1_555 . 1_555 n C2 C1 H1A 120.325(34) 1_555 . 1_555 n N1 C1 H1A 117.713(24) 1_555 . 1_555 n C1 N1 C4 118.129(20) 1_555 . 1_555 n N1 C4 C3 119.751(32) 1_555 . 1_555 n N1 C4 N3 113.680(26) 1_555 . 1_555 n C3 C4 N3 125.711(34) 1_555 . 1_555 n N2 C3 C4 120.892(30) 1_555 . 1_555 n N2 C3 H3A 117.915(26) 1_555 . 1_555 n C4 C3 H3A 120.945(34) 1_555 . 1_555 n C4 N3 C5 129.195(34) 1_555 . 1_555 n C4 N3 H3 114.92(4) 1_555 . 1_555 n C5 N3 H3 115.515(6) 1_555 . 1_555 n N3 C5 O1 121.181(17) 1_555 . 1_555 n N3 C5 C6 115.027(32) 1_555 . 1_555 n O1 C5 C6 122.86(4) 1_555 . 1_555 n C5 C6 C7 111.86(4) 1_555 . 1_555 n C5 C6 H6A 116.60(4) 1_555 . 1_555 n C5 C6 H6B 94.78(4) 1_555 . 1_555 n C7 C6 H6A 110.34(4) 1_555 . 1_555 n C7 C6 H6B 112.73(5) 1_555 . 1_555 n H6A C6 H6B 109.722(35) 1_555 . 1_555 n C6 C7 C10 124.266(32) 1_555 . 1_555 n C6 C7 C8 122.17(4) 1_555 . 1_555 n C10 C7 C8 113.337(11) 1_555 . 1_555 n C7 C10 C9 116.287(30) 1_555 . 1_555 n C7 C10 H10A 122.230(12) 1_555 . 1_555 n C9 C10 H10A 121.07(4) 1_555 . 1_555 n C10 C9 S1 105.92(5) 1_555 . 1_555 n C10 C9 H9A 127.730(21) 1_555 . 1_555 n S1 C9 H9A 126.113(30) 1_555 . 1_555 n C9 S1 C8 98.28(5) 1_555 . 1_555 n C7 C8 S1 106.161(35) 1_555 . 1_555 n C7 C8 H8A 126.959(10) 1_555 . 1_555 n S1 C8 H8A 126.88(4) 1_555 . 1_555 n C12 N5 C13 119.166(5) 1_555 . 1_555 n N5 C12 C11 121.11(4) 1_555 . 1_555 n N5 C12 H12A 119.9017(24) 1_555 . 1_555 n C11 C12 H12A 118.46(4) 1_555 . 1_555 n C12 C11 N4 121.92(4) 1_555 . 1_555 n C12 C11 H11A 119.91(4) 1_555 . 1_555 n N4 C11 H11A 118.006(8) 1_555 . 1_555 n C11 N4 C14 117.147(7) 1_555 . 1_555 n N4 C14 C13 120.84(4) 1_555 . 1_555 n N4 C14 N6 117.019(7) 1_555 . 1_555 n C13 C14 N6 122.13(4) 1_555 . 1_555 n N5 C13 C14 119.81(4) 1_555 . 1_555 n N5 C13 H13A 119.816(5) 1_555 . 1_555 n C14 C13 H13A 120.35(4) 1_555 . 1_555 n C14 N6 C15 126.374(12) 1_555 . 1_555 n C14 N6 H6 117.16(4) 1_555 . 1_555 n C15 N6 H6 116.31(5) 1_555 . 1_555 n N6 C15 O2 121.70(5) 1_555 . 1_555 n N6 C15 C16 114.953(25) 1_555 . 1_555 n O2 C15 C16 121.571(23) 1_555 . 1_555 n C15 C16 C17 114.601(22) 1_555 . 1_555 n C15 C16 H16A 111.005(32) 1_555 . 1_555 n C15 C16 H16B 106.959(27) 1_555 . 1_555 n C17 C16 H16A 105.057(7) 1_555 . 1_555 n C17 C16 H16B 109.521(22) 1_555 . 1_555 n H16A C16 H16B 109.67(5) 1_555 . 1_555 n C16 C17 C20 124.018(27) 1_555 . 1_555 n C16 C17 C18 124.114(20) 1_555 . 1_555 n C20 C17 C18 111.31(5) 1_555 . 1_555 n C17 C20 C19 113.91(4) 1_555 . 1_555 n C17 C20 H20A 122.97(4) 1_555 . 1_555 n C19 C20 H20A 123.097(7) 1_555 . 1_555 n C20 C19 S2 107.640(12) 1_555 . 1_555 n C20 C19 H19A 126.00(4) 1_555 . 1_555 n S2 C19 H19A 126.011(29) 1_555 . 1_555 n C19 S2 C18 97.090(13) 1_555 . 1_555 n C17 C18 S2 110.021(31) 1_555 . 1_555 n C17 C18 H18A 124.64(4) 1_555 . 1_555 n S2 C18 H18A 125.279(13) 1_555 . 1_555 n C10 H10A H16A 153.048(9) 1_555 . -2_466 n C16 H16A H10A 133.766(27) 1_555 . -2_665 n 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 Hg1 Br1 2.2661(12) . 1_555 n Hg1 Br2 2.3319(11) . 1_555 n Hg1 N2 2.4991(15) . 1_555 n Hg1 N5 2.5713(12) . 1_555 n Br1 Hg1 2.2661(12) . 1_555 n Br1 H6A 2.5753(14) . 1_655 n Br2 Hg1 2.3319(11) . 1_555 n N2 Hg1 2.4991(15) . 1_555 n N2 C2 1.3364(7) . 1_555 n N2 C3 1.3419(7) . 1_555 n N2 H2A 1.9781(10) . 1_555 n N2 H3A 1.9613(10) . 1_555 n C2 N2 1.3364(7) . 1_555 n C2 C1 1.3598(6) . 1_555 n C2 H2A 0.9315(5) . 1_555 n C2 H1A 2.0010(10) . 1_555 n C1 C2 1.3598(6) . 1_555 n C1 N1 1.3141(7) . 1_555 n C1 H2A 1.9724(9) . 1_555 n C1 H1A 0.9340(5) . 1_555 n N1 C1 1.3141(7) . 1_555 n N1 C4 1.3599(8) . 1_555 n N1 H1A 1.9341(10) . 1_555 n C4 N1 1.3599(8) . 1_555 n C4 C3 1.3972(6) . 1_555 n C4 N3 1.3643(6) . 1_555 n C4 H3A 2.0413(10) . 1_555 n C4 H3 1.9490(11) . 1_555 n C3 N2 1.3419(7) . 1_555 n C3 C4 1.3972(6) . 1_555 n C3 H3A 0.9341(5) . 1_555 n N3 C4 1.3643(6) . 1_555 n N3 C5 1.3699(7) . 1_555 n N3 H3 0.9310(6) . 1_555 n C5 N3 1.3699(7) . 1_555 n C5 O1 1.2288(7) . 1_555 n C5 C6 1.4921(7) . 1_555 n C5 H3 1.9601(8) . 1_555 n C5 H6B 1.8411(10) . 1_555 n O1 C5 1.2288(7) . 1_555 n C6 C5 1.4921(7) . 1_555 n C6 C7 1.4971(7) . 1_555 n C6 H6A 0.9606(4) . 1_555 n C6 H6B 0.9615(5) . 1_555 n C7 C6 1.4971(7) . 1_555 n C7 C10 1.3964(9) . 1_555 n C7 S1 2.5282(13) . 1_555 n C7 C8 1.3977(7) . 1_555 n C7 H6A 2.0405(10) . 1_555 n C7 H6B 2.0683(12) . 1_555 n C7 H10A 2.0512(10) . 1_555 n C7 H8A 2.0948(9) . 1_555 n C10 C7 1.3964(9) . 1_555 n C10 C9 1.4300(7) . 1_555 n C10 S1 2.4718(14) . 1_555 n C10 H10A 0.9322(4) . 1_555 n C9 C10 1.4300(7) . 1_555 n C9 S1 1.6616(7) . 1_555 n C9 H10A 2.0712(11) . 1_555 n C9 H9A 0.9362(6) . 1_555 n S1 C7 2.5282(13) . 1_555 n S1 C10 2.4718(14) . 1_555 n S1 C9 1.6616(7) . 1_555 n S1 C8 1.7533(9) . 1_555 n S1 H9A 2.3390(11) . 1_555 n S1 H8A 2.4297(15) . 1_555 n C8 C7 1.3977(7) . 1_555 n C8 S1 1.7533(9) . 1_555 n C8 H8A 0.9319(5) . 1_555 n N5 Hg1 2.5713(12) . 1_555 n N5 C12 1.2995(8) . 1_555 n N5 C13 1.3298(8) . 1_555 n N5 H12A 1.9403(9) . 1_555 n N5 H13A 1.9673(10) . 1_555 n C12 N5 1.2995(8) . 1_555 n C12 C11 1.3655(7) . 1_555 n C12 H12A 0.9320(6) . 1_555 n C12 H11A 2.0010(13) . 1_555 n C11 C12 1.3655(7) . 1_555 n C11 N4 1.3357(9) . 1_555 n C11 H12A 1.9865(12) . 1_555 n C11 H11A 0.9325(6) . 1_555 n N4 C11 1.3357(9) . 1_555 n N4 C14 1.3243(8) . 1_555 n N4 H11A 1.9553(10) . 1_555 n C14 N4 1.3243(8) . 1_555 n C14 C13 1.4032(7) . 1_555 n C14 N6 1.4083(9) . 1_555 n C14 H13A 2.0396(13) . 1_555 n C14 H6 2.0118(13) . 1_555 n C13 N5 1.3298(8) . 1_555 n C13 C14 1.4032(7) . 1_555 n C13 H13A 0.9322(6) . 1_555 n N6 C14 1.4083(9) . 1_555 n N6 C15 1.3435(7) . 1_555 n N6 H6 0.9310(5) . 1_555 n C15 N6 1.3435(7) . 1_555 n C15 O2 1.2041(6) . 1_555 n C15 C16 1.5113(9) . 1_555 n C15 H6 1.9444(13) . 1_555 n C15 H16A 2.0606(12) . 1_555 n C15 H16B 2.0103(11) . 1_555 n O2 C15 1.2041(6) . 1_555 n C16 C15 1.5113(9) . 1_555 n C16 C17 1.4842(10) . 1_555 n C16 H16A 0.9600(5) . 1_555 n C16 H16B 0.9561(5) . 1_555 n C17 C16 1.4842(10) . 1_555 n C17 C20 1.3971(6) . 1_555 n C17 S2 2.5148(15) . 1_555 n C17 C18 1.3824(7) . 1_555 n C17 H16A 1.9659(10) . 1_555 n C17 H16B 2.0163(12) . 1_555 n C17 H20A 2.0597(10) . 1_555 n C17 H18A 2.0628(12) . 1_555 n C20 C17 1.3971(6) . 1_555 n C20 C19 1.4383(9) . 1_555 n C20 S2 2.4812(11) . 1_555 n C20 H20A 0.9334(5) . 1_555 n C19 C20 1.4383(9) . 1_555 n C19 S2 1.6325(9) . 1_555 n C19 H20A 2.0990(11) . 1_555 n C19 H19A 0.9328(4) . 1_555 n S2 C17 2.5148(15) . 1_555 n S2 C20 2.4812(11) . 1_555 n S2 C19 1.6325(9) . 1_555 n S2 C18 1.6801(11) . 1_555 n S2 H19A 2.3077(12) . 1_555 n S2 H18A 2.3479(12) . 1_555 n C18 C17 1.3824(7) . 1_555 n C18 S2 1.6801(11) . 1_555 n C18 H18A 0.9352(4) . 1_555 n H2A N2 1.9781(10) . 1_555 n H2A C2 0.9315(5) . 1_555 n H2A C1 1.9724(9) . 1_555 n H1A C2 2.0010(10) . 1_555 n H1A C1 0.9340(5) . 1_555 n H1A N1 1.9341(10) . 1_555 n H3A N2 1.9613(10) . 1_555 n H3A C4 2.0413(10) . 1_555 n H3A C3 0.9341(5) . 1_555 n H3 C4 1.9490(11) . 1_555 n H3 N3 0.9310(6) . 1_555 n H3 C5 1.9601(8) . 1_555 n H6A Br1 2.5753(14) . 1_455 n H6A C6 0.9606(4) . 1_555 n H6A C7 2.0405(10) . 1_555 n H6A H6B 1.5718(7) . 1_555 n H6B C5 1.8411(10) . 1_555 n H6B C6 0.9615(5) . 1_555 n H6B C7 2.0683(12) . 1_555 n H6B H6A 1.5718(7) . 1_555 n H10A C7 2.0512(10) . 1_555 n H10A C10 0.9322(4) . 1_555 n H10A C9 2.0712(11) . 1_555 n H10A H16A 1.3792(6) . -2_455 n H9A C9 0.9362(6) . 1_555 n H9A S1 2.3390(11) . 1_555 n H8A C7 2.0948(9) . 1_555 n H8A S1 2.4297(15) . 1_555 n H8A C8 0.9319(5) . 1_555 n H12A N5 1.9403(9) . 1_555 n H12A C12 0.9320(6) . 1_555 n H12A C11 1.9865(12) . 1_555 n H11A C12 2.0010(13) . 1_555 n H11A C11 0.9325(6) . 1_555 n H11A N4 1.9553(10) . 1_555 n H13A N5 1.9673(10) . 1_555 n H13A C14 2.0396(13) . 1_555 n H13A C13 0.9322(6) . 1_555 n H6 C14 2.0118(13) . 1_555 n H6 N6 0.9310(5) . 1_555 n H6 C15 1.9444(13) . 1_555 n H16A C15 2.0606(12) . 1_555 n H16A C16 0.9600(5) . 1_555 n H16A C17 1.9659(10) . 1_555 n H16A H10A 1.3792(6) . -2_654 n H16A H16B 1.5664(11) . 1_555 n H16B C15 2.0103(11) . 1_555 n H16B C16 0.9561(5) . 1_555 n H16B C17 2.0163(12) . 1_555 n H16B H16A 1.5664(11) . 1_555 n H20A C17 2.0597(10) . 1_555 n H20A C20 0.9334(5) . 1_555 n H20A C19 2.0990(11) . 1_555 n H19A C19 0.9328(4) . 1_555 n H19A S2 2.3077(12) . 1_555 n H18A C17 2.0628(12) . 1_555 n H18A S2 2.3479(12) . 1_555 n H18A C18 0.9352(4) . 1_555 n loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 130.0 0.0 106.47501 . 112.0 0.00893 111.07688 111.07630 135.0 0.00741 114.43409 114.43372 101.0 0.00990 116.73387 116.73373 127.0 0.00787 118.14252 118.14258 131.0 0.00763 118.80704 118.80712 115.0 0.00870 118.85684 118.85704 103.0 0.00971 118.40567 118.40593 121.0 0.00826 117.55292 117.55321 117.0 0.00854 116.38496 116.38525 108.0 0.00926 114.97659 114.97689 100.0 0.01000 113.39213 113.39239 112.0 0.00893 111.68648 111.68675 111.0 0.00900 109.90617 109.90639 130.0 0.00769 108.09023 108.09039 109.0 0.00917 106.27099 106.27110 82.0 0.01218 104.47490 104.47498 99.0 0.01010 102.72333 102.72340 113.0 0.00885 101.03300 101.03301 99.0 0.01010 99.41658 99.41657 89.0 0.01125 97.88335 97.88331 113.0 0.00885 96.43957 96.43948 96.0 0.01041 95.08899 95.08885 90.0 0.01110 93.83301 93.83287 97.0 0.01031 92.67142 92.67122 100.0 0.01000 91.60222 91.60207 106.0 0.00943 90.62246 90.62229 83.0 0.01205 89.72790 89.72774 93.0 0.01076 88.91372 88.91356 93.0 0.01076 88.17433 88.17416 89.0 0.01125 87.50387 87.50368 103.0 0.00971 86.89609 86.89596 93.0 0.01076 86.34468 86.34454 65.0 0.01539 85.84318 85.84306 92.0 0.01087 85.38528 85.38517 106.0 0.00943 84.96477 84.96471 96.0 0.01041 84.57568 84.57563 82.0 0.01218 84.21223 84.21214 81.0 0.01235 83.86897 83.86891 75.0 0.01333 83.54079 83.54074 77.0 0.01300 83.22295 83.22291 88.0 0.01137 82.91107 82.91106 89.0 0.01125 82.60121 82.60125 69.0 0.01448 82.28982 82.28986 77.0 0.01300 81.97369 81.97374 90.0 0.01110 81.65008 81.65016 94.0 0.01063 81.31657 81.31670 81.0 0.01235 80.97128 80.97137 77.0 0.01300 80.61246 80.61256 67.0 0.01491 80.23888 80.23905 84.0 0.01189 79.84968 79.84979 73.0 0.01371 79.44408 79.44423 80.0 0.01251 79.02188 79.02201 72.0 0.01387 78.58301 78.58317 71.0 0.01407 78.12768 78.12781 77.0 0.01300 77.65628 77.65641 72.0 0.01387 77.16944 77.16962 69.0 0.01448 76.66812 76.66826 71.0 0.01407 76.15321 76.15339 75.0 0.01333 75.62595 75.62609 82.0 0.01218 75.08753 75.08767 78.0 0.01283 74.53941 74.53954 90.0 0.01110 73.98306 73.98315 78.0 0.01283 73.41991 73.42003 72.0 0.01387 72.85169 72.85181 79.0 0.01265 72.27997 72.28007 71.0 0.01407 71.70641 71.70649 59.0 0.01695 71.13265 71.13274 76.0 0.01315 70.56034 70.56039 61.0 0.01639 69.99109 69.99116 70.0 0.01427 69.42654 69.42660 69.0 0.01448 68.86816 68.86822 58.0 0.01722 68.31757 68.31756 67.0 0.01491 67.77604 67.77605 77.0 0.01300 67.24506 67.24506 75.0 0.01333 66.72591 66.72591 58.0 0.01722 66.21976 66.21973 81.0 0.01235 65.72773 65.72769 63.0 0.01586 65.25089 65.25083 60.0 0.01665 64.79019 64.79010 69.0 0.01448 64.34641 64.34637 70.0 0.01427 63.92039 63.92028 70.0 0.01427 63.51270 63.51261 57.0 0.01754 63.12398 63.12386 76.0 0.01315 62.75460 62.75449 63.0 0.01586 62.40499 62.40486 66.0 0.01517 62.07538 62.07526 59.0 0.01695 61.76593 61.76582 66.0 0.01517 61.47670 61.47660 61.0 0.01639 61.20777 61.20762 54.0 0.01851 60.95892 60.95878 52.0 0.01924 60.73005 60.72989 82.0 0.01218 60.52082 60.52070 68.0 0.01469 60.33100 60.33085 71.0 0.01407 60.16010 60.15995 65.0 0.01539 60.00763 60.00749 59.0 0.01695 59.87310 59.87294 68.0 0.01469 59.75588 59.75574 69.0 0.01448 59.65532 59.65517 65.0 0.01539 59.57069 59.57059 70.0 0.01427 59.50132 59.50119 55.0 0.01816 59.44633 59.44621 54.0 0.01851 59.40495 59.40483 57.0 0.01754 59.37629 59.37619 56.0 0.01787 59.35951 59.35939 64.0 0.01563 59.35363 59.35354 57.0 0.01754 59.35781 59.35772 52.0 0.01924 59.37108 59.37101 47.0 0.02125 59.39249 59.39241 71.0 0.01407 59.42110 59.42105 62.0 0.01615 59.45597 59.45591 66.0 0.01517 59.49614 59.49611 59.0 0.01695 59.54067 59.54064 57.0 0.01754 59.58867 59.58864 56.0 0.01787 59.63916 59.63914 66.0 0.01517 59.69131 59.69127 62.0 0.01615 59.74417 59.74419 48.0 0.02082 59.79697 59.79697 54.0 0.01851 59.84881 59.84882 62.0 0.01615 59.89892 59.89895 53.0 0.01887 59.94654 59.94659 49.0 0.02041 59.99091 59.99096 54.0 0.01851 60.03133 60.03139 63.0 0.01586 60.06714 60.06720 54.0 0.01851 60.09767 60.09777 49.0 0.02041 60.12240 60.12248 76.0 0.01315 60.14072 60.14080 47.0 0.02125 60.15211 60.15219 69.0 0.01448 60.15611 60.15621 59.0 0.01695 60.15231 60.15243 67.0 0.01491 60.14029 60.14040 56.0 0.01787 60.11973 60.11985 68.0 0.01469 60.09031 60.09044 82.0 0.01218 60.05175 60.05190 52.0 0.01924 60.00388 60.00403 51.0 0.01962 59.94649 59.94662 56.0 0.01787 59.87944 59.87959 58.0 0.01722 59.80265 59.80280 63.0 0.01586 59.71605 59.71621 57.0 0.01754 59.61964 59.61980 61.0 0.01639 59.51345 59.51362 67.0 0.01491 59.39753 59.39769 67.0 0.01491 59.27195 59.27210 54.0 0.01851 59.13686 59.13704 68.0 0.01469 58.99247 58.99263 53.0 0.01887 58.83892 58.83908 48.0 0.02082 58.67649 58.67662 57.0 0.01754 58.50537 58.50552 58.0 0.01722 58.32592 58.32608 56.0 0.01787 58.13844 58.13857 66.0 0.01517 57.94321 57.94337 60.0 0.01665 57.74068 57.74083 62.0 0.01615 57.53119 57.53133 59.0 0.01695 57.31514 57.31528 55.0 0.01816 57.09297 57.09311 57.0 0.01754 56.86513 56.86526 58.0 0.01722 56.63205 56.63216 54.0 0.01851 56.39423 56.39434 60.0 0.01665 56.15213 56.15224 66.0 0.01517 55.90626 55.90636 56.0 0.01787 55.65710 55.65717 66.0 0.01517 55.40515 55.40525 53.0 0.01887 55.15098 55.15104 63.0 0.01586 54.89503 54.89510 52.0 0.01924 54.63787 54.63793 67.0 0.01491 54.38001 54.38005 55.0 0.01816 54.12194 54.38681 55.0 0.01816 53.86424 54.15347 48.0 0.02082 53.60736 53.92957 72.0 0.01387 53.35183 53.74120 53.0 0.01887 53.09815 53.69178 58.0 0.01722 52.84681 53.99407 57.0 0.01754 52.59830 54.80711 62.0 0.01615 52.35313 56.04247 62.0 0.01615 52.11170 57.50397 76.0 0.01315 51.87449 59.08231 70.0 0.01427 51.64194 60.75163 64.0 0.01563 51.41449 62.51242 88.0 0.01137 51.19252 64.36989 68.0 0.01469 50.97644 66.33047 75.0 0.01333 50.76664 68.40150 79.0 0.01265 50.56347 70.59122 57.0 0.01754 50.36725 72.90882 86.0 0.01164 50.17832 75.36465 74.0 0.01352 49.99703 77.97020 93.0 0.01076 49.82361 80.73856 88.0 0.01137 49.65834 83.68434 102.0 0.00980 49.50150 86.82417 74.0 0.01352 49.35328 90.17699 84.0 0.01189 49.21388 93.76454 88.0 0.01137 49.08350 97.61182 94.0 0.01063 48.96234 101.74784 91.0 0.01099 48.85051 106.20649 78.0 0.01283 48.74813 111.02763 105.0 0.00952 48.65532 116.25857 93.0 0.01076 48.57215 121.95609 95.0 0.01052 48.49867 128.18863 133.0 0.00752 48.43496 135.04016 104.0 0.00961 48.38102 142.61469 115.0 0.00870 48.33683 151.04311 120.0 0.00834 48.30239 160.49263 153.0 0.00654 48.27768 171.18166 160.0 0.00625 48.26262 183.40106 183.0 0.00546 48.25714 197.55034 255.0 0.00392 48.26114 214.19579 285.0 0.00351 48.27451 234.17659 268.0 0.00373 48.29716 258.81073 269.0 0.00372 48.32888 290.35461 281.0 0.00356 48.36958 333.26816 374.0 0.002674 48.41904 397.94977 488.0 0.002049 48.47706 504.41531 745.0 0.001343 48.54348 648.46454 731.0 0.001368 48.61805 708.91602 599.0 0.001670 48.70055 537.26447 286.0 0.003497 48.79074 265.14099 121.0 0.00826 48.88834 108.27473 78.0 0.01283 48.99312 63.52578 71.0 0.01407 49.10479 55.55027 62.0 0.01615 49.22306 53.68285 56.0 0.01787 49.34766 52.75788 57.0 0.01754 49.47827 52.18426 54.0 0.01851 49.61457 51.81958 61.0 0.01639 49.75629 51.59124 61.0 0.01639 49.90306 51.45635 62.0 0.01615 50.05459 51.38816 46.0 0.02175 50.21054 51.36914 61.0 0.01639 50.37055 51.38742 53.0 0.01887 50.53434 51.43462 50.0 0.02001 50.70152 51.50470 49.0 0.02041 50.87179 51.59313 57.0 0.01754 51.04479 51.69650 56.0 0.01787 51.22019 51.22011 50.0 0.02001 51.39763 51.39755 62.0 0.01615 51.57679 51.57672 66.0 0.01517 51.75733 51.75728 55.0 0.01816 51.93893 51.93889 67.0 0.01491 52.12124 52.12120 80.0 0.01251 52.30394 52.30391 64.0 0.01563 52.48672 52.48669 56.0 0.01787 52.66924 52.66923 50.0 0.02001 52.85120 52.85117 55.0 0.01816 53.03228 53.03228 58.0 0.01722 53.21220 53.21221 59.0 0.01695 53.39066 53.39066 51.0 0.01962 53.56736 53.56738 60.0 0.01665 53.74203 53.74207 37.0 0.02705 53.91442 53.91445 49.0 0.02041 54.08423 54.08426 53.0 0.01887 54.25123 54.25127 58.0 0.01722 54.41518 54.41523 47.0 0.02125 54.57582 54.57586 65.0 0.01539 54.73293 54.73300 51.0 0.01962 54.88633 54.88638 43.0 0.02324 55.03578 55.03585 43.0 0.02324 55.18109 55.18117 50.0 0.02001 55.32208 55.32217 48.0 0.02082 55.45857 55.45866 59.0 0.01695 55.59040 55.59050 55.0 0.01816 55.71745 55.71753 60.0 0.01665 55.83953 55.83962 54.0 0.01851 55.95654 55.95663 53.0 0.01887 56.06834 56.06844 54.0 0.01851 56.17484 56.17496 63.0 0.01586 56.27595 56.27606 51.0 0.01962 56.37156 56.37170 61.0 0.01639 56.46164 56.46177 62.0 0.01615 56.54607 56.54622 67.0 0.01491 56.62489 56.62500 57.0 0.01754 56.69794 56.69809 51.0 0.01962 56.76529 56.76543 58.0 0.01722 56.82687 56.82703 57.0 0.01754 56.88271 56.88287 68.0 0.01469 56.93279 56.93295 48.0 0.02082 56.97715 56.97728 51.0 0.01962 57.01575 57.01590 50.0 0.02001 57.04870 57.04885 52.0 0.01924 57.07603 57.07616 48.0 0.02082 57.09774 57.09788 66.0 0.01517 57.11396 57.11410 48.0 0.02082 57.12473 57.12488 56.0 0.01787 57.13013 57.13027 50.0 0.02001 57.13025 57.13042 56.0 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111.33918 106.0 0.00943 65.74394 111.39026 101.0 0.00990 65.90562 111.14201 123.0 0.00813 66.06126 110.44106 107.0 0.00935 66.21088 109.24118 99.0 0.01010 66.35451 107.67573 113.0 0.00885 66.49220 105.92308 104.0 0.00961 66.62411 104.27806 89.0 0.01125 66.75027 103.07923 94.0 0.01063 66.87085 102.62594 97.0 0.01031 66.98600 103.06140 92.0 0.01087 67.09584 104.30862 117.0 0.00854 67.20059 106.09801 129.0 0.00775 67.30042 107.99819 142.0 0.00704 67.39558 109.48034 158.0 0.00633 67.48629 110.20975 117.0 0.00854 67.57281 110.17766 113.0 0.00885 67.65540 109.79389 104.0 0.00961 67.73436 109.52591 122.0 0.00819 67.80994 109.83934 112.0 0.00893 67.88250 111.04216 121.0 0.00826 67.95234 113.20078 133.0 0.00752 68.01979 116.07734 161.0 0.00621 68.08515 119.15333 130.0 0.00769 68.14885 121.74841 128.0 0.00782 68.21114 123.23435 112.0 0.00893 68.27247 123.25376 94.0 0.01063 68.33317 121.85404 85.0 0.01176 68.39357 119.26054 87.0 0.01149 68.45407 115.85370 111.0 0.00900 68.51501 111.94226 114.0 0.00877 68.57675 107.73231 127.0 0.00787 68.63972 103.38350 90.0 0.01110 68.70415 99.10897 88.0 0.01137 68.77043 95.14380 83.0 0.01205 68.83894 91.66454 67.0 0.01491 68.90989 88.79142 100.0 0.01000 68.98367 86.53581 101.0 0.00990 69.06056 84.84064 98.0 0.01020 69.14079 83.65550 97.0 0.01031 69.22464 82.86660 98.0 0.01020 69.31231 82.35719 90.0 0.01110 69.40405 82.03637 90.0 0.01110 69.50000 81.84455 97.0 0.01031 69.60032 81.83931 71.0 0.01407 69.70514 82.11482 86.0 0.01164 69.81454 82.87433 85.0 0.01176 69.92862 84.21179 91.0 0.01099 70.04730 86.37446 98.0 0.01020 70.17070 89.32320 92.0 0.01087 70.29874 92.97293 92.0 0.01087 70.43125 97.08308 100.0 0.01000 70.56819 101.25807 96.0 0.01041 70.70934 105.00582 79.0 0.01265 70.85452 107.77207 119.0 0.00840 71.00346 109.11197 94.0 0.01063 71.15584 108.77776 117.0 0.00854 71.31138 106.90192 106.0 0.00943 71.46964 103.78132 106.0 0.00943 71.63020 99.91270 92.0 0.01087 71.79257 95.84098 96.0 0.01041 71.95625 92.03441 98.0 0.01020 72.12061 88.81614 99.0 0.01010 72.28513 86.39248 91.0 0.01099 72.44900 84.85216 98.0 0.01020 72.61171 84.19239 98.0 0.01020 72.77238 84.34131 105.0 0.00952 72.93027 85.17872 88.0 0.01137 73.08455 86.51724 86.0 0.01164 73.23435 88.13106 104.0 0.00961 73.37882 89.81542 93.0 0.01076 73.51700 91.29821 95.0 0.01052 73.64793 92.34255 74.0 0.01352 73.77066 92.81110 93.0 0.01076 73.88416 92.67652 83.0 0.01205 73.98747 92.14585 59.0 0.01695 74.07954 91.36145 93.0 0.01076 74.15932 90.43665 85.0 0.01176 74.22577 89.43512 88.0 0.01137 74.27790 88.38075 86.0 0.01164 74.31461 87.29710 81.0 0.01235 74.33493 86.22832 75.0 0.01333 74.33785 85.20129 92.0 0.01087 74.32240 84.26179 83.0 0.01205 74.28770 83.40345 87.0 0.01149 74.23279 82.63272 72.0 0.01387 74.15692 81.98031 83.0 0.01205 74.05917 81.53905 76.0 0.01315 73.93891 81.38006 87.0 0.01149 73.79548 81.59106 103.0 0.00971 73.62824 82.17835 87.0 0.01149 73.43684 83.15028 85.0 0.01176 73.22079 84.43531 76.0 0.01315 72.97984 85.93894 103.0 0.00971 72.71387 87.54005 89.0 0.01125 72.42283 89.09113 97.0 0.01031 72.10678 90.39074 81.0 0.01235 71.76602 91.26775 102.0 0.00980 71.40100 91.57742 99.0 0.01010 71.01218 91.36306 88.0 0.01137 70.60028 90.67712 87.0 0.01149 70.16624 89.62933 81.0 0.01235 69.71114 88.34940 84.0 0.01189 69.23630 86.95246 89.0 0.01125 68.74316 85.56936 96.0 0.01041 68.23340 84.34332 88.0 0.01137 67.70905 83.39413 88.0 0.01137 67.17195 82.77905 83.0 0.01205 66.62459 82.46055 84.0 0.01189 66.06947 82.39394 82.0 0.01218 65.50937 82.38602 86.0 0.01164 64.94721 82.31062 80.0 0.01251 64.38628 82.05731 84.0 0.01189 63.82991 81.67182 75.0 0.01333 63.28188 81.32926 83.0 0.01205 62.74570 81.24309 82.0 0.01218 62.22559 81.65228 77.0 0.01300 61.72565 82.66954 86.0 0.01164 61.25023 84.32159 86.0 0.01164 60.80385 86.51644 116.0 0.00862 60.39107 89.04250 73.0 0.01371 60.01664 91.60051 100.0 0.01000 59.68532 93.89014 103.0 0.00971 59.40194 95.64165 99.0 0.01010 59.17125 96.65654 115.0 0.00870 58.99805 96.82171 97.0 0.01031 58.88704 96.15072 67.0 0.01491 58.84282 94.84670 94.0 0.01063 58.86970 93.18020 87.0 0.01149 58.97182 91.40318 87.0 0.01149 59.15305 89.67223 87.0 0.01149 59.41666 88.06199 94.0 0.01063 59.76574 86.64792 95.0 0.01052 60.20260 85.56299 90.0 0.01110 60.72900 85.00273 81.0 0.01235 61.34591 85.14728 85.0 0.01176 62.05344 86.09801 91.0 0.01099 62.85069 87.83620 83.0 0.01205 63.73569 90.23309 92.0 0.01087 64.70491 93.01812 96.0 0.01041 65.75415 95.80422 87.0 0.01149 66.87693 98.18108 97.0 0.01031 68.06524 99.79636 90.0 0.01110 69.30921 100.52618 88.0 0.01137 70.59680 100.47947 106.0 0.00943 71.91360 99.89007 108.0 0.00926 73.24271 98.98741 124.0 0.00806 74.56436 97.95940 119.0 0.00840 75.85557 96.97208 90.0 0.01110 77.09071 96.18136 124.0 0.00806 78.23977 95.70696 83.0 0.01205 79.26914 95.60683 80.0 0.01251 80.14103 95.87540 112.0 0.00893 80.81300 96.46693 110.0 0.00909 81.23766 97.30898 127.0 0.00787 81.36242 98.31371 90.0 0.01110 81.12907 99.37453 94.0 0.01063 80.47301 100.37968 104.0 0.00961 79.32326 101.20670 94.0 0.01063 77.60188 101.70515 101.0 0.00990 75.22330 101.69308 93.0 0.01076 72.09397 100.96369 93.0 0.01076 68.11195 99.26966 88.0 0.01137 63.16597 96.28374 75.0 0.01333 57.13637 91.58727 115.0 0.00870 49.88998 84.72881 78.0 0.01283 41.28556 75.36557 66.0 0.01517 31.16948 63.37424 81.0 . . . 86.0 . . . 92.0 . . . 91.0 . . . 54.0 . . . 69.0 . . . 77.0 . . . 78.0 . . . 69.0 . . . 61.0 . . . 88.0 . . . 86.0 . . . 76.0 . . . 69.0 . . . 68.0 . . . 85.0 . . . 62.0 . . . 70.0 . . . 55.0 . . . 80.0 . . . 71.0 . . . 90.0 . . . 85.0 . . . 93.0 . . . 78.0 . . . 66.0 . . . 76.0 . . . 80.0 . . . 67.0 . . . 74.0 . . . 68.0 . . . 71.0 . . . 73.0 . . . 69.0 . . . 78.0 . . . 81.0 . . . 77.0 . . . 83.0 . . . 88.0 . . . 94.0 . . . 78.0 . . . 74.0 . . . 75.0 . . . 95.0 . . . 78.0 . . . 68.0 . . . 62.0 . . . 81.0 . . . 78.0 . . . 88.0 . . . 75.0 . . . 87.0 . . . 97.0 . . . 104.0 . . . 89.0 . . . 131.0 . . . 131.0 . . . 177.0 . . . 141.0 . . . 134.0 . . . 110.0 . . . 103.0 . . . 105.0 . . . 102.0 . . . 106.0 . . . 112.0 . . . 116.0 . . . 85.0 . . . 84.0 . . . 114.0 . . . 87.0 . . . 83.0 . . . 102.0 . . . 82.0 . . . 77.0 . . . 88.0 . . . 83.0 . . . 86.0 . . . 79.0 . . . 74.0 . . . 80.0 . . . 70.0 . . . 69.0 . . . 96.0 . . . 74.0 . . . 75.0 . . . 88.0 . . . 85.0 . . . 75.0 . . . 78.0 . . . 68.0 . . . 64.0 . . . 72.0 . . . 71.0 . . . 71.0 . . . 86.0 . . . 94.0 . . . 78.0 . . . 69.0 . . . 87.0 . . . 84.0 . . . 77.0 . . . 85.0 . . . 86.0 . . . 87.0 . . . 80.0 . . . 87.0 . . . 79.0 . . . 88.0 . . . 69.0 . . . 83.0 . . . 90.0 . . . 79.0 . . . 84.0 . . . 74.0 . . . 69.0 . . . 58.0 . . . 84.0 . . . 75.0 . . . 71.0 . . . 79.0 . . . 79.0 . . . 86.0 . . . 60.0 . . . 60.0 . . . 84.0 . . . 86.0 . . . 67.0 . . . 76.0 . . . 69.0 . . . 86.0 . . . 76.0 . . . 89.0 . . . 74.0 . . . 67.0 . . . 68.0 . . . 73.0 . . . 87.0 . . . 76.0 . . . 92.0 . . . 75.0 . . . 84.0 . . . 87.0 . . . 85.0 . . . 77.0 . . . 87.0 . . . 83.0 . . . 67.0 . . . 91.0 . . . 68.0 . . . 98.0 . . . 71.0 . . . 101.0 . . . 88.0 . . . 94.0 . . . 88.0 . . . 84.0 . . . 80.0 . . . 86.0 . . . 93.0 . . . 108.0 . . . 103.0 . . . 104.0 . . . 103.0 . . . 102.0 . . . 96.0 . . . 96.0 . . . 88.0 . . . 68.0 . . . 106.0 . . . 74.0 . . . 84.0 . . . 94.0 . . . 79.0 . . . 107.0 . . . 89.0 . . . 101.0 . . . 103.0 . . . 79.0 . . . 86.0 . . . 80.0 . . . 94.0 . . . 102.0 . . . 102.0 . . . 87.0 . . . 94.0 . . . 82.0 . . . 96.0 . . . 88.0 . . . 101.0 . . . 89.0 . . . 89.0 . . . 97.0 . . . 95.0 . . . 86.0 . . . 79.0 . . . 89.0 . . . 89.0 . . . 94.0 . . . 85.0 . . . 93.0 . . . 80.0 . . . 83.0 . . . 92.0 . . . 78.0 . . . 77.0 . . . 81.0 . . . 82.0 . . . 78.0 . . . 84.0 . . . 74.0 . . . 108.0 . . . 79.0 . . . 99.0 . . . 87.0 . . . 74.0 . . . 88.0 . . . 100.0 . . . 104.0 . . . 90.0 . . . 87.0 . . . 71.0 . . . 67.0 . . . 64.0 . . . 71.0 . . . 83.0 . . . 106.0 . . . 89.0 . . . 96.0 . . . 104.0 . . . 88.0 . . . 68.0 . . . 104.0 . . . 91.0 . . . 98.0 . . . 96.0 . . . 70.0 . . . 90.0 . . . 85.0 . . . 86.0 . . . 80.0 . . . 83.0 . . . 105.0 . . . 85.0 . . . 90.0 . . . 77.0 . . . 89.0 . . . 98.0 . . . 87.0 . . . 86.0 . . . 88.0 . . . 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 2 0 o 45614.66 45138.50 0.00 17.22912 48.07 0 1 1 o -12.646 138.517 0.00 9.08588 0.00 0 4 0 o 804.423 34.745 180.00 8.61456 0.25 0 2 1 o 44718.56 41406.13 180.00 8.26474 28.48 1 0 0 o 8040.370 8157.840 180.00 7.77371 7.45 1 1 0 o 37435.54 38335.57 180.00 7.58314 48.55 0 3 1 o 1283.822 2094.380 180.00 7.28338 0.92 1 2 0 o 846.043 776.036 0.00 7.08584 0.77 1 3 0 o 131430.22 128681.29 180.00 6.43787 62.89 0 4 1 o 126584.49 126251.46 180.00 6.35688 36.27 1 1 -1 o 102019.68 102999.77 0.00 6.14246 28.48 1 2 -1 o 5360.343 4789.542 0.00 5.86908 0.32 1 4 0 o 152.783 84.354 0.00 5.77129 0.10 0 6 0 o 95182.78 72703.47 180.00 5.74304 11.51 1 1 1 o 147115.86 143974.97 180.00 5.69633 47.90 0 5 1 o 4124.331 8833.516 0.00 5.56190 0.54 1 3 -1 o 5653.761 4580.913 0.00 5.48476 2.08 1 2 1 o -98.760 292.412 180.00 5.47627 0.00 1 3 1 o 985.695 8378.940 180.00 5.16013 0.00 1 5 0 o 40659.75 39150.56 180.00 5.15691 14.30 1 4 -1 o 5208.760 3952.267 0.00 5.05481 2.34 0 6 1 o 13303.552 15564.498 180.00 4.90347 1.39 1 4 1 o 2396.281 471.370 180.00 4.79732 0.21 0 0 2 o 7029.528 8394.871 180.00 4.70961 0.31 0 1 2 o 5029.436 3256.455 180.00 4.66623 1.34 1 5 -1 o 72667.08 70669.55 180.00 4.62661 17.06 1 6 0 o 448.263 435.289 180.00 4.61920 0.15 0 2 2 o 34301.559 32605.881 180.00 4.54294 6.51 1 5 1 o 22532.582 22472.141 0.00 4.42672 4.29 0 7 1 o 47620.39 50245.57 0.00 4.36274 7.46 0 3 2 o 16930.676 17264.688 0.00 4.35753 1.73 0 8 0 o 10613.569 23978.023 180.00 4.30728 0.55 1 6 -1 o 80907.50 71580.64 180.00 4.22648 13.93 1 0 -2 o 2948.578 1642.059 180.00 4.17688 0.19 1 7 0 o 7463.860 6226.725 0.00 4.15889 1.69 1 1 -2 o 3537.036 3597.376 0.00 4.14653 0.64 0 4 2 o 795.346 846.535 180.00 4.13237 0.17 1 6 1 o 89828.59 89790.66 180.00 4.07247 21.02 1 2 -2 o 2882.849 2968.788 0.00 4.05930 0.69 1 3 -2 o 19638.936 17785.240 0.00 3.92539 3.00 0 8 1 o 334.664 287.617 180.00 3.91715 0.14 1 0 2 o 1797.433 1806.101 180.00 3.89406 0.13 0 5 2 o 11277.676 11126.682 180.00 3.88838 1.99 2 0 0 o 460505.8 453791.0 180.00 3.88686 100.00 1 1 2 o 9275.466 9310.983 0.00 3.86943 0.63 1 7 -1 o 145576.61 147807.75 180.00 3.86536 20.82 2 1 0 o 170.612 174.497 180.00 3.86236 0.07 1 2 2 o 36809.59 34854.559 180.00 3.79826 0.65 2 2 0 o 65018.39 59016.74 180.00 3.79157 20.54 1 8 0 o 926.068 830.630 180.00 3.76759 0.08 1 4 -2 o 28543.107 28482.053 0.00 3.75839 3.84 1 7 1 o 146576.95 145512.41 0.00 3.74650 25.71 1 3 2 o 30606.178 32214.992 0.00 3.68789 3.12 2 3 0 o 1783.276 1879.440 180.00 3.68176 0.65 2 1 -1 o 7491.351 8299.627 180.00 3.67630 4.08 0 6 2 o 97429.38 90684.57 0.00 3.64169 11.64 2 2 -1 o 197751.27 195542.06 180.00 3.61509 40.87 1 5 -2 o 16634.539 13203.261 0.00 3.57203 1.69 1 4 2 o 43490.19 37934.49 180.00 3.54837 8.38 0 9 1 o 18271.414 15687.343 180.00 3.54688 3.53 1 8 -1 o 19236.232 16506.168 180.00 3.54524 1.92 2 4 0 o 2951.910 2480.853 0.00 3.54292 0.56 2 3 -1 o 1081.773 2410.110 180.00 3.51955 0.13 2 1 1 o 9335.783 8781.425 0.00 3.47904 1.60 1 8 1 o 13703.181 12466.001 180.00 3.45286 1.75 0 10 0 o 713.216 656.663 0.00 3.44582 0.04 1 9 0 o 1549.447 8863.490 0.00 3.43470 0.00 2 2 1 o 22623.859 22227.436 0.00 3.42704 3.14 0 7 2 o 21804.586 19566.438 180.00 3.40300 1.97 2 4 -1 o 25066.189 23985.354 180.00 3.39767 3.87 1 5 2 o 66601.87 66087.45 0.00 3.39028 10.91 2 5 0 o 39884.09 37318.68 0.00 3.38552 4.72 1 6 -2 o 2962.763 2349.873 0.00 3.37796 0.31 2 3 1 o 3260.462 958.582 0.00 3.34531 0.40 1 9 -1 o 6645.603 5961.444 180.00 3.26372 0.29 2 5 -1 o 29709.930 27450.492 180.00 3.25811 5.19 2 4 1 o 107642.42 109262.73 0.00 3.24013 8.31 0 10 1 o 30443.598 31597.492 0.00 3.23608 4.64 1 6 2 o 16995.465 19065.775 180.00 3.22302 2.26 2 6 0 o 42829.10 46991.80 0.00 3.21894 4.59 1 9 1 o 15245.847 15920.358 0.00 3.19122 1.39 1 7 -2 o 2467.679 2422.801 0.00 3.18487 0.37 0 8 2 o 78643.19 82373.91 0.00 3.17844 5.17 1 10 0 o -1556.479 1155.126 180.00 3.15021 0.05 0 1 3 o 3786.683 2118.779 180.00 3.12678 0.32 2 0 -2 o 498.886 254.838 0.00 3.12122 0.04 2 5 1 o 19870.729 12834.998 180.00 3.11843 1.97 2 6 -1 o 206.713 2.801 180.00 3.10883 0.07 2 1 -2 o 4499.519 1721.451 180.00 3.10849 0.48 0 2 3 o 5502.858 3599.831 0.00 3.08887 0.53 2 2 -2 o 15378.604 15177.987 0.00 3.07123 0.90 1 7 2 o 40219.98 28733.643 0.00 3.05403 4.70 2 7 0 o 2.675 1.199 180.00 3.05055 0.00 0 3 3 o 9434.645 4086.679 0.00 3.02863 0.81 1 10 -1 o 14438.383 14618.290 180.00 3.01673 0.20 2 3 -2 o 835.232 1083.476 0.00 3.01199 0.02 1 8 -2 o 2307.794 3766.953 0.00 2.99854 0.38 2 6 1 o 30135.199 30670.459 0.00 2.98679 3.49 1 1 -3 o 8855.183 8847.727 180.00 2.98328 1.35 0 11 1 o 0.442 0.512 180.00 2.97249 0.00 0 9 2 o 18263.752 18937.475 180.00 2.97084 0.97 1 10 1 o 2752.426 3785.514 180.00 2.95920 0.26 2 7 -1 o 3865.346 5298.159 180.00 2.95635 0.76 1 2 -3 o 113.405 98.657 0.00 2.95030 0.02 0 4 3 o 17859.836 15268.957 0.00 2.94992 0.72 2 4 -2 o 9396.153 5191.607 180.00 2.93454 0.17 1 11 0 o -1211.825 1893.436 0.00 2.90553 0.04 1 3 -3 o 150.792 981.910 0.00 2.89767 0.03 1 8 2 o 3904.348 4377.952 180.00 2.88859 0.42 2 0 2 o 18889.488 20597.436 0.00 2.88790 2.14 2 8 0 o 10213.628 11111.870 0.00 2.88564 1.09 2 1 2 o 232.830 390.056 0.00 2.87781 0.06 0 12 0 o 5057.006 8932.075 0.00 2.87152 0.11 0 5 3 o 840.275 1220.044 0.00 2.85719 0.04 2 7 1 o 6.356 5.904 180.00 2.85081 0.00 2 2 2 o 8002.875 7345.120 0.00 2.84817 0.56 2 5 -2 o 4.264 2.073 0.00 2.84321 0.00 1 4 -3 o 5.354 5.335 180.00 2.82851 0.00 1 1 3 o 17325.285 16878.012 0.00 2.82501 1.66 1 9 -2 o 67407.21 61714.61 180.00 2.82238 9.58 2 8 -1 o 37562.85 33368.285 0.00 2.80552 7.10 2 3 2 o 23.345 353.304 0.00 2.80073 0.00 1 11 -1 o 127.445 118.400 0.00 2.79981 0.00 1 2 3 o 4439.577 3851.025 0.00 2.79696 0.03 0 10 2 o 160769.52 39662.08 0.00 2.78095 6.24 0 6 3 o 23611.590 29095.059 0.00 2.75491 1.58 1 11 1 o 97.897 135.944 0.00 2.75364 0.02 1 3 3 o 86.493 420.650 0.00 2.75199 0.00 0 12 1 o 15066.929 14589.592 0.00 2.74672 1.65 1 5 -3 o 15497.899 14984.866 0.00 2.74646 0.10 2 6 -2 o 77400.70 76384.12 180.00 2.74238 6.51 2 4 2 o -331.066 7732.012 0.00 2.73814 0.00 1 9 2 o 32929.449 39296.14 180.00 2.73011 2.78 2 9 0 o 1137.707 1412.941 0.00 2.72763 0.10 2 8 1 o -79.989 8.271 0.00 2.71485 0.00 1 12 0 o -32.630 101.669 180.00 2.69362 0.00 1 4 3 o 8.216 2002.261 0.00 2.69254 0.00 2 5 2 o 118.041 1143.090 0.00 2.66350 0.00 2 9 -1 o 1414.287 1773.556 0.00 2.65966 0.26 1 10 -2 o 38.090 44.263 0.00 2.65805 0.01 1 6 -3 o 13852.390 12226.555 180.00 2.65525 0.46 0 7 3 o 6931.238 5857.283 180.00 2.64713 0.52 2 7 -2 o 10124.388 19320.533 180.00 2.63600 1.07 1 5 3 o 43019.23 40334.77 180.00 2.62148 2.71 1 12 -1 o 161.625 71.189 0.00 2.60875 0.00 0 11 2 o 4891.808 2552.958 180.00 2.60828 0.14 3 0 0 o 22418.008 11409.529 0.00 2.59124 2.09 3 1 0 o 73667.40 65622.08 0.00 2.58394 12.19 2 9 1 o 11186.381 10537.069 0.00 2.58203 1.15 1 10 2 o 566.227 544.654 0.00 2.58056 0.05 2 6 2 o 3385.031 30411.148 180.00 2.58006 0.00 2 10 0 o 47.844 46.503 0.00 2.57846 0.01 1 12 1 o 523.045 608.836 0.00 2.57128 0.04 3 2 0 o 3710.572 3930.541 0.00 2.56242 0.53 1 7 -3 o 120849.09 122050.48 0.00 2.55835 5.99 0 13 1 o 2147.080 2174.196 0.00 2.55153 0.22 3 1 -1 o 74813.18 71757.39 180.00 2.54351 11.85 1 6 3 o 7367.031 7169.560 180.00 2.54181 0.67 0 8 3 o 32817.133 33622.117 180.00 2.53721 2.12 2 1 -3 o 3031.488 3108.834 180.00 2.53565 1.17 3 3 0 o 97083.66 89403.92 0.00 2.52771 12.49 2 8 -2 o 130225.11 119339.15 180.00 2.52741 12.45 3 2 -1 o 110.899 102.877 180.00 2.52297 0.01 2 10 -1 o 38847.88 37041.82 0.00 2.52082 5.50 2 2 -3 o 825.505 886.845 0.00 2.51530 0.18 1 13 0 o 4573.079 4765.208 180.00 2.50880 0.16 1 11 -2 o 97371.92 95734.68 180.00 2.50608 6.50 2 7 2 o 394.286 10953.130 0.00 2.49089 0.00 3 3 -1 o 35.450 51.658 180.00 2.48982 0.01 2 3 -3 o 8823.111 8247.234 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