#------------------------------------------------------------------------------ #$Date: 2023-03-04 20:16:13 +0200 (Sat, 04 Mar 2023) $ #$Revision: 281438 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245913.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_7245913 loop_ _publ_author_name 'Tavakoli-Quchani, Fatemeh' 'Salimi, Alireza' 'Notash, Behrouz' 'Samie, Ali' 'Garrison, Jered C.' _publ_section_title ; Polymorphism in carboxamide compounds with high-Z′ crystal structures ; _journal_issue 2 _journal_name_full CrystEngComm _journal_page_first 299 _journal_page_last 308 _journal_paper_doi 10.1039/D2CE01171A _journal_volume 25 _journal_year 2023 _chemical_formula_moiety 'C8 H6 N4 O S' _chemical_formula_sum 'C8 H6 N4 O S' _chemical_formula_weight 206.23 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2014-06-05 _audit_creation_method ; Olex2 1.2 (compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846) ; _audit_update_record ; 2021-10-08 deposited with the CCDC. 2022-11-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 101.776(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.8771(5) _cell_length_b 5.1276(2) _cell_length_c 17.5128(11) _cell_measurement_reflns_used 2118 _cell_measurement_temperature 100 _cell_measurement_theta_max 76.0280 _cell_measurement_theta_min 4.5710 _cell_volume 868.28(8) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 100 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.2603 _diffrn_detector_type Onyx _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.953 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -111.00 -22.00 1.0000 2.4600 omega____ theta____ kappa____ phi______ frames - -45.5339 -57.0000 -150.0000 89 #__ type_ start__ end____ width___ exp.time_ 2 omega -66.00 17.00 1.0000 2.4600 omega____ theta____ kappa____ phi______ frames - -45.5339 57.0000 -180.0000 83 #__ type_ start__ end____ width___ exp.time_ 3 omega 69.00 95.00 1.0000 2.4600 omega____ theta____ kappa____ phi______ frames - 45.5339 38.0000 -180.0000 26 #__ type_ start__ end____ width___ exp.time_ 4 omega 44.00 96.00 1.0000 2.4600 omega____ theta____ kappa____ phi______ frames - 108.9025 -95.0000 -150.0000 52 #__ type_ start__ end____ width___ exp.time_ 5 omega 91.00 176.00 1.0000 2.4600 omega____ theta____ kappa____ phi______ frames - 108.9025 45.0000 120.0000 85 #__ type_ start__ end____ width___ exp.time_ 6 omega 43.00 108.00 1.0000 2.4600 omega____ theta____ kappa____ phi______ frames - 108.9025 -95.0000 -90.0000 65 #__ type_ start__ end____ width___ exp.time_ 7 omega 49.00 74.00 1.0000 2.4600 omega____ theta____ kappa____ phi______ frames - 108.9025 -45.0000 -90.0000 25 #__ type_ start__ end____ width___ exp.time_ 8 omega 41.00 66.00 1.0000 2.4600 omega____ theta____ kappa____ phi______ frames - 108.9025 -30.0000 -120.0000 25 #__ type_ start__ end____ width___ exp.time_ 9 omega 34.00 137.00 1.0000 2.4600 omega____ theta____ kappa____ phi______ frames - 108.9025 -15.0000 120.0000 103 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Onyx, Ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0139419000 _diffrn_orient_matrix_UB_12 -0.0145989000 _diffrn_orient_matrix_UB_13 -0.0891138000 _diffrn_orient_matrix_UB_21 -0.1580294000 _diffrn_orient_matrix_UB_22 -0.0246594000 _diffrn_orient_matrix_UB_23 -0.0101576000 _diffrn_orient_matrix_UB_31 -0.0135745000 _diffrn_orient_matrix_UB_32 0.2993223000 _diffrn_orient_matrix_UB_33 -0.0052047000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0520 _diffrn_reflns_av_unetI/netI 0.0560 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.953 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 3500 _diffrn_reflns_point_group_measured_fraction_full 0.736 _diffrn_reflns_point_group_measured_fraction_max 0.689 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.566 _diffrn_reflns_theta_min 4.573 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 3.082 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.43549 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.578 _exptl_crystal_description plate _exptl_crystal_F_000 424 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.501 _refine_diff_density_min -0.520 _refine_diff_density_rms 0.107 _refine_ls_abs_structure_details ; Flack x determined using 525 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.07(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 253 _refine_ls_number_reflns 2518 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.103 _refine_ls_R_factor_all 0.0585 _refine_ls_R_factor_gt 0.0530 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1058P)^2^+0.5486P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1424 _refine_ls_wR_factor_ref 0.1691 _reflns_Friedel_coverage 0.295 _reflns_Friedel_fraction_full 0.407 _reflns_Friedel_fraction_max 0.355 _reflns_number_gt 2345 _reflns_number_total 2518 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2ce01171a2.cif _cod_data_source_block iran-ft-9-cold _cod_depositor_comments 'Adding full bibliography for 7245912--7245914.cif.' _cod_original_cell_volume 868.29(8) _cod_database_code 7245913 _shelxl_version_number 2013-4 _chemical_oxdiff_formula 'C8 H5 N3 O1 S1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 99.37 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups 2.a Aromatic/amide H refined with riding coordinates: N3(H3), C7(H7A), N7(H7), C15(H15), C10(H10), C3(H3A), C2(H2), C9(H9), C16(H16), C8(H8), C11(H11), C1(H1) ; _shelx_res_file ; TITL IRAN-FT-9-COLD in P21 #4 CELL 1.54184 9.877077 5.127649 17.512804 90 101.7761 90 ZERR 4 0.000459 0.000228 0.001098 0 0.0051 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O S UNIT 32 24 16 4 4 L.S. 8 PLAN 2 TEMP -173.15 REM reset to P21 #4 BOND fmap 2 ACTA REM C:/Users/Family/Desktop/IRAN-FT-9-COLD/struct/olex2_IRAN-FT-9-COLD/IR REM AN-FT-9-COLD.hkl WGHT 0.105800 0.548600 FVAR 6.87816 S2 5 -0.613016 -0.377419 -0.465175 11.00000 0.02167 0.01853 = 0.03198 -0.00432 0.00752 -0.00145 S1 5 -0.637513 1.314738 -0.016816 11.00000 0.01568 0.02591 = 0.03155 -0.00702 -0.00052 -0.00001 O1 4 -0.622373 0.948248 -0.126799 11.00000 0.01600 0.03211 = 0.03776 -0.01214 -0.00003 0.00260 N3 3 -0.838462 1.116456 -0.134712 11.00000 0.01352 0.02107 = 0.02750 -0.00064 0.00230 0.00295 AFIX 43 H3 2 -0.925289 1.109129 -0.159612 11.00000 -1.20000 AFIX 0 N6 3 -0.420259 0.349183 -0.248852 11.00000 0.01811 0.02372 = 0.02563 0.00371 0.00146 0.00600 N2 3 -0.936951 0.775060 -0.255216 11.00000 0.01632 0.01818 = 0.02484 -0.00021 0.00357 0.00197 C4 1 -0.802824 0.763987 -0.220257 11.00000 0.01731 0.02158 = 0.02561 0.00123 0.00480 0.00210 C12 1 -0.357642 0.151480 -0.279042 11.00000 0.02108 0.02056 = 0.02388 0.00785 0.00343 0.00163 N8 3 -0.800387 -0.078685 -0.427294 11.00000 0.02106 0.02449 = 0.02568 -0.00421 0.00258 0.00358 N1 3 -0.758599 0.391142 -0.294087 11.00000 0.01915 0.01899 = 0.02694 0.00080 0.00450 -0.00095 N5 3 -0.135811 0.254346 -0.202532 11.00000 0.01691 0.02288 = 0.03026 -0.00150 0.00359 0.00212 C7 1 -0.833801 1.602284 0.006954 11.00000 0.02423 0.02875 = 0.03109 -0.00192 0.00346 0.00100 AFIX 43 H7A 2 -0.884752 1.727566 0.029474 11.00000 -1.20000 AFIX 0 C6 1 -0.802318 1.295847 -0.074523 11.00000 0.01807 0.01872 = 0.02033 -0.00106 0.00371 -0.00994 N7 3 -0.578576 0.016804 -0.356064 11.00000 0.02004 0.01434 = 0.02655 -0.00187 0.00387 0.00191 AFIX 43 H7 2 -0.613156 0.139701 -0.330622 11.00000 -1.20000 AFIX 0 C15 1 -0.782065 -0.417621 -0.512412 11.00000 0.03111 0.03076 = 0.02522 -0.00473 0.00513 -0.00932 AFIX 43 H15 2 -0.813162 -0.541437 -0.552510 11.00000 -1.20000 AFIX 0 C10 1 -0.197095 0.454621 -0.174114 11.00000 0.02121 0.02376 = 0.03274 -0.00073 0.00217 0.00524 AFIX 43 H10 2 -0.142484 0.569507 -0.137795 11.00000 -1.20000 AFIX 0 C3 1 -0.979622 0.594188 -0.309368 11.00000 0.01551 0.02251 = 0.02530 0.00306 0.00354 -0.00150 AFIX 43 H3A 2 -1.073595 0.596219 -0.336006 11.00000 -1.20000 AFIX 0 C14 1 -0.669124 -0.127836 -0.412695 11.00000 0.02102 0.01389 = 0.03010 0.00058 0.00406 0.00104 C2 1 -0.892639 0.402127 -0.328708 11.00000 0.01641 0.02126 = 0.02731 0.00274 0.00279 -0.00554 AFIX 43 H2 2 -0.929127 0.276303 -0.367252 11.00000 -1.20000 AFIX 0 C5 1 -0.745805 0.951991 -0.156818 11.00000 0.01959 0.02811 = 0.02923 0.00203 0.00377 0.00614 C9 1 -0.216858 0.107151 -0.255225 11.00000 0.02656 0.02301 = 0.02343 -0.00564 0.00710 0.00131 AFIX 43 H9 2 -0.176719 -0.034641 -0.277585 11.00000 -1.20000 AFIX 0 C16 1 -0.863946 -0.248781 -0.484488 11.00000 0.02279 0.02760 = 0.03019 -0.00047 0.00211 0.00287 AFIX 43 H16 2 -0.961220 -0.246650 -0.503287 11.00000 -1.20000 AFIX 0 N4 3 -0.893180 1.453922 -0.056626 11.00000 0.01980 0.02642 = 0.02812 -0.00870 0.00496 -0.00007 C13 1 -0.440687 -0.024680 -0.338984 11.00000 0.02362 0.01783 = 0.02070 -0.00135 0.00383 0.00332 C8 1 -0.697958 1.557195 0.035076 11.00000 0.02765 0.01868 = 0.03113 -0.00217 0.00455 -0.00200 AFIX 43 H8 2 -0.643220 1.647549 0.077837 11.00000 -1.20000 AFIX 0 C11 1 -0.338540 0.499003 -0.196330 11.00000 0.02197 0.02571 = 0.02898 -0.00065 0.00152 0.00036 AFIX 43 H11 2 -0.378283 0.640161 -0.173464 11.00000 -1.20000 AFIX 0 C1 1 -0.715277 0.572093 -0.239572 11.00000 0.01930 0.01705 = 0.02854 0.00103 0.00283 0.00085 AFIX 43 H1 2 -0.621292 0.569986 -0.212956 11.00000 -1.20000 AFIX 0 O2 4 -0.382793 -0.195194 -0.369834 11.00000 0.02220 0.02623 = 0.03118 -0.00802 0.00481 0.00393 HKLF 4 REM IRAN-FT-9-COLD in P21 #4 REM R1 = 0.0530 for 2345 Fo > 4sig(Fo) and 0.0585 for all 2518 data REM 253 parameters refined using 1 restraints END WGHT 0.1056 0.6489 REM Highest difference peak 0.501, deepest hole -0.520, 1-sigma level 0.107 Q1 1 -0.5205 -0.3649 -0.4685 11.00000 0.05 0.50 Q2 1 -0.6037 1.7270 -0.0012 11.00000 0.05 0.50 ; _shelx_res_checksum 19239 _shelx_hkl_file ; 0 0 -2 2542.04 215.642 1 0 0 -2 2116.38 246.149 3 0 0 -3 4386.98 339.167 1 0 0 -3 4011.64 410.013 3 0 0 -4 200579. 2591.60 1 0 0 -4 189036. 3098.52 3 0 0 -5 3752.32 403.002 1 0 0 -5 3918.71 500.557 3 0 0 -6 63627.1 1790.36 1 0 0 -6 60466.6 2104.16 3 0 0 -7 3178.76 543.727 3 0 0 -7 3051.79 437.312 1 0 0 -8 37326.4 1611.58 1 0 0 -9 5967.41 662.383 1 0 0 -10 15905.4 1209.27 1 0 0 -11 964.011 330.794 1 0 0 -12 94.2536 118.290 1 0 0 -12 77.3373 77.9767 5 0 0 -13 338.825 168.716 5 0 0 -14 267.325 135.187 5 0 0 -15 8827.35 797.929 5 0 0 -16 445.965 183.179 5 0 0 17 3722.03 604.009 9 0 0 18 13528.4 1013.79 9 0 0 19 511.174 216.651 9 0 0 20 623.156 219.616 9 0 0 21 28.3810 50.1595 9 0 1 0-1.49306 19.3393 2 0 1 -1 3549.62 194.251 2 0 1 1 3748.16 274.712 2 0 1 2 116281. 1934.29 2 0 -1 -2 111402. 1304.23 1 0 -1 -3 79490.8 1254.84 1 0 -1 -4 124208. 1813.69 1 0 -1 -4 123496. 2742.19 3 0 -1 -5 74042.8 2331.68 3 0 -1 -5 75233.8 1657.81 1 0 -1 -6 22693.8 1380.36 3 0 -1 -6 24591.6 1100.91 1 0 -1 -7 82815.1 2763.33 3 0 -1 -7 85288.2 2314.85 1 0 -1 -8 75186.7 2256.66 1 0 -1 -8 70289.5 2691.49 3 0 -1 -9 23120.1 1338.38 1 0 -1 -9 23322.3 1675.77 3 0 -1 -10 22955.3 1439.91 1 0 1 -11 9516.55 841.071 5 0 1 -11 8228.51 970.516 7 0 1 -12 25843.9 1409.94 5 0 -1 -12 30000.4 1772.23 1 0 1 -12 24534.3 1732.37 7 0 -1 -13 6565.24 871.092 1 0 1 -13 6816.22 708.857 5 0 -1 -14 7215.06 875.057 1 0 1 -14 9327.62 834.745 5 0 1 15 16245.8 2148.87 2 0 -1 -15 10955.7 1067.25 1 0 1 -15 13616.7 1042.05 5 0 -1 15 13961.8 1093.21 9 0 1 16 15586.4 1247.98 9 0 -1 16 14191.1 1114.26 9 0 -1 17 4428.52 570.733 9 0 1 17 5434.83 721.914 9 0 1 18 10097.8 916.158 9 0 -1 18 7572.61 691.199 9 0 1 19 3530.13 497.397 9 0 1 20 2570.28 367.194 9 0 1 21 3676.49 337.249 9 0 2 0 14113.9 564.707 2 0 2 1 18847.6 716.789 2 0 2 -1 18321.3 608.080 2 0 2 2 6457.49 489.553 2 0 -2 -2 6271.32 389.608 1 0 2 3 62179.5 1779.05 2 0 -2 -3 56783.5 1339.87 1 0 -2 -4 111363. 2006.38 1 0 2 4 116088. 2710.19 2 0 -2 -4 110127. 2917.53 3 0 -2 -5 46833.6 1413.15 1 0 -2 -5 48929.1 2098.47 3 0 2 5 52899.0 2086.35 2 0 -2 -6 17211.6 946.707 1 0 2 6 16925.8 1325.07 2 0 -2 -6 18437.6 1365.42 3 0 -2 -7 4821.74 577.610 1 0 -2 -7 5362.37 795.248 3 0 2 7 4865.30 780.066 2 0 -2 -8 30765.4 1952.75 3 0 -2 -8 28218.7 1525.29 1 0 -2 -9 914.601 303.726 1 0 -2 -9 1378.38 454.936 3 0 2 9 337.339 284.731 2 0 2 -10 14746.5 1224.73 6 0 2 -10 15019.4 1314.18 7 0 2 10 12256.6 1569.13 2 0 2 -10 14722.1 1070.55 5 0 2 11 7074.87 1269.91 2 0 2 -11 8424.31 1001.29 7 0 2 -11 8051.25 809.459 5 0 -2 -11 9474.20 1020.62 1 0 2 12 13092.7 1785.91 2 0 2 -12 11984.6 1248.28 7 0 2 -12 11874.5 995.173 5 0 -2 -12 12623.9 1266.73 1 0 -2 -13 10316.9 1123.03 1 0 2 13 10484.6 1695.90 2 0 2 -13 11164.8 1232.80 7 0 2 -13 11640.0 1023.06 5 0 2 14 5370.57 787.649 9 0 -2 -14 4400.36 750.496 1 0 2 14 6714.72 1339.23 2 0 2 15 8871.34 1001.67 9 0 2 16 2158.43 499.167 9 0 2 17 3432.33 565.977 9 0 2 18 1536.97 369.280 9 0 2 19 1362.78 293.347 9 0 2 20 1408.36 239.605 9 0 3 0-6.55771 54.5662 2 0 3 1 1743.75 251.733 2 0 -3 -1 1793.97 269.299 1 0 -3 -2 1199.41 239.594 1 0 3 2 950.175 218.989 2 0 3 3 26375.7 1187.92 2 0 -3 -3 29158.6 1149.78 1 0 -3 -4 38059.3 1445.43 1 0 3 4 35701.9 1631.51 2 0 3 5 3943.41 613.724 2 0 -3 -5 3959.49 488.931 1 0 3 6 8568.24 951.315 2 0 3 -6 9299.34 817.211 6 0 -3 -6 8217.17 769.295 1 0 3 -7 28644.4 1497.62 6 0 3 -7 24826.6 1739.29 7 0 -3 -7 27821.3 1596.56 1 0 3 7 30423.1 1997.77 2 0 3 8 7004.68 1001.36 2 0 3 -8 6678.02 937.339 7 0 -3 -8 6337.19 820.050 1 0 3 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4 36415.4 1658.79 4 0 4 -5 19806.3 1347.26 6 0 4 5 19923.9 1241.81 4 0 4 6 1224.98 337.738 4 0 4 -6 804.780 299.224 6 0 4 -7 36951.8 1911.99 6 0 4 7 40292.6 1894.31 4 0 4 -8 21413.7 1496.41 6 0 4 8 26286.0 1602.63 4 0 4 9 3224.13 613.368 4 0 4 -9 2362.18 533.280 6 0 4 -10 842.921 399.910 6 0 4 10 827.548 356.776 4 0 4 11 1385.48 478.809 4 0 4 12 974.557 334.252 4 0 4 13 13235.3 1097.47 4 0 4 14 9370.73 816.521 4 0 4 15 2478.42 385.054 4 0 4 16 2500.21 333.536 4 0 4 17 1795.84 229.445 4 0 5 0-217.109 246.293 6 0 5 0-27.8503 136.671 4 0 5 -1 10463.9 939.784 4 0 5 1 9034.24 978.058 6 0 5 -1 10182.6 1022.84 6 0 5 1 10016.4 909.043 4 0 5 -2 23525.6 1563.86 6 0 5 2 23076.6 1379.46 4 0 5 2 19308.8 1410.15 6 0 5 -2 23865.9 1438.77 4 0 5 3 13248.7 1042.06 4 0 5 3 10886.1 1024.50 6 0 5 -3 12725.1 1151.29 6 0 5 -4 3163.14 617.764 6 0 5 4 2621.00 482.774 4 0 5 5 2917.18 513.472 4 0 5 -5 2501.72 567.052 6 0 5 -6 6431.10 843.700 6 0 5 6 7456.46 791.379 4 0 5 7 10417.2 930.459 4 0 5 -7 9056.24 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23906.9 1675.06 5 8 -1 -8 22977.1 1640.74 5 -8 1 8 18249.3 1464.85 2 8 1 -7 16756.4 1452.78 9 8 -1 -7 17576.6 1455.13 5 -8 1 7 14445.0 1275.97 2 -8 1 6 177.749 163.725 2 8 1 -6 405.292 294.130 9 8 1 -6 363.847 374.487 5 8 1 -5 29786.0 1956.37 9 8 1 -5 32536.5 1947.09 5 8 -1 -5 34751.8 2231.76 9 8 -1 -4 10763.5 1253.40 9 8 1 -4 10129.8 1135.06 9 8 1 -4 10279.3 1097.52 5 8 -1 -3 22366.3 1795.09 9 8 1 -3 20766.2 1641.74 9 8 1 -3 19659.6 1532.82 5 8 1 -2 15116.0 1360.71 9 8 -1 -2 15743.8 1505.83 9 8 -1 -1 800.659 356.575 9 8 1 -1 679.296 356.869 9 8 -1 0 8824.62 1152.64 9 8 1 0 8873.74 1107.24 9 8 1 1 11820.7 1286.39 9 8 -1 1 11422.8 1249.82 9 8 -1 2 25934.1 1876.89 9 8 1 2 22944.9 1794.56 9 8 1 3 13803.7 1372.87 9 8 -1 3 12771.3 1309.14 9 8 -1 4 20047.4 1665.79 9 8 1 4 21024.8 1656.76 9 8 -1 5 4046.08 747.812 9 8 1 5 3027.37 655.567 9 8 -1 6 16175.7 1420.71 9 8 1 6 18375.1 1558.33 9 8 -1 7 7599.18 939.989 9 8 1 7 8182.94 1020.43 9 8 -1 8 6468.17 828.120 9 8 1 8 6936.04 908.004 9 8 1 9 252.580 241.176 9 8 1 10 15309.7 1161.10 9 8 1 11 2186.35 421.255 9 8 1 12 7185.38 664.310 9 8 1 13 3579.17 390.569 9 8 2 -17 1290.81 206.098 5 8 2 -17 1457.55 257.927 7 8 2 -16 2512.24 331.852 5 8 -2 -16 1347.39 218.853 5 8 2 -16 2445.37 380.880 7 8 2 -15 1881.37 326.808 5 8 -2 -15 1963.92 327.270 5 8 2 -15 1947.87 383.063 7 8 2 -14 2938.45 440.602 5 8 -2 -14 3722.46 536.162 5 8 2 -14 2506.69 622.061 8 8 2 -13 1657.61 355.647 5 8 -2 -13 2001.27 426.491 5 8 2 -13 1745.47 523.389 8 8 2 -12 2772.86 501.970 5 8 2 -12 2067.57 573.755 8 8 2 -11 7411.95 827.759 5 8 -2 -11 9165.33 979.720 5 8 2 -11 8922.77 1157.06 8 8 2 -10 5358.91 743.392 5 8 -2 -10 5801.95 819.201 5 8 2 -10 6323.76 973.312 8 8 2 -9 8044.80 934.809 5 8 -2 -9 8003.89 963.198 5 8 2 -8 5234.57 764.790 5 8 -2 -8 4676.44 756.306 5 -8 2 7 3565.40 662.648 2 8 -2 -7 2690.52 591.394 5 8 2 -6 29529.7 1875.68 9 -8 2 6 29846.3 1954.41 2 -8 -2 5 12396.6 1144.48 1 8 2 -5 29324.1 1866.01 9 -8 -2 4 307.080 221.736 1 8 2 -4 735.667 373.179 9 -8 -2 3 11922.1 1065.27 1 8 2 -3 20914.8 1601.90 9 8 2 -2 9696.92 1127.77 9 -8 -2 2 6932.10 848.061 1 8 2 -1 88140.8 3247.39 9 -8 -2 1 72670.8 2738.44 1 8 2 0 3373.85 680.422 9 -8 -2 0 2350.37 469.989 1 8 2 1 12680.8 1306.81 9 -8 -2 -1 7942.17 906.720 1 8 2 2 7357.38 1025.10 9 -8 -2 -2 3963.34 629.769 1 8 2 3 17402.6 1528.88 9 8 2 4 4027.56 737.001 9 8 2 5 10630.3 1153.92 9 8 2 6 22238.5 1634.26 9 8 2 7 265.269 261.328 9 8 2 8 5845.41 785.334 9 8 2 9 3469.71 579.742 9 8 2 10 1045.23 311.128 9 8 2 11 2299.53 401.749 9 8 2 12 641.406 183.777 9 8 3 -16 764.244 175.995 7 8 3 -15 1825.96 319.224 7 8 3 -14 1932.88 363.879 7 8 3 -12 1663.05 461.613 8 8 3 -11 9760.02 1167.12 8 8 -3 -10 748.033 281.686 5 8 3 -10 426.456 312.462 8 8 -3 -9 21441.8 1433.68 5 8 3 -9 19640.1 1634.28 8 8 -3 -8 2865.84 550.480 5 8 3 -8 2646.40 619.957 8 8 -3 -7 1748.49 441.576 5 8 -3 -6 3446.05 656.193 5 8 3 -6 2944.53 405.819 6 8 3 -5 409.504 196.135 6 8 3 -4 19851.9 1098.22 6 8 3 -3 394.904 190.857 6 8 3 -3 441.297 276.843 9 8 3 -2 11579.2 1123.65 9 8 3 -1 9101.58 986.899 9 8 3 0 1538.47 459.606 9 8 3 1 10663.7 1081.29 9 8 3 2 7814.71 905.124 9 8 3 3 7483.90 897.568 9 8 3 4 8169.67 917.283 9 8 3 5 5108.28 738.629 9 8 3 6 2000.89 451.618 9 8 3 7 14514.1 1074.14 9 8 3 8 3178.46 465.931 9 8 3 9 2008.45 334.756 9 8 4 -12 3028.57 358.280 7 8 4 -11 7267.74 612.000 7 8 4 -10 1792.61 331.113 7 8 4 -9 2043.98 448.754 8 8 4 -8 1431.07 400.537 8 8 4 -7 2074.13 476.074 8 8 4 -7 1733.89 273.279 6 8 4 -6 9743.23 1015.22 8 8 4 -6 14207.9 788.588 6 8 4 -5 415.024 241.781 8 8 4 -5 17532.7 929.587 6 8 4 -4 226.516 193.347 8 8 4 -4 2406.81 361.092 6 8 4 -3 134.809 155.732 8 8 4 -3 4633.57 507.302 6 8 4 -2 8474.98 700.756 6 8 4 -1 3994.88 493.646 6 8 4 0 5993.81 598.487 6 8 4 1 1216.45 289.005 6 8 4 2 589.569 218.783 6 8 4 3 2009.16 347.035 6 8 4 4 863.662 216.277 6 8 4 5 5776.88 500.228 6 8 4 6 1197.65 212.621 6 9 0 -18 45.2941 58.1856 5 9 0 -17 5742.16 469.694 5 9 0 -16-43.8870 111.271 5 9 0 -15 990.527 276.156 5 9 0 -14 253.070 210.199 5 9 0 -13 66843.9 2475.73 5 9 0 -13 63969.6 2849.31 8 9 0 -12 10179.8 1036.85 5 9 0 -12 10895.4 1246.14 8 9 0 -11 29391.5 1799.68 5 9 0 -11 31439.7 2114.24 8 9 0 -10 560.225 304.972 5 9 0 -10 26.0139 165.972 8 9 0 -9 33713.9 2025.79 5 9 0 -8 68866.1 2870.05 5 9 0 -7 32909.0 1995.23 5 9 0 -6 2206.81 598.137 9 9 0 -6 2783.22 640.605 5 9 0 -5-50.2305 233.568 9 9 0 -5 161.846 261.100 5 9 0 -4 4895.50 862.183 9 9 0 -3 4552.01 850.912 9 9 0 -2 16422.8 1573.74 9 9 0 -1 337.543 332.638 9 9 0 0 2099.50 598.626 9 9 0 1 548.633 383.469 9 9 0 2 568.018 328.159 9 9 0 3 8808.39 1113.54 9 9 0 4 841.145 405.152 9 9 0 5 327.608 273.849 9 9 0 6 2930.63 606.725 9 9 0 7 1138.69 396.693 9 9 0 8-233.626 204.919 9 9 0 9 3874.75 546.049 9 9 0 10 8753.62 675.803 9 9 1 -17 3766.53 353.950 5 9 -1 -17 3968.56 357.845 5 9 1 -16 932.407 220.552 5 9 -1 -16 618.506 180.627 5 9 1 -15 13807.1 881.849 5 9 -1 -15 14173.6 928.622 5 9 1 -14 452.936 225.082 5 9 -1 -14 1084.35 318.354 5 9 1 -14 530.212 322.257 8 9 1 -13 6008.08 700.257 5 9 -1 -13 6084.64 745.730 5 9 1 -13 5709.23 874.707 8 9 1 -12 620.712 301.516 5 9 -1 -12 512.598 287.422 5 9 1 -12 625.222 332.516 8 9 1 -11 6479.83 825.026 5 9 -1 -11 4725.59 725.581 5 9 1 -11 6193.62 936.473 8 9 1 -10 17217.3 1385.89 5 9 -1 -10 17774.1 1422.30 5 9 1 -10 18749.6 1612.33 8 9 1 -9 25696.3 1719.93 5 9 -1 -9 26152.2 1728.14 5 9 1 -8 5072.04 798.432 5 9 -1 -8 4873.81 782.103 5 9 1 -7 10719.0 1142.98 5 9 -1 -7 8946.55 1059.89 5 9 1 -6 4178.13 727.466 5 9 1 -6 3034.21 681.653 9 9 1 -5 35249.1 2155.66 9 9 1 -5 36714.8 2090.78 5 9 -1 -4 20159.4 1739.56 9 9 1 -4 16959.8 1543.36 9 9 1 -4 16614.0 1410.70 5 9 -1 -3 10025.0 1237.92 9 9 1 -3 11582.7 1290.88 9 9 1 -3 11361.1 1139.07 5 9 1 -2 8111.33 1070.35 9 9 1 -2 6845.94 914.766 5 9 -1 -2 6429.88 987.652 9 9 -1 -1 21696.3 1828.85 9 9 1 -1 19058.9 1623.64 9 9 -1 0 7585.24 1089.92 9 9 1 0 7002.03 993.640 9 9 -1 1 4271.41 791.329 9 9 1 1 3462.70 714.713 9 9 -1 2 17233.1 1544.36 9 9 1 2 15123.0 1446.90 9 9 -1 3 13791.6 1360.74 9 9 1 3 13545.8 1373.16 9 9 -1 4 8904.29 1046.65 9 9 1 4 8688.23 1083.02 9 9 -1 5 11945.7 1169.73 9 9 1 5 13850.3 1323.06 9 9 -1 6 1859.27 441.049 9 9 1 6 1650.79 475.274 9 9 -1 7 5107.60 635.005 9 9 1 7 4915.63 737.263 9 9 1 8 21996.8 1431.32 9 9 1 9 3062.09 509.667 9 9 1 10 3545.58 473.844 9 9 1 11 1069.65 220.905 9 9 -2 -15 2653.21 308.076 5 9 2 -15 3019.04 392.343 7 9 2 -14 4700.55 441.614 5 9 -2 -14 6027.91 569.771 5 9 2 -13 646.787 201.029 5 9 -2 -13 790.696 270.814 5 9 2 -13 665.054 363.792 8 9 2 -12 8126.20 695.519 5 9 -2 -12 11151.9 956.987 5 9 2 -12 10858.9 1193.59 8 9 2 -11 2452.10 427.126 5 9 -2 -11 2861.14 532.445 5 9 2 -11 3556.65 725.872 8 9 2 -10 1740.80 398.725 5 9 -2 -10 1863.19 463.789 5 9 2 -10 2257.65 588.444 8 9 -2 -9 1251.63 390.818 5 9 -2 -8 13889.6 1235.22 5 9 -2 -7 2676.21 583.745 5 9 2 -6 780.293 344.864 9 9 2 -5 721.115 325.769 9 9 2 -4 621.660 345.084 9 9 2 -3 6681.10 944.275 9 9 2 -2 6760.00 941.141 9 9 2 -1 16320.8 1435.57 9 9 2 0 15571.2 1407.90 9 9 2 1 472.584 314.106 9 9 2 2 11958.7 1200.12 9 9 2 3 4776.54 772.791 9 9 2 4 2238.17 533.314 9 9 2 5 586.564 299.361 9 9 2 6 766.334 323.822 9 9 2 7 3865.15 592.416 9 9 2 8 883.576 297.087 9 9 2 9 15319.3 934.468 9 9 2 10 1700.85 261.795 9 9 3 -14 201.911 129.034 7 9 3 -13 743.415 237.557 7 9 3 -12 1088.75 367.780 8 9 3 -11 2394.92 552.874 8 9 -3 -10 3415.21 473.830 5 9 3 -10 3276.96 633.871 8 9 -3 -9 540.289 244.783 5 9 3 -9 451.492 292.000 8 9 -3 -8 18053.0 1261.26 5 9 3 -8 16014.0 1368.24 8 9 -3 -7 2609.59 506.052 5 9 -3 -6 13908.5 1187.21 5 9 -3 -5 4358.87 700.754 5 9 3 -5 4519.78 459.210 6 9 3 -4 27605.8 1178.09 6 9 3 -3 1553.84 411.685 9 9 3 -3 2333.39 356.996 6 9 3 -2 309.583 172.662 6 9 3 -2 1108.44 263.489 9 9 3 -1 3373.29 568.742 9 9 3 -1 4276.89 493.557 6 9 3 0 9682.07 959.972 9 9 3 1 4338.16 642.053 9 9 3 2 2063.75 464.736 9 9 3 3 8757.76 845.297 9 9 3 4 1864.86 407.065 9 9 3 5 9570.29 796.148 9 9 3 6 418.345 175.855 9 9 4 -6 55.2572 66.2408 8 9 4 -5-117.802 128.844 8 9 4 -4 2422.46 278.002 6 9 4 -3 11538.6 638.659 6 9 4 -2 7733.29 534.735 6 9 4 -1 2870.96 337.413 6 9 4 0 3980.23 391.305 6 9 4 1 3566.17 363.555 6 9 4 2 4169.54 380.347 6 9 4 3 1449.39 217.888 6 10 0 -16 8387.29 516.498 5 10 0 -15 1513.91 269.364 5 10 0 -14 7648.05 668.141 5 10 0 -13 15708.2 1057.09 5 10 0 -12 191.145 193.089 5 10 0 -11 246.232 204.674 5 10 0 -11 450.828 308.830 8 10 0 -10 3202.97 585.066 5 10 0 -10 2812.55 589.731 8 10 0 -9 21925.0 1525.69 5 10 0 -9 22540.6 1635.33 8 10 0 -8 13505.8 1237.32 5 10 0 -7 9446.02 1060.98 5 10 0 -6 15028.1 1313.03 5 10 0 -5 5448.31 896.643 9 10 0 -5 5005.68 776.648 5 10 0 -4 9748.30 1188.28 9 10 0 -4 10025.2 1116.03 5 10 0 -3 6015.61 939.640 9 10 0 -3 5607.39 837.491 5 10 0 -2 21972.1 1773.85 9 10 0 -1 700.029 373.847 9 10 0 0 651.205 386.948 9 10 0 1 20817.7 1643.68 9 10 0 2 3846.55 702.277 9 10 0 3 1188.08 426.153 9 10 0 4 2001.76 484.580 9 10 0 5 18881.8 1342.22 9 10 0 6 2400.45 462.565 9 10 0 7 10348.6 816.952 9 10 0 8 1248.33 257.517 9 10 1 -15 821.147 166.946 5 10 -1 -15 1272.23 233.441 5 10 1 -14 5666.02 511.009 5 10 -1 -14 5695.94 569.484 5 10 1 -13 4105.04 496.725 5 10 -1 -13 3455.18 498.594 5 10 1 -13 3936.91 653.781 8 10 1 -12 8155.84 749.116 5 10 -1 -12 8159.76 810.732 5 10 1 -12 8395.90 987.014 8 10 1 -11 30746.3 1553.87 5 10 -1 -11 30112.1 1651.01 5 10 1 -11 32844.3 1989.54 8 10 1 -10 9699.23 920.939 5 10 -1 -10 10889.6 1027.15 5 10 1 -10 11016.4 1162.09 8 10 1 -9 764.966 337.998 5 10 -1 -9 780.696 348.057 5 10 1 -8 6412.91 795.655 5 10 -1 -8 6522.98 852.574 5 10 1 -7 4099.27 659.151 5 10 -1 -7 6004.99 841.203 5 10 1 -6 1990.78 475.202 5 10 -1 -6 2686.07 602.589 5 10 1 -5 21706.0 1649.77 9 10 1 -5 23064.6 1551.26 5 10 -1 -5 19909.9 1551.92 5 10 1 -4 7378.22 1008.27 9 10 1 -4 6561.10 832.415 5 10 1 -3 2409.74 582.938 9 10 -1 -2 1430.03 489.289 9 10 1 -2 1058.47 429.416 9 10 -1 -1 11749.5 1246.19 9 10 1 -1 10294.4 1146.55 9 10 -1 0 4398.66 761.197 9 10 1 0 3855.81 730.342 9 10 -1 1 75.7113 241.073 9 10 1 1 788.655 345.562 9 10 -1 2 3941.87 663.895 9 10 1 2 5254.23 817.403 9 10 -1 3 1716.35 435.496 9 10 1 3 2065.45 513.712 9 10 1 4 4093.53 662.579 9 10 -1 4 3117.83 525.129 9 10 1 5 3721.76 591.108 9 10 1 6 3339.01 541.022 9 10 1 7 1688.16 364.488 9 10 1 8 921.526 243.602 9 10 -2 -13 3097.13 376.063 5 10 2 -13 2888.69 512.448 8 10 -2 -12 11043.3 808.555 5 10 2 -12 9721.93 975.832 8 10 -2 -11 594.651 239.167 5 10 2 -11 436.948 274.101 8 10 -2 -10 6053.34 717.616 5 10 2 -10 5837.29 825.818 8 10 -2 -9 1147.30 353.137 5 10 2 -9 1710.11 472.860 8 10 -2 -8 1579.07 425.942 5 10 -2 -7 1353.04 402.765 5 10 -2 -6 1725.90 463.193 5 10 -2 -5 898.423 372.092 5 10 2 -4 1333.66 410.080 9 10 2 -3 3405.59 637.347 9 10 2 -2 3103.10 612.217 9 10 2 -2 2345.66 318.263 6 10 2 -1 115.610 222.447 9 10 2 0 5827.43 794.188 9 10 2 1 1199.43 427.410 9 10 2 2 9642.20 972.277 9 10 2 3 1220.06 370.174 9 10 2 4 29120.8 1540.06 9 10 2 5 2025.74 411.739 9 10 2 6 7679.95 681.582 9 10 2 7 2931.19 383.263 9 10 3 -11 1708.36 347.991 8 10 3 -10 2656.52 479.786 8 10 -3 -9 1918.73 304.116 5 10 3 -9 2247.23 469.143 8 10 -3 -8 7704.61 668.596 5 10 3 -8 8233.86 878.799 8 10 -3 -7 3729.07 516.575 5 10 3 -7 2980.53 556.090 8 10 -3 -6 39607.4 1686.37 5 10 3 -6 34774.0 1808.97 8 10 -3 -5 1211.24 358.973 5 10 -3 -4 7291.61 787.217 5 10 -3 -3 1099.33 340.310 5 10 3 -2 12027.3 647.560 6 10 3 -1 227.624 122.902 6 10 3 0-221.514 175.162 9 10 3 0 12472.9 677.458 6 10 3 1 706.754 177.796 6 10 3 1 57.2028 68.9983 9 10 3 2 149.067 103.663 9 10 3 2 3980.80 372.478 6 10 3 3 414.113 131.322 6 10 3 4 263.566 103.984 6 11 0 -14 1888.22 242.112 5 11 0 -13 1601.04 269.228 5 11 0 -12 5240.20 542.378 5 11 0 -11 170.011 154.859 5 11 0 -10 300.926 203.019 5 11 0 -9 6725.65 732.658 5 11 0 -8 24480.5 1433.67 5 11 0 -8 22337.1 1423.78 8 11 0 -7-20.2004 142.091 5 11 0 -7 408.523 227.802 8 11 0 -6 11476.5 1036.41 5 11 0 -5 2994.09 566.508 5 11 0 -4 641.300 289.090 5 11 0 -3 4039.61 704.207 9 11 0 -3 4075.97 606.919 5 11 0 -2 5522.18 776.169 9 11 0 -2 5059.06 664.345 5 11 0 -1 8041.04 937.788 9 11 0 -1 7334.83 756.538 5 11 0 0 4466.85 690.118 9 11 0 0-125.013 148.240 5 11 0 1 17240.2 1255.88 9 11 0 2 1895.06 438.647 9 11 0 3 8192.79 768.561 9 11 0 4 98.8653 112.565 9 11 0 5 10260.3 673.047 9 11 -1 -13 7381.03 531.498 5 11 1 -12 7311.01 483.712 5 11 -1 -12 11849.7 771.459 5 11 1 -11 1813.62 279.244 5 11 1 -11 2274.40 429.009 8 11 1 -10 2233.49 350.546 5 11 1 -10 2741.32 521.632 8 11 1 -9-241.233 147.779 5 11 -1 -9-44.4629 163.865 5 11 1 -9 184.277 201.929 8 11 -1 -8 6413.57 736.573 5 11 1 -8 6343.95 785.272 8 11 1 -7 62.9877 113.313 5 11 -1 -7 1837.70 437.325 5 11 -1 -6 4625.89 655.795 5 11 -1 -5 3722.05 602.494 5 11 -1 -4 3309.73 590.529 5 11 1 -3 14473.3 1214.62 9 11 -1 -3 15792.0 1230.04 5 11 1 -2 655.874 308.447 9 11 -1 -2 878.822 324.965 5 11 1 -1 1256.40 379.518 9 11 -1 -1 1063.13 336.958 5 11 1 0 13045.3 1116.64 9 11 1 1 3983.88 615.056 9 11 1 2 963.538 322.673 9 11 1 3 1722.28 371.880 9 11 1 4 5004.01 571.008 9 11 1 5 1612.23 290.994 9 11 -2 -11 5884.47 469.208 5 11 2 -11 5038.20 580.527 8 11 -2 -10 9408.85 690.555 5 11 2 -10 8570.73 808.377 8 11 -2 -9 1857.56 352.506 5 11 2 -9 1500.59 374.569 8 11 -2 -8 511.531 224.166 5 11 2 -8 805.703 303.416 8 11 -2 -7 3381.50 511.069 5 11 2 -7 3389.57 558.413 8 11 -2 -6 185.415 175.278 5 11 -2 -5 6187.97 699.771 5 11 -2 -4 3229.32 517.452 5 11 -2 -3 8846.41 850.868 5 11 2 -2 826.193 302.053 9 11 -2 -2 810.998 290.587 5 11 2 -1 5307.45 635.630 9 11 -2 -1 6002.15 680.459 5 11 2 0 2050.30 414.221 9 11 2 1 1192.15 305.094 9 11 2 2 16867.7 977.634 9 11 2 3 2818.67 385.910 9 12 0 -8 2155.09 300.534 5 12 0 -7 472.994 164.104 5 12 0 -6 13179.0 764.172 5 12 0 -5-12.0179 57.8688 5 12 -1 -9 4398.45 412.881 5 12 -1 -8 912.110 220.100 5 12 -1 -7 2153.74 333.866 5 12 -1 -6 183.876 126.848 5 12 1 -6 193.514 140.462 8 12 -1 -5 173.906 144.231 5 12 1 -5 102.473 108.423 8 12 -1 -4 1820.76 325.294 5 12 -1 -3 1437.38 280.933 5 12 -1 -2 4136.60 438.642 5 0 0 0 0.00 0.00 0 TITL IRAN-FT-9-COLD in P2(1)/m REM P2(1)/m (#11 in standard setting) CELL 1.54184 9.877077 5.127649 17.512804 90.0000 101.7761 90.0000 ZERR 4.00 0.000459 0.000228 0.001098 0.0000 0.0051 0.0000 LATT 1 SYMM -x, y+1/2,-z SFAC C H N O S UNIT 32.00 20.00 12.00 4.00 4.00 TREF HKLF 4 END ; _shelx_hkl_checksum 16698 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S2 S -0.61302(15) -0.3774(3) -0.46517(8) 0.0238(4) Uani 1 1 d . . . . . S1 S -0.63751(14) 1.3147(3) -0.01682(8) 0.0251(4) Uani 1 1 d . . . . . O1 O -0.6224(4) 0.9482(10) -0.1268(3) 0.0294(10) Uani 1 1 d . . . . . N3 N -0.8385(5) 1.1165(11) -0.1347(3) 0.0210(10) Uani 1 1 d . . . . . H3 H -0.9253 1.1091 -0.1596 0.025 Uiso 1 1 calc R . . . . N6 N -0.4203(5) 0.3492(11) -0.2489(3) 0.0229(11) Uani 1 1 d . . . . . N2 N -0.9370(5) 0.7751(11) -0.2552(3) 0.0199(10) Uani 1 1 d . . . . . C4 C -0.8028(6) 0.7640(13) -0.2203(3) 0.0214(12) Uani 1 1 d . . . . . C12 C -0.3576(6) 0.1515(13) -0.2790(3) 0.0220(12) Uani 1 1 d . . . . . N8 N -0.8004(5) -0.0787(11) -0.4273(3) 0.0241(11) Uani 1 1 d . . . . . N1 N -0.7586(5) 0.3911(10) -0.2941(3) 0.0217(11) Uani 1 1 d . . . . . N5 N -0.1358(5) 0.2543(11) -0.2025(3) 0.0235(11) Uani 1 1 d . . . . . C7 C -0.8338(6) 1.6023(15) 0.0070(4) 0.0283(13) Uani 1 1 d . . . . . H7A H -0.8848 1.7276 0.0295 0.034 Uiso 1 1 calc R . . . . C6 C -0.8023(5) 1.2958(13) -0.0745(3) 0.0191(11) Uani 1 1 d . . . . . N7 N -0.5786(5) 0.0168(10) -0.3561(3) 0.0204(10) Uani 1 1 d . . . . . H7 H -0.6132 0.1397 -0.3306 0.025 Uiso 1 1 calc R . . . . C15 C -0.7821(7) -0.4176(14) -0.5124(4) 0.0291(15) Uani 1 1 d . . . . . H15 H -0.8132 -0.5414 -0.5525 0.035 Uiso 1 1 calc R . . . . C10 C -0.1971(6) 0.4546(14) -0.1741(4) 0.0264(13) Uani 1 1 d . . . . . H10 H -0.1425 0.5695 -0.1378 0.032 Uiso 1 1 calc R . . . . C3 C -0.9796(6) 0.5942(13) -0.3094(3) 0.0212(12) Uani 1 1 d . . . . . H3A H -1.0736 0.5962 -0.3360 0.025 Uiso 1 1 calc R . . . . C14 C -0.6691(6) -0.1278(12) -0.4127(3) 0.0218(12) Uani 1 1 d . . . . . C2 C -0.8926(6) 0.4021(12) -0.3287(3) 0.0219(12) Uani 1 1 d . . . . . H2 H -0.9291 0.2763 -0.3673 0.026 Uiso 1 1 calc R . . . . C5 C -0.7458(6) 0.9520(14) -0.1568(4) 0.0258(13) Uani 1 1 d . . . . . C9 C -0.2169(6) 0.1072(14) -0.2552(3) 0.0241(13) Uani 1 1 d . . . . . H9 H -0.1767 -0.0346 -0.2776 0.029 Uiso 1 1 calc R . . . . C16 C -0.8639(6) -0.2488(14) -0.4845(4) 0.0273(14) Uani 1 1 d . . . . . H16 H -0.9612 -0.2467 -0.5033 0.033 Uiso 1 1 calc R . . . . N4 N -0.8932(5) 1.4539(12) -0.0566(3) 0.0248(11) Uani 1 1 d . . . . . C13 C -0.4407(6) -0.0247(13) -0.3390(3) 0.0208(12) Uani 1 1 d . . . . . C8 C -0.6980(7) 1.5572(13) 0.0351(4) 0.0260(13) Uani 1 1 d . . . . . H8 H -0.6432 1.6475 0.0778 0.031 Uiso 1 1 calc R . . . . C11 C -0.3385(6) 0.4990(14) -0.1963(4) 0.0261(13) Uani 1 1 d . . . . . H11 H -0.3783 0.6402 -0.1735 0.031 Uiso 1 1 calc R . . . . C1 C -0.7153(6) 0.5721(12) -0.2396(3) 0.0219(13) Uani 1 1 d . . . . . H1 H -0.6213 0.5700 -0.2130 0.026 Uiso 1 1 calc R . . . . O2 O -0.3828(4) -0.1952(10) -0.3698(2) 0.0266(9) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S2 0.0217(7) 0.0185(7) 0.0320(7) -0.0043(6) 0.0075(5) -0.0014(6) S1 0.0157(6) 0.0259(8) 0.0315(7) -0.0070(7) -0.0005(5) 0.0000(6) O1 0.016(2) 0.032(3) 0.038(2) -0.012(2) 0.0000(17) 0.003(2) N3 0.014(2) 0.021(3) 0.027(2) -0.001(2) 0.0023(18) 0.003(2) N6 0.018(2) 0.024(3) 0.026(2) 0.004(2) 0.0015(18) 0.006(2) N2 0.016(2) 0.018(3) 0.025(2) 0.000(2) 0.0036(17) 0.002(2) C4 0.017(3) 0.022(3) 0.026(3) 0.001(3) 0.005(2) 0.002(2) C12 0.021(3) 0.021(3) 0.024(3) 0.008(3) 0.003(2) 0.002(3) N8 0.021(2) 0.024(3) 0.026(2) -0.004(2) 0.0026(19) 0.004(2) N1 0.019(2) 0.019(3) 0.027(2) 0.001(2) 0.0045(18) -0.001(2) N5 0.017(2) 0.023(3) 0.030(2) -0.002(2) 0.0036(19) 0.002(2) C7 0.024(3) 0.029(3) 0.031(3) -0.002(3) 0.003(2) 0.001(3) C6 0.018(2) 0.019(3) 0.020(2) -0.001(3) 0.0037(19) -0.010(3) N7 0.020(2) 0.014(2) 0.027(2) -0.002(2) 0.0039(19) 0.002(2) C15 0.031(3) 0.031(4) 0.025(3) -0.005(3) 0.005(2) -0.009(3) C10 0.021(3) 0.024(3) 0.033(3) -0.001(3) 0.002(2) 0.005(3) C3 0.016(3) 0.023(3) 0.025(3) 0.003(3) 0.004(2) -0.002(2) C14 0.021(3) 0.014(3) 0.030(3) 0.001(2) 0.004(2) 0.001(2) C2 0.016(3) 0.021(3) 0.027(3) 0.003(3) 0.003(2) -0.006(2) C5 0.020(3) 0.028(3) 0.029(3) 0.002(3) 0.004(2) 0.006(3) C9 0.027(3) 0.023(3) 0.023(3) -0.006(3) 0.007(2) 0.001(3) C16 0.023(3) 0.028(4) 0.030(3) 0.000(3) 0.002(2) 0.003(3) N4 0.020(2) 0.026(3) 0.028(2) -0.009(2) 0.0050(19) 0.000(2) C13 0.024(3) 0.018(3) 0.021(3) -0.001(2) 0.004(2) 0.003(3) C8 0.028(3) 0.019(3) 0.031(3) -0.002(3) 0.005(2) -0.002(3) C11 0.022(3) 0.026(3) 0.029(3) -0.001(3) 0.002(2) 0.000(3) C1 0.019(3) 0.017(3) 0.029(3) 0.001(3) 0.003(2) 0.001(2) O2 0.022(2) 0.026(2) 0.031(2) -0.008(2) 0.0048(16) 0.004(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C15 S2 C14 87.7(3) . . ? C8 S1 C6 87.9(3) . . ? C5 N3 C6 122.9(5) . . ? C11 N6 C12 116.1(5) . . ? C3 N2 C4 115.8(5) . . ? N2 C4 C5 120.0(5) . . ? N2 C4 C1 121.4(6) . . ? C1 C4 C5 118.5(5) . . ? N6 C12 C9 121.1(6) . . ? N6 C12 C13 119.9(5) . . ? C9 C12 C13 119.0(6) . . ? C14 N8 C16 108.0(5) . . ? C1 N1 C2 115.9(5) . . ? C9 N5 C10 116.1(5) . . ? C8 C7 N4 115.3(6) . . ? N3 C6 S1 123.0(4) . . ? N4 C6 S1 116.0(4) . . ? N4 C6 N3 121.0(5) . . ? C13 N7 C14 122.8(5) . . ? C16 C15 S2 110.2(5) . . ? N5 C10 C11 121.8(6) . . ? N2 C3 C2 123.0(5) . . ? N8 C14 S2 117.1(5) . . ? N8 C14 N7 120.3(5) . . ? N7 C14 S2 122.6(4) . . ? N1 C2 C3 121.4(6) . . ? O1 C5 N3 123.8(6) . . ? O1 C5 C4 120.0(6) . . ? N3 C5 C4 116.1(5) . . ? N5 C9 C12 122.8(6) . . ? C15 C16 N8 117.0(6) . . ? C6 N4 C7 109.9(5) . . ? N7 C13 C12 116.4(5) . . ? O2 C13 C12 120.0(5) . . ? O2 C13 N7 123.6(5) . . ? C7 C8 S1 110.9(5) . . ? N6 C11 C10 122.0(6) . . ? N1 C1 C4 122.6(6) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S2 C15 1.718(7) . ? S2 C14 1.731(6) . ? S1 C6 1.735(5) . ? S1 C8 1.717(6) . ? O1 C5 1.225(7) . ? N3 C6 1.390(8) . ? N3 C5 1.358(8) . ? N6 C12 1.350(8) . ? N6 C11 1.336(8) . ? N2 C4 1.342(7) . ? N2 C3 1.332(8) . ? C4 C5 1.492(9) . ? C4 C1 1.396(8) . ? C12 C9 1.387(8) . ? C12 C13 1.496(9) . ? N8 C14 1.294(7) . ? N8 C16 1.379(8) . ? N1 C2 1.340(7) . ? N1 C1 1.337(8) . ? N5 C10 1.339(8) . ? N5 C9 1.327(8) . ? C7 N4 1.377(9) . ? C7 C8 1.351(9) . ? C6 N4 1.294(8) . ? N7 C14 1.404(8) . ? N7 C13 1.350(7) . ? C15 C16 1.343(9) . ? C10 C11 1.390(8) . ? C3 C2 1.393(8) . ? C13 O2 1.229(8) . ?