#------------------------------------------------------------------------------ #$Date: 2023-12-06 16:50:21 +0100 (Wed, 06 Dec 2023) $ #$Revision: 288091 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022878.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022878 loop_ _publ_author_name 'Poreba, Tomasz' 'Garbarino, Gaston' 'Comboni, Davide' 'Mezouar, Mohamed' _publ_section_title ; Deformation of polyiodides in Cs2I8 crystals at high pressure ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 934 _journal_page_last 939 _journal_paper_doi 10.1107/S2052520621010192 _journal_volume 77 _journal_year 2021 _chemical_formula_moiety 'Cs I4' _chemical_formula_sum 'Cs I4' _chemical_formula_weight 640.51 _chemical_name_common 'Cesium Tetraiodide' _chemical_name_systematic 'dicesium octaiodide' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _audit_creation_date 2021-07-19 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-07-20 deposited with the CCDC. 2021-07-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 115.68(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.842(3) _cell_length_b 8.7061(3) _cell_length_c 10.7364(10) _cell_measurement_pressure 1650000 _cell_measurement_reflns_used 1443 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 21.2060 _cell_measurement_theta_min 2.4310 _cell_volume 829.1(3) _computing_cell_refinement 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _diffrn_ambient_environment Helium _diffrn_ambient_pressure 1650000 _diffrn_ambient_temperature 296(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 13.3333 _diffrn_detector_type 'Eiger 9M CdTe' _diffrn_measured_fraction_theta_full 0.386 _diffrn_measured_fraction_theta_max 0.262 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -32.00 32.00 0.50 0.20 -- 0.00 0.00 0.00 128 ; _diffrn_measurement_device '1-circle goniometer' _diffrn_measurement_device_type 'esperanto-CrysAlisPro-abstract goniometer imported esperanto images' _diffrn_measurement_method 'phi scan' _diffrn_measurement_specimen_support 'diamond anvil cell' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0438648000 _diffrn_orient_matrix_UB_12 -0.0108468000 _diffrn_orient_matrix_UB_13 0.0090056000 _diffrn_orient_matrix_UB_21 -0.0120941000 _diffrn_orient_matrix_UB_22 -0.0081731000 _diffrn_orient_matrix_UB_23 -0.0411635000 _diffrn_orient_matrix_UB_31 0.0084437000 _diffrn_orient_matrix_UB_32 0.0451771000 _diffrn_orient_matrix_UB_33 -0.0052128000 _diffrn_radiation_collimation '0.02 mm double pinhole' _diffrn_radiation_monochromator synchrotron _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.41077 _diffrn_reflns_av_R_equivalents 0.0163 _diffrn_reflns_av_unetI/netI 0.0171 _diffrn_reflns_Laue_measured_fraction_full 0.386 _diffrn_reflns_Laue_measured_fraction_max 0.262 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 1939 _diffrn_reflns_point_group_measured_fraction_full 0.386 _diffrn_reflns_point_group_measured_fraction_max 0.262 _diffrn_reflns_theta_full 14.268 _diffrn_reflns_theta_max 20.000 _diffrn_reflns_theta_min 2.210 _diffrn_source 'undulator, ID15B, ESRF' _exptl_absorpt_coefficient_mu 4.391 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.21886 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark red' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 5.131 _exptl_crystal_description plate _exptl_crystal_F_000 1068 _exptl_crystal_size_max 0.035 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.518 _refine_diff_density_min -1.318 _refine_diff_density_rms 0.315 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.158 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 1051 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.158 _refine_ls_R_factor_all 0.0536 _refine_ls_R_factor_gt 0.0519 _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^)+(0.1260P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1696 _refine_ls_wR_factor_ref 0.1713 _reflns_Friedel_coverage 0.000 _reflns_number_gt 964 _reflns_number_total 1051 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bm5146sup1.cif _cod_data_source_block CsI4_1p65GPa _cod_depositor_comments ; The following automatic conversions were performed: data name '_diffrn_measurement_specimen_suport' was replaced with '_diffrn_measurement_specimen_support' as specified in the replacement file 'data/replacement-values/replacement_tags.lst'. Automatic conversion script Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas ; _cod_database_code 2022878 _cod_database_fobs_code 2022878 _shelx_shelxl_version_number 2017/1 _chemical_oxdiff_formula 'C11 H10 N O' _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 36.53 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 14.88 _olex2_refinement_description ; ; _shelx_res_file ; TITL csi4_0106 in P2(1)/c csi4_0106.res created by SHELXL-2018/3 at 15:25:49 on 19-Jul-2021 REM P2(1)/c (#14 in standard setting) CELL 0.41077 9.84189 8.706115 10.736384 90 115.6771 90 ZERR 4 0.00328 0.000317 0.000972 0 0.0237 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC Cs I DISP Cs -1.803 0.7961 2042.8949 DISP I -2.2298 0.677 1764.6088 UNIT 4 16 L.S. 4 0 0 PLAN 8 CONF list 4 MORE -1 fmap 2 53 acta SHEL 0.6 1000 REM REM REM WGHT 0.126000 FVAR 2.70658 I2 2 0.385121 0.712072 0.394503 11.00000 0.05042 0.03215 = 0.03486 -0.00152 0.02399 0.00284 CS1 1 0.778873 0.877909 0.692761 11.00000 0.04825 0.03971 = 0.03612 0.00298 0.02224 0.00428 I1 2 0.561634 0.907470 0.313661 11.00000 0.04650 0.04320 = 0.03917 0.00274 0.02597 -0.00158 I3 2 0.173792 0.506095 0.452300 11.00000 0.05066 0.03145 = 0.04672 0.00356 0.02779 -0.00020 I4 2 1.051457 0.646471 0.997574 11.00000 0.05083 0.03432 = 0.04212 0.00215 0.02357 0.00569 HKLF 4 REM csi4_0106 in P2(1)/c REM wR2 = 0.1713, GooF = S = 1.158, Restrained GooF = 1.158 for all data REM R1 = 0.0519 for 964 Fo > 4sig(Fo) and 0.0536 for all 1051 data REM 46 parameters refined using 0 restraints END WGHT 0.1260 0.0000 REM Highest difference peak 1.518, deepest hole -1.318, 1-sigma level 0.315 Q1 1 1.0859 0.5566 0.9999 11.00000 0.05 1.52 Q2 1 0.7733 0.9587 0.6993 11.00000 0.05 1.35 Q3 1 0.2654 0.4211 0.4597 11.00000 0.05 1.30 Q4 1 0.5877 0.8683 0.6558 11.00000 0.05 1.21 Q5 1 0.5272 0.7069 0.4597 11.00000 0.05 1.20 Q6 1 0.5865 0.8369 0.3171 11.00000 0.05 1.19 Q7 1 0.0929 0.4208 0.4392 11.00000 0.05 1.16 Q8 1 0.1840 0.7047 0.3579 11.00000 0.05 1.14 ; _shelx_res_checksum 70561 _shelx_hkl_file ; 0 0 2 89932.8 830.206 1 0 0 -2 86103.1 838.840 1 0 0 -3 3.30290 22.6618 1 0 0 -4 45638.5 743.722 1 0 0 -5 26.4445 55.6287 1 0 0 6 167928. 1880.58 1 0 0 -6 158094. 1830.56 1 0 0 7 15.8501 69.3149 1 0 0 8 56913.6 1185.53 1 0 0 -8 53173.2 1102.15 1 0 0 9 67.7511 84.6194 1 0 0 -10 132043. 1998.51 1 0 0 10 121589. 1939.79 1 0 0 11 110.150 105.203 1 0 0 -11 12.3142 110.162 1 0 0 12 833.159 174.466 1 0 0 -12 542.028 164.191 1 0 0 -13 22.0408 110.441 1 0 0 13 211.559 113.046 1 0 1 2 191346. 1472.98 1 0 -1 2 186871. 1409.58 1 0 -1 -2 190025. 1449.74 1 0 1 3 348233. 2534.43 1 0 1 -3 343966. 2448.09 1 0 -1 3 344890. 2454.76 1 0 -1 -3 338378. 2562.58 1 0 1 -4 77389.6 983.475 1 0 -1 4 76997.6 997.703 1 0 1 -5 581977. 4189.94 1 0 1 5 589924. 4346.81 1 0 -1 6 64368.3 1047.65 1 0 1 -6 61328.6 1025.72 1 0 1 6 63422.4 1106.61 1 0 -1 7 6227.55 343.006 1 0 1 -7 6277.60 338.018 1 0 -1 -7 6385.71 358.182 1 0 1 7 6596.74 372.585 1 0 -1 8 9921.15 468.192 1 0 1 -8 9510.44 451.577 1 0 -1 -8 8997.40 440.676 1 0 1 8 10043.4 471.941 1 0 -1 9 11856.2 551.882 1 0 -1 -9 11853.5 546.337 1 0 1 -9 11715.3 533.960 1 0 1 9 11148.1 548.138 1 0 -1 -10 3007.25 303.808 1 0 -1 10 2970.77 299.000 1 0 1 10 3021.38 316.148 1 0 1 -10 3200.99 296.084 1 0 -1 -11 62520.2 1414.57 1 0 1 -11 61354.1 1358.68 1 0 1 -12 5836.83 444.195 1 0 -1 12 6780.23 485.637 1 0 -1 -12 6601.74 489.863 1 0 -1 -13 291.597 154.772 1 0 -1 13 576.167 161.574 1 0 1 -13 517.592 179.049 1 0 -2 -1 41513.8 473.936 1 0 2 1 42423.8 479.453 1 0 2 2 323.592 51.3369 1 0 -2 2 200.288 32.2927 1 0 -2 -2 382.496 52.2234 1 0 -2 -3 11114.6 311.184 1 0 2 3 11666.8 335.414 1 0 -2 3 10770.0 282.953 1 0 -2 4 97551.3 1113.28 1 0 -2 -4 98760.5 1181.16 1 0 2 4 98590.8 1187.41 1 0 2 -4 98038.2 1115.86 1 0 -2 -5 442.682 90.0271 1 0 -2 5 292.698 73.6538 1 0 2 -5 279.829 68.8713 1 0 2 5 489.110 96.8937 1 0 2 -6 13109.6 445.531 1 0 -2 -6 13986.7 487.863 1 0 2 6 13220.2 488.958 1 0 -2 -7 11508.6 482.491 1 0 -2 7 11999.7 468.974 1 0 2 7 11002.8 485.174 1 0 2 -7 11580.5 451.852 1 0 -2 -8 119842. 1742.12 1 0 -2 8 114216. 1668.67 1 0 2 8 113604. 1769.98 1 0 2 -8 119754. 1645.66 1 0 -2 -9 5749.24 380.473 1 0 2 -9 6664.25 388.288 1 0 2 9 6284.81 423.664 1 0 -2 9 6338.45 398.962 1 0 2 10 39829.0 1147.91 1 0 -2 -10 41097.9 1097.18 1 0 2 -11 5638.86 417.270 1 0 -2 11 6237.32 408.480 1 0 2 11 5027.90 430.146 1 0 -2 -11 4700.25 392.974 1 0 2 12 4204.49 407.165 1 0 -2 12 4533.33 392.043 1 0 -2 -12 3399.89 360.063 1 0 2 -12 3898.08 368.679 1 0 -2 13 480.345 140.663 1 0 2 13 453.136 142.991 1 0 3 1 480323. 3048.60 1 0 -3 -1 483811. 3029.35 1 0 3 2 35863.0 548.475 1 0 -3 -2 32895.0 517.447 1 0 3 3 128334. 1364.41 1 0 -3 3 130789. 1184.33 1 0 -3 4 17036.4 402.228 1 0 -3 -4 16755.4 447.821 1 0 3 4 16049.5 469.449 1 0 3 5 472952. 3697.70 1 0 -3 -5 475906. 3704.04 1 0 3 6 31281.2 770.450 1 0 -3 6 30263.5 696.803 1 0 3 -6 28636.9 675.582 1 0 -3 -6 31084.8 721.526 1 0 3 7 33.9250 70.6733 1 0 -3 7 17.2021 56.3572 1 0 -3 8 34782.4 837.386 1 0 3 8 35145.7 943.169 1 0 3 -8 34671.3 850.503 1 0 -3 -8 33373.6 863.865 1 0 3 -9 9624.70 466.607 1 0 -3 9 10238.0 490.006 1 0 -3 -9 10299.0 515.979 1 0 3 9 9529.15 526.684 1 0 -3 -10 3694.93 332.593 1 0 -3 10 4156.49 335.037 1 0 3 10 3575.78 353.363 1 0 -3 -11 948.588 197.237 1 0 -3 11 1039.32 196.833 1 0 3 11 1243.51 214.473 1 0 -3 -12 1589.36 253.918 1 0 3 12 1702.75 281.274 1 0 -3 12 1482.94 222.731 1 0 -3 -13 86.6063 126.689 1 0 -4 -1 133073. 1115.60 1 0 -4 -2 198088. 1648.31 1 0 4 2 198241. 1615.37 1 0 -4 -3 19435.4 457.991 1 0 4 3 20627.0 492.281 1 0 -4 4 100052. 1106.38 1 0 -4 -4 102801. 1242.02 1 0 4 5 23361.1 627.347 1 0 -4 5 23696.6 537.410 1 0 4 6 283953. 2787.23 1 0 -4 -6 288058. 2686.94 1 0 -4 6 291906. 2566.48 1 0 4 7 4924.09 337.612 1 0 -4 7 4846.97 285.297 1 0 -4 -7 4672.68 306.028 1 0 -4 8 8013.92 395.299 1 0 4 8 7672.33 446.531 1 0 -4 -8 7491.75 406.291 1 0 -4 -9 13235.3 582.596 1 0 4 9 13403.7 637.707 1 0 -4 -10 53337.6 1229.76 1 0 4 10 54694.8 1401.57 1 0 -4 -11 3450.08 338.786 1 0 -4 11 4308.52 359.152 1 0 4 11 3873.02 397.582 1 0 -4 12 5171.03 377.239 1 0 4 12 4325.83 445.619 1 0 -4 -12 4607.51 404.500 1 0 -5 -1 514583. 3309.02 1 0 -5 -2 88472.2 979.208 1 0 -5 -3 105663. 1194.42 1 0 -5 -4 19054.0 497.383 1 0 -5 -5 30567.3 673.247 1 0 -5 5 29334.6 599.473 1 0 -5 -6 6552.04 333.466 1 0 -5 -7 35256.6 828.451 1 0 -5 7 37025.8 795.115 1 0 -5 8 1817.88 186.668 1 0 -5 -8 1941.61 215.968 1 0 -5 9 454.783 116.303 1 0 5 9 245.454 132.254 1 0 -5 -9 404.415 126.879 1 0 -5 -10 1335.50 206.198 1 0 5 10 1402.65 238.528 1 0 -5 10 1683.95 215.503 1 0 -5 -11 7723.55 496.166 1 0 5 11 8000.88 551.691 1 0 5 12 3826.64 423.982 1 0 -5 -12 3644.10 353.333 1 0 -6 0 25494.9 411.737 1 0 -6 -1 182.932 42.7157 1 0 -6 -2 270553. 2112.54 1 0 -6 -3 104050. 1207.89 1 0 6 3 105822. 1212.84 1 0 6 4 50375.2 843.589 1 0 -6 -5 1967.28 178.275 1 0 -6 5 1847.92 145.277 1 0 6 5 1926.81 195.712 1 0 -6 6 279.400 78.7842 1 0 6 6 410.198 120.290 1 0 -6 7 27769.4 662.427 1 0 6 7 28029.3 822.348 1 0 -6 8 9204.74 393.020 1 0 6 8 8840.19 487.819 1 0 -6 9 3760.57 274.861 1 0 6 9 3459.33 328.840 1 0 6 10 4342.95 390.146 1 0 6 11 1196.68 235.280 1 0 6 12 59.7644 125.639 1 0 -7 0 10.5713 26.7290 1 0 -7 -1 27884.5 453.005 1 0 -7 -2 1597.31 119.825 1 0 -7 -3 237.242 66.4628 1 0 7 4 1410.11 147.124 1 0 -7 -4 1413.57 142.965 1 0 7 5 39.6145 66.4238 1 0 7 6 2040.42 214.421 1 0 -7 -6 2165.82 200.467 1 0 -7 -7 16529.0 556.126 1 0 7 7 17185.8 651.783 1 0 7 8 415.407 141.186 1 0 -7 -8 310.801 106.149 1 0 7 9 52296.0 1292.90 1 0 -7 -9 46179.4 1054.99 1 0 -7 -10 240.388 105.918 1 0 7 10 306.418 151.396 1 0 7 11 13103.3 709.784 1 0 -7 -11 12316.0 601.798 1 0 -7 -12 87.7375 94.1195 1 0 -8 0 94524.8 876.487 1 0 -8 -1 527.318 67.5987 1 0 -8 -2 5674.33 234.915 1 0 -8 -3 17124.3 430.529 1 0 -8 -4 28598.3 626.448 1 0 -8 -5 105.801 72.7197 1 0 8 5 88.2011 75.0116 1 0 8 6 10306.4 448.535 1 0 -8 -6 10412.1 417.191 1 0 -8 -7 32557.8 795.394 1 0 8 7 32172.1 868.589 1 0 8 8 9643.53 502.167 1 0 -8 -8 10406.2 461.191 1 0 -8 -9 129.421 86.0665 1 0 8 9 113.149 116.532 1 0 -8 -10 94.4362 81.9607 1 0 8 10 95.6097 123.973 1 0 -8 -11 1311.14 204.911 1 0 8 11 1225.78 241.554 1 0 -9 0 19.4029 32.6597 1 0 -9 -1 45547.7 619.100 1 0 -9 -2 25269.0 496.886 1 0 -9 -3 41445.2 711.727 1 0 -9 -4 22830.0 559.964 1 0 -9 -5 26283.1 641.377 1 0 9 6 34.8148 69.2109 1 0 -9 -6 13.5079 58.6162 1 0 9 7 1938.65 217.873 1 0 -9 -7 1807.98 195.820 1 0 9 8 3270.82 299.196 1 0 -9 -9 1020.06 162.658 1 0 -9 -10 2294.67 247.529 1 0 -9 -11 899.495 170.185 1 0 -10 0 28377.2 412.708 1 0 -10 1 23118.3 352.182 1 0 -10 -1 31683.8 475.484 1 0 -10 -2 4138.55 201.297 1 0 -10 -3 1356.47 138.549 1 0 -10 -4 12680.8 421.771 1 0 -10 -5 515.120 104.364 1 0 -10 -6 7822.27 373.378 1 0 -10 -7 1796.82 194.246 1 0 -10 -8 11281.1 490.162 1 0 10 8 10681.5 512.355 1 0 10 9 3136.39 305.347 1 0 -10 -9 3371.75 283.656 1 0 -10 -10 124.309 91.5458 1 0 10 10 97.2359 125.012 1 0 10 11 1538.50 254.756 1 0 -10 -11 1382.67 202.649 1 0 -11 0 8.63923 23.3647 1 0 -11 -1 8888.42 242.545 1 0 -11 -2 3002.50 167.026 1 0 -11 -3 19658.4 493.248 1 0 -11 -4 13251.5 433.279 1 0 -11 -5 5716.61 307.458 1 0 -11 -6 2078.14 203.741 1 0 -11 -7 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211.132 131.545 1 2 2 -10 336.831 124.377 1 2 2 -9 14211.9 568.226 1 -2 -2 9 13688.0 568.159 1 -2 2 9 13808.8 610.250 1 -2 -2 8 581.912 131.741 1 2 2 -8 837.810 150.850 1 2 -2 -8 955.366 165.722 1 -2 2 8 934.210 168.893 1 -2 2 7 302591. 2956.46 1 2 2 -7 298180. 2752.08 1 -2 -2 7 289632. 2749.18 1 2 -2 -7 311941. 2954.79 1 -2 2 6 455.498 112.218 1 2 2 -6 352.959 83.1345 1 2 -2 -6 276.056 86.7988 1 2 -2 -5 461.661 91.1148 1 -2 -2 5 581.833 93.5450 1 2 2 -5 477.562 76.3618 1 2 -2 -4 212291. 1999.46 1 2 2 -4 213661. 1822.28 1 -2 2 4 211702. 1976.93 1 2 2 -3 72454.2 788.465 1 2 2 5 25993.8 686.634 1 2 2 6 8633.60 417.027 1 2 2 7 29242.1 831.475 1 2 2 8 3166.93 292.993 1 -2 -3 14 15589.4 735.958 1 2 3 -14 15885.7 750.299 1 2 3 -13 9166.67 539.435 1 2 -3 -13 8438.54 567.716 1 -2 3 13 7321.25 575.561 1 2 3 -12 17502.5 687.883 1 2 -3 -12 17406.2 770.384 1 -2 3 12 16747.0 815.192 1 2 -3 -11 205.312 118.458 1 -2 -3 11 239.431 117.735 1 -2 3 11 125.408 125.572 1 2 3 -11 247.583 115.769 1 2 3 -10 783.961 156.347 1 -2 -3 10 653.215 151.491 1 2 -3 -10 874.036 172.735 1 -2 3 10 720.185 181.774 1 -2 3 9 51912.9 1225.46 1 -2 -3 9 52164.8 1104.71 1 2 -3 -9 50414.6 1151.34 1 -2 -3 8 586.285 123.382 1 -2 3 8 476.415 132.613 1 2 -3 -8 453.503 128.219 1 2 -3 -7 51130.8 1049.49 1 -2 3 7 53153.7 1125.99 1 2 3 -7 54699.9 960.446 1 -2 -3 7 52698.2 975.628 1 2 3 -6 108266. 1331.43 1 2 -3 -6 111900. 1588.00 1 -2 3 6 109838. 1490.00 1 2 3 -5 15552.8 407.324 1 -2 -3 4 467794. 3251.19 1 2 3 -4 472863. 3215.79 1 2 3 -3 6349.32 191.874 1 2 3 2 43542.3 682.482 1 2 3 3 311143. 2470.82 1 2 3 4 60017.9 962.270 1 2 3 5 31786.0 766.880 1 -2 -3 -5 32352.4 738.312 1 -2 -3 -6 41639.2 897.666 1 2 3 6 38760.2 911.725 1 2 3 7 61536.3 1257.93 1 -2 -3 -7 61757.2 1191.96 1 -2 -3 -8 1658.63 220.016 1 2 3 9 6876.17 472.679 1 -2 -3 -9 8156.48 498.160 1 2 3 10 21836.4 880.673 1 2 4 -14 454.957 153.305 1 -2 -4 14 522.961 162.976 1 -2 4 13 341.937 185.419 1 2 4 -13 201.003 119.524 1 -2 -4 13 249.003 124.320 1 2 -4 -13 270.784 137.521 1 -2 4 12 10537.6 652.111 1 2 -4 -12 9594.84 578.506 1 2 4 -12 10642.2 544.907 1 -2 -4 12 10642.0 553.352 1 2 -4 -11 87.1610 106.363 1 -2 -4 11 87.6637 102.544 1 -2 4 11 49.3150 125.118 1 2 4 -11 32.3386 83.8639 1 -2 -4 10 1030.87 175.371 1 -2 4 10 831.499 193.860 1 2 4 -10 908.947 158.413 1 2 -4 -10 980.174 186.317 1 2 -4 -9 70673.8 1381.60 1 2 4 -9 72923.6 1251.95 1 2 4 -8 93427.1 1329.93 1 -2 4 8 91839.4 1553.68 1 2 4 -7 945.853 126.329 1 -2 4 7 1029.37 167.685 1 2 -4 -7 1071.19 165.067 1 2 -4 -6 50799.1 1013.79 1 -2 4 6 52010.7 1003.28 1 2 4 -5 38731.9 629.375 1 -2 4 5 39516.9 792.586 1 -2 -4 4 408578. 2815.61 1 2 4 -4 409497. 2784.38 1 2 4 -3 34726.1 420.351 1 2 4 1 241137. 1881.68 1 2 4 2 410708. 3019.80 1 2 4 3 12344.0 399.106 1 -2 -4 -4 8222.53 321.218 1 2 4 4 8728.83 355.680 1 2 4 5 35469.3 793.171 1 -2 -4 -5 35109.0 751.192 1 -2 -4 -6 346.935 97.8730 1 2 4 6 384.094 113.152 1 -2 -4 -7 10706.2 478.686 1 2 4 7 11743.0 542.987 1 -2 -4 -8 729.830 157.113 1 2 4 8 725.700 163.801 1 -2 -4 -9 5111.71 390.426 1 2 4 9 5215.74 434.096 1 2 4 10 3281.03 321.744 1 2 4 11 1294.89 233.429 1 -2 -5 14 30.9384 100.467 1 2 5 -13 6010.45 422.409 1 -2 5 13 6265.44 534.551 1 2 -5 -13 5574.04 463.213 1 -2 -5 13 6777.41 455.717 1 -2 5 12 5590.60 481.561 1 2 -5 -12 5684.40 441.353 1 -2 -5 12 7248.75 440.991 1 2 5 -12 6636.80 408.154 1 2 5 -11 11483.9 511.232 1 -2 5 11 11813.1 666.684 1 2 -5 -11 10597.8 563.714 1 -2 5 10 5931.69 436.737 1 -2 -5 10 5597.80 359.073 1 2 -5 -10 5356.31 389.111 1 2 5 -10 5776.14 344.676 1 2 5 -9 7143.45 361.041 1 -2 -5 9 7532.31 394.313 1 -2 5 9 6626.22 427.844 1 2 -5 -9 7405.88 434.421 1 2 5 -8 40199.4 804.789 1 -2 -5 8 47019.0 933.486 1 -2 5 8 42135.3 1036.81 1 2 -5 -8 44362.1 1031.36 1 2 5 -7 127818. 1411.59 1 -2 -5 7 125155. 1531.57 1 -2 5 7 122567. 1762.67 1 2 5 -6 22507.4 490.993 1 2 -5 -6 23276.7 683.041 1 -2 -5 6 22925.0 542.438 1 -2 5 6 23868.7 666.612 1 2 5 -5 36004.4 565.949 1 2 -5 -5 34277.7 791.794 1 -2 -5 5 35903.0 600.742 1 2 5 -4 1861.56 107.460 1 -2 -5 4 1438.25 93.4257 1 2 5 0 15492.7 269.351 1 2 5 1 2278.50 128.024 1 2 5 2 13054.5 358.686 1 -2 -5 -3 30976.0 584.472 1 2 5 3 30758.1 630.533 1 -2 -5 -4 9380.43 344.124 1 2 5 4 10217.2 394.435 1 -2 -5 -5 5139.69 278.837 1 2 5 5 4949.73 301.423 1 -2 -5 -6 5231.80 303.517 1 2 5 6 6220.48 371.625 1 -2 -5 -7 126702. 1703.89 1 2 5 7 105235. 1738.44 1 2 5 8 12710.7 599.227 1 2 5 9 342.042 133.590 1 -2 -5 -9 177.004 117.536 1 2 5 10 3610.76 374.867 1 -2 -5 -10 2847.04 321.934 1 2 5 11 414.144 139.519 1 -2 -6 14 3330.56 318.888 1 2 -6 -13 4228.38 403.395 1 2 -6 -12 7424.05 501.897 1 -2 6 12 7656.55 535.763 1 -2 -6 11 1528.48 202.925 1 2 -6 -11 1464.49 224.816 1 -2 6 11 1502.86 251.664 1 -2 6 10 43.5964 108.104 1 2 -6 -10 21.4709 78.9894 1 -2 -6 10 20.7617 70.9395 1 2 6 -10 19.4888 79.3332 1 -2 -6 9 53211.7 1032.80 1 2 -6 -9 51953.6 1166.49 1 -2 6 9 52642.5 1237.04 1 2 6 -9 53517.2 1004.93 1 -2 6 8 18811.5 686.765 1 -2 -6 8 21210.7 594.316 1 2 6 -8 21613.4 583.877 1 2 -6 -8 19394.4 681.948 1 2 -6 -7 42282.4 966.647 1 -2 -6 7 43197.7 810.700 1 -2 6 7 40410.2 947.256 1 -2 -6 6 128.631 66.2763 1 2 -6 -6 49.8322 74.3011 1 -2 -6 5 33339.6 539.290 1 -2 -6 4 50107.5 586.442 1 2 6 0 14282.0 250.323 1 2 6 1 83188.7 893.492 1 2 6 2 12213.6 351.807 1 -2 -6 -3 70740.9 923.017 1 -2 -6 -4 86724.4 1117.97 1 2 6 4 89732.0 1243.84 1 -2 -6 -5 50770.8 900.502 1 2 6 5 55709.2 1041.17 1 2 6 6 2606.09 243.135 1 -2 -6 -6 2249.15 205.359 1 -2 -6 -7 856.724 142.252 1 2 6 7 941.089 169.376 1 2 6 8 22791.2 832.467 1 -2 -6 -8 23053.1 742.320 1 -2 -6 -9 841.245 175.669 1 2 6 9 1288.41 218.370 1 2 6 10 6586.53 513.035 1 -2 -6 -10 5616.56 429.872 1 2 6 11 4880.12 480.170 1 -2 -7 14 3105.59 291.926 1 -2 -7 13 4834.54 352.109 1 2 -7 -12 5697.36 437.154 1 -2 7 12 6218.96 496.494 1 2 -7 -11 53.5603 98.3366 1 2 -7 -10 473.498 133.646 1 -2 7 10 546.704 166.118 1 -2 -7 10 654.277 128.533 1 -2 7 9 2402.43 271.800 1 -2 -7 9 2502.29 217.323 1 2 -7 -9 1927.39 227.380 1 -2 -7 8 1259.71 147.769 1 -2 7 8 1149.07 191.741 1 2 -7 -8 1015.24 173.888 1 2 -7 -7 5720.19 361.315 1 2 -7 -6 32356.0 844.374 1 -2 -7 5 1225.30 96.1781 1 2 -7 -5 2044.26 201.862 1 2 7 1 106.576 43.4732 1 2 7 2 43622.7 682.024 1 -2 -7 -3 4622.81 216.605 1 2 7 4 8797.83 378.032 1 -2 -7 -4 7972.05 315.145 1 -2 -7 -5 5491.12 280.739 1 2 7 5 6001.69 346.356 1 -2 -7 -6 13466.1 480.742 1 2 7 6 12942.9 536.169 1 -2 -7 -7 9659.96 437.618 1 2 7 7 9334.42 494.835 1 -2 -7 -8 143.463 101.417 1 2 7 8 391.534 116.270 1 -2 -7 -9 3565.86 317.930 1 2 7 9 3498.16 371.118 1 2 7 10 1625.27 293.195 1 -2 -7 -10 1286.82 218.056 1 2 7 11 1885.58 346.209 1 -2 -8 14 2145.65 222.204 1 -2 -8 13 4834.34 337.942 1 2 -8 -12 542.419 151.176 1 -2 8 12 397.896 165.336 1 -2 -8 12 499.070 128.268 1 2 -8 -11 752.932 167.769 1 -2 8 11 737.310 192.093 1 -2 -8 11 794.206 141.969 1 2 -8 -10 5.41212 84.6778 1 -2 -8 10 42.5528 69.2452 1 -2 8 10 73.9708 104.458 1 -2 8 9 4481.94 360.529 1 -2 -8 9 4548.62 284.614 1 2 -8 -9 4403.53 335.130 1 2 -8 -8 25081.8 789.722 1 2 -8 -7 556.046 138.400 1 2 -8 -6 13681.7 552.021 1 -2 -8 6 12302.6 337.334 1 2 -8 -5 43742.3 1040.63 1 -2 -8 5 49189.2 674.605 1 2 8 2 38855.9 622.854 1 2 8 3 7643.12 323.285 1 2 8 4 6679.43 328.471 1 -2 -8 -4 6702.31 290.961 1 -2 -8 -5 2984.30 214.922 1 2 8 5 2576.94 219.686 1 -2 -8 -6 3957.03 264.286 1 2 8 6 3698.33 296.400 1 2 8 7 7872.61 449.609 1 -2 -8 -7 8478.87 415.365 1 -2 -8 -8 11031.4 509.081 1 2 8 8 10802.8 574.185 1 -2 -8 -9 1350.61 202.854 1 2 8 9 1349.39 236.348 1 -2 -8 -10 35.4736 92.5029 1 2 8 10 17.0771 141.091 1 -2 -9 12 117.301 75.6956 1 2 -9 -12 205.046 114.648 1 2 -9 -11 12195.8 615.193 1 -2 9 11 13619.2 679.260 1 -2 -9 11 12470.5 480.529 1 2 -9 -10 497.267 144.602 1 -2 -9 10 819.661 131.723 1 2 -9 -9 152.360 98.0612 1 -2 -9 9 115.268 72.9958 1 2 -9 -8 9006.29 493.722 1 -2 -9 8 8764.84 348.130 1 2 -9 -7 4724.59 326.461 1 -2 -9 7 4889.99 247.969 1 2 -9 -6 2180.26 249.925 1 -2 -9 6 2368.14 176.403 1 2 -9 -5 5338.20 400.818 1 2 9 3 1122.55 132.197 1 2 9 4 1024.15 141.200 1 2 9 5 16149.2 556.404 1 2 9 6 634.857 138.304 1 -2 -9 -6 733.426 124.774 1 2 9 7 4866.53 361.736 1 -2 -9 -7 4856.66 312.145 1 2 9 8 5278.71 413.680 1 2 9 9 6784.75 509.607 1 2 9 10 145.733 160.551 1 -2 -10 10 1081.36 171.095 1 2 -10 -9 2489.83 282.675 1 -2 -10 9 2517.50 242.001 1 -2 -10 8 18476.2 613.376 1 2 -10 -8 15022.3 670.938 1 2 -10 -7 11203.1 587.703 1 2 -10 -6 41309.4 1148.18 1 2 10 4 8799.68 370.629 1 2 10 5 6860.04 345.804 1 2 10 6 4974.94 325.530 1 2 10 7 676.044 155.980 1 2 10 8 257.231 131.986 1 2 10 9 2841.08 349.979 1 2 10 10 388.606 192.566 1 2 -11 -11 469.913 143.120 1 2 -11 -10 9113.29 609.929 1 2 -11 -9 1992.96 300.235 1 2 -11 -8 9123.79 611.272 1 2 -11 -7 14168.6 772.165 1 2 11 5 984.236 154.035 1 2 11 6 203.490 93.6474 1 2 11 7 1619.76 204.758 1 2 11 8 169.268 106.727 1 2 11 9 2450.39 301.399 1 2 11 10 1189.58 261.684 1 -3 0 14 7070.68 560.108 1 3 0 -14 6998.89 525.970 1 3 0 -13 6.83371 101.650 1 -3 0 13 117.702 155.106 1 3 0 -12 49140.2 1266.24 1 -3 0 12 51143.2 1361.36 1 -3 0 11 45.3079 113.222 1 -3 0 10 3238.05 311.206 1 3 0 -10 3300.68 303.357 1 3 0 -9 42.9082 85.3007 1 3 0 -8 514776. 4306.32 1 -3 0 8 503976. 4365.77 1 3 0 -7 104.576 60.6439 1 -3 0 7 107.580 75.4373 1 -3 0 6 342926. 2956.32 1 3 0 -6 339653. 3002.21 1 -3 -1 14 262.318 153.428 1 -3 1 14 205.543 153.237 1 3 1 -14 231.096 134.199 1 3 -1 -14 328.237 157.254 1 -3 1 13 6938.91 523.537 1 3 1 -13 6966.31 490.572 1 3 -1 -13 6571.99 500.897 1 -3 -1 13 6775.87 495.699 1 -3 1 12 11594.2 646.103 1 3 1 -12 12112.9 618.872 1 3 -1 -12 11280.3 612.409 1 -3 -1 12 11862.3 626.196 1 -3 1 11 3018.87 320.991 1 3 1 -11 2867.58 289.770 1 3 -1 -11 2870.63 299.726 1 -3 -1 11 2860.29 307.338 1 -3 1 10 88405.1 1670.75 1 3 1 -10 87972.7 1578.60 1 3 -1 -10 96903.4 1700.02 1 -3 -1 10 97271.8 1711.51 1 -3 -1 9 158297. 2087.98 1 3 1 -9 161737. 2080.63 1 -3 -1 8 10910.6 483.554 1 3 -1 -8 9770.52 472.346 1 3 1 -8 10728.7 463.441 1 3 1 -7 92907.0 1344.75 1 3 -1 -7 95495.0 1451.23 1 3 1 -6 3646.00 233.960 1 -3 -1 6 3158.80 220.777 1 3 1 -5 93266.3 1251.05 1 3 2 -15 6701.50 513.923 1 3 2 -14 2268.05 295.878 1 -3 2 14 2261.86 344.170 1 3 -2 -14 2265.32 315.582 1 -3 2 13 991.740 235.324 1 3 -2 -13 1148.93 232.967 1 -3 -2 13 1076.32 223.123 1 -3 2 12 33016.7 1111.75 1 3 -2 -12 33908.0 1066.08 1 -3 -2 12 36152.8 1099.50 1 -3 2 11 3684.62 358.753 1 3 2 -11 3685.45 326.506 1 3 -2 -11 3954.30 363.955 1 -3 -2 11 3606.45 339.743 1 -3 -2 10 430.711 142.930 1 3 2 -10 463.193 129.383 1 -3 2 10 605.181 160.102 1 -3 -2 9 13734.3 581.684 1 -3 2 9 12986.8 558.997 1 3 2 -9 12055.2 503.631 1 -3 2 8 299.746 113.630 1 -3 -2 8 305.708 101.576 1 3 2 -8 372.603 108.041 1 -3 2 7 75817.2 1282.29 1 -3 -2 7 70413.7 1147.32 1 3 -2 -7 74658.0 1290.34 1 3 2 -7 71433.4 1144.84 1 3 2 -6 1655.67 153.511 1 -3 -2 6 1557.38 153.973 1 -3 2 6 1679.34 175.581 1 3 -2 -6 1653.33 175.092 1 -3 -2 5 234250. 2088.19 1 3 2 -5 237626. 2120.02 1 3 3 -15 458.096 160.482 1 3 3 -14 5968.59 456.008 1 3 -3 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407.558 157.550 1 3 -4 -11 392.189 140.653 1 3 4 -10 91559.2 1496.38 1 3 -4 -10 89377.6 1677.27 1 -3 -4 10 91652.8 1568.55 1 3 -4 -9 13095.9 596.628 1 3 4 -9 13292.6 500.132 1 -3 4 9 12260.3 580.772 1 -3 -4 9 13768.6 539.799 1 -3 -4 8 7316.41 368.990 1 -3 4 8 7012.97 411.924 1 3 -4 -8 7429.78 442.319 1 3 4 -8 7618.90 362.395 1 3 -4 -7 41720.1 989.352 1 -3 4 7 41628.4 940.937 1 3 4 -6 19361.7 483.233 1 3 4 -5 147355. 1410.96 1 3 4 -4 11142.4 282.711 1 3 5 -15 4345.49 378.722 1 -3 -5 15 5141.99 425.977 1 -3 -5 14 139.299 121.273 1 3 5 -14 142.909 114.105 1 3 -5 -13 889.962 209.440 1 -3 5 13 931.109 228.380 1 3 5 -13 974.526 180.556 1 3 5 -12 5767.95 379.732 1 3 -5 -12 4802.37 408.479 1 -3 5 12 5536.80 464.543 1 -3 -5 12 6295.60 423.986 1 3 5 -11 2888.21 266.491 1 3 -5 -11 3169.67 327.395 1 -3 5 11 3407.01 351.042 1 -3 -5 11 3348.12 299.352 1 -3 5 10 9194.57 544.893 1 3 5 -10 9508.78 440.728 1 -3 -5 10 9777.19 468.564 1 3 5 -9 4047.06 274.522 1 -3 5 9 3549.89 319.728 1 3 -5 -9 3515.30 320.860 1 -3 -5 9 4242.64 300.476 1 -3 -5 8 372.183 98.9694 1 3 5 -8 371.848 95.9622 1 -3 5 8 669.130 147.802 1 3 -5 -8 491.555 141.407 1 3 5 -7 355597. 2839.24 1 3 -5 -7 353591. 3484.61 1 3 5 -6 213518. 1891.41 1 -3 -5 6 207864. 1866.63 1 3 5 -5 120059. 1170.01 1 3 5 -4 37762.4 499.459 1 3 5 1 194044. 1874.94 1 3 5 2 9.15709 55.4095 1 3 5 3 62968.3 1076.73 1 3 5 4 68681.9 1212.65 1 3 5 5 20236.0 651.842 1 3 5 6 9510.82 487.875 1 3 5 7 17877.2 711.572 1 3 6 -15 128.902 112.222 1 3 6 -14 1117.97 198.040 1 -3 -6 14 1322.21 217.821 1 -3 -6 13 150.574 109.544 1 3 -6 -13 101.808 125.237 1 -3 -6 12 144.391 107.610 1 3 -6 -12 229.074 134.780 1 3 6 -12 293.413 107.418 1 3 6 -11 35306.9 877.760 1 3 -6 -11 34039.1 1053.46 1 -3 -6 11 36008.9 925.976 1 3 6 -10 46742.3 951.635 1 -3 6 10 45357.9 1190.28 1 3 -6 -10 50269.3 1250.11 1 -3 -6 10 50896.5 1055.78 1 -3 -6 9 5966.14 338.562 1 3 -6 -9 6504.27 433.221 1 3 6 -9 5990.00 310.923 1 -3 6 9 6308.54 421.330 1 3 6 -8 5341.67 271.005 1 -3 -6 8 4997.48 278.108 1 3 -6 -8 5663.00 399.264 1 3 6 -7 2678.41 179.565 1 -3 -6 7 2357.11 173.030 1 3 6 -6 2445.58 150.874 1 -3 -6 6 2623.48 167.729 1 3 6 -5 508.114 65.7141 1 3 6 -4 53644.8 552.399 1 3 6 -1 170980. 1208.42 1 3 6 0 2213.13 122.942 1 3 6 1 19293.8 432.466 1 3 6 2 3771.31 223.779 1 3 6 3 7369.03 350.510 1 3 6 4 15976.6 540.852 1 3 6 5 5913.80 371.920 1 3 6 6 24622.8 821.409 1 3 6 8 2420.57 302.163 1 3 6 9 15572.7 811.927 1 -3 -7 15 6.05346 97.4056 1 -3 -7 14 46.1401 94.4771 1 3 -7 -13 3739.99 380.033 1 -3 -7 13 4822.82 362.965 1 -3 7 12 943.536 215.111 1 3 -7 -12 748.397 185.422 1 -3 7 11 2573.18 313.680 1 3 -7 -11 2621.02 304.929 1 -3 -7 11 2522.98 252.995 1 3 7 -11 2450.45 239.632 1 -3 -7 10 64.8707 72.6518 1 3 7 -10 3.71002 69.2458 1 3 -7 -10 101.359 106.467 1 3 -7 -9 446.227 152.207 1 -3 -7 9 319.470 93.4646 1 3 7 -8 56.4070 62.7837 1 -3 -7 8 78.1041 58.4320 1 3 -7 -8 34.5353 93.4562 1 -3 -7 7 10512.1 347.074 1 3 7 0 1094.09 83.8866 1 3 7 1 133085. 1274.52 1 3 7 2 2391.57 166.886 1 3 7 3 56529.7 893.588 1 3 7 4 3.09642 54.1645 1 3 7 5 112.161 90.1335 1 3 7 6 4171.47 335.187 1 3 7 7 2335.50 274.464 1 3 7 8 991.664 197.835 1 3 7 9 577.387 169.894 1 3 7 10 562.438 191.326 1 -3 -8 15 392.227 122.754 1 -3 -8 14 5.07778 78.6788 1 -3 -8 13 9.68350 77.9081 1 -3 -8 12 11720.2 516.966 1 3 -8 -12 10442.0 615.582 1 -3 8 12 11647.2 658.662 1 -3 -8 11 21868.5 676.977 1 3 -8 -11 22474.5 875.899 1 -3 -8 10 22.1371 67.4526 1 -3 -8 9 5998.09 309.794 1 3 -8 -9 7577.00 500.610 1 3 -8 -8 8059.46 523.698 1 3 8 0 31662.9 452.342 1 3 8 1 15488.3 352.707 1 3 8 2 12852.2 388.643 1 3 8 3 8466.95 352.818 1 3 8 4 3851.28 265.054 1 3 8 5 1714.90 198.758 1 3 8 6 300.363 104.213 1 3 8 7 1347.60 210.516 1 3 8 8 10382.0 646.555 1 3 8 9 3723.48 443.132 1 3 8 10 1172.07 319.024 1 -3 -9 14 14.8111 81.5791 1 -3 -9 13 1016.95 176.843 1 -3 -9 12 1623.25 205.737 1 3 -9 -12 1704.82 279.855 1 3 -9 -11 245.552 128.269 1 -3 -9 11 210.741 101.110 1 -3 -9 10 727.001 134.146 1 3 -9 -10 1020.70 216.160 1 -3 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333.466 1 4 1 -14 2814.56 328.874 1 4 -1 -14 2892.97 346.902 1 -4 1 14 2651.69 340.771 1 -4 -1 13 5951.32 464.989 1 4 1 -13 6330.65 452.722 1 -4 1 13 6074.26 476.428 1 4 -1 -13 6291.21 476.904 1 -4 -1 12 11282.8 609.228 1 4 1 -12 11103.7 574.255 1 -4 1 12 11163.1 612.490 1 4 -1 -12 11054.8 611.020 1 -4 -1 11 4396.07 362.825 1 -4 1 11 4649.69 380.143 1 4 1 -11 4667.55 371.704 1 4 -1 -11 5049.22 385.227 1 -4 -1 10 36964.9 987.860 1 -4 1 10 38157.2 1019.36 1 4 1 -10 36344.3 954.416 1 4 1 -9 553.613 134.294 1 -4 1 9 579.190 145.143 1 4 -1 -9 790.700 151.615 1 -4 -1 9 499.584 134.675 1 -4 -1 8 13237.3 522.285 1 4 1 -8 14284.9 560.643 1 -4 1 8 16270.9 590.114 1 4 -1 -8 16200.7 606.141 1 4 1 -7 206976. 2362.37 1 4 2 -15 8138.30 565.914 1 -4 -2 14 8231.94 580.583 1 4 2 -14 7695.55 517.630 1 4 -2 -14 7691.95 562.275 1 -4 -2 13 1360.12 246.318 1 4 2 -13 1373.20 221.881 1 4 -2 -13 1490.14 252.952 1 -4 -2 12 7950.92 504.063 1 -4 2 12 8111.15 528.339 1 4 -2 -12 8056.17 536.954 1 -4 2 11 76597.2 1562.95 1 4 -2 -11 75215.1 1570.09 1 -4 2 10 58115.8 1298.51 1 4 -2 -10 57023.5 1320.54 1 -4 -2 10 56784.4 1202.81 1 4 2 -10 53537.9 1175.33 1 4 2 -9 44129.6 992.826 1 4 -2 -9 44766.2 1108.98 1 -4 2 9 44989.8 1066.97 1 -4 -2 9 42985.4 974.865 1 -4 -2 8 99790.5 1443.09 1 4 2 -8 94604.1 1462.59 1 4 2 -7 53496.5 1009.77 1 -4 -3 15 2176.80 313.327 1 4 3 -15 2244.31 290.396 1 -4 3 14 17.5875 127.991 1 4 3 -14 90.7161 108.901 1 -4 -3 13 14308.2 712.175 1 4 3 -13 13611.0 625.998 1 4 -3 -13 12489.6 683.908 1 -4 3 13 13450.9 725.883 1 -4 -3 12 2177.59 271.668 1 4 3 -12 2616.62 279.958 1 4 -3 -12 2836.98 332.597 1 -4 3 12 2641.66 319.444 1 -4 3 11 17873.2 755.219 1 4 3 -11 17225.8 656.078 1 4 -3 -11 16911.1 742.293 1 4 -3 -10 99905.0 1784.97 1 4 3 -10 96358.3 1548.74 1 4 -3 -9 36158.3 996.605 1 -4 3 9 39299.1 1018.06 1 -4 -3 9 36733.6 882.175 1 4 3 -9 37701.5 889.765 1 4 3 -8 85366.1 1286.30 1 -4 -3 8 83072.3 1255.34 1 -4 -4 15 281.952 148.808 1 4 4 -15 160.488 124.585 1 -4 -4 14 983.486 212.155 1 4 4 -14 1070.44 202.148 1 4 -4 -14 939.555 227.768 1 -4 4 13 15333.2 789.726 1 -4 -4 13 14673.2 701.960 1 4 4 -13 15425.0 672.552 1 4 -4 -13 14787.1 751.848 1 -4 4 12 2085.86 292.336 1 -4 -4 12 1374.98 219.480 1 4 4 -12 1565.89 211.666 1 4 -4 -12 1695.88 264.285 1 4 -4 -11 6890.65 476.468 1 4 4 -11 6168.18 383.135 1 -4 -4 11 5756.89 374.618 1 4 -4 -10 19097.8 758.600 1 4 4 -10 18935.5 629.478 1 -4 -4 10 16952.3 608.772 1 4 -4 -9 13421.8 599.834 1 4 4 -9 13041.5 491.422 1 -4 -4 9 12346.0 478.301 1 -4 -4 8 39873.9 816.852 1 4 4 -8 45091.6 880.773 1 4 4 -6 15555.8 437.606 1 4 4 -5 42806.0 948.250 1 4 5 -15 2422.54 280.055 1 -4 -5 15 2854.47 334.161 1 4 5 -14 3043.08 306.796 1 -4 -5 14 3211.06 341.312 1 4 5 -13 1250.66 193.543 1 -4 -5 13 1144.17 201.887 1 -4 5 13 1281.45 253.699 1 4 -5 -13 1216.72 237.563 1 -4 5 12 747.226 197.913 1 -4 -5 12 512.843 141.396 1 4 -5 -12 584.854 175.881 1 4 -5 -11 1229.47 223.926 1 4 5 -11 1081.19 173.306 1 -4 5 11 1197.41 220.301 1 -4 -5 11 956.449 162.015 1 4 -5 -10 35152.2 1058.65 1 4 5 -10 37458.3 871.834 1 4 5 -9 52.8969 69.1760 1 -4 -5 9 61.0512 68.2455 1 -4 -5 8 7557.28 340.012 1 4 5 -8 7774.26 333.928 1 4 5 -7 2.51727 50.6498 1 4 5 -6 3022.62 181.196 1 4 5 -5 321699. 2440.97 1 4 6 -15 10290.1 558.032 1 4 6 -14 2334.04 266.286 1 -4 -6 14 2188.49 268.711 1 -4 -6 13 2204.20 259.432 1 4 -6 -13 2741.70 337.511 1 -4 -6 12 1805.99 212.801 1 4 -6 -12 2502.54 326.047 1 4 6 -11 4.01642 65.7923 1 -4 -6 11 12.5924 73.4246 1 4 6 -10 562.969 117.336 1 -4 -6 10 588.264 128.275 1 -4 -6 9 25512.7 648.192 1 4 6 -9 28927.1 687.260 1 4 6 -8 30419.6 670.372 1 -4 -6 8 32262.7 709.512 1 4 6 -7 4905.95 240.855 1 4 6 -6 67142.6 856.309 1 4 6 -5 129643. 1167.49 1 4 6 -4 209.927 40.5737 1 4 7 -15 964.503 182.860 1 -4 -7 15 849.115 178.803 1 4 7 -14 243.790 109.030 1 -4 -7 14 198.228 111.385 1 4 7 -13 4075.94 316.465 1 -4 -7 13 3596.75 303.838 1 4 -7 -13 4066.24 416.705 1 4 7 -12 3465.26 280.667 1 -4 -7 12 3059.87 269.464 1 4 -7 -12 3691.61 400.628 1 4 7 -11 590.061 126.978 1 4 7 -10 5898.56 311.737 1 -4 -7 10 5779.33 327.428 1 4 7 -9 63956.6 1047.65 1 -4 -7 9 70768.7 1128.06 1 4 7 -7 2487.33 165.789 1 4 7 -6 942.409 91.9510 1 4 7 -5 2142.61 109.292 1 4 7 -1 17533.8 412.952 1 4 7 0 56187.3 890.818 1 4 7 1 15989.1 533.407 1 4 7 2 11280.7 510.991 1 4 7 3 38404.6 1057.58 1 4 7 4 8098.13 537.600 1 4 7 5 133995. 2457.03 1 -4 -8 15 740.691 156.819 1 -4 -8 14 3505.02 309.181 1 -4 -8 13 1077.00 176.878 1 -4 -8 12 268.277 111.312 1 4 8 -12 246.568 114.571 1 4 8 -11 7338.17 416.758 1 -4 -8 11 6356.21 372.390 1 4 8 -10 8304.76 422.639 1 -4 -8 10 7587.94 395.863 1 4 8 -9 10428.6 472.323 1 4 8 -8 2271.36 249.158 1 4 8 2 23264.4 619.325 1 4 8 3 95306.3 1503.43 1 4 8 4 306.925 144.879 1 4 8 6 5430.92 492.584 1 4 8 7 606.920 220.955 1 -4 -9 14 3590.92 327.837 1 -4 -9 13 2710.83 288.630 1 -4 -9 12 2618.38 291.339 1 -4 -9 11 2107.20 297.392 1 4 9 0 394.046 59.2565 1 4 9 1 14710.3 378.012 1 4 9 2 3610.81 226.822 1 4 9 3 1075.42 147.885 1 4 9 5 1551.86 222.132 1 4 9 7 631.649 217.471 1 4 10 1 4452.34 206.059 1 4 10 3 2876.61 213.154 1 4 10 4 3833.03 285.508 1 4 10 5 33.4426 104.031 1 4 10 6 55.5462 141.975 1 4 10 7 2159.52 409.738 1 4 11 3 822.608 114.162 1 4 11 4 536.108 113.514 1 4 11 5 23.8908 86.7379 1 4 11 6 74.8553 132.884 1 4 11 7 2513.37 404.634 1 5 0 -15 57.7891 118.816 1 5 0 -14 31105.2 1089.68 1 -5 0 14 32322.1 1139.67 1 -5 0 13 50.4453 127.985 1 5 0 -13 22.0354 94.2828 1 -5 0 12 4463.29 390.847 1 5 0 -12 4206.29 381.753 1 -5 0 11 5.82804 101.160 1 5 0 -10 25407.6 895.200 1 -5 0 10 22438.9 770.892 1 5 1 -15 2386.02 316.888 1 -5 -1 15 2840.73 358.479 1 -5 1 14 27314.2 1058.68 1 5 1 -14 25242.7 954.316 1 5 -1 -14 25713.2 1020.73 1 -5 -1 14 26003.3 992.518 1 -5 -1 13 563.464 175.595 1 5 1 -13 506.689 160.594 1 -5 1 13 482.235 172.229 1 5 -1 -13 389.462 161.710 1 5 -1 -12 28272.3 999.392 1 -5 -1 12 27887.2 945.487 1 -5 1 12 30018.6 1007.17 1 5 1 -11 17570.4 739.463 1 5 -1 -11 16337.3 743.423 1 -5 1 11 18883.6 761.732 1 5 1 -10 316.343 130.154 1 -5 -1 10 133.495 107.281 1 5 1 -9 9126.95 538.444 1 5 2 -15 44.5441 103.141 1 5 2 -14 169.670 121.433 1 5 -2 -14 139.534 133.272 1 -5 2 14 368.741 152.945 1 5 2 -13 23379.9 838.155 1 5 -2 -13 23129.1 862.957 1 -5 -2 13 25881.2 938.856 1 -5 -2 12 5895.18 428.037 1 5 -2 -12 5771.53 460.329 1 5 2 -12 5712.54 422.900 1 -5 -2 11 24317.8 809.085 1 5 -2 -11 24607.4 931.843 1 -5 -2 10 56641.3 1178.22 1 5 2 -9 180346. 2446.83 1 -5 -3 15 757.724 204.810 1 5 3 -15 655.160 175.897 1 5 3 -14 5000.46 413.412 1 -5 3 14 5752.25 502.405 1 -5 -3 14 4438.81 402.138 1 5 3 -13 13402.3 628.959 1 -5 -3 13 12714.1 641.038 1 -5 -3 12 2470.02 278.874 1 -5 3 12 2422.41 309.706 1 5 -3 -12 2110.01 285.714 1 5 3 -12 2181.14 252.841 1 -5 -3 11 19192.3 692.202 1 5 3 -11 22286.4 773.857 1 5 3 -10 6135.05 385.716 1 5 3 -9 17681.7 667.647 1 5 3 -8 398913. 3937.93 1 5 4 -15 1648.11 251.414 1 -5 -4 15 1777.08 273.608 1 5 4 -14 2465.97 277.736 1 5 -4 -14 2535.29 343.114 1 -5 -4 14 2467.76 299.126 1 -5 4 13 8328.05 573.180 1 -5 -4 13 7954.87 492.619 1 5 -4 -13 7106.22 520.266 1 -5 -4 12 246.888 121.162 1 -5 -4 11 6948.63 411.504 1 5 4 -11 7029.99 401.835 1 -5 -4 10 3762.34 284.876 1 5 4 -10 4232.63 306.794 1 5 4 -9 25761.3 719.899 1 5 4 -8 42005.1 959.496 1 5 4 -7 63886.6 1481.95 1 -5 -5 15 4962.67 416.225 1 5 5 -14 2979.76 308.352 1 -5 -5 14 2697.08 305.532 1 5 5 -13 11351.2 545.715 1 -5 -5 13 10819.0 558.262 1 -5 -5 12 4.84221 77.9155 1 5 5 -11 7334.40 395.402 1 -5 -5 11 6933.49 391.827 1 5 5 -10 6190.72 342.660 1 5 5 -9 266.749 94.4016 1 5 5 -8 45211.1 878.750 1 5 5 -7 2269.26 195.860 1 5 6 -16 500.975 153.679 1 -5 -6 15 133.068 113.374 1 5 6 -15 99.9410 106.396 1 5 6 -14 30.4864 86.8062 1 -5 -6 13 26166.1 832.289 1 5 6 -13 26743.5 814.726 1 -5 -6 12 13156.7 556.251 1 5 6 -11 102.871 87.1257 1 -5 -6 11 108.742 84.7239 1 5 6 -10 2054.35 197.270 1 5 6 -9 9177.78 367.570 1 5 6 -8 62.1750 62.3494 1 5 6 -7 43.6896 54.8807 1 5 6 -6 2125.66 157.088 1 5 7 -16 1846.49 238.836 1 -5 -7 16 1841.13 256.280 1 -5 -7 15 300.571 129.152 1 5 7 -15 218.038 114.233 1 5 7 -14 615.321 145.600 1 -5 -7 14 634.851 157.548 1 5 7 -13 467.574 126.268 1 -5 -7 13 387.237 131.506 1 5 7 -12 847.818 148.418 1 -5 -7 12 1039.97 173.194 1 5 7 -11 10060.8 435.195 1 5 7 -10 9403.37 399.318 1 5 7 -9 31592.7 687.153 1 5 7 -6 30548.9 516.082 1 5 7 -5 26299.4 441.240 1 5 8 -16 183.601 96.5768 1 -5 -8 16 185.605 114.695 1 5 8 -15 1161.40 187.542 1 -5 -8 15 964.631 188.293 1 5 8 -14 174.961 106.667 1 -5 -8 14 216.967 120.750 1 5 8 -13 659.002 144.964 1 -5 -8 13 721.616 166.940 1 5 8 -12 11962.8 498.269 1 5 8 -11 14864.9 518.968 1 5 8 -10 76.4308 65.1868 1 5 8 -9 1090.59 128.563 1 5 8 -8 4224.08 228.396 1 5 8 -7 7632.23 286.613 1 5 8 -6 7835.29 229.588 1 5 8 -5 41562.9 474.481 1 -5 -9 14 470.234 206.730 1 5 9 -1 12568.8 286.151 1 5 9 0 12895.3 394.173 1 5 9 2 20957.4 828.747 1 5 9 3 439.436 260.262 1 5 10 0 10539.3 270.830 1 5 10 1 13184.7 399.520 1 5 10 2 2534.34 218.049 1 5 10 3 3557.63 313.403 1 5 10 4 1586.84 292.255 1 5 11 2 2270.65 178.631 1 5 11 3 73.4369 75.1126 1 6 0 -15 28.6959 136.092 1 -6 0 14 16755.1 807.057 1 6 0 -14 14107.6 740.395 1 6 0 -13 17.4754 124.317 1 -6 -1 14 2845.20 342.654 1 6 1 -14 2780.05 374.289 1 6 -1 -14 2980.78 367.307 1 6 1 -13 7907.91 589.127 1 6 1 -12 1225.08 264.366 1 -6 -2 15 1897.20 299.713 1 6 2 -15 1877.27 306.067 1 6 2 -14 33.2573 128.828 1 6 2 -13 10686.6 611.924 1 6 2 -12 25.0430 131.857 1 6 2 -11 12400.5 790.335 1 6 3 -15 1886.02 288.312 1 -6 -3 15 1633.11 270.688 1 6 3 -14 2397.28 313.954 1 -6 -3 14 2613.55 307.957 1 6 3 -12 4808.77 429.918 1 6 3 -11 39827.2 1269.27 1 6 4 -16 10559.9 626.614 1 6 4 -15 361.847 155.353 1 -6 -4 15 301.976 143.758 1 6 4 -14 6420.05 468.831 1 -6 -4 14 5928.05 441.247 1 6 4 -13 14513.9 680.727 1 6 4 -11 553.788 168.371 1 6 4 -10 21753.7 910.161 1 6 5 -16 164.350 89.0677 1 -6 -5 15 3868.00 362.004 1 -6 -5 14 3858.36 343.854 1 6 5 -14 4436.67 379.706 1 6 5 -13 313.658 118.515 1 6 5 -12 14886.4 620.329 1 6 5 -11 110336. 1762.14 1 6 5 -10 2125.09 240.112 1 6 5 -9 10727.8 594.610 1 -6 -6 16 243.890 132.634 1 6 6 -16 144.963 117.641 1 6 6 -15 2281.84 262.001 1 -6 -6 15 1666.12 243.130 1 6 6 -14 6132.05 413.327 1 6 6 -13 98.8100 85.7567 1 6 6 -12 92.3759 84.8320 1 6 6 -10 13657.0 524.622 1 6 6 -9 32735.5 804.999 1 6 7 -16 85.1294 91.6293 1 6 7 -15 89.9952 85.4178 1 6 7 -14 14.6840 83.6217 1 6 7 -13 240.781 98.0848 1 6 7 -12 67.3927 74.9850 1 6 7 -11 3574.82 260.491 1 6 7 -10 1024.07 140.535 1 6 7 -9 1581.73 162.639 1 6 7 -7 28692.7 694.295 1 6 8 -15 276.995 112.060 1 6 8 -14 445.788 115.787 1 6 8 -13 452.918 122.057 1 6 8 -12 2190.14 207.262 1 6 8 -11 504.561 112.731 1 6 8 -10 5312.03 281.615 1 6 8 -9 10140.6 365.243 1 6 8 -8 2702.71 173.793 1 6 8 -7 16042.7 394.959 1 6 8 -6 27352.9 484.754 1 6 9 -12 5523.31 342.183 1 6 9 -11 1989.56 199.230 1 6 9 -10 4961.06 294.932 1 6 9 -9 32285.6 709.123 1 6 9 -8 18846.3 496.557 1 6 9 -7 829.321 97.7470 1 6 9 -6 12664.4 282.194 1 6 10 -2 63.1286 24.5948 1 7 2 -15 13134.7 1046.96 1 7 3 -15 828.228 304.610 1 7 3 -14 26149.4 1361.57 1 7 4 -16 1709.93 325.049 1 7 4 -14 26322.0 1270.86 1 7 4 -13 7600.42 774.289 1 7 5 -16 2238.35 335.544 1 7 5 -15 323.430 166.557 1 7 5 -13 16107.5 895.469 1 7 5 -12 15425.0 975.601 1 7 6 -16 240.609 119.307 1 7 6 -15 654.761 181.246 1 7 6 -14 3336.61 351.868 1 7 6 -13 861.298 193.953 1 7 6 -12 6218.28 480.144 1 7 6 -11 1000.82 242.153 1 7 7 -16 93.5354 88.1769 1 7 7 -15 5198.02 401.602 1 7 7 -14 1831.17 229.506 1 7 7 -13 1654.03 223.051 1 7 7 -12 10965.0 517.223 1 7 7 -11 3281.09 289.802 1 7 7 -10 2423.43 274.102 1 7 8 -15 5840.37 386.301 1 7 8 -14 175.635 78.1748 1 7 8 -13 520.561 118.953 1 7 8 -12 7.80668 73.3442 1 7 8 -11 48.2231 64.2903 1 7 8 -10 6197.73 324.259 1 7 8 -9 1567.46 171.541 1 7 8 -8 52.7574 79.2722 1 7 9 -11 185.507 73.4815 1 7 9 -10 7575.23 319.162 1 7 9 -8 119.152 50.5961 1 7 9 -7 27108.6 496.707 1 0 0 0 0.00 0.00 0 TITL csi4_0106 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.41077 9.841890 8.706115 10.736384 90.0000 115.6771 90.0000 ZERR 4.00 0.003280 0.000317 0.000972 0.0000 0.0237 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O UNIT 44.00 40.00 4.00 4.00 TREF HKLF 4 END ; _shelx_hkl_checksum 62515 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_diffrn_reflns_filtered 40 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 3.547 _oxdiff_exptl_absorpt_empirical_full_min 0.700 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 I2 I 0.3851(2) 0.71207(8) 0.39450(7) 0.0372(9) Uani 1 1 d . . . . . Cs1 Cs 0.7789(2) 0.87791(8) 0.69276(7) 0.0400(9) Uani 1 1 d . . . . . I1 I 0.5616(3) 0.90747(9) 0.31366(8) 0.0403(9) Uani 1 1 d . . . . . I3 I 0.1738(2) 0.50610(9) 0.45230(9) 0.0406(9) Uani 1 1 d . . . . . I4 I 1.0515(2) 0.64647(9) 0.99757(8) 0.0412(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 I2 0.050(3) 0.0322(4) 0.0349(4) -0.00152(19) 0.0240(8) 0.0028(4) Cs1 0.048(3) 0.0397(5) 0.0361(4) 0.0030(2) 0.0222(8) 0.0043(4) I1 0.046(3) 0.0432(5) 0.0392(5) 0.0027(2) 0.0260(9) -0.0016(6) I3 0.051(3) 0.0315(5) 0.0467(5) 0.0036(2) 0.0278(8) -0.0002(5) I4 0.051(3) 0.0343(5) 0.0421(5) 0.0022(2) 0.0236(9) 0.0057(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cs Cs -1.8030 0.7961 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -2.2298 0.6770 '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 Cs1 I2 Cs1 91.05(4) 3_676 . ? I1 I2 Cs1 67.46(5) . 3_676 ? I1 I2 Cs1 61.69(4) . . ? I1 I2 I3 174.44(6) . . ? I3 I2 Cs1 123.81(3) . . ? I3 I2 Cs1 110.33(6) . 3_676 ? I2 Cs1 I2 88.95(4) 3_676 . ? I2 Cs1 Cs1 42.97(3) . 3_676 ? I2 Cs1 Cs1 45.98(3) 3_676 3_676 ? I2 Cs1 I4 63.27(4) 3_676 2_756 ? I2 Cs1 I4 102.89(3) 3_676 4_575 ? I1 Cs1 I2 63.80(4) 4_576 . ? I1 Cs1 I2 68.29(5) 3_676 . ? I1 Cs1 I2 71.76(3) . 3_676 ? I1 Cs1 I2 42.26(4) . . ? I1 Cs1 I2 43.17(3) 3_676 3_676 ? I1 Cs1 I2 116.32(6) 4_576 3_676 ? I1 Cs1 Cs1 41.78(4) . 3_676 ? I1 Cs1 Cs1 89.12(6) 4_576 3_676 ? I1 Cs1 Cs1 40.25(3) 3_676 3_676 ? I1 Cs1 I1 73.15(4) 3_676 4_576 ? I1 Cs1 I1 105.98(6) . 4_576 ? I1 Cs1 I1 82.03(5) . 3_676 ? I1 Cs1 I3 147.64(6) . 2_656 ? I1 Cs1 I3 135.01(5) . 4_676 ? I1 Cs1 I3 74.05(3) . 3_666 ? I1 Cs1 I4 63.80(4) . 2_756 ? I1 Cs1 I4 142.02(3) 3_676 4_575 ? I1 Cs1 I4 68.40(5) . 4_575 ? I1 Cs1 I4 105.53(4) 3_676 2_756 ? I1 Cs1 I4 147.49(4) . . ? I1 Cs1 I4 169.68(4) 4_576 2_756 ? I1 Cs1 I4 136.65(3) 4_576 4_575 ? I3 Cs1 I2 123.62(6) 2_656 . ? I3 Cs1 I2 96.84(4) 4_676 3_676 ? I3 Cs1 I2 80.13(3) 2_656 3_676 ? I3 Cs1 I2 172.10(5) 4_676 . ? I3 Cs1 I2 145.70(3) 3_666 3_676 ? I3 Cs1 I2 67.05(4) 3_666 . ? I3 Cs1 Cs1 106.34(5) 2_656 3_676 ? I3 Cs1 Cs1 142.53(3) 4_676 3_676 ? I3 Cs1 Cs1 106.42(4) 3_666 3_676 ? I3 Cs1 I1 72.32(3) 2_656 4_576 ? I3 Cs1 I1 66.36(4) 2_656 3_676 ? I3 Cs1 I1 75.83(3) 3_666 4_576 ? I3 Cs1 I1 119.59(4) 4_676 3_676 ? I3 Cs1 I1 133.37(6) 3_666 3_676 ? I3 Cs1 I1 117.65(3) 4_676 4_576 ? I3 Cs1 I3 133.28(2) 2_656 3_666 ? I3 Cs1 I3 62.98(5) 2_656 4_676 ? I3 Cs1 I3 105.40(5) 3_666 4_676 ? I3 Cs1 I4 116.90(3) 2_656 2_756 ? I3 Cs1 I4 72.46(5) 4_676 4_575 ? I3 Cs1 I4 72.14(4) 4_676 2_756 ? I3 Cs1 I4 98.94(4) 3_666 2_756 ? I3 Cs1 I4 61.13(3) 3_666 4_575 ? I3 Cs1 I4 135.32(6) 2_656 4_575 ? I4 Cs1 I2 106.04(3) 2_756 . ? I4 Cs1 I2 124.52(4) . . ? I4 Cs1 I2 101.06(4) 4_575 . ? I4 Cs1 I2 140.00(3) . 3_676 ? I4 Cs1 Cs1 158.41(6) . 3_676 ? I4 Cs1 Cs1 83.81(3) 2_756 3_676 ? I4 Cs1 Cs1 106.86(3) 4_575 3_676 ? I4 Cs1 I1 124.35(4) . 3_676 ? I4 Cs1 I1 69.79(5) . 4_576 ? I4 Cs1 I3 52.62(4) . 4_676 ? I4 Cs1 I3 63.70(3) . 2_656 ? I4 Cs1 I3 73.71(3) . 3_666 ? I4 Cs1 I4 92.24(6) . 4_575 ? I4 Cs1 I4 40.28(3) 2_756 4_575 ? I4 Cs1 I4 117.71(5) . 2_756 ? I2 I1 Cs1 102.73(4) . 4_575 ? I2 I1 Cs1 76.05(4) . . ? I2 I1 Cs1 69.37(6) . 3_676 ? Cs1 I1 Cs1 100.69(6) . 4_575 ? Cs1 I1 Cs1 97.97(5) . 3_676 ? Cs1 I1 Cs1 157.27(5) 3_676 4_575 ? I2 I3 Cs1 105.59(4) . 4_475 ? I2 I3 Cs1 125.92(6) . 2_646 ? I2 I3 Cs1 102.79(5) . 3_666 ? Cs1 I3 Cs1 99.73(2) 2_646 3_666 ? Cs1 I3 Cs1 101.59(4) 3_666 4_475 ? Cs1 I3 Cs1 117.02(5) 2_646 4_475 ? Cs1 I4 Cs1 139.72(3) 2_746 4_576 ? Cs1 I4 Cs1 95.43(6) . 4_576 ? Cs1 I4 Cs1 99.73(3) . 2_746 ? I4 I4 Cs1 67.12(6) 3_767 4_576 ? I4 I4 Cs1 112.35(8) 3_767 . ? I4 I4 Cs1 72.59(5) 3_767 2_746 ? 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 I2 Cs1 3.8620(13) 3_676 ? I2 Cs1 4.075(3) . ? I2 I1 2.823(2) . ? I2 I3 3.008(2) . ? Cs1 Cs1 5.665(4) 3_676 ? Cs1 I1 3.811(3) 3_676 ? Cs1 I1 3.6963(16) . ? Cs1 I1 3.852(2) 4_576 ? Cs1 I3 3.809(3) 4_676 ? Cs1 I3 3.8008(10) 2_656 ? Cs1 I3 3.8011(12) 3_666 ? Cs1 I4 4.063(2) 4_575 ? Cs1 I4 3.7893(19) . ? Cs1 I4 3.9228(18) 2_756 ? I4 I4 2.753(2) 3_767 ?