#------------------------------------------------------------------------------ #$Date: 2023-10-10 04:15:23 +0200 (Tue, 10 Oct 2023) $ #$Revision: 286863 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022887.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_2022887 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 116.015(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.2978(12) _cell_length_b 8.4056(2) _cell_length_c 10.0857(4) _cell_measurement_pressure 5910000 _cell_measurement_reflns_used 1294 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 21.0560 _cell_measurement_theta_min 1.9110 _cell_volume 708.37(11) _computing_cell_refinement 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _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)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment Helium _diffrn_ambient_pressure 5910000 _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 0.365 _diffrn_measured_fraction_theta_max 0.218 _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_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0460063000 _diffrn_orient_matrix_UB_12 -0.0126608000 _diffrn_orient_matrix_UB_13 -0.0089323000 _diffrn_orient_matrix_UB_21 0.0139985000 _diffrn_orient_matrix_UB_22 -0.0078895000 _diffrn_orient_matrix_UB_23 0.0441521000 _diffrn_orient_matrix_UB_31 -0.0101537000 _diffrn_orient_matrix_UB_32 0.0465435000 _diffrn_orient_matrix_UB_33 0.0050540000 _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 0.0246 _diffrn_reflns_av_unetI/netI 0.0218 _diffrn_reflns_Laue_measured_fraction_full 0.365 _diffrn_reflns_Laue_measured_fraction_max 0.218 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 1604 _diffrn_reflns_point_group_measured_fraction_full 0.365 _diffrn_reflns_point_group_measured_fraction_max 0.218 _diffrn_reflns_theta_full 14.268 _diffrn_reflns_theta_max 21.321 _diffrn_reflns_theta_min 1.910 _diffrn_source 'undulator, ID15B, ESRF' _exptl_absorpt_coefficient_mu 5.139 _exptl_absorpt_correction_type none _exptl_crystal_colour 'dark red' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 6.006 _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 0.577 _refine_diff_density_min -0.523 _refine_diff_density_rms 0.149 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 899 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.012 _refine_ls_R_factor_all 0.0197 _refine_ls_R_factor_gt 0.0191 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.0485 _reflns_Friedel_coverage 0.000 _reflns_number_gt 860 _reflns_number_total 899 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bm5146sup1.cif _cod_data_source_block CsI4_5p91GPa _cod_database_code 2022887 _shelx_shelxl_version_number 2017/1 _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. ; _diffrn_measurement_specimen_suport 'diamond anvil cell' _reflns_odcompleteness_completeness 21.45 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 21.32 _olex2_refinement_description ; ; _shelx_res_file ; TITL csi4_0017_a.res in P2(1)/c csi4_0017.res created by SHELXL-2018/3 at 17:00:26 on 19-Jul-2021 REM Old TITL csi4_0017_a.res in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.043, Rweak 0.002, Alpha 0.012, Orientation as input REM Formula found by SHELXT: I CELL 0.41077 9.2978 8.4056 10.0857 90 116.015 90 ZERR 4 0.0012 0.0002 0.0004 0 0.009 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 6 CONF list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.031600 FVAR 0.27687 I2 2 0.389724 0.719478 0.398384 11.00000 0.02293 0.02000 = 0.02196 -0.00136 0.00981 0.00121 CS1 1 0.779018 0.881929 0.690097 11.00000 0.02420 0.02259 = 0.02038 0.00115 0.00825 0.00160 I1 2 0.566827 0.917470 0.304412 11.00000 0.02256 0.02693 = 0.02159 0.00070 0.01001 -0.00242 I3 2 0.174195 0.496037 0.450347 11.00000 0.02219 0.01899 = 0.02699 0.00192 0.01113 -0.00044 I4 2 1.052961 0.651979 1.000413 11.00000 0.02225 0.01960 = 0.02585 0.00168 0.00940 0.00303 HKLF 4 REM csi4_0017_a.res in P2(1)/c REM wR2 = 0.0485, GooF = S = 1.012, Restrained GooF = 1.012 for all data REM R1 = 0.0191 for 860 Fo > 4sig(Fo) and 0.0197 for all 899 data REM 46 parameters refined using 0 restraints END WGHT 0.0316 0.0000 REM Highest difference peak 0.577, deepest hole -0.523, 1-sigma level 0.149 Q1 1 0.5588 1.0566 0.3350 11.00000 0.05 0.58 Q2 1 0.4378 1.0008 0.3061 11.00000 0.05 0.57 Q3 1 0.2065 0.3571 0.3362 11.00000 0.05 0.55 Q4 1 0.8359 0.6528 0.9746 11.00000 0.05 0.53 Q5 1 0.0569 0.6388 0.4828 11.00000 0.05 0.53 Q6 1 0.4510 0.5793 0.5187 11.00000 0.05 0.50 ; _shelx_res_checksum 68916 _shelx_hkl_file ; 0 0 2 827.25 8.54 0 0 3 0.12 0.20 0 0 5 -0.02 0.37 0 0 6 1050.92 14.51 0 0 -6 1013.57 14.32 0 0 -7 0.46 0.54 0 0 7 0.07 0.53 0 0 8 999.39 15.97 0 0 -8 972.91 15.80 0 0 -9 1.40 0.83 0 0 9 0.37 0.69 0 0 10 2137.56 28.18 0 0 -10 2166.48 28.32 0 0 -11 -0.36 0.89 0 0 11 -0.12 0.91 0 0 -12 24.08 3.00 0 0 12 23.01 2.95 0 1 -1 5.14 0.39 0 -1 -2 1284.50 11.98 0 1 -2 1322.39 12.37 0 1 3 3976.48 31.70 0 1 -3 3889.04 31.97 0 -1 -3 4039.07 31.77 0 -1 3 3825.27 31.89 0 1 -4 801.15 10.63 0 -1 -4 801.61 10.39 0 1 -5 6414.00 53.51 0 -1 -5 6820.49 53.59 0 -1 -6 545.62 9.78 0 1 6 548.19 9.80 0 1 -6 541.29 9.94 0 1 7 18.53 1.89 0 1 -7 19.09 1.92 0 -1 -7 18.22 1.89 0 -1 8 543.46 11.33 0 1 -8 474.59 10.66 0 -1 -8 497.58 10.71 0 1 8 528.52 11.00 0 -1 9 449.60 10.92 0 1 9 437.16 10.60 0 1 -9 436.85 10.76 0 1 10 35.55 3.16 0 -1 -10 37.68 3.24 0 1 -11 989.49 18.70 0 -1 -11 985.92 18.38 0 1 11 991.04 18.44 0 -1 -12 45.27 3.97 0 1 12 42.81 3.89 0 -1 12 45.90 4.10 0 2 -1 318.83 3.94 0 -2 -2 116.73 2.47 0 2 -2 133.30 2.89 0 -2 -3 160.11 3.52 0 2 -3 159.55 3.78 0 -2 3 166.46 3.86 0 2 -4 1000.90 12.42 0 2 4 978.54 11.82 0 -2 4 968.99 12.29 0 -2 5 70.87 3.14 0 -2 -5 69.73 2.95 0 2 -5 68.21 3.08 0 -2 6 134.01 4.73 0 2 -6 122.07 4.53 0 -2 -6 132.50 4.51 0 2 6 120.08 4.30 0 -2 7 3.59 0.97 0 2 7 2.13 0.79 0 -2 -7 3.55 0.90 0 2 -7 3.27 0.93 0 2 8 1724.63 22.26 0 2 -8 1760.00 23.04 0 2 -9 47.57 3.53 0 -2 -9 47.08 3.36 0 -2 9 48.81 3.55 0 2 9 47.34 3.39 0 -2 -10 573.00 12.78 0 -2 10 561.14 13.08 0 2 -10 534.28 12.80 0 2 10 511.52 12.13 0 -2 11 6.90 1.71 0 -2 -11 5.35 1.44 0 2 11 5.46 1.49 0 2 -11 5.01 1.49 0 -2 12 251.15 9.56 0 -2 -12 254.66 9.27 0 2 -12 227.98 9.12 0 3 -3 1901.88 18.13 0 -3 -3 1874.39 17.14 0 -3 3 1888.15 18.09 0 -3 -4 527.87 7.81 0 -3 4 523.06 8.38 0 -3 5 4044.96 36.13 0 3 -5 4010.29 36.07 0 -3 6 383.00 8.22 0 3 -6 350.04 7.88 0 -3 7 28.03 2.38 0 3 -7 26.77 2.32 0 -3 -7 29.62 2.31 0 3 7 22.23 2.03 0 3 -8 97.27 4.72 0 -3 8 96.29 4.69 0 -3 -8 88.92 4.26 0 3 8 81.62 4.10 0 -3 9 105.83 5.26 0 -3 -9 102.55 4.88 0 3 -9 103.19 5.20 0 -3 -10 6.97 1.48 0 3 -10 6.44 1.51 0 -3 10 6.99 1.61 0 -3 11 6.60 1.68 0 3 -11 4.38 1.42 0 -3 -11 5.16 1.37 0 3 -12 56.58 4.58 0 -3 12 66.80 4.95 0 -3 -12 65.75 4.66 0 -4 1 1546.41 13.48 0 4 -2 2313.59 19.75 0 -4 2 2194.92 19.54 0 -4 3 184.86 4.28 0 -4 -4 1545.24 15.71 0 -4 4 1486.64 16.65 0 -4 -5 1.29 0.51 0 4 -5 2.18 0.71 0 -4 6 3807.64 35.84 0 -4 -6 3721.01 34.19 0 4 -6 3724.77 35.65 0 4 -7 4.16 1.04 0 -4 7 6.80 1.25 0 -4 -7 4.69 0.99 0 4 -8 28.52 2.61 0 -4 8 32.67 2.78 0 4 -9 242.68 8.04 0 -4 9 260.30 8.32 0 -4 10 901.73 17.20 0 4 -10 922.85 17.39 0 -4 11 133.41 6.65 0 4 -11 126.03 6.44 0 -4 -11 132.28 6.15 0 -4 12 54.59 4.57 0 -5 1 4481.19 34.07 0 -5 2 1328.82 13.29 0 5 -3 1322.03 14.34 0 -5 3 1326.54 14.35 0 5 -4 531.57 8.71 0 5 -5 366.92 7.68 0 -5 5 373.79 7.74 0 -5 6 65.84 3.42 0 -5 -6 77.89 3.30 0 -5 -7 1286.99 16.85 0 -5 7 1317.19 18.35 0 -5 -8 179.94 5.93 0 -5 8 180.26 6.51 0 -5 -9 27.75 2.50 0 -5 9 30.42 2.86 0 -5 10 18.99 2.49 0 -5 11 102.97 5.86 0 -6 1 160.23 3.19 0 -6 2 4633.01 36.67 0 6 -3 976.10 11.71 0 -6 3 932.59 11.53 0 -6 4 979.00 12.68 0 6 -4 943.25 12.51 0 6 -5 10.78 1.34 0 -6 5 12.52 1.42 0 6 -6 24.15 2.10 0 -6 6 27.86 2.25 0 -6 7 1188.09 17.24 0 6 -7 1132.23 16.91 0 6 -8 239.46 7.56 0 -6 8 249.85 7.71 0 6 -9 58.30 3.94 0 -6 9 61.18 4.04 0 -6 10 358.39 10.45 0 6 -10 344.93 10.24 0 6 -11 3.11 1.21 0 -6 11 3.11 1.23 0 -7 1 264.21 4.36 0 -7 2 0.12 0.29 0 -7 4 288.02 6.27 0 7 -4 287.75 6.27 0 -7 5 70.63 3.29 0 7 -5 68.88 3.25 0 7 -6 28.86 2.30 0 -7 6 31.95 2.42 0 7 -7 503.22 10.64 0 -7 7 575.64 11.29 0 -7 8 3.55 1.09 0 7 -8 3.20 1.06 0 -7 9 831.30 15.53 0 7 -9 768.45 15.01 0 7 -10 28.55 2.95 0 -7 10 26.59 2.88 0 -7 11 413.92 11.84 0 7 -11 426.04 12.00 0 -8 0 1281.37 11.71 0 -8 1 31.84 1.44 0 -8 2 196.60 4.20 0 -8 3 650.14 9.24 0 -8 4 68.02 2.96 0 -8 5 4.32 0.91 0 8 -6 22.78 2.05 0 -8 6 23.29 2.07 0 -8 7 238.19 7.05 0 8 -7 222.46 6.83 0 -8 8 145.88 5.84 0 8 -8 148.36 5.89 0 -8 9 2.45 1.00 0 8 -9 3.43 1.15 0 -8 10 7.67 1.67 0 8 -10 6.31 1.56 0 -8 11 0.67 0.85 0 8 -11 1.04 0.91 0 -9 0 0.06 0.20 0 -9 1 1368.10 13.11 0 -9 2 341.25 5.75 0 -9 3 780.99 10.36 0 -9 4 191.13 5.04 0 -9 5 261.18 6.44 0 -9 6 213.76 6.22 0 9 -7 15.44 1.84 0 -9 7 16.91 1.91 0 9 -8 19.40 2.18 0 -9 8 21.22 2.26 0 -9 9 53.23 3.73 0 9 -9 52.76 3.71 0 -9 10 25.73 2.76 0 9 -10 25.65 2.80 0 -10 0 255.12 3.80 0 -10 2 90.90 2.77 0 -10 4 100.22 3.57 0 -10 5 81.61 3.50 0 -10 6 148.06 5.09 0 -10 7 5.64 1.18 0 -10 8 431.16 10.11 0 -10 9 278.69 8.48 0 10 -9 284.10 8.56 0 -10 10 21.10 2.50 0 10 -10 22.80 2.61 0 -11 0 -0.02 0.17 0 -11 1 55.22 1.81 0 -11 -1 54.30 1.22 0 -11 2 46.12 1.91 0 -11 3 345.20 6.22 0 -11 4 231.70 5.46 0 -11 5 93.12 3.68 0 -11 6 204.19 5.93 0 -11 7 12.96 1.63 0 -11 8 3.42 1.00 0 -11 9 78.63 4.38 0 -11 10 20.73 2.44 0 -12 6 14.73 1.58 0 -12 7 46.32 2.93 0 -12 8 5.57 1.20 0 -12 9 1.79 0.83 -1 0 13 0.07 0.88 1 0 -12 1.00 1.02 -1 0 12 3.14 1.24 1 0 -11 0.11 0.72 -1 0 11 -0.62 0.87 -1 0 10 117.29 5.59 1 0 -10 99.74 5.16 -1 0 9 -0.22 0.73 1 0 -9 -0.09 0.61 -1 0 8 560.81 11.14 1 0 -8 521.24 10.78 -1 0 7 -0.03 0.50 1 0 -7 0.33 0.50 1 0 -6 53.05 2.80 -1 0 6 55.06 2.85 -1 0 5 0.72 0.38 1 0 -4 1635.27 16.63 -1 0 4 1696.26 16.80 -1 0 3 0.12 0.17 -1 0 2 23.32 1.03 1 0 3 0.16 0.25 -1 0 -3 0.41 0.25 1 0 5 -0.14 0.44 1 0 6 2695.59 28.16 1 0 7 0.19 0.68 -1 0 -8 290.71 8.33 1 0 8 238.28 7.60 1 0 9 0.05 0.70 -1 0 -9 0.15 0.59 -1 0 -10 444.02 11.74 -1 0 -11 0.13 0.79 1 0 11 0.06 0.77 -1 -1 13 33.40 3.68 1 -1 -13 33.43 3.56 -1 1 13 31.92 3.50 1 -1 -12 52.75 4.21 -1 -1 12 62.94 4.67 -1 1 12 55.26 4.30 -1 -1 11 25.84 2.86 1 -1 -11 24.85 2.74 -1 1 11 28.96 2.97 1 -1 -10 11.31 1.82 -1 -1 10 12.49 1.94 -1 1 10 11.50 1.84 -1 -1 9 1045.04 16.87 -1 1 9 1008.72 16.28 1 -1 -9 997.18 16.20 -1 1 8 3038.09 31.50 -1 -1 8 2976.82 31.80 1 1 -8 2938.69 31.68 1 -1 -8 2961.70 31.27 -1 -1 7 1477.99 18.63 1 1 -7 1269.99 17.63 1 -1 -7 1341.09 17.60 -1 1 7 1515.38 18.39 -1 -1 6 611.66 10.41 -1 1 6 623.95 10.19 1 1 -6 615.33 10.43 -1 1 5 804.50 10.85 1 -1 -5 807.05 10.87 -1 1 4 82.93 2.73 1 -1 -4 83.11 2.73 1 1 -4 76.83 2.78 1 -1 -3 6321.84 47.32 1 1 -3 6253.27 48.01 -1 1 3 6381.37 47.36 1 1 -2 0.66 0.20 1 -1 -2 0.43 0.15 -1 1 2 0.44 0.15 -1 1 -3 62.53 2.44 1 -1 3 57.13 2.34 -1 1 -4 318.70 6.51 -1 -1 -5 1707.70 18.99 -1 1 -5 1629.58 18.85 -1 -1 -6 403.24 8.65 -1 1 -6 391.25 8.63 -1 -1 -7 564.62 11.16 1 1 7 497.19 10.55 -1 1 -8 117.32 5.29 -1 -1 -8 125.75 5.41 -1 -1 -9 28.01 2.74 -1 1 -9 27.85 2.77 -1 1 -10 1.83 0.99 -1 -1 -10 0.39 0.64 1 -1 10 0.40 0.73 -1 1 -11 122.43 6.45 1 -1 11 111.48 6.15 1 -1 12 292.88 10.59 1 -2 -13 440.33 12.66 1 2 -12 102.44 5.97 -1 2 12 97.12 5.59 1 -2 -12 101.78 5.71 -1 2 11 514.20 12.42 -1 -2 11 539.22 13.24 1 -2 -11 519.56 12.47 1 2 -11 536.32 13.20 -1 -2 10 43.78 3.49 -1 2 10 42.84 3.31 1 2 -10 38.50 3.34 1 -2 -10 40.62 3.21 1 2 -9 406.10 10.21 1 -2 -9 410.80 9.82 -1 2 9 420.94 9.93 1 2 -8 573.91 11.55 -1 2 8 588.44 11.15 -1 -2 8 567.39 11.50 -1 -2 7 2.40 0.86 -1 2 7 2.16 0.74 1 2 -7 1.91 0.74 1 -2 -7 1.92 0.71 1 -2 -6 4817.94 41.49 -1 -2 6 4848.52 42.66 1 -2 -5 491.78 7.94 -1 -2 5 461.00 8.30 1 2 -5 466.85 8.34 -1 2 5 503.09 8.02 1 -2 -4 3374.02 27.73 -1 2 4 3319.21 27.66 1 2 -3 9999.00 73.62 1 -2 1 302.77 4.18 1 -2 2 425.34 6.12 1 -2 3 1092.15 12.52 -1 2 -3 1072.67 12.44 1 -2 4 68.56 2.92 -1 2 -4 63.59 2.81 -1 2 -5 813.29 12.32 1 -2 5 872.57 12.66 1 -2 6 7.44 1.26 -1 2 -6 5.11 1.06 1 -2 7 2330.09 26.64 -1 2 -7 2221.11 26.23 1 -2 8 514.66 11.44 -1 2 -8 484.24 11.14 -1 2 -9 80.50 4.70 1 -2 9 75.97 4.54 -1 2 -10 32.90 3.25 1 -2 10 36.45 3.40 -1 2 -11 31.06 3.32 1 -2 11 26.15 3.10 -1 3 13 80.15 5.27 -1 -3 12 5.28 1.64 1 3 -12 5.61 1.64 -1 3 12 4.98 1.48 -1 -3 11 160.87 7.14 1 3 -11 165.14 7.23 1 -3 -11 153.47 6.54 -1 3 10 275.12 8.32 1 -3 -10 286.66 8.49 -1 -3 10 280.13 8.94 1 3 -10 272.23 8.83 1 -3 -9 310.91 8.32 -1 -3 9 327.57 9.13 1 -3 -8 376.28 8.63 1 3 -8 362.77 9.13 -1 -3 8 387.21 9.40 -1 3 7 790.71 12.22 1 3 -7 774.95 13.03 1 -3 -6 1920.35 20.34 -1 -3 6 1898.03 21.58 -1 -3 5 4.97 0.89 1 3 -5 5.84 0.94 1 -3 -4 3856.30 31.40 -1 3 4 3937.02 31.50 -1 -3 3 877.72 10.74 1 3 -3 851.92 10.63 1 -3 1 9622.09 65.53 -1 3 -1 8672.79 65.21 -1 3 -2 1112.27 11.73 1 -3 2 1156.15 11.86 1 -3 3 1341.19 14.34 -1 3 -3 1249.04 14.03 -1 3 -4 950.29 12.54 1 -3 5 1313.00 16.31 -1 3 -5 1182.56 15.71 1 -3 6 901.38 13.84 -1 3 -6 804.77 13.22 -1 3 -7 1845.26 23.29 1 -3 7 1949.37 23.74 1 -3 8 624.64 12.82 -1 3 -9 77.20 4.62 1 -3 9 87.17 4.92 1 -3 10 622.34 14.31 -1 3 -10 660.79 14.70 -1 3 -11 73.50 5.07 1 -3 11 65.50 4.81 1 -4 -13 1.37 1.02 1 -4 -12 18.93 2.43 -1 4 12 12.32 2.07 1 4 -12 16.53 2.53 -1 -4 12 17.65 2.57 -1 -4 11 260.14 9.12 1 4 -11 234.07 8.67 1 -4 -11 251.01 8.24 1 -4 -10 928.12 15.81 -1 -4 10 933.09 17.16 -1 4 9 421.81 9.68 -1 -4 9 446.27 10.86 1 4 -9 436.53 10.75 -1 4 8 960.32 14.58 -1 -4 8 1009.66 16.18 1 4 -8 1003.74 16.15 -1 -4 7 3.67 0.95 1 4 -7 3.89 1.02 -1 4 6 44.93 2.41 1 4 -6 47.80 2.84 1 -4 -6 44.87 2.39 -1 -4 6 44.22 2.72 1 4 -5 788.63 11.73 1 -4 -5 814.22 10.49 -1 -4 4 3719.38 32.20 1 -4 -4 4053.78 30.25 -1 -4 3 12.98 1.11 1 -4 -3 13.00 0.82 1 -4 1 1709.47 14.11 -1 4 -1 1496.43 13.75 -1 4 -2 137.61 3.29 1 -4 2 132.11 3.23 1 -4 3 30.29 1.76 -1 4 -4 2878.99 27.19 -1 4 -5 1249.75 16.24 1 -4 5 1326.21 16.59 1 -4 6 113.19 4.57 -1 4 -6 101.39 4.33 -1 4 -7 0.28 0.58 1 -4 7 0.12 0.55 1 -4 8 537.65 11.83 -1 4 -8 532.68 11.78 -1 4 -9 220.20 7.82 1 -4 9 221.17 7.84 -1 4 -10 75.73 4.84 1 -4 10 79.30 5.00 1 -4 11 51.94 4.27 -1 4 -11 53.92 4.32 1 -5 -13 9.67 1.86 -1 -5 12 60.13 4.66 1 -5 -12 60.22 4.16 1 5 -12 60.84 4.67 1 -5 -11 319.61 9.20 1 5 -11 305.28 10.00 1 -5 -10 38.98 3.02 -1 -5 10 42.14 3.53 1 5 -10 38.71 3.36 1 -5 -9 73.55 3.85 1 5 -9 72.11 4.29 -1 -5 9 73.93 4.35 1 5 -8 4.74 1.18 1 -5 -8 5.67 1.09 -1 -5 8 5.46 1.26 1 -5 -7 77.49 3.39 -1 -5 7 76.08 3.88 -1 -5 6 57.89 3.15 -1 -5 5 301.58 6.82 -1 -5 4 286.98 6.12 1 -5 -3 8.46 0.64 -1 -5 3 8.45 0.94 -1 5 -1 576.49 6.64 -1 5 -2 15.62 1.11 1 -5 3 3024.66 26.87 -1 5 -3 3009.22 26.84 -1 5 -4 310.73 6.59 -1 5 -5 198.00 5.68 1 -5 5 231.63 6.10 -1 5 -6 16.29 1.78 1 -5 6 17.25 1.84 1 -5 7 309.23 8.29 -1 5 -7 323.97 8.46 1 -5 8 243.43 7.78 -1 5 -8 247.37 7.83 1 -5 9 449.03 11.41 -1 5 -9 494.58 11.93 -1 5 -10 21.16 2.61 1 -5 10 17.37 2.45 1 -5 11 50.82 4.22 -1 5 -11 58.32 4.53 1 -6 -12 22.42 2.54 1 6 -11 46.75 3.89 1 -6 -11 43.12 3.28 1 -6 -10 318.33 8.49 1 6 -10 306.14 9.51 1 -6 -9 521.17 10.40 1 6 -9 468.70 11.33 1 -6 -8 166.35 5.30 1 6 -8 142.25 5.74 1 -6 -7 429.71 8.16 1 6 -7 406.07 9.32 1 6 -6 40.98 2.69 1 6 -5 920.34 13.14 -1 -6 5 931.56 13.20 1 -6 -5 951.89 11.13 -1 -6 4 41.40 2.29 1 -6 -4 39.85 1.64 1 -6 -3 12.59 0.74 -1 -6 3 11.72 1.12 1 -6 0 4544.91 32.92 1 -6 1 416.97 5.45 1 -6 2 696.88 8.69 1 -6 3 1321.40 14.35 -1 6 -3 1192.09 13.89 1 -6 4 1120.58 13.95 -1 6 -4 1035.73 13.57 1 -6 5 846.88 12.70 -1 6 -5 841.08 12.68 -1 6 -6 1221.47 16.96 1 -6 6 1237.27 17.04 1 -6 7 2.40 0.94 -1 6 -7 1.20 0.76 1 -6 8 44.64 3.31 -1 6 -8 43.12 3.26 1 -6 9 40.09 3.37 -1 6 -9 30.62 2.95 1 -6 10 195.74 7.80 -1 6 -10 220.83 8.25 -1 6 -11 6.32 1.64 1 -6 11 7.73 1.83 -1 -7 11 0.42 0.76 1 7 -11 0.42 0.84 1 -7 -10 103.33 4.64 1 7 -10 92.49 5.17 -1 -7 10 95.02 5.25 1 -7 -9 606.96 11.13 1 7 -9 585.94 12.76 -1 -7 9 609.75 13.00 1 -7 -8 349.02 7.67 1 7 -8 339.93 9.00 -1 -7 8 352.44 9.15 1 -7 -7 513.73 8.81 -1 -7 7 510.37 10.53 1 7 -6 497.59 9.80 -1 -7 5 4850.12 43.48 1 -7 -5 5172.09 40.07 -1 -7 4 18.56 1.57 1 -7 -4 21.65 1.16 -1 -7 3 192.45 4.67 1 -7 -3 186.31 2.85 1 -7 0 487.50 5.01 1 -7 1 528.71 6.41 1 -7 2 850.97 9.96 -1 7 -3 50.64 2.32 1 -7 3 46.61 2.23 -1 7 -4 309.97 6.64 1 -7 4 338.30 6.90 1 -7 5 537.69 9.74 -1 7 -5 535.68 9.73 1 -7 6 137.19 5.05 -1 7 -6 132.83 4.98 1 -7 7 3.35 1.02 -1 7 -7 3.07 1.00 1 -7 8 34.94 2.93 -1 7 -8 33.24 2.88 1 -7 9 74.94 4.53 -1 7 -9 84.01 4.78 -1 7 -10 139.83 6.53 1 -7 10 117.16 6.01 1 -7 11 261.64 9.46 1 8 -11 69.21 4.75 -1 -8 11 78.77 5.00 -1 -8 10 71.90 4.56 1 8 -10 69.93 4.50 1 -8 -9 7.95 1.25 -1 -8 9 6.80 1.45 1 8 -9 7.14 1.52 -1 -8 8 197.27 6.75 1 -8 -8 187.80 5.37 1 8 -8 197.34 6.77 -1 -8 7 176.52 6.02 -1 -8 6 426.49 9.02 1 -8 -5 24.23 1.38 -1 -8 5 24.16 1.95 1 -8 -4 186.27 3.36 -1 -8 4 199.97 5.21 -1 -8 3 778.31 10.56 1 -8 0 630.80 6.02 1 -8 1 360.70 5.03 1 -8 2 768.67 9.31 1 -8 3 147.99 4.01 1 -8 4 9.56 1.18 -1 8 -4 9.42 1.16 -1 8 -5 22.51 1.91 1 -8 5 21.11 1.86 -1 8 -6 894.86 13.99 1 -8 6 914.56 14.11 -1 8 -7 464.38 10.21 1 -8 7 453.45 10.10 -1 8 -8 24.53 2.46 1 -8 8 22.31 2.36 1 -8 9 98.44 5.15 -1 8 -9 96.96 5.12 1 -8 10 3.38 1.22 -1 8 -10 5.98 1.52 1 9 -11 2.83 1.20 -1 -9 11 2.29 1.10 -1 -9 10 2.60 1.06 -1 -9 9 146.15 6.12 1 -9 -9 141.08 4.80 1 -9 -8 0.54 0.47 -1 -9 8 0.09 0.63 1 -9 -7 299.32 6.12 -1 -9 7 304.43 7.97 -1 -9 6 129.29 4.80 -1 -9 5 1.73 0.66 1 -9 -5 1.80 0.43 -1 -9 4 35.29 2.17 1 -9 -4 34.37 1.24 -1 -9 3 28.43 1.79 1 -9 2 51.85 2.04 1 -9 3 2259.62 21.48 1 -9 4 229.53 5.57 1 -9 5 908.28 13.17 -1 9 -5 930.90 13.31 1 -9 6 7.44 1.24 -1 9 -6 6.81 1.20 1 -9 7 2.01 0.83 -1 9 -7 0.81 0.68 -1 9 -8 69.40 4.05 1 -9 8 71.65 4.11 -1 9 -9 16.51 2.17 -1 9 -10 9.21 1.77 -1 -10 10 138.24 6.19 -1 -10 9 121.69 5.53 -1 -10 8 134.62 5.50 1 -10 -7 0.52 0.41 -1 -10 7 1.00 0.67 1 -10 -5 0.96 0.31 -1 -10 5 0.20 0.49 -1 -10 4 327.06 6.76 1 -10 -4 298.65 3.46 -1 -10 3 333.84 6.43 1 -10 2 33.02 1.58 1 -10 3 12.00 1.13 1 -10 4 0.23 0.44 1 -10 5 1.68 0.66 1 -10 6 0.30 0.55 -1 10 -6 0.49 0.57 1 -10 7 9.19 1.46 -1 10 -7 10.37 1.52 1 -10 8 40.16 3.05 -1 10 -8 43.45 3.17 1 -10 9 3.16 1.26 -1 10 -9 2.78 1.17 1 -10 10 116.33 5.80 -1 10 -10 139.83 6.32 -1 -11 10 2.37 0.97 -1 -11 9 18.30 2.18 -1 -11 8 73.14 4.00 -1 -11 7 310.49 7.91 -1 -11 6 28.33 2.21 -1 -11 5 11.72 1.37 -1 -11 4 165.47 4.68 1 -11 4 1.36 0.52 1 -11 5 106.69 3.95 1 -11 6 106.45 4.25 1 -11 7 93.81 4.27 -1 11 -8 12.31 1.73 1 -11 8 11.51 1.68 1 -11 9 12.59 1.87 -1 11 -9 14.69 1.97 1 -11 10 3.64 1.18 -2 0 13 -0.13 0.83 2 0 -13 -0.07 0.80 -2 0 12 270.13 9.35 2 0 -12 274.50 9.43 -2 0 11 0.05 0.81 2 0 -11 -0.05 0.61 -2 0 10 1082.27 17.80 2 0 -10 1034.27 17.47 -2 0 9 -0.67 0.61 2 0 -9 -0.13 0.55 2 0 -8 213.11 6.51 -2 0 8 227.36 6.72 2 0 -7 -0.34 0.54 -2 0 7 0.25 0.52 -2 0 6 3722.09 34.06 2 0 -6 3808.03 34.23 2 0 -5 -0.15 0.26 -2 0 5 0.22 0.27 -2 -1 13 9.17 2.00 2 -1 -13 7.94 1.82 2 1 -13 7.94 1.90 -2 1 13 10.22 2.07 -2 -1 12 231.17 8.74 -2 1 12 237.15 8.65 2 1 -12 221.63 8.58 2 -1 -12 228.46 8.48 -2 1 11 492.45 11.96 -2 -1 11 471.30 12.00 2 1 -11 464.71 11.92 2 -1 -11 464.36 11.64 -2 1 10 225.84 7.51 2 -1 -10 205.58 7.16 -2 -1 10 212.23 7.48 2 -1 -9 872.23 14.79 -2 1 9 896.67 14.96 -2 -1 9 891.94 15.30 2 -1 -8 84.15 3.99 -2 1 8 82.73 3.94 -2 -1 8 82.23 4.07 -2 -1 7 26.79 2.17 2 -1 -7 27.79 2.14 -2 1 7 28.30 2.16 2 1 -7 26.96 2.19 -2 1 6 3921.59 34.54 2 1 -6 3767.71 34.94 -2 -1 6 4011.18 35.43 2 -1 -6 3729.96 34.19 -2 -1 5 2361.46 23.15 2 -1 -5 2360.75 22.47 2 -1 -4 372.61 6.05 2 1 -4 356.51 6.34 -2 1 3 6058.37 45.48 2 2 -13 1.54 1.14 -2 -2 13 0.42 0.77 2 -2 -13 0.25 0.91 2 -2 -12 121.56 6.07 2 2 -12 109.50 6.08 -2 2 11 712.96 14.45 2 -2 -11 727.33 14.58 -2 2 10 41.30 3.16 2 2 -10 38.75 3.25 2 -2 -9 129.99 5.24 -2 2 9 135.63 5.34 -2 -2 9 123.57 5.41 2 2 -9 133.85 5.63 2 -2 -8 95.50 4.16 -2 2 8 97.42 4.21 -2 -2 8 97.40 4.50 2 2 -8 97.89 4.53 2 2 -7 1600.96 19.91 -2 -2 7 1572.94 19.79 2 -2 -7 1573.14 18.78 -2 -2 6 132.30 4.52 2 -2 -6 140.61 4.26 2 2 -5 4.95 0.85 2 -2 -5 5.41 0.79 2 -2 -4 1837.14 17.20 -2 2 4 1866.18 17.26 -2 2 3 517.26 6.31 -2 2 -5 579.32 10.49 -2 2 -6 267.37 7.38 2 -2 7 434.46 10.33 -2 2 -7 551.76 11.50 2 -2 8 102.12 5.14 -2 2 -8 131.32 5.80 -2 2 -9 1436.11 22.34 -2 -3 13 261.56 9.97 2 -3 -13 259.03 9.21 -2 3 13 246.61 9.03 -2 3 12 178.94 7.23 -2 -3 12 182.67 7.92 2 3 -12 160.08 7.41 2 3 -11 15.99 2.37 -2 3 11 17.37 2.21 -2 -3 11 15.64 2.30 2 3 -10 178.14 6.98 -2 -3 10 191.27 7.23 -2 3 10 192.78 6.70 2 -3 -10 182.72 6.54 2 3 -9 909.39 15.74 2 -3 -9 902.27 14.53 -2 -3 9 925.60 15.86 -2 -3 8 2.39 0.85 2 -3 -8 0.85 0.61 2 3 -8 3.47 1.01 -2 -3 7 748.09 12.51 2 -3 -7 740.72 11.31 -2 -3 6 916.82 13.32 2 3 -6 879.88 13.11 2 -3 -6 877.22 11.77 -2 3 5 233.37 4.87 -2 -3 5 212.79 5.49 2 -3 -5 229.82 4.84 2 3 -5 211.86 5.48 2 -3 -4 4368.92 33.90 -2 3 4 4210.71 33.74 -2 3 3 5.32 0.51 -2 3 -1 581.63 7.20 2 -3 4 766.93 11.75 -2 3 -4 946.58 12.75 2 -3 5 496.92 9.70 -2 3 -5 554.83 10.17 -2 3 -6 1353.63 18.53 -2 3 -7 1050.08 16.57 2 -3 7 904.36 15.59 2 -3 8 34.28 3.05 -2 3 -8 42.82 3.36 2 -3 9 175.32 7.18 -2 3 -9 178.23 7.22 -2 3 -10 638.53 14.87 -2 4 13 25.64 2.90 2 -4 -13 27.51 3.02 2 4 -12 321.80 10.63 -2 4 12 315.09 9.53 2 -4 -12 344.14 9.93 -2 -4 12 329.92 10.75 2 4 -11 2.15 1.13 2 -4 -11 1.32 0.88 -2 -4 11 2.97 1.18 -2 4 11 1.46 0.85 2 4 -10 29.98 2.95 -2 4 10 31.55 2.68 2 -4 -10 32.95 2.77 -2 -4 10 33.24 3.11 -2 4 9 971.01 15.11 2 4 -9 986.22 16.79 2 -4 -9 1032.17 15.47 -2 -4 9 1044.52 17.20 -2 -4 8 1951.15 24.04 -2 4 8 1986.15 22.07 -2 4 7 27.83 1.99 2 4 -7 27.26 2.31 -2 -4 7 27.10 2.31 -2 -4 6 333.51 7.64 2 4 -6 313.26 7.42 -2 4 5 426.41 6.64 -2 -4 5 384.43 7.76 2 -4 -4 4133.90 32.62 -2 4 4 4236.03 32.72 2 -4 3 71.34 2.87 2 -4 4 19.21 1.67 -2 4 -4 20.84 1.74 2 -4 5 492.97 9.66 -2 4 -5 562.00 10.23 2 -4 6 116.03 4.81 -2 4 -6 123.94 4.97 2 -4 7 350.57 9.15 -2 4 -7 376.79 9.46 2 -4 8 48.52 3.60 -2 4 -8 47.03 3.51 -2 4 -9 5.05 1.37 2 -4 9 5.32 1.43 -2 4 -10 91.73 5.45 2 -4 10 69.56 4.83 -2 5 13 218.29 8.14 2 -5 -13 265.13 8.94 2 5 -12 97.65 5.85 2 -5 -12 101.46 5.22 -2 -5 12 106.67 6.11 -2 5 11 3.47 1.15 2 -5 -11 5.23 1.27 -2 -5 11 4.59 1.41 2 5 -11 4.30 1.41 -2 5 10 13.62 1.79 2 5 -10 13.66 2.06 2 -5 -10 14.09 1.81 -2 -5 10 14.45 2.07 -2 5 9 280.09 7.36 2 5 -9 272.21 8.37 2 -5 -9 302.52 7.62 -2 -5 9 316.07 8.99 -2 -5 8 714.48 13.28 -2 5 8 707.98 11.47 2 -5 -8 707.83 11.47 2 5 -8 711.36 13.27 -2 -5 7 1634.74 20.60 -2 5 7 1624.71 18.01 2 5 -7 1581.30 20.36 -2 5 6 4.73 0.81 -2 -5 6 4.47 0.96 -2 5 5 850.46 10.07 -2 -5 5 855.73 12.49 2 -5 -4 51.12 1.71 -2 5 4 50.35 1.70 -2 5 0 496.88 5.36 -2 5 -1 2.76 0.46 -2 5 -2 1360.55 14.21 -2 5 -4 98.44 3.75 -2 5 -5 18.40 1.80 -2 5 -6 29.33 2.44 -2 5 -7 1670.92 22.26 2 -5 8 232.35 7.84 -2 5 -8 269.44 8.40 -2 5 -9 48.56 3.78 2 -5 9 38.98 3.40 2 -5 10 52.34 4.17 -2 5 -10 67.90 4.71 2 -6 -13 109.24 5.58 2 6 -12 323.82 10.75 2 -6 -12 332.54 9.36 -2 -6 12 331.87 10.88 2 6 -11 0.36 0.95 2 -6 -11 0.82 0.71 -2 -6 11 0.36 0.83 2 -6 -10 20.53 2.09 2 6 -10 19.32 2.42 -2 -6 10 19.53 2.44 2 -6 -9 328.27 7.73 2 6 -9 320.98 9.10 -2 -6 9 333.55 9.27 2 -6 -8 276.25 6.54 2 6 -8 275.88 7.94 2 -6 -7 849.83 11.63 2 -6 -6 415.81 6.91 2 -6 -5 256.69 4.62 2 -6 -4 940.59 9.16 -2 6 0 105.44 1.98 2 -6 2 270.96 5.31 -2 6 -2 428.85 6.45 2 -6 3 510.10 8.26 2 -6 4 2049.37 22.25 -2 6 -4 2288.36 22.97 -2 6 -5 421.48 8.71 2 -6 5 377.03 8.28 -2 6 -6 65.05 3.59 2 -6 6 54.79 3.29 2 -6 7 1.06 0.76 -2 6 -7 1.36 0.77 2 -6 8 411.56 10.56 -2 6 -8 501.55 11.57 2 -6 9 55.20 4.02 -2 6 -9 62.71 4.26 2 -6 10 71.14 4.84 -2 6 -10 90.01 5.37 2 -7 -13 100.41 5.21 2 -7 -12 52.25 3.58 -2 -7 12 53.87 4.38 2 7 -11 13.12 2.14 -2 -7 11 16.84 2.41 2 -7 -10 127.15 4.95 -2 -7 10 134.62 6.20 2 7 -10 135.40 6.22 2 -7 -9 10.33 1.39 -2 -7 9 9.92 1.70 2 7 -9 9.92 1.74 -2 -7 8 122.62 5.29 2 -7 -8 120.99 4.15 -2 -7 7 243.39 7.11 2 -7 -7 249.97 5.55 -2 -7 6 116.64 4.57 2 -7 -5 40.45 1.63 -2 7 -1 12.80 0.90 -2 7 -2 419.57 6.58 -2 7 -3 135.82 3.98 2 -7 4 419.21 8.12 -2 7 -4 491.63 8.70 2 -7 5 321.86 7.57 -2 7 -5 360.71 7.97 2 -7 6 221.09 6.66 -2 7 -6 256.95 7.14 2 -7 7 127.38 5.36 -2 7 -7 149.68 5.79 2 -7 8 3.09 1.11 -2 7 -8 4.42 1.20 2 -7 9 103.39 5.44 -2 7 -9 132.06 6.11 2 -7 10 1.79 1.05 -2 7 -10 0.66 0.80 2 -8 -13 114.78 5.38 2 -8 -12 83.18 4.36 2 -8 -11 72.52 3.85 -2 -8 11 66.86 4.61 2 8 -11 69.12 4.69 2 -8 -10 6.08 1.13 -2 -8 10 5.92 1.47 2 -8 -9 4.91 0.97 -2 -8 9 4.51 1.25 -2 -8 8 267.73 7.91 2 -8 -8 258.44 5.97 -2 -8 7 1.95 0.82 -2 -8 6 356.85 8.25 -2 8 -2 409.02 6.42 -2 8 -3 240.22 5.34 2 -8 4 92.27 3.59 -2 8 -4 105.46 3.82 2 -8 5 224.11 6.20 -2 8 -5 273.82 6.80 2 -8 6 19.82 1.99 -2 8 -6 20.59 2.03 -2 8 -7 483.33 10.66 2 -8 8 475.35 11.25 -2 8 -8 564.12 12.17 2 -8 9 80.55 4.78 -2 8 -9 102.17 5.33 2 -8 10 9.11 1.83 -2 8 -10 12.68 2.09 -2 -9 11 492.82 12.66 2 -9 -11 507.49 10.18 -2 -9 10 0.37 0.67 2 -9 -10 0.59 0.54 2 -9 -9 0.79 0.52 -2 -9 9 0.95 0.78 2 -9 -8 339.89 6.63 -2 -9 8 333.71 8.89 -2 -9 7 147.10 5.49 2 -9 -6 2.44 0.47 -2 9 -3 155.79 4.17 -2 9 -4 2.83 0.75 -2 9 -5 672.26 11.17 -2 9 -6 1.50 0.76 -2 9 -7 250.51 7.42 -2 9 -8 76.49 4.31 2 -9 9 163.30 6.69 -2 9 -9 195.44 7.31 2 -9 10 0.74 0.88 -2 9 -10 1.36 0.94 -2 -10 11 0.46 0.71 -2 -10 10 2.19 0.98 -2 -10 9 9.45 1.62 -2 -10 8 51.86 3.43 2 -10 -8 51.41 2.32 -2 10 -4 100.35 3.61 -2 10 -5 240.74 6.22 -2 10 -6 25.80 2.19 2 -10 6 15.30 1.72 2 -10 7 11.87 1.66 -2 10 -7 15.68 1.87 -2 10 -8 12.66 1.80 2 -10 8 10.72 1.68 -2 10 -9 24.10 2.57 -2 11 -6 56.92 3.14 -2 11 -7 20.86 2.07 -2 11 -8 1.26 0.77 -2 11 -9 33.14 2.92 3 0 -13 -0.58 0.84 -3 0 13 0.39 0.85 3 0 -12 988.45 18.55 -3 0 12 1079.21 19.27 3 0 -11 -0.62 0.86 -3 0 11 0.05 0.64 3 0 -10 23.86 2.49 -3 0 10 19.20 2.22 -3 0 9 0.57 0.68 3 0 -9 0.04 0.64 -3 0 8 4835.57 43.19 3 0 -8 4395.33 42.24 3 0 -7 0.28 0.47 -3 0 7 0.37 0.44 -3 0 6 4718.80 41.56 3 0 -6 5007.44 42.02 -3 1 14 22.33 2.96 3 1 -13 43.01 3.96 -3 1 13 51.57 4.20 -3 -1 13 52.48 4.32 3 -1 -13 43.99 3.86 3 1 -12 429.74 11.94 -3 1 12 487.76 12.31 -3 -1 12 485.63 12.63 3 -1 -12 439.53 11.72 3 -1 -11 1.11 0.84 3 1 -11 0.69 0.82 -3 1 11 0.50 0.73 -3 -1 11 0.80 0.79 3 1 -10 636.15 13.24 3 -1 -10 611.44 12.63 3 -1 -9 2283.25 26.29 -3 -1 9 2276.17 26.91 -3 1 9 2250.91 26.16 -3 1 8 87.85 3.99 3 -1 -8 87.20 3.98 -3 -1 8 86.87 4.13 3 -1 -7 875.33 12.98 -3 -1 7 869.68 13.44 -3 1 6 0.86 0.48 3 -1 -6 0.81 0.47 -3 -1 6 0.55 0.42 -3 2 14 4.82 1.56 -3 2 13 60.96 4.48 -3 -2 13 62.80 4.81 3 -2 -13 59.75 4.41 3 2 -12 506.43 13.12 -3 -2 12 513.42 13.19 3 -2 -12 506.64 12.43 3 2 -11 129.68 6.18 -3 -2 11 136.22 6.31 3 -2 -11 125.05 5.71 3 -2 -10 -0.26 0.61 -3 2 10 0.39 0.68 3 2 -10 0.29 0.64 3 2 -9 0.13 0.65 3 -2 -9 0.83 0.67 -3 2 9 -0.15 0.57 3 -2 -8 42.38 2.73 3 2 -8 44.87 3.05 -3 2 8 43.75 2.76 3 -2 -7 1410.26 17.12 3 2 -7 1413.11 18.30 3 -2 -6 175.85 4.73 -3 2 5 1033.68 12.23 3 -3 -14 3.16 1.30 -3 3 14 3.87 1.39 -3 3 13 383.96 11.05 -3 -3 13 384.18 11.97 3 -3 -13 370.65 10.86 3 3 -12 6.05 1.59 -3 3 12 4.86 1.32 -3 -3 12 5.74 1.59 3 -3 -12 6.01 1.49 -3 3 11 438.48 10.67 -3 -3 11 436.59 11.62 -3 -3 10 332.10 9.57 3 3 -10 332.78 9.57 -3 -3 9 96.01 4.80 3 3 -9 81.42 4.41 3 -3 -9 89.74 4.17 3 -3 -8 144.50 4.92 -3 -3 8 134.67 5.34 3 3 -8 138.83 5.42 -3 3 8 150.62 5.01 3 3 -7 1353.18 18.09 -3 -3 7 1367.75 18.16 3 -3 -5 211.77 4.57 -3 3 4 199.14 3.94 3 -4 -14 2.72 1.19 -3 4 14 2.72 1.25 -3 4 13 21.09 2.59 -3 -4 13 20.52 2.85 3 -4 -13 19.80 2.51 -3 4 12 411.54 10.67 3 4 -12 392.71 11.69 -3 -4 12 405.41 11.86 3 -4 -12 399.88 10.52 -3 4 11 7.85 1.48 3 4 -11 7.21 1.65 3 -4 -11 6.78 1.42 -3 -4 11 7.49 1.68 -3 -4 10 986.46 17.48 -3 4 10 984.70 15.63 3 4 -10 1011.96 17.67 3 -4 -10 967.50 15.52 3 -4 -9 0.34 0.57 -3 -4 9 0.23 0.66 3 4 -9 -0.14 0.75 -3 4 9 0.65 0.57 3 -4 -8 272.34 6.70 -3 -4 8 283.31 7.94 -3 4 8 280.10 6.78 3 4 -8 281.87 7.93 3 -4 -7 242.11 5.81 -3 -4 7 253.20 7.07 3 -4 -6 204.01 4.80 -3 4 6 208.80 4.85 -3 4 5 3074.43 26.17 -3 5 14 5.71 1.55 3 -5 -14 8.41 1.81 3 -5 -13 2.61 1.08 -3 5 13 2.34 1.07 -3 5 12 39.77 3.22 3 5 -12 39.70 3.73 -3 -5 12 36.66 3.60 3 -5 -12 38.80 3.17 3 5 -11 205.43 8.01 3 -5 -11 201.02 6.79 -3 -5 11 210.68 8.11 -3 -5 10 162.81 6.74 -3 5 10 177.04 5.97 3 5 -10 161.51 6.73 3 -5 -10 161.69 5.72 3 5 -9 7.40 1.52 -3 -5 9 7.25 1.43 3 -5 -9 6.42 1.14 3 -5 -8 16.71 1.61 -3 -5 8 17.16 2.00 -3 5 8 19.12 1.72 3 -5 -7 3489.66 32.22 -3 5 7 3893.87 32.95 3 -5 -6 2675.39 24.44 -3 5 6 2789.37 24.66 -3 5 5 1184.73 12.22 -3 5 4 320.81 4.54 -3 5 3 1796.89 14.28 -3 5 0 1385.37 12.87 -3 5 -1 2861.48 24.55 -3 5 -2 0.83 0.42 -3 5 -3 848.00 11.86 -3 5 -4 2093.41 22.84 -3 5 -5 294.12 7.54 -3 5 -6 519.31 10.95 -3 5 -7 311.71 8.84 -3 5 -8 37.10 3.23 -3 6 14 151.70 6.74 -3 6 13 12.55 1.94 3 -6 -13 12.74 1.97 3 6 -12 4.61 1.63 -3 -6 12 5.19 1.55 3 -6 -12 5.29 1.27 -3 6 11 619.79 12.12 3 -6 -11 624.81 12.16 -3 -6 11 667.41 14.86 3 6 -11 632.59 14.50 -3 -6 10 727.25 14.89 3 6 -10 735.86 14.97 -3 6 10 698.10 12.25 3 -6 -10 697.44 12.25 -3 -6 9 0.57 0.66 3 -6 -9 1.07 0.60 -3 6 9 1.46 0.69 3 -6 -8 218.20 5.58 -3 6 8 210.31 5.49 -3 -6 8 214.08 7.01 3 -6 -7 1.98 0.59 -3 6 6 0.35 0.33 3 -6 -6 0.13 0.30 -3 6 5 95.78 2.52 -3 6 4 1996.29 16.07 -3 6 -1 211.88 4.24 -3 6 -2 117.54 3.52 -3 6 -3 410.70 7.68 -3 6 -4 420.73 8.45 -3 6 -5 84.12 3.92 -3 6 -6 1120.57 16.93 -3 6 -7 28.77 2.67 -3 6 -8 23.64 2.57 -3 6 -9 247.55 8.73 3 -7 -14 35.01 3.17 3 -7 -13 24.06 2.52 -3 -7 12 17.83 2.53 3 -7 -12 14.28 1.90 -3 -7 11 100.35 5.62 3 -7 -11 109.36 4.68 -3 -7 10 0.05 0.58 -3 7 10 0.46 0.57 3 -7 -9 132.98 4.52 -3 7 9 120.63 4.32 3 -7 -8 115.47 3.86 3 -7 -6 2.09 0.47 -3 7 0 15.98 0.87 -3 7 -1 3469.31 28.34 -3 7 -2 270.97 5.43 -3 7 -3 937.63 12.43 -3 7 -4 2.29 0.74 -3 7 -5 7.99 1.30 -3 7 -7 79.00 4.33 -3 7 -8 24.97 2.62 -3 7 -9 28.13 2.93 3 -8 -14 2.29 0.96 3 -8 -13 9.01 1.57 3 -8 -12 69.28 3.83 3 -8 -11 354.25 8.35 -3 -8 11 349.35 10.60 -3 -8 10 11.12 1.88 3 -8 -10 11.41 1.43 3 -8 -9 258.56 6.15 3 -8 -8 316.71 6.30 3 -8 -7 25.39 1.53 3 -9 -13 18.91 2.08 3 -9 -12 0.36 0.56 3 -9 -11 44.79 2.78 3 -9 -10 102.33 3.91 3 -9 -9 746.74 10.76 -3 9 -2 87.39 2.83 -3 9 -3 40.92 2.19 -3 9 -4 215.50 5.66 -3 9 -5 3.56 0.90 -3 9 -6 56.96 3.36 -3 9 -7 2.94 0.99 -3 9 -8 26.38 2.63 -3 9 -9 1.49 0.91 -3 10 -3 7.82 0.97 -3 10 -4 8.31 1.12 -3 10 -5 580.64 10.32 -3 10 -6 159.16 5.50 -3 10 -7 172.02 6.12 -3 10 -8 9.07 1.59 -3 10 -9 11.67 1.87 -3 11 -5 30.06 2.16 -3 11 -7 112.93 4.83 -4 0 14 29.32 3.36 -4 0 13 0.57 0.84 4 0 -13 -0.44 0.86 4 0 -12 1.25 0.91 -4 0 12 -0.06 0.71 -4 0 11 0.56 0.75 4 0 -11 0.05 0.71 -4 0 10 1.04 0.74 4 0 -10 0.41 0.67 -4 0 9 0.04 0.58 4 0 -9 0.32 0.62 -4 0 8 0.67 0.58 4 0 -8 0.43 0.62 4 -1 -14 46.90 4.11 -4 1 14 55.70 4.48 4 -1 -13 7.77 1.79 4 1 -13 9.26 1.92 -4 1 13 10.57 2.02 -4 -1 13 11.01 2.10 4 -1 -12 282.28 9.15 4 1 -12 288.09 9.55 -4 1 12 313.26 9.62 -4 -1 12 292.70 9.62 -4 -1 11 10.72 1.87 4 -1 -11 10.53 1.85 4 1 -11 9.09 1.67 -4 1 11 10.14 1.76 -4 1 10 727.21 13.61 -4 -1 10 676.19 13.63 4 -1 -10 664.90 13.09 4 1 -10 715.17 13.98 -4 1 9 0.58 0.59 -4 -1 9 0.21 0.57 4 -1 -9 1.39 0.78 4 1 -9 1.00 0.82 -4 1 8 210.21 6.22 -4 -1 8 214.84 6.56 4 -1 -8 209.60 6.22 -4 2 14 129.25 6.69 4 -2 -13 40.53 3.59 -4 2 13 42.40 3.67 -4 -2 13 45.64 4.04 4 -2 -12 114.77 5.68 4 2 -12 109.36 5.91 -4 2 12 125.15 5.93 -4 -2 12 121.83 6.22 4 -2 -11 702.72 13.96 4 2 -11 701.82 14.83 -4 -2 10 447.23 11.01 4 -2 -10 426.79 10.06 4 2 -9 1110.46 17.35 -4 2 9 1083.00 16.07 4 -2 -9 1077.67 16.03 -4 2 8 1233.03 16.27 4 -2 -8 1085.18 15.50 -4 2 7 928.49 13.10 4 -3 -14 24.69 2.94 -4 3 14 25.82 3.03 4 -3 -13 105.30 5.64 -4 3 13 116.08 5.91 4 3 -13 107.67 6.27 -4 -3 13 110.42 6.33 4 -3 -12 23.73 2.58 -4 3 12 27.36 2.81 4 3 -12 23.79 2.86 -4 -3 12 21.25 2.74 -4 -3 11 300.25 9.52 -4 3 11 311.21 8.74 4 3 -11 312.16 9.72 -4 -3 10 1627.45 23.36 -4 3 10 1638.93 21.52 -4 3 9 252.04 6.95 -4 3 8 1601.05 19.16 -4 3 7 1191.60 14.96 -4 3 6 56.83 2.57 4 -4 -14 15.10 2.27 -4 4 14 15.69 2.33 4 -4 -13 350.96 10.16 -4 4 13 374.31 10.47 -4 -4 13 348.85 11.48 -4 -4 12 25.78 3.01 4 -4 -12 23.92 2.54 -4 4 12 30.08 2.84 4 4 -12 28.37 3.16 4 4 -11 70.14 4.61 -4 -4 11 70.00 4.62 4 -4 -11 56.30 3.62 -4 4 11 65.44 3.89 4 -4 -10 133.42 5.21 -4 4 10 143.25 5.41 4 -4 -9 1.81 0.76 -4 4 9 2.94 0.85 4 -4 -8 169.11 5.13 -4 4 8 194.64 5.48 -4 4 7 230.11 5.56 -4 4 6 222.95 5.02 4 -5 -14 57.76 4.21 -4 5 14 59.42 4.24 -4 5 13 1.32 0.93 4 -5 -13 1.78 0.98 -4 -5 12 215.77 8.56 4 5 -12 218.06 8.64 4 -5 -12 193.22 6.90 -4 5 12 205.98 7.12 -4 -5 11 6.49 1.55 4 -5 -11 8.43 1.46 -4 5 11 8.11 1.46 4 -5 -10 360.35 8.56 -4 5 10 426.05 9.24 -4 5 9 7.09 1.20 -4 5 8 206.32 5.48 4 -5 -8 197.79 5.37 -4 5 6 13.06 1.14 -4 5 5 2793.33 23.76 4 -6 -14 117.82 5.79 -4 6 14 119.91 5.82 -4 6 13 80.03 4.53 4 -6 -12 18.28 2.13 -4 6 12 20.82 2.25 4 -6 -11 19.83 2.06 4 -6 -10 68.56 3.52 -4 6 10 71.41 3.58 -4 6 9 267.85 6.57 4 -6 -9 273.26 6.63 -4 6 8 330.67 6.82 -4 6 6 1217.90 12.92 -4 6 5 1458.93 13.66 -4 6 4 11.25 0.72 -4 7 14 0.30 0.67 4 -7 -14 0.45 0.73 -4 7 13 33.11 2.85 4 -7 -13 33.22 2.86 -4 7 12 169.22 6.05 4 -7 -12 166.96 6.01 -4 7 11 81.97 3.95 -4 7 10 145.29 4.93 -4 7 9 1179.18 14.98 -4 7 8 209.43 5.08 -4 7 5 55.82 1.64 -4 7 1 379.60 4.74 -4 7 0 60.63 2.04 -4 7 -2 108.73 3.59 -4 7 -3 480.03 8.75 -4 7 -4 149.92 5.06 -4 7 -5 1389.92 18.74 -4 7 -6 99.57 4.72 4 -8 -14 126.24 5.58 4 -8 -13 57.59 3.58 4 -8 -12 41.23 2.88 -4 8 11 4.31 1.00 4 -8 -11 4.86 1.04 -4 8 10 17.38 1.68 4 -8 -10 20.12 1.78 -4 8 9 85.99 3.32 -4 8 0 68.71 2.03 -4 8 -2 1014.36 12.48 -4 8 -3 1804.21 19.69 -4 8 -4 18.14 1.76 -4 8 -5 28.66 2.35 -4 8 -6 119.97 5.11 -4 8 -7 41.51 3.20 4 -9 -13 32.23 2.59 4 -9 -12 36.64 2.60 4 -9 -11 75.96 3.47 -4 9 -1 233.98 4.44 -4 9 -2 342.17 6.29 -4 9 -3 48.64 2.52 -4 9 -4 3.32 0.83 -4 9 -5 66.11 3.47 -4 9 -6 20.33 2.10 -4 9 -7 71.61 4.12 -4 10 -3 185.05 4.82 -4 10 -4 96.33 3.77 -4 10 -5 37.85 2.58 -4 10 -6 13.22 1.67 -4 10 -7 130.95 5.45 5 0 -14 466.36 13.25 -5 0 14 525.89 14.00 5 0 -13 0.12 0.88 -5 0 13 0.19 0.80 -5 0 12 120.60 5.99 5 0 -12 115.92 5.91 5 0 -11 -0.15 0.77 -5 0 11 0.35 0.64 5 -1 -14 293.13 10.23 -5 -1 14 326.81 11.13 5 -1 -13 27.57 3.01 -5 1 13 33.00 3.26 5 1 -13 31.47 3.37 -5 -1 13 36.07 3.51 -5 1 12 432.35 11.32 -5 -1 12 461.04 12.07 -5 1 11 776.30 14.80 -5 -1 11 758.68 15.17 -5 1 10 0.04 0.60 -5 2 14 26.49 3.04 -5 -2 13 273.82 9.84 -5 2 13 282.49 9.33 -5 -2 12 234.91 8.64 -5 2 12 222.54 7.87 -5 2 11 29.40 2.74 5 -2 -11 28.19 2.70 5 -2 -10 522.32 11.13 -5 3 14 0.24 0.81 5 -3 -14 0.96 0.97 5 -3 -13 242.65 8.48 -5 3 13 257.09 8.70 5 -3 -12 2.36 1.04 -5 3 12 2.31 1.01 5 -3 -11 275.68 8.15 -5 3 11 279.95 8.21 5 -3 -10 117.81 4.97 -5 3 10 105.79 4.71 -5 3 9 90.69 4.09 -5 3 8 2306.55 24.62 -5 4 14 56.28 4.18 5 -4 -14 56.60 4.21 -5 4 13 71.05 4.46 5 -4 -13 60.56 4.12 5 -4 -12 2.89 1.08 -5 4 12 2.47 1.06 -5 4 11 64.57 3.80 5 -4 -11 58.55 3.62 -5 4 10 263.99 7.32 -5 4 9 598.03 10.80 -5 4 8 542.35 9.62 -5 5 15 8.34 1.78 5 -5 -14 66.43 4.40 -5 5 13 490.51 11.58 5 -5 -13 442.93 11.05 -5 5 12 31.17 2.76 5 -5 -12 26.58 2.54 -5 5 11 204.91 6.60 5 -5 -11 194.79 6.44 -5 5 10 520.12 10.26 -5 5 9 7.84 1.21 -5 5 8 929.06 12.83 -5 6 15 45.16 3.74 -5 6 14 5.39 1.40 5 -6 -14 5.39 1.40 -5 6 13 243.25 7.81 -5 6 12 147.06 5.71 5 -6 -12 147.97 5.72 -5 6 11 1.21 0.69 5 -6 -11 1.54 0.79 -5 6 9 62.28 3.06 -5 6 8 130.44 4.11 -5 6 7 218.77 4.96 -5 6 6 13.12 1.09 5 -7 -15 0.31 0.73 -5 7 15 0.05 0.64 -5 7 14 3.50 1.13 5 -7 -14 1.99 0.97 -5 7 13 37.78 2.96 5 -7 -13 37.59 2.97 5 -7 -12 7.75 1.36 -5 7 12 8.64 1.41 -5 7 11 104.25 4.35 -5 7 10 69.05 3.30 -5 7 9 604.07 9.77 -5 7 8 42.50 2.19 -5 7 7 574.54 8.12 -5 7 6 402.64 5.94 5 -8 -15 45.50 3.44 -5 8 14 3.58 1.11 5 -8 -14 3.53 1.07 5 -8 -13 47.14 3.16 -5 8 13 40.93 2.97 -5 8 12 215.18 6.42 -5 8 11 218.63 6.09 -5 8 10 9.90 1.25 -5 8 9 23.60 1.70 -5 8 8 19.27 1.39 -5 8 7 16.74 1.14 -5 8 6 0.40 0.26 -5 8 5 1134.58 9.57 -5 8 2 0.57 0.21 -5 8 1 548.97 6.66 -5 8 0 451.20 6.68 -5 8 -1 30.33 1.79 -5 9 1 792.30 7.68 -5 9 0 400.95 5.82 -5 9 -2 230.95 5.41 -5 9 -3 0.65 0.45 -5 10 -1 238.22 4.64 -5 10 -2 8.31 0.99 -5 10 -3 1.26 0.57 -5 10 -4 22.44 1.92 -6 0 14 180.74 8.05 -6 2 14 16.69 2.42 -6 2 13 364.85 10.61 -6 2 12 16.94 2.19 -6 3 14 313.62 10.05 -6 3 13 2.74 1.05 -6 3 12 2.29 0.95 -6 3 11 258.35 7.84 -6 4 15 12.83 2.17 -6 4 14 75.74 4.77 -6 4 13 169.12 6.80 -6 4 12 4.32 1.19 -6 4 11 92.06 4.51 -6 5 15 18.33 2.47 -6 5 14 50.43 3.80 -6 5 12 350.69 9.16 -6 5 11 1411.54 19.30 -6 5 10 81.96 3.88 -6 5 9 35.19 2.40 -6 6 15 52.47 3.92 -6 6 14 96.14 5.04 -6 6 13 52.95 3.57 -6 6 12 6.50 1.28 -6 6 11 11.61 1.56 -6 6 10 19.56 1.87 -6 7 15 16.03 2.16 -6 7 14 2.42 0.96 -6 7 13 80.39 4.21 -6 7 12 24.81 2.25 -6 7 11 1.74 0.69 -6 7 10 97.40 3.88 -6 7 9 66.12 2.98 -6 7 8 63.26 2.69 -6 7 7 249.41 5.10 -6 8 13 5.91 1.22 -6 8 12 104.35 4.34 -6 8 11 139.93 4.73 -6 8 10 44.36 2.48 -6 8 9 165.53 4.46 -6 8 8 121.25 3.47 -6 8 7 490.06 6.91 -6 8 6 177.03 3.45 -6 8 5 1.06 0.29 -7 4 15 3.56 1.24 -7 4 14 124.50 6.06 -7 5 15 31.36 3.14 -7 5 14 0.57 0.71 -7 6 15 16.29 2.21 -7 6 14 3.23 1.09 -7 6 13 13.50 1.86 -7 6 12 7.93 1.38 -7 6 11 27.21 2.29 -7 7 15 150.88 6.27 -7 7 14 70.19 4.09 -7 7 13 65.22 3.76 -7 7 12 47.51 3.05 -7 7 11 90.40 3.96 -7 7 10 127.72 4.46 -7 8 13 38.76 2.78 -7 8 12 34.36 2.48 -7 8 11 93.44 3.81 -7 8 10 188.74 5.16 -7 8 9 63.15 2.74 0 0 0 0.00 0.00 TITL csi4_0017 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.41077 9.297836 8.405597 10.085667 90.0000 116.0151 90.0000 ZERR 3.00 0.001228 0.000163 0.000379 0.0000 0.0095 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O UNIT 33.00 30.00 3.00 3.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 24280 _olex2_submission_special_instructions 'No special instructions were received' 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 0.38972(9) 0.71948(3) 0.39838(3) 0.0216(3) Uani 1 1 d . . . . . Cs1 Cs 0.77902(8) 0.88193(3) 0.69010(3) 0.0229(2) Uani 1 1 d . . . . . I1 I 0.56683(9) 0.91747(4) 0.30441(3) 0.0236(3) Uani 1 1 d . . . . . I3 I 0.17419(9) 0.49604(3) 0.45035(3) 0.0226(3) Uani 1 1 d . . . . . I4 I 1.05296(8) 0.65198(3) 1.00041(3) 0.0230(3) 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 0.0229(8) 0.02000(15) 0.02196(14) -0.00136(7) 0.0098(2) 0.00121(15) Cs1 0.0242(7) 0.02259(15) 0.02038(13) 0.00115(7) 0.0083(2) 0.00160(14) I1 0.0226(9) 0.02693(16) 0.02159(15) 0.00070(8) 0.0100(3) -0.00242(17) I3 0.0222(8) 0.01899(15) 0.02699(15) 0.00192(7) 0.0111(3) -0.00044(16) I4 0.0223(8) 0.01960(16) 0.02585(15) 0.00168(7) 0.0094(3) 0.00303(16) 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 91.200(16) 3_676 . ? I1 I2 Cs1 67.792(18) . 3_676 ? I1 I2 Cs1 62.703(17) . . ? I1 I2 I3 171.278(17) . . ? I3 I2 Cs1 125.720(13) . . ? I3 I2 Cs1 112.05(3) . 3_676 ? I2 Cs1 I2 88.801(15) 3_676 . ? I2 Cs1 Cs1 43.355(11) . 3_676 ? I2 Cs1 Cs1 45.445(11) 3_676 3_676 ? I2 Cs1 I1 118.25(2) 3_676 4_576 ? I2 Cs1 I1 44.873(13) 3_676 3_676 ? I2 Cs1 I4 101.837(14) . 4_575 ? I2 Cs1 I4 104.893(14) 3_676 4_575 ? I2 Cs1 I4 63.039(14) 3_676 2_756 ? I1 Cs1 I2 62.284(13) 4_576 . ? I1 Cs1 I2 44.669(14) . . ? I1 Cs1 I2 71.247(11) . 3_676 ? I1 Cs1 I2 68.262(18) 3_676 . ? I1 Cs1 Cs1 89.63(2) 4_576 3_676 ? I1 Cs1 Cs1 43.311(13) . 3_676 ? I1 Cs1 Cs1 41.358(11) 3_676 3_676 ? I1 Cs1 I1 106.66(2) . 4_576 ? I1 Cs1 I1 84.669(17) . 3_676 ? I1 Cs1 I1 73.413(14) 3_676 4_576 ? I1 Cs1 I3 75.202(10) . 3_666 ? I1 Cs1 I3 132.79(2) . 4_676 ? I1 Cs1 I3 148.78(2) . 2_656 ? I1 Cs1 I4 168.612(12) 4_576 2_756 ? I1 Cs1 I4 107.291(13) 3_676 2_756 ? I1 Cs1 I4 146.032(11) 3_676 4_575 ? I1 Cs1 I4 147.606(14) . . ? I1 Cs1 I4 132.423(12) 4_576 4_575 ? I1 Cs1 I4 67.992(17) . 4_575 ? I1 Cs1 I4 62.443(14) . 2_756 ? I3 Cs1 I2 67.208(15) 3_666 . ? I3 Cs1 I2 146.444(12) 3_666 3_676 ? I3 Cs1 I2 96.240(15) 4_676 3_676 ? I3 Cs1 I2 172.993(18) 4_676 . ? I3 Cs1 I2 81.368(11) 2_656 3_676 ? I3 Cs1 I2 122.25(2) 2_656 . ? I3 Cs1 Cs1 107.225(15) 3_666 3_676 ? I3 Cs1 Cs1 106.10(2) 2_656 3_676 ? I3 Cs1 Cs1 141.449(12) 4_676 3_676 ? I3 Cs1 I1 118.735(15) 4_676 3_676 ? I3 Cs1 I1 132.52(2) 3_666 3_676 ? I3 Cs1 I1 65.078(16) 2_656 3_676 ? I3 Cs1 I1 72.074(13) 3_666 4_576 ? I3 Cs1 I1 73.158(12) 2_656 4_576 ? I3 Cs1 I1 118.806(13) 4_676 4_576 ? I3 Cs1 I3 106.181(18) 3_666 4_676 ? I3 Cs1 I3 130.906(9) 3_666 2_656 ? I3 Cs1 I3 63.56(2) 2_656 4_676 ? I3 Cs1 I4 135.75(2) 2_656 4_575 ? I3 Cs1 I4 100.666(15) 3_666 2_756 ? I3 Cs1 I4 62.622(12) 2_656 . ? I3 Cs1 I4 72.196(18) 4_676 4_575 ? I3 Cs1 I4 54.156(14) 4_676 . ? I3 Cs1 I4 117.731(13) 2_656 2_756 ? I3 Cs1 I4 71.240(16) 4_676 2_756 ? I3 Cs1 I4 72.901(12) 3_666 . ? I3 Cs1 I4 60.723(13) 3_666 4_575 ? I4 Cs1 I2 140.330(10) . 3_676 ? I4 Cs1 I2 123.524(14) . . ? I4 Cs1 I2 107.058(12) 2_756 . ? I4 Cs1 Cs1 157.25(2) . 3_676 ? I4 Cs1 Cs1 108.825(12) 4_575 3_676 ? I4 Cs1 Cs1 84.131(14) 2_756 3_676 ? I4 Cs1 I1 68.506(16) . 4_576 ? I4 Cs1 I1 121.682(15) . 3_676 ? I4 Cs1 I4 118.48(2) . 2_756 ? I4 Cs1 I4 91.29(2) . 4_575 ? I4 Cs1 I4 42.557(12) 2_756 4_575 ? I2 I1 Cs1 67.34(2) . 3_676 ? I2 I1 Cs1 100.152(15) . 4_575 ? I2 I1 Cs1 72.628(15) . . ? Cs1 I1 Cs1 99.820(19) . 4_575 ? Cs1 I1 Cs1 95.331(18) . 3_676 ? Cs1 I1 Cs1 156.442(17) 3_676 4_575 ? I2 I3 Cs1 106.50(2) . 3_666 ? I2 I3 Cs1 104.120(17) . 4_475 ? I2 I3 Cs1 123.91(2) . 2_646 ? Cs1 I3 Cs1 103.082(16) 3_666 4_475 ? Cs1 I3 Cs1 100.407(8) 3_666 2_646 ? Cs1 I3 Cs1 116.44(2) 2_646 4_475 ? Cs1 I4 Cs1 137.443(12) 2_746 4_576 ? Cs1 I4 Cs1 95.89(2) . 4_576 ? Cs1 I4 Cs1 100.073(12) . 2_746 ? I4 I4 Cs1 67.21(2) 3_767 4_576 ? I4 I4 Cs1 112.41(3) 3_767 . ? I4 I4 Cs1 70.235(19) 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 3.6408(5) 3_676 ? I2 Cs1 3.7789(9) . ? I2 I1 2.7836(8) . ? I2 I3 2.9562(8) . ? Cs1 Cs1 5.3021(13) 3_676 ? Cs1 I1 3.6527(10) 3_676 ? Cs1 I1 3.5186(5) . ? Cs1 I1 3.6811(7) 4_576 ? Cs1 I3 3.5819(4) 3_666 ? Cs1 I3 3.5883(4) 2_656 ? Cs1 I3 3.6030(10) 4_676 ? Cs1 I4 3.8083(9) 4_575 ? Cs1 I4 3.6092(7) . ? Cs1 I4 3.7307(7) 2_756 ? I4 I4 2.7369(8) 3_767 ? _cod_database_fobs_code 2022887