#------------------------------------------------------------------------------ #$Date: 2023-10-10 04:15:23 +0200 (Tue, 10 Oct 2023) $ #$Revision: 286863 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022879.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_2022879 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 115.607(17) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.788(2) _cell_length_b 8.6889(3) _cell_length_c 10.6600(7) _cell_measurement_pressure 1970000 _cell_measurement_reflns_used 1228 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 20.8230 _cell_measurement_theta_min 2.4460 _cell_volume 817.6(2) _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)' _diffrn_ambient_environment Helium _diffrn_ambient_pressure 1970000 _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 0.374 _diffrn_measured_fraction_theta_max 0.331 _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 0.0440909000 _diffrn_orient_matrix_UB_12 -0.0109150000 _diffrn_orient_matrix_UB_13 0.0092190000 _diffrn_orient_matrix_UB_21 -0.0120069000 _diffrn_orient_matrix_UB_22 -0.0083995000 _diffrn_orient_matrix_UB_23 -0.0413958000 _diffrn_orient_matrix_UB_31 0.0084710000 _diffrn_orient_matrix_UB_32 0.0452448000 _diffrn_orient_matrix_UB_33 -0.0054215000 _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 0.0219 _diffrn_reflns_av_unetI/netI 0.0219 _diffrn_reflns_Laue_measured_fraction_full 0.374 _diffrn_reflns_Laue_measured_fraction_max 0.331 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 1592 _diffrn_reflns_point_group_measured_fraction_full 0.374 _diffrn_reflns_point_group_measured_fraction_max 0.331 _diffrn_reflns_theta_full 14.268 _diffrn_reflns_theta_max 17.060 _diffrn_reflns_theta_min 2.225 _diffrn_source 'undulator, ID15B, ESRF' _exptl_absorpt_coefficient_mu 4.453 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.64265 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) 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 5.204 _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 0.565 _refine_diff_density_min -0.449 _refine_diff_density_rms 0.138 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 827 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.0246 _refine_ls_R_factor_gt 0.0233 _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^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0704 _refine_ls_wR_factor_ref 0.0714 _reflns_Friedel_coverage 0.000 _reflns_number_gt 768 _reflns_number_total 827 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bm5146sup1.cif _cod_data_source_block CsI4_1p97GPa _cod_database_code 2022879 _shelx_shelxl_version_number 2017/1 _chemical_oxdiff_formula CsI4 _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 35.60 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 14.88 _olex2_refinement_description ; ; _shelx_res_file ; TITL csi4_0108_a.res in P2(1)/c csi4_0108.res created by SHELXL-2018/3 at 15:46:26 on 19-Jul-2021 REM Old TITL csi4_0108 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.119, Rweak 0.002, Alpha 0.018, Orientation as input REM Formula found by SHELXT: I3 Cs2 CELL 0.41077 9.788465 8.68893 10.659987 90 115.6074 90 ZERR 4 0.002393 0.000291 0.00069 0 0.0171 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 0.7 1000 REM REM REM WGHT 0.050400 FVAR 2.72442 I2 2 0.385506 0.713036 0.394750 11.00000 0.04699 0.03596 = 0.03088 -0.00179 0.01618 0.00290 CS1 1 0.778612 0.878038 0.692277 11.00000 0.04605 0.04234 = 0.03175 0.00289 0.01453 0.00414 I1 2 0.562534 0.908726 0.312616 11.00000 0.04499 0.04591 = 0.03445 0.00239 0.01805 -0.00184 I3 2 0.173964 0.505226 0.452204 11.00000 0.04493 0.03580 = 0.04160 0.00317 0.01927 -0.00089 I4 2 1.051355 0.647046 0.997817 11.00000 0.04067 0.03838 = 0.03739 0.00227 0.01409 0.00496 HKLF 4 REM csi4_0108_a.res in P2(1)/c REM wR2 = 0.0714, GooF = S = 1.047, Restrained GooF = 1.047 for all data REM R1 = 0.0233 for 768 Fo > 4sig(Fo) and 0.0246 for all 827 data REM 46 parameters refined using 0 restraints END WGHT 0.0504 0.0000 REM Highest difference peak 0.565, deepest hole -0.449, 1-sigma level 0.138 Q1 1 0.7941 0.9412 0.7421 11.00000 0.05 0.56 Q2 1 0.6709 0.8806 0.7057 11.00000 0.05 0.51 Q3 1 0.4777 0.9137 0.3375 11.00000 0.05 0.50 Q4 1 0.5089 0.7195 0.3831 11.00000 0.05 0.47 Q5 1 1.0884 0.6758 0.9783 11.00000 0.05 0.46 Q6 1 1.1794 0.6353 0.9936 11.00000 0.05 0.45 Q7 1 0.7750 0.8110 0.7221 11.00000 0.05 0.45 Q8 1 0.9602 0.6407 1.0257 11.00000 0.05 0.45 ; _shelx_res_checksum 85831 _shelx_hkl_file ; 0 0 2 66322.2 1115.66 1 0 0 -2 85017.1 1151.59 1 0 0 -3 16.4946 21.7329 1 0 0 -4 50499.3 940.124 1 0 0 -5-30.3465 47.0199 1 0 0 -6 165486. 2515.05 1 0 0 6 144887. 2459.46 1 0 0 7 39.6652 65.3316 1 0 0 -7 108.161 72.7376 1 0 0 8 55010.7 1267.66 1 0 0 -8 63230.4 1325.73 1 0 0 9 57.0406 86.1143 1 0 0 -9 57.0303 87.8037 1 0 0 10 132839. 2516.69 1 0 0 -10 140167. 2550.73 1 0 0 11-18.0044 91.3954 1 0 0 -11-36.0008 101.967 1 0 0 12 754.190 175.828 1 0 0 -12 907.646 195.750 1 0 0 -13 66.4806 127.420 1 0 0 13 44.3307 102.522 1 0 -1 -2 193775. 2608.27 1 0 -1 2 194317. 2586.23 1 0 -1 3 359023. 4980.56 1 0 1 3 348858. 4995.85 1 0 1 4 77147.2 1319.26 1 0 1 -4 79905.8 1309.17 1 0 -1 4 75727.9 1295.63 1 0 1 -5 589512. 7914.99 1 0 1 5 555029. 7915.15 1 0 1 6 55220.6 1162.49 1 0 -1 6 56663.6 1153.54 1 0 -1 -7 5444.77 312.878 1 0 1 7 5069.64 302.688 1 0 1 -7 5847.61 315.832 1 0 -1 7 5337.99 301.829 1 0 1 -8 13445.1 526.620 1 0 -1 -8 13149.9 530.470 1 0 -1 8 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6109.37 1 2 3 -3 4828.45 153.437 1 2 3 2 48227.3 878.866 1 2 3 3 384921. 5410.69 1 2 3 4 74035.6 1357.10 1 2 3 5 37795.8 891.286 1 2 3 6 48392.7 1107.28 1 -2 -3 -6 48890.6 1110.90 1 2 3 7 74844.8 1554.05 1 2 3 8 1814.99 214.137 1 2 3 9 10343.0 531.227 1 2 3 10 29786.1 992.742 1 -2 -4 14 802.392 183.808 1 2 4 -14 574.250 166.306 1 2 -4 -13 87.5860 116.285 1 -2 4 13 146.045 132.293 1 -2 -4 13 112.337 104.954 1 2 4 -13 88.7025 103.504 1 -2 4 12 11971.6 623.118 1 2 4 -12 12884.5 582.086 1 2 -4 -12 11635.6 617.452 1 -2 -4 12 11918.3 561.702 1 2 -4 -11 29.7607 101.927 1 -2 4 11 119.099 109.319 1 -2 -4 11 123.759 98.0787 1 2 4 -11 185.672 104.461 1 -2 4 10 1132.37 185.070 1 -2 -4 10 901.654 150.652 1 2 -4 -10 971.683 173.863 1 2 4 -10 998.669 160.409 1 -2 4 9 71832.2 1557.38 1 2 -4 -9 70547.9 1547.52 1 2 4 -9 75785.0 1464.86 1 -2 4 8 89960.3 1795.42 1 2 -4 -8 91554.9 1802.20 1 2 4 -7 484.202 94.0885 1 2 -4 -7 583.650 118.190 1 -2 4 7 720.598 128.177 1 2 -4 -6 43224.3 983.680 1 -2 4 6 44958.6 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364.244 1 2 10 5 9637.11 392.260 1 2 10 6 5517.03 314.018 1 2 10 7 631.667 131.803 1 2 10 8 158.551 101.864 1 2 10 9 3588.91 307.591 1 2 10 10 306.985 125.395 1 2 -11 -11 111.111 105.950 1 2 -11 -10 4884.61 361.716 1 2 -11 -9 795.603 157.900 1 2 -11 -8 3291.49 266.344 1 2 -11 -7 6119.60 342.643 1 2 11 5 968.392 128.729 1 2 11 6 281.141 95.0144 1 2 11 7 1897.33 199.682 1 2 11 8 211.258 98.2033 1 2 11 9 2875.50 276.199 1 2 11 10 1087.67 197.145 1 3 0 -14 7684.49 519.379 1 -3 0 14 6025.84 467.505 1 3 0 -13-19.6058 104.118 1 -3 0 13 189.552 126.800 1 3 0 -12 48936.4 1300.15 1 -3 0 12 48974.5 1303.07 1 -3 0 11 5.28988 84.2727 1 3 0 -11-47.6088 98.3524 1 3 0 -10 2366.80 240.602 1 -3 0 10 2654.74 250.537 1 -3 0 9-16.6756 75.0175 1 3 0 -9-4.16840 76.0156 1 -3 0 8 454469. 6625.24 1 3 0 -8 468824. 6642.39 1 3 0 -7 9.47053 51.5765 1 -3 0 7 41.0426 57.5746 1 3 0 -6 336420. 4860.70 1 -3 0 6 339807. 4864.83 1 3 0 -5-2.27102 30.7873 1 3 -1 -14 392.887 157.444 1 -3 -1 14 356.855 148.620 1 -3 1 14 378.157 156.718 1 3 1 -14 293.905 143.498 1 3 1 -13 7058.49 467.366 1 3 -1 -13 5992.73 444.865 1 -3 -1 13 6184.52 437.295 1 -3 1 13 6068.17 450.710 1 -3 1 12 12445.1 612.070 1 3 1 -12 13077.4 605.787 1 3 -1 -12 12539.1 611.407 1 -3 -1 12 11740.2 579.872 1 -3 1 11 2104.87 248.206 1 3 -1 -11 1929.95 235.789 1 -3 -1 11 2077.15 237.194 1 -3 1 10 79973.3 1693.40 1 3 1 -10 83220.0 1677.92 1 3 -1 -10 81281.3 1700.25 1 -3 -1 10 82244.7 1672.58 1 -3 1 9 146495. 2582.64 1 3 1 -9 155130. 2572.96 1 3 -1 -9 148114. 2588.13 1 -3 -1 9 151561. 2560.60 1 -3 -1 8 8632.08 388.112 1 3 -1 -8 8474.53 400.392 1 3 1 -7 83226.0 1529.10 1 -3 -1 7 86763.1 1544.47 1 3 1 -6 2769.83 184.330 1 3 -1 -6 2628.71 189.703 1 -3 -1 6 2546.21 177.297 1 3 1 -5 71011.1 1249.84 1 -3 -1 5 74140.8 1261.41 1 3 2 -14 1953.95 269.561 1 3 -2 -14 2140.49 291.735 1 -3 -2 14 1784.90 256.243 1 -3 2 13 1370.39 232.217 1 3 -2 -13 1445.69 240.050 1 -3 -2 13 1677.00 238.960 1 -3 2 12 34714.9 1080.55 1 3 -2 -12 34536.2 1076.90 1 -3 -2 12 33784.6 1016.74 1 -3 2 11 3911.01 330.259 1 3 2 -11 3679.44 301.660 1 3 -2 -11 3831.42 326.398 1 -3 -2 11 3392.85 290.289 1 -3 -2 10 442.022 118.782 1 3 2 -10 385.120 110.368 1 -3 2 9 10709.5 484.203 1 3 2 -9 9836.10 434.403 1 -3 -2 9 9920.18 436.610 1 -3 -2 8 426.575 98.0255 1 -3 2 8 512.515 112.628 1 3 2 -8 429.912 102.154 1 3 2 -7 77305.7 1409.89 1 -3 -2 7 74714.9 1398.50 1 3 2 -6 2031.86 154.911 1 -3 2 6 2382.75 186.518 1 3 -2 -6 2052.59 172.578 1 3 2 -5 191941. 2897.19 1 -3 -2 5 204905. 2916.15 1 3 3 -15 293.282 146.660 1 3 3 -14 5393.81 416.189 1 3 -3 -14 5165.33 447.879 1 -3 -3 14 5302.19 415.703 1 -3 3 13 22606.1 900.010 1 3 3 -13 24308.0 856.337 1 3 -3 -13 22021.0 887.607 1 -3 -3 13 22350.2 825.944 1 -3 3 12 1030.99 200.669 1 3 3 -12 1155.76 187.795 1 3 -3 -12 1151.46 207.960 1 3 3 -11 33580.4 946.415 1 -3 3 11 32760.8 1014.04 1 3 -3 -11 32749.0 1012.17 1 3 3 -10 4638.51 308.070 1 -3 3 10 4574.09 339.697 1 -3 -3 10 4083.95 290.519 1 3 -3 -10 4062.72 322.226 1 -3 -3 9-3.66992 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1 3 6 4 18609.7 560.436 1 3 6 5 7626.10 368.866 1 3 6 6 33168.9 893.688 1 3 6 7 1310.42 183.687 1 3 6 8 2153.75 240.437 1 -3 -7 15 5.80732 85.8986 1 -3 -7 14 15.8928 90.0282 1 -3 -7 13 3543.94 295.285 1 3 -7 -12 287.495 142.036 1 -3 7 12 515.254 166.295 1 3 7 -11 2330.02 215.340 1 -3 7 11 2930.41 304.015 1 3 -7 -11 2296.53 269.132 1 -3 7 10 49.5760 100.453 1 -3 -7 10 30.0419 63.6139 1 3 7 -10-3.34018 61.3117 1 3 -7 -10-5.50469 81.4225 1 3 -7 -9 730.753 148.395 1 -3 -7 9 595.635 105.800 1 3 7 -8-16.7537 51.0575 1 3 -7 -8 17.8921 65.4978 1 -3 -7 8 55.0097 51.9941 1 -3 -7 7 6377.71 251.037 1 3 7 0 647.601 61.6472 1 3 7 1 156779. 2295.28 1 3 7 2 3974.79 199.955 1 3 7 3 72685.7 1309.97 1 3 7 4 81.8703 66.5335 1 3 7 5 71.1065 67.7618 1 3 7 7 1819.39 211.917 1 3 7 8 801.049 159.056 1 3 7 9 222.134 117.959 1 3 7 10 90.8429 109.439 1 -3 -8 15 281.673 121.038 1 -3 -8 14 14.8277 73.8355 1 -3 -8 13 98.4051 82.1143 1 3 -8 -12 8515.21 530.663 1 -3 -8 12 7691.21 396.722 1 -3 -8 11 17437.0 580.899 1 3 -8 -11 20747.0 795.777 1 -3 -8 10 110.848 69.0901 1 3 -8 -10 149.312 100.860 1 -3 -8 9 5077.28 259.290 1 3 -8 -9 5852.49 377.169 1 -3 -8 8 5486.08 244.476 1 3 8 0 28922.3 503.057 1 3 8 1 19817.8 439.712 1 3 8 2 14391.9 401.656 1 3 8 3 8332.89 324.444 1 3 8 5 2193.35 197.289 1 3 8 6 213.002 94.7813 1 3 8 7 1324.98 182.668 1 3 8 9 4376.74 352.881 1 3 8 10 1005.20 193.762 1 -3 -9 14 50.2063 75.7840 1 -3 -9 13 449.601 117.822 1 -3 -9 12 843.422 141.511 1 3 -9 -12 1063.95 203.357 1 3 -9 -11 163.797 108.466 1 -3 -9 11 255.934 86.0409 1 -3 -9 10 745.348 112.450 1 3 -9 -10 761.886 159.492 1 -3 -9 9 27525.5 656.968 1 3 -9 -9 32913.6 938.053 1 3 9 1 15120.5 357.260 1 3 9 2 436.858 73.2840 1 3 9 3 6919.28 288.853 1 3 9 4 26751.8 682.544 1 3 9 5 512.407 109.945 1 3 9 6 8857.27 415.898 1 3 9 7 196.057 99.5526 1 3 9 8 1328.45 191.863 1 3 9 9 55.9209 95.0351 1 3 -10 -11 996.129 185.372 1 3 10 3 505.950 85.9640 1 3 10 4 623.969 102.991 1 3 10 5 9222.99 390.471 1 3 10 6 10175.2 442.720 1 3 10 7 6820.23 381.260 1 3 10 8 19.4076 82.4538 1 3 10 9 459.906 131.156 1 3 11 4 1241.15 131.912 1 3 11 5 1086.37 138.402 1 3 11 6 242.433 90.5686 1 3 11 7 3493.91 270.463 1 3 11 8-18.6097 74.1174 1 3 11 9 399.519 130.799 1 4 0 -14 1019.95 202.566 1 -4 0 14 598.006 178.140 1 -4 0 13 76.5918 112.509 1 4 0 -13 134.038 111.716 1 -4 0 12 957.765 183.827 1 4 0 -12 871.077 175.281 1 -4 0 11 46.7243 90.8637 1 4 0 -11 72.6730 87.5477 1 4 0 -10 15096.9 593.607 1 -4 0 10 14434.7 583.818 1 -4 0 9 24.7867 74.3376 1 4 0 -9-8.26115 62.9034 1 -4 0 8 25722.7 732.650 1 4 0 -8 27227.1 748.290 1 4 1 -15 5629.02 458.651 1 -4 -1 14 2401.19 298.641 1 4 1 -14 2836.25 315.104 1 -4 1 14 2457.62 307.007 1 4 -1 -14 2428.04 304.679 1 -4 -1 13 3978.40 351.191 1 -4 1 13 4265.64 375.769 1 4 1 -13 4181.73 359.141 1 4 -1 -13 4225.24 372.650 1 -4 -1 12 10857.9 547.671 1 -4 1 12 11683.8 585.611 1 4 1 -12 12133.5 574.415 1 4 -1 -12 11276.3 572.488 1 -4 -1 11 3400.51 292.592 1 -4 1 11 3297.63 299.337 1 4 1 -11 3660.71 299.260 1 4 -1 -11 3291.59 295.032 1 4 -1 -10 39060.7 1043.73 1 -4 -1 10 36651.0 991.535 1 -4 1 10 38437.6 1038.97 1 4 1 -10 40657.6 1029.80 1 -4 1 9 365.581 114.949 1 4 -1 -9 313.912 102.262 1 -4 -1 9 268.860 99.0025 1 4 1 -9 411.172 108.867 1 -4 -1 8 13104.7 483.528 1 4 1 -8 13468.8 487.586 1 4 -1 -8 12783.9 497.777 1 -4 1 8 12343.5 490.374 1 4 1 -7 151207. 2436.75 1 4 2 -15 10067.4 597.030 1 -4 -2 14 6696.13 466.701 1 4 2 -14 7548.13 491.802 1 4 -2 -14 7412.65 517.942 1 -4 -2 13 1769.53 240.770 1 4 2 -13 1917.92 246.777 1 4 -2 -13 1792.30 255.005 1 -4 -2 12 7673.08 450.230 1 -4 2 12 8535.08 503.970 1 4 -2 -12 7864.41 487.407 1 -4 -2 11 65116.2 1489.60 1 4 -2 -11 69593.3 1592.60 1 -4 2 10 54528.7 1287.94 1 4 -2 -10 49792.1 1246.69 1 -4 -2 10 49544.0 1180.20 1 4 2 -10 53024.0 1207.40 1 4 2 -9 45273.1 1045.89 1 4 -2 -9 42198.8 1082.58 1 -4 -2 9 42117.9 1020.98 1 -4 -2 8 88834.6 1656.24 1 4 2 -8 95475.3 1684.98 1 4 2 -7 51270.1 1046.04 1 -4 -3 15 2327.38 293.109 1 4 3 -15 2424.19 294.899 1 4 -3 -14-30.4573 115.957 1 -4 -3 14 100.556 113.091 1 4 3 -14-6.28638 98.4061 1 -4 -3 13 12258.9 588.296 1 4 3 -13 12538.5 595.275 1 4 -3 -13 11498.8 629.288 1 -4 3 13 12923.6 662.994 1 -4 -3 12 1343.58 199.352 1 4 3 -12 1405.48 202.837 1 4 -3 -12 1697.38 238.974 1 -4 3 12 1666.54 242.294 1 4 -3 -11 16818.1 691.964 1 -4 3 11 17632.5 707.781 1 4 3 -11 16534.2 623.633 1 4 -3 -10 101304. 2031.65 1 -4 3 10 101925. 2036.30 1 4 3 -10 106379. 1936.03 1 4 -3 -9 32125.5 918.431 1 -4 -3 9 32003.0 834.740 1 -4 3 9 34381.8 944.488 1 4 3 -9 33932.5 851.734 1 -4 -3 8 86156.9 1566.35 1 4 4 -15 211.042 134.522 1 -4 -4 15 382.375 144.033 1 -4 -4 14 870.199 183.233 1 4 4 -14 1080.53 199.354 1 -4 -4 13 15150.0 647.018 1 4 4 -13 16578.0 673.019 1 4 -4 -13 15865.6 749.281 1 -4 4 13 17138.5 775.136 1 -4 4 12 1253.19 255.727 1 -4 -4 12 679.573 149.426 1 4 4 -12 1002.59 169.492 1 4 -4 -12 1002.13 217.033 1 4 -4 -11 5167.50 382.701 1 -4 -4 11 5111.23 333.690 1 -4 4 11 6003.08 411.664 1 4 4 -11 5868.36 353.463 1 4 -4 -10 16834.1 669.149 1 -4 -4 10 15820.3 570.384 1 4 4 -10 17233.6 589.622 1 4 4 -9 11387.7 441.448 1 -4 -4 9 10931.4 433.447 1 -4 -4 8 34921.5 828.116 1 4 4 -8 39259.3 860.514 1 4 4 -5 22719.9 508.438 1 4 5 -15 2110.49 267.341 1 -4 -5 15 2109.54 267.222 1 -4 -5 14 2935.50 293.563 1 4 5 -14 3410.10 314.738 1 -4 -5 13 1006.07 173.436 1 4 5 -13 789.620 162.386 1 -4 5 13 912.679 209.731 1 4 -5 -13 1005.56 204.715 1 4 5 -12 932.093 162.458 1 -4 -5 12 718.549 145.292 1 -4 5 12 1014.11 206.084 1 4 -5 -12 1098.62 201.390 1 4 -5 -11 671.418 153.422 1 4 5 -11 549.313 126.612 1 -4 -5 11 540.870 121.456 1 -4 5 11 582.595 157.970 1 4 -5 -10 32141.9 971.409 1 4 5 -10 32602.8 839.127 1 -4 -5 10 31311.1 824.569 1 4 5 -9 120.198 69.7162 1 -4 -5 9 6.32387 66.1476 1 -4 -5 8 9299.62 358.856 1 4 5 -8 8819.44 349.230 1 4 5 -7 99.5844 55.8329 1 4 5 -5 282671. 3946.39 1 4 6 -15 9126.85 518.040 1 -4 -6 15 8265.26 494.076 1 4 6 -14 2470.68 269.125 1 4 6 -13 2278.75 244.391 1 -4 -6 13 2175.10 238.440 1 4 -6 -13 2572.60 312.993 1 -4 -6 12 2117.24 222.255 1 4 -6 -12 2160.74 274.179 1 -4 -6 11 85.2870 79.0427 1 4 -6 -11 6.03445 77.8162 1 4 6 -11 38.7880 72.5746 1 -4 -6 10 159.792 78.5875 1 4 6 -10 193.881 82.0893 1 -4 -6 9 25817.3 672.102 1 4 6 -9 25630.8 670.025 1 4 6 -8 28467.8 672.718 1 4 6 -7 4434.98 212.628 1 4 6 -4 327.426 44.5000 1 -4 -7 15 791.490 173.889 1 4 7 -15 542.830 154.833 1 -4 -7 14 60.4861 94.3115 1 4 7 -14 75.6648 89.5398 1 4 7 -13 3099.54 274.465 1 -4 -7 13 3179.56 273.466 1 4 -7 -13 3965.67 382.938 1 4 7 -12 3598.34 275.191 1 -4 -7 12 3302.46 262.015 1 4 -7 -12 3737.20 352.332 1 4 7 -11 765.167 133.119 1 4 -7 -11 841.643 177.079 1 4 7 -10 5932.15 303.191 1 -4 -7 10 5523.02 295.431 1 4 7 -9 59685.8 1155.69 1 -4 -7 9 61010.8 1163.30 1 4 7 -7 1554.95 121.327 1 4 7 -6 633.337 71.6814 1 4 7 -5 1980.44 96.6579 1 4 7 -1 12538.8 285.177 1 4 7 0 30704.0 595.695 1 4 7 1 10493.8 328.434 1 4 7 2 6839.92 285.122 1 4 7 3 25513.7 659.365 1 4 7 4 6165.89 318.163 1 4 7 5 84724.3 1637.22 1 -4 -8 15 246.738 114.349 1 -4 -8 14 3004.71 268.865 1 -4 -8 13 662.836 143.757 1 -4 -8 12 161.980 89.5622 1 4 8 -12 354.385 105.860 1 4 8 -11 4706.72 278.471 1 -4 -8 11 4325.46 267.533 1 4 8 -10 4127.23 242.332 1 -4 -8 10 3559.30 226.736 1 4 8 -9 5804.43 266.736 1 4 8 2 24754.6 594.707 1 4 8 3 88230.3 1552.00 1 4 8 4 185.669 76.2196 1 4 8 5 18.8687 66.0464 1 4 8 6 3492.45 273.356 1 -4 -9 14 1894.19 210.645 1 -4 -9 13 1302.34 171.001 1 -4 -9 12 1338.08 161.120 1 -4 -9 11 658.767 112.382 1 4 9 0 412.531 53.8813 1 4 9 1 15314.9 388.559 1 4 9 2 4637.86 222.786 1 4 9 4 47.0643 63.6371 1 4 9 7 165.010 100.113 1 4 10 1 3841.36 167.944 1 4 10 2 5189.89 228.382 1 4 10 3 3888.86 220.167 1 4 10 5-48.9399 69.3745 1 4 10 6 36.0931 72.6518 1 4 10 7 1737.87 205.723 1 4 11 3 1010.22 114.120 1 4 11 4 712.596 113.575 1 4 11 5 148.849 77.0741 1 4 11 6 76.2454 78.1412 1 4 11 7 2144.70 221.126 1 5 0 -15-53.0929 118.731 1 5 0 -14 33103.7 1091.67 1 -5 0 14 29545.4 1044.65 1 5 0 -13 75.5405 99.4174 1 -5 0 13-44.0704 112.522 1 -5 0 12 3849.66 330.282 1 5 0 -12 3918.31 331.370 1 5 0 -11 56.8019 85.7364 1 -5 0 11-61.9744 97.2297 1 5 0 -10 23163.0 761.461 1 -5 0 10 25333.5 791.591 1 -5 -1 15 2494.48 321.551 1 5 1 -14 23582.9 896.378 1 -5 -1 14 22172.6 878.071 1 -5 1 14 22865.1 913.736 1 -5 1 13 182.324 130.663 1 5 1 -13 121.295 105.399 1 -5 -1 13 169.828 120.379 1 5 -1 -13 117.203 108.980 1 5 -1 -12 26496.6 903.064 1 -5 -1 12 25609.0 865.563 1 -5 1 12 25165.1 884.898 1 5 1 -12 26826.1 880.545 1 5 1 -11 20614.4 723.076 1 5 -1 -11 18500.7 714.384 1 -5 -1 11 19216.7 703.183 1 -5 1 11 20123.4 742.220 1 5 1 -10 35.6245 75.1072 1 -5 -1 10 124.694 95.9157 1 5 1 -9 5900.90 336.199 1 5 2 -15 77.3066 113.879 1 -5 2 14 257.631 149.327 1 5 2 -14 185.791 124.330 1 5 -2 -14 375.358 148.513 1 5 2 -13 24498.0 858.847 1 -5 -2 13 22360.7 828.323 1 5 -2 -13 25220.4 926.686 1 5 -2 -12 6014.04 421.798 1 5 2 -12 5702.33 383.962 1 -5 -2 12 5328.54 372.418 1 5 -2 -11 18801.1 724.970 1 -5 -2 11 18184.1 667.074 1 -5 -2 10 53647.0 1225.48 1 5 2 -9 99651.7 1833.99 1 5 3 -15 651.998 175.296 1 -5 -3 15 766.157 188.841 1 -5 3 14 4523.20 417.757 1 5 3 -14 4252.15 359.762 1 -5 -3 14 4061.65 358.569 1 5 3 -13 13243.7 609.467 1 -5 -3 13 13329.0 610.423 1 5 -3 -12 1601.05 232.644 1 5 3 -12 1653.05 210.814 1 -5 3 12 1790.03 247.812 1 -5 -3 12 1637.53 212.063 1 -5 -3 11 18837.3 670.459 1 5 3 -11 20379.0 692.061 1 5 3 -10 6548.10 359.173 1 5 3 -9 11486.1 456.363 1 5 3 -8 236665. 3590.52 1 5 4 -15 2098.72 266.152 1 -5 -4 15 1656.60 245.402 1 5 4 -14 2285.78 265.094 1 5 -4 -14 2174.80 295.292 1 -5 -4 14 1988.11 249.148 1 -5 4 13 8504.00 539.591 1 5 4 -13 7251.92 434.012 1 -5 -4 13 7302.15 437.512 1 5 -4 -13 7069.42 495.236 1 5 4 -12 157.418 96.2589 1 -5 -4 12 205.066 104.655 1 -5 -4 11 7378.04 395.278 1 5 4 -11 7089.29 387.305 1 -5 -4 10 5229.88 313.130 1 5 4 -10 5447.80 318.606 1 5 4 -9 27367.9 731.533 1 5 4 -7 21933.3 573.786 1 -5 -5 15 3723.04 339.760 1 5 5 -14 3146.10 297.579 1 -5 -5 14 2510.54 271.494 1 5 5 -13 13244.0 572.411 1 -5 -5 13 12038.1 552.531 1 -5 -5 12 148.501 99.6299 1 5 5 -12 63.0292 79.9219 1 -5 -5 11 8701.54 414.527 1 5 5 -11 8177.91 403.072 1 5 5 -10 8550.15 388.954 1 5 5 -9 358.357 91.1463 1 5 5 -8 44801.7 937.527 1 5 5 -7 2531.80 170.734 1 5 6 -16 491.229 159.434 1 -5 -6 15 142.337 111.735 1 5 6 -15 102.540 109.228 1 5 6 -14 31.1378 92.1153 1 -5 -6 13 21795.4 739.851 1 5 6 -13 21990.7 739.873 1 -5 -6 12 12705.1 522.631 1 -5 -6 11 187.528 92.8617 1 5 6 -10 2968.25 224.732 1 5 6 -9 8419.22 349.394 1 5 6 -8 252.624 72.9937 1 5 6 -7 196.150 60.6754 1 5 6 -6 1476.96 114.005 1 5 7 -15 143.550 108.417 1 -5 -7 15 154.064 100.035 1 5 7 -14 464.722 131.400 1 -5 -7 14 493.442 135.535 1 -5 -7 13 100.515 93.6911 1 5 7 -13 166.178 100.224 1 -5 -7 12 563.296 125.094 1 5 7 -12 485.451 119.998 1 5 7 -11 7696.58 365.035 1 5 7 -10 8599.22 363.009 1 5 7 -9 28928.2 690.772 1 5 7 -5 23130.2 455.136 1 -5 -8 16 112.554 95.8031 1 5 8 -15 978.344 176.788 1 -5 -8 15 952.906 172.396 1 -5 -8 14 111.665 95.7524 1 5 8 -14 116.237 96.2945 1 -5 -8 13 470.850 123.557 1 5 8 -13 362.528 116.883 1 5 8 -12 10804.5 444.475 1 5 8 -11 11259.5 428.271 1 5 8 -10 209.729 74.7739 1 5 8 -9 401.956 81.7086 1 5 8 -8 3165.34 173.119 1 5 8 -7 6647.06 227.121 1 5 8 -6 5470.16 176.962 1 5 8 -5 40672.9 636.677 1 5 9 -1 11039.5 264.613 1 5 9 0 9862.22 288.745 1 5 9 2 10328.9 364.627 1 5 9 3 132.798 69.0393 1 5 10 2 1796.99 146.415 1 5 10 4 450.466 103.047 1 5 11 2 2661.62 167.818 1 5 11 3 17.8827 52.9025 1 6 0 -15 60.0264 116.404 1 -6 0 14 14353.1 701.251 1 6 0 -14 14614.7 700.251 1 6 0 -13 112.957 96.4746 1 -6 -1 15 101.049 125.423 1 -6 1 14 1622.18 250.665 1 -6 -1 14 1274.47 229.872 1 6 -1 -14 1501.16 239.352 1 6 1 -13 7041.80 453.769 1 6 1 -12 636.777 146.843 1 -6 -2 15 2046.83 284.286 1 6 2 -15 2503.77 299.059 1 6 2 -14 88.5483 101.632 1 6 2 -13 10313.3 541.430 1 6 2 -12 15.7333 79.1094 1 6 2 -11 4748.76 329.971 1 6 3 -15 1253.41 221.150 1 -6 -3 15 1602.55 248.251 1 6 3 -14 3159.78 312.655 1 -6 -3 14 3328.10 320.397 1 6 3 -13 38.4580 87.5242 1 -6 -3 13-21.9726 96.1380 1 6 3 -12 2917.27 270.907 1 6 3 -11 23460.7 753.320 1 6 3 -10 44.6662 64.6909 1 6 4 -15 219.108 127.661 1 -6 -4 15 150.187 124.208 1 6 4 -14 6280.92 419.655 1 -6 -4 14 5804.69 406.033 1 6 4 -13 15150.6 629.199 1 6 4 -11 233.891 96.2697 1 6 4 -10 13137.2 505.730 1 6 5 -16-6.43872 100.790 1 -6 -5 15 2875.40 299.317 1 6 5 -14 4067.66 330.855 1 -6 -5 14 3926.02 327.844 1 6 5 -13 117.690 92.3327 1 6 5 -12 15842.4 601.200 1 6 5 -11 107332. 1966.00 1 6 5 -10 2421.64 206.575 1 -6 -6 16 259.287 126.162 1 6 6 -16 120.669 113.617 1 6 6 -15 1804.73 236.125 1 -6 -6 15 1609.86 225.219 1 6 6 -14 6260.09 395.925 1 6 6 -13 82.5196 84.1572 1 6 6 -12 86.7738 81.0921 1 6 6 -10 9205.49 389.378 1 6 6 -9 27003.3 686.618 1 6 6 -8 48994.0 979.274 1 6 7 -16 50.4833 90.8903 1 6 7 -15 51.4597 90.7055 1 6 7 -14-51.6068 84.4246 1 6 7 -13 259.030 103.645 1 6 7 -12 91.5010 77.7416 1 6 7 -11 2492.49 207.085 1 6 7 -9 1334.59 136.908 1 6 7 -7 19063.3 473.409 1 6 8 -15 42.6217 85.7932 1 6 8 -14 495.534 127.638 1 6 8 -13 264.322 98.9800 1 6 8 -12 1804.63 183.600 1 6 8 -11 728.593 118.465 1 6 8 -10 5251.85 264.872 1 6 8 -9 9272.13 332.229 1 6 8 -8 3245.84 176.349 1 6 8 -7 17981.4 425.618 1 6 8 -6 19844.5 425.184 1 6 9 -12 3512.08 235.713 1 6 9 -11 1327.67 141.853 1 6 9 -10 2197.57 162.277 1 6 9 -9 20081.8 491.220 1 6 9 -8 11876.6 323.547 1 6 9 -7 449.414 56.6271 1 6 9 -6 9296.89 215.018 1 6 10 -2 78.8772 23.2983 1 6 10 -1 9.47646 31.0481 1 7 2 -15 5863.70 442.378 1 7 3 -15 313.467 132.510 1 7 3 -14 13837.6 639.901 1 7 4 -16 926.864 195.560 1 7 4 -15-6.17992 87.6773 1 7 4 -14 12598.6 595.394 1 7 4 -13 2401.26 252.203 1 7 5 -16 1282.41 212.924 1 7 5 -15 87.1923 99.5355 1 7 5 -13 7594.15 427.644 1 7 5 -12 5434.11 343.296 1 7 6 -16 94.4116 104.743 1 7 6 -15 412.588 138.259 1 7 6 -14 2182.98 241.621 1 7 6 -13 534.846 128.453 1 7 6 -12 3893.63 283.330 1 7 6 -11 797.912 131.016 1 7 7 -16 92.9322 96.3622 1 7 7 -15 3413.25 299.108 1 7 7 -14 1493.94 193.307 1 7 7 -13 1420.78 184.095 1 7 7 -12 8576.44 401.924 1 7 7 -11 3062.40 227.878 1 7 7 -10 2127.32 180.838 1 7 8 -14 168.013 90.0601 1 7 8 -13 619.907 123.256 1 7 8 -12 61.4641 65.8592 1 7 8 -11 79.0012 65.7554 1 7 8 -10 6294.18 290.908 1 7 8 -9 1666.50 142.065 1 7 8 -8 50.8969 47.2359 1 7 9 -11 254.915 77.2388 1 7 9 -10 6706.27 280.286 1 7 9 -8 110.673 46.2040 1 7 9 -7 22090.6 466.112 1 0 0 0 0.00 0.00 0 TITL csi4_0108 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.41077 9.788465 8.688930 10.659987 90.0000 115.6074 90.0000 ZERR 4.00 0.002393 0.000291 0.000690 0.0000 0.0171 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC I Cs UNIT 16.00 4.00 TREF HKLF 4 END ; _shelx_hkl_checksum 12994 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.397 _oxdiff_exptl_absorpt_empirical_full_min 0.833 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 0.38551(12) 0.71304(5) 0.39475(4) 0.0382(5) Uani 1 1 d . . . . . Cs1 Cs 0.77861(12) 0.87804(5) 0.69228(4) 0.0409(5) Uani 1 1 d . . . . . I1 I 0.56253(14) 0.90873(6) 0.31262(5) 0.0415(5) Uani 1 1 d . . . . . I3 I 0.17396(13) 0.50523(5) 0.45220(5) 0.0406(5) Uani 1 1 d . . . . . I4 I 1.05135(12) 0.64705(5) 0.99782(5) 0.0398(5) 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 0.0470(14) 0.0360(3) 0.0309(2) -0.00179(12) 0.0162(4) 0.0029(3) Cs1 0.0460(15) 0.0423(3) 0.0318(2) 0.00289(12) 0.0145(4) 0.0041(2) I1 0.0450(16) 0.0459(3) 0.0344(2) 0.00239(15) 0.0181(5) -0.0018(3) I3 0.0449(14) 0.0358(3) 0.0416(3) 0.00317(14) 0.0193(5) -0.0009(3) I4 0.0407(15) 0.0384(3) 0.0374(3) 0.00227(14) 0.0141(5) 0.0050(3) 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(2) 3_676 . ? I1 I2 Cs1 67.48(3) . 3_676 ? I1 I2 Cs1 61.74(3) . . ? I1 I2 I3 174.25(3) . . ? I3 I2 Cs1 123.99(2) . . ? I3 I2 Cs1 110.60(4) . 3_676 ? I2 Cs1 I2 88.95(2) 3_676 . ? I2 Cs1 Cs1 43.036(18) . 3_676 ? I2 Cs1 Cs1 45.914(15) 3_676 3_676 ? I2 Cs1 I4 63.19(2) 3_676 2_756 ? I2 Cs1 I4 103.08(2) 3_676 4_575 ? I1 Cs1 I2 63.66(2) 4_576 . ? I1 Cs1 I2 68.26(3) 3_676 . ? I1 Cs1 I2 71.688(16) . 3_676 ? I1 Cs1 I2 42.55(2) . . ? I1 Cs1 I2 43.350(19) 3_676 3_676 ? I1 Cs1 I2 116.64(3) 4_576 3_676 ? I1 Cs1 Cs1 41.95(2) . 3_676 ? I1 Cs1 Cs1 89.27(3) 4_576 3_676 ? I1 Cs1 Cs1 40.319(17) 3_676 3_676 ? I1 Cs1 I1 73.30(2) 3_676 4_576 ? I1 Cs1 I1 106.11(3) . 4_576 ? I1 Cs1 I1 82.27(3) . 3_676 ? I1 Cs1 I3 147.72(3) . 2_656 ? I1 Cs1 I3 134.73(3) . 4_676 ? I1 Cs1 I3 74.279(16) . 3_666 ? I1 Cs1 I4 63.71(2) . 2_756 ? I1 Cs1 I4 142.432(18) 3_676 4_575 ? I1 Cs1 I4 68.39(3) . 4_575 ? I1 Cs1 I4 105.67(2) 3_676 2_756 ? I1 Cs1 I4 147.57(2) . . ? I1 Cs1 I4 169.68(2) 4_576 2_756 ? I1 Cs1 I4 136.152(18) 4_576 4_575 ? I3 Cs1 I2 123.56(4) 2_656 . ? I3 Cs1 I2 96.72(2) 4_676 3_676 ? I3 Cs1 I2 80.160(17) 2_656 3_676 ? I3 Cs1 I2 172.23(3) 4_676 . ? I3 Cs1 I2 145.879(17) 3_666 3_676 ? I3 Cs1 I2 67.12(2) 3_666 . ? I3 Cs1 Cs1 106.29(3) 2_656 3_676 ? I3 Cs1 Cs1 142.35(2) 4_676 3_676 ? I3 Cs1 Cs1 106.60(2) 3_666 3_676 ? I3 Cs1 I1 72.581(19) 2_656 4_576 ? I3 Cs1 I1 66.26(3) 2_656 3_676 ? I3 Cs1 I1 75.30(2) 3_666 4_576 ? I3 Cs1 I1 119.49(2) 4_676 3_676 ? I3 Cs1 I1 133.30(4) 3_666 3_676 ? I3 Cs1 I1 117.75(2) 4_676 4_576 ? I3 Cs1 I3 133.051(15) 2_656 3_666 ? I3 Cs1 I3 62.95(3) 2_656 4_676 ? I3 Cs1 I3 105.47(3) 3_666 4_676 ? I3 Cs1 I4 116.75(2) 2_656 2_756 ? I3 Cs1 I4 72.37(3) 4_676 4_575 ? I3 Cs1 I4 71.96(3) 4_676 2_756 ? I3 Cs1 I4 99.26(2) 3_666 2_756 ? I3 Cs1 I4 61.170(19) 3_666 4_575 ? I3 Cs1 I4 135.22(4) 2_656 4_575 ? I4 Cs1 I2 106.230(19) 2_756 . ? I4 Cs1 I2 124.49(2) . . ? I4 Cs1 I2 101.22(2) 4_575 . ? I4 Cs1 I2 139.966(16) . 3_676 ? I4 Cs1 Cs1 158.35(3) . 3_676 ? I4 Cs1 Cs1 83.86(2) 2_756 3_676 ? I4 Cs1 Cs1 107.12(2) 4_575 3_676 ? I4 Cs1 I1 124.11(2) . 3_676 ? I4 Cs1 I1 69.64(3) . 4_576 ? I4 Cs1 I3 52.74(2) . 4_676 ? I4 Cs1 I3 63.616(19) . 2_656 ? I4 Cs1 I3 73.596(18) . 3_666 ? I4 Cs1 I4 92.08(3) . 4_575 ? I4 Cs1 I4 40.559(19) 2_756 4_575 ? I4 Cs1 I4 117.70(3) . 2_756 ? I2 I1 Cs1 102.35(2) . 4_575 ? I2 I1 Cs1 75.71(2) . . ? I2 I1 Cs1 69.17(3) . 3_676 ? Cs1 I1 Cs1 100.56(3) . 4_575 ? Cs1 I1 Cs1 97.73(3) . 3_676 ? Cs1 I1 Cs1 157.20(3) 3_676 4_575 ? I2 I3 Cs1 105.41(3) . 4_475 ? I2 I3 Cs1 125.71(3) . 2_646 ? I2 I3 Cs1 103.27(3) . 3_666 ? Cs1 I3 Cs1 99.640(12) 2_646 3_666 ? Cs1 I3 Cs1 101.77(2) 3_666 4_475 ? Cs1 I3 Cs1 117.05(3) 2_646 4_475 ? Cs1 I4 Cs1 139.440(19) 2_746 4_576 ? Cs1 I4 Cs1 95.38(4) . 4_576 ? Cs1 I4 Cs1 99.882(19) . 2_746 ? I4 I4 Cs1 67.26(4) 3_767 4_576 ? I4 I4 Cs1 112.38(5) 3_767 . ? I4 I4 Cs1 72.18(3) 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 3.8442(8) 3_676 ? I2 Cs1 4.0462(16) . ? I2 I1 2.8235(12) . ? I2 I3 3.0032(12) . ? Cs1 Cs1 5.632(2) 3_676 ? Cs1 I1 3.7995(17) 3_676 ? Cs1 I1 3.6776(9) . ? Cs1 I1 3.8305(12) 4_576 ? Cs1 I3 3.7965(17) 4_676 ? Cs1 I3 3.7787(6) 2_656 ? Cs1 I3 3.7810(7) 3_666 ? Cs1 I4 4.0319(15) 4_575 ? Cs1 I4 3.7746(11) . ? Cs1 I4 3.9058(10) 2_756 ? I4 I4 2.7538(13) 3_767 ? _cod_database_fobs_code 2022879