#------------------------------------------------------------------------------ #$Date: 2017-06-20 01:47:35 +0300 (Tue, 20 Jun 2017) $ #$Revision: 197944 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/12/62/4126230.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4126230 loop_ _publ_author_name 'Goettel, James T.' 'Haensch, Veit' 'Schrobilgen, Gary J.' _publ_section_title ; Stable Chloro- and Bromoxenate Cage Anions; [X3(XeO3)3](3-) and [X4(XeO3)4](4-) (X = Cl or Br). ; _journal_name_full 'Journal of the American Chemical Society' _journal_paper_doi 10.1021/jacs.7b04067 _journal_year 2017 _chemical_formula_sum 'C16 H48 Br4 N4 O12 Xe4' _chemical_formula_weight 1333.42 _chemical_properties_physical ', Heat-sensitive,Shock sensitive energetic material.' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2014/6 _audit_update_record ; 2017-03-25 deposited with the CCDC. 2017-03-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.1090(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.3724(6) _cell_length_b 11.6016(7) _cell_length_c 18.1066(11) _cell_measurement_reflns_used 8841 _cell_measurement_temperature 113(2) _cell_measurement_theta_max 39.24 _cell_measurement_theta_min 9.25 _cell_volume 1938.3(2) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 113(2) _diffrn_measured_fraction_theta_full 0.943 _diffrn_measured_fraction_theta_max 0.944 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0244 _diffrn_reflns_av_unetI/netI 0.0317 _diffrn_reflns_Laue_measured_fraction_full 0.943 _diffrn_reflns_Laue_measured_fraction_max 0.944 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 28875 _diffrn_reflns_point_group_measured_fraction_full 0.943 _diffrn_reflns_point_group_measured_fraction_max 0.944 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 39.265 _diffrn_reflns_theta_min 9.168 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 7.640 _exptl_absorpt_correction_T_max 0.5176 _exptl_absorpt_correction_T_min 0.1864 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Apex2 v2.0-2 (Bruker, 2005)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 2.285 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 1248 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN' _exptl_crystal_size_max 0.337 _exptl_crystal_size_mid 0.246 _exptl_crystal_size_min 0.110 _refine_diff_density_max 1.745 _refine_diff_density_min -0.969 _refine_diff_density_rms 0.147 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.987 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 277 _refine_ls_number_reflns 10837 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.987 _refine_ls_R_factor_all 0.0376 _refine_ls_R_factor_gt 0.0254 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0526 _refine_ls_wR_factor_ref 0.0553 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8850 _reflns_number_total 10837 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja7b04067_si_002.cif _cod_data_source_block JG92_0m_a _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_database_code 4126230 _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. ; _shelx_estimated_absorpt_t_min 0.183 _shelx_estimated_absorpt_t_max 0.487 _exptl_absorpt_special_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0428 before and 0.0343 after correction. The Ratio of minimum to maximum transmission is 0.3601. The \l/2 correction factor is 0.00150. ; _shelxl_version_number 2014/6 _shelx_res_file ; TITL JG92_0m_a.res in P2(1)/n CELL 0.71073 9.3724 11.6016 18.1066 90.000 100.109 90.000 ZERR 2.000 0.0006 0.0007 0.0011 0.000 0.001 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O Br Xe UNIT 32 96 8 24 8 8 L.S. 10 BOND $H EQIV $1 1-x, 1-y, 1-z BIND Xe1 O4_$1 BIND Xe2 Br1_$1 BIND Xe2_$1 Br1 BIND Br2 Xe1 FMAP 2 ACTA PLAN 5 SIZE 0.11 0.246 0.337 TEMP -160 WGHT 0.028200 FVAR 0.24376 XE2 6 0.546210 0.477262 0.631319 11.00000 0.01357 0.01099 = 0.00848 0.00001 0.00232 -0.00099 XE1 6 0.726691 0.750205 0.475896 11.00000 0.01557 0.01103 = 0.01140 0.00043 0.00316 -0.00296 BR1 5 0.721136 0.482555 0.499790 11.00000 0.01460 0.01307 = 0.01211 0.00045 0.00349 0.00023 BR2 5 0.566080 0.741634 0.618667 11.00000 0.02083 0.01316 = 0.01695 -0.00117 0.00531 -0.00151 O4 4 0.521476 0.326276 0.610321 11.00000 0.01905 0.01105 = 0.01600 -0.00006 0.00185 -0.00151 O5 4 0.715052 0.469965 0.693116 11.00000 0.01727 0.02051 = 0.01420 0.00053 -0.00378 -0.00059 O3 4 0.663108 0.893271 0.458177 11.00000 0.03371 0.01207 = 0.02032 0.00242 0.00427 0.00152 O2 4 0.889684 0.773467 0.540249 11.00000 0.01904 0.02400 = 0.02029 -0.00024 -0.00071 -0.00692 O1 4 0.799323 0.723711 0.393303 11.00000 0.02630 0.02277 = 0.01572 -0.00075 0.00976 -0.00385 O6 4 0.428951 0.492047 0.697791 11.00000 0.02409 0.02294 = 0.01518 -0.00096 0.01074 -0.00003 N2 3 0.830982 0.116509 0.603640 11.00000 0.01634 0.01151 = 0.01555 -0.00032 0.00419 -0.00016 N1 3 0.918913 0.377839 0.291965 11.00000 0.01489 0.02033 = 0.01256 -0.00262 0.00232 -0.00082 C7 1 0.703239 0.052434 0.622354 11.00000 0.02163 0.02177 = 0.01794 0.00016 0.00765 -0.00497 C6 1 0.956657 0.036268 0.608124 11.00000 0.02257 0.01643 = 0.02527 -0.00147 0.00635 0.00319 C4 1 0.953210 0.451503 0.360376 11.00000 0.02329 0.02767 = 0.01540 -0.00738 0.00304 0.00411 C3 1 0.871149 0.454132 0.226015 11.00000 0.03119 0.03344 = 0.01391 0.00269 0.00071 0.00427 C5 1 0.791622 0.164334 0.525705 11.00000 0.02724 0.02333 = 0.01866 0.00760 0.00569 -0.00067 C1 1 1.051470 0.311146 0.281458 11.00000 0.02009 0.02463 = 0.01815 -0.00542 0.00635 0.00135 C2 1 0.800814 0.294474 0.300327 11.00000 0.02138 0.02636 = 0.04507 -0.00257 0.01170 -0.00570 C8 1 0.871566 0.212581 0.658470 11.00000 0.02473 0.01903 = 0.02654 -0.00895 0.00475 -0.00083 H7C 2 0.630310 0.100311 0.617382 11.00000 0.01235 H7A 2 0.734518 0.020134 0.672968 11.00000 0.02670 H7B 2 0.679148 -0.003092 0.587372 11.00000 0.02948 H1A 2 1.087126 0.271179 0.330828 11.00000 0.01218 H1B 2 1.125308 0.366543 0.279477 11.00000 0.01499 H4A 2 0.976938 0.405454 0.397042 11.00000 0.02583 H4B 2 1.032639 0.498980 0.354132 11.00000 0.02260 H3A 2 0.779888 0.492254 0.233599 11.00000 0.01631 H5A 2 0.702099 0.211767 0.522119 11.00000 0.02316 H8A 2 0.891686 0.177169 0.709061 11.00000 0.01924 H8B 2 0.798321 0.261840 0.656923 11.00000 0.04372 H1C 2 1.033877 0.266781 0.245856 11.00000 0.05964 H4C 2 0.877984 0.492801 0.364232 11.00000 0.03023 H2A 2 0.779159 0.248210 0.248509 11.00000 0.04171 H6B 2 0.920015 -0.023584 0.576573 11.00000 0.04326 H6A 2 0.973100 0.001765 0.655161 11.00000 0.03824 H6C 2 1.032348 0.080462 0.595948 11.00000 0.02293 H5C 2 0.776541 0.105504 0.494348 11.00000 0.02211 H5B 2 0.875525 0.205036 0.513455 11.00000 0.03937 H8C 2 0.954771 0.249049 0.649735 11.00000 0.02981 H3B 2 0.860010 0.412517 0.185315 11.00000 0.04581 H3C 2 0.943422 0.508635 0.226511 11.00000 0.03975 H2B 2 0.723391 0.334707 0.307657 11.00000 0.03261 H2C 2 0.854028 0.243570 0.338578 11.00000 0.04085 HKLF 4 REM JG92_0m_a.res in P2(1)/n REM R1 = 0.0254 for 8850 Fo > 4sig(Fo) and 0.0376 for all 10837 data REM 277 parameters refined using 0 restraints END WGHT 0.0281 0.0000 REM Highest difference peak 1.745, deepest hole -0.969, 1-sigma level 0.147 Q1 1 0.6196 0.4796 0.6389 11.00000 0.05 1.74 Q2 1 0.6526 0.7503 0.4748 11.00000 0.05 1.61 Q3 1 0.8003 0.7571 0.4828 11.00000 0.05 1.49 Q4 1 0.5438 0.4227 0.6303 11.00000 0.05 1.44 Q5 1 0.7142 0.8007 0.4784 11.00000 0.05 1.43 ; _shelx_res_checksum 90886 _shelx_hkl_file ; -6 0 0 2317.57 43.60 -6 0 0 2316.07 43.60 -7 0 0 -2.00 1.90 -7 0 0 3.80 1.80 -8 0 0 706.43 14.80 -8 0 0 712.73 15.10 -9 0 0 -2.00 2.70 -9 0 0 1.80 2.20 -10 0 0 480.05 11.50 5 -1 0 563.94 11.80 -5 -1 0 581.54 11.70 -5 1 0 566.84 12.40 6 -1 0 678.73 13.60 -6 -1 0 674.63 13.80 -6 1 0 684.33 13.70 -6 1 0 665.33 13.70 -7 -1 0 1051.69 20.50 -7 -1 0 1028.00 20.40 7 -1 0 1008.60 20.30 -7 1 0 1031.40 20.30 -7 1 0 1016.70 20.40 -8 -1 0 588.44 12.80 -8 -1 0 604.44 13.10 -8 1 0 576.84 12.90 -8 1 0 592.64 12.60 -9 -1 0 25.80 2.90 -9 1 0 25.00 3.20 -9 1 0 27.70 2.80 -10 -1 0 23.10 3.20 -10 1 0 33.00 5.40 -10 1 0 29.80 3.70 -11 -1 0 696.83 15.80 -4 2 0 56.09 3.10 5 -2 0 166.88 4.30 -5 -2 0 150.38 4.30 -5 2 0 150.18 4.30 6 -2 0 283.97 6.90 -6 -2 0 304.77 7.00 -6 2 0 289.87 8.00 -6 2 0 287.67 6.90 -6 2 0 292.67 6.80 -7 -2 0 26.20 2.60 -7 -2 0 25.80 2.30 7 -2 0 21.40 2.20 -7 2 0 20.90 2.30 -7 2 0 19.00 3.10 -7 2 0 27.20 2.20 8 -2 0 160.78 5.20 -8 -2 0 156.58 5.20 -8 2 0 156.88 5.30 -8 2 0 160.48 5.20 -9 -2 0 16.90 2.70 -9 2 0 21.00 2.70 -9 2 0 17.40 2.90 -10 -2 0 118.29 5.70 -10 2 0 115.59 6.20 -11 -2 0 5.50 3.30 4 -3 0 38.10 2.20 -4 -3 0 37.40 2.10 -4 3 0 40.30 2.70 -5 -3 0 419.26 9.10 5 -3 0 423.06 9.00 -5 3 0 413.56 9.90 -6 -3 0 2622.44 48.80 6 -3 0 2571.94 48.70 -6 3 0 2549.84 48.80 -6 3 0 2590.14 49.80 -6 3 0 2594.74 48.60 7 -3 0 1018.20 20.60 -7 -3 0 1018.30 22.30 -7 -3 0 1051.39 20.70 -7 3 0 1013.90 21.90 -7 3 0 1023.30 20.70 -7 3 0 1072.79 20.50 8 -3 0 578.64 12.90 -8 -3 0 600.64 13.00 -8 3 0 592.84 13.00 -8 3 0 575.94 14.50 -8 3 0 601.74 12.70 9 -3 0 31.30 3.10 -9 -3 0 33.70 3.20 -9 3 0 28.80 3.20 -10 -3 0 272.77 8.20 -10 3 0 270.77 8.60 -11 -3 0 556.44 13.50 -11 3 0 553.34 14.10 -12 -3 0 621.64 15.20 3 -4 0 161.48 4.20 -3 4 0 161.18 4.80 4 -4 0 3204.58 59.79 -4 -4 0 3175.58 59.89 -4 4 0 3244.98 60.59 5 -4 0 608.04 12.50 -5 -4 0 605.04 12.60 -5 4 0 600.84 13.40 6 -4 0 2369.56 44.30 -6 -4 0 2318.27 44.40 -6 4 0 2292.77 45.30 -6 4 0 2365.86 44.30 7 -4 0 97.29 4.20 -7 -4 0 94.19 4.30 -7 4 0 97.09 4.30 -7 4 0 95.79 5.50 -7 4 0 104.79 4.30 8 -4 0 243.48 7.00 -8 -4 0 254.17 7.10 -8 4 0 250.97 8.70 -8 4 0 292.87 9.70 -8 4 0 224.98 6.90 -9 -4 0 17.40 3.00 9 -4 0 18.10 3.00 -9 4 0 17.60 4.10 -9 4 0 24.50 3.20 10 -4 0 300.27 8.90 -10 -4 0 310.27 8.80 -10 4 0 314.17 9.30 -11 -4 0 11.10 3.60 -11 4 0 14.20 4.10 -12 -4 0 412.56 11.50 -12 4 0 416.76 12.70 -3 -5 0 108.39 3.60 3 -5 0 107.39 3.40 -4 -5 0 0.50 1.40 4 -5 0 2.70 1.50 -4 5 0 2.60 1.80 5 -5 0 35.30 2.30 -5 -5 0 31.40 2.30 -5 5 0 39.70 3.10 -5 5 0 38.40 2.90 -6 -5 0 7.40 2.00 6 -5 0 8.60 2.00 -6 5 0 9.50 2.30 -6 5 0 17.60 3.00 7 -5 0 522.25 11.70 -7 -5 0 525.55 11.80 -7 5 0 523.05 11.80 -7 5 0 535.75 11.70 -7 5 0 517.85 13.10 8 -5 0 305.47 8.30 -8 -5 0 313.67 8.30 -8 5 0 326.77 10.10 -8 5 0 309.07 8.40 -9 -5 0 7.20 2.90 9 -5 0 8.40 2.80 -9 5 0 7.80 2.90 -9 5 0 9.60 4.10 10 -5 0 3.00 3.20 -10 -5 0 9.70 3.20 -10 5 0 10.40 3.50 11 -5 0 379.46 11.00 -11 -5 0 377.06 10.60 -11 5 0 383.16 11.20 -12 -5 0 157.68 8.10 -12 5 0 165.78 9.20 -13 -5 0 -3.70 4.50 0 -6 0 173.98 4.60 -1 -6 0 360.76 8.00 1 -6 0 376.36 7.90 2 -6 0 878.61 17.00 -2 -6 0 856.31 17.20 -3 -6 0 1.80 1.50 3 -6 0 2.10 1.30 -4 -6 0 11.40 1.80 4 -6 0 9.70 1.70 -4 6 0 5.80 2.10 -4 6 0 12.20 2.40 -5 -6 0 429.26 9.70 5 -6 0 416.36 9.50 -5 6 0 441.16 10.70 -5 6 0 407.16 10.10 -6 -6 0 301.57 7.70 6 -6 0 290.17 7.50 -6 6 0 289.97 8.00 -6 6 0 291.47 8.50 -7 -6 0 140.59 5.40 7 -6 0 153.88 5.40 -7 6 0 129.39 6.60 -8 -6 0 29.50 3.10 8 -6 0 35.80 3.30 -8 6 0 33.90 3.30 -8 6 0 28.60 4.40 9 -6 0 71.59 4.50 -9 -6 0 78.19 4.60 -9 6 0 72.69 4.60 -9 6 0 71.99 5.80 -10 -6 0 9.90 3.50 10 -6 0 9.30 3.40 -10 6 0 15.40 3.70 -10 6 0 6.30 4.80 -11 -6 0 45.60 4.60 11 -6 0 47.20 5.00 -11 6 0 45.50 5.20 -12 -6 0 147.09 7.80 -12 6 0 143.59 7.80 -13 -6 0 56.49 5.90 -13 6 0 59.39 7.10 0 -7 0 1.40 1.30 0 -7 0 16.10 1.90 1 -7 0 288.97 6.70 1 -7 0 290.27 7.00 -1 -7 0 291.27 7.00 -1 -7 0 309.37 6.60 -2 -7 0 2166.78 39.90 2 -7 0 2112.09 40.10 2 -7 0 2080.29 40.30 -2 -7 0 2137.99 40.40 -2 7 0 2115.89 40.30 3 -7 0 1.80 1.80 -3 -7 0 1.50 1.70 3 -7 0 2.00 1.50 -3 7 0 3.90 2.00 4 -7 0 96.39 3.90 -4 -7 0 103.09 4.10 -4 7 0 111.79 4.90 -4 7 0 94.09 5.00 5 -7 0 566.24 12.40 -5 -7 0 577.04 12.60 -5 7 0 569.24 13.10 -5 7 0 573.44 13.40 6 -7 0 3381.76 62.99 -6 -7 0 3421.96 63.19 -6 7 0 3207.48 63.19 -6 7 0 3320.97 64.19 7 -7 0 245.28 7.30 -7 -7 0 247.68 7.30 -7 7 0 244.38 8.80 8 -7 0 216.98 7.30 -8 -7 0 205.18 7.00 -8 7 0 201.98 8.80 -8 7 0 208.58 7.30 9 -7 0 2.50 3.00 -9 -7 0 1.50 3.00 -9 7 0 1.70 3.10 -9 7 0 -0.40 4.30 -10 -7 0 282.97 9.00 10 -7 0 271.97 9.10 -10 7 0 276.37 9.60 -10 7 0 282.87 11.40 11 -7 0 163.38 8.40 -11 -7 0 160.88 7.60 -11 7 0 181.58 8.80 -11 7 0 179.98 11.10 12 -7 0 616.54 16.50 -12 -7 0 639.44 16.50 -12 7 0 650.63 17.00 -13 -7 0 21.20 5.40 -13 7 0 18.30 6.50 -14 -7 0 21.60 8.10 0 -8 0 5661.03 104.99 0 -8 0 5686.53 105.39 -1 -8 0 701.23 14.60 1 -8 0 690.23 14.50 1 -8 0 696.13 14.20 -1 -8 0 707.73 14.10 2 -8 0 379.96 8.90 -2 -8 0 369.66 8.90 -2 -8 0 400.36 8.40 2 -8 0 371.96 8.60 -2 8 0 394.76 9.00 -3 -8 0 156.28 5.20 3 -8 0 147.29 5.20 -3 -8 0 162.58 4.40 3 -8 0 152.68 4.90 -3 8 0 150.58 5.40 -4 -8 0 839.22 16.20 4 -8 0 808.42 16.70 -4 -8 0 775.62 16.90 -4 8 0 802.22 17.20 -4 8 0 821.12 18.00 5 -8 0 1268.57 25.10 -5 -8 0 1251.77 25.30 -5 8 0 1268.77 25.80 -5 8 0 1256.67 26.40 6 -8 0 972.60 20.10 -6 -8 0 980.60 20.40 -6 8 0 969.00 21.60 -7 -8 0 191.48 6.80 7 -8 0 194.58 6.70 -7 8 0 197.38 8.20 8 -8 0 69.89 4.50 -8 -8 0 62.39 4.40 -8 8 0 61.49 4.30 -8 8 0 66.09 5.60 9 -8 0 49.99 4.30 -9 -8 0 56.59 4.60 -9 8 0 52.79 4.60 -9 8 0 67.99 6.30 -10 -8 0 112.29 6.80 10 -8 0 86.79 5.70 -10 8 0 103.89 7.70 -10 8 0 91.89 5.90 -11 -8 0 3.10 4.30 11 -8 0 2.60 4.20 -11 8 0 3.60 4.40 -11 8 0 16.40 6.10 12 -8 0 29.60 5.50 -12 -8 0 18.90 5.10 -12 8 0 24.00 5.70 -13 -8 0 106.19 7.60 -13 8 0 95.29 8.30 -14 -8 0 50.69 7.20 -14 8 0 79.99 11.00 0 -9 0 1.80 1.70 0 -9 0 -0.60 1.90 1 -9 0 270.07 6.80 -1 -9 0 285.67 6.70 1 -9 0 277.17 7.30 -1 -9 0 270.57 7.20 -2 -9 0 -2.10 2.00 -2 -9 0 2.80 1.60 2 -9 0 4.60 2.20 2 -9 0 2.60 1.70 -2 9 0 2.40 2.10 3 -9 0 5.80 2.50 -3 -9 0 7.30 2.40 3 -9 0 8.20 2.10 -3 -9 0 8.10 1.80 -3 9 0 8.30 2.60 -4 -9 0 46.70 3.30 4 -9 0 48.60 3.10 -4 9 0 52.19 3.90 5 -9 0 14.50 2.50 -5 -9 0 14.30 2.70 -5 9 0 14.40 3.50 -5 9 0 13.40 3.70 -6 -9 0 36.30 3.60 6 -9 0 35.30 3.20 -6 9 0 34.70 4.50 -7 -9 0 133.69 6.50 7 -9 0 131.79 6.00 -7 9 0 127.19 7.60 8 -9 0 301.97 9.10 -8 -9 0 295.67 9.30 -8 9 0 300.47 11.40 9 -9 0 4.90 3.60 -9 -9 0 11.20 3.80 -9 9 0 7.00 5.10 -9 9 0 6.30 3.80 -10 -9 0 6.20 4.10 10 -9 0 5.20 4.10 -10 9 0 8.20 5.70 -10 9 0 7.80 4.30 11 -9 0 65.09 6.10 -11 -9 0 72.49 6.20 -11 9 0 80.59 6.60 -11 9 0 77.79 8.10 -12 -9 0 48.20 6.20 12 -9 0 47.10 6.40 -12 9 0 58.89 6.90 -13 -9 0 -4.00 5.70 13 -9 0 1.60 6.20 -13 9 0 1.60 6.40 -14 -9 0 111.29 8.50 -14 9 0 116.69 10.20 0 -10 0 672.43 14.20 0 -10 0 682.53 14.70 1 -10 0 391.26 9.20 1 -10 0 380.06 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9.50 8 -9 -3 84.59 5.00 -8 -9 3 96.49 5.40 -8 9 3 90.39 6.50 -8 9 3 77.49 4.90 7 -9 -3 2.70 2.90 -7 -9 3 -0.10 2.90 -7 9 3 2.60 3.60 -7 9 3 -1.30 2.80 6 -9 -3 21.20 3.00 -6 -9 3 28.50 3.30 -6 9 3 35.00 4.20 -5 -9 3 1094.69 22.90 -5 -9 3 1123.19 22.20 5 -9 -3 1112.29 22.60 -5 9 3 1123.39 23.80 -4 -9 3 120.79 5.20 4 -9 -3 116.89 4.80 -4 -9 3 124.29 4.60 -4 9 3 122.19 5.80 -3 -9 3 0.80 1.90 3 -9 -3 2.40 2.20 -3 -9 3 1.00 2.00 3 -9 -3 -0.80 1.90 -3 9 3 2.00 2.30 -2 -9 3 12.50 2.10 2 -9 -3 18.90 2.40 -2 -9 3 13.40 2.50 2 -9 -3 12.80 2.00 1 -9 -3 317.67 7.40 -1 -9 3 318.87 7.70 -1 -9 3 315.27 8.20 1 -9 -3 317.17 7.80 0 -9 3 30.70 2.50 0 -9 -3 32.00 2.20 0 -9 -3 32.40 2.60 0 -9 3 40.80 3.10 -1 -9 -3 98.59 4.50 1 -9 3 99.69 4.60 -1 -9 -3 102.79 3.60 1 -9 3 99.39 4.10 -1 9 -3 84.99 4.50 -2 -9 -3 720.03 15.50 2 -9 3 716.03 15.80 -2 -9 -3 772.22 14.60 2 -9 3 733.73 15.40 -2 9 -3 705.03 15.80 -3 -9 -3 26.10 2.80 3 -9 3 22.70 2.60 3 -9 3 23.60 3.20 -3 9 -3 18.10 3.10 -4 -9 -3 17.90 2.90 4 -9 3 19.60 2.60 -4 9 -3 17.10 3.30 -5 -9 -3 82.09 5.00 5 -9 3 83.99 4.70 -5 9 -3 87.49 5.90 -5 9 -3 86.59 5.50 6 -9 3 10.10 2.90 -6 -9 -3 9.50 3.00 -6 9 -3 11.60 3.90 -6 9 -3 11.40 4.10 7 -9 3 103.59 5.80 -7 -9 -3 113.29 6.20 -7 9 -3 118.59 7.30 -7 9 -3 122.89 7.10 -8 -9 -3 69.99 5.10 8 -9 3 52.59 4.40 -8 9 -3 60.79 6.20 9 -9 3 81.19 5.30 -9 -9 -3 64.89 5.30 -9 9 -3 79.99 7.50 -10 -9 -3 28.50 4.90 10 -9 3 21.80 4.50 -10 9 -3 31.40 4.90 -10 9 -3 22.90 6.70 -11 -9 -3 150.68 9.00 11 -9 3 138.69 7.70 -11 9 -3 140.69 10.30 -11 9 -3 152.38 8.10 12 -9 3 2.70 5.40 -12 -9 -3 -0.80 5.40 -12 9 -3 10.10 8.20 -12 9 -3 12.20 5.80 -13 -9 -3 -3.50 5.70 13 -9 3 2.00 6.60 -13 9 -3 6.60 7.00 -14 -9 -3 18.30 7.00 -14 -10 3 164.08 14.10 -14 10 3 181.58 11.60 -13 -10 3 13.20 6.30 -13 10 3 9.50 6.70 -12 -10 3 11.60 5.80 12 -10 -3 10.20 5.90 -12 10 3 12.00 6.20 -11 -10 3 161.38 9.10 11 -10 -3 165.98 9.80 -11 10 3 161.08 10.30 -11 10 3 154.18 8.30 10 -10 -3 33.80 4.90 -10 -10 3 37.50 5.20 -10 10 3 37.10 5.20 -10 10 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182.78 6.00 2 -9 -4 171.78 5.40 -2 -9 4 180.98 5.60 -1 -9 4 75.79 4.30 1 -9 -4 78.89 3.40 1 -9 -4 73.19 3.90 -1 -9 4 77.29 3.80 0 -9 -4 23.40 2.40 0 -9 4 28.50 2.50 0 -9 -4 22.50 2.00 0 -9 4 23.60 2.70 -1 -9 -4 214.98 5.30 1 -9 4 211.18 6.60 -1 -9 -4 203.88 6.10 1 -9 4 202.58 6.00 -1 9 -4 209.68 6.60 -2 -9 -4 458.75 10.60 2 -9 4 452.35 11.00 2 -9 4 457.15 10.50 -2 9 -4 455.65 11.20 3 -9 4 60.69 3.50 -3 -9 -4 59.69 3.60 -3 9 -4 65.79 4.30 -4 -9 -4 6.40 2.60 4 -9 4 9.60 2.50 -4 9 -4 9.50 3.40 -5 -9 -4 38.50 3.60 5 -9 4 43.00 3.40 -5 9 -4 37.20 4.50 -5 9 -4 35.70 4.50 -6 -9 -4 362.76 10.10 6 -9 4 363.26 9.80 -6 9 -4 391.56 11.50 -6 9 -4 373.36 11.80 -7 -9 -4 1.80 3.10 7 -9 4 4.40 3.00 -7 9 -4 7.70 4.50 -7 9 -4 4.30 4.20 8 -9 4 0.00 3.20 -8 -9 -4 4.20 3.60 -8 9 -4 2.30 4.70 9 -9 4 207.18 8.60 -9 -9 -4 203.38 8.80 -9 9 -4 212.58 11.20 -10 -9 -4 121.99 7.00 10 -9 4 114.19 6.70 -10 9 -4 107.29 6.80 -10 9 -4 112.29 9.10 -11 -9 -4 1.60 4.80 11 -9 4 0.40 4.70 -11 9 -4 2.10 4.90 -11 9 -4 5.00 6.70 -12 -9 -4 33.20 6.10 12 -9 4 29.00 6.20 -12 9 -4 33.90 6.70 -12 9 -4 31.60 9.00 -13 -9 -4 15.50 6.60 -14 -9 -4 24.00 7.60 -14 10 4 40.90 8.70 -13 -10 4 0.70 6.00 -13 10 4 7.00 7.10 -12 -10 4 14.10 5.80 -12 10 4 24.10 6.50 11 -10 -4 1.90 4.90 -11 -10 4 -3.30 4.90 -11 10 4 -4.10 4.90 -11 10 4 0.30 6.40 10 -10 -4 68.99 5.90 -10 -10 4 75.29 5.90 -10 10 4 77.39 6.20 -10 10 4 65.29 7.00 9 -10 -4 126.59 7.20 -9 -10 4 128.59 7.30 -9 10 4 123.19 7.80 -9 10 4 132.49 7.50 8 -10 -4 525.55 13.60 -8 -10 4 538.95 13.70 -8 10 4 518.05 14.80 -8 10 4 536.75 13.70 7 -10 -4 395.16 10.60 -7 -10 4 398.96 10.90 -7 10 4 380.36 12.00 -7 10 4 398.86 10.80 6 -10 -4 59.09 4.00 -6 -10 4 56.39 4.30 -6 10 4 55.49 4.00 -6 10 4 70.99 5.20 -5 -10 4 44.50 4.00 5 -10 -4 52.69 3.70 -5 -10 4 50.69 3.50 -5 10 4 49.40 4.40 -4 -10 4 281.47 8.10 -4 -10 4 257.57 7.30 4 -10 -4 270.57 7.50 -4 10 4 267.97 8.70 -3 -10 4 428.46 10.10 3 -10 -4 416.46 10.10 -3 -10 4 437.26 10.80 -3 10 4 440.66 11.10 -3 10 4 441.56 11.30 -2 -10 4 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25.90 -3 -11 4 12.90 2.60 3 -11 -4 5.90 2.50 -3 -11 4 3.80 3.00 -3 11 4 10.40 3.50 2 -11 -4 397.36 9.50 -2 -11 4 391.66 9.50 -2 -11 4 382.26 10.30 2 -11 -4 389.16 10.00 1 -11 -4 74.69 4.00 1 -11 -4 70.29 4.50 -1 -11 4 86.89 4.80 -1 -11 4 78.99 4.40 0 -11 -4 194.18 5.90 0 -11 4 200.28 7.10 0 -11 -4 206.78 6.70 0 -11 4 195.58 6.40 0 11 -4 197.48 7.10 1 -11 4 10.50 3.20 1 -11 4 11.40 2.60 -1 -11 -4 10.90 2.90 -1 11 -4 16.30 3.40 2 -11 4 0.80 3.20 -2 -11 -4 6.30 2.70 2 -11 4 4.20 2.60 -2 11 -4 8.20 3.40 3 -11 4 6.30 2.80 -3 -11 -4 5.30 3.00 -3 11 -4 1.20 3.40 -4 -11 -4 3149.68 60.19 4 -11 4 3062.39 59.79 -4 11 -4 3168.08 60.79 -5 -11 -4 4.50 3.40 5 -11 4 4.10 3.10 -5 11 -4 2.60 4.30 -5 11 -4 11.40 4.60 -6 -11 -4 33.00 4.40 6 -11 4 27.20 3.80 -6 11 -4 31.40 5.50 -6 11 -4 30.30 5.40 7 -11 4 51.29 4.70 -7 -11 -4 48.50 5.00 -7 11 -4 44.80 6.40 -8 -11 -4 983.20 22.50 8 -11 4 999.30 22.20 -8 11 -4 991.40 25.20 9 -11 4 7.70 4.30 -9 -11 -4 0.50 4.60 -9 11 -4 8.00 6.40 10 -11 4 381.36 13.20 -10 -11 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2.70 8.40 3 15 -22 12.80 9.30 -2 -15 22 90.29 10.00 2 15 -22 94.89 11.40 -1 -15 22 -6.20 7.80 1 15 -22 -4.50 9.40 -13 0 23 113.49 10.80 -12 0 23 -3.90 7.40 -11 0 23 22.00 7.40 -10 0 23 2.90 6.60 -9 0 23 131.99 9.10 -8 0 23 -1.30 5.50 -7 0 23 22.70 5.80 -6 0 23 -1.50 4.90 -5 0 23 9.80 4.70 -4 0 23 0.70 4.20 -3 0 23 16.00 4.50 -2 0 23 9.00 4.30 0 0 -23 3.10 4.40 -1 0 -23 154.38 9.00 -2 0 -23 6.90 4.70 -3 0 -23 285.67 11.40 -4 0 -23 1.40 5.20 -5 0 -23 6.50 5.70 -6 0 -23 -5.10 6.00 -7 0 -23 -10.60 6.20 -8 0 -23 -2.90 6.90 -9 0 -23 198.18 11.80 -13 -1 23 25.30 9.00 -13 1 23 12.30 8.90 -12 -1 23 194.98 12.10 -12 1 23 209.08 12.30 -11 -1 23 8.20 7.20 -11 1 23 10.20 7.50 -10 -1 23 97.79 8.80 -10 1 23 106.69 8.80 -9 -1 23 132.79 8.90 -9 1 23 117.19 8.70 -8 -1 23 38.30 6.60 -8 1 23 47.30 6.90 -7 -1 23 17.30 5.70 -7 1 23 9.40 5.40 -6 -1 23 17.00 5.20 -6 1 23 20.30 5.40 -5 -1 23 498.55 14.40 -5 1 23 508.65 14.60 -4 -1 23 239.08 9.80 -4 1 23 224.28 9.90 -3 -1 23 397.46 12.10 -3 1 23 372.96 11.80 -2 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-28 17.30 7.70 0 -9 28 416.76 16.70 0 9 -28 442.06 17.70 -1 9 -28 6.50 8.20 -4 -10 28 26.40 8.30 -3 -10 28 -5.40 7.70 -2 -10 28 158.08 10.80 2 10 -28 170.68 11.20 -1 -10 28 192.78 11.40 1 10 -28 191.08 11.90 -9 0 29 -3.10 7.30 -8 0 29 -3.70 7.40 -7 0 29 147.59 9.90 -6 0 29 -1.40 6.60 -5 0 29 17.80 7.00 -3 0 -29 228.98 13.70 -4 0 -29 0.10 7.50 -9 -1 29 29.40 8.40 -9 1 29 28.90 8.40 -8 -1 29 69.29 8.50 -8 1 29 77.99 8.90 -7 -1 29 115.69 9.40 -7 1 29 95.89 9.10 -6 -1 29 229.28 13.30 -6 1 29 223.88 13.10 -5 -1 29 214.78 12.80 -4 -1 29 23.10 7.00 -3 1 -29 18.50 7.60 -4 -1 -29 157.48 10.50 -4 1 -29 160.38 10.70 -9 -2 29 31.90 8.00 -9 2 29 28.50 8.40 -8 -2 29 5.60 7.30 -8 2 29 10.40 7.60 -7 -2 29 337.77 15.40 -7 2 29 371.46 15.90 -6 -2 29 13.60 7.10 -6 2 29 9.20 6.90 -5 -2 29 241.08 13.40 -4 -2 29 -3.20 6.30 -2 2 -29 8.10 7.00 -3 2 -29 1.70 7.10 -4 2 -29 8.20 7.60 -9 -3 29 67.59 8.90 -9 3 29 64.19 9.20 -8 -3 29 89.49 9.30 -8 3 29 93.89 9.50 -7 -3 29 88.39 8.80 -7 3 29 95.99 9.10 -6 -3 29 162.28 10.20 -5 -3 29 87.79 8.50 -4 -3 29 10.60 6.90 -3 -3 29 71.29 7.90 -2 3 -29 18.00 7.20 -3 3 -29 41.10 8.20 -4 3 -29 127.19 9.80 -9 -4 29 8.40 7.90 -9 4 29 11.20 8.40 -8 -4 29 23.60 7.90 -8 4 29 7.10 7.90 -7 -4 29 149.39 10.20 -6 -4 29 14.80 7.20 -5 -4 29 3.90 6.90 -4 -4 29 1.90 6.30 -3 -4 29 189.38 10.30 -1 4 -29 65.29 8.40 -2 4 -29 11.00 7.50 -3 4 -29 148.59 10.60 -8 -5 29 41.60 8.30 -8 5 29 30.20 8.60 -7 -5 29 161.58 10.80 -6 -5 29 63.09 8.60 -5 -5 29 370.46 15.50 -4 -5 29 -0.60 6.90 -3 -5 29 4.00 6.80 -2 -5 29 68.09 7.90 -1 5 -29 13.60 7.60 -2 5 -29 12.60 7.40 -3 5 -29 5.40 7.60 -7 -6 29 133.09 10.30 -6 -6 29 24.80 8.00 -5 -6 29 105.69 9.50 -4 -6 29 40.30 7.90 -3 -6 29 5.80 6.60 -2 -6 29 126.59 9.10 -1 -6 29 12.50 11.10 0 6 -29 64.29 8.50 -1 6 -29 389.26 16.50 -2 6 -29 29.30 8.10 -7 -7 29 61.99 8.80 -6 -7 29 75.49 8.90 -5 -7 29 27.20 8.10 -4 -7 29 -1.00 7.20 -3 -7 29 56.19 8.30 -2 -7 29 3.50 7.10 -1 -7 29 22.50 7.50 0 7 -29 36.70 8.40 -1 7 -29 36.20 8.20 -5 -8 29 26.40 8.00 -4 -8 29 1.30 7.30 -3 -8 29 105.79 9.40 -2 -8 29 87.79 9.10 -1 -8 29 41.20 8.30 1 8 -29 39.30 8.30 0 8 -29 89.29 9.50 -3 -9 29 3.20 7.70 -8 0 30 242.28 12.50 -7 0 30 -4.50 7.00 -6 0 30 15.50 7.60 -8 -1 30 4.50 7.40 -8 1 30 5.20 8.00 -7 -1 30 229.28 11.90 -7 1 30 209.18 11.40 -6 -1 30 -0.80 7.20 -6 1 30 5.90 7.30 -5 -1 30 0.00 6.90 -3 1 -30 50.79 11.70 -8 -2 30 14.70 8.00 -8 2 30 12.80 8.10 -7 -2 30 8.10 7.50 -7 2 30 -0.70 7.30 -6 -2 30 520.65 18.00 -5 -2 30 38.00 7.80 -4 -2 30 254.17 13.80 -3 2 -30 5.70 7.70 -8 -3 30 15.60 7.80 -8 3 30 19.30 8.20 -7 -3 30 198.08 11.40 -6 -3 30 34.90 7.90 -5 -3 30 4.40 7.00 -4 -3 30 50.79 7.90 -2 3 -30 139.19 10.10 -7 -4 30 10.10 7.90 -6 -4 30 10.10 7.70 -5 -4 30 38.50 8.20 -4 -4 30 33.20 8.00 -3 -4 30 13.60 7.20 -2 4 -30 8.40 7.90 -7 -5 30 106.69 10.10 -6 -5 30 59.29 8.90 -5 -5 30 18.20 7.80 -4 -5 30 277.17 13.80 -3 -5 30 1.80 7.20 -1 5 -30 97.99 9.50 -6 -6 30 253.87 15.20 -5 -6 30 106.49 9.70 -4 -6 30 121.99 9.70 -3 -6 30 28.50 7.60 -2 -6 30 -1.70 6.90 -4 -7 30 20.60 7.80 -3 -7 30 -1.50 7.40 -2 -7 30 141.49 10.10 -7 0 31 138.59 10.40 -6 0 31 -3.50 7.60 -7 -1 31 9.90 8.00 -7 1 31 6.50 7.90 -6 -1 31 5.20 7.60 -7 -2 31 -3.50 7.80 -6 -2 31 19.90 7.80 -5 -2 31 31.50 8.10 -6 -3 31 5.90 7.90 -5 -3 31 27.60 8.20 -4 -3 31 151.78 11.00 -5 -4 31 193.68 11.20 -4 -4 31 15.50 7.60 -4 -5 31 74.29 9.10 -3 -5 31 14.90 7.60 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 2846 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 Xe2 Xe 0.54621(2) 0.47726(2) 0.63132(2) 0.01096(2) Uani 1 1 d Xe1 Xe 0.72669(2) 0.75020(2) 0.47590(2) 0.01257(2) Uani 1 1 d Br1 Br 0.72114(2) 0.48255(2) 0.49979(2) 0.01312(3) Uani 1 1 d Br2 Br 0.56608(2) 0.74163(2) 0.61867(2) 0.01674(3) Uani 1 1 d O4 O 0.52148(13) 0.32628(9) 0.61032(7) 0.0155(2) Uani 1 1 d O5 O 0.71505(14) 0.46996(11) 0.69312(7) 0.0181(2) Uani 1 1 d O3 O 0.66311(16) 0.89327(10) 0.45818(8) 0.0221(3) Uani 1 1 d O2 O 0.88968(15) 0.77347(12) 0.54025(8) 0.0216(3) Uani 1 1 d O1 O 0.79932(16) 0.72371(12) 0.39330(8) 0.0209(2) Uani 1 1 d O6 O 0.42895(16) 0.49205(11) 0.69779(8) 0.0199(2) Uani 1 1 d N2 N 0.83098(16) 0.11651(11) 0.60364(8) 0.0143(2) Uani 1 1 d N1 N 0.91891(16) 0.37784(12) 0.29196(8) 0.0159(2) Uani 1 1 d C7 C 0.7032(2) 0.05243(16) 0.62235(11) 0.0199(3) Uani 1 1 d C6 C 0.9567(2) 0.03627(15) 0.60812(12) 0.0212(3) Uani 1 1 d C4 C 0.9532(2) 0.45150(18) 0.36038(11) 0.0222(3) Uani 1 1 d C3 C 0.8711(3) 0.4541(2) 0.22602(12) 0.0266(4) Uani 1 1 d C5 C 0.7916(2) 0.16433(17) 0.52571(12) 0.0229(3) Uani 1 1 d C1 C 1.0515(2) 0.31115(17) 0.28146(11) 0.0206(3) Uani 1 1 d C2 C 0.8008(2) 0.29447(19) 0.30033(16) 0.0302(4) Uani 1 1 d C8 C 0.8716(2) 0.21258(17) 0.65847(12) 0.0234(4) Uani 1 1 d H7C H 0.630(3) 0.100(2) 0.6174(14) 0.012(5) Uiso 1 1 d H7A H 0.735(3) 0.020(2) 0.6730(18) 0.027(7) Uiso 1 1 d H7B H 0.679(3) -0.003(3) 0.5874(19) 0.029(7) Uiso 1 1 d H1A H 1.087(3) 0.271(2) 0.3308(15) 0.012(5) Uiso 1 1 d H1B H 1.125(3) 0.367(2) 0.2795(14) 0.015(5) Uiso 1 1 d H4A H 0.977(3) 0.405(2) 0.3970(18) 0.026(7) Uiso 1 1 d H4B H 1.033(3) 0.499(2) 0.3541(18) 0.023(6) Uiso 1 1 d H3A H 0.780(3) 0.492(2) 0.2336(16) 0.016(6) Uiso 1 1 d H5A H 0.702(3) 0.212(2) 0.5221(16) 0.023(6) Uiso 1 1 d H8A H 0.892(3) 0.177(2) 0.7091(16) 0.019(6) Uiso 1 1 d H8B H 0.798(4) 0.262(3) 0.657(2) 0.044(9) Uiso 1 1 d H1C H 1.034(5) 0.267(3) 0.246(3) 0.060(11) Uiso 1 1 d H4C H 0.878(4) 0.493(3) 0.3642(18) 0.030(7) Uiso 1 1 d H2A H 0.779(4) 0.248(3) 0.249(2) 0.042(9) Uiso 1 1 d H6B H 0.920(4) -0.024(3) 0.577(2) 0.043(9) Uiso 1 1 d H6A H 0.973(4) 0.002(3) 0.655(2) 0.038(8) Uiso 1 1 d H6C H 1.032(3) 0.080(2) 0.5959(16) 0.023(6) Uiso 1 1 d H5C H 0.777(3) 0.106(2) 0.4943(17) 0.022(6) Uiso 1 1 d H5B H 0.876(4) 0.205(3) 0.5135(19) 0.039(8) Uiso 1 1 d H8C H 0.955(4) 0.249(2) 0.650(2) 0.030(8) Uiso 1 1 d H3B H 0.860(4) 0.413(3) 0.185(2) 0.046(9) Uiso 1 1 d H3C H 0.943(4) 0.509(3) 0.227(2) 0.040(9) Uiso 1 1 d H2B H 0.723(3) 0.335(3) 0.3077(18) 0.033(7) Uiso 1 1 d H2C H 0.854(4) 0.244(3) 0.339(2) 0.041(9) Uiso 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 Xe2 0.01357(4) 0.01099(4) 0.00848(4) 0.00001(3) 0.00232(3) -0.00099(3) Xe1 0.01557(5) 0.01103(4) 0.01140(4) 0.00043(3) 0.00316(3) -0.00296(3) Br1 0.01460(7) 0.01307(6) 0.01211(7) 0.00045(5) 0.00349(5) 0.00023(4) Br2 0.02083(8) 0.01316(6) 0.01695(8) -0.00117(5) 0.00531(6) -0.00151(5) O4 0.0191(5) 0.0110(4) 0.0160(5) -0.0001(4) 0.0019(4) -0.0015(4) O5 0.0173(6) 0.0205(5) 0.0142(5) 0.0005(4) -0.0038(4) -0.0006(4) O3 0.0337(7) 0.0121(5) 0.0203(6) 0.0024(4) 0.0043(5) 0.0015(4) O2 0.0190(6) 0.0240(6) 0.0203(6) -0.0002(5) -0.0007(5) -0.0069(4) O1 0.0263(7) 0.0228(6) 0.0157(6) -0.0008(5) 0.0098(5) -0.0039(5) O6 0.0241(7) 0.0229(5) 0.0152(6) -0.0010(4) 0.0107(5) 0.0000(4) N2 0.0163(6) 0.0115(5) 0.0155(6) -0.0003(4) 0.0042(5) -0.0002(4) N1 0.0149(6) 0.0203(6) 0.0126(6) -0.0026(5) 0.0023(5) -0.0008(4) C7 0.0216(8) 0.0218(7) 0.0179(8) 0.0002(6) 0.0076(6) -0.0050(6) C6 0.0226(8) 0.0164(7) 0.0253(9) -0.0015(6) 0.0064(7) 0.0032(5) C4 0.0233(9) 0.0277(8) 0.0154(8) -0.0074(6) 0.0030(6) 0.0041(7) C3 0.0312(11) 0.0334(10) 0.0139(8) 0.0027(7) 0.0007(7) 0.0043(8) C5 0.0272(9) 0.0233(8) 0.0187(8) 0.0076(6) 0.0057(7) -0.0007(6) C1 0.0201(8) 0.0246(8) 0.0182(8) -0.0054(6) 0.0063(6) 0.0013(6) C2 0.0214(9) 0.0264(9) 0.0451(14) -0.0026(9) 0.0117(9) -0.0057(7) C8 0.0247(9) 0.0190(7) 0.0265(10) -0.0089(7) 0.0047(7) -0.0008(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Xe Xe -0.4205 1.9578 '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 O5 Xe2 O6 99.61(7) . . O5 Xe2 O4 98.89(6) . . O6 Xe2 O4 99.51(6) . . O5 Xe2 Br2 92.04(4) . . O6 Xe2 Br2 90.40(4) . . O4 Xe2 Br2 163.75(4) . . O5 Xe2 Br1 87.26(5) . . O6 Xe2 Br1 170.61(5) . . O4 Xe2 Br1 85.60(4) . . Br2 Xe2 Br1 82.937(5) . . O5 Xe2 Br1 168.75(5) . 3_666 O6 Xe2 Br1 89.51(5) . 3_666 O4 Xe2 Br1 85.95(4) . 3_666 Br2 Xe2 Br1 81.266(5) . 3_666 Br1 Xe2 Br1 82.971(7) . 3_666 O2 Xe1 O3 101.53(7) . . O2 Xe1 O1 99.59(7) . . O3 Xe1 O1 100.14(7) . . O2 Xe1 O4 168.94(5) . 3_666 O3 Xe1 O4 88.57(5) . 3_666 O1 Xe1 O4 82.84(6) . 3_666 O2 Xe1 Br1 95.36(4) . . O3 Xe1 Br1 159.74(5) . . O1 Xe1 Br1 87.87(4) . . O4 Xe1 Br1 73.88(2) 3_666 . O2 Xe1 Br2 86.97(5) . . O3 Xe1 Br2 89.11(5) . . O1 Xe1 Br2 167.27(4) . . O4 Xe1 Br2 88.71(3) 3_666 . Br1 Xe1 Br2 80.616(5) . . Xe2 Br1 Xe1 98.536(5) . . Xe2 Br1 Xe2 97.029(7) . 3_666 Xe1 Br1 Xe2 77.358(4) . 3_666 Xe2 Br2 Xe1 97.670(5) . . C6 N2 C8 108.80(15) . . C6 N2 C7 109.43(14) . . C8 N2 C7 109.86(15) . . C6 N2 C5 110.07(15) . . C8 N2 C5 109.89(14) . . C7 N2 C5 108.78(14) . . C3 N1 C4 108.39(15) . . C3 N1 C2 109.95(17) . . C4 N1 C2 109.95(17) . . C3 N1 C1 110.05(15) . . C4 N1 C1 109.71(14) . . C2 N1 C1 108.80(15) . . N2 C7 H7C 107.7(16) . . N2 C7 H7A 106.3(17) . . H7C C7 H7A 116(2) . . N2 C7 H7B 108(2) . . H7C C7 H7B 107(3) . . H7A C7 H7B 112(3) . . N2 C6 H6B 103(2) . . N2 C6 H6A 109(2) . . H6B C6 H6A 103(3) . . N2 C6 H6C 105.7(17) . . H6B C6 H6C 119(3) . . H6A C6 H6C 116(3) . . N1 C4 H4A 106(2) . . N1 C4 H4B 107.0(19) . . H4A C4 H4B 111(3) . . N1 C4 H4C 109(2) . . H4A C4 H4C 113(3) . . H4B C4 H4C 111(3) . . N1 C3 H3A 107.4(16) . . N1 C3 H3B 109(2) . . H3A C3 H3B 113(3) . . N1 C3 H3C 106(2) . . H3A C3 H3C 110(3) . . H3B C3 H3C 111(3) . . N2 C5 H5A 109.3(17) . . N2 C5 H5C 107.7(18) . . H5A C5 H5C 110(2) . . N2 C5 H5B 109(2) . . H5A C5 H5B 115(3) . . H5C C5 H5B 106(3) . . N1 C1 H1A 106.1(14) . . N1 C1 H1B 106.3(15) . . H1A C1 H1B 102(2) . . N1 C1 H1C 111(3) . . H1A C1 H1C 113(3) . . H1B C1 H1C 116(4) . . N1 C2 H2A 105(2) . . N1 C2 H2B 108.2(19) . . H2A C2 H2B 111(3) . . N1 C2 H2C 100(2) . . H2A C2 H2C 108(3) . . H2B C2 H2C 123(3) . . N2 C8 H8A 106.8(15) . . N2 C8 H8B 111(2) . . H8A C8 H8B 108(3) . . N2 C8 H8C 111(2) . . H8A C8 H8C 109(3) . . H8B C8 H8C 112(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Xe2 O5 1.7725(12) . Xe2 O6 1.7749(13) . Xe2 O4 1.7988(11) . Xe2 Br2 3.0837(3) . Xe2 Br1 3.1200(2) . Xe2 Br1 3.1691(2) 3_666 Xe1 O2 1.7718(14) . Xe1 O3 1.7737(12) . Xe1 O1 1.7753(14) . Xe1 O4 2.7129(12) 3_666 Xe1 Br1 3.1369(3) . Xe1 Br2 3.2132(3) . Br1 Xe2 3.1691(2) 3_666 N2 C6 1.492(2) . N2 C8 1.497(2) . N2 C7 1.498(2) . N2 C5 1.501(2) . N1 C3 1.491(3) . N1 C4 1.493(2) . N1 C2 1.497(3) . N1 C1 1.504(2) . C7 H7C 0.87(2) . C7 H7A 0.99(3) . C7 H7B 0.90(3) . C6 H6B 0.93(4) . C6 H6A 0.93(4) . C6 H6C 0.93(3) . C4 H4A 0.85(3) . C4 H4B 0.95(3) . C4 H4C 0.87(3) . C3 H3A 0.99(3) . C3 H3B 0.87(4) . C3 H3C 0.93(4) . C5 H5A 1.00(3) . C5 H5C 0.88(3) . C5 H5B 0.98(3) . C1 H1A 1.01(3) . C1 H1B 0.95(3) . C1 H1C 0.82(5) . C2 H2A 1.07(4) . C2 H2B 0.89(3) . C2 H2C 0.98(4) . C8 H8A 0.99(3) . C8 H8B 0.89(4) . C8 H8C 0.92(3) .