#------------------------------------------------------------------------------ #$Date: 2021-09-28 01:09:40 +0300 (Tue, 28 Sep 2021) $ #$Revision: 269325 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564732.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_1564732 loop_ _publ_author_name 'Hu, Shuaifeng' 'Truong, Minh Anh' 'Otsuka, Kento' 'Handa, Taketo' 'Yamada, Takumi' 'Nishikubo, Ryosuke' 'Iwasaki, Yasuko' 'Saeki, Akinori' 'Murdey, Richard' 'Kanemitsu, Yoshihiko' 'Wakamiya, Atsushi' _publ_section_title ; Mixed lead--tin perovskite films with >7 \ms charge carrier lifetimes realized by maltol post-treatment ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC04221A _journal_year 2021 _chemical_formula_moiety SnBrC6H5O3 _chemical_formula_sum 'C6 H5 Br O3 Sn' _chemical_formula_weight 323.70 _chemical_name_common SnBrmaltol _chemical_name_systematic SnBrmaltol _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' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-04-27 deposited with the CCDC. 2021-09-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.096(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.4057(12) _cell_length_b 7.3958(9) _cell_length_c 11.7318(14) _cell_measurement_reflns_used 2772 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.14 _cell_measurement_theta_min 3.27 _cell_volume 807.96(17) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.904 _diffrn_measurement_device_type '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0195 _diffrn_reflns_av_unetI/netI 0.0249 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.904 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 4139 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.904 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.352 _diffrn_reflns_theta_min 3.266 _diffrn_source 'Bruker Apex-II CCD' _exptl_absorpt_coefficient_mu 8.060 _exptl_absorpt_correction_T_max 0.447 _exptl_absorpt_correction_T_min 0.359 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.661 _exptl_crystal_density_meas ? _exptl_crystal_description needle _exptl_crystal_F_000 600 _exptl_crystal_size_max 0.370 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.100 _exptl_transmission_factor_max 0.7455 _exptl_transmission_factor_min 0.5110 _refine_diff_density_max 0.455 _refine_diff_density_min -0.425 _refine_diff_density_rms 0.095 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_reflns 1662 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0180 _refine_ls_R_factor_gt 0.0164 _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^)+(0.0129P)^2^+0.5566P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0366 _refine_ls_wR_factor_ref 0.0371 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1579 _reflns_number_total 1662 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc04221a2.cif _cod_data_source_block SnBrMaltol _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1564732 _shelx_shelxl_version_number 2018/3 _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 0.154 _shelx_estimated_absorpt_t_max 0.500 _shelx_res_file ; TITL SnBrMaltol_0m_a.res in P2(1)/c SnBrMaltol_0m.res created by SHELXL-2018/3 at 17:25:02 on 27-Apr-2021 CELL 0.71073 9.4057 7.3958 11.7318 90.000 98.096 90.000 ZERR 4.00 0.0012 0.0009 0.0014 0.000 0.002 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H O BR SN UNIT 24 20 12 4 4 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173 ACTA L.S. 30 BOND $H LIST 6 SIZE 0.10 0.11 0.37 FMAP 2 PLAN 2 WGHT 0.012900 0.556600 FVAR 0.46055 SN1 5 0.530627 0.232258 0.204527 11.00000 0.01158 0.01078 = 0.01188 0.00001 0.00360 0.00041 BR1 4 0.709942 0.387696 0.380264 11.00000 0.01551 0.01599 = 0.01730 -0.00017 -0.00136 -0.00250 O1 3 0.349505 0.391723 0.245057 11.00000 0.01282 0.01217 = 0.01288 0.00143 0.00440 0.00107 O2 3 0.092587 0.315426 0.441763 11.00000 0.01236 0.02123 = 0.01573 0.00144 0.00587 -0.00029 O3 3 0.450853 0.087386 0.350671 11.00000 0.01312 0.01220 = 0.01435 0.00042 0.00466 0.00098 C1 1 0.280614 0.319853 0.326274 11.00000 0.01190 0.01188 = 0.01123 -0.00245 0.00207 -0.00327 C2 1 0.158223 0.393878 0.357617 11.00000 0.01341 0.01695 = 0.01269 -0.00075 0.00270 -0.00338 C3 1 0.148016 0.167620 0.495923 11.00000 0.01677 0.01841 = 0.01574 0.00353 0.00390 -0.00262 AFIX 43 H1 2 0.101882 0.119606 0.556289 11.00000 -1.20000 AFIX 0 C4 1 0.265876 0.082649 0.469711 11.00000 0.01686 0.01461 = 0.01300 0.00159 0.00144 -0.00017 AFIX 43 H2 2 0.300209 -0.024473 0.509003 11.00000 -1.20000 AFIX 0 C5 1 0.337356 0.157125 0.382026 11.00000 0.01183 0.01093 = 0.01149 -0.00363 0.00021 -0.00345 C6 1 0.082576 0.559177 0.309604 11.00000 0.01416 0.02264 = 0.02208 0.00441 0.00592 0.00571 AFIX 137 H5 2 -0.020667 0.534823 0.292781 11.00000 -1.50000 H4 2 0.119100 0.594159 0.238554 11.00000 -1.50000 H3 2 0.099373 0.657637 0.365791 11.00000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM SnBrMaltol_0m_a.res in P2(1)/c REM wR2 = 0.0371, GooF = S = 1.039, Restrained GooF = 1.039 for all data REM R1 = 0.0164 for 1579 Fo > 4sig(Fo) and 0.0180 for all 1662 data REM 101 parameters refined using 0 restraints END WGHT 0.0129 0.5566 REM Highest difference peak 0.455, deepest hole -0.425, 1-sigma level 0.095 Q1 1 0.2925 0.2127 0.3407 11.00000 0.05 0.45 Q2 1 0.7199 0.4925 0.3649 11.00000 0.05 0.44 ; _shelx_res_checksum 26367 _shelx_hkl_file ; -2 0 0 234.38 7.40 -3 0 0 645.74 18.20 -4 0 0 3273.07 81.69 -5 0 0 9999.00 242.48 7 0 0 526.55 18.50 8 0 0 163.28 9.70 9 0 0 122.09 8.90 10 0 0 8.30 4.30 0 -1 0 2.10 0.70 0 1 0 0.60 0.40 1 -1 0 88.79 3.70 -1 -1 0 83.79 3.40 1 1 0 84.59 3.10 1 1 0 89.79 2.40 -2 -1 0 1970.70 50.59 2 -1 0 2047.60 50.89 2 1 0 2097.39 49.90 3 -1 0 71.09 4.00 -3 -1 0 65.09 3.90 3 1 0 69.19 3.30 4 -1 0 829.72 23.60 -4 -1 0 814.12 23.50 5 -1 0 4064.99 101.09 -5 -1 0 4004.20 100.89 -6 -1 0 4039.20 102.09 6 -1 0 4052.49 102.39 7 -1 0 2275.07 62.29 -7 -1 0 2364.16 62.19 -8 -1 0 598.04 21.20 8 -1 0 566.94 21.10 9 -1 0 556.54 21.50 10 -1 0 1436.26 44.60 10 1 0 1414.76 43.20 11 -1 0 1661.23 51.49 0 -2 0 4523.55 109.59 0 2 0 4456.35 108.49 1 -2 0 4380.46 106.79 -1 -2 0 4255.87 106.29 1 2 0 4424.26 105.39 2 -2 0 4754.02 116.29 -2 -2 0 4715.83 115.49 2 2 0 4728.43 114.59 3 -2 0 3841.12 96.09 -3 -2 0 3727.23 95.19 3 2 0 3983.70 92.89 3 2 0 3862.21 94.09 4 -2 0 1363.86 36.90 -4 -2 0 1292.17 36.00 4 2 0 1333.07 34.70 -5 -2 0 909.21 26.80 5 -2 0 889.51 27.30 5 2 0 927.91 25.30 6 -2 0 430.26 16.50 -6 -2 0 440.06 16.00 6 2 0 437.96 14.30 -7 -2 0 208.98 10.50 7 -2 0 217.48 11.30 7 2 0 200.58 8.80 8 -2 0 20.00 4.80 -8 -2 0 29.30 5.00 8 2 0 25.10 6.20 8 2 0 28.30 4.00 -9 -2 0 81.09 8.30 9 -2 0 73.99 8.80 9 2 0 74.79 6.60 10 -2 0 105.39 10.60 11 -2 0 166.88 13.30 0 -3 0 1.70 1.50 1 -3 0 131.09 6.80 -1 -3 0 122.69 6.40 1 3 0 135.89 5.70 -2 -3 0 488.45 15.90 2 -3 0 513.05 16.70 2 3 0 483.75 14.80 -3 -3 0 3441.76 86.59 3 -3 0 3448.56 87.69 3 3 0 3383.96 85.09 3 3 0 3470.45 82.29 -4 -3 0 5915.31 148.49 4 -3 0 6012.40 149.88 4 3 0 5982.40 146.99 4 3 0 6188.78 144.59 5 -3 0 959.60 29.20 -5 -3 0 936.01 27.90 5 3 0 898.11 24.20 5 3 0 894.61 26.00 -6 -3 0 298.27 12.80 6 -3 0 289.87 13.60 6 3 0 283.57 11.10 7 -3 0 1840.32 52.49 -7 -3 0 1785.22 50.59 7 3 0 1798.12 48.40 8 -3 0 3214.78 86.99 -8 -3 0 3203.58 84.89 8 3 0 3178.58 82.19 9 -3 0 2941.61 82.29 -9 -3 0 2963.50 80.09 9 3 0 2961.70 77.09 10 -3 0 341.37 18.30 11 -3 0 23.10 6.80 0 -4 0 88.59 6.10 -1 -4 0 1463.25 41.10 1 -4 0 1480.55 41.70 1 4 0 1506.35 39.30 -2 -4 0 7494.05 183.98 2 -4 0 7385.96 184.98 2 4 0 7610.14 182.28 3 -4 0 4204.78 111.49 -3 -4 0 4469.85 110.29 3 4 0 4471.15 108.79 4 -4 0 532.55 19.70 -4 -4 0 506.15 18.20 4 4 0 545.85 17.20 5 -4 0 38.40 5.90 -5 -4 0 43.60 5.60 5 4 0 34.20 4.20 -6 -4 0 162.08 9.40 6 -4 0 137.99 10.10 6 4 0 134.39 7.80 7 -4 0 1137.09 37.30 -7 -4 0 1122.69 35.20 7 4 0 1126.19 33.10 -8 -4 0 87.69 8.90 8 -4 0 109.29 11.20 8 4 0 95.29 7.80 9 -4 0 360.46 18.90 9 4 0 340.87 14.70 10 -4 0 299.77 18.30 0 -5 0 2.00 2.50 1 -5 0 46.10 6.00 -1 -5 0 50.79 6.10 2 -5 0 48.90 6.30 -2 -5 0 43.20 5.70 2 5 0 41.10 4.60 -3 -5 0 1385.56 40.20 3 -5 0 1379.66 41.80 3 5 0 1393.66 38.50 -4 -5 0 973.90 30.00 4 -5 0 928.51 31.40 4 5 0 897.21 27.80 -5 -5 0 401.36 16.70 5 -5 0 400.26 18.10 5 5 0 403.36 15.30 -6 -5 0 498.35 19.50 6 -5 0 462.35 20.70 6 5 0 481.85 17.70 7 -5 0 949.71 33.70 -7 -5 0 911.61 31.10 7 5 0 916.11 29.00 8 -5 0 1428.36 47.80 -8 -5 0 1493.35 54.89 8 5 0 1487.35 42.80 9 -5 0 795.52 31.70 9 5 0 742.33 26.00 0 -6 0 2763.32 75.29 1 -6 0 2040.30 58.69 -1 -6 0 2051.49 57.89 -2 -6 0 564.44 21.70 2 -6 0 599.94 23.00 2 6 0 607.24 20.30 3 -6 0 446.86 19.70 -3 -6 0 464.55 18.60 3 6 0 445.66 16.90 4 -6 0 1048.30 36.00 -4 -6 0 1079.09 34.00 4 6 0 1044.50 32.10 -5 -6 0 625.54 24.10 5 -6 0 687.53 26.80 5 6 0 672.33 22.80 -6 -6 0 102.09 10.20 6 -6 0 93.89 10.60 6 6 0 89.09 8.20 7 -6 0 8.10 5.00 -7 -6 0 26.20 5.90 7 6 0 20.40 4.70 8 -6 0 35.00 8.40 8 6 0 23.60 5.30 9 6 0 2.70 3.80 0 -7 0 1.40 4.00 1 -7 0 881.71 31.40 -1 -7 0 844.82 30.50 -2 -7 0 323.27 16.10 2 -7 0 334.27 17.30 3 -7 0 16.00 5.60 -3 -7 0 11.80 4.70 3 7 0 15.40 4.20 -4 -7 0 37.70 7.00 4 -7 0 25.80 6.70 4 7 0 26.80 5.10 5 -7 0 692.73 29.10 -5 -7 0 720.03 26.90 5 7 0 705.43 25.00 6 -7 0 1836.92 59.09 -6 -7 0 1949.41 56.49 6 7 0 1795.52 53.29 7 -7 0 450.05 23.90 7 7 0 435.16 19.00 0 -8 0 1115.89 39.00 -1 -8 0 868.71 32.30 1 -8 0 849.02 32.60 -2 -8 0 18.50 6.00 2 -8 0 25.80 7.10 3 -8 0 24.50 7.60 -3 -8 0 42.40 7.70 -4 -8 0 470.85 21.50 4 -8 0 435.36 22.90 -5 -8 0 372.56 19.20 5 -8 0 376.06 23.40 5 8 0 363.36 17.20 0 -9 0 0.60 5.10 1 -9 0 73.29 12.40 -1 -9 0 77.99 11.00 -2 -9 0 38.60 8.30 -3 -9 0 50.99 10.00 11 0 -1 2.10 4.10 10 0 -1 -2.20 3.20 9 0 -1 0.60 3.10 8 0 -1 2.30 2.80 -6 0 1 -1.50 1.80 -5 0 1 0.30 1.60 -4 0 1 -1.00 1.10 -3 0 1 3.90 1.50 -2 0 1 0.10 0.80 -1 0 1 5.00 1.00 -1 0 1 0.70 0.40 0 0 1 0.90 0.30 0 0 1 2.10 0.30 0 0 -1 0.30 0.20 1 0 1 1.60 0.40 1 0 1 2.20 0.60 5 0 1 0.90 1.40 6 0 1 5.20 2.20 7 0 1 1.60 2.00 8 0 1 -0.80 2.30 9 0 1 0.10 2.70 10 0 1 -1.50 3.50 11 0 1 -0.20 3.90 12 -1 -1 34.50 7.70 11 -1 -1 139.39 11.90 11 1 -1 147.69 11.20 10 -1 -1 219.18 13.40 -9 -1 1 644.04 23.50 9 -1 -1 565.34 22.70 -8 -1 1 146.39 9.40 8 -1 -1 157.58 10.10 8 1 -1 137.39 6.90 -7 -1 1 246.58 11.90 7 -1 -1 283.67 12.90 7 1 -1 239.58 9.30 6 -1 -1 387.96 15.10 -6 -1 1 391.66 15.00 5 -1 -1 135.19 7.40 -5 -1 1 124.69 7.10 5 1 -1 130.89 5.40 4 -1 -1 447.46 14.80 -4 -1 1 448.96 14.70 4 1 -1 428.06 12.50 -3 -1 1 149.29 6.70 3 -1 -1 177.38 7.20 3 1 -1 158.78 5.30 -2 -1 1 1618.34 41.60 2 -1 -1 1694.73 41.70 2 1 -1 1610.84 40.20 -1 -1 1 306.27 8.10 1 -1 -1 323.87 9.30 -1 -1 1 311.07 9.30 1 1 -1 316.97 8.50 -1 1 1 324.67 9.00 0 -1 1 641.14 17.00 0 -1 -1 669.93 16.70 0 -1 1 629.94 16.20 0 1 1 626.34 16.30 0 1 1 655.43 16.30 1 -1 1 64.09 3.00 -1 -1 -1 54.79 2.50 1 1 1 60.09 2.40 1 1 1 59.89 2.60 -2 -1 -1 15.00 1.70 2 -1 1 15.00 1.80 2 1 1 15.90 1.50 -3 -1 -1 1751.52 46.10 3 -1 1 1849.52 46.70 3 1 1 1899.81 46.00 4 -1 1 26.70 3.20 -4 -1 -1 37.80 3.60 4 1 1 20.70 2.60 -5 -1 -1 1142.79 31.90 5 -1 1 1177.28 32.40 -6 -1 -1 249.68 10.50 6 -1 1 260.57 10.90 7 -1 1 146.39 8.30 -7 -1 -1 134.29 7.90 7 1 1 129.09 7.70 8 -1 1 718.13 24.50 8 1 1 712.23 23.70 9 -1 1 0.60 3.10 9 1 1 1.30 2.80 9 1 1 1.50 3.00 10 -1 1 201.38 12.40 10 1 1 175.98 11.30 11 -1 1 14.10 5.70 11 -2 -1 89.09 11.10 10 -2 -1 518.95 22.70 -10 -2 1 536.75 22.10 9 -2 -1 191.68 12.40 -9 -2 1 207.18 12.20 -8 -2 1 372.76 16.10 8 -2 -1 368.86 16.80 8 2 -1 357.86 13.10 -7 -2 1 151.58 9.10 7 -2 -1 137.39 9.30 7 2 -1 123.39 6.50 6 -2 -1 1028.50 30.60 -6 -2 1 921.21 29.20 6 2 -1 951.00 26.60 -5 -2 1 851.71 25.90 5 -2 -1 905.61 26.70 5 2 -1 802.42 23.20 -4 -2 1 438.06 15.00 4 -2 -1 438.06 15.30 4 2 -1 443.16 13.10 3 -2 -1 4229.98 105.39 -3 -2 1 4194.18 104.89 3 2 -1 4301.87 103.19 -2 -2 1 915.51 25.40 2 -2 -1 957.10 25.90 2 2 -1 908.61 22.40 2 2 -1 925.51 24.10 -1 -2 1 1419.26 37.70 -1 -2 1 1503.35 35.00 1 -2 -1 1437.66 37.80 1 2 -1 1444.46 36.50 0 -2 1 628.24 17.90 0 -2 -1 638.34 17.70 0 2 1 609.04 16.70 0 2 1 615.44 16.20 1 -2 1 3294.37 81.79 -1 -2 -1 3329.27 81.09 1 2 1 3268.97 80.39 1 2 1 3299.67 79.39 2 -2 1 8042.90 194.78 3 -2 1 314.47 11.30 -3 -2 -1 309.37 10.40 3 2 1 306.67 10.10 3 2 1 303.37 9.20 4 -2 1 357.46 13.20 -4 -2 -1 359.76 12.40 4 2 1 385.96 12.10 4 2 1 369.56 11.30 -5 -2 -1 24.30 3.50 5 -2 1 18.70 3.40 5 2 1 17.20 2.50 5 2 1 19.50 2.90 6 -2 1 942.11 29.60 -6 -2 -1 968.80 28.70 6 2 1 1000.90 28.00 6 2 1 981.00 27.40 -7 -2 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0 4 9 65.39 7.40 1 -4 9 217.08 11.40 1 -4 9 191.68 11.30 1 4 9 204.78 11.80 1 4 9 206.78 10.40 2 -4 9 334.57 15.40 2 4 9 350.26 15.70 2 4 9 315.37 14.30 3 -4 9 10.90 4.50 3 4 9 12.80 4.30 3 4 9 10.50 4.40 4 -4 9 18.50 5.50 4 4 9 20.50 5.50 4 4 9 10.60 4.30 5 -4 9 13.70 5.50 5 4 9 17.10 5.30 6 -4 9 3.30 5.00 6 4 9 8.90 4.90 -7 -5 9 23.30 7.30 7 -5 -9 19.70 7.40 -6 -5 9 18.80 6.60 6 -5 -9 20.10 7.20 5 -5 -9 232.78 15.40 -5 -5 9 222.88 14.90 -4 -5 9 341.27 17.60 -4 5 9 314.27 16.60 -3 -5 9 17.30 5.60 -3 5 9 15.40 5.30 -2 -5 9 642.54 24.80 -2 5 9 652.43 24.60 -1 -5 9 99.19 9.70 -1 5 9 97.29 9.70 0 -5 9 223.38 12.80 0 5 9 212.58 11.00 0 5 9 229.68 12.70 1 -5 9 2.60 3.60 1 -5 9 4.30 3.90 1 5 9 6.30 4.00 1 5 9 12.50 4.00 2 -5 9 671.03 24.30 2 5 9 663.13 23.90 3 -5 9 1151.48 36.20 3 5 9 1085.69 35.80 4 -5 9 147.49 11.40 4 5 9 157.68 11.40 5 -5 9 131.29 11.80 5 5 9 151.48 13.20 6 -6 -9 11.40 6.20 -5 -6 9 92.19 11.70 5 -6 -9 79.49 12.20 -4 -6 9 843.82 32.10 -3 -6 9 1522.65 48.10 -3 6 9 1475.55 46.40 -2 -6 9 418.56 20.00 -2 6 9 431.96 19.10 -1 -6 9 0.40 4.30 -1 6 9 0.80 3.80 0 -6 9 46.50 7.70 0 6 9 42.70 6.00 1 -6 9 691.13 26.40 1 6 9 683.33 24.60 2 -6 9 891.61 35.50 2 6 9 911.21 30.80 3 6 9 0.70 4.00 4 -6 9 100.49 10.40 -2 -7 9 50.89 8.90 -1 -7 9 73.69 9.90 0 -7 9 131.59 13.00 1 -7 9 250.17 15.90 1 7 9 228.78 13.40 2 -7 9 308.47 17.50 2 7 9 291.87 17.00 -9 0 10 779.32 32.10 -8 0 10 548.75 24.70 -7 0 10 106.29 10.40 -7 0 10 122.19 12.00 -6 0 10 21.40 5.40 -6 0 10 31.00 6.50 -5 0 10 722.23 26.50 -5 0 10 813.22 27.60 -4 0 10 4542.25 120.79 -4 0 10 4870.91 120.89 -3 0 10 2703.63 72.39 -3 0 10 2773.52 73.99 -2 0 10 545.55 20.70 -1 0 10 281.17 13.80 0 0 10 1725.03 49.80 1 0 10 3591.14 94.59 2 0 10 1069.49 34.30 3 0 10 9.90 4.70 4 0 10 0.00 4.10 5 0 10 708.43 26.70 6 0 10 647.24 25.90 7 0 10 38.00 7.90 -9 -1 10 1194.98 41.80 9 -1 -10 1165.98 42.40 -8 -1 10 853.31 32.20 8 -1 -10 853.91 32.90 -7 -1 10 394.06 19.00 7 -1 -10 400.56 19.50 -7 -1 10 369.96 17.30 -7 1 10 370.06 18.40 -6 -1 10 1407.46 42.40 6 -1 -10 1415.86 44.50 -6 -1 10 1383.66 43.50 -6 1 10 1365.56 43.20 -5 -1 10 1728.43 48.80 -5 -1 10 1700.53 47.90 -5 1 10 1475.55 47.70 -4 -1 10 392.36 16.60 -4 -1 10 371.96 16.40 -4 1 10 387.86 17.10 -3 -1 10 12.20 4.20 -3 -1 10 14.40 4.10 -3 1 10 16.10 4.90 -2 -1 10 69.19 7.60 -2 -1 10 61.39 6.10 -2 1 10 55.39 6.90 -1 -1 10 118.89 9.00 -1 1 10 113.89 9.00 0 -1 10 35.20 5.90 0 1 10 32.80 5.50 1 -1 10 536.65 21.20 1 1 10 583.14 21.70 2 -1 10 1815.52 54.29 2 1 10 1982.00 54.79 3 -1 10 1562.84 46.40 3 1 10 1497.15 45.80 4 -1 10 326.17 16.60 4 1 10 338.37 16.50 5 -1 10 538.15 22.50 5 1 10 503.25 21.80 6 -1 10 1110.79 37.80 6 1 10 1089.09 37.10 7 1 10 1482.15 47.20 9 -2 -10 4.20 6.60 8 -2 -10 144.99 15.30 -8 -2 10 159.18 14.50 7 -2 -10 294.07 17.90 -7 -2 10 279.07 16.20 -6 -2 10 836.92 28.10 -6 -2 10 821.42 30.00 6 -2 -10 850.21 32.10 -6 2 10 808.02 29.80 -5 -2 10 540.05 21.80 -5 -2 10 551.24 20.90 5 -2 -10 585.84 23.80 -5 2 10 561.84 22.80 4 -2 -10 1085.69 34.30 -4 -2 10 1064.49 32.70 -4 -2 10 1012.80 33.00 -4 2 10 967.50 33.50 -3 -2 10 1682.63 48.40 -3 -2 10 1668.03 48.10 -3 2 10 1736.83 49.99 -2 -2 10 1918.61 52.59 -2 -2 10 1886.31 53.39 -2 2 10 1922.21 54.89 -1 -2 10 2249.47 61.59 -1 2 10 2218.48 62.29 0 -2 10 1423.46 43.60 0 2 10 1515.85 44.50 0 2 10 1520.65 40.60 1 -2 10 1438.36 42.40 1 2 10 1379.06 42.10 1 2 10 1377.06 39.10 2 -2 10 740.83 26.20 2 2 10 729.43 25.90 2 2 10 687.63 23.40 3 -2 10 657.83 24.40 3 2 10 606.04 23.60 4 -2 10 357.06 17.20 4 2 10 351.66 16.80 5 -2 10 66.99 8.80 5 2 10 74.29 8.90 6 -2 10 28.50 7.00 6 2 10 39.90 7.30 7 2 10 21.90 6.30 8 -3 -10 1223.98 46.90 -8 -3 10 1363.46 44.90 -7 -3 10 1635.24 50.09 7 -3 -10 1471.05 51.99 -6 -3 10 493.35 21.90 6 -3 -10 496.65 23.90 -6 3 10 508.35 22.30 5 -3 -10 6.70 4.60 -5 -3 10 3.80 4.40 -5 3 10 4.70 4.70 -4 -3 10 91.89 9.40 -4 -3 10 77.49 8.70 -4 3 10 82.89 8.90 -3 -3 10 591.74 21.40 -3 -3 10 581.84 22.30 -3 3 10 629.24 23.70 -2 -3 10 301.37 13.90 -2 -3 10 305.97 14.20 -2 3 10 308.97 15.40 -1 -3 10 371.16 15.90 -1 -3 10 388.96 15.60 -1 3 10 336.57 16.40 0 -3 10 1387.76 40.70 0 3 10 1323.27 41.20 0 3 10 1331.37 41.20 1 -3 10 51.99 6.90 1 3 10 46.20 5.40 1 3 10 61.89 7.80 2 -3 10 18.30 5.20 2 3 10 12.00 4.60 2 3 10 22.50 4.60 3 -3 10 165.78 11.70 3 3 10 195.38 12.10 3 3 10 186.08 11.10 4 -3 10 1704.33 50.79 4 3 10 1708.13 49.99 4 3 10 1589.94 48.80 5 -3 10 1958.00 57.69 5 3 10 1911.41 56.69 5 3 10 1924.71 56.39 6 -3 10 291.67 26.60 6 3 10 255.37 15.00 6 3 10 275.97 16.80 8 -4 -10 8.30 6.80 7 -4 -10 415.66 23.80 -7 -4 10 478.05 22.50 -6 -4 10 1287.07 43.00 6 -4 -10 1313.37 45.70 5 -4 -10 640.14 26.80 -5 -4 10 593.14 25.10 -5 4 10 662.63 25.80 -4 -4 10 63.59 8.60 -4 4 10 56.29 7.90 -3 -4 10 533.25 21.70 -3 4 10 527.05 21.90 -2 -4 10 2669.73 72.99 -2 4 10 2644.34 73.49 -1 -4 10 2688.53 72.49 -1 -4 10 2611.44 71.39 -1 4 10 2674.43 73.49 0 -4 10 912.81 29.90 0 4 10 909.51 31.10 1 -4 10 108.79 9.80 1 4 10 105.99 10.20 1 4 10 120.59 8.20 2 -4 10 426.26 18.50 2 4 10 409.96 18.30 2 4 10 413.46 17.10 3 -4 10 1439.56 43.80 3 4 10 1364.96 42.50 3 4 10 1422.16 43.50 4 -4 10 606.04 24.60 4 4 10 585.04 23.50 4 4 10 641.94 26.80 5 -4 10 11.90 5.40 5 4 10 12.60 5.10 7 -5 -10 736.33 33.40 -6 -5 10 262.77 17.10 6 -5 -10 291.07 18.80 -5 -5 10 164.18 13.30 -4 -5 10 196.78 13.90 -4 5 10 216.38 14.00 -3 -5 10 273.37 15.70 -3 5 10 275.57 15.50 -2 -5 10 57.09 8.10 -2 5 10 58.89 8.00 -1 -5 10 43.90 7.30 -1 5 10 34.70 6.50 0 -5 10 207.78 12.80 0 5 10 196.48 12.50 1 -5 10 213.88 13.90 1 5 10 227.48 12.00 1 5 10 194.68 12.60 2 -5 10 92.49 9.30 2 5 10 87.19 8.90 3 -5 10 322.87 16.50 3 5 10 312.57 16.10 4 -5 10 663.53 25.90 4 5 10 591.54 24.80 -4 -6 10 892.21 33.80 -3 -6 10 457.05 21.90 -3 6 10 454.75 21.00 -2 -6 10 337.77 18.00 -2 6 10 323.47 17.00 -1 -6 10 235.08 14.90 -1 6 10 240.88 14.50 0 -6 10 401.86 19.40 1 6 10 554.14 21.70 2 6 10 466.85 20.20 3 6 10 62.19 8.90 0 -7 10 145.89 14.20 -8 0 11 4.20 5.40 -7 0 11 3.50 4.50 -7 0 11 0.10 4.20 -6 0 11 -1.70 4.00 -6 0 11 -2.10 3.60 -5 0 11 2.10 3.80 -5 0 11 2.30 4.00 -4 0 11 -0.60 3.70 -4 0 11 2.80 3.20 -3 0 11 1.50 4.00 -2 0 11 4.20 4.00 -1 0 11 5.40 4.10 0 0 11 9.00 4.30 1 0 11 4.20 4.40 2 0 11 5.40 4.60 3 0 11 3.00 4.20 4 0 11 1.70 4.60 5 0 11 -4.90 4.00 6 0 11 0.80 5.50 -8 -1 11 241.78 15.70 8 -1 -11 247.68 16.40 -7 -1 11 97.99 10.70 7 -1 -11 119.29 12.40 -7 -1 11 96.19 10.00 -7 1 11 93.69 10.40 6 -1 -11 142.29 11.50 -6 -1 11 152.68 11.40 -6 -1 11 156.08 11.40 -6 1 11 147.09 11.50 -5 -1 11 5.80 3.90 -5 -1 11 -1.10 3.70 5 -1 -11 4.80 3.70 -5 1 11 6.30 4.80 -4 -1 11 429.46 17.60 -4 -1 11 385.26 17.70 -4 1 11 412.66 18.80 -3 -1 11 350.26 16.20 -3 1 11 347.27 16.60 -2 -1 11 0.30 3.60 -2 1 11 0.60 3.80 -1 -1 11 406.76 17.80 -1 1 11 400.86 17.80 0 -1 11 14.00 4.80 0 1 11 20.80 5.10 1 -1 11 532.15 21.70 1 1 11 536.85 21.60 2 -1 11 244.18 14.20 2 1 11 249.28 14.00 3 -1 11 214.78 13.40 3 1 11 233.28 13.60 4 -1 11 434.36 20.40 4 1 11 431.36 19.90 5 -1 11 33.50 7.60 5 1 11 39.50 7.30 6 1 11 49.00 8.50 8 -2 -11 22.20 7.10 -8 -2 11 14.00 6.20 -7 -2 11 491.85 22.80 7 -2 -11 591.44 25.80 -7 2 11 516.05 23.50 -6 -2 11 210.58 13.60 6 -2 -11 208.88 14.40 -6 -2 11 228.38 14.00 -6 2 11 195.38 13.30 -5 -2 11 9.00 4.60 -5 -2 11 4.40 3.90 -5 2 11 4.20 4.80 -4 -2 11 366.06 16.10 -4 -2 11 316.97 15.50 -4 2 11 320.67 16.50 -3 -2 11 28.70 5.10 -3 -2 11 17.50 4.80 -3 2 11 33.50 6.80 -2 -2 11 1237.08 38.30 -2 2 11 1237.48 39.40 -1 -2 11 116.79 10.40 -1 2 11 99.49 9.60 0 -2 11 22.10 5.60 0 2 11 17.50 5.50 1 -2 11 66.59 8.30 1 2 11 73.19 8.80 1 2 11 73.39 6.60 2 -2 11 56.89 8.10 2 2 11 67.59 6.90 3 -2 11 634.54 25.30 3 2 11 651.93 22.80 3 2 11 611.34 24.60 4 -2 11 3.80 5.10 4 2 11 3.10 4.40 5 -2 11 275.27 16.40 5 2 11 269.07 15.70 6 2 11 10.60 5.20 8 -3 -11 169.38 16.80 -7 -3 11 172.18 13.50 7 -3 -11 148.29 15.50 6 -3 -11 7.70 5.10 -6 -3 11 -0.10 4.40 -6 3 11 2.40 4.60 -5 -3 11 22.80 5.90 -5 3 11 25.60 6.80 -4 -3 11 523.65 21.00 -4 3 11 456.75 21.20 -3 -3 11 85.19 8.60 -3 -3 11 96.89 9.50 -3 3 11 67.69 8.50 -2 -3 11 -2.20 5.40 -2 -3 11 1.80 3.80 -2 3 11 0.50 4.10 -1 -3 11 103.59 9.50 -1 3 11 108.69 10.20 0 -3 11 46.30 6.70 0 3 11 42.30 6.90 1 -3 11 335.37 16.40 1 3 11 334.37 17.00 1 3 11 324.77 16.50 2 -3 11 17.50 5.50 2 3 11 13.00 5.20 2 3 11 12.70 4.20 3 -3 11 169.28 11.90 3 3 11 153.78 10.50 3 3 11 176.78 12.30 4 -3 11 297.97 16.50 4 3 11 334.17 16.10 4 3 11 296.27 16.30 5 3 11 111.29 10.70 5 3 11 110.89 11.40 6 3 11 1.80 5.00 7 -4 -11 -0.80 5.40 -6 -4 11 8.90 5.70 -6 4 11 5.10 5.40 -5 -4 11 198.98 13.90 -5 4 11 186.48 13.80 -4 -4 11 124.89 11.90 -4 4 11 146.89 13.20 -3 -4 11 71.09 8.80 -3 4 11 70.79 9.20 -2 -4 11 111.99 9.60 -2 4 11 106.99 11.10 -1 -4 11 213.38 12.50 -1 4 11 215.28 13.60 0 -4 11 583.84 22.30 0 4 11 543.65 23.00 1 -4 11 389.06 18.00 1 4 11 367.76 18.00 2 -4 11 84.29 9.60 2 4 11 95.99 8.70 2 4 11 92.19 9.80 3 -4 11 48.40 7.90 3 4 11 53.79 7.40 3 4 11 55.49 8.20 4 -4 11 107.89 11.20 4 4 11 108.49 10.40 -5 -5 11 316.07 18.40 -5 5 11 296.97 19.70 -4 -5 11 7.60 5.60 -4 5 11 10.40 6.10 -3 -5 11 91.29 10.70 -3 5 11 122.09 12.30 -2 -5 11 48.80 8.10 -2 5 11 55.49 8.70 -1 5 11 463.05 20.90 0 5 11 21.50 6.10 1 5 11 340.37 17.50 2 -5 11 555.04 22.90 2 5 11 536.95 21.70 3 -5 11 -0.80 4.20 3 5 11 -1.80 4.00 -3 -6 11 103.39 11.80 -3 6 11 91.99 11.10 -2 -6 11 13.90 6.30 -2 6 11 11.80 5.70 -1 -6 11 169.18 14.00 -1 6 11 194.68 15.30 -8 0 12 366.96 20.50 -7 0 12 150.18 13.20 -7 0 12 138.69 13.30 -6 0 12 86.49 9.80 -6 0 12 99.09 10.60 -5 0 12 1048.50 35.60 -4 0 12 889.41 31.60 -3 0 12 99.69 9.80 -2 0 12 148.39 11.50 -1 0 12 1806.22 53.49 0 0 12 2785.02 77.19 1 0 12 998.00 34.40 2 0 12 225.08 14.00 3 0 12 320.27 17.40 4 0 12 1468.15 47.20 8 -1 -12 323.07 18.90 -8 -1 12 321.47 20.80 7 -1 -12 1552.64 49.50 -7 -1 12 1495.85 47.40 -7 -1 12 1564.84 48.70 -7 1 12 1464.15 48.30 -6 -1 12 1958.80 55.99 -6 -1 12 1850.21 55.79 -6 1 12 1825.12 56.79 -5 -1 12 990.00 33.30 -5 -1 12 986.80 33.90 -5 1 12 1008.60 35.00 -4 -1 12 272.37 15.20 -4 1 12 284.67 16.10 -3 -1 12 648.14 25.10 -3 1 12 678.63 26.00 -2 -1 12 1518.55 45.60 -2 1 12 1442.76 45.80 -1 -1 12 717.33 26.60 -1 1 12 720.53 27.00 0 -1 12 33.30 6.70 0 1 12 31.70 6.20 1 -1 12 264.27 14.80 1 1 12 250.67 14.60 2 -1 12 9.80 5.50 2 1 12 4.80 5.00 3 -1 12 71.69 9.70 3 1 12 88.89 10.60 4 -1 12 94.89 11.30 4 1 12 86.79 10.40 8 -2 -12 22.70 7.80 7 -2 -12 -2.50 4.80 -7 -2 12 5.10 4.90 -7 2 12 4.70 9.50 -6 -2 12 5.70 5.00 -6 2 12 13.50 5.60 -5 -2 12 66.49 8.70 -5 -2 12 61.69 8.20 -5 2 12 47.10 7.80 -4 -2 12 106.09 10.10 -4 2 12 94.49 10.20 -3 -2 12 640.14 24.70 -3 2 12 663.83 26.20 -2 -2 12 804.22 28.50 -2 2 12 803.12 29.80 -1 -2 12 898.21 30.90 -1 2 12 876.21 31.70 0 -2 12 782.72 28.60 0 2 12 779.42 28.90 1 -2 12 1021.70 35.80 1 2 12 1150.08 37.10 2 -2 12 1509.25 47.60 2 2 12 1553.64 47.90 2 2 12 1531.85 44.20 3 -2 12 763.42 29.30 3 2 12 749.73 25.90 3 2 12 743.23 28.80 4 -2 12 575.74 25.80 4 2 12 604.64 25.30 4 2 12 618.24 23.10 -7 -3 12 500.45 33.20 -6 -3 12 295.77 17.10 -6 3 12 332.87 21.40 -5 -3 12 1046.30 36.40 -5 3 12 1111.79 38.40 -4 -3 12 1913.51 56.89 -4 3 12 2000.40 59.19 -3 -3 12 493.35 20.90 -3 3 12 540.05 23.20 -2 -3 12 -0.70 3.90 -2 3 12 0.70 4.80 -1 -3 12 11.30 4.70 -1 3 12 8.60 5.30 0 -3 12 169.68 12.10 0 3 12 157.38 12.40 1 -3 12 381.46 18.60 1 3 12 408.46 19.30 2 -3 12 10.40 5.60 2 3 12 9.60 5.50 3 -3 12 584.84 25.10 3 3 12 597.24 23.00 3 3 12 621.14 25.10 4 3 12 392.66 19.90 4 3 12 438.66 19.20 -6 -4 12 1.50 5.90 -5 -4 12 80.29 10.00 -4 -4 12 34.70 7.50 -4 4 12 40.80 8.50 -3 4 12 1003.40 35.80 -2 4 12 1249.77 41.70 -1 -4 12 240.78 15.50 -1 4 12 246.18 15.30 0 -4 12 132.59 11.60 0 4 12 155.98 13.30 1 -4 12 868.41 31.00 1 4 12 855.51 31.60 2 -4 12 1747.43 53.49 2 4 12 1752.12 53.59 3 -4 12 923.41 36.90 3 4 12 972.20 32.70 3 4 12 968.70 34.20 -4 -5 12 653.83 27.50 -3 -5 12 589.24 24.90 -3 5 12 527.25 25.00 -2 5 12 166.78 13.30 -1 5 12 28.50 7.00 0 5 12 136.99 12.80 1 5 12 104.09 11.00 2 -5 12 4.60 5.20 -7 0 13 -4.10 5.70 -7 0 13 10.10 8.30 -6 0 13 5.50 5.60 -5 0 13 1.30 4.70 -4 0 13 1.40 4.90 -3 0 13 -9.00 3.20 -2 0 13 1.90 5.00 -1 0 13 3.00 4.40 0 0 13 2.40 5.10 1 0 13 1.00 5.20 2 0 13 0.30 4.90 3 0 13 -1.60 5.80 -7 -1 13 75.69 10.20 -7 -1 13 85.09 10.70 -6 -1 13 4.90 5.20 -6 1 13 10.30 6.40 -5 -1 13 214.28 14.30 -5 1 13 224.78 15.30 -4 -1 13 203.38 14.00 -4 1 13 225.18 15.10 -3 -1 13 5.40 4.90 -3 1 13 4.80 5.10 -2 -1 13 153.38 12.10 -2 1 13 169.98 13.20 -1 -1 13 6.20 4.90 -1 1 13 5.90 5.20 0 -1 13 342.77 18.10 0 1 13 354.86 18.40 1 -1 13 101.99 10.80 1 1 13 111.99 11.70 2 -1 13 3.30 5.40 2 1 13 9.80 6.00 3 1 13 137.09 15.00 -6 -2 13 137.99 12.00 -5 -2 13 88.19 10.10 -5 2 13 112.59 11.70 -4 -2 13 324.37 16.90 -4 2 13 293.97 17.60 -3 -2 13 279.67 15.60 -3 2 13 268.07 16.60 -2 -2 13 1.10 4.50 -2 2 13 6.10 5.50 -1 -2 13 77.59 9.50 -1 2 13 80.79 10.10 0 -2 13 6.60 5.20 0 2 13 -1.10 4.80 1 -2 13 860.91 31.40 1 2 13 794.12 30.60 2 -2 13 359.56 19.20 2 2 13 377.46 19.50 4 2 13 194.48 19.10 -6 -3 13 42.50 8.60 -4 3 13 363.46 31.70 -3 -3 13 167.08 12.40 -3 3 13 130.19 12.60 -2 -3 13 33.70 6.70 -2 3 13 35.30 7.50 -1 -3 13 17.50 5.80 -1 3 13 16.50 6.60 0 -3 13 185.58 13.60 0 3 13 217.68 14.80 1 -3 13 76.89 10.00 1 3 13 94.49 10.90 2 -3 13 -1.30 5.90 2 3 13 6.00 5.30 -5 -4 13 7.00 5.50 -2 4 13 -1.80 8.80 -1 4 13 278.57 18.80 0 -4 13 161.98 12.60 0 4 13 143.19 13.80 1 -4 13 41.90 7.90 1 4 13 35.80 12.60 -4 0 14 187.98 14.50 -3 0 14 12.50 6.40 -2 0 14 897.41 33.50 -1 0 14 574.84 24.70 0 0 14 96.99 11.20 -5 -1 14 309.97 18.00 -4 -1 14 781.12 30.40 -3 -1 14 1386.76 45.50 -3 1 14 1417.56 49.70 -2 -1 14 1630.64 50.79 -2 1 14 1574.54 51.29 -1 -1 14 425.86 20.80 -1 1 14 416.96 21.40 0 -1 14 88.59 10.30 -5 -2 14 29.90 7.40 -4 -2 14 -5.10 4.20 -3 -2 14 11.30 5.90 -2 -2 14 45.90 8.20 -1 -2 14 99.59 11.00 0 -2 14 374.16 21.90 -2 -3 14 175.28 13.10 -1 -3 14 1061.69 37.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 45303 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 Sn1 Sn 0.53063(2) 0.23226(2) 0.20453(2) 0.01123(6) Uani 1 1 d . . . . . Br1 Br 0.70994(3) 0.38770(3) 0.38026(2) 0.01662(7) Uani 1 1 d . . . . . O1 O 0.34950(18) 0.3917(2) 0.24506(14) 0.0124(4) Uani 1 1 d . . . . . O2 O 0.09259(18) 0.3154(2) 0.44176(14) 0.0161(4) Uani 1 1 d . . . . . O3 O 0.45085(18) 0.0874(2) 0.35067(14) 0.0130(4) Uani 1 1 d . . . . . C1 C 0.2806(3) 0.3199(3) 0.3263(2) 0.0116(5) Uani 1 1 d . . . . . C2 C 0.1582(3) 0.3939(3) 0.3576(2) 0.0143(5) Uani 1 1 d . . . . . C3 C 0.1480(3) 0.1676(4) 0.4959(2) 0.0168(5) Uani 1 1 d . . . . . H1 H 0.101882 0.119606 0.556289 0.020 Uiso 1 1 calc R U . . . C4 C 0.2659(3) 0.0826(3) 0.4697(2) 0.0149(5) Uani 1 1 d . . . . . H2 H 0.300209 -0.024473 0.509003 0.018 Uiso 1 1 calc R U . . . C5 C 0.3374(3) 0.1571(3) 0.3820(2) 0.0116(5) Uani 1 1 d . . . . . C6 C 0.0826(3) 0.5592(4) 0.3096(2) 0.0193(6) Uani 1 1 d . . . . . H5 H -0.020667 0.534823 0.292781 0.029 Uiso 1 1 calc R U . . . H4 H 0.119100 0.594159 0.238554 0.029 Uiso 1 1 calc R U . . . H3 H 0.099373 0.657637 0.365791 0.029 Uiso 1 1 calc R U . . . 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 Sn1 0.01158(10) 0.01078(10) 0.01188(10) 0.00001(6) 0.00360(7) 0.00041(6) Br1 0.01551(14) 0.01599(14) 0.01730(14) -0.00017(9) -0.00136(10) -0.00250(9) O1 0.0128(9) 0.0122(9) 0.0129(9) 0.0014(6) 0.0044(7) 0.0011(7) O2 0.0124(9) 0.0212(10) 0.0157(9) 0.0014(7) 0.0059(7) -0.0003(7) O3 0.0131(9) 0.0122(9) 0.0143(9) 0.0004(7) 0.0047(7) 0.0010(7) C1 0.0119(12) 0.0119(12) 0.0112(12) -0.0024(9) 0.0021(9) -0.0033(9) C2 0.0134(12) 0.0170(13) 0.0127(12) -0.0007(9) 0.0027(10) -0.0034(10) C3 0.0168(13) 0.0184(14) 0.0157(13) 0.0035(10) 0.0039(11) -0.0026(10) C4 0.0169(13) 0.0146(12) 0.0130(12) 0.0016(9) 0.0014(10) -0.0002(10) C5 0.0118(12) 0.0109(12) 0.0115(12) -0.0036(9) 0.0002(9) -0.0034(9) C6 0.0142(13) 0.0226(14) 0.0221(14) 0.0044(11) 0.0059(11) 0.0057(11) 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' 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' Sn Sn -0.6537 1.4246 '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 O1 Sn1 O3 74.65(6) . . ? O1 Sn1 Br1 91.50(4) . . ? O3 Sn1 Br1 82.01(4) . . ? C1 O1 Sn1 114.39(14) . . ? C3 O2 C2 120.5(2) . . ? C5 O3 Sn1 114.12(14) . . ? O1 C1 C2 122.9(2) . . ? O1 C1 C5 118.2(2) . . ? C2 C1 C5 119.0(2) . . ? O2 C2 C1 120.4(2) . . ? O2 C2 C6 112.5(2) . . ? C1 C2 C6 127.1(2) . . ? O2 C3 C4 123.6(2) . . ? O2 C3 H1 118.2 . . ? C4 C3 H1 118.2 . . ? C3 C4 C5 118.3(2) . . ? C3 C4 H2 120.8 . . ? C5 C4 H2 120.8 . . ? O3 C5 C4 123.4(2) . . ? O3 C5 C1 118.4(2) . . ? C4 C5 C1 118.2(2) . . ? C2 C6 H5 109.5 . . ? C2 C6 H4 109.5 . . ? H5 C6 H4 109.5 . . ? C2 C6 H3 109.5 . . ? H5 C6 H3 109.5 . . ? H4 C6 H3 109.5 . . ? 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 Sn1 O1 2.1788(16) . ? Sn1 O3 2.2390(17) . ? Sn1 Br1 2.7272(4) . ? O1 C1 1.336(3) . ? O2 C3 1.333(3) . ? O2 C2 1.365(3) . ? O3 C5 1.285(3) . ? C1 C2 1.371(3) . ? C1 C5 1.436(3) . ? C2 C6 1.485(3) . ? C3 C4 1.347(4) . ? C3 H1 0.9500 . ? C4 C5 1.417(3) . ? C4 H2 0.9500 . ? C6 H5 0.9800 . ? C6 H4 0.9800 . ? C6 H3 0.9800 . ?