#------------------------------------------------------------------------------ #$Date: 2019-10-28 03:22:14 +0200 (Mon, 28 Oct 2019) $ #$Revision: 219628 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/00/02/8000283.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_8000283 loop_ _publ_author_name 'Tang, Zheng' 'Gao, Kai-Ge' 'Sun, Xiao-Fan' 'Yang, Xing-Ming' 'Wu, Yi-Zhang' 'Gao, Zhang-Ran' 'Cai, Hong-Ling' 'Wu, X. S.' _publ_section_title ; High-Temperature Molecular Ferroelectric Tris(2-hydroxyethyl) Ammonium Bromide with Dielectric Relaxation. ; _journal_name_full 'The journal of physical chemistry letters' _journal_page_first 6650 _journal_page_last 6655 _journal_paper_doi 10.1021/acs.jpclett.9b02875 _journal_year 2019 _chemical_formula_sum 'C54 H0 Br3 N6 O36 Th Z at2 ca2 de di e3 ed2 er in is lc ll lu of rd se so th ua ul us va vi y' _chemical_formula_weight 1548.30 _space_group_crystal_system trigonal _space_group_IT_number 166 _space_group_name_Hall '-R 3 2"' _space_group_name_H-M_alt 'R -3 m :H' _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 8.4617(6) _cell_length_b 8.4617(6) _cell_length_c 11.6938(14) _cell_measurement_reflns_used 2275 _cell_measurement_temperature 435(2) _cell_measurement_theta_max 30.129 _cell_measurement_theta_min 25.242 _cell_volume 725.11(11) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 435(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type Rigaku _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0820 _diffrn_reflns_av_unetI/netI 0.0370 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 2275 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.129 _diffrn_reflns_theta_min 3.281 _exptl_absorpt_coefficient_mu 4.401 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 3.546 _exptl_crystal_description bulk _exptl_crystal_F_000 513 _refine_diff_density_max 1.751 _refine_diff_density_min -1.267 _refine_diff_density_rms 0.385 _refine_ls_extinction_coef 0.16(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.301 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 31 _refine_ls_number_reflns 285 _refine_ls_number_restraints 37 _refine_ls_restrained_S_all 1.254 _refine_ls_R_factor_all 0.1119 _refine_ls_R_factor_gt 0.1115 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2630 _refine_ls_wR_factor_ref 0.2634 _reflns_Friedel_coverage 0.000 _reflns_number_gt 282 _reflns_number_total 285 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jz9b02875_si_002.cif _cod_data_source_block 1 _cod_original_cell_volume 725.11(16) _cod_original_formula_sum 'C54 H0 Br3 N6 O36 (The calculated Z value is usually deviated in the case of disorder.)' _cod_database_code 8000283 _shelx_shelxl_version_number 2014/7 _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_res_file ; 1.res created by SHELXL-2014/7 TITL 1 in R-3m CELL 0.71073 8.46174 8.46174 11.69381 90.0000 90.0000 120.0000 ZERR 3.00 0.00062 0.00062 0.00140 0.0000 0.0000 0.0000 LATT 3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM Y, X, -Z SYMM X-Y, -Y, -Z SYMM -X, -X+Y, -Z SFAC C H N O BR UNIT 6 0 1 3 1 L.S. 800 BOND ACTA SIMU DELU EADP O1 O1' FMAP 2 PLAN 20 WGHT 0.200000 EXTI 0.156569 FVAR 0.83150 BR1 5 0.000000 0.000000 0.000000 10.08333 0.04281 0.04281 = 0.04392 0.00000 0.00000 0.02141 N1 3 0.333333 0.666667 0.030758 10.16667 0.07732 0.07732 = 0.06645 0.00000 0.00000 0.03866 C2 1 0.498629 0.501371 0.065454 10.50000 0.11201 0.11201 = 0.11616 -0.00623 0.00623 0.07777 C1 1 0.484112 0.631153 -0.004729 11.00000 0.09981 0.10854 = 0.12833 0.00382 0.00760 0.05205 PART 1 O1 4 0.477368 0.522632 0.187869 10.50000 0.17487 0.17487 = 0.11122 0.00145 -0.00145 0.06421 PART 2 O1' 4 0.587726 0.592334 0.160828 10.50000 0.17487 0.17487 = 0.11122 0.00145 -0.00145 0.06421 PART 0 HKLF 4 REM 1 in R-3m REM R1 = 0.1115 for 282 Fo > 4sig(Fo) and 0.1119 for all 285 data REM 31 parameters refined using 37 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.751, deepest hole -1.267, 1-sigma level 0.385 Q1 1 0.0000 0.0000 0.0592 10.16667 0.05 1.75 Q2 1 0.0892 0.0892 0.0000 10.50000 0.05 1.62 Q3 1 0.3333 0.6667 0.1092 10.16667 0.05 0.75 Q4 1 0.5630 0.4370 0.0898 10.50000 0.05 0.62 Q5 1 0.4981 0.5019 0.3023 10.50000 0.05 0.57 Q6 1 0.3617 0.4653 0.0862 11.00000 0.05 0.53 Q7 1 0.4052 0.4052 0.0000 10.50000 0.05 0.52 Q8 1 0.6229 0.6619 0.0685 11.00000 0.05 0.50 Q9 1 0.3942 0.3569 0.0570 11.00000 0.05 0.44 Q10 1 0.4196 0.5804 0.1149 10.50000 0.05 0.40 Q11 1 0.5668 0.4332 0.2710 10.50000 0.05 0.37 Q12 1 -0.0879 -0.1758 0.0859 10.50000 0.05 0.35 Q13 1 0.5849 0.7471 0.0456 11.00000 0.05 0.35 Q14 1 0.6867 0.6867 0.0000 10.50000 0.05 0.30 Q15 1 0.4764 0.6933 -0.0858 11.00000 0.05 0.18 Q16 1 0.2826 0.5653 -0.0323 10.50000 0.05 0.17 Q17 1 0.3665 0.6335 -0.0476 10.50000 0.05 0.14 Q18 1 0.5730 0.7865 -0.1067 10.50000 0.05 0.08 Q19 1 0.6046 0.3954 0.1463 10.50000 0.05 0.05 Q20 1 0.6745 0.8373 -0.0645 10.50000 0.05 0.02 ; _shelx_res_checksum 38997 _shelx_hkl_file ; 0 0 -15 140.98 24.35 0 0 -12 629.12 33.60 0 0 -9 745.67 33.88 0 0 -6 7048.65 224.15 0 0 -6 5563.08 226.17 0 0 -3 4493.17 156.08 0 0 -3 4944.92 157.49 0 0 3 4965.28 149.82 0 0 3 4213.68 147.64 0 0 6 4960.84 157.19 0 0 6 4381.68 152.85 0 0 9 488.01 26.23 0 0 12 518.21 31.22 0 0 15 89.68 24.23 -1 0 -16 73.17 24.75 0 1 -16 54.53 24.23 1 -1 -16 73.21 22.39 0 1 -13 204.11 23.02 -1 0 -13 180.72 22.88 1 -1 -13 183.62 22.16 1 -1 -10 550.90 28.43 -1 0 -10 561.19 28.96 0 1 -10 551.49 28.68 -1 0 -7 1132.07 43.70 1 -1 -7 1049.85 42.85 0 1 -7 1172.09 43.68 1 -1 -4 2407.92 87.86 -1 0 -4 2618.22 87.64 1 -1 -4 2554.84 88.78 1 -1 -4 2326.16 86.91 1 -1 -4 2780.71 88.85 -1 0 -4 2822.93 88.96 0 1 -4 2419.08 87.22 0 1 -4 2831.12 88.86 0 1 -1 693.05 19.11 0 1 -1 636.21 20.27 -1 0 -1 626.41 18.93 1 -1 -1 654.42 19.28 -1 0 -1 674.17 19.05 1 -1 -1 662.43 19.58 -1 0 2 3997.37 133.04 1 -1 2 4060.86 133.70 0 1 2 4008.98 134.16 0 1 2 4097.05 133.82 0 1 2 3738.21 133.80 1 -1 2 4027.36 134.29 -1 0 2 3848.70 133.70 1 -1 5 1269.57 14.44 0 1 5 1402.21 22.15 -1 0 5 1444.13 24.38 -1 0 5 1422.34 19.10 0 1 5 1148.51 15.37 1 -1 5 1287.30 22.46 -1 0 8 1309.68 54.81 1 -1 8 1374.72 55.37 0 1 8 1464.51 54.51 -1 0 11 309.82 23.30 1 -1 11 282.81 24.51 0 1 11 266.28 22.25 0 1 14 109.42 22.38 1 -1 14 113.70 24.08 -1 0 14 129.51 22.81 0 -1 -14 124.40 21.34 -1 1 -14 104.89 22.86 1 0 -14 99.58 21.10 1 0 -11 334.92 23.83 -1 1 -11 354.06 24.85 0 -1 -11 366.66 23.80 0 -1 -8 1653.81 64.05 1 0 -8 1777.42 64.45 -1 1 -8 1684.64 64.59 0 -1 -5 1686.20 63.84 1 0 -5 1856.37 65.36 -1 1 -5 1768.80 64.12 0 -1 -5 1823.62 62.37 -1 1 -5 1930.18 64.78 -1 1 -5 1730.13 62.12 0 -1 -5 1733.27 63.84 1 0 -5 1841.79 63.88 -1 1 -2 4860.37 164.32 -1 1 -2 4960.14 163.83 0 -1 -2 4879.54 163.83 1 0 -2 4907.90 163.44 0 -1 -2 5268.89 163.64 -1 1 -2 4958.88 163.44 1 0 -2 4801.46 165.02 0 -1 -2 5626.14 163.92 1 0 -2 4301.68 162.49 0 -1 1 977.58 38.48 1 0 1 1086.28 37.50 0 -1 1 1168.57 38.19 -1 1 1 1078.54 38.36 0 -1 1 1179.77 38.35 1 0 1 1061.48 37.97 0 -1 1 1028.74 37.62 0 -1 4 2774.38 80.63 1 0 4 2606.18 77.10 -1 1 4 2793.40 79.32 0 -1 4 2784.20 76.13 0 -1 4 2816.56 78.10 1 0 4 2958.17 79.90 1 0 7 1061.88 42.31 -1 1 7 1059.81 41.77 0 -1 7 1035.97 42.91 -1 1 10 625.51 30.46 0 -1 10 587.12 31.98 1 0 10 577.48 31.27 1 0 13 128.39 22.56 -1 1 13 158.08 21.97 0 -1 13 155.83 23.91 -1 1 16 51.09 23.85 0 -1 16 62.10 25.89 1 0 16 53.31 23.09 2 -2 -14 137.46 21.38 -2 0 -14 185.36 25.44 0 2 -14 125.76 23.89 0 2 -11 822.78 40.05 -2 0 -11 891.96 39.91 2 -2 -8 252.97 17.25 0 2 -8 282.75 18.02 -2 0 -8 274.55 18.07 2 -2 -5 3123.78 120.37 2 -2 -5 3479.85 120.73 -2 0 -5 3701.59 121.20 -2 0 -5 3435.86 119.71 2 -2 -5 3386.77 119.70 2 -2 -5 3248.43 119.68 0 2 -5 4000.92 121.50 2 -2 -2 3675.92 84.50 2 -2 -2 3439.54 82.68 -2 0 -2 3401.10 83.85 2 -2 -2 3312.73 84.24 0 2 -2 3783.59 84.27 -2 0 -2 3620.62 84.13 0 2 -2 3859.38 87.87 2 -2 1 9336.25 319.97 0 2 1 9999.00 316.95 -2 0 1 8883.61 316.76 -2 0 1 9375.40 317.12 2 -2 1 9338.88 316.71 -2 0 1 8660.47 318.16 0 2 1 9567.35 317.51 0 2 4 1613.00 56.36 0 2 4 1729.80 55.47 0 2 4 1635.55 55.75 2 -2 4 1587.50 54.98 2 -2 4 1494.52 56.43 -2 0 4 1637.65 58.31 -2 0 4 1644.05 55.25 -2 0 4 1409.94 53.51 2 -2 7 731.82 32.43 -2 0 7 752.54 33.18 0 2 7 715.30 31.14 0 2 10 475.61 26.12 -2 0 10 431.05 27.61 2 -2 10 463.85 28.32 0 2 13 150.41 20.99 -2 0 13 137.13 22.32 2 -2 13 155.24 24.32 -2 0 16 124.92 25.85 0 2 16 105.50 23.41 -1 2 -15 50.72 24.19 1 -2 -15 50.32 20.72 -1 -1 -15 67.84 22.40 2 -1 -15 59.60 20.81 1 1 -15 57.23 22.28 -2 1 -15 53.12 23.37 -1 2 -12 202.52 22.26 1 1 -12 194.65 20.88 1 -2 -12 195.51 20.79 -1 -1 -12 178.61 20.93 2 -1 -12 181.21 19.85 -2 1 -12 195.47 22.29 -1 2 -9 1105.62 46.57 -1 -1 -9 1161.66 46.24 1 -2 -9 1052.00 44.78 2 -1 -9 1031.04 44.46 -2 1 -9 1229.15 48.17 1 1 -9 1159.23 45.70 1 -2 -6 1893.62 69.93 -1 2 -6 2035.08 69.07 -2 1 -6 2029.97 71.18 1 1 -6 2030.00 70.00 -2 1 -6 1967.58 68.43 -1 -1 -6 1992.56 70.39 1 -2 -6 2051.21 68.62 2 -1 -6 1876.87 69.77 -1 2 -6 1962.48 70.80 -1 2 -3 5199.77 175.38 1 -2 -3 5705.05 177.04 1 -2 -3 5101.65 174.66 2 -1 -3 4743.91 174.33 2 -1 -3 4644.33 173.19 -1 -1 -3 5162.62 174.04 -2 1 -3 5200.36 174.34 -2 1 -3 5076.44 175.47 -1 -1 -3 5553.13 174.54 1 -2 -3 4863.22 174.98 -2 1 -3 5261.07 174.53 1 -2 -3 4998.42 174.24 1 1 -3 4960.84 173.24 -1 2 -3 5286.94 175.27 1 1 -3 5173.46 177.44 1 1 -3 5419.39 174.01 1 -2 0 4459.14 69.44 1 -2 0 2364.99 60.89 -1 2 0 2509.96 61.33 -1 2 0 2557.56 62.66 -1 2 0 2711.15 65.01 -2 1 0 2137.54 62.25 2 -1 0 2376.22 61.40 2 -1 0 399.75 59.73 -2 1 0 2956.52 62.37 2 -1 0 2975.31 64.40 1 1 0 2716.61 63.14 -2 1 0 2613.84 61.04 -1 -1 0 3212.52 62.52 1 1 0 1433.69 60.83 1 -2 3 5250.42 150.22 -1 -1 3 5066.29 148.04 1 1 3 5050.33 148.52 1 1 3 5614.40 150.45 -1 -1 3 4613.55 147.14 1 -2 3 5074.18 149.83 -2 1 3 5329.10 149.19 2 -1 3 5105.83 148.31 1 -2 3 5573.30 150.02 -2 1 3 5045.52 150.27 -2 1 3 4910.49 148.12 -2 1 3 5134.65 149.71 -1 2 3 5010.79 148.38 1 -2 3 4987.87 148.55 2 -1 3 5209.62 149.58 1 1 3 4921.90 147.92 2 -1 6 1703.73 62.59 -1 -1 6 1711.23 68.02 1 -2 6 1732.56 67.08 -2 1 6 1879.26 66.30 1 1 6 1922.37 63.42 1 1 6 1714.72 65.78 2 -1 6 1764.25 66.31 -1 2 6 1820.77 65.03 2 -1 9 1046.44 46.05 -2 1 9 1077.37 45.31 -1 -1 9 1093.96 47.52 1 1 9 1078.53 45.26 -1 2 9 1064.18 44.15 1 -2 9 1098.06 46.94 -1 -1 12 183.20 22.50 -1 2 12 163.73 19.76 -2 1 12 199.25 21.18 1 -2 12 168.98 23.08 1 1 12 178.92 21.04 2 -1 12 202.68 22.98 2 -1 15 44.74 23.40 1 1 15 58.81 22.29 -2 1 15 52.29 22.27 1 -2 15 59.00 25.32 -1 2 15 50.58 20.83 -1 -1 15 59.66 23.85 2 0 -16 122.74 23.93 -2 2 -13 176.86 23.74 2 0 -13 218.09 22.18 0 -2 -13 208.35 22.44 -2 2 -10 732.51 35.63 2 0 -10 718.56 33.85 0 -2 -10 712.50 33.80 -2 2 -7 542.91 25.40 0 -2 -7 549.32 23.82 2 0 -7 518.30 23.12 0 -2 -7 482.79 21.41 -2 2 -4 1656.47 57.10 0 -2 -4 1752.25 57.56 -2 2 -4 1737.18 57.62 2 0 -4 1615.06 60.04 2 0 -4 1728.65 57.20 0 -2 -4 1653.82 57.90 -2 2 -4 1735.99 59.21 2 0 -4 1389.02 55.00 0 -2 -4 1946.50 58.71 0 -2 -1 9341.23 307.38 -2 2 -1 8915.82 307.06 2 0 -1 9307.53 307.54 -2 2 -1 9423.96 308.70 0 -2 -1 9138.62 308.15 0 -2 -1 9866.85 308.91 2 0 -1 8216.22 309.44 2 0 -1 8528.85 307.06 0 -2 2 4916.36 145.19 0 -2 2 4595.17 144.44 2 0 2 3921.88 142.79 0 -2 2 4417.21 145.58 -2 2 2 3974.05 142.84 2 0 2 4319.59 144.46 0 -2 2 4437.74 143.68 -2 2 2 4257.56 145.00 -2 2 2 3894.51 142.33 2 0 2 4220.74 143.48 -2 2 5 3183.04 112.03 0 -2 5 3445.12 116.07 0 -2 5 3203.54 111.98 0 -2 5 3066.61 110.50 2 0 5 3005.16 111.24 0 -2 5 3557.27 111.57 2 0 5 3367.10 113.92 2 0 5 3199.91 111.14 -2 2 8 231.87 15.89 0 -2 8 210.21 20.30 2 0 8 224.64 17.55 2 0 11 654.89 34.97 0 -2 11 627.82 36.44 -2 2 11 693.40 33.20 -2 2 14 120.02 21.18 0 -2 14 107.24 24.87 2 0 14 156.75 24.92 0 3 -15 106.68 22.67 -3 0 -15 39.46 23.99 3 -3 -15 53.22 21.06 0 3 -12 125.28 20.16 3 -3 -12 108.69 17.97 -3 0 -12 129.53 21.01 0 3 -9 812.48 35.02 -3 0 -9 802.00 36.02 -3 0 -6 1047.74 40.83 0 3 -6 1086.80 41.54 3 -3 -6 990.59 41.47 -3 0 -6 1134.61 42.46 0 3 -3 3119.82 48.73 3 -3 -3 2902.00 47.42 -3 0 -3 2897.81 47.65 -3 0 -3 2857.06 48.62 3 -3 -3 2945.70 49.28 0 3 -3 3143.60 54.88 0 3 0 1901.93 61.49 -3 0 0 1666.80 59.98 3 -3 0 1873.40 60.88 0 3 0 1881.66 60.34 -3 0 0 1906.38 60.37 0 3 3 2090.39 71.02 0 3 3 1914.81 72.25 -3 0 3 1996.04 74.64 -3 0 3 2199.66 71.40 3 -3 3 1854.85 71.54 0 3 3 2020.05 72.29 -3 0 3 1996.95 70.85 3 -3 3 2071.64 72.02 0 3 6 1273.87 47.53 3 -3 6 1198.62 47.69 -3 0 6 1157.96 49.69 -3 0 9 398.68 26.07 3 -3 9 399.91 25.60 0 3 9 417.26 23.77 3 -3 12 113.89 22.31 -3 0 12 117.17 21.59 0 3 12 155.79 19.92 3 -3 15 43.35 25.23 0 3 15 33.27 21.12 -3 0 15 23.25 23.14 -1 3 -13 178.63 22.97 1 2 -13 167.96 23.83 2 -3 -13 130.98 19.40 3 -2 -13 129.38 19.95 -2 -1 -13 190.39 23.90 -3 1 -13 126.55 23.32 -1 3 -10 261.70 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24.81 -1 -6 11 76.63 23.62 0 -7 -8 178.64 23.59 0 -7 -5 286.34 26.91 -7 7 -5 273.46 29.39 7 0 -5 310.91 30.05 7 0 -2 490.42 32.49 0 -7 -2 466.62 32.75 -7 7 -2 432.07 32.52 0 -7 1 263.78 26.54 -7 7 1 272.12 26.02 7 0 1 316.87 27.78 -7 7 4 263.37 27.97 7 0 4 277.83 27.01 7 0 7 136.45 24.19 0 -7 7 138.35 22.25 7 0 10 67.36 25.49 0 -7 10 72.08 23.18 8 -8 -8 95.33 22.99 -8 0 -8 112.56 22.03 8 -8 -5 177.93 25.40 -8 0 -5 196.04 24.80 8 -8 -2 332.67 30.05 -8 0 -2 366.68 27.17 8 -8 1 469.32 34.65 -8 0 1 359.28 24.66 8 -8 4 409.71 46.86 8 -8 7 99.40 24.05 8 -8 10 20.09 22.69 8 -7 -9 85.11 21.24 7 -8 -9 62.29 21.57 -8 1 -9 79.95 20.06 -7 -1 -9 106.30 29.58 7 -8 -6 201.79 23.73 8 -7 -6 244.71 25.22 1 7 -6 233.51 25.82 -8 1 -6 223.90 22.07 -7 -1 -6 253.82 25.54 8 -7 -3 215.82 25.00 7 -8 -3 239.99 25.66 1 7 -3 238.99 22.90 -8 1 -3 211.93 20.76 -7 -1 -3 245.04 21.91 7 -8 0 305.34 28.42 8 -7 0 332.69 28.89 1 7 0 280.36 23.48 -8 1 0 275.93 20.59 -7 -1 0 288.17 21.55 8 -7 3 383.43 39.55 7 -8 3 392.06 37.26 7 -8 6 205.54 25.47 8 -7 6 215.48 27.15 7 -8 9 69.37 22.02 8 -7 9 87.04 24.87 -7 -1 9 63.98 26.51 8 -6 -10 80.19 20.63 6 -8 -10 71.38 21.06 2 6 -7 105.78 23.04 8 -6 -7 71.61 18.58 6 -8 -7 59.29 19.93 -8 2 -7 90.47 18.75 -6 -2 -7 82.34 18.46 -6 -2 -4 272.17 23.61 8 -6 -4 318.27 25.28 6 -8 -4 289.83 25.47 2 6 -4 302.37 26.80 -8 2 -4 259.41 21.78 2 6 -1 394.06 27.96 -6 -2 -1 413.19 25.52 8 -6 -1 451.71 29.43 6 -8 -1 434.69 29.79 -8 2 -1 377.67 23.93 -6 -2 2 532.22 28.44 -8 2 2 498.96 27.53 6 -8 2 820.93 41.38 8 -6 2 725.27 41.95 2 6 2 611.20 32.82 2 6 5 153.61 21.07 6 -8 5 187.66 23.65 8 -6 5 225.39 27.01 2 6 8 137.04 19.93 6 -8 8 104.11 21.51 8 -6 8 130.87 25.71 6 -8 11 15.24 21.54 8 -6 11 57.91 25.40 -6 -2 11 66.39 26.85 8 -5 -11 78.52 19.08 5 -8 -11 113.36 21.82 -5 -3 -8 176.67 22.12 3 5 -8 208.86 28.04 8 -5 -8 167.06 19.72 5 -8 -8 165.56 21.82 -8 3 -8 192.61 21.80 -5 -3 -5 311.55 23.84 8 -5 -5 302.43 22.97 5 -8 -5 300.25 24.53 5 -8 -5 234.93 28.99 -8 3 -5 287.47 22.60 3 5 -5 371.83 30.78 -5 -3 -2 265.25 21.13 8 -5 -2 296.02 23.38 5 -8 -2 281.10 23.81 -8 3 -2 268.85 20.82 3 5 -2 269.48 25.26 -5 -3 1 184.43 17.46 8 -5 1 209.30 24.06 -8 3 1 165.59 16.94 5 -8 1 225.94 24.02 3 5 1 218.60 22.80 5 -8 4 270.69 25.46 8 -5 4 289.51 27.58 3 5 4 221.97 22.82 3 5 7 95.87 18.69 5 -8 7 102.61 20.47 8 -5 7 134.42 25.41 3 5 10 86.75 21.38 5 -8 10 39.22 20.26 8 -5 10 56.56 25.23 -5 -3 10 24.07 25.20 4 -8 -12 42.69 21.37 4 -8 -9 64.34 20.43 4 4 -9 85.09 26.70 -4 -4 -9 71.74 19.48 4 4 -6 134.77 25.93 4 -8 -6 86.61 17.76 -4 -4 -6 131.49 19.54 4 -8 -6 99.93 22.65 -8 4 -6 89.56 18.70 -4 -4 -3 516.79 29.80 -8 4 -3 428.94 27.15 4 -8 -3 466.34 28.23 4 -8 -3 400.40 33.76 4 4 -3 495.21 32.92 -4 -4 0 643.69 32.14 -4 8 0 753.29 40.45 4 -8 0 726.25 41.05 4 -8 0 653.58 33.68 4 4 0 647.25 38.46 4 -8 3 994.89 44.25 4 4 3 504.42 26.13 4 4 6 141.98 21.23 4 -8 6 147.25 19.33 4 4 9 81.55 21.72 4 -8 9 58.66 19.13 -4 -4 9 65.80 25.20 5 3 -7 155.54 28.06 -3 -5 -7 133.95 21.78 -8 5 -7 123.31 19.37 -3 -5 -4 244.77 23.76 -5 8 -4 287.47 29.41 3 -8 -4 206.74 26.71 -8 5 -4 242.25 21.27 5 3 -4 255.18 27.20 3 -8 -1 150.99 26.23 5 3 -1 211.47 26.10 -5 8 -1 250.78 32.95 -3 -5 -1 195.21 21.76 -8 5 -1 186.34 19.41 -3 -5 2 274.76 22.30 -5 8 2 324.92 31.48 -8 5 2 256.01 21.64 3 -8 2 257.45 26.59 5 3 2 287.50 26.67 3 -8 5 319.21 27.58 5 3 5 304.57 27.50 5 3 8 187.60 24.29 5 3 11 119.67 24.97 -3 -5 11 92.75 26.37 6 2 -8 161.89 28.82 -8 6 -8 156.27 23.18 -2 -6 -8 104.40 22.27 -6 8 -5 166.59 26.97 6 2 -5 188.84 28.20 2 -8 -5 156.97 26.20 -2 -6 -5 168.80 22.42 -8 6 -5 185.12 22.05 -2 -6 -2 617.34 34.30 -6 8 -2 594.67 39.25 2 -8 -2 590.90 36.90 -8 6 -2 599.21 33.23 6 2 -2 587.16 38.31 -2 -6 1 461.94 30.52 -8 6 1 521.40 31.05 2 -8 1 453.31 33.35 6 2 1 510.03 35.27 -6 8 4 392.77 34.22 2 -8 4 322.00 27.69 6 2 4 321.89 29.17 6 2 7 80.78 21.69 6 2 10 96.64 24.69 -2 -6 10 80.59 25.19 7 1 -9 99.19 26.96 -7 8 -6 218.91 26.82 7 1 -6 207.88 29.56 1 -8 -6 227.24 30.63 -8 7 -6 212.61 27.60 -1 -7 -6 149.92 24.37 7 1 -3 274.62 30.29 1 -8 -3 263.47 28.89 -1 -7 -3 261.23 27.63 -7 8 -3 316.87 28.91 -8 7 -3 318.77 29.03 -1 -7 0 316.11 27.32 -7 8 0 277.77 31.25 1 -8 0 293.56 28.40 -8 7 0 346.06 31.06 7 1 0 358.29 32.77 -1 -7 3 213.95 24.14 -8 7 3 230.33 25.58 7 1 3 259.95 27.80 -7 8 3 275.10 30.35 1 -8 3 224.51 24.19 8 -1 6 235.79 26.47 7 1 6 253.82 28.59 7 1 9 112.06 24.98 8 -1 9 101.94 25.79 -1 -7 9 105.52 24.23 -8 8 -7 119.23 26.18 0 -8 -7 93.50 24.76 -8 8 -4 148.75 25.43 0 -8 -4 119.74 25.28 0 -8 -1 418.33 35.41 -8 8 -1 399.02 32.23 0 -8 2 357.94 32.44 -8 8 2 383.33 33.85 8 0 5 187.57 28.26 8 0 8 81.04 23.89 9 -9 -6 68.72 24.38 -9 0 -6 56.74 20.50 9 -9 -3 72.24 25.17 -9 0 -3 95.33 21.40 9 -9 0 80.42 25.97 -9 0 0 93.36 18.76 9 -9 3 122.62 29.15 9 -9 6 65.69 41.15 9 -8 -7 40.81 23.09 8 -9 -7 38.27 23.32 -9 1 -7 77.70 20.34 -8 -1 -7 101.83 30.69 9 -8 -4 80.69 23.75 8 -9 -4 79.57 24.11 -9 1 -4 95.98 19.90 -8 -1 -4 88.48 25.27 9 -8 -1 114.50 25.70 8 -9 -1 99.29 24.91 -9 1 -1 98.82 18.26 -8 -1 -1 130.07 23.46 8 -9 2 106.69 26.17 9 -8 2 84.76 26.92 8 -9 5 249.54 43.93 9 -8 5 268.21 46.15 8 -9 8 77.75 23.94 9 -8 8 116.87 27.60 2 7 -8 104.86 24.41 9 -7 -8 92.10 22.32 7 -9 -8 66.82 22.83 -9 2 -8 88.63 22.28 -7 -2 -8 106.11 22.84 2 7 -5 179.53 25.37 9 -7 -5 185.22 25.05 7 -9 -5 192.38 25.97 -9 2 -5 175.21 22.05 -7 -2 -5 145.07 22.09 2 7 -2 165.29 22.82 9 -7 -2 149.01 24.41 7 -9 -2 181.71 25.16 -9 2 -2 131.28 19.27 -7 -2 -2 166.60 20.16 2 7 1 139.09 22.30 7 -9 1 208.50 27.92 9 -7 1 174.75 28.19 -9 2 1 121.32 17.48 -7 -2 1 162.36 18.66 2 7 4 89.38 20.71 7 -9 4 145.59 31.62 9 -7 4 169.11 42.77 7 -9 7 108.56 23.03 9 -7 7 81.58 26.09 -7 -2 10 18.69 26.45 9 -6 -9 54.88 20.33 6 -9 -9 60.00 22.21 -9 3 -9 53.66 20.55 -6 -3 -9 58.53 20.54 -6 -3 -6 174.13 22.95 3 6 -6 163.94 26.68 9 -6 -6 171.61 21.16 6 -9 -6 191.12 23.53 -9 3 -6 142.76 21.01 -6 -3 -3 166.51 21.44 3 6 -3 197.70 23.14 9 -6 -3 163.97 22.82 6 -9 -3 165.70 23.45 -9 3 -3 145.25 19.04 -6 -3 0 241.14 21.44 -9 3 0 214.58 19.74 9 -6 0 280.36 26.70 6 -9 0 274.63 25.68 3 6 0 238.46 26.92 9 -6 3 267.83 32.90 6 -9 3 289.16 29.70 3 6 3 207.45 24.73 3 6 6 178.73 24.02 6 -9 6 203.66 24.16 9 -6 6 212.84 28.31 3 6 9 91.09 22.42 6 -9 9 89.95 22.01 9 -6 9 82.12 25.96 -6 -3 9 72.59 28.43 5 -9 -10 73.41 21.37 -5 -4 -7 110.84 21.37 4 5 -7 100.78 27.19 5 -9 -7 93.98 20.94 -9 4 -7 83.48 21.20 -5 -4 -4 191.44 22.75 4 5 -4 214.24 26.68 5 -9 -4 231.36 25.00 5 -9 -4 196.02 28.78 -9 4 -4 201.09 22.37 -4 9 -4 194.74 26.56 -5 -4 -1 207.53 21.88 4 5 -1 168.90 25.53 5 -9 -1 210.20 22.63 -9 4 -1 173.67 19.65 5 -9 -1 165.39 30.43 5 -9 2 315.14 28.07 4 5 2 293.72 28.37 4 5 5 209.76 25.93 5 -9 5 306.37 26.95 4 5 8 163.26 24.68 5 -9 8 174.45 23.26 5 4 -8 153.92 29.63 -4 -5 -8 117.74 22.21 -9 5 -8 171.55 22.17 -4 -5 -5 257.27 26.56 -5 9 -5 242.74 30.42 4 -9 -5 269.80 29.62 -9 5 -5 261.57 23.42 5 4 -5 279.60 31.62 5 4 -2 249.83 28.45 -4 -5 -2 305.19 25.01 -5 9 -2 285.12 31.97 -9 5 -2 256.09 22.21 4 -9 -2 301.47 30.90 5 4 1 239.72 27.36 -4 -5 1 214.88 21.91 -9 5 1 178.93 19.87 4 -9 1 249.82 27.96 -5 9 1 182.61 30.56 5 4 4 179.32 25.12 4 -9 4 215.36 26.68 5 4 7 79.93 23.38 5 4 10 33.75 21.77 -4 -5 10 25.01 25.32 6 3 -9 105.03 28.19 -3 -6 -9 46.72 22.09 6 3 -6 144.11 30.22 -9 6 -6 155.21 21.86 -3 -6 -6 151.53 23.57 3 -9 -6 123.31 27.31 3 -9 -3 171.30 27.27 6 3 -3 199.03 28.83 -9 6 -3 164.85 21.90 -3 -6 -3 162.91 24.26 -6 9 -3 220.64 30.53 6 3 0 283.44 31.66 -6 9 0 292.34 35.11 3 -9 0 273.28 29.21 -3 -6 0 217.47 25.03 -9 6 0 204.90 23.22 6 3 3 212.99 27.18 3 -9 3 183.25 25.48 -6 9 3 211.83 29.19 6 3 6 121.80 25.97 6 3 9 67.59 23.74 -3 -6 9 48.27 24.95 7 2 -7 111.78 29.80 2 -9 -7 47.61 28.03 -9 7 -7 66.00 24.35 -2 -7 -7 65.82 24.10 -7 9 -4 114.26 26.40 7 2 -4 74.15 26.86 -9 7 -4 105.64 24.30 2 -9 -4 90.10 26.63 -2 -7 -4 100.79 24.02 -7 9 -1 215.02 29.13 7 2 -1 174.19 30.57 -9 7 -1 163.27 25.11 -2 -7 -1 183.15 24.60 2 -9 -1 130.13 25.96 -9 7 2 154.47 25.18 7 2 2 195.06 28.94 -2 -7 2 179.44 23.38 2 -9 2 195.77 26.36 -7 9 2 254.52 36.57 7 2 5 149.43 27.14 -7 9 5 149.96 28.77 7 2 8 88.09 27.28 -2 -7 8 104.99 24.20 -1 -8 -8 52.03 25.29 1 -9 -8 93.48 25.23 -8 9 -5 163.87 28.82 1 -9 -5 133.50 28.68 -9 8 -5 119.25 29.62 -1 -8 -5 130.14 26.29 -8 9 -2 114.76 27.31 -9 8 -2 53.28 25.84 8 1 -2 89.51 27.66 1 -9 -2 87.96 27.29 -1 -8 -2 95.04 24.90 -8 9 1 121.24 27.72 -9 8 1 92.37 24.28 8 1 1 87.54 30.67 1 -9 1 75.48 26.26 -1 -8 1 119.75 23.53 8 1 4 120.28 28.07 -8 9 4 98.26 32.90 8 1 7 72.32 27.22 -9 9 -6 30.46 25.37 0 -9 -6 39.19 27.43 -9 9 -3 92.71 26.86 0 -9 -3 76.27 26.76 -9 9 0 144.82 27.87 0 -9 0 99.70 28.18 -9 9 3 134.03 28.14 10 -10 -1 59.56 27.97 -10 0 -1 38.23 19.60 10 -10 2 94.21 29.19 10 -9 -5 132.76 27.85 9 -10 -5 105.22 28.11 -10 1 -5 113.73 22.48 -9 -1 -5 128.51 26.13 10 -9 -2 90.77 27.59 9 -10 -2 91.68 27.00 -10 1 -2 78.20 20.19 -9 -1 -2 117.77 24.31 10 -9 1 107.59 27.98 9 -10 1 94.66 26.58 9 -10 4 92.48 27.48 10 -9 4 92.40 29.53 2 8 -6 47.44 22.87 10 -8 -6 44.30 22.70 8 -10 -6 32.26 23.79 -10 2 -6 36.91 21.16 -8 -2 -6 39.29 25.11 10 -8 -3 111.42 24.83 8 -10 -3 146.91 26.95 -10 2 -3 138.03 22.27 -8 -2 -3 119.10 22.68 10 -8 0 146.49 27.85 8 -10 0 167.69 27.76 -10 2 0 142.11 19.67 -8 -2 0 180.27 24.17 8 -10 3 169.16 27.16 10 -8 3 172.48 31.06 8 -10 6 47.73 38.96 10 -8 6 123.76 43.67 3 7 -7 75.44 25.07 7 -10 -7 55.91 23.88 -10 3 -7 62.70 21.86 -7 -3 -7 68.71 22.45 3 7 -4 81.76 24.46 10 -7 -4 86.59 25.39 7 -10 -4 58.91 30.85 7 -10 -4 101.62 26.03 -10 3 -4 47.06 19.25 -7 -3 -4 71.93 21.67 3 7 -1 98.96 22.85 10 -7 -1 45.02 24.41 7 -10 -1 96.91 24.33 -10 3 -1 63.11 18.10 -7 -3 -1 103.72 20.16 3 7 2 76.57 24.98 7 -10 2 124.02 25.29 10 -7 2 68.56 26.97 3 7 5 128.83 23.52 7 -10 5 203.64 33.29 10 -7 5 225.74 39.17 7 -10 8 107.79 24.27 10 -7 8 93.76 27.36 4 6 -8 89.75 26.38 6 -10 -8 44.70 21.40 -10 4 -8 22.95 21.28 -6 -4 -8 57.61 23.88 -6 -4 -5 71.05 22.62 4 6 -5 61.90 25.86 6 -10 -5 44.12 26.95 6 -10 -5 70.46 22.43 -10 4 -5 59.69 20.44 -6 -4 -2 152.07 22.65 4 6 -2 150.76 25.89 6 -10 -2 173.37 23.98 -10 4 -2 114.54 20.35 6 -10 -2 124.84 28.84 -6 -4 1 163.39 20.90 4 6 1 161.26 27.69 6 -10 1 165.27 23.52 -10 4 1 102.60 18.25 4 6 4 77.06 23.34 6 -10 4 91.52 25.60 4 6 7 23.89 22.65 6 -10 7 62.88 23.01 -5 -5 -9 53.15 24.15 5 5 -6 129.54 29.19 -5 -5 -6 114.44 23.78 5 -10 -6 105.43 27.67 -10 5 -6 110.79 21.38 5 5 -3 83.23 25.06 -5 -5 -3 121.02 22.66 -10 5 -3 134.90 20.17 -5 10 -3 124.26 26.19 5 -10 -3 91.98 29.20 5 5 0 132.20 27.56 -5 -5 0 135.40 21.49 -10 5 0 118.43 18.99 5 -10 0 124.24 28.94 5 5 3 140.07 26.11 5 -10 3 83.85 26.18 5 5 6 90.34 25.74 6 4 -7 38.02 28.12 -4 -6 -7 35.37 23.65 -10 6 -7 46.66 21.82 4 -10 -4 31.58 26.73 6 4 -4 43.24 26.38 -4 -6 -4 60.86 23.79 -10 6 -4 71.91 20.40 -6 10 -4 80.31 27.53 6 4 -1 135.20 28.04 -10 6 -1 133.21 22.00 -4 -6 -1 133.41 23.61 4 -10 -1 109.05 27.68 -6 10 -1 183.68 30.41 6 4 2 185.71 29.63 -10 6 2 162.85 20.10 -6 10 2 157.17 30.14 4 -10 2 170.96 28.02 6 4 5 86.10 25.37 6 4 8 67.07 26.07 7 3 -8 115.02 31.24 -3 -7 -8 102.59 27.78 -10 7 -8 66.58 25.45 7 3 -5 204.13 33.65 -10 7 -5 146.97 26.57 -3 -7 -5 151.09 26.91 3 -10 -5 134.33 30.33 -7 10 -5 195.12 34.30 7 3 -2 138.77 30.42 -10 7 -2 104.62 24.28 -3 -7 -2 90.80 24.69 3 -10 -2 127.48 26.70 -7 10 -2 182.06 35.38 3 -10 1 110.48 26.35 7 3 1 119.33 31.56 -10 7 1 120.26 24.48 -3 -7 1 96.67 23.58 -7 10 1 150.34 32.26 7 3 4 137.03 28.67 -7 10 4 94.04 29.66 7 3 7 71.79 27.58 -8 10 -6 28.49 26.44 8 2 -6 59.01 30.30 2 -10 -6 35.88 30.33 -10 8 -6 33.14 28.05 -2 -8 -6 62.39 26.62 -8 10 -3 164.95 32.02 8 2 -3 125.24 30.98 -10 8 -3 113.82 27.67 2 -10 -3 133.14 30.34 -2 -8 -3 130.80 26.30 -10 8 0 120.37 27.50 8 2 0 184.64 35.47 2 -10 0 157.94 28.12 -2 -8 0 157.04 25.70 -8 10 0 192.00 33.32 8 2 3 179.67 31.48 -8 10 3 239.94 34.60 8 2 6 32.65 28.17 -9 10 -4 61.13 29.48 1 -10 -4 88.51 30.60 -10 9 -4 104.98 28.10 -1 -9 -4 111.92 28.06 -9 10 -1 71.21 28.73 -10 9 -1 72.78 26.50 1 -10 -1 64.88 28.77 -1 -9 -1 71.17 26.52 -10 9 2 52.74 26.20 9 1 2 111.21 34.66 1 -10 2 107.70 28.35 -9 10 2 117.51 31.49 9 1 5 122.06 32.32 -10 10 -2 39.85 28.22 0 -10 -2 63.00 27.48 -10 10 1 59.86 28.82 0 -10 1 41.56 26.10 11 -9 -1 32.28 27.72 9 -11 -1 30.41 25.02 -11 2 -1 57.05 19.96 -9 -2 -1 68.89 30.66 11 -9 2 51.79 28.46 3 8 -5 59.26 25.08 3 8 -2 22.99 21.99 8 -11 -2 57.41 25.78 -11 3 -2 39.70 19.44 -8 -3 -2 36.31 21.12 11 -8 1 67.67 27.65 8 -11 1 39.81 24.54 8 -11 4 80.28 24.94 11 -8 4 19.39 29.13 7 -11 -6 78.88 25.10 -7 -4 -3 98.31 24.98 4 7 -3 66.72 24.82 7 -11 -3 94.03 25.27 -11 4 -3 49.08 20.36 7 -11 -3 64.65 29.19 4 7 0 77.77 24.27 7 -11 0 120.94 24.95 -11 4 0 87.98 19.06 -7 -4 0 97.04 22.70 4 7 3 107.93 27.82 7 -11 3 109.52 24.90 7 -11 6 59.65 25.94 -6 -5 -4 61.38 23.30 5 6 -4 32.19 26.27 -11 5 -4 76.17 20.28 6 -11 -4 50.11 29.52 -6 -5 -1 85.02 22.10 5 6 -1 45.85 25.10 -11 5 -1 71.36 19.11 6 -11 -1 35.18 26.86 6 -11 2 57.31 28.43 5 6 2 72.93 29.23 5 6 5 81.92 26.27 5 -11 -5 89.06 29.36 6 5 -5 128.21 32.21 -5 -6 -5 89.22 25.86 -11 6 -5 76.76 22.08 6 5 -2 54.37 27.30 -5 -6 -2 60.31 23.35 -11 6 -2 74.83 20.78 5 -11 -2 90.42 29.04 6 5 1 46.99 27.88 -11 6 1 86.37 21.06 5 -11 1 81.73 27.89 6 5 4 70.47 29.10 5 -11 4 55.62 25.34 7 4 -3 94.49 29.89 -11 7 -3 72.87 24.40 -4 -7 -3 113.52 26.52 -7 11 -3 106.41 31.05 4 -11 -3 109.28 27.41 7 4 0 110.30 31.60 -11 7 0 81.19 24.10 4 -11 0 137.86 28.59 -4 -7 0 81.52 25.11 -7 11 0 110.10 30.36 7 4 3 120.12 31.34 4 -11 3 78.69 26.17 8 3 -4 30.35 31.40 -11 8 -4 37.39 27.00 -3 -8 -4 26.28 26.11 3 -11 -4 59.63 29.25 -8 11 -4 54.74 31.11 8 3 -1 26.99 29.97 -11 8 -1 17.97 26.10 -3 -8 -1 28.55 25.89 3 -11 -1 44.19 27.85 -8 11 -1 60.30 30.39 -11 8 2 14.68 22.12 8 3 2 81.99 34.22 3 -11 2 65.24 25.66 -8 11 2 62.52 29.63 9 2 -2 59.32 31.84 -2 -9 -2 21.50 26.06 -11 9 1 37.62 25.53 9 2 1 16.69 34.98 2 -11 1 64.40 28.39 -9 11 1 41.38 32.76 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 95921 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' 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 Br1 Br 0.0000 0.0000 0.0000 0.0432(13) Uani 1 12 d S T P . . N1 N 0.3333 0.6667 0.031(2) 0.074(5) Uani 1 6 d S TU P . . C2 C 0.4986(17) 0.5014(17) 0.065(3) 0.104(5) Uani 1 2 d S TU P . . C1 C 0.484(3) 0.631(4) -0.005(2) 0.112(5) Uani 1 1 d . U . . . O1 O 0.477(4) 0.523(4) 0.188(3) 0.164(9) Uani 1 2 d S TU P A 1 O1' O 0.588(8) 0.592(7) 0.161(4) 0.164(9) Uani 0.5 1 d . U P A 2 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 Br1 0.0428(14) 0.0428(14) 0.0439(15) 0.000 0.000 0.0214(7) N1 0.077(7) 0.077(7) 0.066(11) 0.000 0.000 0.039(3) C2 0.112(12) 0.112(12) 0.116(10) -0.006(5) 0.006(5) 0.078(13) C1 0.100(10) 0.109(11) 0.128(11) 0.004(8) 0.008(8) 0.052(9) O1 0.175(17) 0.175(17) 0.111(10) 0.001(6) -0.001(6) 0.064(19) O1' 0.175(17) 0.175(17) 0.111(10) 0.001(6) -0.001(6) 0.064(19) 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' 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 C1 N1 C1 77(2) 23 2_665 C1 N1 C1 37.7(19) 23 3_565 C1 N1 C1 112.7(12) 2_665 3_565 C1 N1 C1 112.7(12) 23 24_565 C1 N1 C1 37.7(19) 2_665 24_565 C1 N1 C1 142(2) 3_565 24_565 C1 N1 C1 112.7(12) 23 22_665 C1 N1 C1 142(2) 2_665 22_665 C1 N1 C1 77(2) 3_565 22_665 C1 N1 C1 112.7(12) 24_565 22_665 C1 N1 C1 142(2) 23 . C1 N1 C1 112.7(12) 2_665 . C1 N1 C1 112.7(12) 3_565 . C1 N1 C1 77(2) 24_565 . C1 N1 C1 37.7(19) 22_665 . O1' C2 O1' 69(5) 22_665 . O1' C2 C1 103(3) 22_665 19_665 O1' C2 C1 129(4) . 19_665 O1' C2 C1 129(4) 22_665 4 O1' C2 C1 103(3) . 4 C1 C2 C1 41(2) 19_665 4 O1' C2 C1 131(3) 22_665 . O1' C2 C1 106(3) . . C1 C2 C1 114(2) 19_665 . C1 C2 C1 100(2) 4 . O1' C2 C1 106(3) 22_665 22_665 O1' C2 C1 131(3) . 22_665 C1 C2 C1 100(2) 19_665 22_665 C1 C2 C1 114(2) 4 22_665 C1 C2 C1 40(2) . 22_665 C1 C2 O1 132(3) 19_665 . C1 C2 O1 132(3) 4 . C1 C2 O1 114(3) . . C1 C2 O1 114(3) 22_665 . O1' C2 C2 146(2) 22_665 19_665 O1' C2 C2 146(2) . 19_665 C1 C2 C2 58.0(18) 19_665 19_665 C1 C2 C2 58.0(18) 4 19_665 C1 C2 C2 56(2) . 19_665 C1 C2 C2 56(2) 22_665 19_665 O1 C2 C2 169(4) . 19_665 C1 C1 C2 69.5(11) 22_665 19_665 C1 C1 C2 70.0(11) 22_665 . C2 C1 C2 66(2) 19_665 . C1 C1 N1 71.1(10) 22_665 . C2 C1 N1 138(2) 19_665 . C2 C1 N1 114(2) . . C1 C1 C1 119.999(8) 22_665 24_565 C2 C1 C1 148.9(17) 19_665 24_565 C2 C1 C1 144.5(15) . 24_565 N1 C1 C1 51.5(10) . 24_565 O1' O1' C2 126(6) 11_565 . O1' O1' O1' 149.2(11) 11_565 22_665 C2 O1' O1' 56(2) . 22_665 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 N1 C1 1.51(3) 23 N1 C1 1.51(3) 2_665 N1 C1 1.51(3) 3_565 N1 C1 1.51(3) 24_565 N1 C1 1.51(3) 22_665 N1 C1 1.51(3) . C2 O1' 1.35(6) 22_665 C2 O1' 1.35(6) . C2 C1 1.40(3) 19_665 C2 C1 1.40(3) 4 C2 C1 1.42(4) . C2 C1 1.42(4) 22_665 C2 O1 1.47(5) . C2 C2 1.53(6) 19_665 C1 C1 0.98(5) 22_665 C1 C2 1.40(3) 19_665 C1 C1 1.88(5) 24_565 O1' O1' 1.10(11) 11_565 O1' O1' 1.52(11) 22_665