#------------------------------------------------------------------------------ #$Date: 2022-11-10 02:38:44 +0000 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/90/2109080.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2109080 loop_ _publ_author_name 'Bujak, Maciej' 'Olejniczak, Anna' 'Podsiad\/lo, Marcin' _publ_section_title ; Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane -- a comparative study ; _journal_coeditor_code AW5073 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first ; ; _journal_paper_doi 10.1107/S2052520622010149 _journal_volume 78 _journal_year 2022 _chemical_formula_moiety 'C2 H5 Br' _chemical_formula_sum 'C2 H5 Br' _chemical_formula_weight 108.96 _chemical_name_systematic bromoethane _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' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 100.623(11) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.2831(6) _cell_length_b 9.4910(9) _cell_length_c 6.5957(6) _cell_measurement_reflns_used 890 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 26.72 _cell_measurement_theta_min 4.45 _cell_volume 325.05(6) _computing_cell_refinement 'CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)' _computing_molecular_graphics 'Mercury (Macrae at al., 2020)' _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-2013/1 (Sheldrick, 2013)' _diffrn_ambient_environment 'diamond-anvil cell' _diffrn_ambient_pressure 1830000 _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.443 _diffrn_measured_fraction_theta_max 0.398 _diffrn_measurement_device_type 'KUMA KM4-CCD, Eos' _diffrn_measurement_method '\f- and \w-scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0184 _diffrn_reflns_av_unetI/netI 0.0110 _diffrn_reflns_Laue_measured_fraction_full 0.443 _diffrn_reflns_Laue_measured_fraction_max 0.398 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1621 _diffrn_reflns_point_group_measured_fraction_full 0.443 _diffrn_reflns_point_group_measured_fraction_max 0.398 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.772 _diffrn_reflns_theta_min 4.474 _exptl_absorpt_coefficient_mu 12.338 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.399 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.227 _exptl_crystal_description disc _exptl_crystal_F_000 208 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.149 _refine_diff_density_min -0.151 _refine_diff_density_rms 0.044 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.245 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 29 _refine_ls_number_reflns 277 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.245 _refine_ls_R_factor_all 0.0183 _refine_ls_R_factor_gt 0.0163 _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^)+(0.0242P)^2^+0.0253P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0423 _refine_ls_wR_factor_ref 0.0425 _reflns_Friedel_coverage 0.000 _reflns_number_gt 258 _reflns_number_total 277 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5073sup1.cif _cod_data_source_block MBE_1.83GPa _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2109080 _publcif_datablock.id {3f1d72a1-e80b-4e5b-bc00-7092cc77d0af} _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 0.092 _shelx_estimated_absorpt_t_max 0.525 _exptl_absorpt_special_details ; Data were collected at room temperature (295(2) K) and pressure of 1.83(2) GPa (1830000 kPa). ; _shelx_res_file ; TITL MBE_183GPa in P2(1)/n mbe_183gpa.res created by SHELXL-2018/3 at 17:50:09 on 11-Oct-2021 REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.283094 9.491031 6.595692 90.0000 100.6228 90.0000 ZERR 4.00 0.000577 0.000926 0.000565 0.0000 0.0105 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H Br UNIT 8.00 20.00 4.00 L.S. 50 BOND $H FMAP 2 PLAN 100 OMIT 0 55 ACTA SIZE 0.37 0.37 0.06 HTAB WGHT 0.024200 0.025300 FVAR 11.69861 BR1 3 0.227483 0.945428 0.809939 11.00000 0.02989 0.04202 = 0.04086 -0.00170 0.00760 -0.00559 C1 1 -0.107224 0.860607 0.700928 11.00000 0.02885 0.04156 = 0.03874 0.00271 0.00175 0.00154 AFIX 23 H11 2 -0.240616 0.931571 0.694375 11.00000 -1.20000 H12 2 -0.108388 0.826966 0.561889 11.00000 -1.20000 AFIX 0 C2 1 -0.164519 0.741057 0.831926 11.00000 0.03504 0.02986 = 0.05108 0.00065 0.00680 -0.00341 AFIX 137 H21 2 -0.319524 0.694748 0.765993 11.00000 -1.50000 H22 2 -0.186742 0.776204 0.963999 11.00000 -1.50000 H23 2 -0.024189 0.675227 0.850151 11.00000 -1.50000 AFIX 0 HKLF 4 REM MBE_183GPa in P2(1)/n REM wR2 = 0.0425, GooF = S = 1.245, Restrained GooF = 1.245 for all data REM R1 = 0.0163 for 258 Fo > 4sig(Fo) and 0.0183 for all 277 data REM 29 parameters refined using 0 restraints END WGHT 0.0242 0.0253 REM Instructions for potential hydrogen bonds HTAB C1 Br1_$6 HTAB C2 Br1_$9 HTAB C2 Br1_$13 REM Highest difference peak 0.149, deepest hole -0.151, 1-sigma level 0.044 Q1 1 -0.0799 0.7994 1.0721 11.00000 0.05 0.15 Q2 1 -0.3419 1.0522 0.6354 11.00000 0.05 0.14 Q3 1 0.0773 0.9082 0.9362 11.00000 0.05 0.14 Q4 1 0.2225 1.0442 0.7577 11.00000 0.05 0.13 Q5 1 -0.2384 0.6532 1.0009 11.00000 0.05 0.13 Q6 1 0.4291 0.9538 0.8214 11.00000 0.05 0.12 Q7 1 -0.2358 0.6509 0.7163 11.00000 0.05 0.12 Q8 1 -0.3346 0.6143 0.6498 11.00000 0.05 0.11 Q9 1 0.2582 0.9141 0.6737 11.00000 0.05 0.11 Q10 1 -0.0270 0.9756 0.8107 11.00000 0.05 0.11 Q11 1 -0.1593 0.7002 1.1504 11.00000 0.05 0.10 Q12 1 -0.0006 0.6396 0.7160 11.00000 0.05 0.10 Q13 1 -0.4704 0.6536 0.8143 11.00000 0.05 0.10 Q14 1 0.2793 0.8255 0.7678 11.00000 0.05 0.10 Q15 1 -0.4855 0.6356 0.7255 11.00000 0.05 0.10 Q16 1 0.1375 0.7369 0.8502 11.00000 0.05 0.10 Q17 1 -0.2229 0.8169 0.6861 11.00000 0.05 0.10 Q18 1 -0.0094 0.8332 0.4989 11.00000 0.05 0.09 Q19 1 0.2088 0.7850 0.9045 11.00000 0.05 0.09 Q20 1 -0.3356 0.5927 0.9337 11.00000 0.05 0.09 ... ; _shelx_res_checksum 37763 _shelx_hkl_file ; 0 -1 2 145841. 1690.46 9 0 -1 2 143570. 1633.04 3 0 1 -2 143653. 1789.97 5 0 -1 2 147937. 1659.93 1 0 -1 2 144996. 1756.34 8 0 1 -2 145290. 1637.36 4 0 1 -2 141127. 1682.49 2 0 1 -3 591817. 4347.22 4 0 -1 3 588004. 4280.60 3 0 -1 3 593700. 4438.86 8 0 2 -2 347505. 2521.84 2 0 2 -2 349820. 2914.32 5 0 -2 2 343701. 2846.37 8 0 -2 2 344570. 2812.93 9 0 -2 2 344776. 2486.99 15 0 2 -2 350939. 2562.12 14 0 2 -2 347304. 2544.20 4 0 -2 2 346068. 2427.91 1 0 -2 2 349838. 2408.22 3 0 -2 2 355869. 2472.87 16 0 2 -3 91832.4 1672.66 2 0 -2 3 97725.9 1496.08 15 0 2 -3 87874.8 1601.45 4 0 -2 3 90669.1 1625.95 1 0 -2 3 92713.2 1727.90 9 0 -2 3 94417.5 1135.11 6 0 -2 3 93501.7 1776.63 8 0 2 -3 87483.4 1779.98 5 0 -2 3 88948.7 1559.66 3 0 2 -4 3680.98 488.181 5 0 2 -4 4291.00 487.277 4 0 -2 4 4173.97 465.328 9 0 -2 4 3850.46 496.670 8 0 -2 4 3961.33 461.778 3 0 -3 1 109407. 1891.34 15 0 3 -1 100481. 1688.78 12 0 -3 1 97064.1 1574.61 9 0 -3 1 102075. 1523.97 8 0 3 -1 106539. 1764.24 5 0 -3 1 99283.0 1571.29 16 0 3 -1 101332. 1687.79 13 0 -3 2 201125. 2256.97 15 0 3 -2 200534. 2447.85 5 0 3 -2 211820. 1979.69 2 0 3 -2 206754. 2105.12 4 0 -3 2 201866. 2313.31 8 0 -3 2 201599. 1961.58 3 0 -3 2 205213. 2480.74 9 0 3 -2 206074. 2316.94 13 0 3 -2 206324. 2595.27 12 0 -3 2 209900. 1923.20 1 0 -3 2 209959. 2204.01 16 0 3 -3 251414. 2750.49 14 0 -3 3 252609. 2605.53 16 0 3 -3 249013. 2682.87 2 0 -3 3 256421. 2635.96 1 0 -3 3 254249. 3039.67 8 0 3 -3 251357. 3107.21 5 0 -3 3 256883. 2693.79 15 0 3 -3 262258. 2812.00 4 0 -3 3 255173. 3041.84 9 0 -3 3 243862. 2574.89 3 0 -3 4 246054. 3449.61 8 0 -3 4 256376. 3418.29 9 0 3 -4 259853. 3296.57 4 0 3 -4 255302. 3614.20 5 0 3 -4 253436. 3307.64 2 0 -3 4 257587. 3111.22 3 0 -3 4 256440. 3183.77 1 0 3 -5 100860. 2686.40 5 0 -3 5 101935. 2365.60 3 0 3 -5 110256. 2563.13 4 0 -3 5 109626. 2676.90 8 0 4 -2 9927.13 617.216 5 0 4 -2 11231.0 680.546 13 0 -4 2 10700.4 639.440 9 0 -4 2 11213.4 500.068 1 0 -4 2 11314.5 608.087 16 0 -4 2 12395.7 702.540 15 0 -4 2 10914.6 613.097 8 0 4 -2 12079.1 498.583 2 0 4 -2 10086.0 657.172 12 0 -4 3 116966. 1984.90 16 0 -4 3 116472. 1791.83 1 0 4 -3 116030. 2137.46 14 0 4 -3 114499. 1909.35 4 0 4 -3 115169. 1821.86 2 0 4 -3 116668. 2295.85 5 0 -4 3 113034. 2018.31 15 0 -4 3 116417. 2187.91 8 0 4 -3 109599. 2039.91 13 0 -4 3 107956. 1756.20 3 0 -4 3 117505. 2263.28 9 0 4 -3 113438. 2343.50 12 0 4 -4 522.442 361.229 5 0 -4 4 599.212 340.479 9 0 4 -4 491.625 372.688 12 0 -4 4 784.346 362.591 8 0 4 -4 678.259 280.829 2 0 -4 5 24844.0 1285.46 9 0 4 -5 23869.6 1374.76 12 0 -4 5 25658.6 1355.74 8 0 4 -5 24548.3 1343.73 5 0 -5 2 470288. 4449.21 8 0 5 -2 449175. 4839.93 12 0 -5 2 461757. 4777.54 9 0 -5 2 460206. 4472.54 16 0 5 -2 439093. 5444.45 5 0 5 -2 456111. 3421.62 2 0 -5 3 11192.8 767.468 8 0 5 -3 10895.3 785.862 13 0 5 -3 11346.4 857.562 12 0 -5 3 12042.6 818.664 15 0 -5 3 11133.5 722.355 16 0 5 -3 9703.08 758.972 5 0 -5 3 10471.1 789.318 9 0 5 -4 410132. 5054.69 5 0 5 -4 417971. 5247.19 12 0 -5 4 409107. 4874.58 9 0 -5 4 412009. 4714.00 8 0 5 -5 2061.36 661.069 12 0 5 -5 1876.93 609.161 5 0 -5 5 3328.62 731.998 8 0 -5 5 2878.35 660.167 9 0 5 -6 78194.5 2788.89 5 0 5 -6 76753.4 2740.37 12 0 -5 6 74167.4 2548.97 8 0 -5 6 81090.6 2653.20 9 0 6 -3 39038.6 1695.73 12 0 -6 3 36576.7 1574.05 9 0 -6 3 39911.7 1506.91 8 0 6 -3 39904.9 1692.59 5 0 -6 3 40677.0 1476.56 16 0 6 -4 240.429 422.902 5 0 -6 4 700.526 386.098 8 0 6 -4 505.838 485.547 12 0 -6 4 333.917 373.583 9 0 -6 5 8065.35 880.661 9 0 -6 5 8719.19 898.759 8 0 6 -5 8765.91 972.161 5 0 6 -5 6909.94 943.986 12 0 -6 6 12657.9 1174.26 8 0 6 -6 13081.0 1299.09 5 0 -6 6 11515.0 1144.21 9 0 6 -6 12840.5 1298.58 12 0 -7 3 106903. 3257.13 8 0 -7 3 105250. 3553.15 9 0 7 -4 65980.0 2466.27 5 0 -7 4 63241.1 2314.54 9 0 -7 4 69725.4 2344.75 8 0 7 -5 60350.0 2464.52 12 0 7 -5 60650.0 2411.13 5 0 -7 5 57259.8 2249.20 9 0 -7 5 60759.6 2281.48 8 0 7 -6 17919.1 1539.54 12 0 -7 6 17181.5 1387.46 9 0 7 -6 14913.5 1420.50 5 0 -7 6 16826.0 1390.88 8 0 8 -4 136.598 808.336 12 0 -8 4-1342.34 988.926 9 0 8 -5 341.653 724.113 12 0 -8 5 1922.30 742.754 8 0 8 -5 2289.82 970.512 5 0 -8 5 1090.80 709.808 9 0 -8 6 10143.7 1297.77 8 0 8 -6 10244.5 1444.68 5 1 0 -4-139.827 222.588 2 -1 0 4-30.2616 250.483 6 -1 0 4 58.1977 279.186 3 -1 0 4 81.7700 241.874 1 1 0 -4 151.488 274.198 4 1 0 -4 190.908 283.038 5 1 0 -3 64498.2 1407.54 7 -1 0 3 65950.5 1393.79 8 -1 0 3 64235.5 1426.09 1 1 0 -3 66315.8 1484.76 2 1 0 -3 65218.6 1507.93 4 -1 0 3 71814.7 1459.99 6 1 0 -3 68571.6 1470.68 5 1 0 -2 484.360 147.612 2 -1 0 2 182.585 124.633 3 1 0 -2 86.1964 101.343 5 -1 0 2 67.2690 103.327 8 1 0 -2 122.355 119.304 4 -1 0 2 266.304 125.652 1 -1 0 2 95.5129 125.000 6 1 0 -2 103.218 103.439 7 1 1 -5 28295.1 1397.13 4 1 1 -5 26149.9 1339.93 5 -1 -1 5 28217.4 1310.29 3 -1 -1 4 668577. 5351.17 8 -1 -1 4 653754. 5286.22 1 1 1 -4 670306. 5466.77 5 1 1 -4 656905. 5484.21 2 -1 -1 4 650645. 5194.16 3 -1 -1 4 662728. 4559.51 6 1 1 -4 663721. 5451.28 4 -1 -1 3 95778.5 1471.43 9 1 1 -3 96297.3 1809.68 2 1 1 -3 99318.7 1837.55 5 -1 -1 3 106606. 1883.17 3 -1 -1 3 91631.6 1699.33 1 -1 -1 3 105241. 1644.43 6 1 1 -3 95917.5 1597.53 7 -1 -1 3 95135.3 1729.83 8 1 1 -3 101616. 1892.81 4 1 -1 -1 155173. 1585.22 10 -1 1 1 163406. 1609.87 6 -1 -1 1 155524. 1691.18 3 1 -1 -1 152516. 1531.51 7 1 1 -1 154071. 2405.41 5 -1 1 0 97419.4 1194.10 11 -1 1 0 96627.5 1184.00 14 -1 -2 5 52503.1 1815.86 8 1 2 -5 48164.1 1734.11 2 -1 -2 5 49633.5 1695.54 1 1 2 -5 49200.1 1785.95 5 1 2 -5 50170.1 1768.07 4 -1 -2 5 50715.4 1681.17 3 1 2 -4 14.9209 185.158 7 1 2 -4-132.996 262.021 2 -1 -2 4 37.1989 259.796 8 -1 -2 4 373.720 238.517 9 1 2 -4 14.7765 267.194 5 -1 -2 4 237.299 292.728 3 1 2 -4-2.84488 261.182 12 -1 -2 4 113.135 250.091 1 1 2 -4-9.67292 278.773 4 1 2 -3 69091.5 1590.52 5 -1 -2 3 61621.7 1479.17 8 1 2 -3 69439.3 1578.62 4 -1 -2 3 70832.8 1220.93 6 1 2 -3 69812.2 1467.91 12 -1 -2 3 68514.1 1486.22 1 1 2 -3 68135.4 1471.36 2 -1 -2 3 70458.7 1393.53 9 1 2 -3 71462.7 1258.05 7 -1 -2 3 63382.7 1404.98 3 -1 -2 2 254185. 2523.95 1 1 2 -2 263006. 2102.34 7 1 2 -2 261535. 2571.48 12 -1 -2 2 260498. 2543.32 3 1 2 -2 260257. 2725.54 5 -1 -2 2 247678. 2538.60 8 -1 -2 2 255565. 2364.65 9 -1 -2 2 257705. 2266.13 6 1 2 -2 253255. 2447.86 2 1 2 -2 255978. 2660.49 4 1 -2 0 522052. 3243.56 15 1 -2 0 530798. 3055.06 16 1 -2 0 523043. 3125.68 10 1 -2 2 168356. 2249.49 9 -1 2 -2 168013. 2368.22 14 1 -2 2 170451. 2321.55 15 1 -2 2 173607. 2226.20 16 -1 -3 6 14858.7 1091.60 3 1 3 -6 15689.2 1238.17 5 1 3 -6 16160.7 1181.21 4 -1 -3 6 16850.6 1230.37 8 -1 -3 5 248154. 3572.75 3 1 3 -5 241782. 3805.66 4 -1 -3 5 250473. 3732.63 1 1 3 -5 250079. 3837.87 12 1 3 -5 238571. 3778.16 2 -1 -3 5 245284. 3841.09 8 1 3 -5 247962. 4011.03 5 -1 -3 5 251814. 3613.15 9 -1 -3 4 86710.4 2093.69 8 -1 -3 4 90049.5 1931.88 9 1 3 -4 88768.0 2000.03 2 1 3 -4 87597.1 2067.93 4 1 3 -4 91651.2 2221.01 5 1 3 -4 91122.4 2090.66 12 -1 -3 4 90242.7 1954.22 3 -1 -3 4 92625.0 1998.42 1 1 3 -3 714984. 4924.19 2 1 3 -3 697866. 5213.66 4 -1 -3 3 729151. 5308.25 8 -1 -3 3 743880. 4986.18 1 -1 -3 3 719055. 4915.41 3 1 3 -3 723791. 3854.54 7 1 3 -3 715275. 5536.12 5 1 3 -3 714684. 5247.17 12 -1 -3 3 709338. 3732.90 16 -1 -3 3 721412. 5024.31 9 -1 -3 2 99006.2 1781.34 1 1 3 -2 99917.1 1988.76 5 1 3 -2 103375. 1840.38 2 -1 -3 2 102736. 1916.23 8 -1 -3 2 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515.268 10 2 -4 3 142130. 2984.92 15 2 5 -7-125.228 670.788 5 -2 -5 7 626.358 647.926 8 -2 -5 7 17.4029 653.561 3 2 5 -7 171.162 549.636 2 2 5 -6 31842.5 1840.46 4 -2 -5 6 35791.2 1814.52 8 2 5 -6 36046.2 1802.46 2 -2 -5 6 37494.1 1810.08 3 -2 -5 6 38622.5 1871.84 1 2 5 -6 36654.1 1964.21 5 2 5 -5 4686.30 861.904 5 -2 -5 5 4953.75 675.710 9 -2 -5 5 5132.75 761.198 1 -2 -5 5 4568.13 772.477 8 2 5 -5 5001.37 734.401 2 -2 -5 5 4676.76 803.497 3 2 -5 -1 56.4097 287.756 15 2 -5 -1 27.5954 250.666 16 -2 5 1 90.2464 354.254 13 -2 5 1-147.206 264.735 6 2 -5 -1-38.2060 262.374 10 2 -5 0 47412.6 1490.15 16 2 -5 0 48213.6 1595.71 15 -2 5 0 50574.8 1499.75 12 -2 5 0 48793.1 1636.49 13 2 -5 0 51894.6 1568.89 10 2 -5 0 50114.7 1312.39 9 2 -5 1 5373.33 519.857 9 2 -5 1 5637.85 578.427 16 2 -5 1 5504.58 613.006 15 -2 5 -1 5904.67 616.157 12 -2 5 -1 6524.57 779.402 14 -2 5 -1 5649.70 676.885 13 -2 5 -1 6673.90 636.190 11 2 -5 1 5205.37 542.353 10 2 -5 2 82456.2 2011.95 9 -2 5 -2 83922.5 2026.55 11 2 -5 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246.767 582.295 12 2 -7 0 29662.5 1653.84 16 2 -7 0 30662.9 1872.84 15 2 -7 0 26870.9 1418.30 9 2 -7 1 756.161 459.171 9 2 -7 1 237.150 396.704 16 -2 7 -1-423.735 576.803 13 -2 7 -1-74.7287 506.510 12 -2 7 -1-46.8281 467.980 11 2 -7 1 584.415 481.196 15 2 -7 1 328.362 331.022 10 2 -7 2 5068.97 661.892 9 2 -7 2 4692.96 707.789 15 -2 7 -2 6510.15 995.336 13 -2 7 -2 6473.07 882.256 12 2 -7 2 4545.03 675.493 16 2 -7 3 39006.1 1693.53 9 2 -7 3 38804.3 1826.48 15 2 -7 3 39064.0 1708.50 16 -2 7 -3 38659.8 1867.61 14 -2 7 -3 39069.5 1921.90 13 -2 7 -3 37611.6 1882.89 12 2 -7 4 35241.5 1773.92 9 2 -7 4 36683.1 1822.62 16 2 -7 4 34891.9 1832.17 15 -2 7 -4 36220.9 1995.28 13 -2 7 -4 36505.1 2006.34 14 -2 7 -4 36335.4 2065.96 12 2 -8 1 29870.4 1897.20 16 2 -8 1 30399.2 2001.63 15 2 -8 1 26209.9 1616.38 9 2 -8 2 111954. 3025.35 9 2 -8 2 110307. 3101.50 16 -2 8 -2 112748. 3381.54 13 2 -8 2 107987. 3278.19 15 -2 8 -2 108935. 3283.12 14 -2 8 -2 104221. 3179.87 12 2 -8 3 9959.16 981.911 9 2 -8 3 11547.5 1057.27 16 2 -8 3 11500.9 1121.22 15 -2 8 -3 7950.72 1033.84 14 -2 8 -3 10685.3 1183.77 13 -2 8 -3 10336.1 1084.24 12 2 -8 4 6961.04 938.897 9 2 -8 4 6521.82 947.041 15 2 -8 4 7718.31 950.681 16 -2 8 -4 6215.86 1061.13 14 -2 8 -4 6938.85 1094.62 13 -2 8 -4 6942.79 1081.98 12 2 -9 2 1192.91 715.292 9 2 -9 2 2140.95 780.918 16 -2 9 -2 1156.55 1006.27 14 2 -9 3 46192.4 2304.63 9 2 -9 3 44480.6 2242.50 16 2 -9 3 44579.3 2487.89 15 -2 9 -3 45225.5 2354.37 14 -2 9 -3 49498.6 2612.99 13 -2 9 -3 44148.4 2459.52 12 2 -9 4-207.448 624.931 9 -2 9 -4 429.389 870.606 14 -2 9 -4 191.407 843.264 13 2 -9 4 166.905 619.298 15 2 -9 4 174.562 575.295 16 3 0 -6 366.361 472.820 2 -3 0 6-216.469 566.579 3 -3 0 6 175.155 482.141 1 3 0 -6-360.416 549.097 4 3 0 -6-125.791 404.593 7 -3 0 6-246.016 572.148 6 3 0 -5 130151. 2963.64 2 -3 0 5 128764. 2639.85 8 3 0 -5 123394. 2988.90 4 3 0 -5 122976. 2848.92 7 -3 0 5 128553. 2810.85 6 -3 0 5 131302. 2934.50 3 -3 0 5 134612. 2975.34 1 -3 0 4-827.873 503.702 3 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789.922 3 -3 -1 5 5073.49 618.119 8 3 1 -5 6259.28 833.794 4 3 -1 -5 5418.07 729.203 4 3 -1 -5 5878.46 710.844 2 -3 -1 5 4042.65 638.172 1 -3 -1 5 5784.49 703.164 6 -3 1 5 5509.74 716.980 1 3 1 -5 5732.93 704.834 2 -3 1 5 5968.93 768.516 6 3 -1 -5 5382.45 696.741 7 3 1 -5 5682.33 683.896 5 3 1 -5 4952.42 636.608 7 -3 -1 4 318838. 3924.58 8 3 1 -4 313597. 4415.54 4 3 1 -4 289545. 4043.21 2 3 -1 -4 327234. 4364.93 4 3 1 -4 318223. 4067.13 7 3 -1 -4 310321. 4157.42 7 -3 -1 4 302443. 4111.07 1 3 -1 -4 316822. 4129.08 2 -3 -1 4 313042. 3972.19 6 -3 -1 4 312421. 4153.54 3 -3 1 4 323249. 4254.99 6 -3 1 4 329143. 4182.66 3 -3 1 4 296999. 3941.87 1 3 1 -4 318811. 4149.92 5 3 -1 -4 316726. 3918.65 10 3 1 -3 60166.1 1925.59 4 -3 -1 3 58759.2 1566.97 8 3 1 -3 57215.2 1762.90 2 -3 -1 3 52745.2 1692.84 1 3 -1 -3 56494.2 1694.73 4 3 -1 -3 58536.2 1563.20 2 3 1 -3 61169.0 1811.50 7 3 -1 -3 56868.6 1664.18 7 -3 1 3 56914.3 1580.18 1 -3 -1 3 60194.4 1807.47 3 -3 -1 3 57457.1 1700.56 6 -3 1 3 58526.6 1711.92 6 -3 1 3 58637.5 1630.72 3 -3 1 3 56230.3 1528.61 11 3 1 -3 61907.4 1570.30 10 3 -1 -3 58385.3 1620.00 10 3 -1 -2 538144. 5008.72 4 3 -1 -2 554989. 4374.02 2 -3 1 2 554171. 4496.97 1 -3 1 2 554171. 4701.43 3 3 -1 -2 553196. 4803.11 7 -3 1 2 555811. 4847.22 6 3 -1 -2 555954. 3904.90 15 -3 1 2 545395. 4907.81 11 3 -1 -2 544100. 4749.91 10 3 2 -7 53736.5 2584.49 4 -3 -2 7 54324.6 2371.06 8 -3 -2 7 54368.8 2359.68 1 3 2 -7 53305.3 2374.37 2 -3 -2 7 52028.4 2351.29 3 3 2 -7 48085.4 2269.63 5 3 2 -6 44568.9 2088.06 4 -3 -2 6 45771.5 1905.50 8 3 2 -6 44866.4 1987.05 2 -3 -2 6 44743.6 1924.27 3 3 2 -6 40806.9 1869.41 5 -3 -2 6 45740.8 1950.83 1 3 2 -5 60995.5 2191.82 4 -3 -2 5 59568.8 1989.64 8 3 -2 -5 59732.4 2137.51 4 3 2 -5 60222.0 1893.70 7 3 -2 -5 60967.9 2137.92 7 3 2 -5 61492.3 2087.54 2 -3 -2 5 60127.9 2031.39 1 -3 -2 5 61766.7 1909.08 6 -3 -2 5 55947.7 1959.29 3 -3 2 5 62283.3 2169.65 6 3 -2 -5 63740.7 2155.98 2 -3 2 5 61947.4 2064.54 1 -3 2 5 61895.6 2118.63 3 3 2 -5 58707.6 2047.85 5 3 2 -4 6609.01 907.144 5 -3 -2 4 7844.46 734.871 8 3 2 -4 7635.63 803.383 2 -3 2 4 8553.99 801.190 1 -3 -2 4 7680.46 789.926 1 3 2 -4 6769.78 791.234 4 -3 -2 4 6895.95 715.445 6 3 -2 -4 8488.00 785.707 2 -3 -2 4 7895.36 808.977 3 3 -2 -4 7682.20 761.024 4 -3 2 4 7694.22 846.163 6 3 -2 -4 8559.40 837.833 7 -3 2 4 7491.82 767.554 3 -3 2 4 8625.01 780.981 11 3 2 -4 8663.27 812.284 7 3 -2 -4 9130.89 801.214 10 3 -2 -3 2965.40 475.758 4 3 -2 -3 2584.36 455.045 7 -3 2 3 4082.83 516.128 3 -3 2 3 2472.38 405.999 1 -3 2 3 2521.83 488.936 6 -3 2 3 2698.95 480.662 11 3 -2 -3 2807.80 432.901 2 3 -2 -3 2501.26 443.775 10 3 -2 -2 83720.5 1816.13 4 3 -2 -2 83774.4 1630.25 2 3 -2 -2 81881.5 1584.90 16 3 -2 -2 85736.6 1905.50 7 3 -2 -2 89096.2 1738.37 15 -3 2 2 82806.6 1645.63 1 -3 2 2 87403.3 1754.17 14 -3 2 2 84361.0 1704.12 3 -3 2 2 85088.5 1974.15 6 -3 2 2 82967.6 1932.05 11 3 -2 -2 84667.7 1970.08 10 3 -2 -1 238599. 2486.61 2 -3 2 1 233911. 2524.57 1 3 -2 -1 221190. 3011.22 7 3 -2 -1 229389. 3009.21 15 -3 2 1 234719. 3093.78 6 -3 2 1 236401. 3361.10 11 3 -2 -1 218330. 3188.73 10 3 3 -7 1010.10 670.207 5 -3 -3 7 1319.44 617.026 8 3 3 -7 693.129 646.305 4 -3 -3 7 967.656 660.157 1 3 3 -7 599.716 593.193 2 -3 -3 7-50.6427 655.981 3 3 3 -6 9502.17 1078.68 4 -3 -3 6 9413.16 960.828 8 3 3 -6 8747.92 972.217 2 -3 -3 6 9587.31 1024.34 3 -3 -3 6 9082.81 966.219 1 3 3 -6 10129.2 1077.56 5 3 3 -5 96382.1 2864.16 4 -3 -3 5 99553.5 2687.46 8 3 3 -5 104330. 2840.76 2 -3 -3 5 97958.1 2661.65 1 -3 -3 5 101169. 2698.83 3 3 3 -5 107080. 3115.10 5 3 -3 -4 93858.9 2395.61 4 3 -3 -4 92275.9 2477.85 7 -3 3 4 91101.4 2474.49 6 3 -3 -4 93548.5 2329.43 2 -3 3 4 91275.3 2289.95 3 -3 3 4 91517.0 2267.80 1 3 -3 -4 92999.9 2675.56 10 3 -3 -3 347632. 4016.80 4 -3 3 3 342709. 3834.80 1 3 -3 -3 342809. 4331.68 7 3 -3 -3 355351. 3916.56 2 -3 3 3 354453. 4386.22 6 -3 3 3 353734. 3891.55 3 -3 3 3 335909. 4315.30 11 3 -3 -3 339914. 4364.55 10 3 -3 -2 163570. 2457.48 4 3 -3 -2 163201. 2287.53 16 3 -3 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57961.7 2132.16 13 -3 6 -1 57529.0 2019.31 11 3 -6 1 60484.3 1969.43 10 3 -6 2 129350. 2903.49 9 3 -6 2 130190. 3074.27 16 3 -6 2 121094. 3212.46 15 -3 6 -2 133786. 3436.78 14 -3 6 -2 131501. 3169.23 12 -3 6 -3 24004.9 1533.52 12 3 -7 -1 46995.7 1986.40 16 3 -7 -1 46096.1 2334.56 15 -3 7 1 46343.4 2249.36 13 3 -7 -1 44605.0 2045.91 10 3 -7 0 6476.34 780.524 16 3 -7 0 6244.86 853.462 15 -3 7 0 5633.17 916.055 14 -3 7 0 6113.86 914.613 13 -3 7 0 5899.09 859.941 11 3 -7 0 8130.30 886.017 10 3 -7 1 825.903 485.980 16 3 -7 1-252.674 493.095 15 -3 7 -1 124.033 635.755 14 -3 7 -1-112.346 593.408 13 -3 7 -1-437.566 619.427 11 3 -7 1 702.838 456.694 10 3 -7 2 25126.5 1367.53 9 3 -7 2 23320.6 1379.71 16 3 -7 2 23418.7 1519.01 15 -3 7 -2 23744.0 1565.14 14 -3 7 -2 25420.2 1675.80 13 -3 7 -2 25873.4 1519.14 12 3 -7 3 16826.5 1245.30 9 3 -7 3 17062.2 1307.97 16 3 -7 3 17326.1 1440.15 15 -3 7 -3 17671.4 1599.14 14 -3 7 -3 18105.9 1623.56 13 -3 7 -3 15836.0 1390.16 12 3 -8 0 22080.2 1529.52 16 3 -8 0 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2873.84 6 -4 0 6 90518.7 2887.20 3 4 0 -5 598.849 570.902 4 4 0 -5-32.0971 450.902 7 -4 0 5-307.507 508.460 1 -4 0 5-597.898 548.614 6 4 0 -5 181.929 453.487 2 -4 0 5 329.433 586.294 3 4 0 -4 43275.9 1905.53 4 4 0 -4 47888.7 1796.33 2 4 0 -4 49609.4 1921.97 7 -4 0 4 49459.8 1863.38 1 -4 0 4 50558.7 1947.92 3 -4 0 4 47647.7 1830.50 6 -4 1 7 212.923 755.632 3 4 -1 -7 849.122 788.528 4 -4 -1 7-156.186 639.177 1 4 1 -7 444.943 666.112 2 -4 -1 7 240.994 755.101 3 -4 1 6 5822.55 951.514 3 -4 1 6 6745.98 954.701 1 4 1 -6 5889.54 985.798 4 4 -1 -6 6315.88 994.626 4 4 1 -6 6407.50 872.456 7 4 -1 -6 5637.52 863.438 7 -4 1 6 7721.84 1045.21 6 -4 -1 6 5565.76 827.154 6 -4 -1 6 6664.55 924.165 1 4 1 -6 5603.11 886.196 2 -4 -1 6 5633.22 935.515 3 4 -1 -6 6197.95 876.253 2 4 1 -5 82085.9 2783.84 4 4 -1 -5 80261.3 2641.46 4 4 1 -5 85641.5 2720.83 2 4 1 -5 88551.9 2748.19 7 4 -1 -5 80158.6 2552.25 7 4 -1 -5 85184.8 2573.34 2 -4 -1 5 80074.3 2594.22 1 -4 -1 5 77895.1 2435.30 6 -4 -1 5 82309.6 2594.34 3 -4 1 5 80575.4 2528.56 6 -4 1 5 79435.0 2475.92 3 -4 1 5 84748.6 2547.40 1 4 -1 -4 34359.6 1607.56 4 -4 -1 4 31708.5 1659.18 1 4 -1 -4 33091.7 1464.51 2 4 1 -4 28273.4 1812.25 7 4 -1 -4 34771.1 1596.48 7 -4 1 4 31085.6 1431.68 1 -4 1 4 35764.5 1578.04 3 -4 1 4 36642.5 1652.46 6 4 -1 -3 370498. 4485.71 2 4 -1 -3 369383. 4863.68 7 -4 1 3 367417. 4808.19 6 -4 1 3 372793. 4775.90 11 4 -1 -3 362964. 4701.74 10 -4 -2 7 18890.2 1537.97 1 4 2 -6 65904.2 2749.97 4 4 -2 -6 74873.8 2802.30 4 4 2 -6 68319.7 2803.37 2 4 -2 -6 71973.4 2710.68 7 -4 -2 6 72833.6 2704.32 3 -4 2 6 71621.7 2663.16 6 -4 -2 6 74150.8 2737.45 1 -4 2 6 65141.2 2505.09 3 4 -2 -6 76564.4 2722.44 2 -4 2 6 71212.0 2593.39 1 -4 2 5 37713.6 1715.37 1 4 -2 -5 36026.2 1808.08 4 4 2 -5 27499.4 1833.90 2 4 2 -5 29107.0 1979.16 7 -4 -2 5 33503.8 1894.79 1 4 -2 -5 35977.3 1767.82 7 -4 -2 5 38014.8 2020.26 3 4 -2 -5 37272.8 1731.86 2 -4 2 5 39173.0 1846.83 6 -4 2 5 37661.1 1732.41 3 4 -2 -4 56284.7 1977.08 4 4 -2 -4 55850.8 2039.60 7 4 -2 -4 57083.7 1912.32 2 -4 2 4 56280.6 1899.86 3 -4 2 4 59575.2 2153.50 6 -4 2 4 59188.1 2000.56 11 -4 2 4 54375.6 1852.74 1 4 -2 -4 58390.0 2025.38 10 -4 2 3 2497.95 514.322 1 4 -2 -3 3323.44 642.960 4 4 -2 -3 2370.94 570.504 7 -4 2 3 4556.30 770.999 6 -4 2 3 3447.03 668.606 11 4 -2 -3 2263.97 485.453 2 4 -2 -3 2766.55 622.014 10 -4 2 3 3441.00 609.754 3 4 -2 -2 9825.13 827.654 7 -4 2 2 8131.51 794.670 6 -4 2 2 8335.66 857.440 11 4 -2 -2 8042.87 794.770 10 -4 -3 7-313.007 721.268 8 -4 -3 6 5437.78 1035.75 1 4 3 -6 3729.30 1093.58 2 -4 -3 6 6112.43 1099.02 3 4 -3 -5 9291.68 1051.59 4 4 -3 -5 9687.97 1029.10 7 -4 3 5 8985.04 1049.03 6 4 -3 -5 10134.4 951.006 2 -4 3 5 9168.78 947.787 3 -4 3 5 9584.65 955.224 1 4 -3 -4 158190. 3346.48 4 -4 3 4 147292. 3015.22 1 4 -3 -4 153345. 3401.12 7 -4 3 4 156675. 3442.86 6 -4 3 4 155382. 3326.09 11 4 -3 -4 149153. 3387.89 10 4 -3 -3 55741.4 1921.29 7 -4 3 3 55849.8 1969.73 6 -4 3 3 54073.1 1923.97 11 4 -3 -3 56249.1 2012.74 10 4 -3 -2 318620. 4362.05 7 -4 3 2 318739. 4450.96 6 4 -3 -2 310648. 4579.32 10 4 -3 -1 66364.9 2056.14 7 4 -3 -1 62431.9 2065.82 15 -4 3 1 58307.2 2087.04 11 4 -3 -1 60127.4 2136.01 10 4 -4 -5 78285.7 2788.48 7 -4 4 5 78012.4 2765.83 6 4 -4 -4 1748.61 632.675 7 -4 4 4 2471.29 804.287 6 4 -4 -4 1125.60 601.247 10 4 -4 -3 2437.54 606.661 7 -4 4 3 2850.18 694.574 6 -4 4 3 3203.05 755.260 11 4 -4 -3 2131.26 624.236 10 4 -4 -2 1278.19 433.014 7 -4 4 2 2025.71 553.510 6 -4 4 2 1432.29 529.120 11 4 -4 -2 1276.21 477.753 10 4 -4 -1 123581. 2673.33 16 4 -4 -1 122702. 2677.96 7 4 -4 -1 124936. 2933.59 15 -4 4 1 125312. 2967.82 14 -4 4 1 121939. 2732.89 6 -4 4 1 120885. 3034.27 11 4 -4 -1 123150. 3050.58 10 4 -4 0 7663.15 878.745 15 -4 4 0 7322.06 899.063 11 4 -4 0 7436.15 872.426 10 4 -5 -4 97003.7 2948.90 7 -4 5 4 94466.9 2896.59 6 -4 5 4 100853. 3051.96 11 4 -5 -4 90159.5 3189.46 10 4 -5 -3 5212.53 713.530 7 -4 5 3 4732.44 789.261 6 -4 5 3 4860.62 827.761 11 4 -5 -3 5382.54 840.601 10 4 -5 -2 156487. 3193.61 7 -4 5 2 155194. 3175.83 6 -4 5 2 153565. 3477.87 11 4 -5 -2 162300. 3575.49 10 4 -5 -1 1122.06 465.626 16 4 -5 -1 1442.56 564.768 15 -4 5 1 1605.07 722.997 14 -4 5 1 1295.37 639.064 13 -4 5 1 1110.91 715.307 11 4 -5 -1 3012.98 700.704 10 4 -5 0 46150.7 1814.66 16 4 -5 0 47274.0 2052.59 15 -4 5 0 46451.9 2057.65 14 -4 5 0 46693.3 2033.06 11 4 -5 0 46590.3 2034.32 10 -4 6 3 2785.50 668.614 6 -4 6 3 4216.76 833.445 11 4 -6 -3 4389.24 830.058 10 4 -6 -2 12780.2 1150.04 15 -4 6 2 10461.6 1070.95 11 4 -6 -2 12034.3 1127.18 10 4 -6 -1 59862.7 2015.34 16 4 -6 -1 57584.5 2188.90 15 -4 6 1 57429.5 2179.59 14 -4 6 1 59185.2 2263.02 13 -4 6 1 57574.1 2205.03 11 4 -6 -1 56678.9 2185.79 10 4 -6 0 35949.4 1655.49 16 4 -6 0 35674.1 1850.23 15 -4 6 0 37710.0 1923.46 14 -4 6 0 35135.0 1838.19 13 -4 6 0 34058.4 1795.73 11 4 -6 0 35440.2 1789.33 10 4 -6 1 161590. 3651.90 16 4 -6 1 154657. 3982.28 15 -4 6 -1 160718. 4094.10 14 4 -6 1 160907. 3763.69 10 -4 7 2 74083.4 2593.99 14 -4 7 2 68671.8 2568.82 11 4 -7 -2 74646.8 2860.43 10 4 -7 -1 35914.8 1693.59 16 4 -7 -1 39378.2 2008.37 15 -4 7 1 38048.6 1900.27 14 -4 7 1 37718.2 2008.43 13 -4 7 1 36389.2 1882.25 11 4 -7 -1 37705.5 1894.53 10 4 -7 0 35212.9 1698.14 16 4 -7 0 35850.9 1906.31 15 -4 7 0 37341.1 1923.02 14 -4 7 0 35012.5 1942.41 13 4 -7 0 34652.0 1802.09 10 4 -7 1 659.112 526.852 16 4 -7 1-220.140 662.777 15 -4 7 -1 273.291 736.822 13 4 -7 1 240.258 582.848 10 4 -7 2 347.715 445.255 16 -4 7 -2 3339.36 1123.67 13 4 -8 -1 859.027 542.268 16 4 -8 -1 681.513 618.203 15 -4 8 1-186.825 697.310 14 -4 8 1-200.365 776.209 13 -4 8 1 607.471 726.392 11 4 -8 -1 147.091 515.109 10 4 -8 0 77076.3 2702.57 16 4 -8 0 81745.1 3071.32 15 -4 8 0 78643.9 2901.99 14 -4 8 0 78732.0 3105.65 13 4 -8 0 80939.0 2915.36 10 4 -8 1 4284.37 823.505 16 4 -8 1 3752.47 817.684 15 -4 8 -1 5513.62 1048.78 14 -4 8 -1 4178.00 1005.57 13 4 -8 2 74890.7 2850.57 16 4 -8 2 72611.8 3099.00 15 4 -9 0 212.573 586.906 16 4 -9 0 1121.32 755.004 15 -4 9 0 1082.46 955.316 13 -4 9 0 244.524 928.995 11 5 0 -6 221.726 817.570 4 5 0 -6-651.453 770.794 7 -5 0 6-322.172 805.541 6 5 0 -6 50.9335 570.413 2 -5 0 6 282.657 620.564 1 -5 0 6 1070.46 861.573 3 5 -1 -6 2551.88 935.566 4 -5 1 6 2089.64 767.598 1 5 -1 -6 2730.05 868.496 7 -5 1 6 2453.22 908.558 6 -5 1 6 1753.55 861.126 3 5 -1 -6 2129.21 737.378 2 5 -1 -5 4115.99 828.707 7 -5 1 5 4090.27 806.766 1 -5 1 5 3510.55 832.808 6 5 -1 -5 3954.31 747.422 2 -5 1 5 3265.49 870.380 3 5 -2 -6 34880.6 2137.60 4 -5 2 6 33119.4 1950.85 1 -5 2 5 37777.7 1884.87 1 5 -2 -5 39139.1 2114.34 4 5 -2 -5 38421.5 2017.51 7 -5 2 5 39733.9 2042.71 6 5 -2 -4 24967.5 1554.49 7 -5 2 4 25808.6 1621.82 6 5 -2 -4 28292.8 1686.77 10 5 -3 -5 20054.2 1513.60 7 -5 3 5 19877.6 1556.22 6 5 -3 -4 25817.1 1599.93 7 -5 3 4 25987.7 1652.25 6 -5 3 4 27777.4 1747.94 11 5 -3 -4 26853.3 1676.14 10 5 -3 -3 99953.0 2996.71 7 -5 3 3 98928.4 2992.01 6 -5 3 3 105184. 3158.24 11 5 -3 -3 97675.8 2996.78 10 5 -4 -5 3520.20 850.948 7 -5 4 5 3859.35 1052.88 6 5 -4 -4 36877.7 1945.86 7 -5 4 4 34725.4 1858.11 6 -5 4 4 41534.6 2125.85 11 5 -4 -4 37155.1 1999.45 10 5 -4 -3 1590.95 628.557 7 -5 4 3 2020.01 725.223 6 -5 4 3 2172.85 789.281 11 5 -4 -3 2325.10 669.451 10 5 -4 -2 4864.74 811.995 7 -5 4 2 4866.24 922.702 11 5 -4 -2 2803.21 734.947 10 5 -5 -4 2875.54 695.122 7 -5 5 4 1877.04 764.133 6 -5 5 4 3330.34 941.656 11 5 -5 -4 3130.34 780.491 10 5 -5 -3 148519. 3766.54 7 -5 5 3 140789. 3543.39 6 -5 5 3 147636. 3917.16 11 5 -5 -3 139180. 3777.44 10 -5 5 2 2206.80 679.964 6 -5 5 2 1374.01 734.476 11 5 -5 -2 2055.50 681.741 10 5 -5 -1 155676. 4093.92 15 -5 5 1 164705. 4235.93 11 5 -5 -1 161202. 4294.68 10 5 -6 -4 18454.0 1506.38 7 -5 6 4 16757.8 1477.55 6 -5 6 4 17090.1 1586.87 11 5 -6 -4 18851.0 1738.81 10 5 -6 -3 522.536 576.836 7 -5 6 3 309.501 618.337 6 -5 6 3 74.8669 718.506 11 5 -6 -3-168.617 545.169 10 -5 6 2 736.051 772.177 11 5 -6 -2 579.509 626.356 10 5 -6 -1 15537.5 1391.46 15 -5 6 1 15758.4 1483.42 11 5 -6 -1 17057.3 1541.73 10 -5 7 2 45315.0 2393.91 11 5 -7 -2 48493.4 2488.36 10 5 -7 -1 26671.1 1859.34 15 -5 7 1 29806.0 2047.16 14 -5 7 1 30019.6 2038.83 13 -5 7 1 27773.4 1985.85 11 5 -7 -1 30851.5 2041.01 10 5 -7 0 17594.2 1680.71 15 -5 7 0 17015.7 1640.41 13 5 -7 0 20281.4 1698.19 10 -5 8 1 11414.9 1548.00 13 0 0 0 0.00 0.00 0 TITL MBE_183GPa in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.283094 9.491031 6.595692 90.0000 100.6228 90.0000 ZERR 8.00 0.000577 0.000926 0.000565 0.0000 0.0105 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H Br UNIT 16.00 40.00 8.00 TREF HKLF 4 END ; _shelx_hkl_checksum 48454 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 _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 0.22748(7) 0.94543(4) 0.80994(5) 0.0375(2) Uani 1 1 d . . . . . C1 C -0.1072(8) 0.8606(4) 0.7009(6) 0.0370(10) Uani 1 1 d . . . . . H11 H -0.240616 0.931571 0.694375 0.044 Uiso 1 1 calc R U . . . H12 H -0.108388 0.826966 0.561889 0.044 Uiso 1 1 calc R U . . . C2 C -0.1645(8) 0.7411(4) 0.8319(5) 0.0388(11) Uani 1 1 d . . . . . H21 H -0.319524 0.694748 0.765993 0.058 Uiso 1 1 calc R U . . . H22 H -0.186742 0.776204 0.963999 0.058 Uiso 1 1 calc R U . . . H23 H -0.024189 0.675227 0.850151 0.058 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 Br1 0.0299(5) 0.0420(5) 0.0409(4) -0.00170(13) 0.0076(4) -0.00559(13) C1 0.029(4) 0.042(4) 0.039(3) 0.0027(14) 0.002(3) 0.0015(16) C2 0.035(4) 0.030(4) 0.051(3) 0.0007(15) 0.007(3) -0.0034(15) 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' 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 _geom_angle_publ_flag C2 C1 Br1 111.5(3) . . ? C2 C1 H11 109.3 . . ? Br1 C1 H11 109.3 . . ? C2 C1 H12 109.3 . . ? Br1 C1 H12 109.3 . . ? H11 C1 H12 108.0 . . ? C1 C2 H21 109.5 . . ? C1 C2 H22 109.5 . . ? H21 C2 H22 109.5 . . ? C1 C2 H23 109.5 . . ? H21 C2 H23 109.5 . . ? H22 C2 H23 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 Br1 C1 1.955(4) . ? C1 C2 1.491(5) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 H21 0.9600 . ? C2 H22 0.9600 . ? C2 H23 0.9600 . ? _cod_database_fobs_code 2109080