#------------------------------------------------------------------------------ #$Date: 2022-11-10 02:38:44 +0000 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/90/2109087.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_2109087 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 I' _chemical_formula_sum 'C2 H5 I' _chemical_formula_weight 155.96 _chemical_name_systematic iodoethane _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 102.262(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.5767(13) _cell_length_b 9.7073(6) _cell_length_c 6.8424(3) _cell_measurement_reflns_used 1135 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 26.72 _cell_measurement_theta_min 4.76 _cell_volume 361.96(9) _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 1880000 _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.424 _diffrn_measured_fraction_theta_max 0.386 _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 0.0254 _diffrn_reflns_av_unetI/netI 0.0124 _diffrn_reflns_Laue_measured_fraction_full 0.424 _diffrn_reflns_Laue_measured_fraction_max 0.386 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1671 _diffrn_reflns_point_group_measured_fraction_full 0.424 _diffrn_reflns_point_group_measured_fraction_max 0.386 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.772 _diffrn_reflns_theta_min 4.780 _exptl_absorpt_coefficient_mu 8.571 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.118 _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 2.862 _exptl_crystal_description disc _exptl_crystal_F_000 280 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.21 _refine_diff_density_max 0.474 _refine_diff_density_min -0.412 _refine_diff_density_rms 0.124 _refine_ls_extinction_coef 0.172(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.256 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 30 _refine_ls_number_reflns 299 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.247 _refine_ls_R_factor_all 0.0268 _refine_ls_R_factor_gt 0.0256 _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^)+(0.0437P)^2^+0.2787P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0682 _refine_ls_wR_factor_ref 0.0685 _reflns_Friedel_coverage 0.000 _reflns_number_gt 293 _reflns_number_total 299 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5073sup1.cif _cod_data_source_block MIE_1.88GPa _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2109087 _publcif_datablock.id {1ce1679f-83cf-4728-ab0e-ec0ee29f00b2} _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 0.144 _shelx_estimated_absorpt_t_max 0.266 _exptl_absorpt_special_details ; Data were collected at room temperature (295(2) K) and pressure of 1.88(2) GPa (1880000 kPa). ; _shelx_res_file ; TITL MIE_188GPa in P2(1)/n mie_188gpa.res created by SHELXL-2018/3 at 09:56:19 on 12-Oct-2021 REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.576712 9.707341 6.842395 90.0000 102.2623 90.0000 ZERR 4.00 0.001253 0.000592 0.000293 0.0000 0.0101 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H I UNIT 8.00 20.00 4.00 L.S. 50 BOND $H FMAP 2 PLAN 100 OMIT 0 55 ISOR 0.005 C2 ACTA SIZE 0.37 0.37 0.21 HTAB WGHT 0.043700 0.278700 EXTI 0.172333 FVAR 11.81951 I1 3 0.224640 0.947968 0.804545 11.00000 0.02494 0.03385 = 0.03507 -0.00091 0.00766 -0.00405 C1 1 -0.127611 0.852124 0.699242 11.00000 0.01411 0.04142 = 0.03524 -0.00145 -0.00198 -0.00141 AFIX 23 H11 2 -0.255298 0.921028 0.691250 11.00000 -1.20000 H12 2 -0.135882 0.816336 0.565615 11.00000 -1.20000 AFIX 0 C2 1 -0.173825 0.738454 0.831028 11.00000 0.01908 0.03358 = 0.03631 -0.00154 -0.00109 0.00063 AFIX 137 H21 2 -0.333166 0.699860 0.779321 11.00000 -1.50000 H22 2 -0.167089 0.773435 0.963316 11.00000 -1.50000 H23 2 -0.051160 0.668425 0.835826 11.00000 -1.50000 AFIX 0 HKLF 4 REM MIE_188GPa in P2(1)/n REM wR2 = 0.0685, GooF = S = 1.256, Restrained GooF = 1.247 for all data REM R1 = 0.0256 for 293 Fo > 4sig(Fo) and 0.0268 for all 299 data REM 30 parameters refined using 6 restraints END WGHT 0.0437 0.2787 REM Instructions for potential hydrogen bonds HTAB C1 I1_$6 HTAB C2 I1_$8 HTAB C2 I1_$9 HTAB C2 I1_$11 HTAB C2 I1_$13 REM Highest difference peak 0.474, deepest hole -0.412, 1-sigma level 0.124 Q1 1 -0.1454 0.9016 1.0581 11.00000 0.05 0.47 Q2 1 -0.4598 0.9407 0.8258 11.00000 0.05 0.38 Q3 1 -0.4954 0.5646 0.7333 11.00000 0.05 0.38 Q4 1 -0.2569 0.9522 0.8079 11.00000 0.05 0.35 Q5 1 0.2458 1.0423 0.9281 11.00000 0.05 0.35 Q6 1 -0.1380 0.5879 0.8810 11.00000 0.05 0.35 Q7 1 0.0983 0.8003 0.9487 11.00000 0.05 0.32 Q8 1 0.2068 0.7445 0.8083 11.00000 0.05 0.30 Q9 1 0.2861 0.8227 0.6603 11.00000 0.05 0.30 Q10 1 -0.2337 1.0484 0.6167 11.00000 0.05 0.29 Q11 1 -0.4169 0.8962 0.5810 11.00000 0.05 0.29 Q12 1 -0.1431 0.7643 0.7362 11.00000 0.05 0.26 Q13 1 0.1955 0.8654 0.7345 11.00000 0.05 0.26 Q14 1 0.2000 1.0162 0.7191 11.00000 0.05 0.26 Q15 1 -0.0115 0.6859 0.8882 11.00000 0.05 0.25 Q16 1 -0.1177 0.9368 0.9795 11.00000 0.05 0.24 Q17 1 0.4120 0.9363 0.6226 11.00000 0.05 0.23 Q18 1 -0.0018 0.5464 0.9111 11.00000 0.05 0.23 Q19 1 -0.2600 0.8194 0.8028 11.00000 0.05 0.22 Q20 1 -0.3694 0.6057 0.9545 11.00000 0.05 0.22 ... ; _shelx_res_checksum 38771 _shelx_hkl_file ; 0 0 -3 160.159 102.302 2 0 0 3 818.046 114.301 8 0 0 3 88.3541 102.196 6 0 0 -3 339.936 121.796 7 0 0 -3 1604.97 179.699 4 0 0 3 152.153 102.053 11 0 0 -3 398.657 123.796 5 0 0 3 244.299 113.888 1 0 0 -3 202.611 107.288 10 0 0 3 1132.35 167.192 3 0 0 4 67052.5 1193.98 3 0 0 -4 80029.8 1280.59 2 0 0 -4 58392.7 1031.66 10 0 0 -4 64410.8 1143.28 7 0 0 4 60945.9 1129.41 6 0 0 4 65014.7 1258.65 11 0 0 4 78586.9 1273.77 1 0 0 -4 67392.3 1226.34 4 0 0 4 63846.9 967.850 8 0 0 -4 74502.8 1427.39 5 0 0 -5 102.889 207.852 4 0 0 5 72.7626 234.261 3 0 0 5 146.319 219.021 1 0 0 5 19.3381 221.250 6 0 0 -5 171.824 185.390 2 0 0 6 182547. 2741.13 1 0 0 -6 185502. 2772.03 7 0 0 -6 196659. 2922.64 4 0 0 6 184570. 2784.29 3 0 0 -6 195029. 2833.79 2 0 0 6 188034. 2814.43 6 0 0 -7 680.859 550.493 2 0 0 7 413.221 402.803 1 0 0 -7 180.012 499.007 7 0 0 7 10.8174 369.885 6 0 1 -2 212010. 1437.29 2 0 1 -2 204371. 1530.43 7 0 -1 2 205239. 1445.65 1 0 -1 2 198849. 1527.12 3 0 1 2 212688. 1424.09 1 0 -1 2 219466. 1670.89 11 0 -1 -2 213805. 1424.93 2 0 -1 -2 213394. 1330.57 5 0 1 2 212777. 1289.03 8 0 1 -2 206326. 1570.71 4 0 -1 2 203410. 1542.53 6 0 -1 -2 207941. 1312.21 7 0 1 -2 208267. 1540.26 10 0 -1 -2 194835. 1397.33 4 0 1 2 209708. 1373.10 6 0 1 2 208363. 1431.57 3 0 -1 4 187849. 2316.17 11 0 -1 -4 173889. 1848.51 7 0 1 -4 189459. 2153.29 4 0 1 4 173003. 1881.97 1 0 -1 -4 181552. 1826.50 5 0 1 4 174812. 1888.57 11 0 1 4 168802. 1656.43 8 0 1 4 192094. 2033.78 3 0 1 -4 178625. 1947.90 2 0 1 -4 174821. 1915.84 10 0 1 4 176985. 1891.67 6 0 -1 4 170727. 1985.59 6 0 1 -4 161313. 1942.65 7 0 -1 -4 184911. 1644.24 10 0 -1 -4 186303. 1996.10 4 0 -1 -4 171511. 1900.69 2 0 -1 4 168704. 1543.42 8 0 -1 4 181865. 1962.62 1 0 -1 4 182853. 2130.38 3 0 1 5 760499. 4185.30 8 0 1 -5 743024. 4927.52 7 0 1 -5 733671. 4652.54 10 0 -1 -5 727181. 4516.82 2 0 1 5 707409. 4487.92 6 0 -1 -5 749375. 4514.51 5 0 -1 5 697217. 4745.18 6 0 -1 -5 716667. 4615.29 4 0 -1 -5 690393. 4298.26 7 0 1 5 699698. 4483.56 1 0 -1 5 692384. 4549.17 1 0 1 5 708709. 4481.94 3 0 1 -5 710880. 4701.94 2 0 -1 5 710444. 4782.85 3 0 1 -6 35704.6 1460.13 7 0 1 6 36158.0 1209.58 3 0 -1 6 37670.1 1340.59 6 0 -1 6 34579.2 1219.66 1 0 -1 -6 36316.8 1217.88 4 0 -1 -6 35467.3 1175.63 2 0 1 6 36830.8 1219.82 1 0 1 -6 32009.7 1366.02 2 0 1 6 34499.0 1194.82 6 0 -1 -6 35849.1 1158.08 7 0 1 7 141158. 2772.73 3 0 1 7 134542. 2790.91 6 0 -1 -7 139896. 2815.12 4 0 1 7 123292. 2626.92 1 0 -1 -7 119323. 2637.46 2 0 -1 -7 131730. 2708.71 7 0 1 8 615.637 491.451 1 0 -1 -8 471.839 692.902 7 0 -1 -8 135.154 1045.49 2 0 2 -2 642560. 3659.11 7 0 2 -2 674778. 3921.26 10 0 -2 3 268717. 2231.11 1 0 -2 -3 270066. 1624.93 12 0 2 -3 269221. 4184.38 15 0 2 -3 263391. 2632.98 10 0 -2 -3 256822. 1914.85 5 0 -2 3 270898. 2452.89 6 0 -2 -3 256385. 1898.83 7 0 -2 -3 260392. 1483.66 10 0 2 3 266657. 1639.65 9 0 -2 -3 272975. 2130.54 4 0 2 -3 265781. 2491.95 7 0 2 3 259006. 1925.83 6 0 -2 3 260307. 2549.64 11 0 2 -3 254876. 2437.63 2 0 2 3 273131. 2032.54 8 0 2 3 267259. 2087.03 3 0 2 3 259929. 1552.86 11 0 2 3 263209. 2025.88 1 0 -2 -3 261055. 2044.89 2 0 -2 -4 53867.3 1029.00 5 0 2 -4 48157.1 1276.20 7 0 2 -4 46910.0 1413.24 15 0 -2 -4 44777.0 1000.87 4 0 2 4 51532.5 989.716 8 0 -2 -4 51497.8 1075.46 2 0 2 -4 48126.0 1309.54 10 0 2 -4 55576.8 1298.24 2 0 -2 4 52160.8 1234.64 6 0 2 4 48995.4 1015.76 6 0 2 4 51084.6 1059.94 1 0 -2 4 42730.0 1187.64 11 0 2 4 54715.3 1098.57 3 0 -2 4 55361.4 1159.02 1 0 -2 -4 53312.2 1033.26 7 0 2 -5 4607.24 619.483 7 0 -2 5 5412.86 461.136 1 0 2 5 6030.77 459.905 1 0 2 5 5847.55 448.514 6 0 -2 -5 6349.35 452.190 7 0 2 5 5781.74 476.073 3 0 -2 -5 5734.75 473.701 4 0 2 5 5924.66 418.663 8 0 2 -5 4561.61 547.955 2 0 -2 -5 5513.95 437.671 2 0 -2 5 5948.75 539.584 6 0 2 -5 5008.51 612.539 10 0 -2 -6 53553.2 1390.99 7 0 -2 -6 54425.7 1504.35 4 0 -2 -6 52037.5 1408.82 2 0 2 6 52082.2 1428.75 3 0 2 6 51507.4 1430.49 6 0 2 6 51853.7 1454.14 1 0 -2 -7 72854.2 1896.31 7 0 2 7 75693.9 2071.56 6 0 2 7 75610.5 2037.45 1 0 -2 -7 75327.1 1992.66 2 0 -2 -7 74137.6 1992.48 4 0 2 7 74192.6 1966.63 3 0 2 8 74052.6 2270.87 3 0 -2 -8 82602.8 2817.87 2 0 -2 -8 86651.6 2637.33 7 0 2 8 69700.6 2374.45 6 0 2 8 80439.8 2580.92 1 0 3 0 490.873 152.542 9 0 3 1 186828. 1635.12 1 0 -3 -1 184605. 1428.84 4 0 3 1 183584. 1345.84 15 0 -3 -1 181087. 1484.02 2 0 3 1 177619. 1498.76 9 0 -3 -1 183370. 1519.52 5 0 3 1 187261. 1531.34 8 0 3 1 177643. 1394.86 3 0 -3 -2 440306. 2333.41 7 0 -3 -2 408394. 2464.18 5 0 3 2 419878. 2424.78 8 0 3 2 407699. 2413.33 1 0 -3 -2 439221. 2468.78 4 0 3 2 432875. 2364.85 9 0 -3 -2 441390. 2453.52 2 0 3 2 417411. 2379.68 3 0 -3 -3 508677. 3109.21 4 0 -3 -3 524783. 2570.04 12 0 -3 -3 525014. 2821.08 7 0 3 3 530830. 2779.26 9 0 3 3 544438. 3078.55 8 0 3 3 526342. 3101.29 3 0 3 3 553978. 3123.97 1 0 3 3 547840. 2839.25 6 0 -3 -3 543521. 3111.44 2 0 -3 -3 534147. 3061.05 5 0 3 4 625080. 3652.40 6 0 -3 -4 615891. 3798.06 2 0 -3 -4 642432. 3919.46 4 0 -3 -4 627662. 3574.87 7 0 3 4 639329. 3744.24 8 0 -3 -4 609465. 3699.88 5 0 3 4 615860. 3775.62 1 0 3 4 628902. 3857.17 3 0 3 5 302052. 2903.04 8 0 -3 -5 310392. 3069.44 2 0 3 5 299384. 2892.78 6 0 -3 -5 314161. 2886.61 7 0 3 5 296602. 3000.08 1 0 -3 -5 309770. 2903.39 5 0 -3 -5 304721. 3130.65 4 0 3 5 298127. 3058.83 3 0 3 6 234398. 3083.65 3 0 -3 -6 227873. 3066.36 4 0 -3 -6 235529. 2941.67 5 0 3 6 236692. 3003.22 6 0 3 6 230120. 3036.23 1 0 -3 -6 232612. 2853.30 7 0 3 6 237700. 2916.96 8 0 3 7 52244.6 1753.43 1 0 3 7 49708.5 1617.47 3 0 3 7 50693.4 1674.48 6 0 -3 -7 44633.3 1564.82 4 0 -3 -7 51510.7 1625.50 7 0 -3 -7 49397.0 1612.84 2 0 3 8 16804.6 1244.22 6 0 -3 -8 16323.8 1187.81 7 0 -4 -2 73847.6 1111.78 4 0 4 2 71381.3 828.529 15 0 4 2 76996.2 882.461 6 0 4 2 70277.6 1131.14 8 0 4 2 73499.9 1174.66 9 0 -4 -2 74546.3 1185.15 2 0 4 2 75776.7 1157.24 1 0 4 2 74140.1 1086.84 3 0 -4 -2 70606.4 1158.68 5 0 4 3 358763. 2770.92 8 0 -4 -3 369116. 2807.88 4 0 4 3 370367. 2740.51 9 0 4 3 367917. 2316.14 6 0 -4 -3 380521. 2868.93 2 0 4 3 372263. 2760.93 3 0 -4 -3 363133. 2811.96 5 0 4 3 362924. 2738.25 1 0 4 4 991.171 247.108 1 0 -4 -4 574.410 208.838 5 0 4 4 455.983 178.594 6 0 -4 -4 1408.48 250.020 7 0 -4 -4 1580.34 296.905 4 0 4 4 1979.52 293.341 3 0 4 4 621.756 213.736 8 0 -4 -4 738.112 222.595 2 0 -4 -5 33298.3 1037.43 7 0 4 5 36151.8 1100.62 8 0 -4 -5 19475.9 823.967 2 0 -4 -5 18258.6 822.003 4 0 -4 -5 20344.6 812.623 5 0 4 5 19758.6 778.392 6 0 4 5 19083.7 821.311 3 0 4 5 20650.3 855.253 1 0 4 6 9215.13 691.863 3 0 4 6 9708.03 705.421 1 0 -4 -6 10316.9 738.317 4 0 -4 -6 9756.91 698.967 2 0 4 6 8420.17 648.626 8 0 -4 -6 9523.89 655.836 5 0 -4 -7 146273. 2823.73 2 0 -4 -7 125891. 2698.19 4 0 4 7 116824. 2475.65 3 0 4 7 145311. 2850.87 1 0 -5 -1 3481.66 315.304 5 0 5 1 2294.97 423.371 15 0 5 1 3252.93 428.119 9 0 5 2 710059. 3711.76 3 0 5 2 709796. 3272.52 15 0 5 2 717587. 4129.19 8 0 -5 -2 713105. 3664.87 4 0 -5 -2 716663. 4091.76 5 0 5 2 714522. 4618.69 9 0 5 3 9726.84 520.821 8 0 -5 -3 9388.29 509.778 4 0 -5 -3 10297.3 548.556 2 0 5 3 8948.87 485.334 3 0 5 3 10274.5 537.082 1 0 5 3 9151.98 566.672 9 0 5 4 849278. 5041.35 8 0 -5 -4 879265. 5198.74 4 0 -5 -4 861862. 4999.80 5 0 5 4 813866. 4877.44 1 0 -5 -4 872759. 5234.75 2 0 5 4 835878. 4899.70 3 0 5 5 2314.79 385.463 8 0 5 5 2449.03 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167319. 2572.74 10 -2 -2 5 96925.8 1701.86 6 -2 -2 5 100591. 1782.54 11 2 2 -5 101810. 1783.56 10 2 2 -4 23802.7 776.894 15 2 2 -4 28630.5 871.644 7 2 2 -4 19342.5 626.997 16 2 2 -4 23084.2 634.524 4 -2 -2 4 23316.9 758.269 13 -2 -2 4 17852.3 664.776 6 2 2 -4 26636.0 834.298 10 2 2 -3 14271.7 557.143 16 2 2 -3 15058.8 594.853 15 2 2 -3 12844.5 422.549 4 2 2 -3 14844.3 613.429 7 -2 -2 3 12563.6 541.088 13 -2 -2 3 13938.9 542.303 6 2 2 -3 13545.2 562.337 10 2 2 -3 14416.6 396.911 9 -2 -2 3 13588.2 422.556 3 2 2 -2 291192. 2440.95 16 2 2 -2 286368. 2496.94 15 2 2 -2 289368. 2454.74 10 2 3 -8 1851.52 593.267 7 -2 -3 8 2045.66 569.677 6 -2 -3 8 1437.54 513.170 11 2 3 -8 1108.95 546.233 10 2 3 -7 11050.7 822.207 7 -2 -3 7 11674.9 816.053 6 -2 -3 7 12123.3 840.389 11 2 3 -7 13373.3 885.656 10 2 3 -6 157655. 2542.58 7 -2 -3 6 150137. 2388.20 6 -2 -3 6 152720. 2457.04 11 2 3 -6 157094. 2550.25 10 2 3 -5 225922. 2692.27 7 -2 -3 5 212319. 2487.25 6 -2 -3 5 216362. 2619.95 11 2 3 -5 222605. 2720.85 10 2 3 -4 611735. 3828.63 15 2 3 -4 666908. 4216.86 7 2 3 -4 593666. 3571.74 16 -2 -3 4 644012. 3826.19 13 -2 -3 4 583968. 3618.11 6 2 3 -4 618610. 3991.95 10 2 3 -3 509046. 3149.92 16 2 3 -3 509911. 3280.18 15 2 3 -3 526747. 3420.72 7 -2 -3 3 485880. 3119.50 13 -2 -3 3 507594. 2907.20 6 2 3 -3 492945. 3258.07 10 2 3 -3 510392. 2492.16 9 2 3 -2 679271. 3697.70 15 2 3 -2 681427. 3758.98 10 2 3 -1 382070. 2413.72 8 2 3 -1 375322. 2850.33 16 2 3 -1 381461. 2858.09 15 -2 -3 1 387714. 2846.54 13 -2 -3 1 383316. 2796.36 12 2 3 -1 386110. 2728.25 9 2 3 0 194724. 2191.82 9 2 4 -8 14464.5 1271.97 7 2 4 -7 202935. 3357.62 7 -2 -4 7 200318. 3239.23 6 -2 -4 7 199135. 3287.86 11 2 4 -6 15657.5 846.305 7 -2 -4 6 12545.4 752.125 6 -2 -4 6 15661.4 862.572 11 2 4 -6 14432.4 853.017 10 2 4 -5 124243. 1980.24 15 2 4 -5 124249. 2030.77 7 -2 -4 5 126731. 2006.90 14 -2 -4 5 116953. 1876.94 13 -2 -4 5 117660. 1893.31 6 -2 -4 5 117427. 2019.45 11 2 4 -5 122830. 2120.49 10 2 4 -4 1017.05 251.060 15 -2 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515.153 7 -2 -5 7 536.554 457.087 6 -2 -5 7 1456.00 476.623 11 2 5 -7 1009.87 496.864 10 2 5 -6 188822. 2897.86 7 -2 -5 6 190537. 2922.29 6 -2 -5 6 193798. 3068.08 11 2 5 -6 186560. 2993.19 10 2 5 -5 4643.78 448.920 7 2 5 -5 4916.76 486.613 15 -2 -5 5 4968.01 503.345 14 -2 -5 5 6233.34 508.272 13 -2 -5 5 5046.17 471.095 6 -2 -5 5 4722.15 506.696 11 2 5 -5 5082.65 520.202 10 2 5 -4 773019. 4856.76 16 2 5 -4 811266. 5021.75 15 -2 -5 4 776521. 5012.46 14 -2 -5 4 806262. 4851.19 13 -2 -5 4 788933. 4952.81 11 2 5 -4 798770. 5104.89 10 2 5 -3 4902.26 397.411 16 -2 -5 3 6449.82 457.150 14 -2 -5 3 4527.55 394.235 13 -2 -5 3 5241.40 405.145 11 2 5 -3 5223.38 412.467 10 2 5 -2 824952. 4457.85 15 2 5 -1 115.788 158.828 9 2 5 -1 1768.96 194.768 8 2 5 -1 67.2474 168.596 16 2 5 -1 2158.48 263.143 15 -2 -5 1 2083.67 270.313 13 -2 -5 1 184.520 167.346 12 2 5 -1 48.4920 132.528 10 -2 -5 1 383.711 174.964 5 2 5 0 168641. 1723.30 8 2 5 0 177146. 2042.25 15 -2 -5 0 169547. 1994.72 13 -2 -5 0 169287. 1930.87 12 -2 -5 0 167426. 1880.24 5 2 5 0 173941. 1988.69 9 2 5 1 4030.58 343.107 8 2 5 1 4649.33 346.885 16 2 5 1 3699.73 346.453 15 -2 -5 -1 3786.48 350.594 13 -2 -5 -1 3744.84 349.343 12 -2 -5 -1 3659.15 339.459 5 2 5 1 3476.97 342.855 9 2 5 2 151251. 2104.26 8 -2 -5 -2 153146. 1807.87 2 2 5 2 156238. 1874.64 1 -2 -5 -2 160021. 2170.12 12 -2 -5 -2 147792. 2073.88 5 2 5 2 151700. 2089.78 9 2 5 3 6425.18 526.724 8 -2 -5 -3 6306.32 476.551 2 2 5 3 6859.43 527.682 1 -2 -5 -3 5535.70 530.021 12 -2 -5 -3 6204.79 522.518 5 2 5 3 6593.58 533.025 9 2 5 4 426896. 4486.14 8 -2 -5 -4 417101. 4297.25 2 2 5 4 433891. 4491.90 1 -2 -5 -4 430038. 4573.27 5 2 5 4 435759. 4181.93 9 -2 -6 7 125035. 3058.01 11 2 6 -7 127297. 3816.30 10 -2 -6 6 22005.5 1147.80 11 2 6 -6 20958.3 1165.02 10 2 6 -5 69616.4 1802.11 16 2 6 -5 66885.2 1661.25 15 -2 -6 5 67299.7 1780.98 14 -2 -6 5 66578.3 1651.85 13 -2 -6 5 67810.7 1748.23 11 2 6 -4 530.266 273.842 16 2 6 -4 466.087 274.906 15 -2 -6 4 738.582 303.756 13 -2 -6 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305286. 3038.49 2 -2 -6 -3 302260. 3364.13 5 2 6 4 1069.85 391.046 8 -2 -6 -4 5973.26 572.557 2 2 6 4 4342.19 537.044 1 2 6 4 2358.13 456.200 9 -2 -6 -4 943.705 383.115 5 2 6 5 8086.60 875.782 8 -2 -6 -5 8179.43 847.410 2 2 6 5 7732.55 845.792 1 -2 -6 -5 8859.41 885.452 5 2 7 -6 59380.9 2655.71 15 -2 -7 6 60374.7 2046.89 11 2 7 -6 58017.6 2639.44 10 2 7 -5 113881. 2990.14 16 2 7 -5 123044. 2590.81 15 -2 -7 5 115098. 2530.20 14 -2 -7 5 100569. 2259.31 13 -2 -7 5 96172.0 2251.78 11 2 7 -5 123024. 2682.80 10 2 7 -4 251378. 3306.43 16 -2 -7 4 256233. 3433.37 14 -2 -7 4 250205. 3276.07 13 -2 -7 4 252888. 3302.50 11 2 7 -4 248301. 3280.29 10 2 7 -3 268901. 3253.27 15 -2 -7 3 264722. 3195.77 14 -2 -7 3 271104. 3195.66 13 -2 -7 3 271981. 3141.11 11 2 7 -2 325553. 3301.96 16 2 7 -2 311273. 3264.46 15 -2 -7 2 320173. 3384.73 14 -2 -7 2 302622. 3250.90 13 -2 -7 2 302596. 2962.91 12 -2 -7 2 293993. 2962.47 11 2 7 -2 306589. 2957.57 10 2 7 -2 303494. 3080.39 9 2 7 -1 169870. 2300.15 15 -2 -7 1 176721. 2408.73 14 -2 -7 1 171109. 2319.11 13 -2 -7 1 164833. 2211.11 12 2 7 -1 174036. 2325.13 9 2 7 0 77574.4 1413.70 8 2 7 0 80065.1 1540.52 16 2 7 0 77823.0 1555.09 15 -2 -7 0 88176.8 1650.17 14 -2 -7 0 78630.9 1557.96 13 -2 -7 0 77558.3 1550.13 12 -2 -7 0 76035.3 1423.32 5 2 7 0 85268.2 1677.52 9 2 7 1 721.934 298.351 9 -2 -7 -1 761.140 269.720 5 2 7 1 1456.19 277.439 8 2 7 1 1191.06 268.359 16 2 7 1 609.572 240.722 15 -2 -7 -1 836.632 267.148 13 2 7 2 27063.2 1003.78 8 -2 -7 -2 26619.6 1009.31 12 -2 -7 -2 26094.8 990.659 5 2 7 2 27244.9 1025.56 9 2 7 3 84637.8 1908.81 8 -2 -7 -3 88853.1 1977.04 12 -2 -7 -3 85746.7 1897.50 5 2 7 4 153358. 2890.06 8 -2 -7 -4 150908. 2824.76 12 2 7 4 157345. 2887.39 9 2 7 5 121036. 2962.76 8 -2 -7 -5 110282. 2684.67 2 2 8 -5 25812.9 1944.00 15 -2 -8 5 23805.3 1321.87 13 -2 -8 5 25290.4 1343.43 11 2 8 -5 21389.3 1832.57 10 2 8 -4 3074.51 588.525 16 2 8 -4 3863.31 610.435 15 -2 -8 4 3058.41 536.264 14 2 8 -4 3408.20 611.436 10 2 8 -3 2438.25 429.346 16 2 8 -3 2573.22 468.486 15 -2 -8 3 2765.24 477.991 14 -2 -8 3 2403.39 457.518 13 -2 -8 3 2292.62 430.031 11 2 8 -3 2945.77 486.209 10 2 8 -2 117127. 2212.19 16 2 8 -2 108340. 2167.21 15 -2 -8 2 116205. 2236.83 14 -2 -8 2 113167. 2210.88 13 -2 -8 2 116042. 2062.37 12 2 8 -2 114235. 2156.09 9 2 8 -1 94453.9 1879.65 15 -2 -8 1 97882.9 1958.25 14 2 8 -1 94345.4 1894.55 9 2 8 0 319695. 3429.43 16 2 8 0 333525. 3447.03 15 -2 -8 0 361506. 3613.69 14 -2 -8 0 369261. 3618.62 13 -2 -8 0 368643. 3715.11 12 2 8 0 381302. 3848.85 9 2 8 1 158073. 2402.41 8 2 8 1 165050. 2460.61 16 -2 -8 -1 163938. 2449.52 13 -2 -8 -1 168928. 2560.20 12 -2 -8 -1 161075. 2429.49 5 2 8 1 166308. 2578.62 9 -2 -8 -2 308457. 3585.23 5 2 8 2 299045. 3582.50 9 2 8 3 75545.7 1915.62 8 -2 -8 -3 76607.3 1945.87 12 -2 -8 -3 73360.7 1906.90 5 2 8 3 75376.4 1948.75 9 2 8 4 48457.7 1719.74 8 -2 -8 -4 47374.1 1692.42 12 -2 -8 -4 48882.0 1720.22 5 2 8 4 51194.9 1814.56 9 2 9 -4 14564.7 2209.72 16 2 9 -4 16401.7 2009.36 15 -2 -9 4 14611.3 1079.81 13 2 9 -4 11534.1 2545.46 10 2 9 -3 353210. 5055.10 16 2 9 -3 352737. 5193.84 15 -2 -9 3 340992. 4459.99 13 2 9 -2 10958.9 817.584 16 -2 -9 2 11973.5 858.344 14 -2 -9 2 11342.2 862.958 13 -2 -9 2 11750.8 805.835 12 2 9 -2 11602.9 1019.09 9 2 9 -1 138856. 2530.06 16 2 9 -1 141474. 2581.84 15 -2 -9 1 148700. 2712.63 14 -2 -9 1 148632. 2696.52 13 -2 -9 1 144324. 2599.16 12 2 9 -1 141891. 2625.57 9 2 9 0 539.213 330.418 9 2 9 0 191.819 259.800 16 -2 -9 0 547.304 344.187 14 -2 -9 0 223.301 303.630 13 -2 -9 0 559.704 368.800 12 -2 -9 -1 4105.17 531.773 5 2 9 1 6432.58 628.685 9 2 9 2 3864.84 537.580 8 -2 -9 -2 4037.22 566.002 5 2 9 3 96492.4 2360.83 8 -2 -9 -3 120206. 2589.01 12 -2 -9 -3 96596.5 2382.00 5 2 9 3 123515. 2674.04 9 2 9 4 5034.10 685.566 8 -2 -9 -4 5178.42 709.317 12 2 9 4 6725.28 833.911 9 2 10 -2 81080.7 3174.61 16 2 10 -2 77221.5 3240.63 15 -2 -10 2 82998.8 2324.84 14 -2 -10 2 83937.2 2369.30 13 -2 -10 2 84801.5 2213.18 12 2 10 -1 10068.1 990.423 16 2 10 -1 9087.27 964.682 15 -2 -10 1 9026.03 822.674 14 -2 -10 1 10395.7 894.693 13 -2 -10 1 11092.3 888.533 12 2 10 -1 8781.42 1006.75 9 2 10 0 306106. 4936.95 16 2 10 0 282887. 4319.85 15 -2 -10 0 284946. 4059.02 14 -2 -10 0 274905. 3836.33 13 -2 -10 0 258422. 3938.07 12 2 10 0 303829. 4377.84 9 -2 -10 -1 6848.84 741.992 12 2 10 1 7463.16 761.434 9 2 10 2 224641. 3901.56 8 -2 -10 -2 208350. 3588.48 12 -2 -10 -2 219024. 3751.25 5 2 10 2 211994. 3658.56 9 -2 -10 -3 143.460 490.466 5 2 10 3 783.971 507.033 9 2 10 3 1163.40 491.984 8 -2 -10 -3 234.456 438.331 12 2 11 0-378.947 974.824 9 -2 -11 0 4709.34 751.603 12 2 11 1 305.828 614.220 9 3 3 -8 518.500 540.463 7 3 3 -7 17302.0 1155.91 7 -3 -3 7 17507.1 1078.05 11 3 3 -7 19841.3 1189.96 10 -3 -3 6 55860.6 1622.35 6 -3 -3 6 51774.0 1649.39 11 3 3 -6 55474.1 1703.36 10 3 3 -5 333804. 3346.20 16 -3 -3 5 333151. 3417.90 6 3 3 -5 344563. 3766.98 10 3 4 -7 14984.8 1111.93 7 -3 -4 7 14821.8 1035.79 6 -3 -4 7 14145.5 1017.71 11 3 4 -7 13666.6 1031.91 10 3 4 -6 273647. 3990.15 7 -3 -4 6 266640. 3606.06 6 -3 -4 6 278827. 3832.19 11 3 4 -6 271076. 3846.69 10 3 4 -5 32571.6 1145.69 16 3 4 -5 32294.1 1214.15 15 -3 -4 5 33000.5 1285.26 11 3 4 -5 32949.7 1224.77 10 3 4 -4 81581.8 1726.25 16 -3 -4 4 83208.1 1574.80 6 3 4 -4 78669.8 1726.47 10 3 4 -3 15548.6 740.844 16 -3 -5 7 17392.4 1184.34 11 3 5 -7 15511.9 1126.26 10 -3 -5 6 1736.62 467.007 11 3 5 -6 2432.28 544.718 10 3 5 -5 318708. 3758.55 16 3 5 -5 340224. 4042.53 15 -3 -5 5 320164. 3795.39 14 -3 -5 5 334258. 3851.20 13 -3 -5 5 323431. 3886.75 11 3 5 -5 340402. 4031.29 10 3 5 -4 2501.61 377.360 16 3 5 -4 2806.64 418.031 15 -3 -5 4 2288.88 391.701 13 3 5 -3 771938. 5180.91 16 -3 -5 3 776638. 5224.65 13 3 5 -3 764718. 5362.82 10 3 5 -2 4348.76 442.650 16 -3 -5 2 4360.37 443.440 13 3 5 -2 4871.35 412.222 9 3 6 -6 168297. 3098.76 15 -3 -6 6 178126. 3370.00 14 -3 -6 6 176041. 3262.59 11 3 6 -6 165904. 3216.90 10 3 6 -5 25877.1 1172.54 16 3 6 -5 24203.6 1139.15 15 -3 -6 5 24216.0 1172.35 14 -3 -6 5 23812.0 1096.68 13 -3 -6 5 23668.1 1119.89 11 3 6 -5 23667.6 1158.54 10 3 6 -4 47930.8 1447.30 16 3 6 -4 48170.5 1487.75 15 -3 -6 4 49399.8 1500.90 14 -3 -6 4 45865.7 1401.27 11 3 6 -4 50684.6 1526.68 10 3 6 -3 964.288 316.641 16 3 6 -3 622.825 275.697 15 -3 -6 3 551.746 293.675 13 -3 -6 3 1282.83 338.349 11 3 6 -3 655.777 295.948 10 3 6 -2 91217.2 1821.28 16 3 6 -2 92963.9 1836.28 15 -3 -6 2 95262.9 1868.48 13 3 6 -2 95481.7 1741.20 9 3 6 -1 43949.0 1293.52 16 3 6 -1 41827.3 1297.05 15 -3 -6 1 38926.9 1233.63 13 -3 -6 1 38176.6 1205.06 12 3 6 -1 40494.6 1205.21 9 3 6 0 473616. 3918.06 8 3 6 0 480870. 4253.03 16 3 6 0 476914. 4329.72 9 3 7 -6 47519.9 1784.10 15 -3 -7 6 49763.0 1955.96 14 -3 -7 6 47835.2 1813.96 11 3 7 -6 47113.9 1820.03 10 3 7 -5 127799. 2678.43 15 -3 -7 5 129996. 2753.85 14 -3 -7 5 126820. 2582.76 13 -3 -7 5 126621. 2605.16 11 3 7 -5 126481. 2701.58 10 3 7 -4 202707. 3104.51 16 3 7 -4 205434. 3210.80 15 -3 -7 4 202612. 3185.51 14 -3 -7 4 193175. 2951.63 11 3 7 -4 205030. 3211.58 10 3 7 -3 294330. 3522.82 16 -3 -7 3 294819. 3583.78 14 -3 -7 3 287144. 3492.67 13 -3 -7 3 299417. 3381.91 11 3 7 -3 287793. 3579.38 10 3 7 -2 201730. 2845.40 16 3 7 -2 196120. 2841.91 15 -3 -7 2 191473. 2736.62 13 3 7 -2 198148. 2672.11 9 3 7 -1 198372. 2777.04 16 3 7 -1 201335. 2945.35 15 -3 -7 1 154151. 2532.46 13 -3 -7 1 175965. 2613.09 12 3 7 -1 158482. 2543.32 9 3 7 0 26397.1 1052.04 16 3 7 0 25101.6 1106.21 15 -3 -7 0 26698.7 1060.49 12 3 7 0 23294.1 1038.36 9 3 7 1 7265.22 604.594 8 3 7 1 6733.49 589.665 16 -3 -7 -1 6985.92 630.539 12 3 7 1 6733.03 648.491 9 3 8 -6 31220.2 1690.48 15 -3 -8 6 28045.2 1496.50 13 3 8 -5 60473.3 2052.36 16 3 8 -5 57848.1 1942.16 15 -3 -8 5 59319.2 2047.92 14 -3 -8 5 59594.3 1939.66 13 -3 -8 5 57940.0 1933.02 11 3 8 -5 58084.3 1973.63 10 3 8 -4 8733.94 787.714 16 3 8 -4 8553.25 769.314 15 -3 -8 4 9958.09 812.830 14 -3 -8 4 10031.5 804.225 13 -3 -8 4 10297.6 800.327 11 3 8 -4 9455.37 810.774 10 3 8 -3 4944.49 576.029 16 3 8 -3 5815.89 638.165 15 -3 -8 3 4590.55 578.255 14 3 8 -2 12285.9 812.604 16 3 8 -2 15123.5 891.038 15 -3 -8 2 13322.0 851.851 14 -3 -8 2 13181.9 838.344 13 -3 -8 2 12478.0 789.891 12 3 8 -2 12517.4 784.846 9 -3 -8 1 186779. 2885.24 14 -3 -8 1 179643. 2874.59 13 -3 -8 1 179565. 2829.49 12 3 8 -1 182329. 2881.50 9 3 8 0 107322. 2185.57 16 3 8 0 102367. 2285.10 15 -3 -8 0 100331. 2097.49 14 -3 -8 0 99296.5 2112.87 12 3 8 0 106918. 2276.32 9 -3 -8 -1 296081. 3808.27 12 3 8 1 285943. 3863.20 9 3 8 2 116065. 2576.41 8 3 8 2 111536. 2624.54 9 3 9 -5 1023.49 586.191 16 -3 -9 5 545.320 511.438 11 3 9 -5 1193.11 678.254 10 3 9 -4 189931. 3520.22 16 3 9 -4 178644. 3421.59 15 -3 -9 4 171897. 3380.48 14 -3 -9 4 184697. 3428.78 13 3 9 -3 11916.3 897.867 16 -3 -9 3 11805.7 883.152 14 -3 -9 3 11134.4 873.192 13 3 9 -2 284575. 4048.13 16 3 9 -2 270026. 3896.67 15 -3 -9 2 263570. 3747.18 14 -3 -9 2 276692. 3893.41 13 -3 -9 2 270680. 3721.36 12 3 9 -2 261654. 3656.23 9 3 9 -1 26957.8 1227.42 16 3 9 -1 26968.4 1236.58 15 -3 -9 1 27782.8 1260.71 14 -3 -9 1 25278.8 1196.38 13 3 9 -1 27773.5 1256.82 9 3 9 0 91777.5 2197.75 16 3 9 0 87664.3 2237.67 15 -3 -9 0 90504.1 2167.43 14 -3 -9 0 96468.2 2355.84 13 -3 -9 0 89249.4 2200.38 12 3 9 0 88008.2 2237.72 9 -3 -9 -1 14956.4 982.822 12 3 9 1 14821.9 1015.30 9 3 9 2 8151.51 831.354 8 -3 -9 -2 7455.73 782.574 12 3 9 2 7285.69 822.341 9 3 9 3 332.172 575.094 9 3 10 -3 1587.55 545.011 15 -3 -10 3 1846.20 547.408 14 3 10 -2 1340.52 494.177 9 3 10 -2 1857.66 495.831 16 3 10 -2 1683.82 522.710 15 -3 -10 2 1906.84 514.531 14 -3 -10 2 1428.94 511.835 13 -3 -10 2 1133.92 463.782 12 3 10 -1 118605. 2765.98 16 3 10 -1 110406. 2645.20 15 -3 -10 1 112093. 2681.93 13 -3 -10 1 103776. 2573.94 12 3 10 -1 110585. 2612.14 9 3 10 0 4709.40 647.860 16 -3 -10 0 4109.83 631.369 14 -3 -10 0 5003.94 700.503 13 -3 -10 0 5537.83 719.225 12 3 10 0 4090.19 656.014 9 -3 -10 -1 224797. 3871.90 12 3 10 1 212410. 3889.62 9 3 11 -2 126578. 4194.05 9 3 11 -1 23541.5 1524.28 15 4 9 -3 211518. 3921.19 16 4 9 -3 209751. 4066.17 15 -4 -9 3 207120. 3968.24 14 0 0 0 0.00 0.00 0 TITL MIE_188GPa in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 5.576712 9.707341 6.842395 90.0000 102.2623 90.0000 ZERR 8.00 0.001253 0.000592 0.000293 0.0000 0.0101 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H I UNIT 16.00 40.00 8.00 TREF HKLF 4 END ; _shelx_hkl_checksum 46717 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 I1 I 0.22464(12) 0.94797(3) 0.80455(5) 0.0311(6) Uani 1 1 d . . . . . C1 C -0.128(2) 0.8521(6) 0.6992(9) 0.031(4) Uani 1 1 d . . . . . H11 H -0.255298 0.921028 0.691250 0.038 Uiso 1 1 calc R U . . . H12 H -0.135882 0.816336 0.565615 0.038 Uiso 1 1 calc R U . . . C2 C -0.174(2) 0.7385(5) 0.8310(9) 0.031(2) Uani 1 1 d . U . . . H21 H -0.333166 0.699860 0.779321 0.046 Uiso 1 1 calc R U . . . H22 H -0.167089 0.773435 0.963316 0.046 Uiso 1 1 calc R U . . . H23 H -0.051160 0.668425 0.835826 0.046 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 I1 0.0249(17) 0.0338(6) 0.0351(5) -0.00091(11) 0.0077(5) -0.00405(14) C1 0.014(16) 0.041(5) 0.035(3) -0.001(2) -0.002(5) -0.001(3) C2 0.019(9) 0.034(3) 0.036(3) -0.002(2) -0.001(4) 0.001(3) 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' I I -0.4742 1.8119 '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 I1 112.5(6) . . ? C2 C1 H11 109.1 . . ? I1 C1 H11 109.1 . . ? C2 C1 H12 109.1 . . ? I1 C1 H12 109.1 . . ? H11 C1 H12 107.8 . . ? 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 I1 C1 2.155(12) . ? C1 C2 1.482(9) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 H21 0.9600 . ? C2 H22 0.9600 . ? C2 H23 0.9600 . ? _cod_database_fobs_code 2109087