#------------------------------------------------------------------------------ #$Date: 2024-01-20 04:46:00 +0200 (Sat, 20 Jan 2024) $ #$Revision: 289170 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300729.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_2300729 loop_ _publ_author_name 'Dyk, Konrad' 'Kinzhybalo, Vasyl' 'Horak, Yuriy' 'Butenko, Serhii' 'Siczek, Mi\/losz' 'Kami\'nski, Daniel M.' _publ_section_title ; Bending the bonds: unveiling halogen interactions in the elastic polymorph of 2,5-bis(3-bromophenyl)furan ; _journal_issue 1 _journal_name_full 'Journal of Applied Crystallography' _journal_paper_doi 10.1107/S1600576723010609 _journal_volume 57 _journal_year 2024 _chemical_formula_moiety 'C16 H10 Br2 O' _chemical_formula_sum 'C16 H10 Br2 O' _chemical_formula_weight 378.06 _chemical_melting_point 392 _chemical_name_common MBFP _chemical_name_systematic 2,5-bis(3-bromophenyl)furan _chemical_properties_physical 'Metastable polymorph' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2022-05-11 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _audit_update_record ; 2022-05-11 deposited with the CCDC. 2023-12-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 3.97740(10) _cell_length_b 10.7746(2) _cell_length_c 31.2387(5) _cell_measurement_reflns_used 9023 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 75.0580 _cell_measurement_theta_min 2.8450 _cell_volume 1338.73(5) _computing_cell_refinement 'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type 'HyPix-Arc 150' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 49.00 131.00 0.50 0.13 -- 83.00 16.00-107.44 164 2 \w 89.00 132.00 0.50 0.13 -- 83.00 35.00 -71.84 86 3 \w 92.00 130.00 0.50 0.13 -- 83.00 47.00 -48.28 76 4 \w 91.00 128.00 0.50 0.13 -- 83.00 56.00 138.82 74 5 \w 29.00 60.00 0.50 0.13 -- 74.41-126.00 -90.00 62 6 \w 20.00 71.00 0.50 0.13 -- 59.87 -95.00 -30.00 102 7 \w 41.00 98.00 0.50 0.13 -- 83.00-101.00 27.61 114 8 \w 43.00 122.00 0.50 0.13 -- 83.00 -1.00 -75.91 158 9 \w 42.00 122.00 0.50 0.13 -- 83.00 -2.00 -0.60 160 10 \w 11.00 37.00 0.50 0.13 -- 59.87 -30.00 90.00 52 11 \w -112.00 -75.00 0.50 0.13 -- -66.00 -52.00 161.61 74 12 \w -123.00 -87.00 0.50 0.13 -- -79.25 -58.00 88.57 72 13 \w -113.00 -75.00 0.50 0.13 -- -66.00 -44.00 102.37 76 14 \w -122.00 -86.00 0.50 0.13 -- -79.25 -61.00 22.29 72 15 \w -108.00 -71.00 0.50 0.13 -- -62.00 -49.00 29.49 74 16 \w -124.00 -76.00 0.50 0.13 -- -74.66 -30.00 -30.00 96 17 \w 11.00 36.00 0.50 0.13 -- 60.09 -30.00-150.00 50 18 \w 11.00 36.00 0.50 0.13 -- 60.09 -30.00 -60.00 50 19 \w 11.00 36.00 0.50 0.13 -- 60.09 -30.00 -30.00 50 20 \w 80.00 105.00 0.50 0.13 -- 79.13 30.00 -30.00 50 21 \w 52.00 78.00 0.50 0.13 -- 79.13-125.00 -60.00 52 22 \w 95.00 121.00 0.50 0.13 -- 79.13 30.00 30.00 52 23 \w 99.00 124.00 0.50 0.13 -- 79.13 30.00 0.00 50 24 \w -122.00 -96.00 0.50 0.13 -- -79.25 -56.00 -42.44 52 25 \w 66.00 121.00 0.50 0.13 -- 83.00 10.00 159.22 110 26 \w 64.00 98.00 0.50 0.13 -- 83.00-101.00 112.53 68 27 \w 51.00 78.00 0.50 0.13 -- 83.00 -69.00-149.94 54 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix-Arc 150' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.1182333000 _diffrn_orient_matrix_UB_12 0.0872025000 _diffrn_orient_matrix_UB_13 -0.0360723000 _diffrn_orient_matrix_UB_21 0.1648553000 _diffrn_orient_matrix_UB_22 -0.0857366000 _diffrn_orient_matrix_UB_23 -0.0334322000 _diffrn_orient_matrix_UB_31 -0.3298090000 _diffrn_orient_matrix_UB_32 -0.0740968000 _diffrn_orient_matrix_UB_33 -0.0038066000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0336 _diffrn_reflns_av_unetI/netI 0.0253 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 11796 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.685 _diffrn_reflns_theta_min 2.829 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 7.574 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.64525 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear yellowish colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.876 _exptl_crystal_description plate _exptl_crystal_F_000 736 _exptl_crystal_preparation 'Elastic Crystal' _exptl_crystal_recrystallization_method 'Crystalization from the mixture of water and acetone 3:1 V/V' _exptl_crystal_size_max 0.7 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.583 _refine_diff_density_min -0.900 _refine_diff_density_rms 0.094 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.18(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 173 _refine_ls_number_reflns 2726 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.096 _refine_ls_R_factor_all 0.0315 _refine_ls_R_factor_gt 0.0305 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+1.5992P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0811 _refine_ls_wR_factor_ref 0.0815 _reflns_Friedel_coverage 0.639 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.981 _reflns_number_gt 2648 _reflns_number_total 2726 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ei5098sup1.cif _cod_data_source_block gamma _cod_database_code 2300729 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula CHOBr _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_max 0.863 _shelx_estimated_absorpt_t_min 0.076 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.82(4) 0.18(4) 2. Fixed Uiso At 1.2 times of: All C(H) groups 3.a Aromatic/amide H refined with riding coordinates: C16(H16), C6(H6), C8(H8), C10(H10), C12(H12), C2(H2), C14(H14), C15(H15), C7(H7), C3(H3) ; _shelx_res_file ; TITL exp_1157_auto_a.res in P2(1)2(1)2(1) exp_1157_auto.res created by SHELXL-2018/3 at 11:16:40 on 11-May-2022 REM Old TITL exp_1157_auto in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.073, Rweak 0.023, Alpha 0.003, Orientation as input REM Flack x = 0.178 ( 0.016 ) from Parsons' quotients REM Formula found by SHELXT: C3 O Br2 CELL 1.54184 3.9774 10.7746 31.2387 90 90 90 ZERR 4 0.0001 0.0002 0.0005 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Br O UNIT 64 40 8 4 L.S. 4 PLAN 19 SIZE 0.02 0.06 0.7 CONF MORE -1 BOND $H fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.046300 1.599200 BASF 0.18131 FVAR 3.45139 BR1 3 0.405466 0.583048 0.351803 11.00000 0.02525 0.03247 = 0.02078 0.00116 -0.00207 -0.00126 BR2 3 0.525131 0.642826 0.756863 11.00000 0.02644 0.03904 = 0.02515 -0.01025 -0.00118 0.00181 O1 4 0.626753 0.484908 0.556045 11.00000 0.01969 0.01560 = 0.02052 0.00029 0.00182 0.00193 C16 1 0.817893 0.400797 0.638474 11.00000 0.01470 0.01644 = 0.02390 -0.00200 -0.00319 0.00023 AFIX 43 H16 2 0.876490 0.352628 0.614924 11.00000 -1.20000 AFIX 0 C1 1 0.497160 0.544273 0.520790 11.00000 0.01960 0.01976 = 0.02108 0.00704 -0.00232 -0.00507 C6 1 0.753033 0.377354 0.475463 11.00000 0.01979 0.01796 = 0.02778 0.00355 0.00013 -0.00005 AFIX 43 H6 2 0.823399 0.336113 0.500033 11.00000 -1.20000 AFIX 0 C8 1 0.727204 0.388387 0.398438 11.00000 0.02056 0.02120 = 0.02614 -0.00451 0.00196 -0.00386 AFIX 43 H8 2 0.778277 0.355654 0.371669 11.00000 -1.20000 AFIX 0 C10 1 0.468302 0.549450 0.441609 11.00000 0.01703 0.01904 = 0.02207 -0.00084 -0.00033 -0.00409 AFIX 43 H10 2 0.344385 0.622503 0.443186 11.00000 -1.20000 AFIX 0 C12 1 0.555230 0.584674 0.668948 11.00000 0.01579 0.01946 = 0.02418 0.00089 -0.00034 0.00141 AFIX 43 H12 2 0.437843 0.658707 0.665650 11.00000 -1.20000 AFIX 0 C5 1 0.573874 0.489283 0.479123 11.00000 0.01291 0.01666 = 0.02478 0.00051 -0.00172 -0.00329 C4 1 0.532685 0.555274 0.591240 11.00000 0.01628 0.01642 = 0.02035 -0.00350 0.00165 -0.00078 C9 1 0.550644 0.498863 0.402200 11.00000 0.01734 0.01883 = 0.02192 0.00093 -0.00093 -0.00443 C11 1 0.639277 0.512500 0.633044 11.00000 0.01341 0.01648 = 0.02331 0.00155 -0.00200 -0.00146 C2 1 0.327226 0.646004 0.532627 11.00000 0.01937 0.02231 = 0.02094 0.00401 0.00003 -0.00118 AFIX 43 H2 2 0.214905 0.700540 0.514518 11.00000 -1.20000 AFIX 0 C14 1 0.823998 0.434730 0.715384 11.00000 0.02326 0.02599 = 0.02195 0.00177 -0.00492 -0.00159 AFIX 43 H14 2 0.885656 0.409213 0.742719 11.00000 -1.20000 AFIX 0 C13 1 0.648865 0.544444 0.709158 11.00000 0.01683 0.02354 = 0.02445 -0.00299 -0.00020 -0.00294 C15 1 0.905168 0.363714 0.679589 11.00000 0.02362 0.02189 = 0.03136 0.00119 -0.00312 0.00150 AFIX 43 H15 2 1.020878 0.289491 0.683314 11.00000 -1.20000 AFIX 0 C7 1 0.825768 0.327898 0.435591 11.00000 0.02047 0.02103 = 0.03476 -0.00170 0.00359 0.00081 AFIX 43 H7 2 0.942106 0.253227 0.433701 11.00000 -1.20000 AFIX 0 C3 1 0.349997 0.655357 0.577955 11.00000 0.01610 0.02058 = 0.02641 -0.00104 0.00139 0.00058 AFIX 43 H3 2 0.258637 0.717305 0.595115 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_1157_auto_a.res in P2(1)2(1)2(1) REM wR2 = 0.0815, GooF = S = 1.096, Restrained GooF = 1.096 for all data REM R1 = 0.0305 for 2648 Fo > 4sig(Fo) and 0.0315 for all 2726 data REM 173 parameters refined using 0 restraints END WGHT 0.0460 1.6105 REM Highest difference peak 0.583, deepest hole -0.900, 1-sigma level 0.094 Q1 1 0.3804 0.5814 0.5307 11.00000 0.05 0.58 Q2 1 0.4027 0.5811 0.3218 11.00000 0.05 0.49 Q3 1 0.5306 0.6450 0.7884 11.00000 0.05 0.49 Q4 1 0.3919 0.5875 0.3827 11.00000 0.05 0.46 Q5 1 0.5194 0.6453 0.7256 11.00000 0.05 0.46 Q6 1 0.3114 0.5808 0.7577 11.00000 0.05 0.36 Q7 1 0.3941 0.8376 0.6452 11.00000 0.05 0.34 Q8 1 0.9103 0.5006 0.3512 11.00000 0.05 0.33 Q9 1 0.1680 0.6651 0.3548 11.00000 0.05 0.33 Q10 1 0.4783 0.5195 0.4171 11.00000 0.05 0.32 Q11 1 0.6390 0.5000 0.3400 11.00000 0.05 0.32 Q12 1 0.9818 0.3522 0.3430 11.00000 0.05 0.31 Q13 1 0.3641 0.6641 0.5515 11.00000 0.05 0.31 Q14 1 0.6940 0.4370 0.6367 11.00000 0.05 0.30 Q15 1 0.5141 0.7631 0.7411 11.00000 0.05 0.30 Q16 1 1.1101 0.4226 0.7647 11.00000 0.05 0.30 Q17 1 0.8985 0.4209 0.6306 11.00000 0.05 0.30 Q18 1 0.7954 0.3799 0.6315 11.00000 0.05 0.29 Q19 1 0.6110 0.4404 0.4018 11.00000 0.05 0.29 ; _shelx_res_checksum 37184 _shelx_hkl_file ; 0 0 2 37749.3 981.878 6 0 0 2 33096.6 998.021 18 0 0 3-2.85975 65.5635 18 0 0 3 33.1473 34.2803 6 0 0 4 394.392 130.869 12 0 0 4 450.599 50.0785 6 0 0 4 542.202 85.9136 23 0 0 5 5.95780 90.8677 23 0 0 5 11.9157 150.778 12 0 0 5 27.6069 49.5828 6 0 0 -6 18925.6 667.904 1 0 0 6 20588.5 665.454 12 0 0 6 20437.5 620.381 23 0 0 7 130.613 190.385 12 0 0 7 2.82125 121.025 23 0 0 -7 13.0002 203.422 1 0 0 -7 28.0711 161.553 19 0 0 8 145522. 3923.60 23 0 0 -8 141166. 3946.10 19 0 0 -8 138659. 3977.98 1 0 0 8 145164. 3970.67 12 0 0 9 135.516 216.246 12 0 0 9 14.7719 137.132 23 0 0 -9-11.2970 221.886 1 0 0 -9 72.6079 175.722 19 0 0 -10 474538. 13349.7 8 0 0 10 490873. 13343.9 12 0 0 -10 477437. 13357.3 1 0 0 -10 482997. 13316.8 19 0 0 10 528948. 13303.2 22 0 0 11-6.39287 217.934 12 0 0 -11 147.780 181.583 19 0 0 11 95.0635 156.210 22 0 0 -11-39.5168 204.930 8 0 0 -11 49.7113 243.184 1 0 0 -12 105949. 3105.39 8 0 0 12 103311. 3090.98 12 0 0 -12 102998. 3118.04 1 0 0 13 15.2903 223.491 12 0 0 13 76.7071 168.209 22 0 0 -13 113.084 223.986 8 0 0 -13 43.3788 244.642 1 0 0 -14 1942.64 303.878 8 0 0 14 2030.18 288.402 12 0 0 -14 1770.23 307.224 1 0 0 14 1989.74 239.207 22 0 0 -14 1537.13 247.862 19 0 0 15-62.4976 233.380 12 0 0 -15 19.6003 237.824 8 0 0 -15 113.888 264.331 1 0 0 -15 49.3952 189.750 19 0 0 15 36.2495 172.244 22 0 0 16 2045.40 303.050 12 0 0 -16 1671.00 321.830 8 0 0 -16 2047.62 342.559 1 0 0 16 2317.10 263.162 22 0 0 -16 2368.98 285.822 19 0 0 17 473.520 245.342 12 0 0 -17 135.662 206.577 19 0 0 17 43.8548 182.255 22 0 0 -17-46.3315 248.338 8 0 0 -17 73.3609 269.512 1 0 0 18 130416. 3911.14 12 0 0 -18 134509. 3901.90 19 0 0 18 139994. 3970.67 15 0 0 -18 133677. 3995.21 1 0 0 -18 128111. 3956.08 8 0 0 -19-67.7774 216.397 19 0 0 -19-14.3532 280.789 1 0 0 19 77.5769 242.319 15 0 0 20 135393. 3894.76 22 0 0 -20 127806. 3895.50 19 0 0 20 127723. 3915.36 12 0 0 20 136295. 3971.34 15 0 0 21 14.4687 257.323 15 0 0 21 122.142 260.598 12 0 0 -21-33.2888 281.773 1 0 0 -21-79.7715 263.420 8 0 0 -21-64.9155 220.459 19 0 0 21-12.5187 213.217 22 0 0 22 30087.4 1191.09 22 0 0 -22 30963.1 1290.92 8 0 0 -22 28465.1 1272.90 1 0 0 22 29967.1 1238.39 15 0 0 23-29.3414 244.544 22 0 0 23-48.3503 271.171 15 0 0 -23 55.0168 293.928 8 0 0 -23 93.1537 311.528 1 0 0 24 30902.8 1286.60 22 0 0 -24 31875.0 1384.07 8 0 0 24 32864.8 1338.99 15 0 0 -24 32509.0 1399.76 1 0 0 -25-61.3428 349.330 1 0 0 -25 305.020 351.536 8 0 0 25 446.705 279.255 22 0 0 25-88.3029 289.743 15 0 0 -26 33247.4 1445.68 8 0 0 26 32193.2 1357.80 15 0 0 -26 31548.1 1426.16 1 0 0 27 743.012 299.877 15 0 0 -27 43.4985 339.094 8 0 0 -27 109.483 375.293 1 0 0 -28 31976.8 1438.35 8 0 0 -28 30945.3 1427.79 1 0 0 29 241.908 268.351 15 0 0 -29-155.811 338.068 8 0 0 -29 89.3668 358.089 1 0 0 -30 37495.9 1564.73 8 0 0 30 32724.7 1340.16 14 0 0 30 35063.6 1443.63 15 0 0 -30 37301.2 1581.52 1 0 0 31-194.400 297.353 15 0 0 -31 196.169 340.927 8 0 0 -31-43.9724 347.559 1 0 0 32 2196.38 371.732 15 0 0 -32 1960.95 430.328 8 0 0 -32 1506.72 417.331 1 0 0 33-124.634 267.750 15 0 0 -34 24462.7 1143.95 8 0 0 34 23737.1 1040.48 15 0 0 -34 25450.9 1153.32 1 0 0 -35 212.087 295.724 8 0 0 -35 48.4631 299.750 1 0 0 -36 1604.52 338.578 8 0 0 -36 1458.77 323.455 1 0 0 -37-36.7579 240.244 8 0 0 -37-33.3326 232.700 1 0 0 -38 577.482 225.821 8 0 0 -39 28.9480 151.568 8 0 -1 0 66.3235 60.3481 16 0 1 1 8085.65 253.403 11 0 -1 -1 7588.49 252.595 16 0 -1 1 8182.49 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16282.7 851.366 11 -1 8 -25 3728.65 433.511 8 -1 8 -25 4455.28 470.959 1 1 -8 -25 4040.85 446.687 9 -1 8 -26 9285.55 590.261 8 -1 8 -26 10217.3 632.493 1 1 -8 -26 8467.96 573.915 9 -1 8 -27 2635.34 352.015 1 -1 8 -27 2761.19 345.154 8 1 -8 -27 2415.77 323.260 9 -1 8 -28 10.8477 220.766 1 1 -8 -28 101.518 194.943 9 -1 8 -28 63.5714 205.377 8 -1 8 -29 2627.74 281.875 8 1 -8 -29 1989.48 243.410 9 -1 8 -29 2634.78 290.912 1 -1 8 -30 731.024 177.405 8 -1 8 -30 665.925 176.892 1 -1 9 28 17774.4 648.487 25 -1 9 27 652.390 183.625 12 -1 9 27 424.348 165.176 25 -1 9 26 29189.8 1016.82 12 -1 9 26 26468.8 1014.50 25 1 9 -25 5944.97 386.616 1 1 9 -25 5352.23 427.369 11 -1 9 25 5603.00 426.712 25 1 9 -24 2902.08 310.593 1 1 9 -24 2211.13 323.799 11 -1 9 24 2748.40 337.893 12 -1 9 24 2286.20 330.165 25 1 9 -23 1692.68 298.102 1 -1 9 23 1699.35 311.929 12 1 9 -23 1425.03 310.818 11 -1 9 23 1429.86 307.810 25 1 9 -22 551.560 259.655 1 -1 9 22 485.081 282.302 12 1 9 -22 488.548 285.896 11 -1 9 22 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359.333 24 -1 9 4 3893.11 491.523 13 1 -9 4 3981.72 470.630 9 1 -9 4 3771.92 374.773 3 -1 9 4 3639.70 466.272 25 1 -9 3 5846.48 452.030 24 -1 9 3 6281.97 597.509 13 -1 9 3 6074.04 561.117 25 1 -9 3 6363.26 557.273 9 1 -9 3 6004.58 458.395 3 1 -9 2 20781.7 1004.52 9 -1 9 2 18836.2 995.927 25 1 -9 2 19157.0 846.755 24 1 -9 2 18306.8 838.595 3 1 -9 1 2033.75 300.190 3 1 -9 1 2617.59 410.508 9 -1 9 1 1911.82 380.049 25 1 -9 1 2611.19 335.017 24 1 -9 0 3189.72 453.367 9 -1 9 0 3277.59 441.424 25 -1 -9 0 2953.83 457.780 26 1 -9 0 2775.33 338.633 24 1 -9 0 3055.95 330.173 3 -1 -9 1 2429.88 445.412 26 1 -9 -1 2211.15 305.470 3 1 -9 -1 2420.85 403.812 9 -1 9 -1 2348.04 409.991 25 1 -9 -1 2918.27 341.930 24 -1 -9 2 18467.2 965.160 26 -1 9 -2 18001.9 972.014 25 1 -9 -2 19060.1 984.712 9 1 -9 -2 18004.5 812.035 3 1 -9 -2 18224.2 843.592 24 -1 9 -3 4892.71 553.079 11 -1 -9 3 5670.50 561.205 26 -1 9 -3 6038.62 551.309 25 1 -9 -3 5500.82 554.700 9 1 -9 -3 6213.40 471.864 24 1 -9 -3 6008.93 441.712 3 1 -9 -4 3656.34 355.203 3 -1 9 -4 3350.03 469.877 4 -1 9 -4 3273.47 452.026 25 -1 -9 4 2967.02 443.588 26 1 -9 -4 3392.06 479.764 9 -1 9 -4 3643.68 492.970 11 1 -9 -4 3897.57 393.982 24 1 -9 -4 3438.67 367.584 20 -1 -9 5 6634.26 585.002 26 -1 9 -5 7679.41 627.083 25 1 -9 -5 8668.57 656.720 9 -1 9 -5 8928.97 660.468 4 -1 9 -5 6946.52 641.722 11 1 -9 -5 8323.69 541.386 20 1 -9 -5 8006.88 497.589 3 -1 9 -6 15256.7 874.549 25 -1 -9 6 11909.7 769.268 26 1 -9 -6 15106.0 877.732 9 -1 9 -6 14192.5 853.331 4 -1 9 -6 13703.1 880.417 11 1 -9 -6 14897.9 738.231 20 1 -9 -6 14473.5 687.685 3 1 9 7 4425.50 480.032 13 -1 9 -7 4429.95 541.687 11 -1 9 -7 4805.49 532.074 4 1 -9 -7 4928.72 549.356 9 -1 9 -7 4634.17 536.328 25 1 -9 -7 4824.09 504.779 2 -1 9 -8 28665.8 1379.51 11 1 -9 -8 31016.5 1384.44 9 -1 9 -8 30376.4 1377.20 25 -1 9 -8 31149.1 1377.17 4 -1 9 -9 1015.78 367.101 4 1 -9 -9 759.848 306.433 2 1 -9 -9 1106.39 385.162 9 -1 9 -10 245.060 303.115 4 1 -9 -10 397.576 307.510 2 1 -9 -10 168.700 306.723 9 1 -9 -11 7761.80 606.576 2 1 -9 -11 7462.81 656.840 9 -1 9 -11 8034.33 655.804 4 -1 9 -12 349.902 351.714 11 1 -9 -12-149.308 311.462 9 1 -9 -12 136.139 275.541 2 -1 9 -12 326.568 324.918 4 -1 9 -13 632.772 347.297 11 1 -9 -13 1287.33 386.821 9 -1 9 -13 1217.75 348.915 4 1 -9 -13 1155.47 331.059 2 -1 9 -14 581.230 351.355 11 1 -9 -14 814.696 360.110 9 -1 9 -14 745.703 338.584 4 1 -9 -14 702.640 309.858 2 -1 9 -15 1836.05 420.983 11 -1 9 -15 2454.20 422.162 4 1 -9 -15 2586.61 392.521 2 1 -9 -15 2123.76 434.615 9 -1 9 -16 42435.6 1629.30 4 -1 9 -16 36152.5 1586.26 11 1 -9 -16 39040.6 1640.33 9 1 -9 -16 40618.6 1506.95 2 -1 9 -17 1538.13 383.542 11 -1 9 -18 22249.4 1101.69 11 1 -9 -18 23583.7 995.094 2 1 -9 -19 1110.58 351.349 9 -1 9 -19 1824.03 380.171 11 -1 9 -20 2413.32 422.115 1 1 9 20 1851.56 354.524 12 1 -9 -20 1741.19 377.092 9 -1 9 -20 1821.21 356.180 11 -1 9 -21 878.943 348.599 1 1 9 21 1117.20 304.306 12 1 -9 -21 924.697 315.741 9 -1 9 -21 705.251 297.617 11 -1 9 -22 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4665.82 337.385 9 3 -10 -1 4915.37 305.009 3 3 -10 -2 1732.32 241.055 9 3 -10 -2 1906.57 204.907 3 3 -10 -3 9336.31 477.964 9 3 -10 -3 10273.2 448.699 3 3 -10 -4 2759.36 274.770 9 3 -10 -4 2870.22 236.775 3 3 -10 -5 6097.67 373.726 9 3 -10 -5 6188.87 327.792 3 3 -10 -6 2788.77 261.995 9 3 -10 -6 2979.23 228.018 3 3 -10 -7 14415.3 598.265 9 3 -10 -7 14861.4 551.346 3 3 -10 -8 1036.90 186.509 9 3 -10 -8 1215.98 151.795 3 3 -10 -9 2113.18 212.901 9 3 -10 -10 1838.09 193.877 9 3 -10 -11 2651.54 208.398 9 -4 0 0 168.519 223.733 6 -4 0 -1 275.795 231.855 6 -4 0 1 30.9296 222.105 6 -4 0 -2 3111.63 378.743 6 -4 0 2 2382.20 344.235 6 -4 0 3 13117.7 733.715 6 -4 0 -3 15152.3 775.846 6 -4 0 4 46257.9 1666.20 6 -4 0 -4 47189.6 1688.64 6 -4 0 -5 956.957 292.121 6 -4 0 5 738.586 256.219 6 -4 0 6 38579.4 1401.27 6 -4 0 -6 37832.7 1434.89 6 -4 0 -7 5915.95 482.048 6 -4 0 -8 9312.77 592.424 6 -4 0 8 9814.08 616.921 21 -4 0 9 1055.35 293.146 21 -4 0 -9 948.127 269.687 6 -4 0 -10 1431.93 298.055 7 -4 0 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670.921 27 -4 1 -17 831.751 258.732 7 -4 -1 17 559.957 253.644 21 -4 -1 17 797.337 268.138 27 -4 1 -18 11058.4 563.926 7 -4 -1 18 11112.3 584.841 21 -4 1 -19 11168.5 546.849 7 -4 -1 19 12000.0 583.128 21 -4 1 -20 545.293 194.846 7 -4 -1 20 592.017 200.336 21 -4 -1 20 463.943 200.661 27 -4 1 -21 7586.42 403.630 7 -4 -1 21 7818.26 416.263 21 -4 1 -22 705.096 163.221 7 -4 1 -23 6910.88 326.554 7 -4 -2 -22 31.1092 125.452 7 -4 -2 -21 8070.05 385.440 7 -4 2 21 6879.33 353.722 21 -4 -2 -20 4228.31 312.510 7 -4 2 20 3917.86 285.134 21 -4 -2 -19 15220.9 628.846 7 -4 2 19 12993.6 587.543 21 -4 -2 -18 6508.31 415.655 7 -4 2 18 5252.56 369.378 21 -4 -2 -17 3088.73 319.066 7 -4 2 17 1896.81 260.940 21 -4 -2 -16 4779.85 391.514 7 -4 2 16 2988.15 319.860 21 -4 -2 -15 3044.87 352.386 7 -4 2 15 2775.67 318.042 21 -4 -2 -14 2069.23 337.354 7 -4 2 14 2549.97 316.181 21 -4 -2 -13 9097.90 561.924 7 -4 2 13 10038.6 566.715 21 -4 -2 -12 969.220 304.554 7 -4 2 12 1059.25 253.786 21 -4 -2 -11 16108.7 778.973 7 -4 2 11 16263.9 759.267 21 -4 -2 -10 13270.5 700.669 7 -4 2 10 14301.9 692.875 21 -4 -2 -9 37105.4 1356.05 7 -4 2 8 20087.7 872.044 6 -4 -2 -8 17417.7 820.412 7 -4 2 7 6830.76 499.443 6 -4 -2 -7 5697.73 443.709 7 -4 2 6 1884.97 310.471 6 -4 2 5 110.159 227.907 6 -4 2 4 290.955 257.420 6 -4 2 3 5908.38 507.752 6 -4 -2 -3 6452.35 516.400 6 -4 2 2 14832.2 803.464 6 -4 -2 -2 15269.1 799.756 6 -4 2 1 43636.7 1596.41 6 -4 -2 -1 39942.1 1534.05 6 -4 2 0 8174.18 585.254 6 -4 -2 0 7797.95 565.541 6 -4 2 -1 42350.4 1525.98 6 -4 -2 1 36588.5 1443.16 6 -4 2 -2 14970.9 784.448 6 -4 -2 2 14182.6 757.068 6 -4 2 -3 7802.94 537.780 6 -4 -2 3 6038.06 477.505 6 -4 2 -4 615.042 252.152 6 -4 2 -5 174.249 240.562 6 -4 2 -6 1687.34 297.416 6 -4 2 -7 7294.73 510.203 6 -4 2 -8 19929.0 890.193 6 -4 -2 9 36680.6 1443.29 27 -4 2 -9 36980.8 1354.32 6 -4 -2 10 13857.9 789.051 27 -4 2 -10 14385.8 697.404 6 -4 -2 11 16937.3 872.784 27 -4 2 -11 17126.9 772.793 6 -4 -2 12 1203.75 321.178 27 -4 2 -12 840.363 228.182 6 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27 -4 -3 17 6898.32 464.298 27 -4 -3 18 4253.49 363.161 27 4 -3 -19 3293.93 266.000 20 -4 -3 19 3552.16 316.268 27 4 -3 -20 6990.17 372.227 20 -4 -3 20 8500.99 426.681 27 -4 -3 21 5932.63 334.121 27 -4 -4 -20 726.303 146.159 7 -4 -4 -19 952.208 173.947 7 -4 -4 -18 1570.50 212.934 7 -4 -4 -17 827.248 203.346 7 -4 -4 -16 6448.87 403.787 7 -4 -4 -15 16737.4 709.773 7 -4 -4 -14 13040.0 618.626 7 -4 -4 -13 3385.86 342.390 7 -4 -4 -12 4341.80 382.048 7 -4 -4 -11 202.085 225.465 7 -4 -4 -10 1938.06 301.446 7 -4 4 10 1982.86 263.504 6 -4 -4 -9 1866.07 299.561 7 -4 4 9 1746.02 274.756 6 -4 -4 -8 10701.7 594.856 7 -4 4 8 12881.4 668.566 6 -4 -4 -7 2853.54 333.890 7 -4 4 7 3420.88 370.312 6 -4 4 6 12081.7 688.002 6 -4 4 5 8365.33 586.397 6 -4 4 4 18146.7 889.487 6 -4 4 3 12193.3 706.730 6 -4 4 2 10146.2 637.704 6 -4 4 1 1460.64 309.124 6 4 -4 1 949.139 203.667 24 -4 4 0 4885.90 441.077 6 4 -4 0 4601.93 326.089 24 4 -4 0 4176.68 305.203 3 4 -4 -1 1267.44 202.272 3 -4 4 -1 1343.84 299.360 6 4 -4 -2 8522.11 466.466 3 -4 4 -2 9820.55 597.855 6 4 -4 -3 10992.8 552.170 3 -4 4 -3 13210.8 685.729 6 4 -4 -4 16197.7 715.760 20 -4 4 -4 19721.0 855.702 6 4 -4 -5 8633.72 494.999 20 -4 4 -5 10469.7 583.559 6 4 -4 -6 16115.1 725.987 20 -4 4 -6 19463.8 823.503 6 4 -4 -7 3448.52 323.488 20 -4 4 -7 3702.31 349.530 6 4 -4 -8 10472.4 565.573 20 -4 4 -8 13430.5 630.683 6 4 -4 -9 1297.68 238.463 20 -4 4 -9 1954.17 257.453 6 4 -4 -10 1662.62 249.374 20 -4 4 -10 2143.28 254.760 6 -4 -4 11 281.681 235.317 27 -4 4 -11 362.996 161.112 6 4 -4 -11 266.020 188.572 20 -4 -4 12 4157.37 396.127 27 4 -4 -12 3955.27 345.427 20 -4 4 -12 4345.33 319.417 6 -4 -4 13 3669.58 365.487 27 4 -4 -13 2848.91 301.892 20 -4 -4 14 10676.1 577.344 27 4 -4 -14 9789.26 528.457 20 -4 -4 15 10898.0 581.333 27 4 -4 -15 12049.0 565.399 20 -4 -4 16 4782.11 372.937 27 4 -4 -16 4293.05 330.926 20 -4 -4 17 864.072 217.911 27 4 -4 -17 793.175 180.556 20 -4 -4 18 1552.96 225.230 27 4 -4 -18 1430.44 191.280 20 4 -4 -19 1077.13 162.464 20 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20 4 -5 -3 8181.99 440.233 3 4 -5 -4 3750.62 309.893 20 4 -5 -4 3846.04 301.016 3 -4 5 -4 4215.52 369.288 6 4 -5 -5 3833.45 313.573 20 4 -5 -5 4153.45 319.216 3 -4 5 -5 4618.94 375.547 6 4 -5 -6 4609.56 346.608 20 4 -5 -6 5222.68 352.283 3 -4 5 -6 5358.58 392.416 6 4 -5 -7 5574.20 379.240 20 4 -5 -7 5439.31 363.982 3 -4 5 -7 5959.44 401.443 6 4 -5 -8 9231.32 473.901 3 4 -5 -8 8622.99 475.567 20 -4 5 -8 9542.86 493.911 6 4 -5 -9 7044.33 428.377 20 -4 5 -9 8293.41 442.770 6 4 -5 -10 7901.57 448.667 20 4 -5 -11 1609.21 229.381 20 4 -5 -12 8183.05 446.111 20 4 -5 -13 233.948 167.717 20 4 -5 -14 432.149 158.252 20 4 -5 -15 7656.35 397.645 20 4 -5 -16 2662.07 227.620 20 4 -5 -17 3074.72 227.470 20 4 -5 -17 3313.29 218.958 3 4 -5 -18 5903.25 278.979 3 4 -6 14 1067.86 144.701 24 4 -6 13 2402.50 203.614 24 4 -6 12 2942.45 232.664 24 4 -6 11 1585.96 170.945 23 4 -6 11 1644.22 190.628 24 4 -6 10 9066.22 407.642 23 4 -6 10 9598.78 440.342 24 4 -6 9 5328.93 324.899 24 4 -6 9 4891.71 291.525 23 4 -6 8 9735.60 460.331 24 4 -6 7 6910.47 379.987 24 4 -6 6 1000.47 192.914 24 -4 6 5 2679.50 308.018 6 4 -6 5 3721.82 279.690 24 -4 6 4 395.600 204.451 6 4 -6 4 690.336 176.816 24 4 -6 4 408.038 124.807 3 -4 6 3 5255.89 408.933 6 4 -6 3 5207.61 293.917 3 -4 6 2 11751.0 623.320 6 4 -6 2 12721.9 537.648 24 4 -6 2 11500.4 484.638 3 -4 6 1 14969.9 702.967 6 4 -6 1 14461.4 592.901 24 4 -6 1 13992.6 558.616 3 -4 6 0 5896.41 434.170 6 4 -6 0 6385.28 360.080 24 4 -6 0 6145.28 334.212 3 -4 6 -1 14851.6 690.784 6 4 -6 -1 14582.5 586.547 24 4 -6 -1 14126.7 572.196 3 -4 6 -2 10965.7 578.299 6 4 -6 -2 11499.1 497.899 24 4 -6 -2 11750.1 499.257 3 -4 6 -3 5106.44 369.495 6 4 -6 -3 4508.04 296.012 24 4 -6 -3 4502.90 299.432 3 -4 6 -4 587.678 179.754 6 4 -6 -4 288.960 138.635 3 4 -6 -4 321.250 152.410 20 4 -6 -4 523.592 143.109 24 4 -6 -5 3100.68 252.963 3 4 -6 -5 2878.49 257.870 20 4 -6 -6 1006.13 174.634 3 4 -6 -6 529.416 167.261 20 4 -6 -7 6692.35 362.225 3 4 -6 -7 6066.26 361.122 20 4 -6 -8 8701.94 423.149 3 4 -6 -8 8655.77 436.835 20 4 -6 -9 5013.12 311.291 3 4 -6 -9 4383.66 308.317 20 4 -6 -10 8270.60 405.886 3 4 -6 -10 8387.93 418.652 20 4 -6 -11 1404.50 182.744 3 4 -6 -11 1533.30 194.228 20 4 -6 -12 2935.39 227.168 3 4 -6 -12 2580.13 229.265 20 4 -6 -13 2168.18 193.802 3 4 -6 -13 1856.77 190.559 20 4 -6 -14 1024.96 142.620 3 4 -6 -14 769.113 142.030 20 4 -6 -15 2255.35 176.087 3 4 -7 10 1962.96 170.432 24 4 -7 9 268.890 121.051 24 4 -7 8 2841.49 206.179 23 4 -7 8 3034.47 218.133 24 4 -7 7 5398.07 283.522 23 4 -7 7 5071.82 286.069 24 4 -7 6 981.067 163.790 24 4 -7 5 13524.9 499.415 3 4 -7 5 16364.2 574.007 24 4 -7 4 1755.92 157.218 3 4 -7 4 2183.98 203.206 24 4 -7 3 7100.79 320.187 3 4 -7 3 7394.71 358.518 24 4 -7 2 11910.2 466.868 3 4 -7 2 12761.9 501.671 24 4 -7 1 5902.69 295.601 3 4 -7 1 5878.84 315.020 24 4 -7 0 328.710 123.026 3 4 -7 0 471.589 145.041 24 4 -7 -1 5767.42 295.549 3 4 -7 -1 5446.29 305.373 24 4 -7 -2 12969.8 490.132 3 4 -7 -2 11828.5 488.534 24 4 -7 -3 8334.77 368.006 3 4 -7 -3 7775.68 370.425 24 4 -7 -4 1885.88 180.268 3 4 -7 -5 15488.1 571.376 3 4 -7 -6 1102.50 152.045 3 4 -7 -7 4795.29 266.320 3 4 -7 -8 3046.22 210.784 3 4 -7 -9 285.916 104.696 3 4 -7 -10 1898.42 163.011 3 4 -7 -11 443.195 101.666 3 0 0 0 0.00 0.00 0 TITL exp_1157_auto in P2(1)2(1)2(1) REM P2(1)2(1)2(1) (#19 in standard setting) CELL 1.54184 3.977359 10.774580 31.238740 90.0000 90.0000 90.0000 ZERR 25.00 0.000074 0.000180 0.000458 0.0000 0.0000 0.0000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H O Br UNIT 25.00 25.00 25.00 25.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 TREF HKLF 4 END ; _shelx_hkl_checksum 75802 _olex2_exptl_crystal_mounting_method 'Mounted on polish nail' _olex2_submission_original_sample_id 2,5-bis(3-bromophenyl)furan _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.375 _oxdiff_exptl_absorpt_empirical_full_min 0.595 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 0.40547(14) 0.58305(5) 0.35180(2) 0.02617(16) Uani 1 1 d . . . . . Br2 Br 0.52513(14) 0.64283(6) 0.75686(2) 0.03021(17) Uani 1 1 d . . . . . O1 O 0.6268(9) 0.4849(3) 0.55605(10) 0.0186(7) Uani 1 1 d . . . . . C16 C 0.8179(13) 0.4008(4) 0.63847(15) 0.0183(10) Uani 1 1 d . . . . . H16 H 0.876490 0.352628 0.614924 0.022 Uiso 1 1 calc R U . . . C1 C 0.4972(14) 0.5443(4) 0.52079(15) 0.0201(10) Uani 1 1 d . . . . . C6 C 0.7530(14) 0.3774(4) 0.47546(17) 0.0218(11) Uani 1 1 d . . . . . H6 H 0.823399 0.336113 0.500033 0.026 Uiso 1 1 calc R U . . . C8 C 0.7272(14) 0.3884(4) 0.39844(17) 0.0226(11) Uani 1 1 d . . . . . H8 H 0.778277 0.355654 0.371669 0.027 Uiso 1 1 calc R U . . . C10 C 0.4683(13) 0.5495(4) 0.44161(14) 0.0194(10) Uani 1 1 d . . . . . H10 H 0.344385 0.622503 0.443186 0.023 Uiso 1 1 calc R U . . . C12 C 0.5552(13) 0.5847(4) 0.66895(14) 0.0198(9) Uani 1 1 d . . . . . H12 H 0.437843 0.658707 0.665650 0.024 Uiso 1 1 calc R U . . . C5 C 0.5739(13) 0.4893(4) 0.47912(15) 0.0181(10) Uani 1 1 d . . . . . C4 C 0.5327(13) 0.5553(4) 0.59124(14) 0.0177(10) Uani 1 1 d . . . . . C9 C 0.5506(14) 0.4989(4) 0.40220(15) 0.0194(10) Uani 1 1 d . . . . . C11 C 0.6393(13) 0.5125(4) 0.63304(15) 0.0177(9) Uani 1 1 d . . . . . C2 C 0.3272(13) 0.6460(5) 0.53263(16) 0.0209(10) Uani 1 1 d . . . . . H2 H 0.214905 0.700540 0.514518 0.025 Uiso 1 1 calc R U . . . C14 C 0.8240(14) 0.4347(5) 0.71538(16) 0.0237(11) Uani 1 1 d . . . . . H14 H 0.885656 0.409213 0.742719 0.028 Uiso 1 1 calc R U . . . C13 C 0.6489(14) 0.5444(5) 0.70916(16) 0.0216(10) Uani 1 1 d . . . . . C15 C 0.9052(15) 0.3637(5) 0.67959(17) 0.0256(11) Uani 1 1 d . . . . . H15 H 1.020878 0.289491 0.683314 0.031 Uiso 1 1 calc R U . . . C7 C 0.8258(14) 0.3279(5) 0.43559(17) 0.0254(12) Uani 1 1 d . . . . . H7 H 0.942106 0.253227 0.433701 0.031 Uiso 1 1 calc R U . . . C3 C 0.3500(13) 0.6554(5) 0.57795(16) 0.0210(10) Uani 1 1 d . . . . . H3 H 0.258637 0.717305 0.595115 0.025 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 0.0252(3) 0.0325(3) 0.0208(2) 0.0012(2) -0.0021(2) -0.0013(2) Br2 0.0264(3) 0.0390(3) 0.0252(3) -0.0102(2) -0.0012(2) 0.0018(2) O1 0.0197(18) 0.0156(15) 0.0205(16) 0.0003(12) 0.0018(14) 0.0019(13) C16 0.015(2) 0.016(2) 0.024(2) -0.0020(18) -0.0032(19) 0.0002(18) C1 0.020(3) 0.020(2) 0.021(2) 0.0070(17) -0.002(2) -0.005(2) C6 0.020(3) 0.018(2) 0.028(3) 0.0035(19) 0.000(2) -0.0001(19) C8 0.021(3) 0.021(2) 0.026(2) -0.0045(19) 0.002(2) -0.0039(19) C10 0.017(3) 0.019(2) 0.022(2) -0.0008(17) 0.000(2) -0.0041(19) C12 0.016(3) 0.019(2) 0.024(2) 0.0009(19) -0.0003(19) 0.001(2) C5 0.013(3) 0.017(2) 0.025(2) 0.0005(17) -0.0017(19) -0.0033(18) C4 0.016(3) 0.016(2) 0.020(2) -0.0035(16) 0.002(2) -0.0008(18) C9 0.017(3) 0.019(2) 0.022(2) 0.0009(18) -0.0009(19) -0.0044(19) C11 0.013(2) 0.016(2) 0.023(2) 0.0016(17) -0.0020(19) -0.0015(18) C2 0.019(3) 0.022(2) 0.021(2) 0.004(2) 0.0000(19) -0.001(2) C14 0.023(3) 0.026(3) 0.022(2) 0.0018(19) -0.005(2) -0.002(2) C13 0.017(3) 0.024(2) 0.024(2) -0.0030(19) 0.000(2) -0.0029(19) C15 0.024(3) 0.022(2) 0.031(3) 0.001(2) -0.003(2) 0.001(2) C7 0.020(3) 0.021(3) 0.035(3) -0.002(2) 0.004(2) 0.001(2) C3 0.016(3) 0.021(2) 0.026(2) -0.001(2) 0.001(2) 0.001(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 C1 O1 C4 106.2(4) . . ? C11 C16 H16 120.5 . . ? C15 C16 H16 120.5 . . ? C15 C16 C11 118.9(4) . . ? O1 C1 C5 116.5(4) . . ? C2 C1 O1 110.4(4) . . ? C2 C1 C5 133.0(5) . . ? C5 C6 H6 119.7 . . ? C7 C6 H6 119.7 . . ? C7 C6 C5 120.6(5) . . ? C9 C8 H8 120.8 . . ? C9 C8 C7 118.4(5) . . ? C7 C8 H8 120.8 . . ? C5 C10 H10 120.3 . . ? C9 C10 H10 120.3 . . ? C9 C10 C5 119.3(5) . . ? C11 C12 H12 120.4 . . ? C13 C12 H12 120.4 . . ? C13 C12 C11 119.2(5) . . ? C6 C5 C1 121.7(4) . . ? C10 C5 C1 119.6(4) . . ? C10 C5 C6 118.7(4) . . ? O1 C4 C11 117.5(4) . . ? C3 C4 O1 109.5(4) . . ? C3 C4 C11 133.0(4) . . ? C8 C9 Br1 119.5(4) . . ? C10 C9 Br1 118.4(4) . . ? C10 C9 C8 122.2(5) . . ? C16 C11 C4 121.9(4) . . ? C12 C11 C16 119.8(4) . . ? C12 C11 C4 118.3(4) . . ? C1 C2 H2 126.3 . . ? C1 C2 C3 107.5(5) . . ? C3 C2 H2 126.3 . . ? C13 C14 H14 120.9 . . ? C13 C14 C15 118.2(5) . . ? C15 C14 H14 120.9 . . ? C12 C13 Br2 118.1(4) . . ? C12 C13 C14 122.1(5) . . ? C14 C13 Br2 119.8(4) . . ? C16 C15 C14 121.8(5) . . ? C16 C15 H15 119.1 . . ? C14 C15 H15 119.1 . . ? C6 C7 C8 120.8(5) . . ? C6 C7 H7 119.6 . . ? C8 C7 H7 119.6 . . ? C4 C3 C2 106.3(4) . . ? C4 C3 H3 126.9 . . ? C2 C3 H3 126.9 . . ? 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 C9 1.906(5) . ? Br2 C13 1.894(5) . ? O1 C1 1.374(5) . ? O1 C4 1.387(5) . ? C16 H16 0.9300 . ? C16 C11 1.408(6) . ? C16 C15 1.389(7) . ? C1 C5 1.462(6) . ? C1 C2 1.340(7) . ? C6 H6 0.9300 . ? C6 C5 1.405(7) . ? C6 C7 1.385(8) . ? C8 H8 0.9300 . ? C8 C9 1.387(7) . ? C8 C7 1.388(8) . ? C10 H10 0.9300 . ? C10 C5 1.404(6) . ? C10 C9 1.386(6) . ? C12 H12 0.9300 . ? C12 C11 1.405(6) . ? C12 C13 1.380(7) . ? C4 C11 1.448(6) . ? C4 C3 1.365(7) . ? C2 H2 0.9300 . ? C2 C3 1.422(7) . ? C14 H14 0.9300 . ? C14 C13 1.386(7) . ? C14 C15 1.393(7) . ? C15 H15 0.9300 . ? C7 H7 0.9300 . ? C3 H3 0.9300 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C5 C6 3.8(7) . . . . ? O1 C1 C5 C10 -175.9(4) . . . . ? O1 C1 C2 C3 0.9(6) . . . . ? O1 C4 C11 C16 -3.0(7) . . . . ? O1 C4 C11 C12 178.1(4) . . . . ? O1 C4 C3 C2 0.5(6) . . . . ? C1 O1 C4 C11 -179.9(4) . . . . ? C1 O1 C4 C3 0.0(5) . . . . ? C1 C2 C3 C4 -0.9(6) . . . . ? C5 C1 C2 C3 -177.3(6) . . . . ? C5 C6 C7 C8 0.8(8) . . . . ? C5 C10 C9 Br1 -179.7(4) . . . . ? C5 C10 C9 C8 1.8(8) . . . . ? C4 O1 C1 C5 177.9(4) . . . . ? C4 O1 C1 C2 -0.6(5) . . . . ? C9 C8 C7 C6 -0.7(8) . . . . ? C9 C10 C5 C1 178.0(5) . . . . ? C9 C10 C5 C6 -1.7(7) . . . . ? C11 C16 C15 C14 -0.7(8) . . . . ? C11 C12 C13 Br2 -179.0(4) . . . . ? C11 C12 C13 C14 0.0(8) . . . . ? C11 C4 C3 C2 -179.6(5) . . . . ? C2 C1 C5 C6 -178.1(6) . . . . ? C2 C1 C5 C10 2.2(9) . . . . ? C13 C12 C11 C16 -0.2(8) . . . . ? C13 C12 C11 C4 178.8(5) . . . . ? C13 C14 C15 C16 0.6(8) . . . . ? C15 C16 C11 C12 0.5(8) . . . . ? C15 C16 C11 C4 -178.4(5) . . . . ? C15 C14 C13 Br2 178.8(4) . . . . ? C15 C14 C13 C12 -0.2(8) . . . . ? C7 C6 C5 C1 -179.3(5) . . . . ? C7 C6 C5 C10 0.4(7) . . . . ? C7 C8 C9 Br1 -179.0(4) . . . . ? C7 C8 C9 C10 -0.6(8) . . . . ? C3 C4 C11 C16 177.1(5) . . . . ? C3 C4 C11 C12 -1.8(9) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.82(4) 2 0.18(4) _cod_database_fobs_code 2300729