#------------------------------------------------------------------------------ #$Date: 2019-01-16 05:21:19 +0200 (Wed, 16 Jan 2019) $ #$Revision: 213104 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/28/2242806.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_2242806 loop_ _publ_author_name 'Atio\(glu, Zeliha' 'Bindya, S.' 'Akkurt, Mehmet' 'Chidan Kumar, C. S.' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one ; _journal_coeditor_code XU5955 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 146 _journal_page_last 149 _journal_paper_doi 10.1107/S2056989018018418 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac 'C15 H10 Br F O' _chemical_formula_moiety 'C15 H10 Br F O' _chemical_formula_sum 'C15 H10 Br F O' _chemical_formula_weight 305.14 _chemical_name_systematic ; (2E)-1-(3-Bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 89.774(2) _cell_angle_beta 82.671(2) _cell_angle_gamma 87.712(2) _cell_formula_units_Z 2 _cell_length_a 5.9255(6) _cell_length_b 7.5867(8) _cell_length_c 14.1427(15) _cell_measurement_reflns_used 4763 _cell_measurement_temperature 294(2) _cell_measurement_theta_max 27.28 _cell_measurement_theta_min 3.59 _cell_volume 630.09(11) _computing_cell_refinement ; SAINT (Bruker, 2007) ; _computing_data_collection ; APEX2 (Bruker, 2007) ; _computing_data_reduction ; SAINT (Bruker, 2007) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) ; _computing_publication_material ; PLATON (Spek, 2009) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 294(2) _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0234 _diffrn_reflns_av_unetI/netI 0.0230 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 9618 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.995 _diffrn_reflns_theta_min 1.452 _exptl_absorpt_coefficient_mu 3.258 _exptl_absorpt_correction_T_max 0.431 _exptl_absorpt_correction_T_min 0.398 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2007) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.608 _exptl_crystal_description block _exptl_crystal_F_000 304 _exptl_crystal_size_max 0.295 _exptl_crystal_size_mid 0.278 _exptl_crystal_size_min 0.258 _refine_diff_density_max 0.758 _refine_diff_density_min -0.397 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 163 _refine_ls_number_reflns 2442 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all 0.0455 _refine_ls_R_factor_gt 0.0384 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.4984P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1004 _refine_ls_wR_factor_ref 0.1046 _reflns_number_gt 2101 _reflns_number_total 2442 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file xu5955sup1.cif _cod_data_source_block I _cod_database_code 2242806 _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 0.447 _shelx_estimated_absorpt_t_max 0.487 _shelx_hkl_file ; -1 0 0 0.18724 0.22444 4 -1 0 0 0.68954 0.21887 2 -1 0 0 -0.4684 0.24694 1 1 0 0 0.76714 0.27975 5 1 0 0 0.38100 0.28303 1 1 0 0 1.89358 0.25056 2 -2 0 0 2355.11 60.8708 5 -2 0 0 2329.79 59.6282 4 -2 0 0 2380.25 67.4383 1 -2 0 0 2304.73 61.8880 2 2 0 0 2405.57 60.9985 5 2 0 0 2523.68 61.8512 2 2 0 0 2275.03 67.2561 1 -3 0 0 250.947 7.64915 1 -3 0 0 262.613 6.92716 5 -3 0 0 250.372 6.72704 4 -3 0 0 255.787 6.94203 2 3 0 0 255.610 7.69158 1 3 0 0 268.147 6.92422 5 3 0 0 258.659 6.86051 2 3 0 0 270.297 6.70294 4 -4 0 0 136.963 4.42908 1 -4 0 0 138.630 3.99960 5 -4 0 0 140.324 3.92561 2 -4 0 0 136.807 3.84243 4 4 0 0 144.183 4.00095 5 4 0 0 137.359 3.75170 4 4 0 0 134.876 4.49075 1 -5 0 0 133.327 4.42997 1 -5 0 0 129.180 3.87429 2 -5 0 0 132.387 3.81872 4 5 0 0 128.148 4.01813 5 5 0 0 132.089 4.59818 1 -6 0 0 2.12295 0.99861 4 -6 0 0 1.09369 0.94165 2 -6 0 0 0.31579 1.22457 1 6 0 0 -0.1915 1.15241 5 -7 0 0 20.7947 1.99901 1 -7 0 0 21.0492 1.70952 4 -7 0 0 20.8698 1.65157 2 7 0 0 18.8039 1.86260 5 -8 0 0 -1.3138 1.53070 2 -8 0 0 -0.9937 1.63449 4 8 0 0 -1.1027 1.78209 5 -8 1 0 0.57003 1.91121 1 -8 1 0 1.52523 1.51930 2 7 -1 0 6.24979 1.32932 5 -7 1 0 8.78472 1.82758 1 -7 1 0 8.29021 1.37545 2 6 -1 0 3.15566 1.05384 5 -6 1 0 2.80312 1.40171 1 -6 1 0 4.36312 1.04378 2 5 -1 0 132.005 4.66762 1 5 -1 0 128.531 3.84849 5 -5 1 0 130.455 3.85426 2 -5 1 0 135.691 4.52975 1 -5 1 0 128.640 3.78803 4 4 -1 0 17.0342 1.36430 1 -4 1 0 17.8789 1.33864 1 -4 1 0 20.6562 1.02435 2 -4 1 0 20.7771 1.19192 5 -4 1 0 21.1273 1.05309 4 3 -1 0 451.665 11.5145 5 3 -1 0 439.635 12.8961 1 3 -1 0 462.414 11.5125 5 -3 1 0 421.350 11.6380 2 -3 1 0 441.460 11.5648 5 -3 1 0 432.327 12.8576 1 -3 1 0 440.822 11.2746 4 0 -1 0 353.172 10.0362 1 0 1 0 351.448 10.0322 1 -1 -1 0 1532.58 42.7508 2 -1 -1 0 1571.21 42.1568 5 1 1 0 1723.19 41.2762 4 1 1 0 1627.11 42.0523 5 1 1 0 1722.70 42.7941 2 -2 -1 0 578.168 15.3661 5 -2 -1 0 560.929 15.0248 4 -2 -1 0 576.083 16.9103 1 2 1 0 576.751 16.9270 1 2 1 0 635.701 15.0773 4 2 1 0 590.305 15.3752 5 2 1 0 627.711 15.4220 3 -3 -1 0 1.53212 0.49974 5 -3 -1 0 2.66142 0.46392 4 -3 -1 0 3.29343 0.43471 2 3 1 0 1.82683 0.56362 2 3 1 0 0.87896 0.51744 4 3 1 0 1.73449 0.57632 1 3 1 0 1.99922 0.56000 3 3 1 0 1.82757 0.59342 5 -4 -1 0 183.246 4.94692 4 -4 -1 0 180.161 5.10802 5 -4 -1 0 183.835 5.56732 1 -4 -1 0 184.159 5.05994 2 4 1 0 185.846 5.17170 5 4 1 0 172.701 5.61770 1 4 1 0 180.978 5.20598 3 4 1 0 186.273 5.10390 2 -5 -1 0 32.2892 1.81533 5 -5 -1 0 36.1538 1.60744 2 -5 -1 0 35.6698 1.96079 1 -5 -1 0 39.3100 1.72648 4 5 1 0 31.9291 1.80133 4 5 1 0 31.5895 2.05827 5 5 1 0 28.9028 1.51956 2 5 1 0 32.6497 2.13913 1 -6 -1 0 5.38016 1.13627 4 -6 -1 0 5.05619 1.26706 1 -6 -1 0 5.12610 1.00554 2 6 1 0 5.38276 1.42231 5 6 1 0 4.19282 1.06849 4 -7 -1 0 19.5386 1.73639 4 -7 -1 0 18.8759 1.61115 2 7 1 0 14.9734 1.95866 5 -8 -1 0 2.61147 1.55232 2 -8 -1 0 5.01874 1.70498 4 8 1 0 2.57906 2.04611 5 -8 2 0 4.92274 2.08871 1 -8 2 0 0.82360 1.51595 2 -7 2 0 2.25063 1.24654 2 -7 2 0 1.41382 1.79054 1 -6 2 0 52.4304 2.24205 2 -6 2 0 55.3119 3.16722 1 5 -2 0 17.2241 1.73371 1 -5 2 0 16.6173 1.24549 2 -5 2 0 15.8619 1.55668 1 4 -2 0 178.234 5.78108 1 -4 2 0 177.305 4.88955 2 -4 2 0 181.264 5.69771 1 3 -2 0 286.589 8.55909 1 -3 2 0 283.254 8.50014 1 2 -2 0 14.7119 0.98462 1 -2 2 0 20.8115 1.09007 1 1 -2 0 6485.77 180.445 1 -1 2 0 6201.41 180.445 1 0 -2 0 107.958 3.46069 1 0 2 0 116.438 3.44226 1 0 2 0 126.926 3.05994 3 1 2 0 762.657 19.5464 3 1 2 0 753.596 19.8025 2 -2 -2 0 180.290 4.84382 5 2 2 0 178.332 4.85404 5 2 2 0 179.244 4.89792 2 2 2 0 181.841 4.73322 4 -3 -2 0 87.0907 2.46894 4 -3 -2 0 81.8463 2.58782 5 -3 -2 0 85.3156 2.49457 2 -3 -2 0 89.4076 2.68870 1 3 2 0 89.2793 2.58248 4 3 2 0 86.3923 2.64102 5 3 2 0 82.5231 2.73338 1 -4 -2 0 143.393 3.93840 2 -4 -2 0 135.460 4.03175 5 -4 -2 0 136.346 4.26853 1 -4 -2 0 138.048 3.86535 4 4 2 0 136.273 4.14997 3 4 2 0 142.479 4.13486 5 4 2 0 133.183 4.33602 1 4 2 0 138.653 3.99150 4 4 2 0 135.984 4.11029 2 -5 -2 0 0.93815 0.75809 2 -5 -2 0 1.46868 0.82129 4 -5 -2 0 -0.5608 0.80735 1 -5 -2 0 0.25580 0.84433 5 5 2 0 1.96219 1.05321 2 5 2 0 -0.0265 1.04032 4 5 2 0 1.17842 1.09170 5 -6 -2 0 62.9414 2.77123 5 -6 -2 0 63.0977 2.56652 4 -6 -2 0 58.1189 2.38199 2 6 2 0 57.2165 2.44747 2 6 2 0 57.3380 2.71958 4 6 2 0 56.7396 2.89275 5 -7 -2 0 0.74308 1.21373 2 -7 -2 0 3.50554 1.44681 4 7 2 0 2.73882 1.45988 4 7 2 0 -0.6602 1.62928 5 -8 -2 0 1.93165 1.66676 4 -8 -2 0 1.18309 1.44928 2 8 2 0 -2.6699 2.04663 5 -7 3 0 -1.3096 1.20798 2 -7 3 0 -0.1124 2.00382 1 -6 3 0 14.0920 1.96451 1 5 -3 0 21.8719 1.95530 1 -5 3 0 23.3260 1.87141 1 4 -3 0 104.692 3.86713 1 -4 3 0 112.104 3.82966 1 3 -3 0 114.416 3.97012 1 -3 3 0 116.212 3.85502 1 2 -3 0 73.6982 2.62211 1 -2 3 0 64.3837 2.50854 1 -2 3 0 74.4987 2.02211 3 0 3 0 737.664 18.9082 3 0 3 0 733.184 20.9836 1 -1 -3 0 60.6831 1.65056 5 -1 -3 0 56.2643 1.62367 5 -2 -3 0 2.66532 0.46033 5 -2 -3 0 3.67043 0.34279 4 2 3 0 3.23117 0.52087 3 2 3 0 2.96518 0.45032 2 2 3 0 3.01163 0.43703 4 2 3 0 3.79537 0.50478 4 2 3 0 3.56227 0.51556 5 -3 -3 0 91.4038 2.58862 4 -3 -3 0 90.9809 2.57454 2 -3 -3 0 91.2239 2.77800 5 3 3 0 93.9015 2.84368 2 3 3 0 90.4256 2.83205 5 3 3 0 88.3019 2.81852 5 3 3 0 92.4084 2.73981 4 3 3 0 93.0702 2.89423 3 -4 -3 0 4.73424 0.84236 5 -4 -3 0 4.66685 0.59459 2 4 3 0 1.70101 0.89995 3 4 3 0 3.33900 0.94921 4 4 3 0 3.84878 0.87849 5 -5 -3 0 8.03105 0.96472 4 -5 -3 0 7.37316 1.11433 5 -5 -3 0 8.15387 0.87092 2 5 3 0 10.2166 1.29100 4 5 3 0 11.3627 1.35387 2 5 3 0 6.65239 1.26701 5 -6 -3 0 20.0495 1.67630 5 -6 -3 0 23.1492 1.69401 2 -6 -3 0 22.8281 1.50024 4 6 3 0 20.2424 1.77837 2 6 3 0 20.8274 1.86273 5 6 3 0 21.2643 1.77892 4 -7 -3 0 7.13694 1.30715 2 -7 -3 0 6.13302 1.63389 5 -7 -3 0 8.24989 1.52995 4 7 3 0 7.14277 1.80102 4 7 3 0 5.05659 1.84146 5 -8 -3 0 -2.7523 1.41103 2 -8 -3 0 4.98773 1.79997 4 8 3 0 -0.0820 1.77107 4 8 3 0 1.07688 2.04909 5 -7 4 0 7.89758 2.32595 1 -6 4 0 1.11219 1.82755 1 -5 4 0 35.6583 2.74914 1 4 -4 0 35.9739 2.56894 1 -4 4 0 39.6663 2.38358 1 3 -4 0 167.092 5.30405 1 -3 4 0 151.322 5.13757 1 2 -4 0 171.654 5.30580 1 -2 4 0 167.839 5.21874 1 -2 4 0 162.184 4.45250 3 1 -4 0 359.256 10.1615 1 -1 4 0 337.729 10.1217 1 -1 4 0 340.840 8.93717 3 0 4 0 166.300 4.36701 3 0 4 0 163.966 4.91973 1 1 4 0 40.0580 1.27017 3 -2 -4 0 12.6473 0.70918 5 -2 -4 0 11.3444 0.69905 5 2 4 0 11.2070 0.68144 4 2 4 0 12.6599 0.78995 5 2 4 0 11.3881 0.67508 2 2 4 0 10.2318 0.77274 3 -3 -4 0 97.4647 2.91371 5 -3 -4 0 93.0831 2.61481 4 3 4 0 95.4869 2.95845 5 3 4 0 91.6720 2.84523 4 3 4 0 99.6274 3.08506 3 3 4 0 96.2198 2.98469 2 -4 -4 0 14.5271 0.91595 4 -4 -4 0 12.8009 1.09431 5 4 4 0 13.2257 1.15639 5 4 4 0 13.0002 1.27594 2 4 4 0 12.6628 1.16576 4 4 4 0 12.8887 1.26187 3 -5 -4 0 90.7028 2.73759 2 -5 -4 0 93.4308 2.89387 4 -5 -4 0 93.8985 3.30085 5 5 4 0 90.6080 3.41804 2 5 4 0 87.9425 3.28949 4 5 4 0 87.4206 3.34779 5 5 4 0 87.5557 3.59125 3 -6 -4 0 18.5671 1.47225 4 -6 -4 0 20.7747 1.79081 5 6 4 0 15.1127 1.75790 5 6 4 0 15.6501 1.74065 4 6 4 0 17.0333 1.92594 2 -7 -4 0 0.46898 1.63911 5 -7 -4 0 1.05719 1.45930 4 7 4 0 -0.1799 1.66541 5 7 4 0 0.52656 1.87848 4 7 4 0 2.34743 1.79861 2 -7 5 0 -0.6684 2.32635 1 -6 5 0 6.87713 2.07200 1 -5 5 0 2.54783 1.63621 1 -4 5 0 6.17096 1.45767 1 -3 5 0 66.0407 2.90788 1 -2 5 0 91.9326 2.69874 3 -2 5 0 100.324 3.42549 1 -1 5 0 101.297 3.36481 1 -1 5 0 98.6065 2.72165 3 0 5 0 111.059 3.07337 3 0 5 0 111.744 3.48096 1 1 5 0 -0.1247 0.06465 3 2 5 0 55.4024 1.95659 3 2 5 0 56.0873 1.79220 2 -3 -5 0 0.07669 0.63577 5 3 5 0 -0.0370 0.84680 3 3 5 0 -0.2532 0.69621 4 3 5 0 0.89578 0.78605 2 -4 -5 0 2.09111 0.88795 5 4 5 0 0.94648 1.12791 3 4 5 0 0.15817 0.91664 4 4 5 0 1.61693 1.06311 2 -5 -5 0 32.8379 1.60078 4 -5 -5 0 30.8283 2.12867 5 5 5 0 28.5686 1.94967 2 5 5 0 33.7096 2.39441 3 5 5 0 31.2858 2.23271 4 -6 -5 0 17.1880 1.77004 5 -6 -5 0 17.5679 1.37961 4 6 5 0 16.0102 1.97012 2 6 5 0 15.8838 1.86630 4 -7 -5 0 -1.5691 1.70741 5 -7 -5 0 3.75840 1.43991 4 7 5 0 1.00189 2.06690 4 7 5 0 3.75071 2.05963 2 -6 6 0 3.59268 2.18815 1 -5 6 0 -0.9090 1.89129 1 -4 6 0 14.3640 1.92947 1 -3 6 0 2.13040 0.68970 3 -3 6 0 3.62745 1.38069 1 -2 6 0 112.812 3.24806 3 -2 6 0 122.788 4.14947 1 -1 6 0 129.908 3.54834 3 -1 6 0 128.807 4.24655 1 0 6 0 13.9810 0.94253 1 0 6 0 12.7520 0.79238 3 1 6 0 31.4045 1.24169 3 2 6 0 30.9485 1.32091 2 2 6 0 29.8444 1.52692 3 2 6 0 32.1367 1.35433 2 -3 -6 0 26.5264 1.31908 5 3 6 0 23.7557 1.53218 3 3 6 0 25.5986 1.64112 2 -4 -6 0 51.1126 2.10613 5 4 6 0 41.3672 2.46601 3 4 6 0 46.9956 2.18517 4 4 6 0 44.1142 2.45811 2 -5 -6 0 -1.5408 1.16224 5 5 6 0 0.59712 1.47910 3 5 6 0 1.29913 1.34562 4 5 6 0 2.25637 1.62381 2 -6 -6 0 11.5437 1.76155 5 6 6 0 11.6758 2.03904 4 6 6 0 9.14296 2.03580 2 -7 -6 0 1.17704 1.84752 5 7 6 0 -0.5759 2.12126 2 7 6 0 -0.4906 2.09330 4 -6 7 0 2.97383 1.32744 3 -6 7 0 2.34893 2.37383 1 -5 7 0 1.48486 1.97450 1 -5 7 0 -0.0815 1.07425 3 -4 7 0 4.65048 0.97575 3 -4 7 0 4.75675 1.82569 1 -3 7 0 10.4810 1.70097 1 -3 7 0 10.2822 0.92577 3 -2 7 0 2.92217 0.71517 3 -2 7 0 2.06062 1.14834 1 -1 7 0 24.4521 1.80664 1 -1 7 0 21.4432 1.19123 3 0 7 0 10.5411 0.87818 3 1 7 0 18.8304 1.33895 3 2 7 0 0.00166 0.82235 3 3 7 0 1.06246 0.96632 2 3 7 0 -0.3711 1.05246 3 -4 -7 0 21.4183 1.59193 5 4 7 0 18.4435 1.81531 3 4 7 0 22.4105 1.71054 2 -5 -7 0 9.61622 1.40566 5 5 7 0 9.70895 1.88491 2 5 7 0 11.0591 1.81932 3 -6 -7 0 4.44995 1.59725 5 6 7 0 7.57471 2.24961 2 6 7 0 5.41061 1.93805 4 -5 8 0 0.26132 2.08876 1 -5 8 0 1.48332 1.14163 3 -4 8 0 -0.0733 0.94172 3 -4 8 0 2.22916 1.92552 1 -3 8 0 52.6320 3.21557 1 -3 8 0 43.8234 1.91858 3 -2 8 0 4.77473 1.38302 1 -2 8 0 6.54773 0.92638 3 -1 8 0 0.42860 0.82224 3 0 8 0 15.1721 1.10977 3 1 8 0 4.41061 0.92958 3 2 8 0 13.8510 1.30466 3 3 8 0 1.87923 1.22052 3 4 8 0 -0.4337 1.51264 3 4 8 0 -1.8488 1.47803 2 5 8 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3.19001 1.88255 5 -2 2 -18 4.11596 2.35412 1 2 -2 18 5.96616 1.75359 2 2 -2 18 2.72691 1.77637 4 -3 2 -18 13.3335 2.52104 1 -3 2 -18 6.19349 2.04264 5 -3 2 -18 12.8399 1.65110 4 3 -2 18 13.2749 2.08974 5 3 -2 18 10.9772 1.87613 2 3 -2 18 10.4296 1.98639 4 -4 2 -18 5.07401 2.07035 5 -4 2 -18 3.90941 1.72159 4 -4 2 -18 3.50719 2.62184 1 4 -2 18 7.16771 2.09105 5 4 -2 18 2.93297 1.99733 4 2 1 -18 15.1497 1.83926 5 2 1 -18 10.5864 2.59286 1 -2 -1 18 13.9719 2.01732 2 -2 -1 18 9.96032 1.86484 4 1 1 -18 8.69358 1.76203 5 1 1 -18 7.73262 2.41351 1 -1 -1 18 6.51219 1.72520 4 -1 -1 18 7.80438 1.80340 2 0 1 -18 44.2312 3.28254 1 0 1 -18 46.0816 2.77933 5 0 -1 18 47.2945 2.91736 2 0 -1 18 43.6957 3.00790 4 -1 1 -18 3.63773 2.16285 1 -1 1 -18 4.97695 1.68095 5 1 -1 18 3.90706 1.65873 4 1 -1 18 5.20001 1.70706 2 -2 1 -18 2.54784 1.70160 5 -2 1 -18 4.54012 2.22179 1 2 -1 18 1.62977 1.71638 2 2 -1 18 -0.2973 1.66268 4 -3 1 -18 13.4963 2.58104 1 -3 1 -18 10.3499 1.94786 5 -3 1 -18 11.4809 1.39365 4 3 -1 18 9.77478 1.95687 4 3 -1 18 9.84987 1.92191 2 -4 1 -18 0.08425 2.37388 1 -4 1 -18 2.91663 1.44888 4 -4 1 -18 4.12192 1.98725 5 4 -1 18 4.11528 1.93375 2 4 -1 18 2.03987 2.03127 4 2 0 -18 10.8940 2.64169 1 -2 0 18 13.6182 2.03469 2 1 0 -18 2.22305 1.39727 5 1 0 -18 1.70530 2.32492 1 -1 0 18 3.51444 1.88657 3 -1 0 18 1.39962 1.65173 2 0 0 -18 41.4148 3.09404 1 0 0 -18 46.7004 2.52878 5 0 0 18 41.6329 2.83848 2 0 0 18 43.5374 2.80071 3 -1 0 -18 0.28942 1.49127 5 -1 0 -18 1.32704 2.18779 1 1 0 18 2.15737 1.57297 4 1 0 18 2.57379 1.63972 2 -2 0 -18 29.5426 2.72101 1 -2 0 -18 29.8279 2.05352 5 2 0 18 29.0430 2.14929 4 2 0 18 25.9042 2.06434 2 -3 0 -18 12.0504 1.88605 5 -3 0 -18 14.6561 2.54725 1 3 0 18 15.3299 2.01874 4 3 0 18 11.9889 1.91919 2 -4 0 -18 2.29969 1.86311 5 -4 0 -18 4.71347 2.45847 1 4 0 18 3.24758 1.92353 2 4 0 18 2.48400 2.01340 4 2 -1 -18 -2.9062 2.47492 1 -2 1 18 4.45188 1.82439 2 1 -1 -18 10.4802 2.64352 1 -1 1 18 14.7281 2.09467 3 -1 1 18 13.8675 1.88287 2 0 -1 -18 0.71832 2.28245 1 0 1 18 0.17998 1.60328 2 0 1 18 0.62070 1.77104 3 -1 -1 -18 5.15631 2.39134 1 -1 -1 -18 1.72935 1.27699 5 1 1 18 2.53182 1.80975 3 1 1 18 0.55573 1.51427 2 -2 -1 -18 2.69810 1.47804 5 -2 -1 -18 3.69295 2.18605 1 2 1 18 2.87422 1.61800 2 2 1 18 1.76922 1.84847 3 -3 -1 -18 2.02745 1.60424 5 -3 -1 -18 2.87838 2.22618 1 3 1 18 3.39452 1.77017 2 3 1 18 5.58106 1.87441 4 -4 -1 -18 3.57095 1.73125 5 -4 -1 -18 6.31853 2.33113 1 4 1 18 6.31352 1.98469 2 4 1 18 6.06298 2.02134 4 2 -2 -18 9.72881 2.86807 1 1 -2 -18 16.1837 2.74298 1 -1 2 18 14.7672 2.17487 3 -1 2 18 18.1622 1.93844 2 0 -2 -18 -1.6246 2.35662 1 0 2 18 -1.8576 1.76276 3 0 2 18 -1.7041 1.47208 2 -1 -2 -18 13.0106 2.45819 1 1 2 18 12.4206 1.96534 3 1 2 18 10.6846 1.75380 2 -2 -2 -18 12.7987 2.39244 1 2 2 18 12.7711 1.88547 2 2 2 18 5.64196 1.92972 3 -3 -2 -18 2.04489 1.35524 5 -3 -2 -18 -2.0716 2.08697 1 3 2 18 0.32952 1.85301 2 3 2 18 0.24159 1.85524 3 -4 -2 -18 0.50838 1.54287 5 -4 -2 -18 3.39719 2.16287 1 4 2 18 0.51587 1.96303 4 4 2 18 -0.5804 1.94586 2 1 -3 -18 0.91188 2.51780 1 -1 3 18 -0.1300 1.83496 3 0 -3 -18 11.1728 2.54050 1 0 3 18 8.98394 2.01411 3 -1 -3 -18 -0.0294 2.36915 1 1 3 18 0.42199 1.61707 2 1 3 18 -0.8786 1.68252 3 -2 -3 -18 2.16414 2.17389 1 2 3 18 0.77599 1.68262 2 2 3 18 4.73488 1.86272 3 -3 -3 -18 1.88600 2.20484 1 3 3 18 4.19344 1.96970 3 3 3 18 4.45635 1.90836 2 0 -4 -18 6.96706 2.65372 1 0 4 18 6.52519 1.80317 3 -1 -4 -18 -1.0403 2.35529 1 1 4 18 0.56297 1.70748 3 -2 -4 -18 0.47742 2.44603 1 2 4 18 0.53743 1.76123 3 0 3 -19 14.2280 1.64438 4 0 -3 19 11.7177 2.08075 4 0 -3 19 14.4189 1.93485 2 -1 3 -19 -0.9768 2.35216 1 -1 3 -19 0.35942 1.93765 5 -1 3 -19 -0.8892 1.51809 4 1 -3 19 1.10101 1.71318 2 1 -3 19 1.91262 1.90481 4 -1 -2 19 11.1726 2.00065 2 -1 -2 19 12.4024 1.98520 4 0 2 -19 1.11300 1.81345 5 0 2 -19 1.74600 2.39579 1 0 -2 19 -1.1210 1.79655 4 0 -2 19 3.51810 1.82356 2 -1 2 -19 7.27295 2.43954 1 -1 2 -19 8.40116 1.94789 5 1 -2 19 4.94007 1.83291 4 1 -2 19 6.81336 1.87082 2 -2 2 -19 -0.9057 1.86661 5 -2 2 -19 2.79965 1.38677 4 -2 2 -19 2.27012 2.55925 1 2 -2 19 0.13005 1.92418 4 2 -2 19 -0.3905 1.76729 2 1 1 -19 9.17537 2.58696 1 1 1 -19 8.55265 1.77570 5 -1 -1 19 7.15626 1.85898 2 -1 -1 19 10.3102 1.93305 4 0 1 -19 1.63911 1.68696 5 0 1 -19 3.64414 2.36536 1 0 -1 19 2.49574 1.73562 4 0 -1 19 2.82136 1.84168 2 -1 1 -19 25.9606 2.93577 1 -1 1 -19 28.9174 2.21532 5 1 -1 19 30.8266 2.38713 4 1 -1 19 30.1170 2.32403 2 -2 1 -19 1.69047 2.29856 1 -2 1 -19 -0.9167 1.73728 5 2 -1 19 0.94043 1.85549 4 2 -1 19 0.66661 1.79941 2 -3 1 -19 8.28955 2.52593 1 -3 1 -19 5.60115 2.00844 5 3 -1 19 5.88235 1.96705 2 3 -1 19 3.69970 1.95274 4 1 0 -19 1.90969 2.51587 1 -1 0 19 -0.3732 1.75840 2 0 0 -19 12.4008 1.66295 5 0 0 -19 13.2771 2.49884 1 0 0 19 12.1158 1.95157 2 -1 0 -19 1.95884 1.56034 5 -1 0 -19 3.40154 2.47859 1 1 0 19 0.48677 1.76191 2 1 0 19 -1.9960 1.64416 4 -2 0 -19 -0.6041 2.33908 1 -2 0 -19 0.05518 1.62223 5 2 0 19 2.09679 1.88595 4 2 0 19 2.57400 1.78422 2 -3 0 -19 2.14416 2.49918 1 -3 0 -19 4.74773 1.80446 5 3 0 19 5.16523 1.92712 4 3 0 19 1.91815 1.89895 2 1 -1 -19 -0.7504 2.45451 1 -1 1 19 1.60050 1.86016 2 -1 1 19 2.46858 2.01641 3 0 -1 -19 30.1732 3.00007 1 0 1 19 34.2614 2.73178 3 0 1 19 26.3935 2.24017 2 -1 -1 -19 0.37556 2.30596 1 1 1 19 4.92122 2.08348 3 1 1 19 4.53083 1.78837 2 -2 -1 -19 4.13560 1.54944 5 -2 -1 -19 5.40677 2.38719 1 2 1 19 6.90930 1.92222 2 -3 -1 -19 -1.1757 2.25359 1 -3 -1 -19 -1.2182 1.57740 5 3 1 19 0.37017 1.87332 2 3 1 19 -1.2799 1.89532 4 0 -2 -19 5.06426 2.48492 1 0 2 19 2.60111 1.67804 2 0 2 19 3.45433 2.07102 3 -1 -2 -19 5.86244 2.54729 1 1 2 19 4.28860 1.94225 3 1 2 19 5.66379 1.76221 2 -2 -2 -19 12.3753 2.56331 1 2 2 19 10.1388 2.18082 3 2 2 19 8.49766 1.97269 2 -3 -2 -19 -0.1769 2.31276 1 3 2 19 0.27185 1.92857 2 0 3 19 3.00591 2.04478 3 -1 -3 -19 2.14294 2.44115 1 1 3 19 3.23787 1.79427 2 1 3 19 -0.2718 1.86064 3 -2 -3 -19 0.32886 2.30658 1 2 3 19 1.90243 1.83468 2 2 3 19 3.93618 1.97978 3 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 46727 _shelx_res_file ; TITL 3BRC-3 in P-1 (RT) shelx.res created by SHELXL-2018/3 at 09:13:20 on 02-Jul-2018 CELL 0.71073 5.9255 7.5867 14.1427 89.774 82.671 87.712 ZERR 2.00 0.0006 0.0008 0.0015 0.002 0.002 0.002 LATT 1 SFAC C H O F BR UNIT 30 20 2 2 2 MERG 2 OMIT -4.00 52.00 OMIT -1 1 5 OMIT 1 3 1 OMIT -3 2 6 OMIT 0 4 3 OMIT 2 5 4 OMIT -1 2 3 OMIT -2 2 8 OMIT 1 5 0 OMIT 2 5 3 OMIT -1 1 1 OMIT -3 2 5 OMIT 5 4 3 OMIT 6 2 3 FMAP 2 1 60 PLAN 3 SIZE 0.258 0.278 0.295 ACTA BOND $H CONF L.S. 13 WGHT 0.048100 0.498400 FVAR 0.65578 BR1 5 1.292855 0.375410 0.081935 11.00000 0.06513 0.09317 = 0.04431 0.01381 0.00298 0.00443 F1 4 0.239425 -0.024542 0.912274 11.00000 0.07799 0.11669 = 0.05726 0.01719 0.01403 -0.02098 O1 3 1.224621 0.275799 0.467001 11.00000 0.04314 0.09160 = 0.04856 0.00868 -0.00761 -0.00615 C1 1 0.749416 0.423435 0.349913 11.00000 0.03765 0.05070 = 0.05591 -0.00405 -0.00085 -0.00218 AFIX 43 H1A 2 0.639101 0.432526 0.402871 11.00000 -1.20000 AFIX 0 C2 1 0.702017 0.486348 0.262105 11.00000 0.04054 0.05508 = 0.07193 0.00503 -0.01568 0.00468 AFIX 43 H2A 2 0.560236 0.540073 0.257032 11.00000 -1.20000 AFIX 0 C3 1 0.860215 0.470852 0.182615 11.00000 0.05023 0.05476 = 0.05640 0.01387 -0.01621 -0.00413 AFIX 43 H3A 2 0.825976 0.511138 0.123703 11.00000 -1.20000 AFIX 0 C4 1 1.071953 0.393959 0.191953 11.00000 0.04257 0.04704 = 0.04164 0.00431 -0.00232 -0.00253 C5 1 1.128013 0.332014 0.278291 11.00000 0.03589 0.04212 = 0.04440 0.00283 -0.00488 -0.00143 AFIX 43 H5A 2 1.271938 0.281871 0.283008 11.00000 -1.20000 AFIX 0 C6 1 0.963974 0.346305 0.358301 11.00000 0.03677 0.03973 = 0.04424 -0.00027 -0.00524 -0.00620 C7 1 1.025905 0.282098 0.452170 11.00000 0.04348 0.04899 = 0.04398 -0.00134 -0.00594 -0.00729 C8 1 0.839931 0.225426 0.523673 11.00000 0.04374 0.05696 = 0.04743 0.00107 -0.00666 -0.00932 AFIX 43 H8A 2 0.697720 0.207874 0.504874 11.00000 -1.20000 AFIX 0 C9 1 0.869652 0.198738 0.614104 11.00000 0.03978 0.04410 = 0.04682 0.00034 -0.00481 -0.00081 AFIX 43 H9A 2 1.012966 0.220989 0.630447 11.00000 -1.20000 AFIX 0 C10 1 0.701298 0.138034 0.691028 11.00000 0.04176 0.03418 = 0.04450 0.00092 -0.00616 0.00275 C11 1 0.743396 0.154232 0.784997 11.00000 0.04604 0.04964 = 0.04947 0.00320 -0.01167 -0.00085 AFIX 43 H11A 2 0.878507 0.202032 0.797670 11.00000 -1.20000 AFIX 0 C12 1 0.588763 0.100820 0.859837 11.00000 0.06519 0.07113 = 0.03967 0.00446 -0.00850 -0.00304 AFIX 43 H12A 2 0.617731 0.112494 0.922560 11.00000 -1.20000 AFIX 0 C13 1 0.392299 0.030449 0.839448 11.00000 0.05301 0.05986 = 0.04897 0.01072 0.00497 0.00059 C14 1 0.344520 0.007974 0.748248 11.00000 0.04250 0.04762 = 0.05972 0.00225 -0.00492 -0.00547 AFIX 43 H14A 2 0.211180 -0.044035 0.736707 11.00000 -1.20000 AFIX 0 C15 1 0.498085 0.064005 0.673833 11.00000 0.04776 0.04700 = 0.04236 -0.00077 -0.00708 -0.00225 AFIX 43 H15A 2 0.466180 0.052442 0.611505 11.00000 -1.20000 AFIX 0 HKLF 4 REM 3BRC-3 in P-1 (RT) REM wR2 = 0.1046, GooF = S = 1.097, Restrained GooF = 1.097 for all data REM R1 = 0.0384 for 2101 Fo > 4sig(Fo) and 0.0455 for all 2442 data REM 163 parameters refined using 0 restraints END WGHT 0.0481 0.4984 REM Highest difference peak 0.758, deepest hole -0.397, 1-sigma level 0.090 Q1 1 1.1727 0.3161 0.0788 11.00000 0.05 0.76 Q2 1 1.2860 0.3935 0.1462 11.00000 0.05 0.54 Q3 1 1.2186 0.4707 0.0922 11.00000 0.05 0.48 ; _shelx_res_checksum 26944 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy Br Br1 1.29286(6) 0.37541(6) 0.08193(2) 0.06864(18) Uani d 1 F F1 0.2394(4) -0.0245(4) 0.91227(16) 0.0855(7) Uani d 1 O O1 1.2246(4) 0.2758(4) 0.46700(17) 0.0609(6) Uani d 1 C C1 0.7494(5) 0.4234(4) 0.3499(2) 0.0485(7) Uani d 1 H H1A 0.639101 0.432526 0.402871 0.058 Uiso calc 1 C C2 0.7020(5) 0.4863(5) 0.2621(3) 0.0553(8) Uani d 1 H H2A 0.560236 0.540073 0.257032 0.066 Uiso calc 1 C C3 0.8602(5) 0.4709(4) 0.1826(2) 0.0530(8) Uani d 1 H H3A 0.825976 0.511138 0.123703 0.064 Uiso calc 1 C C4 1.0720(5) 0.3940(4) 0.1920(2) 0.0440(6) Uani d 1 C C5 1.1280(5) 0.3320(4) 0.2783(2) 0.0408(6) Uani d 1 H H5A 1.271938 0.281871 0.283008 0.049 Uiso calc 1 C C6 0.9640(5) 0.3463(4) 0.3583(2) 0.0401(6) Uani d 1 C C7 1.0259(5) 0.2821(4) 0.4522(2) 0.0453(7) Uani d 1 C C8 0.8399(5) 0.2254(4) 0.5237(2) 0.0491(7) Uani d 1 H H8A 0.697720 0.207874 0.504874 0.059 Uiso calc 1 C C9 0.8697(5) 0.1987(4) 0.6141(2) 0.0437(6) Uani d 1 H H9A 1.012966 0.220989 0.630447 0.052 Uiso calc 1 C C10 0.7013(5) 0.1380(4) 0.6910(2) 0.0402(6) Uani d 1 C C11 0.7434(5) 0.1542(4) 0.7850(2) 0.0479(7) Uani d 1 H H11A 0.878507 0.202032 0.797670 0.058 Uiso calc 1 C C12 0.5888(6) 0.1008(5) 0.8598(2) 0.0585(8) Uani d 1 H H12A 0.617731 0.112494 0.922560 0.070 Uiso calc 1 C C13 0.3923(6) 0.0304(5) 0.8394(2) 0.0550(8) Uani d 1 C C14 0.3445(5) 0.0080(4) 0.7482(2) 0.0500(7) Uani d 1 H H14A 0.211180 -0.044035 0.736707 0.060 Uiso calc 1 C C15 0.4981(5) 0.0640(4) 0.6738(2) 0.0456(7) Uani d 1 H H15A 0.466180 0.052442 0.611505 0.055 Uiso calc 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br1 0.0651(3) 0.0932(3) 0.0443(2) 0.00443(19) 0.00298(15) 0.01381(18) F1 0.0780(15) 0.117(2) 0.0573(13) -0.0210(14) 0.0140(11) 0.0172(13) O1 0.0431(12) 0.0916(19) 0.0486(13) -0.0062(12) -0.0076(9) 0.0087(12) C1 0.0376(14) 0.0507(18) 0.0559(18) -0.0022(13) -0.0009(13) -0.0040(14) C2 0.0405(15) 0.0551(19) 0.072(2) 0.0047(14) -0.0157(15) 0.0050(16) C3 0.0502(17) 0.0548(19) 0.0564(19) -0.0041(14) -0.0162(14) 0.0139(15) C4 0.0426(14) 0.0470(16) 0.0416(15) -0.0025(13) -0.0023(12) 0.0043(12) C5 0.0359(13) 0.0421(15) 0.0444(15) -0.0014(12) -0.0049(11) 0.0028(12) C6 0.0368(13) 0.0397(15) 0.0442(15) -0.0062(11) -0.0052(11) -0.0003(12) C7 0.0435(15) 0.0490(17) 0.0440(15) -0.0073(13) -0.0059(12) -0.0013(13) C8 0.0437(15) 0.0570(19) 0.0474(17) -0.0093(14) -0.0067(13) 0.0011(14) C9 0.0398(14) 0.0441(16) 0.0468(16) -0.0008(12) -0.0048(12) 0.0003(13) C10 0.0418(14) 0.0342(14) 0.0445(15) 0.0027(11) -0.0062(12) 0.0009(12) C11 0.0460(16) 0.0496(17) 0.0495(17) -0.0009(13) -0.0117(13) 0.0032(13) C12 0.065(2) 0.071(2) 0.0397(16) -0.0030(17) -0.0085(14) 0.0045(15) C13 0.0530(18) 0.060(2) 0.0490(18) 0.0006(15) 0.0050(14) 0.0107(15) C14 0.0425(15) 0.0476(17) 0.0597(19) -0.0055(13) -0.0049(13) 0.0022(14) C15 0.0478(16) 0.0470(17) 0.0424(15) -0.0023(13) -0.0071(12) -0.0008(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 C2 C1 C6 119.6(3) C2 C1 H1A 120.2 C6 C1 H1A 120.2 C3 C2 C1 121.2(3) C3 C2 H2A 119.4 C1 C2 H2A 119.4 C2 C3 C4 118.6(3) C2 C3 H3A 120.7 C4 C3 H3A 120.7 C5 C4 C3 122.2(3) C5 C4 Br1 119.3(2) C3 C4 Br1 118.5(2) C4 C5 C6 118.6(3) C4 C5 H5A 120.7 C6 C5 H5A 120.7 C5 C6 C1 119.8(3) C5 C6 C7 118.6(3) C1 C6 C7 121.5(3) O1 C7 C8 122.3(3) O1 C7 C6 120.2(3) C8 C7 C6 117.5(2) C9 C8 C7 121.9(3) C9 C8 H8A 119.1 C7 C8 H8A 119.1 C8 C9 C10 127.1(3) C8 C9 H9A 116.5 C10 C9 H9A 116.5 C11 C10 C15 118.2(3) C11 C10 C9 119.2(3) C15 C10 C9 122.5(3) C12 C11 C10 121.3(3) C12 C11 H11A 119.3 C10 C11 H11A 119.3 C13 C12 C11 118.3(3) C13 C12 H12A 120.9 C11 C12 H12A 120.9 F1 C13 C12 119.0(3) F1 C13 C14 118.2(3) C12 C13 C14 122.8(3) C13 C14 C15 118.6(3) C13 C14 H14A 120.7 C15 C14 H14A 120.7 C14 C15 C10 120.7(3) C14 C15 H15A 119.6 C10 C15 H15A 119.6 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 C4 1.903(3) F1 C13 1.358(4) O1 C7 1.221(4) C1 C2 1.387(5) C1 C6 1.397(4) C1 H1A 0.9300 C2 C3 1.371(5) C2 H2A 0.9300 C3 C4 1.384(4) C3 H3A 0.9300 C4 C5 1.382(4) C5 C6 1.396(4) C5 H5A 0.9300 C6 C7 1.496(4) C7 C8 1.474(4) C8 C9 1.327(4) C8 H8A 0.9300 C9 C10 1.465(4) C9 H9A 0.9300 C10 C11 1.390(4) C10 C15 1.398(4) C11 C12 1.379(5) C11 H11A 0.9300 C12 C13 1.364(5) C12 H12A 0.9300 C13 C14 1.368(5) C14 C15 1.378(4) C14 H14A 0.9300 C15 H15A 0.9300 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C9 H9A O1 . 0.93 2.53 2.840(4) 100 no C2 H2A Cg2 2_666 0.93 2.93 3.571(4) 127 yes C5 H5A Cg2 2_756 0.93 2.98 3.642(3) 129 yes C14 H14A Cg1 2_656 0.93 2.90 3.590(3) 132 yes 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 C6 C1 C2 C3 1.5(5) C1 C2 C3 C4 -1.4(5) C2 C3 C4 C5 0.3(5) C2 C3 C4 Br1 -179.2(3) C3 C4 C5 C6 0.7(5) Br1 C4 C5 C6 -179.9(2) C4 C5 C6 C1 -0.6(4) C4 C5 C6 C7 -179.0(3) C2 C1 C6 C5 -0.5(4) C2 C1 C6 C7 177.9(3) C5 C6 C7 O1 25.1(4) C1 C6 C7 O1 -153.3(3) C5 C6 C7 C8 -154.0(3) C1 C6 C7 C8 27.6(4) O1 C7 C8 C9 14.0(5) C6 C7 C8 C9 -166.9(3) C7 C8 C9 C10 -178.2(3) C8 C9 C10 C11 -165.8(3) C8 C9 C10 C15 14.1(5) C15 C10 C11 C12 -0.7(5) C9 C10 C11 C12 179.2(3) C10 C11 C12 C13 0.3(5) C11 C12 C13 F1 179.3(3) C11 C12 C13 C14 1.2(6) F1 C13 C14 C15 179.7(3) C12 C13 C14 C15 -2.1(5) C13 C14 C15 C10 1.7(5) C11 C10 C15 C14 -0.3(5) C9 C10 C15 C14 179.8(3) _cod_database_fobs_code 2242806