data_t086 _audit_creation_date 2020-07-15 _audit_creation_method ; Olex2 1.3-alpha (compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132) ; _shelx_SHELXL_version_number '2018/3' loop_ _audit_author_name _audit_author_email _audit_author_address 'Uhlstein, L.' lisa.uhlstein@chemie.uni-regensburg.de ; University of Regensburg Faculty of Chemistry and Pharmacy Universitaetsstr. 31 Regensburg 93053 Germany ; 'Stempfhuber, S.' sabine.stempfhuber@ur.de ; University of Regensburg Faculty of Chemistry and Pharmacy Universitaetsstr. 31 Regensburg 93053 Germany ; _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C20 H15 Br O5' _chemical_formula_sum 'C20 H15 Br O5' _chemical_formula_weight 415.23 _chemical_melting_point ? _chemical_oxdiff_formula 'C20 H15 Br O5' _chemical_oxdiff_usercomment Uhlstein_Reiser_LU-065 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' _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. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' 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' _cell_length_a 7.79240(10) _cell_length_b 11.7162(2) _cell_length_c 19.1249(3) _cell_angle_alpha 90 _cell_angle_beta 95.530(2) _cell_angle_gamma 90 _cell_volume 1737.93(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 12514 _cell_measurement_temperature 123.01(10) _cell_measurement_theta_max 72.6580 _cell_measurement_theta_min 4.3630 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 3.482 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.692 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.21a (Rigaku Oxford Diffraction, 2019) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.587 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description irregular _exptl_crystal_F_000 840 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -3 -5 -4 0.0787 -2 -4 10 0.0597 2 2 11 0.0603 0 -1 12 0.0525 1 7 -2 0.0607 1 -6 6 0.0498 -3 3 -8 0.0491 3 -2 8 0.0756 0 -7 4 0.0573 0 0 -12 0.0161 0 -6 -8 0.0267 1 6 7 0.0627 -2 5 9 0.0931 5 3 -1 0.1001 _exptl_crystal_size_max 0.236 _exptl_crystal_size_mid 0.132 _exptl_crystal_size_min 0.076 loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -3.3082 -4.9574 -3.9516 -0.0078 0.0288 0.9996 -1.6376 -4.0081 10.0986 0.2729 -0.9194 0.2834 1.9277 1.8217 10.5794 0.1946 -0.6578 -0.7276 0.1014 -1.3954 12.1237 0.2758 -0.9305 -0.2412 1.3560 7.2873 -1.5227 0.2701 0.5674 -0.7779 1.4224 -6.0736 6.2423 -0.4249 -0.8918 0.1556 -3.2335 2.5752 -7.7716 0.3861 0.8098 0.4418 3.3796 -2.0650 7.7648 -0.3712 -0.7785 -0.5062 0.0058 -7.1714 4.1097 -0.3707 -0.7783 0.5068 -0.3707 -0.1331 -12.2366 -0.3484 0.8406 0.4147 0.3569 -5.6337 -8.3361 -0.7104 0.1703 0.6829 0.8548 5.8634 7.3806 0.5256 -0.1260 -0.8413 -1.7227 4.9422 8.8022 0.8690 -0.2083 -0.4489 4.7341 2.6740 -1.2238 -0.5177 0.1241 -0.8465 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0461 _diffrn_reflns_av_unetI/netI 0.0263 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 23376 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.612 _diffrn_reflns_theta_min 4.431 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 123.01(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3546 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _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 -26.00 39.00 1.00 1.50 -- -41.23 19.00 -90.00 65 2 \w -114.00 -13.00 1.00 1.50 -- -41.23 -57.00-120.00 101 3 \w -116.00 -17.00 1.00 1.50 -- -41.23 -37.00 120.00 99 4 \w -42.00 33.00 1.00 1.50 -- -41.23 37.00 60.00 75 5 \w -39.00 26.00 1.00 1.50 -- 41.23 -19.00 150.00 65 6 \w 75.00 158.00 1.00 6.00 -- 104.58 65.00 112.00 83 7 \w 31.00 113.00 1.00 6.00 -- 104.58-125.00 -60.00 82 8 \w 82.00 158.00 1.00 6.00 -- 104.58 77.00 60.00 76 9 \w 75.00 158.00 1.00 6.00 -- 104.58 61.00-150.00 83 10 \w 82.00 158.00 1.00 6.00 -- 104.58 77.00 30.00 76 11 \w 82.00 158.00 1.00 6.00 -- 104.58 77.00 150.00 76 12 \w 76.00 158.00 1.00 6.00 -- 104.58 125.00 150.00 82 13 \w 76.00 158.00 1.00 6.00 -- 104.58 30.00 -90.00 82 14 \w 31.00 113.00 1.00 6.00 -- 104.58-125.00 120.00 82 15 \w 32.00 71.00 1.00 6.00 -- 104.58 -61.00 -30.00 39 16 \w 32.00 71.00 1.00 6.00 -- 104.58 -61.00-150.00 39 17 \w 28.00 106.00 1.00 6.00 -- 104.58 -77.00 -60.00 78 18 \w -114.00 -13.00 1.00 1.50 -- -41.23 -57.00 60.00 101 19 \w -114.00 -11.00 1.00 1.50 -- -41.23 -65.00 -23.00 103 20 \w -26.00 39.00 1.00 1.50 -- -41.23 19.00 150.00 65 21 \w 6.00 97.00 1.00 1.50 -- 41.23-125.00-150.00 91 22 \w -33.00 42.00 1.00 1.50 -- 41.23 -37.00 -90.00 75 23 \w 32.00 71.00 1.00 6.00 -- 104.58 -61.00 90.00 39 24 \w 75.00 158.00 1.00 6.00 -- 104.58 61.00 150.00 83 25 \w 75.00 158.00 1.00 6.00 -- 104.58 61.00 -30.00 83 26 \w 28.00 106.00 1.00 6.00 -- 104.58 -77.00 150.00 78 27 \w 75.00 158.00 1.00 6.00 -- 104.58 61.00 0.00 83 28 \w 75.00 158.00 1.00 6.00 -- 104.58 61.00 -60.00 83 29 \w 75.00 158.00 1.00 6.00 -- 104.58 61.00 -90.00 83 30 \w 75.00 100.00 1.00 6.00 -- 104.58 61.00 30.00 25 31 \w 32.00 71.00 1.00 6.00 -- 104.58 -61.00 150.00 39 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.1405679000 _diffrn_orient_matrix_UB_12 0.0698943000 _diffrn_orient_matrix_UB_13 0.0319695000 _diffrn_orient_matrix_UB_21 -0.0306033000 _diffrn_orient_matrix_UB_22 0.0692328000 _diffrn_orient_matrix_UB_23 -0.0685235000 _diffrn_orient_matrix_UB_31 -0.1369551000 _diffrn_orient_matrix_UB_32 -0.0872837000 _diffrn_orient_matrix_UB_33 -0.0287919000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3136 _reflns_number_total 3442 _reflns_odcompleteness_completeness 99.97 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 1.3-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.700 _refine_diff_density_min -0.975 _refine_diff_density_rms 0.060 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 237 _refine_ls_number_reflns 3442 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0338 _refine_ls_R_factor_gt 0.0301 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+1.3702P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0721 _refine_ls_wR_factor_ref 0.0750 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C1(H1), C6(H6), C5(H5) 2.b Aromatic/amide H refined with riding coordinates: C12(H12), C9(H9), C13(H13), C16(H16), C14(H14), C15(H15) 2.c Idealised Me refined as rotating group: C20(H20A,H20B,H20C), C18(H18A,H18B,H18C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 0.90956(4) 0.36986(2) 0.78645(2) 0.03850(9) Uani 1 1 d . . . . . O5 O 0.41570(16) 0.53688(11) 0.68957(7) 0.0203(3) Uani 1 1 d . . . . . O3 O 0.58202(17) 0.57573(12) 0.56433(7) 0.0233(3) Uani 1 1 d . . . . . O2 O 0.86113(19) 0.59932(13) 0.59982(10) 0.0363(4) Uani 1 1 d . . . . . O4 O 0.28772(19) 0.40868(17) 0.61461(11) 0.0475(5) Uani 1 1 d . . . . . O1 O 0.4651(3) 0.23347(14) 0.71489(10) 0.0473(5) Uani 1 1 d . . . . . C17 C 0.7321(2) 0.54335(15) 0.59655(9) 0.0169(4) Uani 1 1 d . . . . . C7 C 0.8643(2) 0.26423(15) 0.57830(10) 0.0168(3) Uani 1 1 d . . . . . C2 C 0.7251(2) 0.42791(15) 0.62893(9) 0.0161(3) Uani 1 1 d . . . . . C12 C 0.9131(2) 0.25754(16) 0.51191(10) 0.0177(4) Uani 1 1 d . . . . . H12 H 0.973153 0.317145 0.493333 0.021 Uiso 1 1 calc R U . . . C1 C 0.8904(2) 0.35917(15) 0.63254(10) 0.0179(4) Uani 1 1 d . . . . . H1 H 0.992817 0.405834 0.627373 0.021 Uiso 1 1 calc R U . . . C11 C 0.8705(2) 0.15762(16) 0.47142(10) 0.0184(4) Uani 1 1 d . . . . . C10 C 0.7763(2) 0.06804(16) 0.50039(10) 0.0201(4) Uani 1 1 d . . . . . C8 C 0.7758(2) 0.17329(16) 0.60825(10) 0.0202(4) Uani 1 1 d . . . . . C9 C 0.7306(3) 0.07760(16) 0.57053(10) 0.0227(4) Uani 1 1 d . . . . . H9 H 0.670608 0.019126 0.590307 0.027 Uiso 1 1 calc R U . . . C3 C 0.5835(2) 0.38502(16) 0.65410(10) 0.0205(4) Uani 1 1 d . . . . . C13 C 0.7338(3) -0.02975(17) 0.45885(11) 0.0259(4) Uani 1 1 d . . . . . H13 H 0.671035 -0.088404 0.476986 0.031 Uiso 1 1 calc R U . . . C6 C 0.9074(3) 0.28441(17) 0.69849(10) 0.0261(4) Uani 1 1 d . . . . . H6 H 1.014272 0.240145 0.699258 0.031 Uiso 1 1 calc R U . . . C19 C 0.4120(2) 0.44412(17) 0.64940(11) 0.0245(4) Uani 1 1 d . . . . . C16 C 0.9215(2) 0.14426(17) 0.40261(10) 0.0231(4) Uani 1 1 d . . . . . H16 H 0.984833 0.201558 0.383328 0.028 Uiso 1 1 calc R U . . . C14 C 0.7837(3) -0.03941(18) 0.39248(11) 0.0284(4) Uani 1 1 d . . . . . H14 H 0.754446 -0.104221 0.365878 0.034 Uiso 1 1 calc R U . . . C5 C 0.7538(3) 0.20293(16) 0.68451(10) 0.0272(4) Uani 1 1 d . . . . . H5 H 0.761294 0.136154 0.715514 0.033 Uiso 1 1 calc R U . . . C15 C 0.8787(3) 0.04821(19) 0.36445(10) 0.0277(4) Uani 1 1 d . . . . . H15 H 0.912932 0.040807 0.319406 0.033 Uiso 1 1 calc R U . . . C20 C 0.2559(3) 0.6013(2) 0.68458(12) 0.0311(5) Uani 1 1 d . . . . . H20A H 0.212052 0.608702 0.636133 0.047 Uiso 1 1 calc R U . . . H20B H 0.276959 0.675766 0.704547 0.047 Uiso 1 1 calc R U . . . H20C H 0.172852 0.562087 0.709766 0.047 Uiso 1 1 calc R U . . . C4 C 0.5877(3) 0.26998(17) 0.68754(11) 0.0276(5) Uani 1 1 d . . . . . C18 C 0.5781(3) 0.68966(18) 0.53484(11) 0.0295(5) Uani 1 1 d . . . . . H18A H 0.651002 0.692608 0.497192 0.044 Uiso 1 1 calc R U . . . H18B H 0.618536 0.743356 0.570612 0.044 Uiso 1 1 calc R U . . . H18C H 0.462040 0.708535 0.517181 0.044 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 0.06106(18) 0.03307(14) 0.02078(13) -0.00613(8) 0.00091(10) 0.00818(11) O5 0.0169(6) 0.0218(7) 0.0228(6) -0.0059(5) 0.0050(5) 0.0023(5) O3 0.0189(6) 0.0271(7) 0.0241(7) 0.0064(6) 0.0026(5) 0.0019(5) O2 0.0227(7) 0.0251(8) 0.0600(11) 0.0142(7) -0.0021(7) -0.0091(6) O4 0.0146(7) 0.0572(11) 0.0718(13) -0.0432(10) 0.0105(8) -0.0067(7) O1 0.0612(11) 0.0283(8) 0.0605(12) -0.0056(8) 0.0473(10) -0.0143(8) C17 0.0160(8) 0.0168(8) 0.0185(8) -0.0017(7) 0.0056(7) 0.0012(7) C7 0.0138(8) 0.0150(8) 0.0221(9) 0.0006(7) 0.0037(7) 0.0039(6) C2 0.0161(8) 0.0147(8) 0.0184(8) -0.0031(6) 0.0057(7) 0.0001(7) C12 0.0134(8) 0.0178(9) 0.0226(9) 0.0029(7) 0.0056(7) 0.0026(7) C1 0.0145(8) 0.0184(9) 0.0216(9) -0.0011(7) 0.0060(7) 0.0024(7) C11 0.0158(8) 0.0200(9) 0.0196(9) 0.0006(7) 0.0024(7) 0.0062(7) C10 0.0208(9) 0.0163(9) 0.0232(9) 0.0006(7) 0.0025(7) 0.0049(7) C8 0.0260(9) 0.0157(9) 0.0201(9) 0.0028(7) 0.0081(7) 0.0049(7) C9 0.0297(10) 0.0147(9) 0.0251(10) 0.0048(7) 0.0087(8) 0.0013(7) C3 0.0194(9) 0.0185(9) 0.0255(9) -0.0063(7) 0.0113(7) -0.0035(7) C13 0.0294(10) 0.0183(9) 0.0299(10) 0.0004(8) 0.0030(8) 0.0014(8) C6 0.0366(11) 0.0228(10) 0.0191(9) -0.0031(7) 0.0025(8) 0.0088(8) C19 0.0180(9) 0.0254(10) 0.0322(10) -0.0094(8) 0.0136(8) -0.0049(8) C16 0.0215(9) 0.0262(10) 0.0221(9) 0.0019(7) 0.0044(8) 0.0039(8) C14 0.0314(11) 0.0244(10) 0.0284(11) -0.0079(8) -0.0020(9) 0.0049(8) C5 0.0477(13) 0.0150(9) 0.0207(10) 0.0030(7) 0.0123(9) 0.0015(8) C15 0.0295(10) 0.0346(11) 0.0191(9) -0.0038(8) 0.0030(8) 0.0070(9) C20 0.0196(10) 0.0355(12) 0.0380(12) -0.0131(9) 0.0024(9) 0.0078(9) C4 0.0382(11) 0.0204(10) 0.0276(10) -0.0058(8) 0.0201(9) -0.0076(8) C18 0.0372(11) 0.0280(11) 0.0237(10) 0.0079(8) 0.0051(9) 0.0121(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C6 1.9564(19) . ? O5 C19 1.330(2) . ? O5 C20 1.452(2) . ? O3 C17 1.324(2) . ? O3 C18 1.448(2) . ? O2 C17 1.197(2) . ? O4 C19 1.195(3) . ? O1 C4 1.211(3) . ? C17 C2 1.491(2) . ? C7 C12 1.362(3) . ? C7 C1 1.521(2) . ? C7 C8 1.420(3) . ? C2 C1 1.516(2) . ? C2 C3 1.343(3) . ? C12 H12 0.9300 . ? C12 C11 1.425(3) . ? C1 H1 0.9800 . ? C1 C6 1.531(3) . ? C11 C10 1.423(3) . ? C11 C16 1.420(3) . ? C10 C9 1.425(3) . ? C10 C13 1.415(3) . ? C8 C9 1.361(3) . ? C8 C5 1.525(3) . ? C9 H9 0.9300 . ? C3 C19 1.501(3) . ? C3 C4 1.491(3) . ? C13 H13 0.9300 . ? C13 C14 1.367(3) . ? C6 H6 0.9800 . ? C6 C5 1.534(3) . ? C16 H16 0.9300 . ? C16 C15 1.365(3) . ? C14 H14 0.9300 . ? C14 C15 1.402(3) . ? C5 H5 0.9800 . ? C5 C4 1.520(3) . ? C15 H15 0.9300 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? 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 C19 O5 C20 114.59(16) . . ? C17 O3 C18 115.48(16) . . ? O3 C17 C2 112.79(15) . . ? O2 C17 O3 124.56(17) . . ? O2 C17 C2 122.66(17) . . ? C12 C7 C1 130.29(17) . . ? C12 C7 C8 121.53(17) . . ? C8 C7 C1 108.17(15) . . ? C17 C2 C1 115.85(15) . . ? C3 C2 C17 123.56(16) . . ? C3 C2 C1 120.59(17) . . ? C7 C12 H12 120.6 . . ? C7 C12 C11 118.84(17) . . ? C11 C12 H12 120.6 . . ? C7 C1 H1 113.3 . . ? C7 C1 C6 97.97(14) . . ? C2 C1 C7 107.47(15) . . ? C2 C1 H1 113.3 . . ? C2 C1 C6 110.31(15) . . ? C6 C1 H1 113.3 . . ? C10 C11 C12 119.74(16) . . ? C16 C11 C12 121.53(17) . . ? C16 C11 C10 118.73(17) . . ? C11 C10 C9 119.57(17) . . ? C13 C10 C11 118.68(17) . . ? C13 C10 C9 121.74(18) . . ? C7 C8 C5 108.60(16) . . ? C9 C8 C7 121.02(17) . . ? C9 C8 C5 130.33(17) . . ? C10 C9 H9 120.4 . . ? C8 C9 C10 119.23(17) . . ? C8 C9 H9 120.4 . . ? C2 C3 C19 124.31(18) . . ? C2 C3 C4 120.51(18) . . ? C4 C3 C19 115.16(16) . . ? C10 C13 H13 119.5 . . ? C14 C13 C10 121.09(19) . . ? C14 C13 H13 119.5 . . ? Br1 C6 H6 108.7 . . ? C1 C6 Br1 114.12(13) . . ? C1 C6 H6 108.7 . . ? C1 C6 C5 102.04(16) . . ? C5 C6 Br1 114.21(14) . . ? C5 C6 H6 108.7 . . ? O5 C19 C3 111.89(17) . . ? O4 C19 O5 125.25(18) . . ? O4 C19 C3 122.84(18) . . ? C11 C16 H16 119.6 . . ? C15 C16 C11 120.70(19) . . ? C15 C16 H16 119.6 . . ? C13 C14 H14 119.9 . . ? C13 C14 C15 120.13(19) . . ? C15 C14 H14 119.9 . . ? C8 C5 C6 98.65(15) . . ? C8 C5 H5 113.0 . . ? C6 C5 H5 113.0 . . ? C4 C5 C8 109.20(17) . . ? C4 C5 C6 108.96(16) . . ? C4 C5 H5 113.0 . . ? C16 C15 C14 120.66(18) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? O5 C20 H20A 109.5 . . ? O5 C20 H20B 109.5 . . ? O5 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O1 C4 C3 121.3(2) . . ? O1 C4 C5 123.0(2) . . ? C3 C4 C5 115.73(16) . . ? O3 C18 H18A 109.5 . . ? O3 C18 H18B 109.5 . . ? O3 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? 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 Br1 C6 C5 C8 168.92(13) . . . . ? Br1 C6 C5 C4 55.09(19) . . . . ? O3 C17 C2 C1 149.35(16) . . . . ? O3 C17 C2 C3 -30.9(2) . . . . ? O2 C17 C2 C1 -30.5(3) . . . . ? O2 C17 C2 C3 149.2(2) . . . . ? C17 C2 C1 C7 -107.43(17) . . . . ? C17 C2 C1 C6 146.81(16) . . . . ? C17 C2 C3 C19 3.6(3) . . . . ? C17 C2 C3 C4 -178.34(17) . . . . ? C7 C12 C11 C10 0.9(3) . . . . ? C7 C12 C11 C16 -178.35(17) . . . . ? C7 C1 C6 Br1 -171.27(13) . . . . ? C7 C1 C6 C5 -47.57(16) . . . . ? C7 C8 C9 C10 1.3(3) . . . . ? C7 C8 C5 C6 -25.5(2) . . . . ? C7 C8 C5 C4 88.16(19) . . . . ? C2 C1 C6 Br1 -59.24(19) . . . . ? C2 C1 C6 C5 64.46(18) . . . . ? C2 C3 C19 O5 -68.4(3) . . . . ? C2 C3 C19 O4 113.3(3) . . . . ? C2 C3 C4 O1 174.7(2) . . . . ? C2 C3 C4 C5 -5.5(3) . . . . ? C12 C7 C1 C2 98.4(2) . . . . ? C12 C7 C1 C6 -147.3(2) . . . . ? C12 C7 C8 C9 -2.5(3) . . . . ? C12 C7 C8 C5 175.19(17) . . . . ? C12 C11 C10 C9 -2.1(3) . . . . ? C12 C11 C10 C13 179.29(17) . . . . ? C12 C11 C16 C15 -179.63(18) . . . . ? C1 C7 C12 C11 -179.49(17) . . . . ? C1 C7 C8 C9 178.14(17) . . . . ? C1 C7 C8 C5 -4.1(2) . . . . ? C1 C2 C3 C19 -176.65(17) . . . . ? C1 C2 C3 C4 1.4(3) . . . . ? C1 C6 C5 C8 45.28(17) . . . . ? C1 C6 C5 C4 -68.55(18) . . . . ? C11 C10 C9 C8 1.0(3) . . . . ? C11 C10 C13 C14 0.8(3) . . . . ? C11 C16 C15 C14 -0.1(3) . . . . ? C10 C11 C16 C15 1.1(3) . . . . ? C10 C13 C14 C15 0.1(3) . . . . ? C8 C7 C12 C11 1.4(3) . . . . ? C8 C7 C1 C2 -82.36(18) . . . . ? C8 C7 C1 C6 31.95(18) . . . . ? C8 C5 C4 O1 113.8(2) . . . . ? C8 C5 C4 C3 -65.9(2) . . . . ? C9 C10 C13 C14 -177.73(19) . . . . ? C9 C8 C5 C6 152.0(2) . . . . ? C9 C8 C5 C4 -94.4(2) . . . . ? C3 C2 C1 C7 72.8(2) . . . . ? C3 C2 C1 C6 -32.9(2) . . . . ? C13 C10 C9 C8 179.53(19) . . . . ? C13 C14 C15 C16 -0.5(3) . . . . ? C6 C5 C4 O1 -139.4(2) . . . . ? C6 C5 C4 C3 40.8(2) . . . . ? C19 C3 C4 O1 -7.1(3) . . . . ? C19 C3 C4 C5 172.66(17) . . . . ? C16 C11 C10 C9 177.18(17) . . . . ? C16 C11 C10 C13 -1.4(3) . . . . ? C5 C8 C9 C10 -175.9(2) . . . . ? C20 O5 C19 O4 -4.8(3) . . . . ? C20 O5 C19 C3 176.97(17) . . . . ? C4 C3 C19 O5 113.46(19) . . . . ? C4 C3 C19 O4 -64.9(3) . . . . ? C18 O3 C17 O2 -3.2(3) . . . . ? C18 O3 C17 C2 176.97(15) . . . . ? _shelx_res_file ; TITL t086_a.res in P2(1)/n t086.res created by SHELXL-2018/3 at 10:57:27 on 15-Jul-2020 REM Old TITL T086 in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.170, Rweak 0.095, Alpha 0.030 REM 1.020 for 183 systematic absences, Orientation as input REM Formula found by SHELXT: C20 O5 Br CELL 1.54184 7.7924 11.7162 19.1249 90 95.53 90 ZERR 4 0.0001 0.0002 0.0003 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Br O UNIT 80 60 4 20 L.S. 10 PLAN 5 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.029600 1.370200 FVAR 0.52881 BR1 3 0.909557 0.369862 0.786453 11.00000 0.06106 0.03307 = 0.02078 -0.00613 0.00091 0.00818 O5 4 0.415701 0.536882 0.689573 11.00000 0.01691 0.02183 = 0.02277 -0.00587 0.00502 0.00232 O3 4 0.582024 0.575731 0.564331 11.00000 0.01886 0.02708 = 0.02406 0.00638 0.00264 0.00185 O2 4 0.861126 0.599319 0.599820 11.00000 0.02274 0.02509 = 0.06002 0.01419 -0.00214 -0.00909 O4 4 0.287720 0.408681 0.614611 11.00000 0.01459 0.05722 = 0.07181 -0.04316 0.01049 -0.00669 O1 4 0.465059 0.233465 0.714890 11.00000 0.06117 0.02833 = 0.06046 -0.00564 0.04729 -0.01435 C17 1 0.732080 0.543349 0.596555 11.00000 0.01603 0.01683 = 0.01851 -0.00174 0.00560 0.00123 C7 1 0.864326 0.264230 0.578301 11.00000 0.01384 0.01500 = 0.02206 0.00059 0.00367 0.00388 C2 1 0.725059 0.427906 0.628929 11.00000 0.01609 0.01472 = 0.01843 -0.00310 0.00574 0.00013 C12 1 0.913100 0.257541 0.511909 11.00000 0.01344 0.01779 = 0.02263 0.00292 0.00563 0.00256 AFIX 43 H12 2 0.973153 0.317145 0.493333 11.00000 -1.20000 AFIX 0 C1 1 0.890435 0.359167 0.632542 11.00000 0.01454 0.01841 = 0.02158 -0.00111 0.00597 0.00240 AFIX 13 H1 2 0.992817 0.405834 0.627373 11.00000 -1.20000 AFIX 0 C11 1 0.870500 0.157621 0.471419 11.00000 0.01575 0.01996 = 0.01956 0.00063 0.00240 0.00624 C10 1 0.776264 0.068041 0.500386 11.00000 0.02081 0.01632 = 0.02318 0.00063 0.00251 0.00492 C8 1 0.775802 0.173294 0.608251 11.00000 0.02603 0.01572 = 0.02011 0.00284 0.00805 0.00494 C9 1 0.730597 0.077596 0.570533 11.00000 0.02966 0.01468 = 0.02505 0.00484 0.00874 0.00128 AFIX 43 H9 2 0.670608 0.019126 0.590307 11.00000 -1.20000 AFIX 0 C3 1 0.583549 0.385016 0.654103 11.00000 0.01935 0.01851 = 0.02547 -0.00625 0.01131 -0.00349 C13 1 0.733839 -0.029745 0.458847 11.00000 0.02941 0.01831 = 0.02987 0.00036 0.00299 0.00141 AFIX 43 H13 2 0.671035 -0.088404 0.476986 11.00000 -1.20000 AFIX 0 C6 1 0.907398 0.284412 0.698486 11.00000 0.03656 0.02279 = 0.01906 -0.00314 0.00254 0.00879 AFIX 13 H6 2 1.014272 0.240145 0.699258 11.00000 -1.20000 AFIX 0 C19 1 0.411957 0.444124 0.649404 11.00000 0.01801 0.02545 = 0.03222 -0.00945 0.01364 -0.00486 C16 1 0.921544 0.144262 0.402611 11.00000 0.02146 0.02618 = 0.02208 0.00192 0.00442 0.00388 AFIX 43 H16 2 0.984833 0.201558 0.383328 11.00000 -1.20000 AFIX 0 C14 1 0.783659 -0.039412 0.392480 11.00000 0.03137 0.02440 = 0.02837 -0.00786 -0.00199 0.00490 AFIX 43 H14 2 0.754446 -0.104221 0.365878 11.00000 -1.20000 AFIX 0 C5 1 0.753765 0.202933 0.684513 11.00000 0.04771 0.01496 = 0.02067 0.00296 0.01227 0.00154 AFIX 13 H5 2 0.761294 0.136154 0.715514 11.00000 -1.20000 AFIX 0 C15 1 0.878720 0.048209 0.364448 11.00000 0.02947 0.03462 = 0.01914 -0.00383 0.00297 0.00699 AFIX 43 H15 2 0.912932 0.040807 0.319406 11.00000 -1.20000 AFIX 0 C20 1 0.255855 0.601316 0.684582 11.00000 0.01965 0.03550 = 0.03801 -0.01313 0.00238 0.00781 AFIX 137 H20A 2 0.212052 0.608702 0.636133 11.00000 -1.50000 H20B 2 0.276959 0.675766 0.704547 11.00000 -1.50000 H20C 2 0.172852 0.562087 0.709766 11.00000 -1.50000 AFIX 0 C4 1 0.587663 0.269976 0.687538 11.00000 0.03823 0.02038 = 0.02763 -0.00576 0.02011 -0.00762 C18 1 0.578067 0.689659 0.534844 11.00000 0.03716 0.02800 = 0.02374 0.00794 0.00510 0.01211 AFIX 137 H18A 2 0.651002 0.692608 0.497192 11.00000 -1.50000 H18B 2 0.618536 0.743356 0.570612 11.00000 -1.50000 H18C 2 0.462040 0.708535 0.517181 11.00000 -1.50000 AFIX 0 HKLF 4 REM t086_a.res in P2(1)/n REM wR2 = 0.0750, GooF = S = 1.053, Restrained GooF = 1.053 for all data REM R1 = 0.0301 for 3136 Fo > 4sig(Fo) and 0.0338 for all 3442 data REM 237 parameters refined using 0 restraints END WGHT 0.0296 1.3702 REM Highest difference peak 0.700, deepest hole -0.975, 1-sigma level 0.060 Q1 1 0.8056 0.3641 0.7874 11.00000 0.05 0.70 Q2 1 0.9136 0.3338 0.6668 11.00000 0.05 0.30 Q3 1 0.8034 0.3979 0.6346 11.00000 0.05 0.30 Q4 1 0.8791 0.3149 0.6053 11.00000 0.05 0.28 Q5 1 0.6642 0.4146 0.6548 11.00000 0.05 0.28 ; _shelx_res_checksum 12206 _shelx_hkl_file ; 0 -14 0 7.14 2.42 0 -14 -1 148.44 11.68 0 -14 1 142.71 12.27 0 -14 -2 21.70 4.89 0 -14 2 21.16 4.65 0 -14 -3 112.59 10.46 0 -14 3 108.02 10.48 0 -14 -4 21.72 4.58 0 -14 4 24.57 4.78 0 -14 5 1.53 1.12 0 -13 0 -3.79 4.20 0 -13 0 -1.66 1.99 0 -13 -1 -0.94 2.61 0 -13 1 0.68 1.56 0 -13 -1 -0.29 2.27 0 -13 1 2.09 4.02 0 -13 -2 31.06 7.53 0 -13 2 25.43 7.11 0 -13 -2 20.22 5.02 0 -13 3 31.40 5.16 0 -13 -3 33.61 7.82 0 -13 3 34.42 7.80 0 -13 -3 31.06 6.13 0 -13 4 7.56 2.19 0 -13 -4 3.45 1.81 0 -13 4 6.28 3.32 0 -13 5 -1.09 0.93 0 -13 5 0.58 0.47 0 -13 6 133.88 10.40 0 -13 -6 138.37 15.20 0 -13 6 132.62 13.63 0 -13 7 22.03 3.96 0 -13 -7 25.66 6.26 0 -13 7 27.08 5.65 0 -13 8 217.88 12.03 0 -13 -8 214.23 17.52 0 -13 8 203.89 14.20 0 -13 9 11.34 2.45 0 -13 -9 8.85 2.71 0 -13 9 9.72 2.30 0 -13 -10 142.63 12.04 0 -13 10 122.39 7.66 0 -12 0 333.12 17.60 0 -12 0 335.08 27.87 0 -12 0 331.63 26.89 0 -12 1 393.53 19.63 0 -12 -1 400.10 18.33 0 -12 1 357.67 28.74 0 -12 -1 374.43 29.98 0 -12 -1 361.70 27.28 0 -12 1 385.06 29.19 0 -12 2 781.87 28.81 0 -12 -2 751.72 38.13 0 -12 2 780.30 41.90 0 -12 2 782.33 41.58 0 -12 -2 730.41 41.98 0 -12 -3 29.85 7.89 0 -12 3 30.43 7.94 0 -12 -3 26.40 8.41 0 -12 3 39.12 6.44 0 -12 -3 29.93 6.56 0 -12 3 29.18 7.71 0 -12 3 34.70 6.15 0 -12 -4 37.61 9.01 0 -12 -4 27.59 8.01 0 -12 4 36.24 6.19 0 -12 4 32.80 8.44 0 -12 -4 23.32 6.04 0 -12 4 22.55 4.73 0 -12 -5 3.08 1.35 0 -12 -5 7.51 3.43 0 -12 5 -1.94 2.78 0 -12 5 -0.06 3.90 0 -12 5 -1.00 1.73 0 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4.76 3.13 0 3 -11 5.23 0.49 0 3 -11 2.07 1.38 0 3 12 102.45 20.78 0 3 -12 107.20 23.94 0 3 -12 113.43 11.84 0 3 -12 112.81 11.48 0 3 13 -0.77 2.55 0 3 -13 1.12 1.92 0 3 -13 -6.55 2.43 0 3 -13 2.33 9.07 0 3 13 -1.75 8.67 0 3 -13 0.73 2.07 0 3 14 0.98 1.22 0 3 -14 3.18 0.47 0 3 -14 -1.54 1.33 0 3 -14 4.27 5.06 0 3 -14 0.48 2.20 0 3 14 -4.95 11.21 0 3 14 7.52 4.45 0 3 15 0.24 1.62 0 3 15 17.19 7.53 0 3 -15 1.93 3.64 0 3 15 2.73 9.77 0 3 -15 7.16 3.97 0 3 -15 -2.60 2.73 0 3 16 216.14 18.36 0 3 -16 208.44 19.11 0 3 -16 219.35 21.15 0 3 17 236.18 19.28 0 3 -17 240.67 20.76 0 3 -17 241.95 22.54 0 3 18 36.97 6.99 0 3 -18 54.53 10.14 0 3 -18 43.71 9.22 0 3 19 340.78 22.66 0 3 -19 356.19 24.12 0 3 -19 359.98 26.11 0 3 20 77.53 10.05 0 3 -20 77.56 10.35 0 3 -20 77.45 11.22 0 3 21 188.66 16.87 0 3 -21 200.13 16.04 0 3 21 195.46 14.18 0 3 -21 206.91 15.23 0 3 22 6.59 1.99 0 3 -22 10.32 2.62 0 3 -22 14.20 3.60 0 3 22 11.82 2.92 0 4 0 2503.40 75.52 0 4 -1 235.83 25.23 0 4 1 223.96 21.15 0 4 -2 1118.94 55.92 0 4 2 1062.58 32.44 0 4 2 1072.12 42.23 0 4 3 223.88 17.66 0 4 -3 226.44 25.80 0 4 3 208.54 9.66 0 4 -3 214.10 20.26 0 4 -4 42.51 10.61 0 4 4 38.85 6.26 0 4 4 29.17 8.91 0 4 -4 49.75 9.84 0 4 -5 1323.43 67.56 0 4 5 1338.27 58.30 0 4 5 1303.64 31.32 0 4 -5 1391.07 61.78 0 4 6 250.74 26.65 0 4 -6 244.24 29.53 0 4 -6 293.39 31.35 0 4 -7 173.74 24.77 0 4 7 159.91 20.98 0 4 -7 168.74 25.64 0 4 -8 189.53 26.25 0 4 8 184.85 24.25 0 4 -8 199.75 29.15 0 4 9 1355.36 68.88 0 4 -9 1378.77 72.60 0 4 -9 1378.62 82.49 0 4 10 148.14 23.17 0 4 -10 143.99 23.58 0 4 -10 158.54 29.59 0 4 -11 1.26 2.33 0 4 11 -0.77 5.02 0 4 12 894.58 62.18 0 4 -12 922.18 57.50 0 4 -12 905.53 73.62 0 4 -12 838.16 34.96 0 4 -12 893.82 35.26 0 4 -13 13.81 4.54 0 4 -13 6.46 2.42 0 4 13 9.56 3.67 0 4 -13 14.35 4.03 0 4 13 10.31 2.49 0 4 14 748.25 29.56 0 4 -14 738.99 36.79 0 4 -14 806.57 30.24 0 4 -14 848.67 73.70 0 4 -14 779.00 36.06 0 4 14 800.54 70.49 0 4 14 776.07 59.06 0 4 15 2.43 2.54 0 4 15 20.47 8.88 0 4 15 23.35 11.38 0 4 -15 1.89 1.02 0 4 -15 -0.14 1.78 0 4 -16 745.60 40.01 0 4 -16 782.97 38.00 0 4 16 779.65 32.70 0 4 -17 12.97 5.02 0 4 -17 14.24 5.27 0 4 17 12.81 3.79 0 4 -18 310.06 24.98 0 4 -18 307.55 23.25 0 4 18 307.26 20.05 0 4 -19 2.44 2.95 0 4 19 2.42 1.51 0 4 -19 4.53 2.22 0 4 -20 21.76 5.94 0 4 20 25.20 4.80 0 4 -20 25.18 5.87 0 4 20 30.58 7.46 0 4 -21 40.09 7.03 0 4 21 33.96 6.59 0 4 21 44.42 5.70 0 4 -21 38.40 6.23 0 4 22 63.38 7.71 0 4 -22 64.66 6.92 0 5 0 -1.78 4.93 0 5 -1 185.76 23.26 0 5 1 225.89 23.87 0 5 2 838.10 32.50 0 5 2 848.68 43.79 0 5 -2 819.06 52.81 0 5 3 320.67 25.24 0 5 -3 337.07 35.83 0 5 4 376.68 24.56 0 5 -4 386.22 39.14 0 5 5 2555.79 89.45 0 5 5 2685.82 54.76 0 5 -5 2578.51 103.56 0 5 -5 2795.22 90.40 0 5 6 2794.43 96.70 0 5 -6 2820.29 109.78 0 5 -6 3108.81 101.51 0 5 -7 987.80 65.60 0 5 7 919.00 57.43 0 5 -7 1024.35 63.19 0 5 8 1061.78 63.07 0 5 -8 1063.20 68.37 0 5 -8 1095.44 69.23 0 5 -9 241.08 33.39 0 5 9 266.72 31.42 0 5 -9 262.01 36.31 0 5 -10 988.27 71.50 0 5 -10 981.64 34.49 0 5 10 963.95 62.77 0 5 -10 934.28 64.77 0 5 -10 947.74 33.67 0 5 -11 29.13 11.62 0 5 -11 30.38 6.79 0 5 -11 29.66 12.06 0 5 11 25.53 5.18 0 5 -11 39.03 7.74 0 5 -12 -1.81 0.60 0 5 -12 2.10 1.90 0 5 -13 107.91 24.90 0 5 -13 103.24 13.57 0 5 13 121.32 23.69 0 5 -13 107.88 13.46 0 5 -14 33.16 11.87 0 5 14 24.66 11.30 0 5 -14 31.56 8.17 0 5 -14 24.77 6.88 0 5 -15 62.35 10.66 0 5 -15 66.36 11.79 0 5 -16 191.91 20.62 0 5 -16 193.66 19.10 0 5 16 195.56 14.53 0 5 -17 204.49 21.01 0 5 -17 185.67 18.36 0 5 17 140.01 12.10 0 5 -18 364.28 26.47 0 5 18 368.54 18.87 0 5 -18 345.67 24.16 0 5 -19 62.48 10.45 0 5 -19 70.05 10.19 0 5 19 72.94 11.57 0 5 -20 325.63 20.87 0 5 -20 319.01 19.64 0 5 20 320.56 21.79 0 5 -21 73.92 8.41 0 5 -21 70.12 8.13 0 5 21 74.72 9.05 0 5 -22 245.63 11.63 0 5 22 246.58 13.61 0 6 0 1433.12 69.53 0 6 1 3005.72 95.49 0 6 -1 3122.51 108.11 0 6 2 52.79 11.12 0 6 -2 63.27 17.57 0 6 3 371.67 30.32 0 6 -3 360.41 39.39 0 6 -4 162.88 27.94 0 6 4 164.41 18.06 0 6 -5 718.84 57.82 0 6 5 729.98 52.28 0 6 -6 15.48 9.92 0 6 6 11.37 2.70 0 6 7 28.81 8.89 0 6 -7 3.79 9.70 0 6 8 -0.47 8.64 0 6 -8 1.18 3.32 0 6 -9 275.03 38.12 0 6 9 291.08 34.99 0 6 -9 268.06 18.32 0 6 -9 331.25 40.23 0 6 -10 2.11 2.47 0 6 -10 5.55 6.58 0 6 -10 -1.13 2.98 0 6 -10 2.88 5.31 0 6 -11 950.23 39.84 0 6 -11 1060.32 74.23 0 6 11 974.95 66.90 0 6 -11 896.01 37.29 0 6 -11 1014.85 73.70 0 6 -12 212.54 19.54 0 6 12 213.47 31.35 0 6 -12 244.16 34.84 0 6 -12 207.49 18.74 0 6 -12 203.45 33.11 0 6 -13 459.27 30.16 0 6 13 501.69 45.13 0 6 -13 444.14 47.09 0 6 -13 414.55 27.67 0 6 -14 185.22 18.69 0 6 -14 190.11 19.81 0 6 -15 306.04 24.11 0 6 -15 305.73 25.72 0 6 -16 245.03 21.34 0 6 -16 249.29 22.88 0 6 17 630.88 34.13 0 6 -17 638.50 35.82 0 6 -17 615.25 32.87 0 6 -18 -0.94 3.19 0 6 -18 -0.73 1.32 0 6 18 3.34 1.62 0 6 -19 27.16 6.04 0 6 -19 24.40 5.27 0 6 19 28.10 6.46 0 6 -20 -1.37 2.44 0 6 -20 6.20 3.15 0 6 20 8.24 3.22 0 6 -21 2.20 1.80 0 6 21 1.27 0.44 0 7 0 1.39 4.57 0 7 1 754.96 51.73 0 7 -1 719.34 55.15 0 7 2 6.08 7.39 0 7 -2 12.19 7.56 0 7 -3 447.03 47.48 0 7 3 509.19 37.72 0 7 -4 24.27 4.42 0 7 4 14.92 8.62 0 7 5 254.28 32.83 0 7 -5 274.72 38.55 0 7 6 13.62 7.62 0 7 -6 32.41 13.65 0 7 -7 1420.11 41.68 0 7 -7 1479.49 91.74 0 7 7 1465.53 80.57 0 7 -8 466.08 25.52 0 7 -8 488.54 51.96 0 7 8 569.89 51.46 0 7 -9 413.73 24.80 0 7 -9 426.63 49.27 0 7 9 443.22 44.86 0 7 -10 68.59 10.97 0 7 -10 57.61 9.45 0 7 10 59.72 13.49 0 7 -10 79.37 21.20 0 7 -11 74.04 12.08 0 7 -11 87.95 12.43 0 7 -11 75.22 19.37 0 7 11 112.89 21.23 0 7 -12 33.62 7.78 0 7 -12 23.68 5.88 0 7 -13 46.72 9.20 0 7 -13 47.03 9.90 0 7 14 4.75 3.81 0 7 -14 -1.74 2.99 0 7 -14 2.72 2.59 0 7 15 -0.33 1.22 0 7 -15 4.09 3.75 0 7 -15 3.10 1.20 0 7 -16 108.19 14.79 0 7 -16 101.84 13.02 0 7 16 94.63 12.57 0 7 -17 343.36 24.72 0 7 -17 343.77 23.45 0 7 17 328.04 23.02 0 7 -18 116.03 13.31 0 7 -18 118.38 12.71 0 7 18 116.80 12.84 0 7 -19 213.79 15.72 0 7 -19 207.71 14.85 0 7 19 206.94 15.37 0 7 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1.89 -7 -7 8 85.73 9.43 7 -7 -8 107.19 13.77 7 -7 -8 98.17 15.10 -7 -7 7 8.86 2.77 7 -7 -7 5.24 3.48 7 -7 -7 9.55 5.31 -7 -7 6 43.84 6.88 7 -7 -6 41.95 8.06 7 -7 -6 55.61 12.38 -7 -7 5 20.02 4.45 7 -7 -5 13.99 3.90 7 -7 -5 11.30 5.37 -7 -7 4 -3.85 2.76 7 -7 -4 1.13 1.39 7 -7 -4 -3.15 2.51 7 -7 -3 61.97 12.59 -7 -7 3 59.46 7.96 -7 -7 3 68.13 6.91 7 -7 -3 68.92 11.70 7 -7 -2 4.67 4.02 -7 -7 2 0.27 0.85 -7 -7 2 1.82 1.53 7 -7 -2 3.12 4.19 -7 -7 1 -0.50 1.76 -7 -7 1 -0.17 1.56 7 -7 -1 3.65 3.66 7 -7 0 240.50 22.66 7 -7 0 259.40 19.07 -7 -7 0 250.11 15.47 -7 -7 0 261.38 14.73 7 -7 1 44.20 8.17 -7 -7 -1 41.45 5.53 -7 -7 -1 58.19 7.31 7 -7 1 36.53 8.43 7 -7 2 3.35 1.66 -7 -7 -2 6.55 1.84 7 -7 3 94.05 11.33 7 -7 3 101.47 12.16 7 -7 4 29.48 6.00 -7 -7 -4 45.50 7.86 7 -7 4 38.34 5.98 7 -7 5 35.57 6.48 -7 -7 -5 31.27 6.28 7 -7 6 46.65 7.68 -7 -7 -6 54.81 8.54 7 -7 7 -0.64 0.88 -7 -7 -7 2.92 0.85 7 -7 8 66.25 7.64 -7 -7 -8 63.35 8.26 7 -7 9 5.33 1.60 -7 -7 -9 11.30 2.98 -7 -6 14 144.79 9.08 7 -6 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3 12 -0.61 0.93 8 3 -12 -2.81 2.77 8 3 -12 -5.17 4.51 -8 3 11 22.76 5.06 8 3 -11 25.50 6.35 -8 3 11 18.53 4.01 -8 3 10 -0.03 1.45 -8 3 10 -0.19 0.91 8 3 -10 2.27 3.77 -8 3 10 2.07 1.68 -8 3 9 3.82 1.61 -8 3 9 4.06 2.21 8 3 -9 4.50 2.30 -8 3 9 2.61 1.53 -8 3 8 -4.01 0.90 -8 3 8 -1.29 2.41 8 3 -8 -0.14 1.59 -8 3 8 1.85 2.54 -8 3 7 11.00 3.62 -8 3 7 8.41 2.12 -8 3 6 189.45 16.79 -8 3 6 195.48 15.93 -8 3 6 209.33 18.05 -8 3 5 11.03 4.71 -8 3 5 15.43 4.38 -8 3 5 10.43 4.75 -8 3 5 12.18 3.51 -8 3 4 -3.27 2.73 -8 3 4 -0.13 2.13 -8 3 4 -6.64 4.16 -8 3 4 1.48 2.24 -8 3 3 99.88 12.85 -8 3 3 88.49 10.80 -8 3 3 91.95 13.15 -8 3 3 92.55 11.97 8 3 -2 6.90 2.81 -8 3 2 7.62 3.42 -8 3 2 4.24 3.29 -8 3 2 2.67 3.49 -8 3 1 26.07 6.47 -8 3 1 29.54 7.81 -8 3 1 25.54 6.35 -8 3 0 107.75 12.41 -8 3 0 119.72 15.74 -8 3 0 127.55 14.11 -8 3 -1 14.21 4.66 -8 3 -1 16.31 4.98 -8 3 -2 33.05 6.61 -8 3 -2 45.61 9.48 -8 3 -3 4.71 3.07 -8 3 -4 0.74 2.36 -8 3 -5 36.03 7.11 -8 3 -6 6.25 3.27 -8 3 -7 -3.25 2.37 -8 3 -8 1.83 0.99 8 4 -13 39.68 6.71 8 4 -13 34.53 6.46 8 4 -12 8.51 4.16 -8 4 12 0.13 1.41 8 4 -11 21.01 5.26 -8 4 11 25.84 4.82 -8 4 11 26.30 5.33 -8 4 10 6.43 3.25 -8 4 10 6.07 2.32 8 4 -10 5.93 3.33 -8 4 10 2.29 1.19 -8 4 9 5.87 3.19 -8 4 9 2.59 1.04 8 4 -9 3.29 2.71 -8 4 9 2.33 0.40 -8 4 8 18.09 4.18 -8 4 8 18.86 4.77 8 4 -8 7.16 1.74 -8 4 8 24.85 4.76 -8 4 7 37.69 7.34 -8 4 7 31.62 6.23 8 4 -7 43.14 7.39 -8 4 7 32.35 5.54 -8 4 6 36.44 7.38 -8 4 6 32.84 5.93 -8 4 6 30.81 6.24 -8 4 5 76.75 10.85 -8 4 5 73.61 8.86 -8 4 5 73.32 11.07 -8 4 5 80.88 11.24 -8 4 4 49.95 8.66 -8 4 4 56.22 8.04 -8 4 4 46.02 9.02 -8 4 4 55.00 9.11 -8 4 3 -0.86 1.20 -8 4 3 -0.41 0.97 -8 4 3 -1.03 1.52 -8 4 2 15.37 5.13 -8 4 2 10.83 3.08 -8 4 2 9.38 3.90 -8 4 1 22.87 4.72 -8 4 1 19.43 6.65 -8 4 1 22.41 6.34 -8 4 0 1.44 0.91 -8 4 0 2.73 1.53 -8 4 0 -0.02 2.33 -8 4 -1 10.52 3.49 -8 4 -1 9.94 4.96 -8 4 -2 32.62 7.59 -8 4 -3 37.07 8.01 -8 4 -4 34.11 7.22 -8 4 -5 217.77 16.90 -8 4 -6 244.02 16.53 -8 4 -7 47.77 6.40 -8 5 12 177.25 11.15 8 5 -11 37.51 6.40 -8 5 11 29.16 4.65 -8 5 11 29.09 5.09 8 5 -10 23.66 5.05 -8 5 10 15.03 3.83 -8 5 10 17.20 4.46 8 5 -9 -0.54 2.35 -8 5 9 3.02 1.18 -8 5 9 2.46 2.82 -8 5 8 -0.69 1.26 -8 5 8 3.26 2.51 -8 5 7 14.88 3.94 -8 5 7 16.88 4.40 -8 5 6 5.99 2.97 -8 5 6 -2.68 2.87 -8 5 5 107.63 12.26 -8 5 5 101.61 12.47 -8 5 5 103.46 11.60 -8 5 4 -1.32 2.28 -8 5 4 -0.18 0.73 -8 5 4 2.43 0.98 -8 5 3 15.36 4.85 -8 5 3 19.17 5.84 -8 5 2 192.22 11.78 -8 5 2 188.92 18.31 -8 5 2 217.51 17.16 -8 5 1 45.23 8.59 -8 5 1 33.61 5.14 -8 5 1 39.11 6.92 -8 5 0 53.74 9.47 -8 5 0 50.99 8.07 -8 5 -1 1.81 0.38 -8 5 -2 96.99 12.30 -8 5 -3 8.88 3.49 -8 5 -4 30.53 6.24 -8 5 -5 15.84 4.44 -8 5 -6 155.10 11.34 -8 6 10 42.63 5.89 -8 6 10 37.78 5.43 -8 6 9 59.75 7.40 -8 6 9 56.68 6.96 -8 6 8 -0.87 1.12 -8 6 8 1.17 0.91 -8 6 7 47.71 6.87 -8 6 7 55.78 7.96 -8 6 6 12.75 4.04 -8 6 6 11.42 3.32 -8 6 5 31.09 6.13 -8 6 5 34.18 6.65 -8 6 5 27.34 5.88 -8 6 4 40.00 7.28 -8 6 4 43.61 7.21 -8 6 3 34.46 7.22 -8 6 3 35.30 6.35 -8 6 2 40.72 8.11 -8 6 2 35.84 6.33 -8 6 1 2.34 2.10 -8 6 1 6.43 2.89 -8 6 0 0.57 0.93 -8 6 -1 44.89 7.62 -8 6 -2 25.49 6.11 -8 6 -3 30.60 5.96 -8 6 -4 -0.18 1.14 -8 6 -5 11.87 2.47 -8 7 8 33.95 4.77 -8 7 7 4.08 1.82 -8 7 6 -0.61 1.31 -8 7 5 12.29 3.64 -8 7 5 7.62 2.41 -8 7 4 5.62 2.39 -8 7 4 1.84 1.39 -8 7 3 21.67 5.34 -8 7 3 24.28 4.70 -8 7 2 1.66 0.33 -8 7 2 4.01 1.93 -8 7 1 65.48 8.91 -8 7 0 4.37 2.13 -8 7 -1 19.87 4.56 -8 7 -2 18.25 4.23 -8 7 -3 6.31 2.88 -8 8 3 4.89 2.29 -8 8 2 2.94 2.24 -8 8 1 82.09 8.00 -8 8 0 8.09 2.61 -9 -5 4 4.50 1.93 -9 -5 3 10.66 2.40 -9 -5 2 1.96 0.93 -9 -5 1 33.70 4.10 9 -4 -7 72.37 9.48 9 -4 -6 88.52 10.88 -9 -4 6 80.41 6.66 9 -4 -5 -0.02 2.41 9 -4 -5 -4.20 2.09 -9 -4 5 0.83 1.57 9 -4 -4 4.53 2.50 9 -4 -4 5.47 1.26 -9 -4 4 6.68 1.71 9 -4 -3 7.83 2.51 9 -4 -3 9.25 2.89 -9 -4 3 4.91 1.63 9 -4 -2 1.86 1.22 9 -4 -2 0.87 1.47 -9 -4 2 2.50 1.04 9 -4 -1 72.27 9.56 -9 -4 1 52.93 5.85 9 -4 0 3.83 1.34 -9 -4 0 5.20 1.32 -9 -4 -1 46.73 5.33 9 -4 1 55.41 6.46 -9 -4 -2 0.05 0.74 9 -4 2 -1.96 1.50 -9 -4 -3 46.55 4.50 9 -4 3 56.64 5.98 9 -3 -9 7.48 3.35 9 -3 -8 101.06 12.16 9 -3 -7 4.40 2.88 -9 -3 7 0.81 0.85 9 -3 -6 12.28 3.28 -9 -3 6 17.60 3.33 9 -3 -5 106.30 12.68 9 -3 -5 122.46 13.29 -9 -3 5 106.88 8.57 9 -3 -4 32.23 6.69 9 -3 -4 33.03 6.98 -9 -3 4 21.74 4.14 9 -3 -3 36.32 6.47 9 -3 -3 43.15 8.06 -9 -3 3 37.91 5.39 9 -3 -2 3.68 1.47 -9 -3 2 4.58 2.09 9 -3 -1 -1.80 1.36 9 -3 -1 -3.17 2.58 -9 -3 1 -0.62 1.09 9 -3 0 16.66 4.04 9 -3 0 17.24 4.23 -9 -3 0 16.52 3.60 9 -3 1 30.61 5.30 9 -3 1 38.54 7.13 -9 -3 -1 25.58 4.21 9 -3 2 34.19 5.63 9 -3 2 40.68 7.12 -9 -3 -2 26.01 4.01 -9 -3 -3 3.39 1.86 9 -3 3 -1.04 1.80 9 -3 4 2.17 0.55 -9 -2 9 -2.24 1.19 9 -2 -9 -2.01 2.57 -9 -2 8 27.10 4.44 9 -2 -8 25.32 6.24 9 -2 -7 2.59 0.70 -9 -2 7 2.84 1.30 -9 -2 7 1.77 0.52 9 -2 -7 2.28 2.00 -9 -2 6 0.97 0.91 -9 -2 6 0.33 0.69 9 -2 -6 1.39 0.94 9 -2 -5 39.86 8.32 -9 -2 5 25.68 4.34 -9 -2 5 26.83 5.02 9 -2 -5 36.99 7.71 9 -2 -4 12.83 4.20 -9 -2 4 9.21 2.74 -9 -2 4 10.45 3.09 9 -2 -4 11.96 4.83 9 -2 -3 11.78 3.70 -9 -2 3 15.89 3.19 -9 -2 3 16.50 3.80 9 -2 -3 16.84 4.70 9 -2 -2 32.64 7.44 -9 -2 2 27.39 4.84 -9 -2 2 28.30 5.10 9 -2 -2 26.15 5.62 9 -2 -1 68.76 7.88 9 -2 -1 97.70 12.74 -9 -2 1 92.34 9.32 -9 -2 1 98.43 9.04 -9 -2 0 39.90 5.80 -9 -2 0 43.67 6.33 9 -2 1 2.78 2.51 -9 -2 -1 1.94 1.43 9 -2 2 84.20 10.58 -9 -2 -2 55.98 6.52 9 -2 3 2.81 1.80 -9 -2 -3 1.82 0.39 9 -2 4 23.69 4.50 9 -2 5 0.25 0.17 -9 -1 10 207.34 11.94 9 -1 -10 239.30 18.25 -9 -1 9 33.35 5.11 9 -1 -9 42.68 7.95 9 -1 -8 16.52 4.38 -9 -1 8 17.41 4.15 9 -1 -8 24.49 6.77 -9 -1 7 57.85 7.41 9 -1 -7 77.09 11.77 9 -1 -7 70.88 10.27 9 -1 -6 7.29 3.57 -9 -1 6 6.33 1.83 -9 -1 6 3.44 1.71 9 -1 -6 12.41 5.08 -9 -1 5 -0.19 0.24 -9 -1 5 -1.05 2.68 9 -1 -5 3.55 3.51 -9 -1 4 118.61 9.20 -9 -1 4 129.01 11.88 9 -1 -4 127.89 14.80 9 -1 -4 139.39 16.25 9 -1 -3 0.83 2.79 -9 -1 3 2.69 1.18 -9 -1 3 1.89 1.54 9 -1 -3 3.15 1.58 -9 -1 2 39.71 6.57 -9 -1 2 39.25 5.68 9 -1 -2 34.12 7.52 9 -1 -2 43.07 7.10 9 -1 -1 27.02 6.46 -9 -1 1 26.45 5.49 -9 -1 1 32.49 6.58 -9 -1 1 25.62 4.64 9 -1 0 56.78 9.85 -9 -1 0 55.71 8.36 -9 -1 0 49.78 7.23 -9 -1 0 48.78 6.13 9 -1 1 1.08 2.89 -9 -1 -1 2.85 2.26 -9 -1 -1 3.37 1.61 -9 -1 -1 0.66 0.96 9 -1 2 15.49 4.67 -9 -1 -2 5.82 3.04 -9 -1 -2 9.28 2.70 -9 -1 -3 0.52 0.79 9 -1 3 -3.00 1.85 9 -1 4 3.09 0.83 9 -1 5 7.45 2.61 -9 0 10 4.46 1.74 9 0 -10 -3.64 3.01 -9 0 9 64.82 7.40 9 0 -9 64.26 10.31 -9 0 8 -3.12 2.59 9 0 -8 -6.35 3.78 -9 0 7 350.03 18.76 9 0 -7 430.33 28.71 -9 0 6 0.74 0.64 9 0 -6 2.64 1.46 -9 0 5 118.82 11.31 -9 0 5 118.76 7.17 -9 0 4 -0.74 0.71 -9 0 4 -2.41 1.86 9 0 -4 -0.80 2.59 -9 0 3 37.43 4.84 -9 0 3 47.00 7.27 9 0 -3 46.00 7.85 -9 0 2 0.82 0.73 -9 0 2 0.78 0.76 9 0 -1 36.72 8.74 -9 0 1 22.92 5.29 -9 0 1 27.16 5.96 -9 0 1 26.95 4.44 9 0 0 -1.97 2.67 -9 0 0 2.70 0.33 -9 0 0 3.36 2.26 -9 0 0 -0.20 1.08 9 0 1 19.73 5.34 -9 0 -1 13.57 3.79 -9 0 -1 15.09 4.47 -9 0 -1 9.11 2.59 -9 0 -2 2.46 1.51 9 0 2 14.54 4.69 -9 0 -3 178.00 14.04 9 0 3 197.63 13.95 -9 0 -4 4.63 2.07 -9 0 -5 19.09 4.27 -9 1 10 185.11 10.98 9 1 -10 234.64 18.60 -9 1 9 37.05 5.36 9 1 -9 34.60 7.74 -9 1 8 17.72 3.92 9 1 -8 18.06 5.53 -9 1 7 59.63 7.47 9 1 -7 68.88 10.84 -9 1 6 4.40 1.02 9 1 -6 3.88 2.65 -9 1 5 5.69 2.97 9 1 -5 -0.70 2.36 -9 1 4 113.43 11.24 9 1 -4 162.97 16.18 -9 1 3 4.71 2.77 9 1 -3 8.47 4.06 -9 1 2 44.88 7.43 -9 1 2 42.14 6.93 -9 1 2 32.69 3.89 -9 1 1 27.02 5.89 -9 1 1 24.15 5.26 -9 1 1 28.42 3.93 9 1 0 61.18 10.21 -9 1 0 53.15 8.20 -9 1 0 48.58 7.01 9 1 1 -1.73 2.13 -9 1 -1 -2.08 1.87 -9 1 -1 2.15 3.32 9 1 2 15.64 3.65 -9 1 -2 15.13 4.15 -9 1 -3 2.82 1.89 -9 1 -4 0.46 1.23 -9 1 -5 9.62 2.85 -9 2 9 1.58 1.15 9 2 -9 1.24 2.68 -9 2 8 27.26 4.47 9 2 -8 30.41 7.33 -9 2 7 5.47 2.13 9 2 -7 5.33 3.50 -9 2 6 0.89 1.32 9 2 -6 7.33 4.16 -9 2 5 26.82 5.01 9 2 -5 30.44 7.35 -9 2 4 9.30 2.82 9 2 -4 12.65 3.62 -9 2 3 17.53 4.19 9 2 -3 24.06 5.20 -9 2 2 28.19 5.76 -9 2 2 25.21 4.74 -9 2 1 82.85 10.09 -9 2 1 81.98 9.01 -9 2 0 48.75 7.69 -9 2 0 49.11 6.92 9 2 1 -3.16 2.31 -9 2 -1 1.70 2.65 -9 2 -2 69.76 9.01 -9 2 -3 -2.58 1.97 -9 2 -4 26.15 4.39 -9 2 -5 -1.64 1.45 9 3 -8 131.59 13.76 -9 3 7 3.08 1.88 9 3 -7 3.00 0.30 -9 3 6 16.73 3.24 9 3 -6 17.11 4.73 9 3 -5 130.24 12.72 -9 3 5 99.97 8.44 -9 3 4 18.03 3.63 9 3 -4 22.02 4.64 -9 3 3 33.34 5.70 -9 3 3 32.45 4.98 -9 3 2 -0.55 1.86 -9 3 2 4.90 2.00 -9 3 1 -4.49 2.46 -9 3 1 -0.59 1.12 -9 3 0 22.47 5.46 -9 3 -1 33.29 6.13 -9 3 -2 31.72 5.35 -9 3 -3 2.91 2.09 -9 3 -4 2.48 0.34 -9 4 6 79.04 7.49 -9 4 3 3.52 1.04 -9 4 2 0.48 1.55 -9 4 1 55.17 7.51 -9 4 0 2.06 1.04 -9 4 -1 53.55 7.02 -9 4 -2 -2.48 1.00 -9 4 -3 53.06 6.04 -9 5 2 1.87 1.50 -9 5 1 32.25 5.06 -9 5 0 0.94 1.20 0 0 0 0.00 0.00 TITL T086 in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 1.54184 7.792421 11.716201 19.124878 90.0000 95.5297 90.0000 ZERR 4.00 0.000142 0.000185 0.000292 0.0000 0.0016 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H O Br UNIT 80.00 60.00 20.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 56836 _olex2_date_sample_data_collection 2020-07-06 _olex2_date_sample_submission 2020-07-06 _olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems CryoStream 700' _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a MITIGEN holder with inert oil' _olex2_submission_original_sample_id LU-065 _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 - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 2.173 _oxdiff_exptl_absorpt_empirical_full_min 0.518