#============================================================================= data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 17 _journal_issue 2 _journal_year 2026 _journal_page_first 168 _journal_page_last 175 #============================================================================= data_ghj _audit_creation_date 2025-02-22 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2016/4' _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 'C8 H7 Br O3' _chemical_formula_sum 'C8 H7 Br O3' _chemical_formula_weight 231.05 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 '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/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 4.080(2) _cell_length_b 20.733(12) _cell_length_c 9.844(7) _cell_angle_alpha 90 _cell_angle_beta 98.14(2) _cell_angle_gamma 90 _cell_volume 824.3(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6305 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 24.95 _cell_measurement_theta_min 2.31 _shelx_estimated_absorpt_T_max 0.693 _shelx_estimated_absorpt_T_min 0.470 _exptl_absorpt_coefficient_mu 4.946 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.3900 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1186 before and 0.0812 after correction. The Ratio of minimum to maximum transmission is 0.5233. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear dark colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.862 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 456 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0564 _diffrn_reflns_av_unetI/netI 0.0239 _diffrn_reflns_Laue_measured_fraction_full 0.982 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 22160 _diffrn_reflns_point_group_measured_fraction_full 0.982 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 25.095 _diffrn_reflns_theta_max 25.095 _diffrn_reflns_theta_min 1.965 _diffrn_ambient_temperature 100.0 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1353 _reflns_number_total 1437 _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 'SAINT V8.40B (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.441 _refine_diff_density_min -0.589 _refine_diff_density_rms 0.067 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 111 _refine_ls_number_reflns 1437 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0289 _refine_ls_R_factor_gt 0.0270 _refine_ls_restrained_S_all 1.073 _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^)+(0.0375P)^2^+0.5865P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0706 _refine_ls_wR_factor_ref 0.0723 _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, All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C5(H5), C3(H3), C1(H1) 2.b Idealised Me refined as rotating group: C8(H8A,H8B,H8C) 2.c Idealised tetrahedral OH refined as rotating group: O2(H2) ; _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 0.32092(7) 0.53209(2) 0.72138(3) 0.05225(15) Uani 1 1 d . . . . . O1 O 0.1153(5) 0.32155(9) 0.38048(19) 0.0547(5) Uani 1 1 d . . . . . O2 O 0.7737(5) 0.25725(9) 0.68838(18) 0.0474(5) Uani 1 1 d . . . . . H2 H 0.886577 0.246163 0.762754 0.071 Uiso 1 1 calc GR . . . . O3 O 0.9970(5) 0.32603(9) 0.91253(17) 0.0453(4) Uani 1 1 d . . . . . C5 C 0.6826(6) 0.41993(12) 0.8198(2) 0.0364(5) Uani 1 1 d . . . . . H5 H 0.756904 0.445827 0.897702 0.044 Uiso 1 1 calc R . . . . C6 C 0.7871(6) 0.35718(11) 0.8137(2) 0.0336(5) Uani 1 1 d . . . . . C3 C 0.3511(6) 0.40950(12) 0.5967(2) 0.0369(5) Uani 1 1 d . . . . . H3 H 0.201269 0.427605 0.523992 0.044 Uiso 1 1 calc R . . . . C7 C 0.6766(6) 0.31903(11) 0.6973(2) 0.0335(5) Uani 1 1 d . . . . . C2 C 0.4587(6) 0.34561(12) 0.5896(2) 0.0351(5) Uani 1 1 d . . . . . C1 C 0.3371(7) 0.30569(12) 0.4704(2) 0.0419(6) Uani 1 1 d . . . . . H1 H 0.437625 0.264774 0.462677 0.050 Uiso 1 1 calc R . . . . C4 C 0.4654(6) 0.44535(12) 0.7101(2) 0.0368(5) Uani 1 1 d . . . . . C8 C 1.1105(7) 0.36034(14) 1.0359(2) 0.0473(6) Uani 1 1 d . . . . . H8A H 1.220874 0.400154 1.013637 0.071 Uiso 1 1 calc GR . . . . H8B H 1.267042 0.333413 1.095791 0.071 Uiso 1 1 calc GR . . . . H8C H 0.921467 0.371003 1.083054 0.071 Uiso 1 1 calc GR . . . . 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 0.0583(2) 0.0363(2) 0.0596(2) -0.00826(11) -0.00002(15) 0.00719(11) O1 0.0731(13) 0.0440(11) 0.0389(10) -0.0023(8) -0.0197(9) -0.0002(9) O2 0.0689(12) 0.0346(10) 0.0328(9) -0.0051(7) -0.0136(8) 0.0088(8) O3 0.0601(11) 0.0415(10) 0.0293(9) -0.0052(7) -0.0109(8) 0.0043(8) C5 0.0408(12) 0.0367(13) 0.0314(11) -0.0065(10) 0.0038(9) -0.0052(10) C6 0.0380(12) 0.0378(13) 0.0242(11) -0.0008(9) 0.0010(9) -0.0042(10) C3 0.0399(12) 0.0362(12) 0.0331(12) 0.0005(9) -0.0006(9) -0.0002(10) C7 0.0394(12) 0.0319(12) 0.0284(11) -0.0020(9) 0.0022(9) -0.0026(9) C2 0.0412(12) 0.0365(13) 0.0265(11) -0.0010(9) 0.0008(9) -0.0044(10) C1 0.0533(14) 0.0366(13) 0.0326(12) -0.0033(10) -0.0045(11) -0.0011(11) C4 0.0396(13) 0.0323(12) 0.0385(13) -0.0024(10) 0.0058(10) -0.0008(10) C8 0.0568(16) 0.0533(16) 0.0283(12) -0.0074(11) -0.0060(11) -0.0029(13) _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 C4 1.901(3) . ? O1 C1 1.218(3) . ? O2 H2 0.8400 . ? O2 C7 1.347(3) . ? O3 C6 1.364(3) . ? O3 C8 1.427(3) . ? C5 H5 0.9500 . ? C5 C6 1.373(4) . ? C5 C4 1.399(4) . ? C6 C7 1.412(3) . ? C3 H3 0.9500 . ? C3 C2 1.400(4) . ? C3 C4 1.367(3) . ? C7 C2 1.397(3) . ? C2 C1 1.464(3) . ? C1 H1 0.9500 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? 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 C7 O2 H2 109.5 . . ? C6 O3 C8 117.8(2) . . ? C6 C5 H5 120.3 . . ? C6 C5 C4 119.3(2) . . ? C4 C5 H5 120.3 . . ? O3 C6 C5 125.8(2) . . ? O3 C6 C7 114.2(2) . . ? C5 C6 C7 120.0(2) . . ? C2 C3 H3 120.6 . . ? C4 C3 H3 120.6 . . ? C4 C3 C2 118.8(2) . . ? O2 C7 C6 121.5(2) . . ? O2 C7 C2 119.1(2) . . ? C2 C7 C6 119.4(2) . . ? C3 C2 C1 120.1(2) . . ? C7 C2 C3 120.4(2) . . ? C7 C2 C1 119.5(2) . . ? O1 C1 C2 124.2(2) . . ? O1 C1 H1 117.9 . . ? C2 C1 H1 117.9 . . ? C5 C4 Br1 118.61(18) . . ? C3 C4 Br1 119.30(19) . . ? C3 C4 C5 122.1(2) . . ? O3 C8 H8A 109.5 . . ? O3 C8 H8B 109.5 . . ? O3 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? _shelx_res_file ; TITL ghj_a.res in P2(1)/c ghj.res created by SHELXL-2016/4 at 12:50:42 on 22-Feb-2025 REM Old TITL ghj in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.183, Rweak 0.006, Alpha 0.031, Orientation as input REM Formula found by SHELXT: C7 N2 O2 Br CELL 0.71073 4.0801 20.7325 9.8443 90 98.143 90 ZERR 4 0.0023 0.0123 0.0067 0 0.021 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Br O UNIT 32 28 4 12 L.S. 4 PLAN 5 SIZE 0.08 0.12 0.18 TEMP -173.15 BOND $H list 4 fmap 2 ACTA OMIT -1 0 2 OMIT -1 1 2 OMIT -1 2 2 OMIT 0 0 2 OMIT 0 2 2 OMIT 0 4 2 OMIT 1 1 1 OMIT -1 3 1 REM REM REM WGHT 0.037500 0.586500 FVAR 0.96674 BR1 3 0.320923 0.532089 0.721383 11.00000 0.05835 0.03632 = 0.05965 -0.00826 -0.00002 0.00719 O1 4 0.115279 0.321546 0.380476 11.00000 0.07306 0.04405 = 0.03892 -0.00229 -0.01971 -0.00018 O2 4 0.773652 0.257250 0.688380 11.00000 0.06886 0.03461 = 0.03285 -0.00515 -0.01361 0.00876 AFIX 147 H2 2 0.886577 0.246163 0.762754 11.00000 -1.50000 AFIX 0 O3 4 0.997015 0.326034 0.912530 11.00000 0.06007 0.04146 = 0.02934 -0.00515 -0.01094 0.00431 C5 1 0.682551 0.419933 0.819798 11.00000 0.04083 0.03667 = 0.03144 -0.00652 0.00380 -0.00522 AFIX 43 H5 2 0.756904 0.445827 0.897702 11.00000 -1.20000 AFIX 0 C6 1 0.787053 0.357183 0.813686 11.00000 0.03801 0.03778 = 0.02416 -0.00078 0.00096 -0.00416 C3 1 0.351063 0.409501 0.596676 11.00000 0.03993 0.03616 = 0.03305 0.00046 -0.00055 -0.00022 AFIX 43 H3 2 0.201269 0.427605 0.523992 11.00000 -1.20000 AFIX 0 C7 1 0.676577 0.319034 0.697304 11.00000 0.03938 0.03193 = 0.02840 -0.00197 0.00215 -0.00264 C2 1 0.458741 0.345608 0.589570 11.00000 0.04121 0.03648 = 0.02648 -0.00096 0.00079 -0.00436 C1 1 0.337084 0.305691 0.470392 11.00000 0.05332 0.03661 = 0.03257 -0.00329 -0.00454 -0.00107 AFIX 43 H1 2 0.437625 0.264774 0.462677 11.00000 -1.20000 AFIX 0 C4 1 0.465384 0.445346 0.710081 11.00000 0.03964 0.03225 = 0.03855 -0.00235 0.00580 -0.00079 C8 1 1.110484 0.360337 1.035914 11.00000 0.05680 0.05330 = 0.02831 -0.00745 -0.00595 -0.00288 AFIX 137 H8A 2 1.220874 0.400154 1.013637 11.00000 -1.50000 H8B 2 1.267042 0.333413 1.095791 11.00000 -1.50000 H8C 2 0.921467 0.371003 1.083054 11.00000 -1.50000 AFIX 0 HKLF 4 REM ghj_a.res in P2(1)/c REM R1 = 0.0270 for 1353 Fo > 4sig(Fo) and 0.0289 for all 1437 data REM 111 parameters refined using 0 restraints END WGHT 0.0375 0.5865 REM Highest difference peak 0.441, deepest hole -0.589, 1-sigma level 0.067 Q1 1 0.5492 0.5348 0.7260 11.00000 0.05 0.44 Q2 1 0.2662 0.5115 0.7889 11.00000 0.05 0.38 Q3 1 0.3971 0.4794 0.7122 11.00000 0.05 0.32 Q4 1 0.0575 0.5339 0.7195 11.00000 0.05 0.30 Q5 1 0.7781 0.3405 0.7468 11.00000 0.05 0.26 ; _shelx_res_checksum 39561 _shelx_hkl_file ; -1 0 1 0.40 0.60 -1 0 1 2.30 0.70 -1 0 1 -0.40 2.00 1 0 -1 1.80 0.50 1 0 -1 0.30 0.60 1 0 -1 -3.70 2.20 -1 0 1 0.80 0.60 -1 0 1 0.30 0.70 -2 0 2 484.65 42.00 -2 0 2 484.35 32.10 -2 0 2 466.15 32.30 2 0 -2 456.95 31.80 -2 0 2 469.45 32.20 2 0 -2 520.35 42.00 2 0 -2 528.25 32.30 3 0 -3 1.80 8.40 -3 0 3 -1.30 1.50 -3 0 3 7.30 2.50 3 0 -3 -0.70 1.00 3 0 -3 0.30 2.10 -3 0 3 1.20 2.10 3 0 -3 -0.90 0.90 -3 0 3 -2.50 10.00 -3 0 3 -0.30 1.60 -3 0 3 3.90 2.50 4 0 -4 176.58 14.10 -4 0 4 190.08 14.60 -4 0 4 209.48 14.90 -4 0 4 183.18 13.90 4 0 -4 185.88 14.40 4 0 -4 171.68 29.00 -4 0 4 214.88 14.70 1 1 -1 773.22 51.09 -1 1 1 768.92 51.09 -1 1 1 831.42 51.19 -1 1 1 801.82 56.69 1 1 -1 711.13 50.89 1 1 -1 712.23 55.39 -1 1 1 819.52 51.19 1 1 -1 736.03 50.99 -1 1 1 782.92 51.09 1 -1 -1 756.02 51.09 1 -1 -1 737.33 51.09 -1 -1 1 787.72 51.19 -1 -1 1 826.12 51.09 1 -1 -1 780.22 51.29 -1 -1 1 838.62 51.09 1 -1 -1 745.53 50.99 -1 -1 1 869.81 56.99 -1 -1 1 794.02 50.99 -1 -1 1 802.52 50.99 2 1 -2 107.29 7.40 2 1 -2 92.49 6.70 2 1 -2 102.89 15.60 -2 1 2 68.29 14.80 -2 1 2 84.39 7.00 -2 1 2 87.69 7.30 -2 1 2 87.89 7.20 -2 1 2 105.29 7.30 -2 1 2 101.59 7.50 -2 -1 2 97.99 7.20 -2 -1 2 105.69 7.30 2 -1 -2 103.19 7.40 -2 -1 2 96.19 6.90 -2 -1 2 93.79 7.20 2 -1 -2 99.59 16.30 -2 -1 2 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92.99 -1 -2 1 1459.45 92.99 1 -2 -1 1345.07 92.99 1 -2 -1 1398.46 92.99 -2 2 2 13.20 2.10 2 2 -2 14.30 1.50 -2 2 2 10.90 2.00 -2 2 2 12.70 7.80 -2 2 2 12.50 2.10 2 2 -2 14.60 7.10 -2 -2 2 13.70 1.60 2 -2 -2 12.80 1.70 -2 -2 2 13.10 1.90 -2 -2 2 11.30 1.80 -2 -2 2 15.30 7.60 -2 -2 2 14.60 2.00 -2 -2 2 11.60 2.10 2 -2 -2 18.60 8.30 -3 2 3 441.96 32.60 3 2 -3 536.65 32.70 3 2 -3 541.25 32.70 -3 2 3 459.45 32.70 -3 2 3 438.46 32.30 -3 2 3 457.05 46.70 -3 2 3 489.15 33.80 3 2 -3 495.75 46.80 -3 -2 3 485.65 46.70 3 -2 -3 467.25 31.80 -3 -2 3 469.95 32.60 -3 -2 3 441.46 32.00 -3 -2 3 493.55 32.80 3 -2 -3 526.35 47.20 3 -2 -3 531.45 32.70 -3 -2 3 486.55 32.60 -4 2 4 77.69 22.20 -4 2 4 107.69 9.40 -4 2 4 119.49 9.10 4 2 -4 97.19 9.00 4 2 -4 87.79 20.20 -4 2 4 101.59 9.50 4 2 -4 103.79 8.90 -4 2 4 97.49 9.20 -4 -2 4 113.59 9.40 -4 -2 4 84.39 21.60 4 -2 -4 105.19 8.90 -4 -2 4 106.59 8.20 -4 -2 4 108.99 9.30 4 -2 -4 88.79 22.10 -4 -2 4 113.59 9.30 4 -2 -4 103.59 9.20 0 3 0 0.70 0.30 0 3 0 0.30 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15.80 5.10 0 6 11 35.40 4.70 0 6 -11 24.80 5.40 0 6 -11 30.50 6.30 0 -6 -11 26.70 5.30 0 -6 11 -16.40 25.00 0 -6 -11 35.80 5.60 0 -6 -11 24.50 4.90 0 -6 11 -6.30 21.70 0 -6 -11 27.70 5.80 0 -6 11 29.40 5.10 -2 7 -9 -2.70 2.60 2 7 9 -0.40 2.20 -2 7 -9 1.10 3.30 -2 7 -9 3.40 4.40 -2 7 -9 -0.90 3.20 -2 7 -9 2.10 3.70 -2 -7 -9 1.10 2.80 -2 -7 -9 2.40 3.70 -2 -7 -9 3.50 3.10 2 -7 9 -7.30 19.30 -2 -7 -9 2.70 2.30 -1 7 -10 8.80 3.80 1 7 10 12.40 2.40 -1 7 -10 14.60 4.80 -1 7 -10 10.60 4.30 -1 7 -10 15.20 4.70 -1 -7 -10 9.20 3.90 -1 -7 -10 12.40 3.60 -1 -7 -10 11.20 4.10 -1 -7 -10 12.60 3.90 1 -7 10 16.00 3.70 0 7 -11 2.30 4.20 0 7 11 0.70 3.30 0 7 -11 -0.90 4.30 0 7 -11 5.20 4.10 0 7 -11 1.20 4.00 0 -7 -11 -2.10 3.90 0 -7 -11 2.80 4.40 0 -7 11 -15.80 25.00 0 -7 11 -35.90 19.50 0 -7 11 -0.80 3.70 0 -7 -11 -3.80 3.60 0 -7 -11 -0.30 3.70 2 8 9 42.30 4.60 -2 8 -9 39.60 5.80 -2 8 -9 43.30 6.60 -2 8 -9 39.80 5.60 -2 8 -9 29.80 5.70 -2 8 -9 39.90 5.30 -2 8 -9 32.30 5.10 -2 -8 -9 37.50 4.80 2 -8 9 21.20 25.20 -2 -8 -9 42.50 5.90 -2 -8 -9 42.50 5.00 1 8 10 32.60 3.30 -1 8 -10 29.90 5.50 -1 8 -10 29.00 5.80 -1 8 -10 26.20 5.70 -1 8 -10 25.40 5.10 -1 -8 -10 24.20 5.20 -1 -8 -10 27.30 4.70 -1 -8 -10 23.80 4.80 1 -8 10 30.40 4.60 -1 -8 -10 36.50 5.10 -1 9 -10 -1.50 3.30 -1 9 -10 0.20 4.50 -1 9 -10 2.30 4.20 -1 9 -10 -0.40 4.10 1 -9 10 -0.10 3.20 1 -9 10 1.70 22.00 -1 -9 -10 1.70 3.30 -1 -9 -10 2.00 3.80 -1 -9 -10 3.90 3.80 -1 -9 -10 -3.40 3.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 57563 _olex2_submission_special_instructions 'No special instructions were received'