data_sd-111-2alc _audit_creation_date 2020-06-17 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _shelx_SHELXL_version_number '2018/3' _audit_author_name 'Farzaneh Fadaei Tirani' _audit_contact_author 'Farzaneh Fadaei Tirani' _audit_contact_author_address ; Dr. Farzaneh Fadaei Tirani EPFL SB ISIC-GE BCH 2111 (Batochime UNIL) Av. F.-A. Forel 2 CH-1015 Lausanne Suisse ; _audit_contact_author_email farzaneh.fadaeitirani@epfl.ch _audit_contact_author_phone '+41 21 693 9840' _publ_contact_author_id_orcid https://orcid.org/0000-0002-7515-7593 _publ_section_references ; CrysAlisPro Software System, Rigaku Oxford Diffraction, (2020). Sheldrick, G.M., ShelXT-Integrated space-group and crystal-structure determination, Acta Cryst., (2015), A71, 3-8. Sheldrick, G.M., Crystal structure refinement with ShelXL, Acta Cryst., (2015), C71, 3-8. O.V. Dolomanov, L.J. Bourhis, R.J. Gildea, J.A.K. Howard, H. Puschmann, Olex2: A complete structure solution, refinement and analysis program, J. Appl. Cryst., (2009), 42, 339-341. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C15 H23 Br O' _chemical_formula_sum 'C15 H23 Br O' _chemical_formula_weight 299.24 _chemical_absolute_configuration rmad _chemical_melting_point ? _chemical_oxdiff_formula 'C15 H23 Br O' 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 4 _space_group_name_H-M_alt 'P 1 21 1' _space_group_name_Hall 'P 2yb' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.52472(11) _cell_length_b 4.93139(5) _cell_length_c 15.77317(18) _cell_angle_alpha 90 _cell_angle_beta 92.4023(10) _cell_angle_gamma 90 _cell_volume 740.216(14) _cell_formula_units_Z 2 _cell_measurement_reflns_used 11785 _cell_measurement_temperature 140.00(10) _cell_measurement_theta_max 75.9060 _cell_measurement_theta_min 4.5850 _shelx_estimated_absorpt_T_max 0.883 _shelx_estimated_absorpt_T_min 0.359 _exptl_absorpt_coefficient_mu 3.639 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.295 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020) Numerical absorption correction based on Gaussian integration over a multifaceted crystal model. Empirical absorption correction using spherical harmonics as implemented in SCALE3 ABSPACK scaling algorithm ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.343 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description prism _exptl_crystal_F_000 312 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 1 0.0229 0 0 -1 0.0122 1 0 2 0.0406 -1 0 -2 0.0388 0 -1 0 0.2058 0 1 0 0.1481 -1 1 -2 0.1051 1 -1 1 0.1618 _exptl_crystal_size_max 0.354 _exptl_crystal_size_mid 0.171 _exptl_crystal_size_min 0.035 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 0.0004 0.0002 0.9994 -0.0480 0.0510 -0.0681 -0.0004 -0.0002 -0.9994 0.0480 -0.0510 0.0681 1.0002 0.0002 1.9977 -0.0489 0.0020 -0.2542 -1.0002 -0.0002 -1.9977 0.0489 -0.0020 0.2542 -0.0010 -0.9995 0.0009 0.2540 0.1753 -0.0474 0.0010 0.9995 -0.0009 -0.2540 -0.1753 0.0474 -0.9992 0.9993 -1.9986 -0.2050 -0.1773 0.3017 1.0000 -1.0000 1.0000 0.2532 0.1262 -0.2338 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0217 _diffrn_reflns_av_unetI/netI 0.0147 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 14280 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.118 _diffrn_reflns_theta_min 4.647 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 140.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2817 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.999 _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 -106.00 -62.00 1.00 2.00 -- -40.91 -61.00 64.00 44 2 \w -50.00 -13.00 1.00 2.00 -- -40.91 -61.00 64.00 37 3 \w 18.00 43.00 1.00 2.00 -- 40.91 61.00-157.00 25 4 \w 100.00 126.00 1.00 4.00 -- 112.00 -61.00 64.00 26 5 \w 40.00 73.00 1.00 4.00 -- 112.00 -61.00 64.00 33 6 \w 83.00 158.00 1.00 4.00 -- 112.00 61.00-157.00 75 7 \w -114.00 -58.00 1.00 2.00 -- -40.91 -38.00 150.00 56 8 \w -69.00 31.00 1.00 2.00 -- -40.91 61.00-157.00 100 9 \w -55.00 -21.00 1.00 2.00 -- -40.91 -38.00 150.00 34 10 \w 7.00 57.00 1.00 2.00 -- 40.91 -99.00 -60.00 50 11 \w 17.00 66.00 1.00 2.00 -- 40.91 38.00 -90.00 49 12 \w -30.00 49.00 1.00 2.00 -- 40.91 -61.00 64.00 79 13 \w 65.00 109.00 1.00 2.00 -- 40.91 61.00-157.00 44 14 \w 28.00 96.00 1.00 2.00 -- 40.91-125.00 30.00 68 15 \w 12.00 38.00 1.00 2.00 -- 46.00 81.00 -78.50 26 16 \w 16.00 41.00 1.00 2.00 -- 50.00 82.00 18.49 25 17 \w 16.00 41.00 1.00 2.00 -- 50.00 81.00 82.12 25 18 \w 16.00 41.00 1.00 2.00 -- 50.00 82.00-170.09 25 19 \w 16.00 41.00 1.00 2.00 -- 50.00 81.00 -34.98 25 20 \w 31.00 76.00 1.00 2.00 -- 62.00 74.00 5.81 45 21 \w 32.00 59.00 1.00 2.00 -- 62.00 73.00-138.22 27 22 \w 36.00 77.00 1.00 2.00 -- 62.00 72.00 -82.31 41 23 \w 30.00 59.00 1.00 2.00 -- 62.00 73.00 140.13 29 24 \w 108.00 135.00 1.00 2.00 -- 62.00 73.00 140.13 27 25 \w 96.00 134.00 1.00 2.00 -- 66.00 74.00 67.56 38 26 \w 39.00 91.00 1.00 2.00 -- 66.00 74.00 67.56 52 27 \w 37.00 62.00 1.00 2.00 -- 66.00 73.00 -43.62 25 28 \w 39.00 64.00 1.00 2.00 -- 70.00 74.00-109.63 25 29 \w 63.00 90.00 1.00 2.00 -- 74.00 52.00 147.74 27 30 \w 110.00 135.00 1.00 2.00 -- 74.00 62.00-176.63 25 31 \w 45.00 71.00 1.00 2.00 -- 74.00 62.00-176.63 26 32 \w 48.00 148.00 1.00 4.00 -- 78.00 65.00-104.85 100 33 \w 59.00 85.00 1.00 4.00 -- 86.00 58.00-165.72 26 34 \w 61.00 115.00 1.00 4.00 -- 90.00 68.00 -58.49 54 35 \w 66.00 101.00 1.00 4.00 -- 94.00 60.00 102.44 35 36 \w 70.00 96.00 1.00 4.00 -- 98.00 63.00 23.64 26 37 \w 83.00 129.00 1.00 4.00 -- 112.00 61.00 0.00 46 38 \w 138.00 173.00 1.00 4.00 -- 112.00 59.00 -73.71 35 39 \w 48.00 77.00 1.00 4.00 -- 112.00 -94.00 -30.00 29 40 \w 83.00 132.00 1.00 4.00 -- 112.00 59.00 -73.71 49 41 \w 140.00 177.00 1.00 4.00 -- 112.00 61.00 -60.00 37 42 \w 127.00 176.00 1.00 4.00 -- 112.00 61.00 60.00 49 43 \w 37.00 107.00 1.00 4.00 -- 112.00-111.00 60.00 70 44 \w 83.00 110.00 1.00 4.00 -- 112.00 61.00 60.00 27 45 \w 41.00 79.00 1.00 4.00 -- 112.00 -61.00-120.00 38 46 \w 53.00 109.00 1.00 4.00 -- 112.00-111.00-120.00 56 47 \w 127.00 177.00 1.00 4.00 -- 112.00 61.00 30.00 50 48 \w 122.00 177.00 1.00 4.00 -- 112.00 61.00 90.00 55 49 \w 87.00 117.00 1.00 4.00 -- 112.00 61.00 90.00 30 50 \w 85.00 120.00 1.00 4.00 -- 112.00 61.00 30.00 35 51 \w 127.00 161.00 1.00 4.00 -- 112.00 61.00 -90.00 34 52 \w 84.00 111.00 1.00 4.00 -- 112.00 61.00 -90.00 27 53 \w 84.00 171.00 1.00 4.00 -- 112.00 61.00-120.00 87 54 \w 48.00 105.00 1.00 4.00 -- 112.00 -94.00 150.00 57 55 \w 132.00 176.00 1.00 4.00 -- 112.00 61.00 -30.00 44 56 \w 132.00 177.00 1.00 4.00 -- 112.00 61.00 120.00 45 57 \w 83.00 109.00 1.00 4.00 -- 112.00 61.00 120.00 26 58 \w 108.00 140.00 1.00 4.00 -- 112.00 -61.00-120.00 32 59 \w 83.00 127.00 1.00 4.00 -- 112.00 61.00 -30.00 44 60 \w 86.00 137.00 1.00 4.00 -- 112.00 61.00 -60.00 51 61 \w 135.00 160.00 1.00 4.00 -- 112.00 61.00 150.00 25 62 \w 88.00 148.00 1.00 4.00 -- 112.00 45.00-120.00 60 63 \w 84.00 112.00 1.00 4.00 -- 112.00 61.00 150.00 28 64 \w 37.00 108.00 1.00 4.00 -- 112.00-111.00 90.00 71 65 \w 97.00 155.00 1.00 4.00 -- 112.00 45.00-180.00 58 66 \w 82.00 153.00 1.00 4.00 -- 112.00 66.00-176.20 71 67 \w 42.00 69.00 1.00 4.00 -- 112.00 -61.00 120.00 27 68 \w 94.00 120.00 1.00 4.00 -- 112.00 -61.00 120.00 26 69 \w 49.00 106.00 1.00 4.00 -- 112.00-111.00 150.00 57 70 \w 75.00 109.00 1.00 4.00 -- 112.00-111.00 -30.00 34 71 \w 46.00 72.00 1.00 4.00 -- 112.00-111.00 -30.00 26 72 \w 96.00 141.00 1.00 4.00 -- 112.00 45.00 150.00 45 73 \w 141.00 176.00 1.00 4.00 -- 112.00 61.00 0.00 35 74 \w 80.00 105.00 1.00 4.00 -- 112.00 -94.00 -30.00 25 75 \w 50.00 109.00 1.00 4.00 -- 112.00-111.00 -90.00 59 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0470214000 _diffrn_orient_matrix_UB_12 -0.2541844000 _diffrn_orient_matrix_UB_13 -0.0480057000 _diffrn_orient_matrix_UB_21 -0.1001459000 _diffrn_orient_matrix_UB_22 -0.1752444000 _diffrn_orient_matrix_UB_23 0.0511490000 _diffrn_orient_matrix_UB_31 -0.1181075000 _diffrn_orient_matrix_UB_32 0.0475158000 _diffrn_orient_matrix_UB_33 -0.0681434000 _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 0.776 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.979 _reflns_number_gt 3024 _reflns_number_total 3058 _reflns_odcompleteness_completeness 99.82 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _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 1.171.40.81a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'ShelXT 2018/2 (Sheldrick, 2015)' _refine_diff_density_max 0.226 _refine_diff_density_min -0.251 _refine_diff_density_rms 0.030 _refine_ls_abs_structure_details ; Flack x determined using 1306 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.034(13) _refine_ls_extinction_coef 0.0012(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 160 _refine_ls_number_reflns 3058 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0195 _refine_ls_R_factor_gt 0.0193 _refine_ls_restrained_S_all 1.059 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.0932P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0517 _refine_ls_wR_factor_ref 0.0519 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C10(H10) 2.b Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B) 2.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C5(H5), C6(H6) 2.d Idealised Me refined as rotating group: C15(H15A,H15B,H15C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap 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 0.84235(2) 0.23058(7) 0.00186(2) 0.04603(10) Uani 1 1 d . . . . . O1 O 0.43313(15) 0.6649(3) 0.51376(9) 0.0265(3) Uani 1 1 d . . . . . H1 H 0.479(3) 0.547(6) 0.5034(18) 0.032(8) Uiso 1 1 d . . . . . C1 C 0.5178(2) 0.6245(4) 0.18016(12) 0.0284(4) Uani 1 1 d . . . . . C2 C 0.6554(2) 0.7163(6) 0.17905(13) 0.0370(4) Uani 1 1 d . . . . . H2 H 0.684002 0.861243 0.215507 0.044 Uiso 1 1 calc R U . . . C3 C 0.7522(2) 0.6030(5) 0.12636(16) 0.0382(5) Uani 1 1 d . . . . . H3 H 0.845630 0.670244 0.126029 0.046 Uiso 1 1 calc R U . . . C4 C 0.7103(2) 0.3902(4) 0.07432(13) 0.0323(4) Uani 1 1 d . . . . . C5 C 0.5754(2) 0.2891(4) 0.07460(13) 0.0337(5) Uani 1 1 d . . . . . H5 H 0.548320 0.140428 0.039279 0.040 Uiso 1 1 calc R U . . . C6 C 0.4794(2) 0.4080(4) 0.12731(13) 0.0307(4) Uani 1 1 d . . . . . H6 H 0.386028 0.340322 0.127302 0.037 Uiso 1 1 calc R U . . . C7 C 0.4134(2) 0.7527(6) 0.23679(12) 0.0314(4) Uani 1 1 d . . . . . H7A H 0.317978 0.733162 0.210085 0.038 Uiso 1 1 calc R U . . . H7B H 0.434013 0.948920 0.241805 0.038 Uiso 1 1 calc R U . . . C8 C 0.4149(2) 0.6286(4) 0.32558(12) 0.0279(4) Uani 1 1 d . . . . . H8A H 0.397094 0.431236 0.320814 0.033 Uiso 1 1 calc R U . . . H8B H 0.509031 0.654080 0.353423 0.033 Uiso 1 1 calc R U . . . C9 C 0.30469(18) 0.7560(5) 0.38032(11) 0.0269(4) Uani 1 1 d . . . . . H9A H 0.211242 0.734286 0.351221 0.032 Uiso 1 1 calc R U . . . H9B H 0.323905 0.952788 0.385295 0.032 Uiso 1 1 calc R U . . . C10 C 0.29930(19) 0.6363(4) 0.46915(12) 0.0239(4) Uani 1 1 d . . . . . H10 H 0.276845 0.438753 0.463979 0.029 Uiso 1 1 calc R U . . . C11 C 0.1884(2) 0.7705(4) 0.52121(12) 0.0282(4) Uani 1 1 d . . . . . H11A H 0.097176 0.762761 0.488834 0.034 Uiso 1 1 calc R U . . . H11B H 0.213296 0.964101 0.529051 0.034 Uiso 1 1 calc R U . . . C12 C 0.1706(2) 0.6433(4) 0.60813(13) 0.0294(4) Uani 1 1 d . . . . . H12A H 0.259158 0.665129 0.642584 0.035 Uiso 1 1 calc R U . . . H12B H 0.153100 0.446596 0.600920 0.035 Uiso 1 1 calc R U . . . C13 C 0.0505(2) 0.7677(4) 0.65588(12) 0.0298(4) Uani 1 1 d . . . . . H13A H 0.069232 0.963612 0.663990 0.036 Uiso 1 1 calc R U . . . H13B H -0.037474 0.749761 0.620631 0.036 Uiso 1 1 calc R U . . . C14 C 0.0289(2) 0.6391(4) 0.74212(13) 0.0308(4) Uani 1 1 d . . . . . H14A H 0.116087 0.659820 0.777913 0.037 Uiso 1 1 calc R U . . . H14B H 0.011397 0.442574 0.734296 0.037 Uiso 1 1 calc R U . . . C15 C -0.0930(2) 0.7629(6) 0.78823(13) 0.0362(5) Uani 1 1 d . . . . . H15A H -0.180220 0.739630 0.753768 0.054 Uiso 1 1 calc R U . . . H15B H -0.075407 0.956630 0.797558 0.054 Uiso 1 1 calc R U . . . H15C H -0.101886 0.672142 0.843016 0.054 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 0.03826(14) 0.05750(16) 0.04357(14) -0.00145(13) 0.01670(9) 0.00457(12) O1 0.0232(6) 0.0260(8) 0.0300(6) -0.0016(5) -0.0014(5) 0.0016(5) C1 0.0325(10) 0.0278(8) 0.0252(9) 0.0050(7) 0.0020(7) 0.0021(7) C2 0.0335(9) 0.0328(9) 0.0448(10) -0.0048(12) 0.0018(7) -0.0036(11) C3 0.0285(10) 0.0372(11) 0.0490(12) 0.0014(10) 0.0045(9) -0.0035(9) C4 0.0305(10) 0.0371(11) 0.0297(10) 0.0057(8) 0.0068(8) 0.0039(8) C5 0.0337(10) 0.0394(13) 0.0283(9) -0.0027(8) 0.0037(7) -0.0022(8) C6 0.0275(10) 0.0360(10) 0.0286(9) 0.0016(8) 0.0021(7) -0.0034(8) C7 0.0339(9) 0.0294(10) 0.0311(8) 0.0035(10) 0.0038(7) 0.0039(10) C8 0.0294(9) 0.0272(8) 0.0272(9) 0.0007(7) 0.0020(7) 0.0015(7) C9 0.0264(8) 0.0259(9) 0.0285(8) 0.0018(8) 0.0001(6) 0.0014(8) C10 0.0230(8) 0.0211(7) 0.0274(9) 0.0000(6) -0.0005(7) -0.0010(6) C11 0.0277(8) 0.0257(11) 0.0314(8) 0.0031(7) 0.0031(7) 0.0043(7) C12 0.0298(9) 0.0268(9) 0.0319(9) 0.0023(7) 0.0052(7) 0.0041(7) C13 0.0287(9) 0.0281(11) 0.0329(9) 0.0027(8) 0.0043(7) 0.0039(8) C14 0.0298(9) 0.0317(9) 0.0310(10) 0.0012(7) 0.0022(7) 0.0031(7) C15 0.0315(9) 0.0441(14) 0.0334(9) 0.0025(10) 0.0069(7) 0.0038(10) _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 1.905(2) . ? O1 H1 0.75(3) . ? O1 C10 1.437(2) . ? C1 C2 1.387(3) . ? C1 C6 1.394(3) . ? C1 C7 1.504(3) . ? C2 H2 0.9500 . ? C2 C3 1.385(3) . ? C3 H3 0.9500 . ? C3 C4 1.381(3) . ? C4 C5 1.378(3) . ? C5 H5 0.9500 . ? C5 C6 1.390(3) . ? C6 H6 0.9500 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C8 1.528(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C8 C9 1.522(3) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.523(2) . ? C10 H10 1.0000 . ? C10 C11 1.517(3) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C12 1.524(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.524(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C14 1.523(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C14 C15 1.523(3) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 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 C10 O1 H1 109(2) . . ? C2 C1 C6 117.8(2) . . ? C2 C1 C7 121.3(2) . . ? C6 C1 C7 120.94(19) . . ? C1 C2 H2 119.0 . . ? C3 C2 C1 121.9(2) . . ? C3 C2 H2 119.0 . . ? C2 C3 H3 120.7 . . ? C4 C3 C2 118.7(2) . . ? C4 C3 H3 120.7 . . ? C3 C4 Br1 119.26(16) . . ? C5 C4 Br1 119.45(17) . . ? C5 C4 C3 121.3(2) . . ? C4 C5 H5 120.5 . . ? C4 C5 C6 119.1(2) . . ? C6 C5 H5 120.5 . . ? C1 C6 H6 119.4 . . ? C5 C6 C1 121.21(19) . . ? C5 C6 H6 119.4 . . ? C1 C7 H7A 108.9 . . ? C1 C7 H7B 108.9 . . ? C1 C7 C8 113.28(18) . . ? H7A C7 H7B 107.7 . . ? C8 C7 H7A 108.9 . . ? C8 C7 H7B 108.9 . . ? C7 C8 H8A 109.2 . . ? C7 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? C9 C8 C7 111.98(17) . . ? C9 C8 H8A 109.2 . . ? C9 C8 H8B 109.2 . . ? C8 C9 H9A 108.7 . . ? C8 C9 H9B 108.7 . . ? C8 C9 C10 114.35(17) . . ? H9A C9 H9B 107.6 . . ? C10 C9 H9A 108.7 . . ? C10 C9 H9B 108.7 . . ? O1 C10 C9 110.43(14) . . ? O1 C10 H10 108.5 . . ? O1 C10 C11 108.40(15) . . ? C9 C10 H10 108.5 . . ? C11 C10 C9 112.33(16) . . ? C11 C10 H10 108.5 . . ? C10 C11 H11A 108.7 . . ? C10 C11 H11B 108.7 . . ? C10 C11 C12 114.44(16) . . ? H11A C11 H11B 107.6 . . ? C12 C11 H11A 108.7 . . ? C12 C11 H11B 108.7 . . ? C11 C12 H12A 108.9 . . ? C11 C12 H12B 108.9 . . ? C11 C12 C13 113.15(16) . . ? H12A C12 H12B 107.8 . . ? C13 C12 H12A 108.9 . . ? C13 C12 H12B 108.9 . . ? C12 C13 H13A 108.8 . . ? C12 C13 H13B 108.8 . . ? H13A C13 H13B 107.7 . . ? C14 C13 C12 113.98(17) . . ? C14 C13 H13A 108.8 . . ? C14 C13 H13B 108.8 . . ? C13 C14 H14A 108.9 . . ? C13 C14 H14B 108.9 . . ? C13 C14 C15 113.20(18) . . ? H14A C14 H14B 107.8 . . ? C15 C14 H14A 108.9 . . ? C15 C14 H14B 108.9 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 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 C4 C5 C6 -179.61(16) . . . . ? O1 C10 C11 C12 -62.4(2) . . . . ? C1 C2 C3 C4 -0.8(4) . . . . ? C1 C7 C8 C9 -178.04(18) . . . . ? C2 C1 C6 C5 -0.6(3) . . . . ? C2 C1 C7 C8 -87.4(3) . . . . ? C2 C3 C4 Br1 -179.68(19) . . . . ? C2 C3 C4 C5 -0.5(3) . . . . ? C3 C4 C5 C6 1.2(3) . . . . ? C4 C5 C6 C1 -0.7(3) . . . . ? C6 C1 C2 C3 1.3(3) . . . . ? C6 C1 C7 C8 92.2(2) . . . . ? C7 C1 C2 C3 -179.1(2) . . . . ? C7 C1 C6 C5 179.80(19) . . . . ? C7 C8 C9 C10 178.86(17) . . . . ? C8 C9 C10 O1 58.7(2) . . . . ? C8 C9 C10 C11 179.79(17) . . . . ? C9 C10 C11 C12 175.35(16) . . . . ? C10 C11 C12 C13 -175.32(16) . . . . ? C11 C12 C13 C14 178.72(17) . . . . ? C12 C13 C14 C15 -179.07(19) . . . . ? _shelx_res_file ; TITL sd-111-2alc_a.res in P2(1) sd-111-2alc.res created by SHELXL-2018/3 at 11:13:35 on 17-Jun-2020 CELL 1.54184 9.524716 4.931391 15.773171 90 92.4023 90 ZERR 2 0.000108 0.000052 0.000176 0 0.001 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H Br O UNIT 30 46 2 2 L.S. 20 PLAN 10 SIZE 0.354 0.171 0.035 TEMP -133.15 CONF BOND $H fmap 2 acta MORE -1 REM REM REM WGHT 0.032400 0.093200 EXTI 0.001158 FVAR 1.00194 BR1 3 0.842347 0.230580 0.001857 11.00000 0.03826 0.05750 = 0.04357 -0.00145 0.01670 0.00457 O1 4 0.433129 0.664907 0.513761 11.00000 0.02324 0.02602 = 0.02997 -0.00158 -0.00144 0.00160 H1 2 0.478870 0.546580 0.503391 11.00000 0.03248 C1 1 0.517757 0.624511 0.180160 11.00000 0.03245 0.02777 = 0.02517 0.00497 0.00203 0.00206 C2 1 0.655362 0.716341 0.179053 11.00000 0.03353 0.03277 = 0.04485 -0.00484 0.00185 -0.00356 AFIX 43 H2 2 0.684002 0.861243 0.215507 11.00000 -1.20000 AFIX 0 C3 1 0.752197 0.602954 0.126359 11.00000 0.02852 0.03721 = 0.04902 0.00141 0.00450 -0.00352 AFIX 43 H3 2 0.845630 0.670244 0.126029 11.00000 -1.20000 AFIX 0 C4 1 0.710270 0.390196 0.074319 11.00000 0.03047 0.03706 = 0.02970 0.00568 0.00682 0.00386 C5 1 0.575363 0.289143 0.074598 11.00000 0.03366 0.03939 = 0.02830 -0.00273 0.00373 -0.00220 AFIX 43 H5 2 0.548320 0.140428 0.039279 11.00000 -1.20000 AFIX 0 C6 1 0.479419 0.407961 0.127308 11.00000 0.02751 0.03600 = 0.02859 0.00162 0.00213 -0.00343 AFIX 43 H6 2 0.386028 0.340322 0.127302 11.00000 -1.20000 AFIX 0 C7 1 0.413365 0.752684 0.236794 11.00000 0.03394 0.02941 = 0.03110 0.00352 0.00384 0.00389 AFIX 23 H7A 2 0.317978 0.733162 0.210085 11.00000 -1.20000 H7B 2 0.434013 0.948920 0.241805 11.00000 -1.20000 AFIX 0 C8 1 0.414866 0.628557 0.325581 11.00000 0.02942 0.02717 = 0.02720 0.00071 0.00198 0.00149 AFIX 23 H8A 2 0.397094 0.431236 0.320814 11.00000 -1.20000 H8B 2 0.509031 0.654080 0.353423 11.00000 -1.20000 AFIX 0 C9 1 0.304692 0.756010 0.380317 11.00000 0.02638 0.02591 = 0.02846 0.00179 0.00012 0.00140 AFIX 23 H9A 2 0.211242 0.734286 0.351221 11.00000 -1.20000 H9B 2 0.323905 0.952788 0.385295 11.00000 -1.20000 AFIX 0 C10 1 0.299301 0.636304 0.469148 11.00000 0.02300 0.02110 = 0.02741 -0.00005 -0.00052 -0.00104 AFIX 13 H10 2 0.276845 0.438753 0.463979 11.00000 -1.20000 AFIX 0 C11 1 0.188402 0.770547 0.521213 11.00000 0.02775 0.02570 = 0.03143 0.00313 0.00313 0.00426 AFIX 23 H11A 2 0.097176 0.762761 0.488834 11.00000 -1.20000 H11B 2 0.213296 0.964101 0.529051 11.00000 -1.20000 AFIX 0 C12 1 0.170593 0.643306 0.608129 11.00000 0.02979 0.02684 = 0.03195 0.00231 0.00520 0.00406 AFIX 23 H12A 2 0.259158 0.665129 0.642584 11.00000 -1.20000 H12B 2 0.153100 0.446596 0.600920 11.00000 -1.20000 AFIX 0 C13 1 0.050502 0.767652 0.655885 11.00000 0.02870 0.02811 = 0.03289 0.00270 0.00428 0.00395 AFIX 23 H13A 2 0.069232 0.963612 0.663990 11.00000 -1.20000 H13B 2 -0.037474 0.749761 0.620631 11.00000 -1.20000 AFIX 0 C14 1 0.028858 0.639066 0.742124 11.00000 0.02976 0.03172 = 0.03105 0.00123 0.00217 0.00309 AFIX 23 H14A 2 0.116087 0.659820 0.777913 11.00000 -1.20000 H14B 2 0.011397 0.442574 0.734296 11.00000 -1.20000 AFIX 0 C15 1 -0.093032 0.762909 0.788227 11.00000 0.03150 0.04408 = 0.03344 0.00254 0.00694 0.00378 AFIX 137 H15A 2 -0.180220 0.739630 0.753768 11.00000 -1.50000 H15B 2 -0.075407 0.956630 0.797558 11.00000 -1.50000 H15C 2 -0.101886 0.672142 0.843016 11.00000 -1.50000 AFIX 0 HKLF 4 REM sd-111-2alc_a.res in P2(1) REM wR2 = 0.0519, GooF = S = 1.059, Restrained GooF = 1.059 for all data REM R1 = 0.0193 for 3024 Fo > 4sig(Fo) and 0.0195 for all 3058 data REM 160 parameters refined using 1 restraints END WGHT 0.0324 0.0932 REM Highest difference peak 0.226, deepest hole -0.251, 1-sigma level 0.030 Q1 1 0.8054 0.2240 0.0569 11.00000 0.05 0.23 Q2 1 0.2437 0.7162 0.4961 11.00000 0.05 0.20 Q3 1 0.8621 0.2321 -0.0619 11.00000 0.05 0.19 Q4 1 0.3022 0.7112 0.4240 11.00000 0.05 0.18 Q5 1 0.1833 0.7169 0.5605 11.00000 0.05 0.18 Q6 1 0.4179 0.7040 0.2831 11.00000 0.05 0.14 Q7 1 0.0356 0.7107 0.7007 11.00000 0.05 0.14 Q8 1 -0.0382 0.7195 0.7586 11.00000 0.05 0.14 Q9 1 0.1081 0.7128 0.6291 11.00000 0.05 0.13 Q10 1 0.4661 0.7051 0.2065 11.00000 0.05 0.13 ; _shelx_res_checksum 25318 _shelx_hkl_file ; 0 -6 0 74.06 3.36 0 -6 0 76.72 3.02 0 -6 1 116.86 4.65 0 -6 -1 121.72 4.66 0 -6 1 126.84 4.77 0 -6 -1 116.29 4.10 0 -6 2 19.16 1.91 0 -6 2 18.38 1.68 0 -6 -2 15.00 1.56 0 -6 -2 15.45 1.52 0 -6 3 25.73 2.02 0 -6 3 27.86 1.84 0 -6 -3 31.10 1.94 0 -6 -3 29.60 1.88 0 -6 4 7.75 1.06 0 -6 -4 8.65 0.98 0 -6 -5 38.86 1.80 0 -6 5 43.69 2.14 0 -5 0 -0.61 1.47 0 -5 0 0.37 1.52 0 -5 0 -0.40 1.83 0 -5 0 1.62 1.46 0 -5 0 1.22 1.64 0 -5 0 0.61 0.86 0 -5 1 3.79 1.79 0 -5 1 1.98 1.45 0 -5 -1 0.54 1.51 0 -5 1 5.45 2.01 0 -5 -1 3.54 1.72 0 -5 1 4.04 1.94 0 -5 -1 2.92 1.17 0 -5 1 4.97 1.49 0 -5 1 3.36 1.04 0 -5 -1 7.61 1.96 0 -5 -1 5.08 1.71 0 -5 2 10.09 2.49 0 -5 2 6.93 2.11 0 -5 -2 12.41 2.90 0 -5 2 8.74 2.01 0 -5 -2 13.28 2.33 0 -5 2 12.88 1.90 0 -5 -2 13.83 2.43 0 -5 -2 12.15 1.90 0 -5 2 18.21 2.89 0 -5 -2 12.03 2.19 0 -5 3 10.16 2.45 0 -5 -3 10.71 2.78 0 -5 3 11.95 2.16 0 -5 -3 10.49 2.08 0 -5 -3 12.81 2.25 0 -5 -3 14.52 2.23 0 -5 -3 8.70 1.75 0 -5 3 14.67 2.66 0 -5 3 10.30 1.59 0 -5 4 1.83 1.78 0 -5 -4 1.30 1.46 0 -5 4 2.72 1.74 0 -5 4 -0.64 1.27 0 -5 -4 1.48 1.35 0 -5 4 2.11 1.81 0 -5 -4 4.47 1.51 0 -5 -4 3.36 1.43 0 -5 -4 3.20 1.03 0 -5 5 9.38 2.48 0 -5 -5 5.67 1.86 0 -5 5 6.70 2.07 0 -5 -5 10.34 1.74 0 -5 5 9.03 1.73 0 -5 5 7.26 2.04 0 -5 -5 8.13 1.44 0 -5 -5 8.07 1.60 0 -5 -5 11.06 1.90 0 -5 -6 25.00 2.24 0 -5 -6 27.86 2.48 0 -5 6 26.23 2.96 0 -5 6 20.46 2.76 0 -5 -6 26.30 3.47 0 -5 6 24.45 3.07 0 -5 -6 25.22 2.46 0 -5 6 25.11 2.34 0 -5 -6 26.50 2.42 0 -5 7 103.74 5.57 0 -5 -7 100.51 4.48 0 -5 -7 93.42 4.17 0 -5 7 108.92 5.44 0 -5 -7 108.48 4.61 0 -5 8 31.90 2.99 0 -5 -8 31.70 2.25 0 -5 -8 30.33 2.19 0 -5 -8 28.09 2.11 0 -5 8 34.65 2.79 0 -5 -9 6.53 0.97 0 -5 -9 6.82 1.02 0 -5 9 7.45 1.28 0 -5 9 7.22 1.46 0 -5 10 15.31 1.31 0 -5 -10 14.42 1.16 0 -5 10 17.18 1.74 0 -5 -11 4.23 0.61 0 -5 11 4.92 0.83 0 -5 11 4.96 0.95 0 -4 0 479.10 14.16 0 -4 0 438.46 12.45 0 -4 0 457.56 14.52 0 -4 0 454.12 16.17 0 -4 0 460.80 19.18 0 -4 0 462.58 19.52 0 -4 1 261.42 9.57 0 -4 -1 258.09 9.86 0 -4 1 246.18 9.75 0 -4 1 255.36 12.28 0 -4 1 239.03 8.23 0 -4 -1 237.49 8.66 0 -4 1 241.29 9.95 0 -4 -1 239.57 9.73 0 -4 -1 233.05 10.86 0 -4 1 243.50 11.66 0 -4 1 247.48 13.77 0 -4 -1 228.39 13.05 0 -4 -1 252.63 13.72 0 -4 1 231.51 13.29 0 -4 2 260.19 9.28 0 -4 -2 251.92 9.70 0 -4 2 246.61 11.71 0 -4 2 254.72 13.69 0 -4 2 253.52 10.34 0 -4 -2 269.38 9.45 0 -4 2 246.01 8.09 0 -4 2 258.02 10.02 0 -4 -2 235.88 10.79 0 -4 2 256.70 12.28 0 -4 -2 246.94 9.70 0 -4 2 254.70 14.08 0 -4 2 255.95 13.71 0 -4 -2 240.39 13.12 0 -4 -2 256.91 13.89 0 -4 -3 391.84 12.47 0 -4 3 384.72 11.50 0 -4 3 394.10 18.32 0 -4 3 376.75 13.28 0 -4 3 422.02 15.07 0 -4 -3 391.06 12.19 0 -4 -3 373.32 10.72 0 -4 -3 397.69 12.67 0 -4 3 395.08 15.96 0 -4 3 375.14 12.37 0 -4 3 373.15 17.49 0 -4 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12 8.67 1.23 9 1 -11 63.45 2.76 -9 1 11 71.93 3.64 -9 1 11 68.07 3.57 9 1 -11 63.73 2.91 9 1 -10 36.39 2.42 -9 1 10 38.07 2.90 -9 1 10 37.45 2.89 9 1 -10 39.22 2.45 9 1 -9 95.95 4.35 -9 1 9 98.52 5.08 -9 1 9 101.19 5.10 9 1 -8 15.86 1.86 -9 1 8 19.11 2.36 -9 1 8 15.38 2.12 9 1 -8 16.01 1.81 9 1 -8 22.54 3.08 9 1 -7 172.67 6.36 -9 1 7 177.41 7.44 -9 1 7 165.43 6.42 -9 1 7 164.23 6.87 9 1 -7 157.33 6.04 9 1 -7 167.60 8.61 -9 1 6 74.50 4.72 -9 1 6 70.06 4.05 9 1 -6 74.57 4.12 -9 1 6 76.05 4.55 9 1 -6 66.33 3.80 9 1 -6 72.25 5.70 -9 1 5 279.71 9.89 9 1 -5 274.00 8.58 9 1 -5 281.47 8.88 -9 1 5 292.31 9.63 -9 1 4 87.67 5.16 9 1 -4 77.69 4.23 9 1 -4 75.19 5.83 9 1 -4 84.58 4.50 -9 1 4 82.16 4.69 9 1 -3 128.73 7.69 9 1 -3 136.24 5.85 -9 1 3 140.37 6.18 9 1 -3 135.88 5.71 -9 1 3 151.68 7.14 9 1 -2 24.80 3.61 9 1 -2 26.60 2.50 -9 1 2 28.62 2.65 9 1 -2 25.83 2.42 -9 1 2 29.85 3.19 -9 1 1 111.61 5.96 -9 1 1 109.64 6.28 9 1 -1 101.87 4.95 9 1 -1 102.98 6.98 -9 1 0 35.80 3.35 -9 1 0 37.51 3.63 9 1 0 33.79 2.77 9 1 0 43.01 4.54 -9 1 -1 188.58 8.03 9 1 1 195.85 9.91 -9 1 -1 190.12 8.06 9 1 1 180.21 6.77 -9 1 -2 8.99 1.82 -9 1 -2 5.10 1.35 -9 1 -2 8.11 1.78 9 1 2 4.89 1.64 -9 1 -2 4.98 1.49 -9 1 -2 9.85 2.01 9 1 2 9.00 1.62 -9 1 -3 224.55 8.52 9 1 3 210.24 10.45 -9 1 -3 205.93 8.22 -9 1 -3 222.78 7.75 -9 1 -3 210.78 8.50 9 1 3 200.20 7.10 -9 1 -4 115.79 5.89 9 1 4 121.61 7.82 -9 1 -4 128.87 6.19 -9 1 -4 114.19 6.10 -9 1 -5 39.54 3.32 -9 1 -5 50.54 3.82 -9 1 -5 44.75 3.68 -9 1 -6 37.30 3.07 -9 1 -6 33.40 3.06 -9 1 -6 32.73 3.26 -9 1 -7 69.61 4.03 -9 1 -7 73.99 4.36 -9 1 -7 71.91 4.52 -9 1 -8 41.95 2.87 -9 1 -8 50.17 3.46 -9 1 -8 49.78 3.56 -9 1 -9 49.69 2.79 -9 1 -9 54.38 3.37 -9 1 -9 54.22 3.37 -9 1 -10 10.72 1.41 -9 1 -10 9.53 1.08 9 2 -12 150.80 3.80 -9 2 11 142.43 4.60 -9 2 11 143.92 4.75 9 2 -11 140.13 4.12 -9 2 10 166.48 5.00 9 2 -10 170.06 5.08 -9 2 10 172.83 5.69 -9 2 10 169.59 5.82 -9 2 9 254.04 7.28 -9 2 9 256.45 7.71 -9 2 9 255.50 7.93 9 2 -9 233.14 6.25 9 2 -8 266.14 7.52 -9 2 8 258.53 8.04 -9 2 8 275.86 8.67 9 2 -8 246.07 6.91 9 2 -7 182.88 6.15 -9 2 7 178.31 6.58 9 2 -7 180.58 6.13 -9 2 7 173.35 6.84 9 2 -7 171.69 5.77 -9 2 6 378.95 10.63 9 2 -6 376.78 10.14 -9 2 6 385.08 11.18 9 2 -6 391.60 10.27 -9 2 5 182.28 6.88 9 2 -5 189.84 6.68 -9 2 5 193.21 7.41 9 2 -5 193.08 6.71 -9 2 4 110.90 5.17 9 2 -4 115.57 5.15 -9 2 4 112.35 5.55 9 2 -4 115.86 5.09 -9 2 3 262.42 8.71 -9 2 3 260.80 8.38 9 2 -3 268.26 8.50 -9 2 3 260.10 8.92 9 2 -3 265.31 8.33 -9 2 2 183.63 7.59 -9 2 2 172.70 6.99 -9 2 2 180.12 6.62 -9 2 2 175.46 7.04 9 2 -2 178.64 6.67 -9 2 1 341.00 10.98 -9 2 1 342.97 10.98 -9 2 1 339.48 10.59 9 2 -1 338.70 14.00 -9 2 1 358.32 9.79 -9 2 1 328.29 10.14 9 2 -1 344.05 9.99 -9 2 0 132.95 6.35 -9 2 0 139.32 6.42 -9 2 0 133.13 6.22 9 2 0 131.75 8.50 9 2 0 134.92 5.72 -9 2 -1 68.48 4.49 -9 2 -1 63.07 4.23 -9 2 -1 65.38 4.30 9 2 1 60.34 3.71 -9 2 -2 156.38 6.84 -9 2 -2 149.83 6.69 -9 2 -2 148.82 6.43 9 2 2 148.43 5.94 -9 2 -3 321.73 10.32 -9 2 -3 320.79 10.39 -9 2 -3 323.05 9.81 -9 2 -4 109.64 5.48 -9 2 -4 117.13 5.73 -9 2 -4 111.34 5.05 -9 2 -5 157.08 6.54 -9 2 -5 155.61 6.59 -9 2 -6 32.95 2.80 -9 2 -6 33.55 2.88 -9 2 -7 105.67 4.83 -9 2 -7 117.42 5.15 -9 2 -8 61.35 3.27 -9 2 -8 65.19 3.56 -9 2 -9 39.80 2.36 -9 2 -9 41.15 2.55 -9 2 -10 3.20 0.64 9 3 -9 54.97 2.13 -9 3 9 57.47 2.53 -9 3 8 13.57 1.39 9 3 -7 17.89 1.51 9 3 -7 16.81 1.22 -9 3 7 17.34 1.66 -9 3 7 18.13 1.53 -9 3 6 141.45 4.83 -9 3 6 138.34 5.05 9 3 -6 131.90 4.13 9 3 -6 141.07 4.71 -9 3 6 145.87 5.21 -9 3 5 31.52 2.43 9 3 -5 29.98 1.84 -9 3 5 35.68 2.68 9 3 -5 31.70 2.18 9 3 -5 29.31 1.87 -9 3 5 30.66 2.35 9 3 -5 30.70 2.14 -9 3 4 12.46 1.69 -9 3 4 11.22 1.48 -9 3 4 10.15 1.67 9 3 -4 10.61 1.43 -9 3 4 9.27 1.39 9 3 -4 9.84 1.30 -9 3 3 43.70 3.25 -9 3 3 37.98 2.68 -9 3 3 42.12 3.13 9 3 -3 41.94 2.74 -9 3 3 39.41 2.68 9 3 -3 42.40 2.68 -9 3 2 52.79 3.74 -9 3 2 55.13 3.28 -9 3 2 49.61 3.42 9 3 -2 55.06 3.10 -9 3 2 55.62 3.19 9 3 -2 52.79 3.05 -9 3 1 76.87 4.04 -9 3 1 88.45 4.57 -9 3 1 93.12 5.04 9 3 -1 90.41 4.10 -9 3 0 52.00 3.29 -9 3 0 46.05 3.27 9 3 0 47.77 2.96 -9 3 0 53.26 3.75 -9 3 -1 90.64 4.72 -9 3 -1 85.69 4.30 -9 3 -1 84.31 4.36 9 3 1 83.36 3.72 9 3 1 83.25 3.93 -9 3 -2 7.93 1.47 -9 3 -2 9.08 1.47 -9 3 -2 7.65 1.39 9 3 2 8.37 1.20 9 3 2 7.75 1.28 -9 3 -3 14.95 1.79 9 3 3 11.87 1.47 9 3 3 13.42 1.43 -9 3 -3 13.32 1.72 -9 3 -4 1.07 0.69 -9 3 -4 0.82 0.86 -9 3 -4 0.25 0.68 9 3 4 -0.93 0.69 9 3 4 -0.43 0.64 -9 3 -5 0.02 0.72 -9 3 -5 0.04 0.57 9 3 5 0.86 0.61 -9 3 -5 0.57 0.54 -9 3 -6 44.18 2.55 -9 3 -7 95.61 3.55 -9 3 -8 16.01 1.20 9 4 -2 44.53 1.87 -9 4 2 48.29 2.31 9 4 -1 30.21 1.58 -9 4 1 30.18 1.91 9 4 0 16.19 1.18 -9 4 0 16.17 1.38 9 4 1 32.79 1.67 -9 4 -1 34.46 1.88 9 4 2 39.07 1.78 -10 -3 5 81.25 2.80 10 -3 -5 70.45 2.83 -10 -3 4 67.68 2.61 -10 -3 4 67.49 2.54 -10 -3 3 45.66 2.28 10 -3 -3 35.07 2.13 -10 -3 2 9.33 1.12 10 -3 -2 8.25 1.02 -10 -3 1 39.11 2.25 -10 -3 0 14.39 1.38 -10 -3 -1 10.45 1.14 -10 -3 -2 16.88 1.34 -10 -3 -2 16.45 1.21 -10 -3 -3 9.98 0.96 -10 -3 -3 10.02 0.96 -10 -2 9 51.49 2.27 10 -2 -9 52.98 2.22 -10 -2 8 66.02 2.94 10 -2 -8 59.48 2.75 10 -2 -8 61.08 2.70 -10 -2 7 179.13 5.62 10 -2 -7 174.67 5.47 10 -2 -7 168.94 5.21 -10 -2 6 230.79 6.86 10 -2 -6 227.75 6.75 -10 -2 6 221.11 6.10 10 -2 -6 218.30 6.39 -10 -2 5 149.83 5.51 10 -2 -5 146.76 5.34 -10 -2 5 148.25 5.12 10 -2 -5 143.56 5.07 10 -2 -4 113.42 4.52 -10 -2 4 117.88 4.81 10 -2 -4 114.08 4.75 -10 -2 4 120.67 4.73 10 -2 -4 106.16 5.18 10 -2 -3 158.44 5.85 10 -2 -3 151.64 5.33 -10 -2 3 155.63 5.73 -10 -2 3 162.99 5.78 10 -2 -2 174.16 6.20 -10 -2 2 160.49 5.72 -10 -2 2 173.75 6.18 -10 -2 2 169.86 5.90 10 -2 -1 148.08 5.67 -10 -2 1 139.88 5.18 -10 -2 1 149.20 5.72 -10 -2 1 142.68 5.23 10 -2 0 87.83 4.14 -10 -2 0 97.67 4.46 10 -2 1 182.31 5.90 -10 -2 -1 188.68 5.92 -10 -2 -1 186.27 6.35 -10 -2 -2 58.08 3.12 -10 -2 -2 65.99 3.47 -10 -2 -3 91.23 3.93 -10 -2 -3 93.54 4.00 -10 -2 -4 27.75 2.12 -10 -2 -4 27.67 2.01 -10 -2 -5 32.88 2.21 -10 -2 -5 33.34 1.94 -10 -2 -6 74.03 3.23 -10 -2 -7 34.50 2.00 -10 -2 -8 40.87 1.95 10 -1 -11 43.34 1.86 10 -1 -10 60.57 2.65 10 -1 -10 53.90 2.26 -10 -1 10 60.87 2.76 10 -1 -9 117.08 4.25 10 -1 -9 113.05 3.98 -10 -1 9 110.39 4.25 10 -1 -8 37.83 2.57 10 -1 -8 40.01 2.51 -10 -1 8 43.79 2.71 -10 -1 8 41.47 2.71 10 -1 -7 133.12 5.08 10 -1 -7 140.34 5.28 -10 -1 7 139.12 4.75 -10 -1 7 130.78 5.08 -10 -1 7 140.22 5.49 -10 -1 6 79.77 3.89 10 -1 -6 87.21 3.96 -10 -1 6 88.38 4.48 -10 -1 6 90.12 4.12 -10 -1 5 122.35 5.13 10 -1 -5 121.78 4.85 -10 -1 5 130.93 5.67 -10 -1 5 119.86 4.88 -10 -1 4 57.01 3.59 -10 -1 4 51.08 3.49 10 -1 -4 46.80 2.96 -10 -1 3 100.59 4.93 10 -1 -3 100.20 7.59 10 -1 -3 87.33 6.34 -10 -1 3 101.86 5.03 10 -1 -3 94.89 4.25 -10 -1 2 5.97 1.46 10 -1 -2 7.57 2.17 10 -1 -2 10.53 2.63 -10 -1 2 5.21 1.35 10 -1 -2 5.07 1.15 10 -1 -1 64.10 6.39 10 -1 -1 63.13 5.54 -10 -1 1 68.36 4.14 -10 -1 1 68.81 4.17 10 -1 0 -1.67 2.11 -10 -1 0 -0.77 1.10 -10 -1 0 -0.58 1.01 10 -1 1 11.77 3.10 -10 -1 -1 13.35 1.71 -10 -1 -1 10.68 1.75 -10 -1 -1 12.45 1.88 10 -1 2 267.91 13.04 -10 -1 -2 300.32 8.65 -10 -1 -2 279.31 8.74 -10 -1 -2 276.90 8.80 -10 -1 -3 28.69 2.47 -10 -1 -3 27.65 2.46 -10 -1 -4 4.39 1.15 -10 -1 -4 3.74 1.05 -10 -1 -4 4.53 1.13 -10 -1 -4 4.91 1.19 -10 -1 -5 45.20 2.94 -10 -1 -5 47.39 2.92 -10 -1 -5 41.09 2.57 -10 -1 -5 43.86 2.76 -10 -1 -6 7.26 1.25 -10 -1 -6 8.80 1.40 -10 -1 -7 30.35 2.19 -10 -1 -7 28.33 2.18 -10 -1 -8 29.31 2.03 -10 -1 -8 28.59 2.01 -10 -1 -9 4.83 0.80 -10 -1 -9 5.77 0.93 10 0 -11 117.48 3.46 -10 0 11 131.27 4.17 10 0 -10 133.91 4.31 -10 0 10 133.33 4.36 -10 0 10 143.84 4.93 -10 0 9 226.92 6.93 -10 0 9 216.87 6.27 10 0 -9 206.17 5.71 10 0 -8 195.97 6.21 -10 0 8 206.31 6.94 -10 0 8 203.09 6.26 10 0 -7 263.52 7.70 -10 0 7 261.73 8.28 -10 0 7 265.83 7.56 10 0 -6 147.93 5.56 -10 0 6 150.18 6.04 -10 0 5 264.72 8.54 10 0 -5 258.43 11.00 10 0 -5 244.00 7.79 -10 0 5 256.15 8.32 -10 0 4 122.48 5.71 10 0 -4 116.40 7.33 10 0 -4 124.62 5.19 -10 0 4 121.96 5.43 -10 0 3 214.28 7.92 10 0 -3 203.98 10.03 10 0 -3 197.90 6.90 10 0 -2 325.64 13.09 -10 0 2 349.72 10.83 10 0 -1 219.66 10.55 -10 0 1 235.52 8.63 -10 0 1 234.11 8.50 10 0 0 78.84 6.10 -10 0 0 76.77 4.64 -10 0 0 76.79 4.67 10 0 1 216.57 10.35 -10 0 -1 235.64 8.03 -10 0 -1 241.96 8.62 -10 0 -1 241.87 8.51 -10 0 -2 38.59 2.90 10 0 2 40.43 4.40 -10 0 -2 30.48 2.65 -10 0 -2 31.07 2.93 -10 0 -2 36.49 3.06 -10 0 -3 162.32 6.10 -10 0 -3 159.81 6.67 -10 0 -3 168.62 6.48 -10 0 -3 167.65 6.54 -10 0 -4 47.30 2.94 -10 0 -4 44.50 3.33 -10 0 -4 45.80 3.10 -10 0 -4 44.84 3.16 -10 0 -5 38.52 2.99 -10 0 -5 39.36 2.91 -10 0 -6 224.67 7.44 -10 0 -6 220.35 7.34 -10 0 -6 226.38 7.28 -10 0 -7 147.64 5.43 -10 0 -7 151.84 5.52 -10 0 -8 71.09 3.26 -10 0 -8 79.73 3.62 -10 0 -9 8.43 0.98 -10 0 -9 11.16 1.29 10 1 -10 58.78 2.32 10 1 -10 56.33 2.27 -10 1 10 64.14 2.85 10 1 -9 101.06 3.52 -10 1 9 112.12 4.30 10 1 -9 110.57 3.89 -10 1 8 39.63 2.44 10 1 -8 32.68 2.04 -10 1 8 37.14 2.51 10 1 -8 37.95 2.38 -10 1 7 125.38 5.05 -10 1 7 124.71 5.01 10 1 -7 127.73 4.78 -10 1 6 96.17 4.61 10 1 -6 88.29 3.82 -10 1 6 94.18 4.32 10 1 -6 89.98 4.08 -10 1 5 110.89 5.13 10 1 -5 114.89 4.74 10 1 -5 103.61 4.23 10 1 -5 106.09 4.56 -10 1 5 110.14 4.78 -10 1 4 64.73 3.94 10 1 -4 55.77 3.08 10 1 -4 55.35 3.24 -10 1 4 60.26 3.45 10 1 -4 67.56 5.26 -10 1 3 95.59 5.02 10 1 -3 88.03 3.99 10 1 -3 98.38 4.45 -10 1 3 102.37 4.49 10 1 -3 102.75 6.62 -10 1 2 3.54 1.23 10 1 -2 4.87 1.08 10 1 -2 4.12 0.94 -10 1 1 63.94 4.13 10 1 -1 54.80 3.06 10 1 -1 59.18 3.39 -10 1 0 -0.23 0.98 -10 1 0 0.32 0.82 10 1 0 0.49 0.62 -10 1 0 1.70 1.10 10 1 0 0.90 0.75 -10 1 -1 8.26 1.58 10 1 1 11.19 1.49 -10 1 -1 8.68 1.66 -10 1 -1 11.21 1.61 -10 1 -2 263.86 8.71 -10 1 -2 281.81 9.24 -10 1 -2 280.33 8.22 10 1 2 265.77 7.77 -10 1 -3 30.19 2.66 -10 1 -3 30.07 2.84 -10 1 -3 33.31 2.74 10 1 3 32.89 2.35 -10 1 -4 6.11 1.27 -10 1 -4 6.73 1.57 -10 1 -4 8.11 1.50 -10 1 -5 42.54 2.87 -10 1 -5 48.75 3.33 -10 1 -5 47.60 3.12 -10 1 -6 6.68 1.17 -10 1 -6 5.54 1.24 -10 1 -6 9.65 1.50 -10 1 -7 25.39 1.82 -10 1 -7 30.21 2.35 -10 1 -8 24.88 1.55 -10 1 -8 29.24 2.10 -10 1 -9 3.77 0.76 10 2 -9 40.90 1.86 -10 2 9 45.21 2.23 -10 2 8 53.59 2.45 10 2 -8 49.67 2.11 -10 2 8 57.61 2.70 -10 2 8 50.33 2.30 -10 2 8 51.52 2.70 -10 2 7 181.97 5.63 10 2 -7 171.54 4.93 -10 2 7 179.67 5.78 -10 2 7 171.27 5.02 -10 2 7 185.73 5.81 -10 2 6 234.54 6.77 -10 2 6 245.76 7.28 10 2 -6 234.66 6.38 -10 2 6 247.72 7.50 10 2 -6 244.19 6.61 -10 2 6 233.25 6.32 -10 2 6 237.31 7.03 -10 2 5 136.08 5.29 10 2 -5 132.01 4.65 -10 2 5 145.40 5.66 10 2 -5 135.96 4.73 -10 2 5 132.23 4.47 10 2 -5 130.02 4.75 -10 2 5 132.45 5.03 -10 2 4 119.83 5.09 -10 2 4 121.90 5.27 10 2 -4 120.40 4.48 10 2 -4 124.40 4.69 -10 2 4 118.84 4.78 -10 2 3 178.35 6.50 -10 2 3 176.65 6.57 -10 2 3 172.39 5.93 10 2 -3 177.14 5.77 10 2 -3 176.02 5.92 -10 2 2 162.28 6.31 -10 2 2 172.20 6.49 -10 2 2 174.72 6.08 10 2 -2 164.93 5.57 10 2 -2 171.38 5.82 -10 2 1 144.80 5.84 -10 2 1 137.92 5.46 -10 2 1 131.52 5.61 10 2 -1 131.80 4.90 10 2 -1 138.63 5.18 -10 2 0 89.45 4.49 -10 2 0 88.70 4.33 -10 2 0 86.37 4.34 10 2 0 83.03 3.75 10 2 0 81.41 3.86 -10 2 -1 167.82 6.29 -10 2 -1 171.42 6.32 -10 2 -1 171.92 6.15 10 2 1 154.20 5.32 10 2 1 164.13 5.64 -10 2 -2 57.20 3.49 -10 2 -2 54.90 3.39 -10 2 -2 57.09 3.22 10 2 2 53.79 3.01 -10 2 -3 94.43 4.42 -10 2 -3 95.22 4.43 -10 2 -3 86.52 3.81 10 2 3 87.57 3.75 -10 2 -4 32.53 2.49 -10 2 -4 32.77 2.48 10 2 4 27.59 1.99 -10 2 -5 44.63 2.78 -10 2 -5 46.10 2.45 -10 2 -5 43.12 2.67 -10 2 -6 78.52 3.48 -10 2 -6 75.38 3.34 -10 2 -7 34.41 2.08 -10 2 -7 31.37 1.86 -10 3 5 68.13 2.72 10 3 -5 69.23 2.57 -10 3 4 78.66 3.25 10 3 -4 80.09 2.91 -10 3 4 75.61 3.06 -10 3 3 41.59 2.41 10 3 -3 40.88 2.10 -10 3 3 39.13 2.36 10 3 -3 38.63 1.83 -10 3 2 11.22 1.30 10 3 -2 8.61 1.05 -10 3 2 7.89 1.22 -10 3 2 9.27 1.08 -10 3 1 34.15 2.23 -10 3 1 32.85 2.01 -10 3 1 36.94 2.47 10 3 -1 37.28 2.04 -10 3 0 17.42 1.50 -10 3 0 19.22 1.73 10 3 0 18.38 1.44 -10 3 -1 8.66 1.10 -10 3 -1 7.65 1.18 10 3 1 9.60 1.06 -10 3 -2 18.02 1.49 -10 3 -2 17.26 1.49 10 3 2 16.59 1.32 -10 3 -3 6.88 0.93 -10 3 -3 6.90 0.85 10 3 3 7.24 0.88 -10 3 -4 2.42 0.53 11 -2 -5 23.26 1.42 11 -2 -4 6.68 0.82 -11 -2 4 5.49 0.74 11 -2 -3 33.97 1.89 -11 -2 3 36.06 2.00 11 -2 -2 0.23 0.53 -11 -2 2 0.29 0.48 -11 -2 1 1.48 0.61 -11 -2 0 6.87 1.00 -11 -2 -1 11.96 1.21 -11 -2 -2 6.43 0.85 -11 -1 8 172.05 4.69 11 -1 -7 112.74 3.59 -11 -1 7 117.96 4.04 11 -1 -7 109.22 3.55 11 -1 -6 154.54 4.72 -11 -1 6 159.96 5.12 11 -1 -6 146.44 4.52 11 -1 -5 119.16 4.29 -11 -1 5 123.71 4.20 -11 -1 5 123.46 4.59 11 -1 -5 118.47 4.09 -11 -1 4 256.91 6.98 11 -1 -4 234.76 6.50 -11 -1 4 250.92 7.23 -11 -1 3 169.09 5.60 -11 -1 3 165.29 5.69 11 -1 -3 154.88 4.97 -11 -1 2 193.53 6.23 -11 -1 2 192.39 6.26 11 -1 -2 182.43 5.34 -11 -1 1 67.23 3.49 -11 -1 1 61.73 3.32 -11 -1 0 117.38 4.66 -11 -1 0 113.84 4.52 -11 -1 -1 188.25 5.96 -11 -1 -1 169.71 5.62 -11 -1 -2 80.34 3.57 -11 -1 -2 79.68 3.45 -11 -1 -3 95.58 3.41 -11 -1 -3 91.27 3.63 -11 -1 -3 88.98 3.46 -11 -1 -4 26.73 1.74 -11 -1 -5 66.04 2.66 11 0 -8 3.01 0.65 -11 0 8 2.96 0.63 -11 0 7 2.19 0.74 11 0 -7 0.93 0.54 11 0 -6 13.13 1.31 -11 0 6 11.32 1.39 11 0 -5 5.44 0.99 -11 0 5 4.02 1.00 11 0 -4 0.67 0.64 -11 0 4 1.76 0.88 11 0 -3 4.14 0.92 -11 0 3 3.07 0.97 -11 0 2 6.89 1.17 11 0 -2 6.21 1.03 -11 0 2 6.31 1.20 -11 0 1 2.34 0.83 11 0 -1 2.59 0.73 -11 0 1 1.29 0.92 -11 0 1 1.59 0.84 -11 0 1 2.66 0.77 -11 0 0 14.22 1.73 -11 0 0 12.69 1.48 11 0 0 13.84 1.38 -11 0 -1 11.88 1.63 -11 0 -1 12.61 1.44 11 0 1 12.52 1.28 -11 0 -2 6.47 1.18 -11 0 -2 4.37 0.87 -11 0 -3 141.96 5.23 -11 0 -4 13.58 1.48 -11 0 -4 11.51 1.24 -11 0 -5 6.23 0.99 -11 0 -5 7.77 1.05 -11 0 -6 -0.34 0.46 -11 0 -6 0.65 0.45 -11 1 7 133.99 4.30 11 1 -7 129.93 3.85 -11 1 6 153.74 4.98 -11 1 6 147.94 4.50 11 1 -6 147.57 4.44 -11 1 5 112.50 4.29 -11 1 5 107.45 4.07 -11 1 5 109.49 4.23 11 1 -5 101.83 3.72 -11 1 4 236.23 6.91 -11 1 4 249.93 7.04 -11 1 4 242.85 7.05 11 1 -4 236.62 6.42 -11 1 3 161.25 5.44 -11 1 3 158.13 5.50 -11 1 3 150.10 5.41 11 1 -3 156.29 4.97 -11 1 2 183.30 5.88 -11 1 2 188.96 6.22 -11 1 2 180.21 6.07 11 1 -2 180.76 5.49 -11 1 1 72.20 3.37 -11 1 1 65.93 3.53 -11 1 1 67.43 3.49 -11 1 0 118.78 4.82 -11 1 0 114.02 4.20 -11 1 0 114.70 4.59 -11 1 -1 184.76 6.18 -11 1 -1 172.21 5.12 -11 1 -1 179.41 5.84 -11 1 -2 84.30 3.94 -11 1 -2 86.36 3.70 -11 1 -3 89.46 3.93 -11 1 -3 87.61 3.58 -11 1 -4 24.19 1.91 -11 1 -4 26.09 1.74 -11 1 -5 69.88 3.09 -11 1 -6 87.39 3.15 -11 2 5 27.35 1.69 -11 2 4 6.54 0.94 -11 2 4 4.47 0.74 -11 2 4 6.59 0.93 11 2 -4 6.35 0.79 -11 2 3 38.54 2.17 11 2 -3 32.48 1.60 -11 2 3 37.06 2.19 -11 2 3 35.68 2.07 11 2 -3 35.47 1.85 11 2 -2 0.60 0.40 -11 2 2 1.14 0.54 -11 2 2 1.08 0.59 11 2 -2 1.38 0.58 11 2 -1 0.09 0.38 -11 2 1 0.65 0.50 -11 2 0 6.33 0.97 -11 2 0 5.14 0.84 -11 2 0 5.24 0.85 -11 2 -1 10.68 1.17 -11 2 -1 10.76 1.09 -11 2 -2 8.25 0.99 -11 2 -2 6.85 0.95 -11 2 -2 6.26 0.86 -11 2 -3 49.37 2.26 0 0 0 0.00 0.00 TITL SD-111-2alc in P2(1) REM P2(1) (#4 in standard setting) CELL 1.54184 9.524716 4.931391 15.773171 90.0000 92.4023 90.0000 ZERR 2.00 0.000108 0.000052 0.000176 0.0000 0.0010 0.0000 LATT -1 SYMM -x, y+1/2,-z SFAC C H O Br UNIT 30.00 46.00 2.00 2.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 57859 _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 1.575 _oxdiff_exptl_absorpt_empirical_full_min 0.665