data_sa_i_ke_benz100k_0m_a _audit_creation_date 2019-05-05 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2018/3' _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. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C23 H20 N2' _chemical_formula_sum 'C23 H20 N2' _chemical_formula_weight 324.41 _chemical_absolute_configuration ? _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' 0.0181 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' 'N' 'N' 0.0311 0.0180 '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 9 _space_group_name_H-M_alt 'C 1 c 1' _space_group_name_Hall 'C -2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 6.9727(11) _cell_length_b 19.869(3) _cell_length_c 12.956(2) _cell_angle_alpha 90 _cell_angle_beta 91.013(4) _cell_angle_gamma 90 _cell_volume 1794.7(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9853 _cell_measurement_temperature 101.0 _cell_measurement_theta_max 72.47 _cell_measurement_theta_min 4.45 _shelx_estimated_absorpt_T_max 0.973 _shelx_estimated_absorpt_T_min 0.909 _exptl_absorpt_coefficient_mu 0.541 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.6098 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1193 before and 0.0685 after correction. The Ratio of minimum to maximum transmission is 0.8092. The \l/2 correction factor is Not present.' _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.201 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description 'NEEDLE' _exptl_crystal_F_000 688 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0431 _diffrn_reflns_av_unetI/netI 0.0385 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 12501 _diffrn_reflns_point_group_measured_fraction_full 0.935 _diffrn_reflns_point_group_measured_fraction_max 0.912 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.584 _diffrn_reflns_theta_min 4.450 _diffrn_ambient_temperature 101.0 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.835 _reflns_Friedel_fraction_full 0.870 _reflns_Friedel_fraction_max 0.833 _reflns_number_gt 3248 _reflns_number_total 3254 _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 V8.38A (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.38A (?, 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 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 0.355 _refine_diff_density_min -0.269 _refine_diff_density_rms 0.064 _refine_ls_abs_structure_details ; Flack x determined using 1464 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.11(16) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 227 _refine_ls_number_reflns 3254 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0354 _refine_ls_R_factor_gt 0.0353 _refine_ls_restrained_S_all 1.104 _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^)+(0.0475P)^2^+0.5554P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0871 _refine_ls_wR_factor_ref 0.0871 _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 Secondary CH2 refined with riding coordinates: C17(H17A,H17B) 2.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23) 2.c Idealised Me refined as rotating group: C16(H16A,H16B,H16C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _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 N1 N 0.4422(2) 0.59667(8) 0.46044(13) 0.0194(3) Uani 1 1 d . . . . . N2 N 0.7246(2) 0.64110(8) 0.50377(13) 0.0212(4) Uani 1 1 d . . . . . C1 C 0.6279(3) 0.60803(9) 0.43132(16) 0.0206(4) Uani 1 1 d . . . . . C2 C 0.7088(3) 0.58912(10) 0.33079(16) 0.0210(4) Uani 1 1 d . . . . . C3 C 0.6674(3) 0.52831(10) 0.28058(17) 0.0230(4) Uani 1 1 d . . . . . H3 H 0.583624 0.496680 0.311281 0.028 Uiso 1 1 calc R . . . . C4 C 0.7488(3) 0.51418(10) 0.18581(17) 0.0263(5) Uani 1 1 d . . . . . H4 H 0.720245 0.472784 0.152223 0.032 Uiso 1 1 calc R . . . . C5 C 0.8715(3) 0.55993(11) 0.13956(18) 0.0288(5) Uani 1 1 d . . . . . H5 H 0.924777 0.550209 0.074240 0.035 Uiso 1 1 calc R . . . . C6 C 0.9157(3) 0.62005(12) 0.18973(18) 0.0291(5) Uani 1 1 d . . . . . H6 H 1.000644 0.651297 0.159073 0.035 Uiso 1 1 calc R . . . . C7 C 0.8353(3) 0.63438(10) 0.28487(18) 0.0251(4) Uani 1 1 d . . . . . H7 H 0.866758 0.675341 0.319010 0.030 Uiso 1 1 calc R . . . . C8 C 0.5976(3) 0.65105(9) 0.58327(16) 0.0209(4) Uani 1 1 d . . . . . C9 C 0.6611(3) 0.68640(9) 0.67768(16) 0.0223(4) Uani 1 1 d . . . . . C10 C 0.8146(3) 0.73201(10) 0.67175(18) 0.0258(5) Uani 1 1 d . . . . . H10 H 0.873928 0.739627 0.607350 0.031 Uiso 1 1 calc R . . . . C11 C 0.8802(3) 0.76596(10) 0.75875(19) 0.0305(5) Uani 1 1 d . . . . . H11 H 0.984250 0.796575 0.753584 0.037 Uiso 1 1 calc R . . . . C12 C 0.7949(3) 0.75559(10) 0.85355(19) 0.0305(5) Uani 1 1 d . . . . . H12 H 0.839417 0.779334 0.912946 0.037 Uiso 1 1 calc R . . . . C13 C 0.6444(3) 0.71029(11) 0.86081(19) 0.0294(5) Uani 1 1 d . . . . . H13 H 0.586090 0.702873 0.925545 0.035 Uiso 1 1 calc R . . . . C14 C 0.5781(3) 0.67557(10) 0.77375(17) 0.0260(4) Uani 1 1 d . . . . . H14 H 0.475814 0.644324 0.779725 0.031 Uiso 1 1 calc R . . . . C15 C 0.4202(3) 0.62421(9) 0.55778(16) 0.0205(4) Uani 1 1 d . . . . . C16 C 0.2316(3) 0.62446(12) 0.61036(19) 0.0306(5) Uani 1 1 d . . . . . H16A H 0.130658 0.638388 0.561281 0.046 Uiso 1 1 calc GR . . . . H16B H 0.236607 0.656024 0.668474 0.046 Uiso 1 1 calc GR . . . . H16C H 0.203616 0.579146 0.635880 0.046 Uiso 1 1 calc GR . . . . C17 C 0.2876(3) 0.56624(9) 0.39910(16) 0.0217(4) Uani 1 1 d . . . . . H17A H 0.317052 0.571348 0.325040 0.026 Uiso 1 1 calc R . . . . H17B H 0.167292 0.591053 0.412003 0.026 Uiso 1 1 calc R . . . . C18 C 0.2557(3) 0.49236(9) 0.42185(16) 0.0206(4) Uani 1 1 d . . . . . C19 C 0.1194(3) 0.45802(10) 0.36260(16) 0.0229(4) Uani 1 1 d . . . . . H19 H 0.049453 0.481137 0.309952 0.027 Uiso 1 1 calc R . . . . C20 C 0.0849(3) 0.39020(11) 0.37982(17) 0.0267(5) Uani 1 1 d . . . . . H20 H -0.007893 0.367078 0.338592 0.032 Uiso 1 1 calc R . . . . C21 C 0.1851(3) 0.35599(11) 0.45693(17) 0.0280(5) Uani 1 1 d . . . . . H21 H 0.161214 0.309588 0.468778 0.034 Uiso 1 1 calc R . . . . C22 C 0.3207(3) 0.39014(10) 0.51664(17) 0.0269(5) Uani 1 1 d . . . . . H22 H 0.389519 0.367041 0.569755 0.032 Uiso 1 1 calc R . . . . C23 C 0.3564(3) 0.45800(10) 0.49909(17) 0.0251(4) Uani 1 1 d . . . . . H23 H 0.449891 0.480990 0.539997 0.030 Uiso 1 1 calc R . . . . 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 N1 0.0165(8) 0.0183(7) 0.0231(8) 0.0008(6) -0.0054(7) -0.0016(6) N2 0.0190(8) 0.0176(7) 0.0269(9) 0.0008(6) -0.0046(7) -0.0009(6) C1 0.0181(9) 0.0176(9) 0.0259(10) 0.0011(8) -0.0030(8) -0.0013(7) C2 0.0175(9) 0.0204(9) 0.0248(10) 0.0007(7) -0.0041(8) 0.0010(7) C3 0.0200(9) 0.0210(9) 0.0276(10) 0.0019(8) -0.0055(8) -0.0010(7) C4 0.0242(10) 0.0263(11) 0.0281(11) -0.0035(8) -0.0080(9) 0.0005(8) C5 0.0256(11) 0.0356(11) 0.0250(10) -0.0002(9) -0.0014(9) 0.0000(9) C6 0.0252(11) 0.0306(11) 0.0316(12) 0.0016(9) 0.0015(9) -0.0050(8) C7 0.0210(10) 0.0238(10) 0.0306(11) -0.0009(8) -0.0012(9) -0.0032(8) C8 0.0204(9) 0.0164(8) 0.0257(10) 0.0011(7) -0.0029(8) 0.0013(7) C9 0.0208(9) 0.0155(9) 0.0304(11) -0.0005(7) -0.0070(8) 0.0027(7) C10 0.0265(11) 0.0189(9) 0.0317(11) 0.0035(8) -0.0083(9) -0.0005(8) C11 0.0318(12) 0.0167(9) 0.0426(13) 0.0008(9) -0.0122(10) -0.0034(9) C12 0.0336(12) 0.0205(9) 0.0370(12) -0.0088(9) -0.0121(10) 0.0057(8) C13 0.0294(11) 0.0285(10) 0.0301(12) -0.0081(9) -0.0035(9) 0.0058(9) C14 0.0228(10) 0.0243(9) 0.0309(11) -0.0037(8) -0.0026(8) 0.0006(8) C15 0.0201(9) 0.0186(8) 0.0227(10) 0.0032(7) -0.0026(8) 0.0002(7) C16 0.0221(11) 0.0378(12) 0.0320(12) -0.0027(9) -0.0008(9) -0.0025(9) C17 0.0188(9) 0.0214(9) 0.0247(10) 0.0022(8) -0.0068(8) -0.0024(7) C18 0.0175(9) 0.0226(9) 0.0215(10) 0.0020(8) -0.0005(8) -0.0017(7) C19 0.0202(10) 0.0265(10) 0.0219(10) 0.0004(8) -0.0017(8) -0.0032(8) C20 0.0257(10) 0.0275(10) 0.0269(11) -0.0041(8) 0.0009(9) -0.0080(8) C21 0.0338(12) 0.0219(10) 0.0284(11) 0.0004(8) 0.0040(9) -0.0065(9) C22 0.0288(12) 0.0247(10) 0.0271(12) 0.0062(9) -0.0032(9) -0.0008(9) C23 0.0245(10) 0.0243(9) 0.0262(10) 0.0027(8) -0.0073(9) -0.0036(8) _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 N1 C1 1.374(3) . ? N1 C15 1.386(3) . ? N1 C17 1.459(2) . ? N2 C1 1.321(3) . ? N2 C8 1.384(3) . ? C1 C2 1.477(3) . ? C2 C3 1.400(3) . ? C2 C7 1.400(3) . ? C3 H3 0.9500 . ? C3 C4 1.390(3) . ? C4 H4 0.9500 . ? C4 C5 1.391(3) . ? C5 H5 0.9500 . ? C5 C6 1.392(3) . ? C6 H6 0.9500 . ? C6 C7 1.392(3) . ? C7 H7 0.9500 . ? C8 C9 1.472(3) . ? C8 C15 1.382(3) . ? C9 C10 1.405(3) . ? C9 C14 1.399(3) . ? C10 H10 0.9500 . ? C10 C11 1.384(3) . ? C11 H11 0.9500 . ? C11 C12 1.389(4) . ? C12 H12 0.9500 . ? C12 C13 1.387(3) . ? C13 H13 0.9500 . ? C13 C14 1.394(3) . ? C14 H14 0.9500 . ? C15 C16 1.491(3) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.514(3) . ? C18 C19 1.390(3) . ? C18 C23 1.391(3) . ? C19 H19 0.9500 . ? C19 C20 1.388(3) . ? C20 H20 0.9500 . ? C20 C21 1.387(3) . ? C21 H21 0.9500 . ? C21 C22 1.388(3) . ? C22 H22 0.9500 . ? C22 C23 1.390(3) . ? C23 H23 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C15 107.77(16) . . ? C1 N1 C17 127.54(17) . . ? C15 N1 C17 124.52(17) . . ? C1 N2 C8 105.93(17) . . ? N1 C1 C2 125.23(17) . . ? N2 C1 N1 111.00(18) . . ? N2 C1 C2 123.71(19) . . ? C3 C2 C1 123.39(18) . . ? C7 C2 C1 117.69(18) . . ? C7 C2 C3 118.9(2) . . ? C2 C3 H3 120.0 . . ? C4 C3 C2 120.0(2) . . ? C4 C3 H3 120.0 . . ? C3 C4 H4 119.6 . . ? C3 C4 C5 120.81(19) . . ? C5 C4 H4 119.6 . . ? C4 C5 H5 120.3 . . ? C4 C5 C6 119.5(2) . . ? C6 C5 H5 120.3 . . ? C5 C6 H6 120.0 . . ? C5 C6 C7 120.0(2) . . ? C7 C6 H6 120.0 . . ? C2 C7 H7 119.6 . . ? C6 C7 C2 120.8(2) . . ? C6 C7 H7 119.6 . . ? N2 C8 C9 119.97(18) . . ? C15 C8 N2 110.42(18) . . ? C15 C8 C9 129.61(19) . . ? C10 C9 C8 118.71(19) . . ? C14 C9 C8 122.91(18) . . ? C14 C9 C10 118.37(19) . . ? C9 C10 H10 119.6 . . ? C11 C10 C9 120.7(2) . . ? C11 C10 H10 119.6 . . ? C10 C11 H11 119.8 . . ? C10 C11 C12 120.5(2) . . ? C12 C11 H11 119.8 . . ? C11 C12 H12 120.3 . . ? C13 C12 C11 119.5(2) . . ? C13 C12 H12 120.3 . . ? C12 C13 H13 119.8 . . ? C12 C13 C14 120.4(2) . . ? C14 C13 H13 119.8 . . ? C9 C14 H14 119.7 . . ? C13 C14 C9 120.5(2) . . ? C13 C14 H14 119.7 . . ? N1 C15 C16 121.99(18) . . ? C8 C15 N1 104.87(18) . . ? C8 C15 C16 133.0(2) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N1 C17 H17A 108.8 . . ? N1 C17 H17B 108.8 . . ? N1 C17 C18 113.92(16) . . ? H17A C17 H17B 107.7 . . ? C18 C17 H17A 108.8 . . ? C18 C17 H17B 108.8 . . ? C19 C18 C17 118.02(17) . . ? C19 C18 C23 119.19(17) . . ? C23 C18 C17 122.79(17) . . ? C18 C19 H19 119.8 . . ? C20 C19 C18 120.46(19) . . ? C20 C19 H19 119.8 . . ? C19 C20 H20 119.8 . . ? C21 C20 C19 120.32(19) . . ? C21 C20 H20 119.8 . . ? C20 C21 H21 120.3 . . ? C20 C21 C22 119.45(19) . . ? C22 C21 H21 120.3 . . ? C21 C22 H22 119.8 . . ? C21 C22 C23 120.31(19) . . ? C23 C22 H22 119.8 . . ? C18 C23 H23 119.9 . . ? C22 C23 C18 120.28(18) . . ? C22 C23 H23 119.9 . . ? _shelx_res_file ; TITL SA_I_KE_BENZ100K_0m_a.res in Cc sa_i_ke_benz100k_0m_a.res created by SHELXL-2018/3 at 20:24:29 on 05-May-2019 REM Old TITL SA_I_KE_BENZ100K_0m in Cc REM SHELXT solution in Cc REM R1 0.085, Rweak 0.033, Alpha 0.001, Orientation as input REM Flack x = 0.153 ( 0.150 ) from Parsons' quotients REM Formula found by SHELXT: C23 N2 CELL 1.54178 6.9727 19.869 12.9562 90 91.013 90 ZERR 4 0.0011 0.003 0.002 0 0.004 0 LATT -7 SYMM +X,-Y,0.5+Z SFAC C H N UNIT 92 80 8 L.S. 10 PLAN 20 SIZE 0.05 0.12 0.18 TEMP -172.15 BOND $H LIST 6 fmap 2 ACTA REM REM REM WGHT 0.047500 0.555400 FVAR 0.58486 N1 3 0.442188 0.596671 0.460438 11.00000 0.01654 0.01832 = 0.02306 0.00076 -0.00541 -0.00157 N2 3 0.724614 0.641103 0.503773 11.00000 0.01903 0.01760 = 0.02691 0.00083 -0.00461 -0.00091 C1 1 0.627900 0.608033 0.431320 11.00000 0.01813 0.01760 = 0.02587 0.00108 -0.00301 -0.00131 C2 1 0.708810 0.589124 0.330787 11.00000 0.01746 0.02041 = 0.02482 0.00069 -0.00410 0.00096 C3 1 0.667388 0.528310 0.280582 11.00000 0.02003 0.02102 = 0.02760 0.00186 -0.00554 -0.00101 AFIX 43 H3 2 0.583624 0.496680 0.311281 11.00000 -1.20000 AFIX 0 C4 1 0.748787 0.514183 0.185811 11.00000 0.02415 0.02634 = 0.02814 -0.00355 -0.00802 0.00049 AFIX 43 H4 2 0.720245 0.472784 0.152223 11.00000 -1.20000 AFIX 0 C5 1 0.871530 0.559932 0.139560 11.00000 0.02559 0.03564 = 0.02496 -0.00022 -0.00141 0.00002 AFIX 43 H5 2 0.924777 0.550209 0.074240 11.00000 -1.20000 AFIX 0 C6 1 0.915693 0.620047 0.189732 11.00000 0.02525 0.03065 = 0.03158 0.00158 0.00152 -0.00499 AFIX 43 H6 2 1.000644 0.651297 0.159073 11.00000 -1.20000 AFIX 0 C7 1 0.835345 0.634381 0.284871 11.00000 0.02099 0.02379 = 0.03058 -0.00092 -0.00122 -0.00325 AFIX 43 H7 2 0.866758 0.675341 0.319010 11.00000 -1.20000 AFIX 0 C8 1 0.597625 0.651053 0.583268 11.00000 0.02043 0.01636 = 0.02572 0.00113 -0.00289 0.00125 C9 1 0.661113 0.686396 0.677677 11.00000 0.02084 0.01547 = 0.03036 -0.00051 -0.00704 0.00269 C10 1 0.814580 0.732011 0.671748 11.00000 0.02650 0.01888 = 0.03172 0.00350 -0.00827 -0.00048 AFIX 43 H10 2 0.873928 0.739627 0.607350 11.00000 -1.20000 AFIX 0 C11 1 0.880197 0.765964 0.758747 11.00000 0.03178 0.01671 = 0.04264 0.00081 -0.01218 -0.00337 AFIX 43 H11 2 0.984250 0.796575 0.753584 11.00000 -1.20000 AFIX 0 C12 1 0.794949 0.755588 0.853551 11.00000 0.03358 0.02052 = 0.03700 -0.00885 -0.01210 0.00574 AFIX 43 H12 2 0.839417 0.779334 0.912946 11.00000 -1.20000 AFIX 0 C13 1 0.644407 0.710288 0.860813 11.00000 0.02937 0.02845 = 0.03011 -0.00808 -0.00349 0.00577 AFIX 43 H13 2 0.586090 0.702873 0.925545 11.00000 -1.20000 AFIX 0 C14 1 0.578136 0.675575 0.773750 11.00000 0.02277 0.02431 = 0.03093 -0.00366 -0.00259 0.00060 AFIX 43 H14 2 0.475814 0.644324 0.779725 11.00000 -1.20000 AFIX 0 C15 1 0.420157 0.624210 0.557779 11.00000 0.02010 0.01860 = 0.02269 0.00320 -0.00260 0.00021 C16 1 0.231593 0.624464 0.610362 11.00000 0.02208 0.03776 = 0.03202 -0.00274 -0.00084 -0.00253 AFIX 137 H16A 2 0.130658 0.638388 0.561281 11.00000 -1.50000 H16B 2 0.236607 0.656024 0.668474 11.00000 -1.50000 H16C 2 0.203616 0.579146 0.635880 11.00000 -1.50000 AFIX 0 C17 1 0.287635 0.566238 0.399102 11.00000 0.01875 0.02145 = 0.02475 0.00222 -0.00683 -0.00235 AFIX 23 H17A 2 0.317052 0.571348 0.325040 11.00000 -1.20000 H17B 2 0.167292 0.591053 0.412003 11.00000 -1.20000 AFIX 0 C18 1 0.255679 0.492365 0.421853 11.00000 0.01745 0.02264 = 0.02154 0.00197 -0.00051 -0.00172 C19 1 0.119420 0.458020 0.362600 11.00000 0.02018 0.02654 = 0.02189 0.00039 -0.00170 -0.00316 AFIX 43 H19 2 0.049453 0.481137 0.309952 11.00000 -1.20000 AFIX 0 C20 1 0.084876 0.390197 0.379818 11.00000 0.02570 0.02747 = 0.02690 -0.00406 0.00089 -0.00803 AFIX 43 H20 2 -0.007893 0.367078 0.338592 11.00000 -1.20000 AFIX 0 C21 1 0.185143 0.355995 0.456930 11.00000 0.03375 0.02193 = 0.02836 0.00043 0.00399 -0.00654 AFIX 43 H21 2 0.161214 0.309588 0.468778 11.00000 -1.20000 AFIX 0 C22 1 0.320746 0.390143 0.516643 11.00000 0.02882 0.02474 = 0.02706 0.00615 -0.00318 -0.00083 AFIX 43 H22 2 0.389519 0.367041 0.569755 11.00000 -1.20000 AFIX 0 C23 1 0.356387 0.457997 0.499087 11.00000 0.02449 0.02432 = 0.02623 0.00266 -0.00732 -0.00357 AFIX 43 H23 2 0.449891 0.480990 0.539997 11.00000 -1.20000 AFIX 0 HKLF 4 REM SA_I_KE_BENZ100K_0m_a.res in Cc REM wR2 = 0.0871, GooF = S = 1.104, Restrained GooF = 1.104 for all data REM R1 = 0.0353 for 3248 Fo > 4sig(Fo) and 0.0354 for all 3254 data REM 227 parameters refined using 2 restraints END WGHT 0.0475 0.5554 REM Highest difference peak 0.355, deepest hole -0.269, 1-sigma level 0.064 Q1 1 0.1033 0.6746 0.5336 11.00000 0.05 0.36 Q2 1 0.0051 0.5797 0.5675 11.00000 0.05 0.18 Q3 1 0.9762 0.7376 0.1143 11.00000 0.05 0.17 Q4 1 0.0582 0.2600 0.5602 11.00000 0.05 0.16 Q5 1 0.8062 0.4219 0.1231 11.00000 0.05 0.15 Q6 1 0.6720 0.4060 0.3995 11.00000 0.05 0.15 Q7 1 0.5781 0.4344 0.3821 11.00000 0.05 0.14 Q8 1 0.9287 0.7421 1.0232 11.00000 0.05 0.14 Q9 1 0.2988 0.6295 0.3148 11.00000 0.05 0.14 Q10 1 0.6532 0.7158 0.3595 11.00000 0.05 0.14 Q11 1 0.4276 0.6100 0.2846 11.00000 0.05 0.13 Q12 1 -0.0029 0.6251 0.5004 11.00000 0.05 0.13 Q13 1 0.4690 0.5142 0.3802 11.00000 0.05 0.13 Q14 1 0.0497 0.5785 0.4871 11.00000 0.05 0.13 Q15 1 -0.0363 0.2668 0.5056 11.00000 0.05 0.13 Q16 1 0.7449 0.6239 0.7442 11.00000 0.05 0.13 Q17 1 0.6938 0.7025 0.2822 11.00000 0.05 0.13 Q18 1 0.5007 0.4617 0.3478 11.00000 0.05 0.13 Q19 1 1.0464 0.7910 0.9844 11.00000 0.05 0.13 Q20 1 1.0951 0.7929 0.8112 11.00000 0.05 0.13 ; _shelx_res_checksum 30227 _shelx_hkl_file ; 2 0 0 4061.99 232.68 -2 0 0 3797.72 232.08 -4 0 0 681.93 38.20 -4 0 0 627.94 55.99 -4 0 0 671.83 38.30 4 0 0 736.03 38.20 4 0 0 605.34 54.49 -6 0 0 92.99 6.10 -6 0 0 98.09 6.00 6 0 0 94.69 5.80 -8 0 0 18.00 1.40 1 -1 0 565.84 37.00 -1 -1 0 636.24 40.60 1 1 0 553.34 37.60 -1 1 0 561.84 37.40 -3 -1 0 248.28 14.10 -3 -1 0 242.78 25.10 -3 -1 0 223.88 14.10 3 -1 0 248.28 14.10 -3 -1 0 232.68 14.10 3 -1 0 255.07 14.00 3 -1 0 247.68 24.70 -3 -1 0 255.97 14.10 -3 1 0 223.38 14.10 -3 1 0 250.57 25.20 3 1 0 238.98 24.90 -3 1 0 261.97 14.10 3 1 0 248.78 14.00 5 -1 0 226.08 13.20 -5 -1 0 221.78 39.00 -5 -1 0 216.28 13.20 -5 -1 0 239.98 13.30 -5 -1 0 224.48 13.40 -5 1 0 228.98 13.40 5 1 0 251.07 37.50 -5 1 0 213.48 13.30 -5 1 0 235.88 13.30 5 1 0 220.98 13.20 -7 -1 0 42.80 2.80 7 -1 0 35.30 2.50 -7 -1 0 37.00 2.60 7 1 0 37.50 2.50 -7 1 0 40.90 2.80 -7 1 0 35.50 2.60 0 -2 0 350.16 22.50 0 2 0 364.46 22.60 -2 -2 0 137.19 8.90 -2 -2 0 161.08 8.80 2 -2 0 141.79 8.90 -2 -2 0 167.78 8.80 -2 -2 0 164.48 16.60 2 -2 0 158.78 15.40 2 -2 0 152.58 8.80 2 2 0 157.58 8.80 2 2 0 166.78 17.00 -2 2 0 162.18 9.00 -2 2 0 143.49 15.90 -2 2 0 129.09 8.80 -2 2 0 158.08 8.80 -4 -2 0 148.59 10.00 -4 -2 0 180.78 10.20 4 -2 0 177.68 10.10 -4 -2 0 190.28 10.20 -4 -2 0 170.68 10.20 4 -2 0 198.48 18.60 4 2 0 136.39 20.60 -4 2 0 152.38 10.20 -4 2 0 179.88 21.80 4 2 0 178.48 10.10 -4 2 0 187.28 10.20 6 -2 0 65.89 3.90 -6 -2 0 62.69 4.00 -6 -2 0 62.19 4.10 -6 2 0 58.19 4.10 -6 2 0 50.59 3.90 -6 2 0 60.89 4.00 6 2 0 59.79 3.80 -8 -2 0 47.50 3.10 -8 2 0 49.90 3.10 1 -3 0 1055.79 64.89 -1 3 0 1071.09 65.59 1 3 0 972.00 65.09 1 3 0 1111.49 67.19 -3 -3 0 190.78 10.20 3 -3 0 165.38 10.30 -3 -3 0 166.58 21.40 3 -3 0 175.38 18.90 -3 -3 0 170.08 10.00 -3 -3 0 189.18 10.20 3 3 0 190.78 20.60 -3 3 0 162.38 19.80 -3 3 0 158.38 10.60 3 3 0 176.48 10.20 -3 3 0 155.78 10.20 -3 3 0 191.68 10.30 -5 -3 0 322.77 17.20 -5 -3 0 268.17 16.90 5 -3 0 286.97 16.80 -5 -3 0 296.67 17.00 5 3 0 290.77 16.80 -5 3 0 296.27 17.00 -5 3 0 278.07 17.10 -5 3 0 287.37 17.00 7 -3 0 21.70 1.60 -7 -3 0 21.50 1.70 -7 -3 0 23.70 1.80 -7 3 0 19.70 1.60 7 3 0 20.50 1.50 -7 3 0 23.60 1.90 0 -4 0 2402.36 141.69 0 4 0 2433.66 141.79 2 -4 0 478.95 34.40 -2 -4 0 430.26 25.70 2 -4 0 388.16 25.90 -2 -4 0 462.35 25.80 2 -4 0 481.75 25.80 -2 -4 0 432.46 25.80 2 -4 0 451.15 25.90 -2 4 0 401.16 25.90 2 4 0 457.25 25.70 -2 4 0 469.65 36.30 2 4 0 518.65 38.30 2 4 0 484.65 35.20 -2 4 0 471.35 25.80 -4 -4 0 381.96 20.40 -4 -4 0 366.76 20.50 -4 -4 0 380.06 20.40 4 -4 0 370.86 20.30 4 -4 0 332.07 20.50 -4 4 0 374.46 20.50 -4 4 0 327.57 20.50 -4 4 0 363.86 20.70 4 4 0 294.47 35.10 -4 4 0 299.67 33.30 -6 -4 0 99.89 6.40 6 -4 0 98.59 6.20 -6 -4 0 100.39 6.30 -6 4 0 101.69 6.40 -6 4 0 108.29 6.50 6 4 0 98.09 6.10 -6 4 0 103.19 6.30 -8 -4 0 145.79 10.40 -8 -4 0 190.18 10.00 -8 4 0 149.49 10.70 -8 4 0 194.78 10.00 1 -5 0 1022.80 63.69 1 5 0 1002.20 64.19 -1 5 0 979.30 64.89 3 -5 0 161.38 9.70 3 -5 0 173.28 9.60 3 -5 0 175.38 18.50 -3 -5 0 164.28 9.70 3 -5 0 142.39 9.80 -3 -5 0 179.18 9.70 -3 -5 0 162.88 9.70 -3 -5 0 156.38 9.50 -3 5 0 176.28 9.70 -3 5 0 173.08 9.90 -3 5 0 154.68 20.10 3 5 0 163.78 21.30 3 5 0 152.38 18.80 -3 5 0 157.18 9.70 3 5 0 180.08 9.60 -5 -5 0 75.59 5.10 -5 -5 0 80.59 5.30 -5 -5 0 82.59 5.10 5 -5 0 79.09 5.10 5 5 0 83.49 4.90 -5 5 0 85.09 5.20 7 -5 0 91.19 5.60 -7 -5 0 96.59 5.70 -7 -5 0 100.19 5.80 7 5 0 77.59 5.60 -7 5 0 95.69 5.80 -7 5 0 78.99 5.60 -7 5 0 101.69 5.90 0 -6 0 58.29 3.60 0 -6 0 68.59 8.20 0 -6 0 62.79 3.50 0 -6 0 54.49 3.60 0 6 0 67.39 8.50 0 6 0 57.89 3.60 0 6 0 56.79 3.50 0 6 0 63.99 3.60 2 -6 0 1896.71 114.39 -2 6 0 1823.92 116.99 -2 6 0 1635.64 102.79 2 6 0 1843.72 114.89 2 6 0 1895.01 119.89 4 -6 0 87.59 5.10 -4 -6 0 79.49 5.20 4 -6 0 85.49 5.30 -4 -6 0 87.19 5.30 -4 -6 0 83.29 5.20 4 6 0 87.09 5.00 -4 6 0 85.89 5.30 -4 6 0 76.89 5.30 -6 -6 0 49.30 3.50 6 -6 0 53.09 3.40 -6 -6 0 49.10 3.50 6 6 0 50.59 3.30 -6 6 0 53.19 3.70 -6 6 0 57.19 3.60 -6 6 0 54.79 3.70 -8 -6 0 24.80 2.20 -8 -6 0 26.60 2.00 8 6 0 31.00 2.00 -8 6 0 33.00 1.90 -1 -7 0 73.09 4.40 -1 -7 0 71.69 4.40 1 -7 0 80.49 4.40 -1 -7 0 73.49 4.40 1 -7 0 72.89 4.50 -1 -7 0 76.89 4.40 1 -7 0 78.79 4.40 1 -7 0 78.79 9.50 1 -7 0 73.79 4.40 -1 -7 0 76.59 10.10 1 7 0 70.39 10.10 -1 7 0 73.39 4.50 -1 7 0 68.99 4.40 1 7 0 75.29 4.30 -1 7 0 76.99 10.40 -1 7 0 72.69 4.50 1 7 0 73.99 4.50 -3 -7 0 144.99 8.30 3 -7 0 145.49 8.30 3 -7 0 119.49 8.30 3 -7 0 115.39 16.00 -3 -7 0 136.89 8.20 3 -7 0 156.08 8.20 -3 7 0 136.49 8.30 -3 7 0 128.39 8.20 3 7 0 127.29 15.00 -3 7 0 155.28 8.30 3 7 0 149.49 8.10 3 7 0 124.79 17.80 -3 7 0 143.69 8.40 -5 -7 0 126.59 7.30 -5 -7 0 120.69 7.40 5 -7 0 123.59 7.50 5 -7 0 120.99 7.20 -5 7 0 108.79 7.50 5 7 0 116.79 7.10 -5 7 0 120.39 7.40 7 -7 0 7.90 0.80 -7 -7 0 7.60 0.90 -7 -7 0 7.00 0.90 -7 7 0 7.80 0.90 -7 7 0 8.70 1.00 0 -8 0 2320.27 143.09 0 8 0 2350.26 144.19 2 -8 0 561.44 36.90 2 -8 0 706.83 48.60 -2 -8 0 636.54 36.90 2 -8 0 694.53 36.80 -2 8 0 594.44 36.90 2 8 0 632.94 49.40 2 8 0 658.43 54.99 -2 8 0 600.74 36.80 -2 8 0 683.53 36.90 2 8 0 690.83 36.70 -2 8 0 673.63 54.89 4 -8 0 136.89 8.50 4 -8 0 170.28 25.20 -4 -8 0 135.79 8.30 -4 -8 0 136.89 8.30 4 -8 0 145.79 8.30 -4 -8 0 137.59 8.30 4 8 0 142.59 8.10 -4 8 0 124.69 8.40 -4 8 0 142.19 8.40 -6 -8 0 133.39 7.80 6 -8 0 125.99 7.60 -6 -8 0 126.69 7.70 6 8 0 112.49 7.40 -6 8 0 123.79 7.70 -6 8 0 133.49 8.00 -6 8 0 127.09 7.90 -8 -8 0 9.00 0.80 8 8 0 7.70 0.90 -1 -9 0 89.69 5.30 -1 -9 0 88.09 5.40 1 -9 0 91.39 5.40 -1 -9 0 81.09 12.40 -1 -9 0 91.49 5.30 1 -9 0 96.39 5.30 1 -9 0 95.19 11.90 -1 -9 0 86.99 5.40 1 -9 0 88.09 5.40 -1 9 0 75.29 11.80 1 9 0 96.19 5.40 -1 9 0 86.49 5.40 -1 9 0 88.99 5.40 -1 9 0 82.89 5.40 -1 9 0 99.89 5.40 1 9 0 97.39 12.20 1 9 0 89.39 5.30 -3 -9 0 188.18 11.10 3 -9 0 169.28 20.00 -3 -9 0 192.18 11.10 3 -9 0 193.08 11.00 3 -9 0 185.78 11.20 -3 -9 0 179.88 10.90 -3 -9 0 182.28 11.10 3 9 0 193.58 10.90 3 9 0 196.18 23.60 -3 9 0 197.08 11.40 -3 9 0 189.98 11.20 -3 9 0 199.38 11.20 3 9 0 170.38 25.20 -5 -9 0 131.39 8.00 5 -9 0 134.59 7.90 -5 -9 0 133.39 8.00 -5 -9 0 137.89 8.00 5 -9 0 121.19 8.20 5 9 0 128.59 7.70 -5 9 0 141.19 8.10 -5 9 0 120.49 8.20 -7 -9 0 72.19 4.40 -7 -9 0 67.09 4.60 7 -9 0 67.19 4.20 -7 -9 0 65.49 4.80 7 9 0 70.49 4.30 -7 9 0 74.69 4.50 -7 9 0 67.59 4.50 0 -10 0 25.60 1.90 0 -10 0 26.80 1.80 0 -10 0 29.60 1.90 0 10 0 32.00 2.00 0 10 0 28.10 1.90 0 10 0 25.80 1.80 -2 -10 0 300.17 17.10 2 -10 0 313.07 17.10 -2 -10 0 300.07 17.20 -2 -10 0 325.87 17.30 2 -10 0 314.87 17.20 -2 -10 0 296.77 17.20 2 -10 0 272.17 17.30 2 -10 0 286.57 28.10 2 10 0 304.27 33.20 2 10 0 300.37 17.10 -2 10 0 272.77 17.10 -2 10 0 266.47 17.30 -2 10 0 270.17 30.20 -2 10 0 316.77 17.20 2 10 0 296.37 17.00 -2 10 0 307.47 17.30 2 10 0 315.57 17.20 2 10 0 276.77 33.40 -2 10 0 290.47 17.30 -4 -10 0 187.78 10.90 -4 -10 0 184.18 10.90 -4 -10 0 177.28 10.90 4 10 0 177.48 10.60 4 10 0 185.58 10.90 -4 10 0 187.68 11.00 -6 -10 0 74.79 9.60 -6 -10 0 87.39 5.20 -6 -10 0 83.19 5.40 6 -10 0 81.79 5.10 -6 10 0 76.69 5.10 -6 10 0 83.19 5.40 6 10 0 78.59 5.10 6 10 0 78.99 5.20 -6 10 0 85.19 5.40 -1 -11 0 226.18 12.70 -1 -11 0 215.78 12.70 1 -11 0 224.28 22.30 1 -11 0 205.78 12.80 1 -11 0 219.88 12.80 1 -11 0 223.38 12.80 1 -11 0 221.68 12.70 -1 -11 0 210.68 12.80 -1 -11 0 214.68 12.80 1 11 0 230.18 12.90 -1 11 0 234.08 12.80 -1 11 0 200.98 12.90 1 11 0 222.68 12.70 1 11 0 218.28 21.40 -1 11 0 202.78 23.60 -1 11 0 239.08 12.90 -3 -11 0 99.09 5.80 -3 -11 0 93.69 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18.50 1.20 -3 -11 13 6.50 0.60 -3 11 13 7.30 0.70 -1 -11 13 46.80 2.90 -1 11 13 49.20 3.10 -1 11 13 45.50 3.00 -1 -11 -13 66.29 4.90 -1 -11 -13 72.59 4.40 1 11 13 73.09 4.30 1 11 13 66.49 4.40 -1 11 -13 75.99 4.90 -3 -11 -13 15.90 1.20 3 11 13 17.90 1.20 -2 -12 13 41.80 2.60 -2 12 13 37.90 2.60 -2 12 13 46.70 2.90 0 12 13 24.20 1.60 0 12 13 24.30 1.70 0 12 -13 20.00 1.90 -2 -12 -13 21.40 1.60 2 12 13 25.20 1.50 -2 12 -13 21.40 2.00 -1 13 13 48.80 3.30 -1 13 13 59.49 3.60 -1 13 -13 24.10 2.10 1 13 13 22.40 1.60 -4 0 14 93.79 5.60 2 0 -14 38.40 2.70 -2 0 14 44.50 2.70 0 0 14 35.80 2.20 0 0 -14 28.70 3.00 0 0 -14 32.80 2.40 -2 0 -14 71.09 5.60 -2 0 -14 77.09 4.80 -3 -1 14 18.20 1.30 -3 1 14 16.90 1.30 -1 -1 14 23.90 1.60 1 -1 -14 20.90 1.70 1 1 -14 19.70 1.70 -1 1 14 24.40 1.60 -1 -1 -14 16.00 1.30 -1 -1 -14 13.80 1.80 -1 1 -14 14.00 1.80 -1 1 -14 15.50 1.30 -3 -1 -14 17.60 1.90 -3 -1 -14 14.60 1.20 -3 1 -14 15.50 1.70 -4 -2 14 20.30 1.40 -4 2 14 19.30 1.40 2 -2 -14 36.20 2.50 -2 -2 14 38.10 2.50 -2 2 14 39.50 2.50 2 2 -14 34.80 2.50 0 -2 -14 28.00 2.80 0 -2 -14 27.20 2.10 0 2 -14 28.90 2.10 0 2 14 29.20 1.90 -2 -2 -14 22.10 2.40 -2 2 -14 21.50 1.60 -2 2 -14 22.40 2.20 -3 3 14 0.40 0.40 -1 -3 14 99.09 6.30 1 -3 -14 96.39 6.20 1 3 -14 103.99 6.20 -1 3 14 104.59 6.10 -1 -3 -14 90.29 5.60 -1 -3 -14 86.39 6.40 1 3 14 90.99 5.40 -1 3 -14 87.89 6.70 -1 3 -14 95.39 5.60 -3 -3 -14 15.70 1.30 -3 -3 -14 15.80 1.80 -4 -4 14 24.70 1.70 2 -4 -14 23.20 1.80 -2 -4 14 27.80 1.70 -2 4 14 26.30 2.00 0 -4 -14 30.70 3.00 0 -4 -14 33.20 2.40 0 4 -14 33.40 2.30 0 4 14 36.30 2.20 -2 -4 -14 42.00 2.70 -2 -4 -14 41.30 3.80 2 4 14 35.20 2.50 -3 -5 14 3.30 0.40 -3 5 14 2.70 0.50 1 -5 -14 54.39 3.60 -1 -5 14 56.39 3.40 1 5 -14 55.89 3.60 -1 5 14 60.39 3.60 -1 -5 -14 92.09 6.80 -1 -5 -14 103.19 6.10 1 5 14 100.69 5.80 -1 5 -14 97.29 5.90 -3 -5 -14 18.20 1.80 -3 -5 -14 20.60 1.40 2 -6 -14 1.70 0.40 -2 -6 14 1.40 0.30 -2 6 14 1.90 0.40 0 -6 -14 31.90 2.90 0 -6 -14 29.10 2.20 0 6 14 32.90 2.10 0 6 -14 29.90 2.10 -2 -6 -14 12.30 1.50 -2 -6 -14 12.00 1.10 2 6 14 13.10 1.00 -3 -7 14 3.00 0.40 -3 7 14 1.80 0.40 -1 -7 14 17.20 1.30 1 -7 -14 18.90 1.40 -1 7 14 20.40 1.40 -1 -7 -14 40.80 2.70 -1 -7 -14 35.40 3.20 1 7 14 40.50 2.50 -1 7 -14 41.90 3.10 -3 -7 -14 36.40 2.30 -3 -7 -14 35.90 2.70 -2 -8 14 5.60 0.50 -2 8 14 6.90 0.80 0 -8 -14 1.90 0.50 0 8 14 2.50 0.40 -2 -8 -14 52.59 4.00 -2 -8 -14 57.09 3.60 2 8 14 62.39 3.50 -1 9 14 10.70 0.90 -1 -9 -14 8.30 1.10 -1 -9 -14 9.70 0.80 -1 9 -14 8.20 1.20 1 9 14 10.00 0.80 -2 10 14 13.80 1.10 0 -10 -14 54.39 3.80 0 10 14 69.29 3.80 -2 -10 -14 32.70 2.50 2 10 14 39.30 2.30 -1 11 14 86.89 5.20 1 11 14 32.70 2.10 -2 0 15 2.10 0.30 -2 0 -15 -0.40 0.70 -3 -1 15 10.30 0.80 -3 1 15 10.10 0.80 1 -1 -15 37.70 2.50 -1 -1 15 35.80 2.40 -1 1 15 38.90 2.40 1 1 -15 40.10 2.50 -1 -1 -15 13.70 1.80 -1 -1 -15 17.80 1.30 -1 1 -15 19.80 1.40 -2 -2 15 9.50 0.70 -2 2 15 8.00 0.70 0 -2 -15 34.20 2.50 0 2 15 38.30 2.30 0 2 -15 37.60 2.50 -2 -2 -15 55.49 4.40 -2 -2 -15 69.99 4.00 -3 3 15 1.10 0.30 -1 -3 15 34.00 2.50 1 -3 -15 38.90 2.50 1 3 -15 39.50 2.50 -1 -3 -15 31.90 2.90 -1 -3 -15 36.10 2.30 -1 3 -15 33.20 2.20 -2 -4 15 17.70 1.20 -2 4 15 18.00 1.20 0 -4 -15 71.29 4.40 0 4 -15 69.29 4.40 0 4 15 73.99 4.30 -2 -4 -15 6.20 0.70 -2 -4 -15 8.00 1.20 1 -5 -15 46.20 3.10 -1 5 15 54.49 3.10 -1 -5 -15 16.80 1.20 -1 -5 -15 13.70 1.60 1 5 15 15.70 1.10 -2 6 15 16.20 1.20 0 -6 -15 129.89 8.10 0 6 15 147.09 8.10 -2 -6 -15 29.10 2.00 -2 -6 -15 28.90 2.50 -1 7 15 45.80 2.90 -1 -7 -15 28.30 1.90 1 7 15 29.70 2.00 0 8 15 24.00 1.60 0 0 -16 9.20 1.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 72393 _olex2_submission_special_instructions 'No special instructions were received'