data_cu_mkomee_0m _audit_creation_date 2021-09-25 _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. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C26 H32 O2' _chemical_formula_sum 'C26 H32 O2' _chemical_formula_weight 376.51 _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' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.9655(4) _cell_length_b 12.9546(4) _cell_length_c 13.8621(5) _cell_angle_alpha 90 _cell_angle_beta 93.7040(10) _cell_angle_gamma 90 _cell_volume 2144.25(12) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9211 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 74.29 _cell_measurement_theta_min 4.68 _shelx_estimated_absorpt_T_max 0.929 _shelx_estimated_absorpt_T_min 0.827 _exptl_absorpt_coefficient_mu 0.553 _exptl_absorpt_correction_T_max 0.7538 _exptl_absorpt_correction_T_min 0.5954 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1302 before and 0.0882 after correction. The Ratio of minimum to maximum transmission is 0.7899. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.166 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description 'plate' _exptl_crystal_F_000 816 _exptl_crystal_size_max 0.356 _exptl_crystal_size_mid 0.267 _exptl_crystal_size_min 0.135 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1050 _diffrn_reflns_av_unetI/netI 0.0691 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 44577 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 74.642 _diffrn_reflns_theta_min 4.676 _diffrn_ambient_temperature 100.0 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.989 _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 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3694 _reflns_number_total 4336 _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 V8.40A (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.40A (?, 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 0.384 _refine_diff_density_min -0.290 _refine_diff_density_rms 0.059 _refine_ls_extinction_coef 0.0025(5) _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 1.115 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 262 _refine_ls_number_reflns 4336 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0742 _refine_ls_R_factor_gt 0.0552 _refine_ls_restrained_S_all 1.115 _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^)+(0.0875P)^2^+0.7215P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1549 _refine_ls_wR_factor_ref 0.1599 _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: C15(H15), C2(H2) 2.b Secondary CH2 refined with riding coordinates: C16(H16A,H16B), C3(H3A,H3B) 2.c Aromatic/amide H refined with riding coordinates: C19(H19), C6(H6) 2.d Idealised Me refined as rotating group: C10(H10A,H10B,H10C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C13(H13A,H13B, H13C), C25(H25A,H25B,H25C), C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C12(H12A, H12B,H12C) ; _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 O2 O 0.50276(10) 0.35091(9) 0.08591(8) 0.0263(3) Uani 1 1 d . . . . . O1 O 0.75099(11) 0.81134(9) 0.67551(8) 0.0292(3) Uani 1 1 d . . . . . C18 C 0.73276(14) 0.54109(12) 0.07252(11) 0.0241(3) Uani 1 1 d . . . . . C8 C 0.71335(13) 0.69564(12) 0.54771(11) 0.0221(3) Uani 1 1 d . . . . . C1 C 0.68824(13) 0.55410(12) 0.41270(11) 0.0210(3) Uani 1 1 d . . . . . C22 C 0.65568(14) 0.54160(12) 0.23062(11) 0.0220(3) Uani 1 1 d . . . . . C21 C 0.57760(13) 0.46515(12) 0.20331(11) 0.0221(3) Uani 1 1 d . . . . . C9 C 0.73625(13) 0.60163(12) 0.50392(10) 0.0215(3) Uani 1 1 d . . . . . C15 C 0.72505(13) 0.70204(12) 0.29652(11) 0.0225(3) Uani 1 1 d . . . . . H15 H 0.774472 0.730541 0.351062 0.027 Uiso 1 1 calc R . . . . C17 C 0.72929(14) 0.58167(12) 0.16487(11) 0.0224(3) Uani 1 1 d . . . . . C7 C 0.77315(14) 0.71631(12) 0.63671(11) 0.0241(3) Uani 1 1 d . . . . . C19 C 0.65813(14) 0.46126(12) 0.04567(11) 0.0239(3) Uani 1 1 d . . . . . H19 H 0.660035 0.431078 -0.016661 0.029 Uiso 1 1 calc R . . . . C20 C 0.58133(14) 0.42561(12) 0.10898(11) 0.0226(3) Uani 1 1 d . . . . . C2 C 0.69396(14) 0.43810(12) 0.43179(11) 0.0223(3) Uani 1 1 d . . . . . H2 H 0.695830 0.398897 0.369774 0.027 Uiso 1 1 calc R . . . . C14 C 0.67735(13) 0.59753(12) 0.32373(11) 0.0213(3) Uani 1 1 d . . . . . C16 C 0.79518(14) 0.67103(12) 0.21055(11) 0.0237(3) Uani 1 1 d . . . . . H16A H 0.800501 0.728836 0.164356 0.028 Uiso 1 1 calc R . . . . H16B H 0.871622 0.649204 0.233494 0.028 Uiso 1 1 calc R . . . . C4 C 0.81022(14) 0.52937(12) 0.54916(11) 0.0237(3) Uani 1 1 d . . . . . C6 C 0.84907(14) 0.64642(13) 0.67962(11) 0.0265(4) Uani 1 1 d . . . . . H6 H 0.888029 0.663567 0.739358 0.032 Uiso 1 1 calc R . . . . C10 C 0.60229(14) 0.39634(12) 0.49300(11) 0.0251(3) Uani 1 1 d . . . . . H10A H 0.606293 0.431388 0.555780 0.038 Uiso 1 1 calc GR . . . . H10B H 0.612966 0.321990 0.502834 0.038 Uiso 1 1 calc GR . . . . H10C H 0.528829 0.408871 0.459630 0.038 Uiso 1 1 calc GR . . . . C23 C 0.63635(14) 0.78151(12) 0.26178(11) 0.0255(3) Uani 1 1 d . . . . . H23A H 0.595037 0.755796 0.203312 0.038 Uiso 1 1 calc GR . . . . H23B H 0.673070 0.846820 0.247336 0.038 Uiso 1 1 calc GR . . . . H23C H 0.584251 0.792691 0.312496 0.038 Uiso 1 1 calc GR . . . . C26 C 0.48697(14) 0.42798(12) 0.26502(11) 0.0254(3) Uani 1 1 d . . . . . H26A H 0.504882 0.358141 0.288370 0.038 Uiso 1 1 calc GR . . . . H26B H 0.415269 0.427073 0.226631 0.038 Uiso 1 1 calc GR . . . . H26C H 0.481678 0.474504 0.320284 0.038 Uiso 1 1 calc GR . . . . C3 C 0.80820(14) 0.43060(12) 0.49084(11) 0.0248(3) Uani 1 1 d . . . . . H3A H 0.811389 0.369127 0.533356 0.030 Uiso 1 1 calc R . . . . H3B H 0.871119 0.428002 0.447906 0.030 Uiso 1 1 calc R . . . . C5 C 0.86915(14) 0.55114(13) 0.63634(11) 0.0267(4) Uani 1 1 d . . . . . C13 C 0.62724(14) 0.77160(12) 0.50821(11) 0.0246(3) Uani 1 1 d . . . . . H13A H 0.664786 0.829572 0.478419 0.037 Uiso 1 1 calc GR . . . . H13B H 0.583945 0.797203 0.560882 0.037 Uiso 1 1 calc GR . . . . H13C H 0.576829 0.737564 0.459569 0.037 Uiso 1 1 calc GR . . . . C25 C 0.50133(15) 0.30708(13) -0.00844(11) 0.0276(4) Uani 1 1 d . . . . . H25A H 0.494693 0.362262 -0.056831 0.041 Uiso 1 1 calc GR . . . . H25B H 0.437366 0.260102 -0.017901 0.041 Uiso 1 1 calc GR . . . . H25C H 0.570936 0.268744 -0.015472 0.041 Uiso 1 1 calc GR . . . . C11 C 0.95136(16) 0.47567(15) 0.68394(13) 0.0329(4) Uani 1 1 d . . . . . H11A H 0.910436 0.420681 0.715038 0.049 Uiso 1 1 calc GR . . . . H11B H 0.999853 0.511701 0.732680 0.049 Uiso 1 1 calc GR . . . . H11C H 0.997201 0.445606 0.635026 0.049 Uiso 1 1 calc GR . . . . C24 C 0.81096(17) 0.58247(14) 0.00080(13) 0.0327(4) Uani 1 1 d . . . . . H24A H 0.780941 0.647230 -0.026683 0.049 Uiso 1 1 calc GR . . . . H24B H 0.818055 0.531951 -0.051067 0.049 Uiso 1 1 calc GR . . . . H24C H 0.884748 0.595133 0.033530 0.049 Uiso 1 1 calc GR . . . . C12 C 0.80983(18) 0.83755(16) 0.76456(13) 0.0366(4) Uani 1 1 d . . . . . H12A H 0.890619 0.834582 0.756922 0.055 Uiso 1 1 calc GR . . . . H12B H 0.790289 0.788590 0.814667 0.055 Uiso 1 1 calc GR . . . . H12C H 0.789123 0.907537 0.783452 0.055 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 O2 0.0303(6) 0.0257(6) 0.0225(5) -0.0065(4) -0.0006(4) -0.0067(5) O1 0.0334(7) 0.0278(6) 0.0254(6) -0.0096(4) -0.0052(5) -0.0006(5) C18 0.0264(8) 0.0215(7) 0.0241(7) 0.0018(6) 0.0004(6) 0.0001(6) C8 0.0239(7) 0.0205(7) 0.0214(7) -0.0008(5) -0.0015(6) -0.0015(6) C1 0.0225(7) 0.0173(7) 0.0229(7) -0.0017(5) -0.0013(6) 0.0004(6) C22 0.0259(8) 0.0190(7) 0.0205(7) 0.0014(5) -0.0033(6) 0.0007(6) C21 0.0242(8) 0.0202(7) 0.0214(7) -0.0002(5) -0.0021(6) -0.0001(6) C9 0.0232(7) 0.0203(7) 0.0206(7) 0.0002(5) -0.0017(6) -0.0014(6) C15 0.0262(8) 0.0187(7) 0.0217(7) 0.0001(5) -0.0045(6) -0.0021(6) C17 0.0240(8) 0.0185(7) 0.0241(7) 0.0010(6) -0.0038(6) -0.0002(6) C7 0.0271(8) 0.0231(8) 0.0218(7) -0.0040(6) 0.0005(6) -0.0028(6) C19 0.0290(8) 0.0223(7) 0.0203(7) -0.0014(5) -0.0003(6) 0.0001(6) C20 0.0268(8) 0.0181(7) 0.0222(7) -0.0012(5) -0.0038(6) -0.0011(6) C2 0.0283(8) 0.0177(7) 0.0206(7) 0.0000(5) -0.0005(6) 0.0016(6) C14 0.0225(7) 0.0177(7) 0.0230(7) -0.0003(5) -0.0031(6) 0.0000(6) C16 0.0247(8) 0.0195(7) 0.0262(7) 0.0005(6) -0.0025(6) -0.0010(6) C4 0.0247(8) 0.0230(7) 0.0232(7) 0.0015(6) -0.0009(6) -0.0003(6) C6 0.0268(8) 0.0308(9) 0.0209(7) 0.0004(6) -0.0051(6) -0.0042(7) C10 0.0303(8) 0.0204(7) 0.0243(7) 0.0034(6) 0.0001(6) 0.0008(6) C23 0.0304(8) 0.0206(7) 0.0249(7) 0.0022(6) -0.0029(6) 0.0012(6) C26 0.0280(8) 0.0238(8) 0.0243(7) -0.0016(6) 0.0008(6) -0.0046(6) C3 0.0268(8) 0.0215(7) 0.0257(7) 0.0017(6) -0.0016(6) 0.0034(6) C5 0.0258(8) 0.0287(8) 0.0249(7) 0.0048(6) -0.0038(6) -0.0010(7) C13 0.0275(8) 0.0201(7) 0.0255(7) -0.0020(6) -0.0034(6) 0.0008(6) C25 0.0332(9) 0.0254(8) 0.0237(7) -0.0074(6) -0.0021(6) -0.0038(7) C11 0.0298(9) 0.0334(9) 0.0342(9) 0.0057(7) -0.0080(7) 0.0008(7) C24 0.0382(10) 0.0312(9) 0.0290(8) -0.0017(7) 0.0059(7) -0.0062(7) C12 0.0390(10) 0.0396(10) 0.0303(9) -0.0148(7) -0.0060(7) -0.0019(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 O2 C20 1.3725(19) . ? O2 C25 1.4249(18) . ? O1 C7 1.376(2) . ? O1 C12 1.4221(19) . ? C18 C17 1.387(2) . ? C18 C19 1.401(2) . ? C18 C24 1.507(2) . ? C8 C9 1.396(2) . ? C8 C7 1.411(2) . ? C8 C13 1.502(2) . ? C1 C9 1.488(2) . ? C1 C2 1.527(2) . ? C1 C14 1.354(2) . ? C22 C21 1.397(2) . ? C22 C17 1.407(2) . ? C22 C14 1.488(2) . ? C21 C20 1.408(2) . ? C21 C26 1.503(2) . ? C9 C4 1.408(2) . ? C15 C14 1.526(2) . ? C15 C16 1.554(2) . ? C15 C23 1.534(2) . ? C17 C16 1.516(2) . ? C7 C6 1.389(2) . ? C19 C20 1.390(2) . ? C2 C10 1.528(2) . ? C2 C3 1.550(2) . ? C4 C3 1.513(2) . ? C4 C5 1.388(2) . ? C6 C5 1.400(2) . ? C5 C11 1.508(2) . ? 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 C20 O2 C25 117.53(13) . . ? C7 O1 C12 117.12(14) . . ? C17 C18 C19 117.93(15) . . ? C17 C18 C24 122.06(15) . . ? C19 C18 C24 119.97(14) . . ? C9 C8 C7 116.30(14) . . ? C9 C8 C13 124.21(13) . . ? C7 C8 C13 119.44(14) . . ? C9 C1 C2 104.45(12) . . ? C14 C1 C9 127.67(14) . . ? C14 C1 C2 124.57(13) . . ? C21 C22 C17 121.44(14) . . ? C21 C22 C14 131.02(14) . . ? C17 C22 C14 107.51(13) . . ? C22 C21 C20 116.68(15) . . ? C22 C21 C26 124.56(14) . . ? C20 C21 C26 118.64(14) . . ? C8 C9 C1 130.90(14) . . ? C8 C9 C4 121.46(13) . . ? C4 C9 C1 107.49(13) . . ? C14 C15 C16 100.91(12) . . ? C14 C15 C23 114.26(13) . . ? C23 C15 C16 109.26(12) . . ? C18 C17 C22 121.02(14) . . ? C18 C17 C16 128.99(15) . . ? C22 C17 C16 109.97(13) . . ? O1 C7 C8 114.32(14) . . ? O1 C7 C6 123.57(14) . . ? C6 C7 C8 122.10(15) . . ? C20 C19 C18 120.90(14) . . ? O2 C20 C21 114.24(14) . . ? O2 C20 C19 123.92(13) . . ? C19 C20 C21 121.83(14) . . ? C1 C2 C10 114.76(13) . . ? C1 C2 C3 100.45(12) . . ? C10 C2 C3 108.94(12) . . ? C1 C14 C22 126.06(14) . . ? C1 C14 C15 125.33(13) . . ? C22 C14 C15 105.34(12) . . ? C17 C16 C15 103.04(13) . . ? C9 C4 C3 109.66(13) . . ? C5 C4 C9 121.48(15) . . ? C5 C4 C3 128.81(15) . . ? C7 C6 C5 121.12(14) . . ? C4 C3 C2 102.25(12) . . ? C4 C5 C6 117.43(15) . . ? C4 C5 C11 121.97(16) . . ? C6 C5 C11 120.61(14) . . ? _shelx_res_file ; TITL cu_mkomee_0m_a.res in P2(1)/n cu_mkomee_0m.res created by SHELXL-2018/3 at 20:05:21 on 25-Sep-2021 REM Old TITL cu_MKomeE_0m in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.137, Rweak 0.031, Alpha 0.044 REM 0.673 for 202 systematic absences, Orientation as input REM Formula found by SHELXT: C26 O2 CELL 1.54178 11.9655 12.9546 13.8621 90 93.704 90 ZERR 4 0.0004 0.0004 0.0005 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H O UNIT 104 128 8 L.S. 10 PLAN 20 SIZE 0.135 0.267 0.356 TEMP -173.15 BOND list 4 fmap 2 ACTA REM REM REM WGHT 0.087500 0.721500 EXTI 0.002501 FVAR 0.59336 O2 3 0.502765 0.350910 0.085914 11.00000 0.03032 0.02568 = 0.02249 -0.00649 -0.00056 -0.00674 O1 3 0.750994 0.811342 0.675509 11.00000 0.03344 0.02784 = 0.02543 -0.00961 -0.00525 -0.00060 C18 1 0.732764 0.541090 0.072520 11.00000 0.02644 0.02148 = 0.02413 0.00180 0.00041 0.00013 C8 1 0.713350 0.695644 0.547711 11.00000 0.02395 0.02053 = 0.02141 -0.00076 -0.00153 -0.00152 C1 1 0.688237 0.554097 0.412701 11.00000 0.02250 0.01726 = 0.02289 -0.00170 -0.00130 0.00036 C22 1 0.655684 0.541600 0.230624 11.00000 0.02588 0.01897 = 0.02046 0.00144 -0.00327 0.00070 C21 1 0.577603 0.465155 0.203306 11.00000 0.02418 0.02018 = 0.02142 -0.00020 -0.00209 -0.00011 C9 1 0.736249 0.601630 0.503921 11.00000 0.02321 0.02032 = 0.02063 0.00019 -0.00174 -0.00142 C15 1 0.725047 0.702039 0.296516 11.00000 0.02617 0.01871 = 0.02175 0.00012 -0.00445 -0.00213 AFIX 13 H15 2 0.774472 0.730541 0.351062 11.00000 -1.20000 AFIX 0 C17 1 0.729293 0.581672 0.164868 11.00000 0.02402 0.01847 = 0.02414 0.00097 -0.00379 -0.00017 C7 1 0.773148 0.716310 0.636708 11.00000 0.02710 0.02308 = 0.02184 -0.00400 0.00046 -0.00281 C19 1 0.658131 0.461262 0.045669 11.00000 0.02902 0.02229 = 0.02026 -0.00142 -0.00031 0.00008 AFIX 43 H19 2 0.660035 0.431078 -0.016661 11.00000 -1.20000 AFIX 0 C20 1 0.581330 0.425614 0.108979 11.00000 0.02681 0.01812 = 0.02216 -0.00121 -0.00381 -0.00111 C2 1 0.693961 0.438103 0.431791 11.00000 0.02827 0.01773 = 0.02059 0.00004 -0.00053 0.00155 AFIX 13 H2 2 0.695830 0.398897 0.369774 11.00000 -1.20000 AFIX 0 C14 1 0.677353 0.597532 0.323729 11.00000 0.02253 0.01768 = 0.02302 -0.00028 -0.00312 0.00005 C16 1 0.795182 0.671029 0.210547 11.00000 0.02470 0.01950 = 0.02622 0.00052 -0.00247 -0.00103 AFIX 23 H16A 2 0.800501 0.728836 0.164356 11.00000 -1.20000 H16B 2 0.871622 0.649204 0.233494 11.00000 -1.20000 AFIX 0 C4 1 0.810216 0.529368 0.549164 11.00000 0.02466 0.02304 = 0.02316 0.00145 -0.00087 -0.00032 C6 1 0.849065 0.646423 0.679621 11.00000 0.02685 0.03083 = 0.02087 0.00037 -0.00509 -0.00419 AFIX 43 H6 2 0.888029 0.663567 0.739358 11.00000 -1.20000 AFIX 0 C10 1 0.602289 0.396342 0.493000 11.00000 0.03030 0.02038 = 0.02431 0.00344 0.00014 0.00078 AFIX 137 H10A 2 0.606293 0.431388 0.555780 11.00000 -1.50000 H10B 2 0.612966 0.321990 0.502834 11.00000 -1.50000 H10C 2 0.528829 0.408871 0.459630 11.00000 -1.50000 AFIX 0 C23 1 0.636346 0.781509 0.261780 11.00000 0.03035 0.02063 = 0.02487 0.00225 -0.00294 0.00124 AFIX 137 H23A 2 0.595037 0.755796 0.203312 11.00000 -1.50000 H23B 2 0.673070 0.846820 0.247336 11.00000 -1.50000 H23C 2 0.584251 0.792691 0.312496 11.00000 -1.50000 AFIX 0 C26 1 0.486972 0.427984 0.265017 11.00000 0.02804 0.02376 = 0.02433 -0.00158 0.00078 -0.00463 AFIX 137 H26A 2 0.504882 0.358141 0.288370 11.00000 -1.50000 H26B 2 0.415269 0.427073 0.226631 11.00000 -1.50000 H26C 2 0.481678 0.474504 0.320284 11.00000 -1.50000 AFIX 0 C3 1 0.808198 0.430602 0.490842 11.00000 0.02679 0.02146 = 0.02569 0.00166 -0.00165 0.00344 AFIX 23 H3A 2 0.811389 0.369127 0.533356 11.00000 -1.20000 H3B 2 0.871119 0.428002 0.447906 11.00000 -1.20000 AFIX 0 C5 1 0.869146 0.551137 0.636339 11.00000 0.02581 0.02873 = 0.02492 0.00478 -0.00385 -0.00098 C13 1 0.627245 0.771596 0.508213 11.00000 0.02745 0.02014 = 0.02547 -0.00203 -0.00341 0.00081 AFIX 137 H13A 2 0.664786 0.829572 0.478419 11.00000 -1.50000 H13B 2 0.583945 0.797203 0.560882 11.00000 -1.50000 H13C 2 0.576829 0.737564 0.459569 11.00000 -1.50000 AFIX 0 C25 1 0.501327 0.307084 -0.008437 11.00000 0.03320 0.02542 = 0.02374 -0.00737 -0.00210 -0.00379 AFIX 137 H25A 2 0.494693 0.362262 -0.056831 11.00000 -1.50000 H25B 2 0.437366 0.260102 -0.017901 11.00000 -1.50000 H25C 2 0.570936 0.268744 -0.015472 11.00000 -1.50000 AFIX 0 C11 1 0.951357 0.475674 0.683939 11.00000 0.02977 0.03336 = 0.03420 0.00573 -0.00799 0.00080 AFIX 137 H11A 2 0.910436 0.420681 0.715038 11.00000 -1.50000 H11B 2 0.999853 0.511701 0.732680 11.00000 -1.50000 H11C 2 0.997201 0.445606 0.635026 11.00000 -1.50000 AFIX 0 C24 1 0.810964 0.582469 0.000804 11.00000 0.03823 0.03122 = 0.02904 -0.00175 0.00593 -0.00622 AFIX 137 H24A 2 0.780941 0.647230 -0.026683 11.00000 -1.50000 H24B 2 0.818055 0.531951 -0.051067 11.00000 -1.50000 H24C 2 0.884748 0.595133 0.033530 11.00000 -1.50000 AFIX 0 C12 1 0.809829 0.837550 0.764558 11.00000 0.03900 0.03958 = 0.03026 -0.01484 -0.00599 -0.00191 AFIX 137 H12A 2 0.890619 0.834582 0.756922 11.00000 -1.50000 H12B 2 0.790289 0.788590 0.814667 11.00000 -1.50000 H12C 2 0.789123 0.907537 0.783452 11.00000 -1.50000 AFIX 0 HKLF 4 REM cu_mkomee_0m_a.res in P2(1)/n REM wR2 = 0.1599, GooF = S = 1.115, Restrained GooF = 1.115 for all data REM R1 = 0.0552 for 3694 Fo > 4sig(Fo) and 0.0742 for all 4336 data REM 262 parameters refined using 0 restraints END WGHT 0.0875 0.7216 REM Highest difference peak 0.384, deepest hole -0.290, 1-sigma level 0.059 Q1 1 0.6970 0.4989 0.4181 11.00000 0.05 0.38 Q2 1 0.7584 0.7049 0.5847 11.00000 0.05 0.27 Q3 1 0.7355 0.5609 0.1186 11.00000 0.05 0.26 Q4 1 0.6929 0.6578 0.3176 11.00000 0.05 0.26 Q5 1 0.9340 0.4905 0.7664 11.00000 0.05 0.25 Q6 1 0.9319 0.4006 0.6647 11.00000 0.05 0.24 Q7 1 0.7599 0.6234 0.1813 11.00000 0.05 0.23 Q8 1 0.6878 0.7429 0.2843 11.00000 0.05 0.22 Q9 1 0.7353 0.6523 0.5165 11.00000 0.05 0.21 Q10 1 0.8116 0.4808 0.5207 11.00000 0.05 0.21 Q11 1 0.5834 0.4372 0.1630 11.00000 0.05 0.20 Q12 1 0.7567 0.4379 0.4620 11.00000 0.05 0.20 Q13 1 0.7784 0.5667 0.5317 11.00000 0.05 0.20 Q14 1 0.6909 0.5247 0.0542 11.00000 0.05 0.20 Q15 1 0.6170 0.5060 0.2184 11.00000 0.05 0.19 Q16 1 0.8419 0.5414 0.5980 11.00000 0.05 0.19 Q17 1 0.6841 0.4317 0.3499 11.00000 0.05 0.19 Q18 1 0.6603 0.7060 0.4679 11.00000 0.05 0.19 Q19 1 0.4498 0.2469 0.0075 11.00000 0.05 0.19 Q20 1 0.7645 0.7587 0.2292 11.00000 0.05 0.18 ; _shelx_res_checksum 71083 _shelx_hkl_file ; 1 0 0 0.70 0.10 -1 0 0 0.90 10.40 -2 0 0 9999.00 678.93 -3 0 0 28.20 27.40 -4 0 0 1112.19 96.99 -5 0 0 9.70 43.70 5 0 0 1.40 5.70 -5 0 0 2.00 0.50 6 0 0 276.87 19.10 -6 0 0 300.57 72.89 7 0 0 0.60 0.70 -7 0 0 -24.40 59.59 8 0 0 26.40 2.80 8 0 0 28.30 2.90 -8 0 0 37.30 5.90 -8 0 0 27.10 3.90 8 0 0 28.10 3.80 -8 0 0 -30.90 71.89 9 0 0 0.00 0.80 9 0 0 0.80 1.00 -9 0 0 1.80 1.90 -9 0 0 -0.80 1.10 -9 0 0 -1.10 1.30 -9 0 0 -0.40 1.10 -9 0 0 11.20 79.99 9 0 0 -0.20 1.20 9 0 0 0.10 0.90 -9 0 0 1.00 1.90 -9 0 0 -0.90 1.50 10 0 0 163.08 13.20 -10 0 0 134.49 12.60 -10 0 0 168.48 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-0.50 1.10 -10 -2 0 0.50 1.50 -10 -2 0 0.50 2.00 -10 -2 0 -106.59 136.09 -10 -2 0 -0.40 1.50 -10 2 0 -37.00 75.69 10 2 0 0.50 1.10 10 2 0 -0.50 0.90 10 2 0 -0.50 0.90 10 2 0 1.80 1.30 10 2 0 0.30 1.50 11 -2 0 1.80 1.30 -11 -2 0 -228.48 155.18 11 -2 0 4.10 1.90 -11 -2 0 1.90 1.80 -11 -2 0 -3.30 2.40 11 -2 0 2.30 1.80 -11 -2 0 2.40 1.70 11 -2 0 3.00 1.40 -11 2 0 7.80 121.79 11 2 0 2.80 1.90 11 2 0 3.20 1.40 11 2 0 1.00 1.10 -11 2 0 1.90 1.50 11 2 0 1.90 1.30 -11 2 0 1.10 1.40 -11 2 0 5.00 2.90 -11 2 0 3.10 2.10 -11 2 0 0.80 1.40 12 -2 0 45.20 5.10 -12 -2 0 -78.09 220.48 -12 -2 0 42.20 5.00 12 -2 0 44.50 4.10 -12 -2 0 44.90 5.10 12 -2 0 45.00 4.20 -12 2 0 40.60 4.60 12 2 0 45.30 4.60 -12 2 0 47.10 5.60 12 2 0 45.80 5.40 12 2 0 46.60 4.30 -12 2 0 45.80 4.50 -12 2 0 35.70 175.68 12 2 0 40.30 4.20 -12 2 0 36.40 4.60 13 -2 0 15.60 2.30 13 -2 0 20.80 2.90 13 -2 0 9.90 2.50 13 -2 0 15.50 2.30 -13 2 0 10.80 2.50 -13 2 0 16.60 3.40 14 -2 0 33.80 2.90 14 -2 0 25.40 3.20 -14 2 0 41.20 4.00 14 2 0 25.80 2.80 14 2 0 33.30 2.80 14 2 0 36.80 3.70 0 -3 0 -2.70 36.50 0 -3 0 0.10 0.30 0 3 0 0.00 0.20 0 3 0 0.20 1.50 -1 -3 0 226.98 50.69 -1 -3 0 132.09 9.50 1 -3 0 139.09 9.50 -1 3 0 135.29 9.40 1 3 0 142.09 10.70 -1 3 0 154.08 9.50 -1 3 0 122.09 9.60 -1 3 0 140.39 10.20 1 3 0 145.79 9.50 -2 -3 0 1980.10 149.49 2 3 0 1646.64 119.69 -2 3 0 1857.31 132.99 -3 -3 0 1763.02 157.58 -3 3 0 2079.29 147.29 4 -3 0 232.58 16.00 -4 -3 0 223.68 16.00 -4 -3 0 353.16 69.49 -4 -3 0 245.98 16.30 -4 -3 0 246.58 16.00 -4 3 0 345.27 53.29 4 3 0 205.78 18.30 -5 -3 0 505.85 35.60 5 -3 0 529.85 35.60 -5 -3 0 556.04 103.69 5 3 0 546.15 35.70 -5 3 0 797.02 187.58 -5 3 0 624.24 69.79 -5 3 0 482.75 35.80 5 3 0 566.84 38.90 -6 -3 0 795.72 58.19 -6 -3 0 912.31 57.79 -6 -3 0 677.93 146.29 6 -3 0 842.72 57.59 -6 3 0 924.11 100.89 6 3 0 859.61 58.09 6 3 0 826.32 61.29 6 3 0 855.41 57.79 7 -3 0 0.00 0.60 7 -3 0 -0.10 0.60 -7 -3 0 -0.20 1.20 7 -3 0 1.10 0.90 -7 -3 0 16.40 86.69 -7 -3 0 0.30 1.20 -7 -3 0 1.30 0.60 -7 -3 0 -0.80 1.00 -7 3 0 0.70 1.00 7 3 0 2.20 1.60 -7 3 0 26.50 55.89 7 3 0 -27.20 16.20 -7 3 0 -0.70 1.40 7 3 0 3.00 1.10 -8 -3 0 -31.50 88.89 -8 -3 0 12.10 2.30 -8 -3 0 6.40 2.30 -8 -3 0 11.20 2.80 -8 -3 0 10.40 2.50 -8 -3 0 9.10 2.50 -8 -3 0 7.80 2.20 8 3 0 13.20 2.20 8 3 0 11.10 2.40 8 3 0 8.70 1.50 8 3 0 9.60 2.10 8 3 0 12.70 3.20 9 -3 0 164.38 11.50 9 -3 0 158.38 12.60 9 -3 0 171.38 11.60 -9 3 0 4.70 73.49 -9 3 0 141.29 11.70 -9 3 0 141.59 11.90 -9 3 0 147.69 12.20 -10 -3 0 19.20 3.60 10 -3 0 20.00 2.90 -10 -3 0 15.70 3.00 10 -3 0 25.60 4.50 10 -3 0 21.90 2.90 10 -3 0 21.50 2.90 -10 -3 0 21.20 4.20 -10 -3 0 14.60 3.50 -10 -3 0 28.60 158.28 -10 3 0 -4.20 76.99 -10 3 0 20.40 3.60 10 3 0 20.30 3.20 10 3 0 17.30 3.30 10 3 0 23.00 4.70 -10 3 0 24.50 4.70 -10 3 0 24.10 5.50 -10 3 0 17.30 3.50 10 3 0 22.80 3.20 10 3 0 19.60 2.70 -10 3 0 18.50 3.10 -10 3 0 17.60 3.20 11 -3 0 38.10 6.70 -11 -3 0 -12.70 178.38 -11 -3 0 50.59 5.40 11 -3 0 47.70 5.90 11 -3 0 49.80 4.50 -11 -3 0 44.40 5.60 11 -3 0 52.19 4.60 -11 3 0 41.90 5.20 -11 3 0 48.80 5.30 -11 3 0 2.80 84.89 -11 3 0 56.99 6.40 -11 3 0 39.40 5.10 -11 3 0 57.29 6.00 11 3 0 37.40 5.60 -11 3 0 45.90 5.50 11 3 0 49.50 5.00 11 3 0 55.19 4.80 11 3 0 47.60 5.80 11 3 0 47.00 4.60 -12 -3 0 4.20 2.10 12 -3 0 3.70 2.00 -12 -3 0 2.30 2.30 -12 -3 0 79.49 206.48 12 -3 0 3.10 1.90 12 -3 0 4.20 1.40 -12 3 0 1.60 1.80 -12 3 0 3.70 2.80 -12 3 0 4.00 1.70 12 3 0 2.30 2.10 12 3 0 2.60 1.90 12 3 0 4.40 1.60 12 3 0 3.40 1.40 -12 3 0 -62.99 142.79 -12 3 0 3.60 1.70 -13 -3 0 34.90 3.80 13 3 0 27.90 3.70 -13 3 0 24.60 3.20 13 3 0 26.10 2.90 13 3 0 24.10 2.90 13 3 0 32.00 3.30 14 -3 0 51.79 4.00 14 -3 0 55.29 4.00 14 3 0 44.90 3.70 14 3 0 40.90 4.40 0 -4 0 14.50 54.09 0 -4 0 2.50 0.70 0 4 0 4.40 2.10 -1 -4 0 284.27 20.70 1 -4 0 302.67 20.60 -1 -4 0 318.77 20.60 1 -4 0 276.37 20.30 -1 4 0 309.17 21.50 1 4 0 297.67 20.30 -1 4 0 318.47 20.50 1 4 0 319.07 20.50 -2 -4 0 10.20 62.59 2 4 0 0.60 0.40 2 4 0 2.00 2.80 -3 -4 0 254.37 17.20 -3 -4 0 246.58 17.30 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2.70 8 4 0 11.10 1.70 -8 4 0 -86.69 61.69 -8 4 0 13.40 2.90 8 4 0 12.40 2.60 8 4 0 10.20 3.00 8 4 0 11.20 2.20 9 -4 0 404.86 30.00 -9 -4 0 397.46 31.20 -9 -4 0 433.86 30.70 -9 -4 0 519.85 177.28 9 -4 0 451.05 29.80 -9 -4 0 448.76 31.00 -9 -4 0 411.16 30.40 -9 -4 0 388.66 30.10 -9 4 0 480.15 31.40 9 4 0 427.36 30.10 9 4 0 442.46 30.60 9 4 0 410.36 31.60 9 4 0 408.66 30.10 9 4 0 463.95 29.60 10 -4 0 136.79 9.60 -10 -4 0 104.89 10.50 -10 -4 0 108.59 10.30 10 -4 0 142.49 10.90 10 -4 0 142.89 9.70 -10 -4 0 128.49 10.60 -10 -4 0 108.79 10.70 -10 -4 0 -17.90 172.38 10 -4 0 115.39 9.40 -10 -4 0 131.19 10.40 -10 4 0 112.19 10.00 -10 4 0 136.79 11.60 -10 4 0 67.39 79.09 10 4 0 129.69 10.20 -10 4 0 122.39 9.90 10 4 0 121.29 9.20 -10 4 0 119.59 11.00 -10 4 0 113.29 10.00 -10 4 0 114.99 9.60 10 4 0 117.79 9.70 10 4 0 123.09 9.70 10 4 0 122.49 11.20 11 -4 0 10.00 2.00 11 -4 0 10.80 2.90 11 -4 0 6.80 1.70 -11 4 0 5.20 1.70 -11 4 0 5.60 2.50 -11 4 0 7.80 2.40 -11 4 0 39.90 85.79 -12 -4 0 56.69 5.50 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47.60 3.60 -5 -5 0 49.99 4.10 -5 -5 0 48.50 4.60 5 -5 0 45.30 3.80 -5 5 0 38.80 3.80 5 5 0 49.40 3.70 5 5 0 55.89 10.50 -5 5 0 24.30 38.20 5 5 0 49.99 4.10 5 5 0 48.40 4.30 -6 -5 0 25.50 2.20 -6 -5 0 25.50 3.80 -6 -5 0 19.80 3.30 -6 -5 0 19.00 3.70 6 -5 0 19.10 2.40 -6 -5 0 22.20 98.09 6 -5 0 19.50 2.30 -6 -5 0 20.40 3.80 -6 -5 0 26.00 2.60 6 -5 0 22.00 2.30 -6 5 0 38.80 49.90 6 5 0 23.20 2.60 6 5 0 24.30 2.30 -6 5 0 20.00 2.70 -6 5 0 22.30 3.40 6 5 0 22.80 2.60 -6 5 0 28.80 5.30 6 5 0 20.90 3.80 6 5 0 26.10 2.80 -6 5 0 30.90 5.30 6 5 0 17.50 11.40 -7 -5 0 6.90 2.20 7 -5 0 8.10 1.80 7 -5 0 8.30 1.90 -7 -5 0 10.90 2.90 7 -5 0 8.60 2.40 7 -5 0 8.50 1.70 -7 -5 0 9.60 2.50 -7 -5 0 5.90 2.30 -7 -5 0 45.20 114.79 7 5 0 10.60 3.00 -7 5 0 8.00 2.20 7 5 0 11.40 2.20 7 5 0 -8.60 15.40 7 5 0 8.00 1.90 -7 5 0 7.50 2.00 -7 5 0 9.30 3.70 -7 5 0 10.40 2.60 -7 5 0 8.80 2.20 -7 5 0 10.10 3.20 7 5 0 9.10 2.20 -8 -5 0 36.40 4.90 -8 -5 0 39.70 4.10 -8 -5 0 37.70 4.30 -8 -5 0 33.60 4.70 -8 -5 0 48.60 5.10 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251.97 21.10 4 6 0 252.07 17.50 4 6 0 244.58 17.80 -4 6 0 236.88 53.89 -5 -6 0 10.90 2.00 -5 -6 0 13.80 1.80 -5 -6 0 12.40 2.90 -5 -6 0 20.50 3.30 -5 -6 0 13.60 2.30 5 6 0 14.10 2.30 5 6 0 9.70 2.30 5 6 0 13.60 9.70 5 6 0 12.70 3.00 5 6 0 14.20 2.30 5 6 0 16.30 1.90 6 -6 0 54.29 5.30 6 -6 0 59.39 5.00 -6 -6 0 67.59 4.80 -6 -6 0 63.69 6.50 -6 -6 0 59.29 5.70 -6 -6 0 152.38 135.19 -6 -6 0 62.69 5.90 -6 -6 0 72.39 5.60 -6 -6 0 48.90 5.90 -6 -6 0 50.09 5.00 6 -6 0 58.29 4.90 6 -6 0 57.79 5.20 6 -6 0 60.69 5.90 -6 -6 0 63.39 5.30 6 6 0 56.29 6.10 -6 6 0 62.69 5.50 -6 6 0 59.59 6.30 -6 6 0 52.69 5.30 -6 6 0 64.69 6.70 6 6 0 58.19 5.20 6 6 0 54.99 5.40 6 6 0 69.99 4.90 6 6 0 87.49 17.20 -6 6 0 30.90 51.09 6 6 0 54.59 5.10 -6 6 0 67.69 5.90 -7 -6 0 -0.10 1.40 7 -6 0 0.80 1.00 -7 -6 0 0.90 1.70 -7 -6 0 1.50 1.70 7 -6 0 0.50 1.00 -7 -6 0 -27.60 128.39 7 -6 0 -0.40 0.90 7 -6 0 -0.50 1.40 -7 -6 0 1.60 1.20 7 -6 0 0.50 0.80 -7 -6 0 1.40 2.00 -7 -6 0 -0.50 1.40 -7 6 0 1.90 2.60 -7 6 0 -2.70 58.39 7 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0 6.00 3.60 10 -6 0 8.80 3.10 -10 -6 0 7.60 2.90 10 -6 0 9.70 2.50 10 -6 0 13.80 2.30 -10 -6 0 9.60 2.80 10 6 0 12.20 3.70 10 6 0 10.40 2.20 10 6 0 9.20 3.50 -10 6 0 7.10 2.30 -10 6 0 40.40 81.39 10 6 0 9.60 2.90 -10 6 0 11.50 3.40 10 6 0 10.60 2.70 -10 6 0 10.60 4.40 -11 -6 0 136.69 10.20 11 -6 0 127.69 9.70 11 -6 0 132.19 9.20 11 -6 0 140.59 10.30 -11 6 0 112.59 9.20 -11 6 0 127.49 9.40 -11 6 0 102.19 9.30 11 6 0 104.89 8.90 -11 6 0 140.69 11.00 11 6 0 113.79 10.70 -11 6 0 115.99 9.20 11 6 0 99.99 10.30 11 6 0 109.99 9.00 -11 6 0 104.69 10.30 12 -6 0 0.80 0.90 -12 -6 0 -4.70 2.00 12 -6 0 -1.20 1.00 12 -6 0 0.40 0.90 12 6 0 0.70 1.20 -12 6 0 1.90 1.20 12 6 0 -2.00 2.60 -12 6 0 -0.60 1.20 -12 6 0 -1.50 1.60 -12 6 0 -1.90 1.50 -12 6 0 0.40 1.50 13 -6 0 1.40 0.80 13 -6 0 0.50 0.90 13 6 0 0.70 1.10 -13 6 0 0.40 1.20 -13 6 0 0.60 1.40 -13 6 0 0.40 0.90 0 -7 0 -0.20 0.60 0 -7 0 -195.28 166.68 0 -7 0 -0.10 0.50 0 -7 0 0.40 0.60 0 7 0 -0.10 0.40 0 7 0 0.00 3.20 0 7 0 0.50 0.60 -1 -7 0 40.30 3.50 1 -7 0 34.40 3.40 -1 -7 0 122.69 169.38 1 -7 0 36.40 3.50 -1 -7 0 37.10 3.50 -1 -7 0 36.30 3.70 1 -7 0 39.00 3.20 -1 -7 0 36.80 3.20 1 7 0 44.30 3.00 -1 7 0 40.20 3.60 -1 7 0 29.00 5.10 1 7 0 41.40 7.40 1 7 0 37.40 3.60 -2 -7 0 197.68 14.30 -2 -7 0 205.28 14.80 -2 -7 0 205.68 15.00 -2 -7 0 199.08 14.40 -2 -7 0 641.94 171.58 -2 -7 0 203.28 14.80 2 7 0 243.68 18.90 2 7 0 206.28 15.00 3 7 0 30.00 3.30 3 7 0 33.80 3.10 -4 -7 0 100.19 7.30 -4 -7 0 93.59 7.50 -4 -7 0 92.19 7.40 -4 -7 0 94.19 7.90 -4 -7 0 97.99 7.50 4 -7 0 87.79 7.20 -4 -7 0 175.08 161.28 -4 -7 0 87.79 8.40 4 7 0 97.49 7.30 4 7 0 132.09 14.90 4 7 0 95.69 7.70 4 7 0 81.49 8.10 -4 7 0 151.98 51.69 5 -7 0 74.49 6.00 -5 -7 0 73.29 6.20 -5 -7 0 70.29 7.30 -5 -7 0 -46.10 143.59 5 -7 0 81.09 7.10 5 -7 0 70.29 6.10 5 -7 0 72.59 5.90 5 7 0 93.09 14.00 5 7 0 83.29 6.20 -5 7 0 84.49 6.60 -5 7 0 23.10 48.40 -5 7 0 77.29 7.60 -5 7 0 66.79 6.20 -5 7 0 63.79 6.30 -5 7 0 82.39 6.80 -6 -7 0 126.19 160.08 -6 -7 0 6.20 1.80 -6 -7 0 4.50 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305.67 -10 -7 0 12.00 3.30 -10 -7 0 6.40 2.40 10 7 0 10.10 1.80 10 7 0 11.90 2.70 10 7 0 18.40 3.40 10 7 0 16.00 4.20 11 -7 0 1.00 1.20 11 -7 0 2.20 1.00 11 -7 0 2.50 1.20 -11 -7 0 1.80 2.00 -11 7 0 0.00 1.90 -11 7 0 1.00 1.40 -11 7 0 0.50 1.30 11 7 0 1.10 1.30 -11 7 0 0.90 1.50 -11 7 0 2.30 2.40 -11 7 0 0.00 1.40 11 7 0 2.40 2.40 12 -7 0 3.00 1.40 12 -7 0 4.60 1.20 -12 -7 0 0.90 1.70 12 -7 0 5.10 1.30 12 7 0 1.80 2.10 -12 7 0 3.80 1.30 -12 7 0 3.70 2.00 -12 7 0 8.70 2.40 -12 7 0 2.70 1.60 12 7 0 2.90 1.50 -12 7 0 2.40 1.70 13 -7 0 36.80 2.90 13 -7 0 32.00 2.90 13 7 0 41.70 3.70 -13 7 0 25.50 3.20 0 -8 0 2166.28 155.68 0 8 0 2433.46 156.18 0 8 0 2340.97 157.58 1 -8 0 1.60 0.90 -1 -8 0 1.10 0.80 -1 -8 0 2.90 1.20 -1 -8 0 2.90 1.40 -1 -8 0 2.80 1.10 -1 -8 0 0.90 0.80 -1 -8 0 2.40 1.90 1 8 0 2.30 1.30 1 8 0 5.10 5.30 1 8 0 3.20 0.70 1 8 0 1.50 1.30 -1 8 0 2.50 3.60 -2 -8 0 758.32 51.89 -2 -8 0 1126.19 255.47 -2 -8 0 803.22 51.39 -2 -8 0 753.52 51.79 -2 -8 0 728.23 51.99 -2 -8 0 706.33 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5.90 2.80 6 4 -14 1.20 1.00 6 4 -14 2.80 1.30 6 4 -14 3.10 2.10 6 4 -14 1.40 1.10 6 4 -14 0.40 1.50 5 -4 -14 5.00 1.40 5 4 -14 5.20 1.60 -5 4 14 5.90 1.40 5 4 -14 3.90 1.60 5 4 -14 5.10 1.60 5 4 -14 7.20 3.20 5 4 -14 4.20 1.80 4 -4 -14 2.30 1.20 -4 -4 14 2.70 1.10 4 4 -14 4.60 2.80 4 4 -14 4.00 1.50 -4 4 14 1.80 1.00 4 4 -14 3.50 1.90 4 4 -14 3.40 1.50 4 4 -14 1.70 1.30 3 -4 -14 72.89 6.00 -3 -4 14 68.79 5.30 3 4 -14 54.99 5.70 3 4 -14 56.29 6.20 3 4 -14 67.29 7.60 -3 4 14 65.69 5.30 3 4 -14 60.69 6.50 3 4 -14 54.49 7.60 3 4 -14 70.99 5.70 3 4 -14 54.99 6.00 2 -4 -14 4.00 1.60 2 -4 -14 3.70 1.80 2 -4 -14 0.00 1.20 -2 -4 14 3.50 1.30 2 -4 -14 -1.70 3.40 2 -4 -14 1.90 1.30 2 4 -14 1.60 1.40 2 4 -14 4.80 4.90 2 4 -14 2.30 1.40 2 4 -14 1.00 1.30 2 4 -14 2.50 1.90 -2 4 14 2.30 1.10 2 4 -14 1.70 1.30 2 4 -14 2.90 1.60 2 4 -14 0.40 2.10 1 -4 -14 112.19 8.40 1 -4 -14 89.69 8.30 1 -4 -14 91.59 7.80 1 -4 -14 109.89 8.50 1 -4 -14 85.99 8.90 1 -4 -14 93.19 8.70 -1 -4 14 102.29 7.60 1 -4 -14 79.29 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2.70 2.00 7 5 -14 0.70 1.50 6 -5 -14 7.90 1.90 -6 -5 14 5.50 1.70 -6 -5 14 8.20 1.60 6 5 -14 0.90 1.20 6 5 -14 4.70 1.60 6 5 -14 7.90 2.60 -6 5 14 3.30 1.30 6 5 -14 6.40 2.20 6 5 -14 1.60 1.50 6 5 -14 2.90 1.30 -5 -5 14 9.30 1.90 -5 -5 14 3.90 1.70 5 -5 -14 9.10 1.70 5 5 -14 11.00 3.60 5 5 -14 6.80 1.40 5 5 -14 5.80 1.50 5 5 -14 5.30 1.60 -5 5 14 6.80 1.50 5 5 -14 5.30 1.90 5 5 -14 9.10 2.90 4 5 -14 5.10 1.60 4 5 -14 10.60 2.70 4 5 -14 7.00 3.00 4 5 -14 8.60 2.00 4 5 -14 11.40 4.00 -4 5 14 6.20 1.30 4 5 -14 4.40 1.60 3 5 -14 42.20 7.30 -3 5 14 30.80 2.90 3 5 -14 22.90 3.60 3 5 -14 26.00 4.30 3 5 -14 30.00 5.40 3 5 -14 22.40 3.50 -2 -5 14 39.60 3.50 2 5 -14 40.10 5.60 2 5 -14 38.30 5.00 2 5 -14 37.60 4.80 2 5 -14 45.00 4.20 2 5 -14 40.00 3.90 2 5 -14 34.50 3.70 2 5 -14 43.10 4.60 2 5 -14 28.00 3.80 1 -5 -14 1.00 1.50 1 -5 -14 0.30 1.10 -1 -5 14 1.50 1.20 1 -5 -14 0.70 1.10 1 -5 -14 0.80 1.60 1 5 -14 2.10 2.50 1 5 -14 0.20 1.40 1 5 -14 0.50 1.10 1 5 -14 0.80 1.20 1 5 -14 1.00 1.50 -1 5 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-17 18.70 2.20 -1 0 -17 13.80 1.70 -1 0 -17 16.20 2.50 -1 0 -17 17.50 1.90 -1 0 -17 10.80 1.90 -2 0 -17 0.70 1.00 3 -1 -17 0.90 0.70 3 -1 -17 0.30 0.60 3 1 -17 1.30 0.60 3 1 -17 0.10 0.50 3 1 -17 -0.50 0.50 2 -1 -17 7.00 1.40 2 -1 -17 5.00 1.00 2 1 -17 7.60 1.70 2 1 -17 6.10 1.20 1 -1 -17 13.10 1.90 1 -1 -17 8.60 1.40 1 -1 -17 8.30 1.50 1 1 -17 10.20 1.50 0 -1 -17 16.30 1.60 0 -1 -17 11.90 2.00 0 1 -17 14.30 2.00 0 1 -17 17.70 1.80 0 1 -17 13.20 2.00 -1 -1 -17 0.10 0.60 -1 -1 -17 -0.50 0.80 -1 -1 -17 0.60 0.70 -1 -1 -17 0.20 0.60 -1 -1 -17 0.00 0.90 -1 -1 -17 0.50 0.80 -1 1 -17 0.10 0.60 -1 1 -17 -0.10 0.60 -1 1 -17 -0.30 0.70 -1 1 -17 0.50 0.90 -1 1 -17 -0.50 0.70 3 -2 -17 67.29 4.60 3 2 -17 59.79 4.60 3 2 -17 53.19 4.80 2 -2 -17 0.10 0.50 2 -2 -17 0.90 0.70 2 2 -17 -0.90 0.70 2 2 -17 0.10 1.20 2 2 -17 0.40 0.60 2 2 -17 0.10 0.70 2 2 -17 0.60 0.70 1 -2 -17 2.10 0.80 1 -2 -17 3.60 1.00 1 -2 -17 2.60 1.00 1 2 -17 3.00 0.90 1 2 -17 1.90 0.80 1 2 -17 1.80 1.10 0 -2 -17 3.50 1.10 0 -2 -17 5.90 1.30 0 -2 -17 5.50 1.20 0 2 -17 7.00 1.40 0 2 -17 5.70 1.20 0 2 -17 5.80 1.40 0 2 -17 5.70 1.20 -1 -2 -17 0.30 1.00 -1 -2 -17 1.50 0.70 -1 -2 -17 0.10 0.70 -1 -2 -17 0.50 0.90 -1 -2 -17 -0.40 0.50 -1 2 -17 -0.10 0.50 -1 2 -17 0.50 0.60 -1 2 -17 0.30 0.70 -1 2 -17 0.50 0.60 -1 2 -17 0.40 0.80 1 -3 -17 8.30 1.50 1 3 -17 13.10 1.60 1 3 -17 12.60 1.70 1 3 -17 9.00 1.40 0 -3 -17 3.20 1.00 0 3 -17 3.20 0.90 0 3 -17 2.20 1.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 10771 _olex2_submission_special_instructions 'No special instructions were received'