data_rat27 _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H32 N2 O3' _chemical_formula_weight 432.54 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' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.1818(13) _cell_length_b 9.8124(7) _cell_length_c 14.8937(9) _cell_angle_alpha 105.663(6) _cell_angle_beta 98.138(9) _cell_angle_gamma 105.425(10) _cell_volume 1212.1(2) _cell_formula_units_Z 2 _cell_measurement_temperature 140.00(10) _cell_measurement_reflns_used 2437 _cell_measurement_theta_min 3.1610 _cell_measurement_theta_max 73.3340 _exptl_crystal_description irregular _exptl_crystal_colour 'clear pale colourless' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.185 _exptl_crystal_F_000 464 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.278 _exptl_crystal_size_mid 0.156 _exptl_crystal_size_min 0.021 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 -1 0.0847 0 0 1 0.0624 0 -1 1 0.1059 0 1 -1 0.1314 1 0 0 0.0083 -1 0 0 0.0129 0 -1 0 0.1202 -1 2 0 0.1449 _exptl_absorpt_coefficient_mu 0.612 _shelx_estimated_absorpt_T_min 0.848 _shelx_estimated_absorpt_T_max 0.987 _exptl_absorpt_correction_T_min 0.608 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018) Numerical absorption correction based on gaussian integration over a multifaceted crystal model. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 140.00(10) _diffrn_ambient_environment N~2~ _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_monochromator mirror _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2' _diffrn_detector 'CCD plate' _diffrn_detector_type AtlasS2 _diffrn_detector_area_resol_mean 5.2817 _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 -116.00 -9.00 1.00 9.06 -- -40.41 -77.00 0.00 107 2 \w -115.00 -25.00 1.00 9.06 -- -40.41 -38.00-120.00 90 3 \w 25.00 90.00 1.00 9.06 -- 40.41-125.00-120.00 65 4 \w 2.00 30.00 1.00 9.06 -- 40.41 -99.00-120.00 28 5 \w 1.00 66.00 1.00 9.06 -- 40.41 -99.00 120.00 65 6 \w 88.00 115.00 1.00 9.06 -- 40.41 38.00 30.00 27 7 \w 101.00 172.00 1.00 36.24 -- 107.03 125.00 0.00 71 8 \w 93.00 169.00 1.00 36.24 -- 107.03 30.00 0.00 76 9 \w 88.00 178.00 1.00 36.24 -- 107.03 45.00 60.00 90 10 \w 79.00 118.00 1.00 36.24 -- 107.03-125.00 60.00 39 11 \w 34.00 131.00 1.00 36.24 -- 107.03 -77.00 60.00 97 12 \w 39.00 118.00 1.00 36.24 -- 107.03-125.00-120.00 79 13 \w 76.00 134.00 1.00 36.24 -- 107.03 -30.00-180.00 58 14 \w 102.00 129.00 1.00 36.24 -- 107.03 125.00 -90.00 27 15 \w 34.00 97.00 1.00 36.24 -- 107.03 -94.00 -60.00 63 16 \w 38.00 134.00 1.00 36.24 -- 107.03 -30.00 30.00 96 17 \w 59.00 134.00 1.00 36.24 -- 107.03 -61.00 -90.00 75 ; _diffrn_measurement_method '\w scans' _diffrn_reflns_number 8111 _diffrn_reflns_av_unetI/netI 0.0519 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.166 _diffrn_reflns_theta_max 73.831 _diffrn_reflns_theta_full 67.684 _diffrn_measured_fraction_theta_max 0.956 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.956 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.956 _diffrn_reflns_point_group_measured_fraction_full 0.995 _reflns_number_total 4705 _reflns_number_gt 3506 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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. ; _computing_data_collection 'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)' _computing_cell_refinement 'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics 'Mercury 4.1.0 (CCDC, 2019)' _computing_publication_material 'CIFTab (Sheldrick, 2015)' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.0302P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 0.0038(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 4705 _refine_ls_number_parameters 421 _refine_ls_number_restraints 117 _refine_ls_R_factor_all 0.0700 _refine_ls_R_factor_gt 0.0520 _refine_ls_wR_factor_ref 0.1552 _refine_ls_wR_factor_gt 0.1384 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 O1 O 0.6390(2) 0.7814(2) 0.07954(12) 0.0579(4) Uani 1 1 d . . . . . O2 O 0.71074(17) 0.49089(15) 0.04661(9) 0.0437(3) Uani 1 1 d . . . . . O3 O 0.83773(16) 0.48162(15) 0.18534(9) 0.0416(3) Uani 1 1 d . . . . . N1 N 0.60830(19) 0.85756(18) 0.30845(10) 0.0399(4) Uani 1 1 d . . . . . N2 N 0.40050(18) 0.46854(17) 0.14246(11) 0.0373(4) Uani 1 1 d . . . . . H2 H 0.378(3) 0.465(3) 0.0867(19) 0.041(6) Uiso 1 1 d . . . . . C1 C 0.5282(3) 0.8331(3) 0.38484(14) 0.0509(5) Uani 1 1 d . . . . . H1A H 0.417(3) 0.836(3) 0.3715(17) 0.044(6) Uiso 1 1 d . . . . . H1B H 0.586(3) 0.921(3) 0.447(2) 0.058(7) Uiso 1 1 d . . . . . C2 C 0.5251(3) 0.6843(3) 0.39829(14) 0.0534(5) Uani 1 1 d . . . . . H2A H 0.629(3) 0.688(3) 0.430(2) 0.060(7) Uiso 1 1 d . . . . . H2B H 0.454(4) 0.660(4) 0.438(2) 0.077(9) Uiso 1 1 d . . . . . C3 C 0.4638(2) 0.5645(2) 0.30324(13) 0.0432(4) Uani 1 1 d . . . . . C4 C 0.3942(2) 0.4057(2) 0.27740(15) 0.0436(4) Uani 1 1 d . . . . . C5 C 0.3561(3) 0.3058(3) 0.32896(18) 0.0549(6) Uani 1 1 d . . . . . H5 H 0.377(3) 0.342(3) 0.396(2) 0.048(6) Uiso 1 1 d . . . . . C6 C 0.2837(3) 0.1562(3) 0.2792(2) 0.0578(6) Uani 1 1 d . . . . . H6 H 0.253(4) 0.085(4) 0.315(2) 0.077(9) Uiso 1 1 d . . . . . C7 C 0.2492(2) 0.1032(3) 0.17921(19) 0.0510(5) Uani 1 1 d . . . . . H7 H 0.202(3) -0.003(3) 0.147(2) 0.058(7) Uiso 1 1 d . . . . . C8 C 0.2840(2) 0.1979(2) 0.12591(16) 0.0447(5) Uani 1 1 d . . . . . H8 H 0.259(3) 0.162(3) 0.0518(17) 0.043(6) Uiso 1 1 d . . . . . C9 C 0.3560(2) 0.3498(2) 0.17612(14) 0.0396(4) Uani 1 1 d . . . . . C10 C 0.4655(2) 0.5984(2) 0.22020(12) 0.0363(4) Uani 1 1 d . . . . . C11 C 0.5238(2) 0.7508(2) 0.21168(12) 0.0367(4) Uani 1 1 d . . . . . C12 C 0.3912(2) 0.7917(2) 0.16212(14) 0.0440(5) Uani 1 1 d . . . . . H12A H 0.334(3) 0.708(3) 0.1010(18) 0.047(6) Uiso 1 1 d . . . . . H12B H 0.315(3) 0.796(3) 0.202(2) 0.060(8) Uiso 1 1 d . . . . . H12C H 0.434(3) 0.891(3) 0.1452(19) 0.056(7) Uiso 1 1 d . . . . . C13 C 0.6489(2) 0.7490(2) 0.15233(13) 0.0386(4) Uani 1 1 d . . . . . C14 C 0.7852(2) 0.7033(2) 0.19075(14) 0.0400(4) Uani 1 1 d . . . . . H14 H 0.784(3) 0.707(3) 0.2564(18) 0.042(6) Uiso 1 1 d . . . . . C15 C 0.9373(3) 0.8076(3) 0.1842(2) 0.0665(7) Uani 1 1 d . . . . . H15A H 1.022(4) 0.776(3) 0.216(2) 0.075(9) Uiso 1 1 d . . . . . H15B H 0.947(4) 0.912(4) 0.223(2) 0.070(8) Uiso 1 1 d . . . . . H15C H 0.936(5) 0.796(4) 0.109(3) 0.106(13) Uiso 1 1 d . . . . . C16 C 0.7699(2) 0.5455(2) 0.13101(13) 0.0365(4) Uani 1 1 d . . . . . C17 C 0.8535(2) 0.3309(2) 0.14424(13) 0.0432(5) Uani 1 1 d . . . . . C18 C 0.6946(3) 0.2151(3) 0.10786(17) 0.0504(5) Uani 1 1 d . . . . . H18A H 0.704(3) 0.115(3) 0.0900(19) 0.054(7) Uiso 1 1 d . . . . . H18B H 0.628(3) 0.230(3) 0.0536(19) 0.052(7) Uiso 1 1 d . . . . . H18C H 0.636(3) 0.218(3) 0.157(2) 0.060(8) Uiso 1 1 d . . . . . C19 C 0.9479(3) 0.3351(3) 0.06800(15) 0.0518(5) Uani 1 1 d . . . . . H19A H 0.889(3) 0.344(3) 0.009(2) 0.054(7) Uiso 1 1 d . . . . . H19B H 1.051(4) 0.419(4) 0.092(3) 0.085(10) Uiso 1 1 d . . . . . H19C H 0.960(4) 0.234(4) 0.047(2) 0.074(9) Uiso 1 1 d . . . . . C20 C 0.9464(3) 0.3135(3) 0.23088(17) 0.0559(6) Uani 1 1 d . . . . . H20A H 1.051(3) 0.390(3) 0.252(2) 0.056(7) Uiso 1 1 d . . . . . H20B H 0.966(4) 0.216(3) 0.211(2) 0.066(8) Uiso 1 1 d . . . . . H20C H 0.893(3) 0.314(3) 0.279(2) 0.061(8) Uiso 1 1 d . . . . . C21 C 0.6461(2) 1.0132(2) 0.30912(14) 0.0461(5) Uani 1 1 d . . . . . H21A H 0.550429 1.041840 0.306451 0.055 Uiso 0.61(3) 1 calc R U P A 1 H21B H 0.683969 1.020567 0.251017 0.055 Uiso 0.61(3) 1 calc R U P A 1 H21C H 0.550742 1.042315 0.307587 0.055 Uiso 0.39(3) 1 calc R U P A 2 H21D H 0.682075 1.020114 0.250396 0.055 Uiso 0.39(3) 1 calc R U P A 2 C22 C 0.7699(7) 1.1238(6) 0.3982(4) 0.0492(18) Uani 0.61(3) 1 d G U P A 1 C23 C 0.8971(11) 1.0866(7) 0.4337(7) 0.0586(19) Uani 0.61(3) 1 d G U P A 1 H23 H 0.906783 0.991919 0.403679 0.070 Uiso 0.61(3) 1 calc R U P A 1 C24 C 1.0101(10) 1.1880(9) 0.5131(8) 0.073(2) Uani 0.61(3) 1 d G U P A 1 H24 H 1.096973 1.162599 0.537300 0.088 Uiso 0.61(3) 1 calc R U P A 1 C25 C 0.9959(6) 1.3266(6) 0.5569(4) 0.061(2) Uani 0.61(3) 1 d G U P A 1 H25 H 1.073090 1.395915 0.611191 0.073 Uiso 0.61(3) 1 calc R U P A 1 C26 C 0.8687(10) 1.3638(8) 0.5215(5) 0.0554(16) Uani 0.61(3) 1 d G U P A 1 H26 H 0.859014 1.458554 0.551464 0.066 Uiso 0.61(3) 1 calc R U P A 1 C27 C 0.7557(9) 1.2624(9) 0.4421(5) 0.0443(14) Uani 0.61(3) 1 d G U P A 1 H27 H 0.668822 1.287876 0.417843 0.053 Uiso 0.61(3) 1 calc R U P A 1 C28 C 0.7671(11) 1.1197(10) 0.3938(6) 0.046(2) Uani 0.39(3) 1 d G U P A 2 C33 C 0.7313(12) 1.2336(16) 0.4556(9) 0.053(2) Uani 0.39(3) 1 d G U P A 2 H33 H 0.629643 1.240972 0.444062 0.064 Uiso 0.39(3) 1 calc R U P A 2 C32 C 0.8442(15) 1.3369(15) 0.5344(9) 0.065(3) Uani 0.39(3) 1 d G . P A 2 H32 H 0.819670 1.414750 0.576660 0.079 Uiso 0.39(3) 1 calc R U P A 2 C31 C 0.9929(12) 1.3262(11) 0.5513(7) 0.110(8) Uani 0.39(3) 1 d G . P A 2 H31 H 1.070005 1.396704 0.605145 0.132 Uiso 0.39(3) 1 calc R U P A 2 C30 C 1.0287(11) 1.2122(15) 0.4895(11) 0.070(3) Uani 0.39(3) 1 d G . P A 2 H30 H 1.130313 1.204881 0.501031 0.084 Uiso 0.39(3) 1 calc R U P A 2 C29 C 0.9158(13) 1.1090(13) 0.4107(10) 0.052(3) Uani 0.39(3) 1 d G . P A 2 H29 H 0.940288 1.031101 0.368432 0.063 Uiso 0.39(3) 1 calc R U P A 2 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 O1 0.0758(11) 0.0697(10) 0.0498(9) 0.0312(8) 0.0256(8) 0.0397(9) O2 0.0516(8) 0.0456(7) 0.0329(7) 0.0081(5) 0.0018(5) 0.0227(6) O3 0.0465(7) 0.0469(7) 0.0316(6) 0.0078(5) 0.0029(5) 0.0234(6) N1 0.0424(8) 0.0447(8) 0.0276(7) 0.0047(6) 0.0019(6) 0.0162(7) N2 0.0410(8) 0.0401(8) 0.0319(8) 0.0128(6) 0.0055(6) 0.0147(6) C1 0.0501(11) 0.0657(13) 0.0300(9) 0.0057(9) 0.0072(8) 0.0185(10) C2 0.0494(11) 0.0734(14) 0.0301(9) 0.0174(9) 0.0020(8) 0.0109(10) C3 0.0369(9) 0.0590(11) 0.0335(9) 0.0171(8) 0.0031(7) 0.0153(8) C4 0.0335(9) 0.0584(11) 0.0460(10) 0.0279(9) 0.0068(7) 0.0162(8) C5 0.0441(11) 0.0792(15) 0.0520(12) 0.0387(12) 0.0071(9) 0.0209(10) C6 0.0438(11) 0.0669(14) 0.0759(16) 0.0454(13) 0.0104(10) 0.0180(10) C7 0.0401(10) 0.0507(12) 0.0735(14) 0.0329(11) 0.0143(9) 0.0192(9) C8 0.0381(9) 0.0462(10) 0.0566(12) 0.0208(9) 0.0128(8) 0.0189(8) C9 0.0341(8) 0.0474(10) 0.0441(10) 0.0209(8) 0.0089(7) 0.0175(8) C10 0.0327(8) 0.0454(9) 0.0310(8) 0.0117(7) 0.0048(6) 0.0147(7) C11 0.0403(9) 0.0404(9) 0.0275(8) 0.0061(7) 0.0020(7) 0.0176(7) C12 0.0461(10) 0.0476(10) 0.0347(9) 0.0056(8) -0.0017(8) 0.0224(9) C13 0.0443(10) 0.0359(8) 0.0347(9) 0.0098(7) 0.0065(7) 0.0142(7) C14 0.0354(9) 0.0398(9) 0.0399(10) 0.0062(7) 0.0062(7) 0.0120(7) C15 0.0465(12) 0.0481(12) 0.093(2) 0.0077(12) 0.0222(12) 0.0072(10) C16 0.0336(8) 0.0420(9) 0.0338(9) 0.0101(7) 0.0058(7) 0.0150(7) C17 0.0474(10) 0.0489(10) 0.0360(9) 0.0099(8) 0.0039(8) 0.0264(9) C18 0.0542(12) 0.0469(11) 0.0520(12) 0.0162(9) 0.0063(10) 0.0220(9) C19 0.0540(12) 0.0676(14) 0.0418(10) 0.0143(10) 0.0112(9) 0.0356(11) C20 0.0628(14) 0.0708(15) 0.0419(11) 0.0174(10) 0.0039(10) 0.0390(13) C21 0.0501(11) 0.0439(10) 0.0387(9) 0.0040(8) -0.0001(8) 0.0210(9) C22 0.049(3) 0.050(3) 0.040(3) 0.005(2) 0.000(2) 0.017(2) C23 0.055(3) 0.050(2) 0.059(3) 0.009(2) -0.006(2) 0.018(2) C24 0.060(3) 0.062(3) 0.078(4) 0.013(3) -0.017(3) 0.017(3) C25 0.052(4) 0.058(4) 0.054(4) 0.012(3) -0.016(3) 0.010(3) C26 0.053(3) 0.051(3) 0.047(2) 0.002(2) 0.000(2) 0.011(2) C27 0.042(2) 0.048(3) 0.040(2) 0.0094(18) 0.0101(16) 0.0127(19) C28 0.047(4) 0.045(4) 0.040(4) 0.005(3) 0.002(3) 0.017(3) C33 0.052(3) 0.049(4) 0.042(3) 0.002(3) 0.007(3) 0.007(3) C32 0.071(6) 0.053(5) 0.049(4) -0.007(4) 0.006(4) 0.010(4) C31 0.121(15) 0.057(8) 0.089(11) -0.027(7) -0.030(10) 0.007(9) C30 0.050(4) 0.061(5) 0.082(6) 0.022(5) -0.019(4) 0.009(4) C29 0.055(4) 0.051(4) 0.049(5) 0.011(3) 0.008(3) 0.022(3) _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 O1 C13 1.207(3) . ? O2 C16 1.204(2) . ? O3 C16 1.332(2) . ? O3 C17 1.495(2) . ? N1 C21 1.470(3) . ? N1 C1 1.478(3) . ? N1 C11 1.487(2) . ? N2 C9 1.377(3) . ? N2 C10 1.387(2) . ? N2 H2 0.82(3) . ? C1 C2 1.520(4) . ? C1 H1A 1.02(2) . ? C1 H1B 1.04(3) . ? C2 C3 1.492(3) . ? C2 H2A 0.99(3) . ? C2 H2B 0.96(4) . ? C3 C10 1.366(3) . ? C3 C4 1.436(3) . ? C4 C5 1.405(3) . ? C4 C9 1.414(3) . ? C5 C6 1.378(4) . ? C5 H5 0.94(3) . ? C6 C7 1.396(4) . ? C6 H6 1.00(3) . ? C7 C8 1.381(3) . ? C7 H7 0.96(3) . ? C8 C9 1.397(3) . ? C8 H8 1.03(2) . ? C10 C11 1.495(3) . ? C11 C12 1.534(2) . ? C11 C13 1.547(3) . ? C12 H12A 1.01(3) . ? C12 H12B 0.98(3) . ? C12 H12C 1.06(3) . ? C13 C14 1.527(2) . ? C14 C16 1.521(3) . ? C14 C15 1.529(3) . ? C14 H14 0.97(2) . ? C15 H15A 1.01(3) . ? C15 H15B 1.00(3) . ? C15 H15C 1.09(4) . ? C17 C18 1.509(3) . ? C17 C20 1.519(3) . ? C17 C19 1.526(3) . ? C18 H18A 0.97(3) . ? C18 H18B 1.01(3) . ? C18 H18C 0.97(3) . ? C19 H19A 1.00(3) . ? C19 H19B 1.02(4) . ? C19 H19C 0.99(3) . ? C20 H20A 1.00(3) . ? C20 H20B 1.00(3) . ? C20 H20C 0.93(3) . ? C21 C28 1.480(8) . ? C21 C22 1.539(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 H21C 0.9900 . ? C21 H21D 0.9900 . ? C22 C23 1.3900 . ? C22 C27 1.3900 . ? C23 C24 1.3900 . ? C23 H23 0.9500 . ? C24 C25 1.3900 . ? C24 H24 0.9500 . ? C25 C26 1.3900 . ? C25 H25 0.9500 . ? C26 C27 1.3900 . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C33 1.3900 . ? C28 C29 1.3900 . ? C33 C32 1.3900 . ? C33 H33 0.9500 . ? C32 C31 1.3900 . ? C32 H32 0.9500 . ? C31 C30 1.3900 . ? C31 H31 0.9500 . ? C30 C29 1.3900 . ? C30 H30 0.9500 . ? C29 H29 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 C16 O3 C17 121.76(14) . . ? C21 N1 C1 111.96(17) . . ? C21 N1 C11 111.53(14) . . ? C1 N1 C11 113.28(16) . . ? C9 N2 C10 108.57(16) . . ? C9 N2 H2 125.5(17) . . ? C10 N2 H2 125.1(16) . . ? N1 C1 C2 110.80(18) . . ? N1 C1 H1A 112.7(14) . . ? C2 C1 H1A 108.8(13) . . ? N1 C1 H1B 107.6(16) . . ? C2 C1 H1B 111.2(15) . . ? H1A C1 H1B 106(2) . . ? C3 C2 C1 108.97(17) . . ? C3 C2 H2A 111.8(16) . . ? C1 C2 H2A 111.1(16) . . ? C3 C2 H2B 107(2) . . ? C1 C2 H2B 110.1(19) . . ? H2A C2 H2B 108(2) . . ? C10 C3 C4 107.39(17) . . ? C10 C3 C2 120.8(2) . . ? C4 C3 C2 131.78(19) . . ? C5 C4 C9 119.0(2) . . ? C5 C4 C3 134.6(2) . . ? C9 C4 C3 106.40(17) . . ? C6 C5 C4 118.9(2) . . ? C6 C5 H5 121.2(15) . . ? C4 C5 H5 119.8(16) . . ? C5 C6 C7 121.1(2) . . ? C5 C6 H6 119.6(18) . . ? C7 C6 H6 119.3(18) . . ? C8 C7 C6 121.7(2) . . ? C8 C7 H7 119.9(17) . . ? C6 C7 H7 118.4(17) . . ? C7 C8 C9 117.3(2) . . ? C7 C8 H8 123.6(13) . . ? C9 C8 H8 119.1(13) . . ? N2 C9 C8 129.95(18) . . ? N2 C9 C4 108.11(17) . . ? C8 C9 C4 121.94(19) . . ? C3 C10 N2 109.53(18) . . ? C3 C10 C11 126.48(17) . . ? N2 C10 C11 123.97(16) . . ? N1 C11 C10 108.35(14) . . ? N1 C11 C12 114.60(15) . . ? C10 C11 C12 110.85(16) . . ? N1 C11 C13 105.05(15) . . ? C10 C11 C13 107.36(14) . . ? C12 C11 C13 110.25(16) . . ? C11 C12 H12A 108.9(14) . . ? C11 C12 H12B 108.8(16) . . ? H12A C12 H12B 105(2) . . ? C11 C12 H12C 111.5(15) . . ? H12A C12 H12C 108.6(19) . . ? H12B C12 H12C 114(2) . . ? O1 C13 C14 121.89(19) . . ? O1 C13 C11 121.90(17) . . ? C14 C13 C11 116.20(16) . . ? C16 C14 C13 110.38(14) . . ? C16 C14 C15 107.58(17) . . ? C13 C14 C15 109.9(2) . . ? C16 C14 H14 109.7(13) . . ? C13 C14 H14 107.6(14) . . ? C15 C14 H14 111.7(14) . . ? C14 C15 H15A 105.2(19) . . ? C14 C15 H15B 107.5(18) . . ? H15A C15 H15B 109(2) . . ? C14 C15 H15C 109(2) . . ? H15A C15 H15C 113(3) . . ? H15B C15 H15C 113(3) . . ? O2 C16 O3 126.06(17) . . ? O2 C16 C14 124.32(17) . . ? O3 C16 C14 109.56(15) . . ? O3 C17 C18 109.46(16) . . ? O3 C17 C20 101.77(15) . . ? C18 C17 C20 111.9(2) . . ? O3 C17 C19 109.23(17) . . ? C18 C17 C19 113.81(18) . . ? C20 C17 C19 109.96(18) . . ? C17 C18 H18A 110.2(16) . . ? C17 C18 H18B 113.2(15) . . ? H18A C18 H18B 111(2) . . ? C17 C18 H18C 111.9(17) . . ? H18A C18 H18C 105(2) . . ? H18B C18 H18C 105(2) . . ? C17 C19 H19A 112.0(16) . . ? C17 C19 H19B 113(2) . . ? H19A C19 H19B 109(2) . . ? C17 C19 H19C 105.2(19) . . ? H19A C19 H19C 105(2) . . ? H19B C19 H19C 113(3) . . ? C17 C20 H20A 109.9(16) . . ? C17 C20 H20B 108.6(17) . . ? H20A C20 H20B 105(2) . . ? C17 C20 H20C 111.8(18) . . ? H20A C20 H20C 113(2) . . ? H20B C20 H20C 108(2) . . ? N1 C21 C28 113.3(4) . . ? N1 C21 C22 113.1(3) . . ? N1 C21 H21A 109.0 . . ? C22 C21 H21A 109.0 . . ? N1 C21 H21B 109.0 . . ? C22 C21 H21B 109.0 . . ? H21A C21 H21B 107.8 . . ? N1 C21 H21C 108.9 . . ? C28 C21 H21C 108.9 . . ? N1 C21 H21D 108.9 . . ? C28 C21 H21D 108.9 . . ? H21C C21 H21D 107.7 . . ? C23 C22 C27 120.0 . . ? C23 C22 C21 120.2(4) . . ? C27 C22 C21 119.8(4) . . ? C24 C23 C22 120.0 . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C25 120.0 . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C26 C25 C24 120.0 . . ? C26 C25 H25 120.0 . . ? C24 C25 H25 120.0 . . ? C25 C26 C27 120.0 . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C26 C27 C22 120.0 . . ? C26 C27 H27 120.0 . . ? C22 C27 H27 120.0 . . ? C33 C28 C29 120.0 . . ? C33 C28 C21 119.1(7) . . ? C29 C28 C21 120.9(7) . . ? C32 C33 C28 120.0 . . ? C32 C33 H33 120.0 . . ? C28 C33 H33 120.0 . . ? C33 C32 C31 120.0 . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C30 C31 C32 120.0 . . ? C30 C31 H31 120.0 . . ? C32 C31 H31 120.0 . . ? C31 C30 C29 120.0 . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C29 C28 120.0 . . ? C30 C29 H29 120.0 . . ? C28 C29 H29 120.0 . . ? 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 C21 N1 C1 C2 -166.36(16) . . . . ? C11 N1 C1 C2 66.5(2) . . . . ? N1 C1 C2 C3 -51.2(2) . . . . ? C1 C2 C3 C10 20.2(3) . . . . ? C1 C2 C3 C4 -158.6(2) . . . . ? C10 C3 C4 C5 -177.7(2) . . . . ? C2 C3 C4 C5 1.2(4) . . . . ? C10 C3 C4 C9 0.0(2) . . . . ? C2 C3 C4 C9 178.9(2) . . . . ? C9 C4 C5 C6 0.5(3) . . . . ? C3 C4 C5 C6 178.0(2) . . . . ? C4 C5 C6 C7 0.5(3) . . . . ? C5 C6 C7 C8 -0.8(3) . . . . ? C6 C7 C8 C9 0.2(3) . . . . ? C10 N2 C9 C8 179.16(19) . . . . ? C10 N2 C9 C4 -0.2(2) . . . . ? C7 C8 C9 N2 -178.45(19) . . . . ? C7 C8 C9 C4 0.8(3) . . . . ? C5 C4 C9 N2 178.26(18) . . . . ? C3 C4 C9 N2 0.1(2) . . . . ? C5 C4 C9 C8 -1.2(3) . . . . ? C3 C4 C9 C8 -179.28(17) . . . . ? C4 C3 C10 N2 -0.1(2) . . . . ? C2 C3 C10 N2 -179.14(18) . . . . ? C4 C3 C10 C11 178.41(17) . . . . ? C2 C3 C10 C11 -0.6(3) . . . . ? C9 N2 C10 C3 0.2(2) . . . . ? C9 N2 C10 C11 -178.38(16) . . . . ? C21 N1 C11 C10 -170.30(16) . . . . ? C1 N1 C11 C10 -42.9(2) . . . . ? C21 N1 C11 C12 -46.0(2) . . . . ? C1 N1 C11 C12 81.4(2) . . . . ? C21 N1 C11 C13 75.20(18) . . . . ? C1 N1 C11 C13 -157.40(16) . . . . ? C3 C10 C11 N1 11.0(3) . . . . ? N2 C10 C11 N1 -170.66(16) . . . . ? C3 C10 C11 C12 -115.5(2) . . . . ? N2 C10 C11 C12 62.8(2) . . . . ? C3 C10 C11 C13 124.0(2) . . . . ? N2 C10 C11 C13 -57.7(2) . . . . ? N1 C11 C13 O1 -121.7(2) . . . . ? C10 C11 C13 O1 123.1(2) . . . . ? C12 C11 C13 O1 2.3(3) . . . . ? N1 C11 C13 C14 58.60(19) . . . . ? C10 C11 C13 C14 -56.59(19) . . . . ? C12 C11 C13 C14 -177.44(15) . . . . ? O1 C13 C14 C16 -74.6(2) . . . . ? C11 C13 C14 C16 105.10(18) . . . . ? O1 C13 C14 C15 43.9(3) . . . . ? C11 C13 C14 C15 -136.42(19) . . . . ? C17 O3 C16 O2 2.6(3) . . . . ? C17 O3 C16 C14 -174.53(16) . . . . ? C13 C14 C16 O2 31.9(3) . . . . ? C15 C14 C16 O2 -88.0(3) . . . . ? C13 C14 C16 O3 -150.99(17) . . . . ? C15 C14 C16 O3 89.1(2) . . . . ? C16 O3 C17 C18 -65.4(2) . . . . ? C16 O3 C17 C20 176.07(19) . . . . ? C16 O3 C17 C19 59.8(2) . . . . ? C1 N1 C21 C28 68.6(5) . . . . ? C11 N1 C21 C28 -163.3(5) . . . . ? C1 N1 C21 C22 67.6(4) . . . . ? C11 N1 C21 C22 -164.3(3) . . . . ? N1 C21 C22 C23 40.5(6) . . . . ? N1 C21 C22 C27 -140.7(6) . . . . ? C27 C22 C23 C24 0.0 . . . . ? C21 C22 C23 C24 178.8(5) . . . . ? C22 C23 C24 C25 0.0 . . . . ? C23 C24 C25 C26 0.0 . . . . ? C24 C25 C26 C27 0.0 . . . . ? C25 C26 C27 C22 0.0 . . . . ? C23 C22 C27 C26 0.0 . . . . ? C21 C22 C27 C26 -178.8(5) . . . . ? N1 C21 C28 C33 -119.7(9) . . . . ? N1 C21 C28 C29 61.8(10) . . . . ? C29 C28 C33 C32 0.0 . . . . ? C21 C28 C33 C32 -178.6(7) . . . . ? C28 C33 C32 C31 0.0 . . . . ? C33 C32 C31 C30 0.0 . . . . ? C32 C31 C30 C29 0.0 . . . . ? C31 C30 C29 C28 0.0 . . . . ? C33 C28 C29 C30 0.0 . . . . ? C21 C28 C29 C30 178.5(8) . . . . ? _refine_diff_density_max 0.238 _refine_diff_density_min -0.188 _refine_diff_density_rms 0.041 _shelx_res_file ; TITL RAT27 in P-1 rat27.res created by SHELXL-2018/3 at 15:47:26 on 20-May-2019 CELL 1.54184 9.181826 9.812438 14.893667 105.6632 98.1381 105.4248 ZERR 2 0.001327 0.000661 0.000928 0.0056 0.0090 0.0099 LATT 1 SFAC C H N O UNIT 54 64 4 6 LIST 4 SIMU 0.01 0.02 2 C22 > C33 RIGU C22 > C33 L.S. 10 PLAN 10 TEMP -133 WPDB -2 BOND $H HTAB CONF FMAP 2 ACTA SIZE 0.278 0.156 0.021 WGHT 0.079000 0.030200 EXTI 0.003817 FVAR 0.87172 0.60598 O1 4 0.639011 0.781371 0.079541 11.00000 0.07579 0.06966 = 0.04980 0.03118 0.02564 0.03973 O2 4 0.710740 0.490891 0.046612 11.00000 0.05165 0.04564 = 0.03287 0.00811 0.00178 0.02269 O3 4 0.837734 0.481622 0.185341 11.00000 0.04650 0.04692 = 0.03160 0.00782 0.00291 0.02341 N1 3 0.608299 0.857561 0.308449 11.00000 0.04239 0.04469 = 0.02764 0.00468 0.00189 0.01616 N2 3 0.400504 0.468538 0.142461 11.00000 0.04101 0.04012 = 0.03187 0.01280 0.00554 0.01475 H2 2 0.378490 0.465230 0.086674 11.00000 0.04095 C1 1 0.528153 0.833144 0.384839 11.00000 0.05014 0.06573 = 0.03001 0.00567 0.00717 0.01852 H1A 2 0.416580 0.835997 0.371491 11.00000 0.04407 H1B 2 0.586464 0.921454 0.447287 11.00000 0.05814 C2 1 0.525097 0.684310 0.398292 11.00000 0.04937 0.07335 = 0.03013 0.01737 0.00204 0.01092 H2A 2 0.629087 0.688023 0.429734 11.00000 0.06017 H2B 2 0.454277 0.659531 0.437755 11.00000 0.07705 C3 1 0.463758 0.564475 0.303244 11.00000 0.03689 0.05905 = 0.03347 0.01709 0.00306 0.01529 C4 1 0.394171 0.405700 0.277397 11.00000 0.03350 0.05845 = 0.04603 0.02786 0.00685 0.01624 C5 1 0.356053 0.305788 0.328964 11.00000 0.04413 0.07917 = 0.05198 0.03868 0.00709 0.02092 H5 2 0.377031 0.342023 0.396289 11.00000 0.04846 C6 1 0.283684 0.156245 0.279210 11.00000 0.04378 0.06691 = 0.07587 0.04536 0.01039 0.01797 H6 2 0.252800 0.084749 0.315113 11.00000 0.07686 C7 1 0.249165 0.103223 0.179207 11.00000 0.04010 0.05074 = 0.07354 0.03288 0.01429 0.01917 H7 2 0.202050 -0.002579 0.147367 11.00000 0.05770 C8 1 0.284020 0.197901 0.125907 11.00000 0.03810 0.04616 = 0.05658 0.02078 0.01278 0.01886 H8 2 0.259098 0.162323 0.051822 11.00000 0.04259 C9 1 0.356016 0.349843 0.176119 11.00000 0.03415 0.04741 = 0.04406 0.02091 0.00891 0.01755 C10 1 0.465539 0.598381 0.220195 11.00000 0.03266 0.04536 = 0.03101 0.01165 0.00482 0.01467 C11 1 0.523766 0.750798 0.211679 11.00000 0.04033 0.04043 = 0.02746 0.00615 0.00204 0.01759 C12 1 0.391202 0.791717 0.162117 11.00000 0.04607 0.04759 = 0.03473 0.00561 -0.00170 0.02237 H12A 2 0.333545 0.708052 0.100962 11.00000 0.04729 H12B 2 0.315239 0.795767 0.202236 11.00000 0.06038 H12C 2 0.433566 0.890964 0.145217 11.00000 0.05560 C13 1 0.648900 0.749032 0.152327 11.00000 0.04426 0.03590 = 0.03470 0.00980 0.00654 0.01424 C14 1 0.785248 0.703317 0.190747 11.00000 0.03535 0.03977 = 0.03993 0.00618 0.00623 0.01197 H14 2 0.783598 0.707417 0.256412 11.00000 0.04245 C15 1 0.937347 0.807609 0.184224 11.00000 0.04646 0.04806 = 0.09261 0.00767 0.02219 0.00723 H15A 2 1.021785 0.776355 0.216039 11.00000 0.07452 H15B 2 0.946990 0.911678 0.223365 11.00000 0.06975 H15C 2 0.935839 0.796213 0.109438 11.00000 0.10604 C16 1 0.769899 0.545485 0.131014 11.00000 0.03356 0.04202 = 0.03378 0.01011 0.00580 0.01503 C17 1 0.853525 0.330891 0.144239 11.00000 0.04741 0.04889 = 0.03598 0.00991 0.00393 0.02643 C18 1 0.694588 0.215079 0.107863 11.00000 0.05419 0.04689 = 0.05202 0.01623 0.00630 0.02198 H18A 2 0.703629 0.115165 0.090012 11.00000 0.05368 H18B 2 0.627574 0.229753 0.053622 11.00000 0.05225 H18C 2 0.635750 0.218020 0.157125 11.00000 0.05977 C19 1 0.947939 0.335095 0.067998 11.00000 0.05401 0.06762 = 0.04181 0.01432 0.01122 0.03565 H19A 2 0.889051 0.344014 0.009316 11.00000 0.05414 H19B 2 1.051383 0.419227 0.092329 11.00000 0.08511 H19C 2 0.959734 0.234443 0.046717 11.00000 0.07392 C20 1 0.946407 0.313470 0.230876 11.00000 0.06284 0.07076 = 0.04194 0.01736 0.00389 0.03904 H20A 2 1.051040 0.390314 0.252381 11.00000 0.05616 H20B 2 0.965599 0.215652 0.211018 11.00000 0.06564 H20C 2 0.893209 0.314384 0.279424 11.00000 0.06068 C21 1 0.646136 1.013219 0.309116 11.00000 0.05010 0.04389 = 0.03874 0.00397 -0.00014 0.02103 PART 1 AFIX 23 H21A 2 0.550429 1.041840 0.306451 21.00000 -1.20000 H21B 2 0.683969 1.020567 0.251017 21.00000 -1.20000 AFIX 23 PART 0 PART 2 H21C 2 0.550742 1.042315 0.307587 -21.00000 -1.20000 H21D 2 0.682075 1.020114 0.250396 -21.00000 -1.20000 AFIX 66 PART 0 PART 1 C22 1 0.769921 1.123849 0.398197 21.00000 0.04874 0.04991 = 0.04005 0.00491 -0.00048 0.01659 C23 1 0.897086 1.086642 0.433678 21.00000 0.05549 0.05024 = 0.05888 0.00851 -0.00635 0.01832 AFIX 43 H23 2 0.906783 0.991919 0.403679 21.00000 -1.20000 AFIX 65 C24 1 1.010062 1.188028 0.513051 21.00000 0.06008 0.06234 = 0.07818 0.01269 -0.01699 0.01695 AFIX 43 H24 2 1.096973 1.162599 0.537300 21.00000 -1.20000 AFIX 65 C25 1 0.995875 1.326622 0.556944 21.00000 0.05175 0.05830 = 0.05396 0.01238 -0.01597 0.00957 AFIX 43 H25 2 1.073090 1.395915 0.611191 21.00000 -1.20000 AFIX 65 C26 1 0.868710 1.363831 0.521464 21.00000 0.05320 0.05061 = 0.04658 0.00208 -0.00043 0.01122 AFIX 43 H26 2 0.859014 1.458554 0.551464 21.00000 -1.20000 AFIX 65 C27 1 0.755733 1.262446 0.442091 21.00000 0.04157 0.04794 = 0.03973 0.00944 0.01012 0.01272 AFIX 43 H27 2 0.668822 1.287876 0.417843 21.00000 -1.20000 AFIX 66 PART 0 PART 2 C28 1 0.767097 1.119698 0.393780 -21.00000 0.04689 0.04521 = 0.03950 0.00464 0.00178 0.01701 C33 1 0.731274 1.233645 0.455626 -21.00000 0.05246 0.04916 = 0.04246 0.00208 0.00737 0.00725 AFIX 43 H33 2 0.629643 1.240972 0.444062 -21.00000 -1.20000 AFIX 65 C32 1 0.844154 1.336872 0.534392 -21.00000 0.07114 0.05328 = 0.04857 -0.00660 0.00594 0.00981 AFIX 43 H32 2 0.819670 1.414750 0.576660 -21.00000 -1.20000 AFIX 65 C31 1 0.992857 1.326153 0.551312 -21.00000 0.12131 0.05679 = 0.08905 -0.02714 -0.02965 0.00717 AFIX 43 H31 2 1.070005 1.396704 0.605145 -21.00000 -1.20000 AFIX 65 C30 1 1.028681 1.212206 0.489467 -21.00000 0.04981 0.06121 = 0.08168 0.02236 -0.01896 0.00890 AFIX 43 H30 2 1.130313 1.204881 0.501031 -21.00000 -1.20000 AFIX 65 C29 1 0.915803 1.108978 0.410701 -21.00000 0.05495 0.05138 = 0.04907 0.01098 0.00770 0.02206 AFIX 43 H29 2 0.940288 1.031101 0.368432 -21.00000 -1.20000 AFIX 0 HKLF 4 REM RAT27 in P-1 REM wR2 = 0.1552, GooF = S = 1.032, Restrained GooF = 1.023 for all data REM R1 = 0.0520 for 3506 Fo > 4sig(Fo) and 0.0700 for all 4705 data REM 421 parameters refined using 117 restraints END WGHT 0.0790 0.0302 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y+1, -z HTAB N2 O2_$1 HTAB C8 O1_$1 HTAB C12 O2_$1 HTAB C18 O2 HTAB C19 O2 REM Highest difference peak 0.238, deepest hole -0.188, 1-sigma level 0.041 Q1 1 0.5752 0.7493 0.1816 11.00000 0.05 0.24 Q2 1 0.7370 0.4559 0.2027 11.00000 0.05 0.22 Q3 1 0.8223 1.2767 0.4380 11.00000 0.05 0.21 Q4 1 0.4800 0.5755 0.2682 11.00000 0.05 0.19 Q5 1 0.2748 0.1623 0.2348 11.00000 0.05 0.19 Q6 1 0.7334 1.0984 0.3811 11.00000 0.05 0.18 Q7 1 0.3772 0.3937 0.2362 11.00000 0.05 0.18 Q8 1 0.7883 0.6410 0.1666 11.00000 0.05 0.18 Q9 1 0.1941 0.1588 0.1433 11.00000 0.05 0.17 Q10 1 0.2850 0.2364 0.3098 11.00000 0.05 0.17 ; _shelx_res_checksum 85659 _shelx_hkl_file ; 0 0 -1 304.54 6.33 0 0 1 306.61 4.71 0 0 2 2165.85 17.80 0 0 -2 2161.66 24.25 0 0 3 4634.27 31.72 0 0 -3 4625.57 44.36 0 0 -4 926.33 23.35 0 0 4 903.89 16.07 0 0 -5 6.83 2.87 0 0 5 4.31 1.19 0 0 -6 79.82 8.90 0 0 -7 212.95 15.82 0 0 -8 740.65 31.79 0 0 -9 211.48 18.46 0 0 10 48.15 4.84 0 0 -10 35.52 8.44 0 0 11 94.70 6.70 0 0 11 101.76 7.31 0 0 12 48.79 4.86 0 0 12 51.96 5.44 0 0 13 100.78 7.41 0 0 13 99.08 6.58 0 0 14 1.51 1.31 0 0 15 3.20 1.48 0 0 16 1.77 0.98 0 0 17 2.43 0.95 0 -1 17 5.28 1.36 0 -1 16 2.32 1.03 0 -1 15 35.92 4.12 0 -1 14 76.30 5.90 0 -1 14 87.97 6.78 0 -1 13 8.17 2.35 0 -1 13 5.87 1.66 0 -1 12 172.74 9.39 0 -1 12 180.49 9.87 0 -1 11 13.39 2.71 0 1 -11 5.50 5.04 0 -1 11 11.33 2.35 0 1 -10 331.67 24.16 0 1 -9 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9.36 0 2 -8 21.06 5.37 0 -2 8 23.19 4.71 0 -2 7 12.23 3.25 0 -2 6 4.48 2.33 0 -2 6 7.16 3.80 0 -2 5 128.59 9.50 0 -2 5 132.81 11.60 0 -2 4 150.00 9.59 0 -2 4 152.24 11.50 0 -2 3 2847.28 42.94 0 -2 2 1118.77 22.58 0 -2 2 1167.45 25.96 0 -2 1 6.83 1.76 0 -2 1 7.62 2.13 0 -2 0 3563.26 39.63 0 -2 0 3552.79 35.21 0 -2 -1 168.49 6.45 0 -2 -1 169.35 9.38 0 -2 -2 200.69 10.90 0 -2 -3 294.38 14.39 0 -2 -4 750.82 25.81 0 -2 -5 334.58 19.09 0 -2 -6 160.59 14.60 0 -2 -7 282.31 21.15 0 -2 -8 -0.75 3.58 0 2 9 21.29 3.36 0 -2 -9 14.56 2.89 0 -2 -9 12.91 6.21 0 -2 -10 65.10 5.71 0 -2 -10 55.63 11.51 0 2 10 67.51 6.06 0 2 11 200.10 10.56 0 -2 -11 187.95 9.52 0 2 12 52.93 5.33 0 2 13 29.33 3.78 0 2 14 9.19 2.14 0 2 15 2.52 1.24 0 -3 18 1.43 0.95 0 -3 17 1.86 0.91 0 -3 17 1.37 1.23 0 -3 16 1.14 0.85 0 -3 15 48.65 4.62 0 -3 14 1.30 1.79 0 -3 14 2.33 1.65 0 -3 13 93.53 6.56 0 -3 13 90.58 6.85 0 3 -12 142.99 18.75 0 -3 12 170.98 9.38 0 -3 12 155.75 11.93 0 -3 12 168.11 8.83 0 -3 11 51.88 5.19 0 3 -11 60.15 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4 -7 12 41.47 5.30 4 -7 12 40.31 4.97 4 -7 13 60.77 4.18 4 -7 13 54.30 5.46 4 -7 13 51.09 4.90 4 -7 14 1.42 0.84 4 -7 14 0.49 1.11 4 -6 -12 3.82 1.24 4 -6 -11 1.25 0.91 4 -6 -10 30.76 3.81 4 -6 -9 87.70 6.65 4 -6 -8 83.73 7.00 4 -6 -7 4.21 1.96 4 -6 -6 58.30 5.62 4 -6 -5 -7.47 5.10 4 -6 -5 0.79 1.37 4 -6 -4 25.04 6.96 4 -6 -4 25.26 3.92 4 -6 -3 118.40 14.41 4 -6 -3 125.33 7.67 4 -6 -2 10.53 4.43 4 -6 -2 11.77 2.32 4 -6 -2 13.98 2.70 4 -6 -1 37.79 9.43 4 -6 0 12.06 6.62 4 -6 0 19.11 6.67 4 -6 1 3.63 4.53 4 -6 1 5.49 5.53 4 -6 2 713.61 37.78 4 -6 2 830.63 42.07 4 -6 3 131.01 16.96 4 -6 4 12.34 6.61 4 -6 5 13.75 3.38 4 -6 5 11.55 5.96 4 -6 5 4.89 2.31 4 -6 6 179.63 10.31 4 -6 6 174.98 20.06 4 -6 6 157.33 8.83 4 -6 6 191.82 10.07 4 -6 7 1.98 1.44 4 -6 7 0.66 2.01 4 -6 7 2.95 1.64 4 -6 7 4.88 3.82 4 -6 8 -0.16 1.42 4 -6 8 0.78 1.21 4 -6 8 -0.15 1.65 4 -6 8 3.56 4.03 4 -6 8 1.52 1.93 4 -6 9 1.74 1.59 4 -6 9 2.12 0.89 4 -6 9 2.59 2.05 4 -6 9 1.97 1.58 4 -6 10 12.76 2.82 4 -6 10 15.72 2.84 4 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1.71 0.90 8 -1 7 1.40 0.72 8 -1 8 0.03 0.73 8 -1 8 0.52 0.64 8 -1 9 9.34 1.22 8 0 -14 2.77 0.87 -8 0 14 0.76 1.29 8 0 -13 2.10 1.17 -8 0 13 3.80 2.33 8 0 -12 1.77 1.11 8 0 -11 7.54 1.96 8 0 -10 9.37 2.40 8 0 -9 4.97 2.25 8 0 -8 22.50 3.63 8 0 -7 13.76 2.94 8 0 -6 1.20 1.58 8 0 -5 26.06 4.04 8 0 -4 73.08 6.32 8 0 -3 11.84 2.89 8 0 -2 0.54 1.90 8 0 -1 -0.56 1.58 8 0 0 83.07 6.44 8 0 1 105.84 7.21 8 0 1 108.42 7.21 8 0 2 1.83 1.84 8 0 2 1.25 1.05 8 0 3 67.94 5.62 8 0 3 67.23 5.29 8 0 4 16.57 2.94 8 0 4 11.64 2.22 8 0 5 0.36 0.79 8 0 5 0.71 0.88 8 0 6 44.68 4.16 8 0 6 53.53 4.01 8 0 7 104.53 5.16 8 0 7 117.59 5.29 8 0 8 29.13 2.31 -8 -1 14 3.11 1.34 -8 -1 14 4.17 1.77 8 1 -13 34.31 2.69 -8 -1 13 16.79 3.53 8 1 -12 46.09 3.52 -8 -1 12 25.33 4.33 8 1 -11 3.71 1.58 -8 -1 11 2.46 2.15 8 1 -10 1.00 1.28 -8 -1 10 0.56 1.89 8 1 -9 77.05 5.87 8 1 -8 19.11 3.20 8 1 -7 3.73 1.77 8 1 -6 128.64 7.99 8 1 -5 65.09 5.85 8 1 -4 52.96 5.20 8 1 -4 47.07 4.34 8 1 -3 52.95 5.17 8 1 -3 46.59 4.50 8 1 -2 14.85 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0.66 0.74 8 2 5 3.37 1.16 8 2 6 0.98 0.47 -8 -3 13 10.39 2.00 -8 -3 13 10.59 2.07 -8 -3 12 6.37 2.12 -8 -3 12 5.35 1.66 -8 -3 11 24.04 3.76 -8 -3 10 14.96 3.11 -8 -3 9 25.79 4.47 -8 -3 8 -2.55 2.07 -8 -3 7 10.38 3.29 -8 -3 6 33.12 4.94 -8 -3 5 9.08 2.61 8 3 -4 0.24 1.20 -8 -3 4 2.66 1.81 8 3 -3 18.70 2.71 -8 -3 3 9.89 2.72 8 3 -2 19.92 2.82 8 3 -2 19.03 2.35 8 3 -1 0.85 1.47 8 3 -1 1.43 0.89 8 3 0 48.20 4.16 8 3 0 41.09 3.63 8 3 1 0.31 0.58 8 3 2 32.97 3.12 8 3 3 1.00 0.73 8 3 4 2.46 0.91 8 3 5 12.76 1.46 -8 -4 12 15.48 2.35 -8 -4 11 21.55 3.19 -8 -4 10 11.24 2.57 -8 -4 9 2.28 1.93 -8 -4 8 1.76 2.16 -8 -4 7 16.26 3.16 -8 -4 6 6.85 2.33 -8 -4 5 82.68 6.77 -8 -4 4 3.48 1.90 -8 -4 3 -0.54 1.13 -8 -4 2 8.13 1.90 8 4 -1 16.88 1.97 8 4 0 18.31 2.12 8 4 1 15.43 1.87 8 4 2 64.85 3.60 -8 -5 11 0.19 0.73 -8 -5 10 1.92 1.27 -8 -5 9 1.22 1.37 -8 -5 8 1.17 1.26 -8 -5 7 0.19 1.11 -8 -5 6 29.88 3.63 -8 -5 5 -1.44 1.25 -8 -5 4 61.47 4.36 -8 -5 3 -1.40 1.03 -8 -5 2 7.72 1.41 -8 -6 8 2.04 0.83 -8 -6 7 0.64 0.57 -8 -6 6 -0.02 0.69 9 -9 -2 3.18 0.96 9 -9 -1 1.19 0.83 9 -9 0 3.07 1.02 9 -9 1 9.01 1.63 9 -9 2 17.16 2.14 9 -9 3 1.57 0.94 9 -9 4 23.28 2.06 9 -9 5 21.55 1.83 9 -8 -5 3.43 1.21 9 -8 -4 21.61 2.82 9 -8 -3 4.52 1.46 9 -8 -2 0.20 0.95 9 -8 -1 15.68 2.52 9 -8 0 21.74 2.91 9 -8 1 3.96 1.51 9 -8 2 5.19 1.49 9 -8 3 3.06 1.24 9 -8 4 2.28 1.06 9 -8 5 2.09 0.93 9 -8 6 5.59 1.02 9 -8 7 24.35 1.67 9 -7 -7 11.88 2.11 9 -7 -6 -1.46 1.11 9 -7 -5 5.19 1.85 9 -7 -4 3.96 1.46 9 -7 -3 6.13 2.16 9 -7 -2 66.91 5.67 9 -7 -1 16.77 2.99 9 -7 0 6.82 2.23 9 -7 1 7.40 2.18 9 -7 2 0.00 0.99 9 -7 3 0.52 0.96 9 -7 4 2.05 1.12 9 -7 5 10.47 1.73 9 -7 6 0.01 0.63 9 -7 7 11.60 1.22 9 -6 -9 0.17 0.91 9 -6 -8 1.83 1.17 9 -6 -7 -0.02 1.07 9 -6 -6 -0.22 1.22 9 -6 -5 16.38 3.34 9 -6 -4 14.38 3.13 9 -6 -3 3.45 2.04 9 -6 -2 9.53 2.71 9 -6 -1 81.03 6.60 9 -6 0 41.27 4.67 9 -6 1 12.14 2.56 9 -6 2 47.56 4.41 9 -6 3 0.47 0.98 9 -6 3 2.26 1.34 9 -6 4 6.76 1.63 9 -6 4 8.40 1.81 9 -6 5 37.63 3.64 9 -6 5 41.37 3.27 9 -6 6 -0.30 0.74 9 -6 6 0.58 0.72 9 -6 7 0.18 0.55 9 -6 8 20.51 1.82 9 -5 -10 0.63 0.74 9 -5 -10 0.39 0.70 9 -5 -9 11.15 2.39 9 -5 -9 15.46 2.04 9 -5 -8 6.10 2.07 9 -5 -8 7.94 1.81 9 -5 -7 40.53 3.64 9 -5 -7 33.32 4.28 9 -5 -6 17.60 3.25 9 -5 -6 15.75 2.57 9 -5 -5 67.94 5.05 9 -5 -5 54.73 5.82 9 -5 -4 2.53 1.66 9 -5 -4 3.96 2.05 9 -5 -3 1.74 1.45 9 -5 -3 0.27 1.27 9 -5 -2 20.09 2.71 9 -5 -2 22.12 3.63 9 -5 -1 53.34 4.59 9 -5 -1 57.00 6.08 9 -5 0 0.28 1.27 9 -5 0 1.74 1.56 9 -5 1 8.35 2.54 9 -5 2 -1.33 1.55 9 -5 3 2.15 1.23 9 -5 4 38.23 4.26 9 -5 4 58.75 4.16 9 -5 5 11.03 2.19 9 -5 6 0.05 0.80 9 -5 6 -0.81 0.52 9 -5 7 8.55 1.65 9 -5 8 -0.22 0.60 9 -5 9 0.34 0.35 9 -4 -11 5.32 1.32 9 -4 -10 3.78 1.36 9 -4 -9 -0.90 1.13 9 -4 -8 2.76 1.46 9 -4 -7 5.52 2.14 9 -4 -6 66.15 5.13 9 -4 -5 5.84 2.23 9 -4 -5 8.63 2.31 9 -4 -4 51.63 4.97 9 -4 -4 39.74 5.19 9 -4 -3 37.43 4.36 9 -4 -3 37.27 4.74 9 -4 -2 113.12 7.17 9 -4 -2 113.28 7.90 9 -4 -1 134.68 7.72 9 -4 -1 132.48 8.43 9 -4 0 -0.46 1.61 9 -4 0 1.11 1.39 9 -4 1 26.36 3.36 9 -4 1 27.65 3.56 9 -4 2 26.98 3.31 9 -4 3 20.93 2.79 9 -4 4 1.20 1.26 9 -4 5 30.56 4.05 9 -4 5 38.20 3.61 9 -4 6 15.81 2.62 9 -4 6 17.49 2.09 9 -4 7 38.99 3.48 9 -4 7 38.54 2.69 9 -4 8 5.04 1.16 9 -4 9 0.92 0.55 9 -3 -12 1.07 0.73 9 -3 -11 24.51 2.62 9 -3 -10 18.87 2.59 9 -3 -9 2.67 1.18 9 -3 -8 47.81 4.42 9 -3 -7 30.25 3.56 9 -3 -6 61.18 5.34 9 -3 -5 2.66 1.40 9 -3 -4 10.32 2.58 9 -3 -4 7.34 2.30 9 -3 -3 41.45 4.79 9 -3 -3 39.13 4.70 9 -3 -2 3.06 1.80 9 -3 -2 -0.02 1.23 9 -3 -1 44.96 4.75 9 -3 0 5.48 2.24 9 -3 1 6.26 1.83 9 -3 2 15.22 2.79 9 -3 3 0.60 1.25 9 -3 4 1.84 1.70 9 -3 4 -0.57 0.79 9 -3 5 38.47 3.48 9 -3 5 30.99 3.22 9 -3 6 23.72 3.01 9 -3 6 23.01 2.45 9 -3 7 15.86 2.23 9 -3 7 15.58 1.75 9 -3 8 33.36 2.64 9 -2 -12 6.86 1.44 9 -2 -11 11.87 1.98 9 -2 -10 2.50 1.43 9 -2 -9 35.37 3.82 9 -2 -8 1.57 1.76 9 -2 -7 10.82 2.77 9 -2 -6 1.58 1.84 9 -2 -5 0.01 1.59 9 -2 -4 -0.27 1.58 9 -2 -3 1.54 1.50 9 -2 -2 6.83 2.41 9 -2 -1 33.67 4.31 9 -2 0 24.49 3.47 9 -2 1 33.94 4.30 9 -2 2 0.38 1.50 9 -2 3 20.37 3.14 9 -2 3 14.92 2.44 9 -2 4 0.73 1.71 9 -2 4 0.04 0.65 9 -2 5 25.72 3.40 9 -2 5 28.64 2.99 9 -2 6 25.11 3.01 9 -2 6 24.92 2.44 9 -2 7 6.22 1.37 9 -2 7 6.50 1.08 9 -2 8 7.40 1.10 9 -1 -13 13.46 1.47 9 -1 -12 25.29 2.41 -9 1 12 11.57 2.67 9 -1 -11 -0.74 1.15 -9 1 11 -1.16 1.40 9 -1 -10 -1.25 1.43 9 -1 -9 0.00 1.64 9 -1 -8 -2.76 1.76 9 -1 -7 95.48 6.66 9 -1 -6 33.91 4.24 9 -1 -5 16.20 3.10 9 -1 -4 48.29 5.11 9 -1 -3 4.26 2.30 9 -1 -2 82.84 6.29 9 -1 -1 12.83 3.07 9 -1 0 41.31 4.54 9 -1 1 0.83 1.48 9 -1 1 0.88 0.99 9 -1 2 27.04 3.65 9 -1 2 21.51 3.17 9 -1 3 -0.96 1.74 9 -1 3 3.94 1.38 9 -1 4 1.49 1.21 9 -1 4 0.05 1.09 9 -1 4 0.44 0.64 9 -1 5 8.33 1.74 9 -1 5 9.86 1.67 9 -1 6 7.14 1.46 9 -1 6 7.87 1.34 9 -1 7 0.85 0.51 9 -1 7 0.36 0.45 -9 0 13 13.39 2.11 9 0 -12 35.03 2.56 -9 0 12 17.59 3.03 9 0 -11 -2.16 1.18 -9 0 11 0.06 1.21 9 0 -10 5.97 1.81 9 0 -9 -1.96 1.48 9 0 -8 7.39 2.27 9 0 -7 35.00 4.36 9 0 -6 6.03 1.92 9 0 -5 20.34 3.44 -9 0 5 11.55 3.39 9 0 -4 -0.99 1.45 -9 0 4 0.02 1.37 9 0 -3 22.52 3.47 9 0 -3 14.36 2.41 9 0 -2 13.14 3.08 9 0 -2 11.08 2.24 9 0 -1 33.83 4.03 9 0 -1 34.58 3.80 9 0 0 36.89 4.06 9 0 0 35.24 3.84 9 0 1 20.91 2.93 9 0 1 22.83 2.98 9 0 2 10.10 2.27 9 0 2 11.36 2.14 9 0 3 11.18 2.36 9 0 3 8.57 1.75 9 0 4 2.40 0.99 9 0 4 2.75 0.99 9 0 5 -0.18 0.68 9 0 5 -0.16 0.52 9 0 6 3.30 0.84 -9 -1 13 3.85 1.20 -9 -1 12 -0.60 0.96 9 1 -11 2.60 0.96 -9 -1 11 4.42 1.57 9 1 -10 16.92 2.17 -9 -1 10 7.76 2.25 9 1 -9 5.55 1.72 -9 -1 9 5.17 2.38 9 1 -8 1.48 1.28 -9 -1 8 2.62 2.16 9 1 -7 5.53 1.73 -9 -1 7 2.27 2.04 9 1 -6 1.46 1.79 -9 -1 6 1.98 1.75 9 1 -5 22.72 3.33 -9 -1 5 9.08 2.63 9 1 -4 0.71 1.75 -9 -1 4 -0.05 1.35 9 1 -4 0.11 0.66 9 1 -3 6.01 1.95 -9 -1 3 3.19 1.94 9 1 -3 5.30 1.38 9 1 -2 4.49 1.94 9 1 -2 2.85 1.05 9 1 -1 22.01 3.09 9 1 -1 19.10 2.58 9 1 0 3.37 1.52 9 1 0 2.00 1.10 9 1 1 12.43 2.24 9 1 1 11.15 1.98 9 1 2 0.63 1.30 9 1 2 2.51 1.06 9 1 3 -0.34 0.74 9 1 3 1.14 0.69 9 1 4 26.29 2.37 9 1 5 13.94 1.58 -9 -2 12 10.78 1.93 -9 -2 11 1.48 1.06 -9 -2 10 1.03 1.47 -9 -2 9 -0.75 1.64 9 2 -8 13.57 2.05 -9 -2 8 7.54 2.54 9 2 -7 6.25 1.66 -9 -2 7 8.38 2.58 9 2 -6 8.10 1.98 -9 -2 6 2.40 1.42 9 2 -5 1.17 1.31 -9 -2 5 0.47 1.50 9 2 -4 26.25 3.09 -9 -2 4 15.60 2.83 9 2 -3 16.44 2.63 -9 -2 3 9.88 2.49 9 2 -2 1.47 1.29 9 2 -2 -0.75 0.77 9 2 -1 50.92 4.05 9 2 -1 44.99 3.45 9 2 0 10.61 2.08 9 2 0 6.85 1.40 9 2 1 38.94 3.13 9 2 2 0.81 0.56 9 2 3 1.84 0.67 -9 -3 11 3.05 1.21 -9 -3 10 2.57 1.51 -9 -3 9 -0.05 1.12 -9 -3 8 21.22 3.26 -9 -3 7 3.11 1.56 -9 -3 6 17.78 3.07 -9 -3 5 6.44 2.00 -9 -3 4 1.80 1.14 -9 -3 3 0.56 1.04 9 3 -1 1.52 0.64 9 3 0 71.44 3.52 9 3 1 3.85 0.85 -9 -4 9 8.52 1.63 -9 -4 8 16.38 2.37 -9 -4 7 17.80 2.45 -9 -4 6 23.26 2.70 -9 -4 5 12.13 1.87 -9 -4 4 31.54 2.64 10 -8 -3 16.87 1.85 10 -8 -2 1.50 0.67 10 -8 -1 11.30 1.70 10 -8 0 3.24 0.98 10 -8 1 0.58 0.70 10 -8 2 2.23 0.69 10 -8 3 2.03 0.77 10 -7 -5 -0.20 0.70 10 -7 -4 3.54 1.14 10 -7 -3 12.32 2.11 10 -7 -2 4.87 1.41 10 -7 -1 9.13 1.78 10 -7 0 0.90 0.91 10 -7 1 1.51 1.04 10 -7 2 5.59 1.17 10 -7 3 4.60 0.99 10 -7 4 5.59 0.93 10 -6 -7 1.66 0.85 10 -6 -6 1.51 1.12 10 -6 -5 -0.06 0.92 10 -6 -4 7.43 1.71 10 -6 -3 27.27 3.30 10 -6 -2 0.40 1.02 10 -6 -1 30.30 3.28 10 -6 0 15.08 2.22 10 -6 1 8.71 1.64 10 -6 2 18.20 2.03 10 -6 3 3.07 1.04 10 -6 4 0.93 0.61 10 -5 -8 -0.28 0.79 10 -5 -8 2.21 1.11 10 -5 -7 17.59 2.13 10 -5 -7 17.92 2.41 10 -5 -6 29.25 2.68 10 -5 -6 28.53 3.33 10 -5 -5 2.17 1.20 10 -5 -5 1.20 0.88 10 -5 -4 31.74 3.06 10 -5 -4 35.04 3.74 10 -5 -3 16.99 2.45 10 -5 -3 15.13 2.46 10 -5 -2 91.22 5.12 10 -5 -2 103.51 6.13 10 -5 -1 50.84 3.99 10 -5 -1 59.00 4.52 10 -5 0 60.41 4.21 10 -5 1 49.92 3.57 10 -5 2 3.42 1.29 10 -5 3 -0.06 0.68 10 -5 4 5.83 1.29 10 -5 4 6.97 1.38 10 -5 5 5.55 1.21 10 -5 5 8.54 1.24 10 -5 6 0.17 0.38 10 -4 -9 17.66 1.95 10 -4 -9 13.54 2.02 10 -4 -8 -0.37 1.01 10 -4 -8 2.56 1.12 10 -4 -7 9.68 1.79 10 -4 -7 8.72 1.77 10 -4 -6 4.75 1.49 10 -4 -6 1.88 1.33 10 -4 -5 21.03 2.72 10 -4 -5 19.28 2.70 10 -4 -4 1.79 1.38 10 -4 -4 2.88 1.26 10 -4 -3 20.25 2.75 10 -4 -3 19.49 2.69 10 -4 -2 42.15 3.81 10 -4 -2 43.04 3.90 10 -4 -1 289.06 9.65 10 -4 0 1.73 1.48 10 -4 1 35.88 3.36 10 -4 2 20.04 2.40 10 -4 3 2.24 1.34 10 -4 3 0.55 0.68 10 -4 3 0.55 0.65 10 -4 4 2.92 1.24 10 -4 4 2.90 0.90 10 -4 5 2.50 1.03 10 -4 5 2.81 0.85 10 -4 6 8.22 1.29 10 -3 -10 20.84 2.02 10 -3 -10 13.67 1.93 10 -3 -9 19.40 2.28 10 -3 -9 13.28 1.96 10 -3 -8 2.68 1.33 10 -3 -8 0.34 0.75 10 -3 -7 57.58 4.29 10 -3 -7 42.87 3.74 10 -3 -6 38.07 3.56 10 -3 -6 31.30 3.38 10 -3 -5 3.32 1.75 10 -3 -5 2.02 1.15 10 -3 -4 6.76 1.91 10 -3 -3 -0.80 1.33 10 -3 -2 -0.01 1.24 10 -3 -1 6.28 1.75 10 -3 0 14.32 2.52 10 -3 1 4.61 1.56 10 -3 2 8.67 1.68 10 -3 2 6.40 1.48 10 -3 3 18.57 2.42 10 -3 3 13.96 2.35 10 -3 3 16.70 2.19 10 -3 4 1.02 0.80 10 -3 4 2.12 0.70 10 -3 5 45.53 3.41 10 -3 5 51.28 2.98 10 -3 6 -0.21 0.53 10 -2 -11 1.52 0.81 10 -2 -10 68.33 3.82 10 -2 -9 2.05 1.20 10 -2 -9 1.41 0.95 10 -2 -8 11.86 2.21 10 -2 -8 7.49 1.64 10 -2 -7 14.26 2.44 10 -2 -6 9.00 2.42 10 -2 -5 0.92 1.27 10 -2 -4 4.49 1.79 10 -2 -3 11.98 2.27 10 -2 -2 22.47 3.20 10 -2 -1 0.95 1.29 10 -2 0 10.06 2.26 10 -2 0 8.96 1.86 10 -2 1 -0.68 1.16 10 -2 1 -0.11 0.79 10 -2 2 36.97 3.38 10 -2 2 32.06 3.05 10 -2 3 6.13 1.63 10 -2 3 5.08 1.37 10 -2 3 4.96 1.19 10 -2 4 3.68 1.13 10 -2 4 3.47 0.90 10 -2 5 0.79 0.50 10 -2 5 1.03 0.51 -10 1 11 2.44 1.11 10 -1 -10 1.84 0.93 -10 1 10 2.86 1.37 10 -1 -9 0.14 1.10 -10 1 9 0.65 1.29 10 -1 -8 10.81 2.05 -10 1 8 5.42 1.97 10 -1 -7 10.57 2.29 -10 1 7 7.81 2.08 10 -1 -6 7.57 2.02 -10 1 6 4.35 2.10 10 -1 -5 6.35 1.86 10 -1 -5 4.26 1.05 10 -1 -4 2.50 1.60 10 -1 -4 0.65 0.55 10 -1 -3 21.86 3.18 10 -1 -3 20.52 2.51 10 -1 -2 1.81 1.38 10 -1 -2 0.81 0.79 10 -1 -1 17.81 2.75 10 -1 -1 14.08 2.22 10 -1 0 8.09 2.07 10 -1 0 8.70 1.65 10 -1 1 20.19 2.62 10 -1 1 15.80 2.19 10 -1 2 1.80 1.13 10 -1 2 -0.02 0.61 10 -1 3 0.99 0.68 10 -1 3 0.92 0.55 10 -1 4 9.08 1.41 10 -1 4 11.92 1.42 10 0 -10 4.11 1.01 -10 0 10 2.43 1.47 10 0 -9 2.36 1.12 -10 0 9 2.59 1.29 10 0 -8 11.29 1.85 -10 0 8 8.09 2.22 10 0 -7 26.68 2.89 -10 0 7 15.39 2.95 10 0 -6 2.96 1.38 -10 0 6 2.55 1.67 10 0 -5 2.56 1.54 -10 0 5 0.49 1.22 10 0 -4 -1.68 1.33 10 0 -4 -0.03 0.40 10 0 -3 22.37 2.96 10 0 -3 17.70 2.00 10 0 -2 -0.71 1.26 10 0 -2 -0.75 0.60 10 0 -1 7.86 2.06 10 0 -1 8.55 1.60 10 0 0 13.67 2.06 10 0 0 11.15 1.72 10 0 1 6.07 1.68 10 0 1 3.42 1.02 10 0 2 11.27 1.62 10 0 2 18.95 1.96 10 0 3 0.27 0.45 -10 -1 10 14.56 2.17 -10 -1 9 2.84 1.27 10 1 -8 0.24 0.90 -10 -1 8 0.49 1.24 10 1 -7 18.60 2.20 -10 -1 7 14.86 2.73 10 1 -6 24.84 2.60 -10 -1 6 20.52 2.99 10 1 -5 -1.67 1.11 -10 -1 5 0.39 1.07 10 1 -4 0.74 1.07 10 1 -3 1.01 0.98 10 1 -2 0.76 1.03 10 1 -2 0.08 0.46 10 1 -1 1.93 1.12 10 1 -1 -0.56 0.45 10 1 0 28.08 2.49 10 1 0 20.52 1.94 10 1 1 2.93 0.81 -10 -2 8 -1.67 1.15 -10 -2 7 4.49 1.48 -10 -2 6 0.38 1.24 11 -5 1 9.61 1.36 11 -5 2 5.07 0.90 11 -4 -5 22.28 1.93 11 -4 -4 8.37 1.34 11 -4 -3 11.56 1.54 11 -4 -2 13.24 1.58 11 -4 -1 4.41 1.13 11 -4 0 2.80 0.94 11 -4 0 1.15 0.68 11 -4 0 2.66 0.83 11 -4 1 0.54 0.47 11 -4 1 0.10 0.41 11 -4 2 2.62 0.69 11 -3 -7 14.49 1.57 11 -3 -6 22.32 2.06 11 -3 -5 0.74 0.72 11 -3 -4 0.38 0.77 11 -3 -4 0.28 0.49 11 -3 -3 1.11 0.85 11 -3 -3 0.39 0.47 11 -3 -2 24.84 2.34 11 -3 -2 22.01 2.18 11 -3 -1 0.73 1.12 11 -3 -1 0.76 0.61 11 -3 0 1.70 0.79 11 -3 0 2.76 0.83 11 -3 1 0.33 0.70 11 -3 1 0.97 0.55 11 -3 1 0.46 0.35 11 -3 2 1.74 0.70 11 -3 2 3.11 0.73 11 -2 -7 8.20 1.36 11 -2 -6 11.04 1.52 11 -2 -5 10.29 1.57 11 -2 -4 2.90 1.01 11 -2 -4 2.00 0.62 11 -2 -3 15.20 1.85 11 -2 -3 12.66 1.47 11 -2 -2 6.16 1.28 11 -2 -2 5.19 0.99 11 -2 -1 5.73 1.27 11 -2 -1 4.13 0.97 11 -2 0 0.91 0.72 11 -2 0 0.60 0.40 11 -2 1 7.66 1.13 11 -2 1 7.76 1.12 11 -1 -6 5.69 1.27 11 -1 -5 1.41 0.93 11 -1 -4 2.31 0.95 11 -1 -3 12.47 1.73 11 -1 -2 -0.33 0.70 11 -1 -1 17.79 1.80 11 -1 0 16.56 1.64 0 0 0 0.00 0.00 TITL rat27i in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 9.181826 9.812438 14.893667 105.6632 98.1381 105.4248 ZERR 2.00 0.001327 0.000661 0.000928 0.0056 0.0090 0.0099 LATT 1 SFAC C H N O UNIT 54.00 64.00 4.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 49286