data_fasac13 _vrf_STRVA01_fasac13 ; PROBLEM: _C Flack parameter is too small From the CIF: _refine_ls_abs_structure_Flack -0.300 From the CIF: _refine_ls_abs_structure_Flack_su 0.300 RESPONSE: Although the Flack parameter is small and its standard uncertainty has a large range, the inverted structure's Flack parameter refines to above 1. Additionally, the crystal was a pure enantiomer from a sample of known stereochemistry. ; _vrf_PLAT032_fasac13 ; PROBLEM: _G Std. Uncertainty on Flack Parameter Value High .. 0.300 RESPONSE: See above. ; _audit_creation_date 2019-08-22 _audit_creation_method ; Olex2 1.3-ac4 (compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739) ; _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. #CrysAlisPro, version 171.40.58a Rigaku Oxford Diffraction (2019). CrysAlisPro Software system, version 171.40.58a. Rigaku Corporation, Oxford, UK. #SHELXT-2018/2 Sheldrick, G. M. (2015a). Acta Cryst. A71, 3--8. #SHELXL-2018/3 Sheldrick, G. M. (2015b). Acta Cryst. C71, 3--8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C12 H13 N O' _chemical_formula_sum 'C12 H13 N O' _chemical_formula_weight 187.23 _chemical_absolute_configuration ad _chemical_melting_point ? _chemical_oxdiff_formula ? 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' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 4 _space_group_name_H-M_alt 'P 1 21 1' _space_group_name_Hall 'P 2yb' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 5.6803(2) _cell_length_b 9.2798(3) _cell_length_c 9.3092(3) _cell_angle_alpha 90 _cell_angle_beta 90.739(3) _cell_angle_gamma 90 _cell_volume 490.67(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3711 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 77.2080 _cell_measurement_theta_min 4.7830 _shelx_estimated_absorpt_T_max 0.978 _shelx_estimated_absorpt_T_min 0.913 _exptl_absorpt_coefficient_mu 0.638 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.61067 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.267 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description needle _exptl_crystal_F_000 200 _exptl_crystal_size_max 0.145 _exptl_crystal_size_mid 0.066 _exptl_crystal_size_min 0.035 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0666 _diffrn_reflns_av_unetI/netI 0.0588 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 7207 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.974 _diffrn_reflns_theta_full 74.504 _diffrn_reflns_theta_max 77.848 _diffrn_reflns_theta_min 4.751 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.988 _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 -83.00 -47.00 0.50 0.10 -- -49.75 -30.00 -91.00 72 2 \w -75.00 -18.00 0.50 0.10 -- -49.75 98.00-102.00 114 3 \w -20.00 5.00 0.50 0.10 -- 49.75 -30.00 -91.00 50 4 \w 58.00 83.00 0.50 0.10 -- 49.75 30.00 68.00 50 5 \w -143.00-118.00 0.50 0.39 -- -84.25-110.00 61.00 50 6 \w -72.00 -47.00 0.50 0.39 -- -84.25 110.00 157.00 50 7 \w -145.00-120.00 0.50 0.39 -- -84.25 -98.00 150.00 50 8 \w 51.00 98.00 0.50 0.39 -- 105.75 -98.00 150.00 94 9 \w 108.00 158.00 0.50 0.39 -- 105.75 110.00 157.00 100 10 \w 111.00 176.00 0.50 0.39 -- 105.75 30.00 68.00 130 11 \w 122.00 147.00 0.50 0.39 -- 105.75 98.00-102.00 50 12 \w 43.00 70.00 0.50 0.10 -- 49.75 57.00-180.00 54 13 \w 43.00 80.00 0.50 0.10 -- 49.75 38.00 150.00 74 14 \w 41.00 75.00 0.50 0.10 -- 49.75 57.00-150.00 68 15 \w -97.00 -72.00 0.50 0.39 -- -84.25 -61.00-180.00 50 16 \w -99.00 -72.00 0.50 0.39 -- -84.25 -58.00 165.36 54 17 \w -88.00 -63.00 0.50 0.39 -- -84.25 -77.00-180.00 50 18 \w -104.00 -75.00 0.50 0.39 -- -84.25 -61.00 150.00 58 19 \w -151.00-125.00 0.50 0.39 -- -84.25 -30.00 150.00 52 20 \w 68.00 96.00 0.50 0.39 -- 105.75-125.00 150.00 56 21 \w 56.00 81.00 0.50 0.39 -- 105.75 -77.00 -60.00 50 22 \w 36.00 70.00 0.50 0.39 -- 105.75 -61.00 30.00 68 23 \w 90.00 122.00 0.50 0.39 -- 105.75 -77.00 -60.00 64 24 \w 95.00 133.00 0.50 0.39 -- 105.75 61.00-180.00 76 25 \w 94.00 125.00 0.50 0.39 -- 105.75 77.00 150.00 62 26 \w 94.00 142.00 0.50 0.39 -- 105.75 61.00 150.00 96 27 \w 90.00 130.00 0.50 0.39 -- 105.75 77.00 120.00 80 28 \w 43.00 69.00 0.50 0.39 -- 105.75 -61.00-150.00 52 29 \w 25.00 52.00 0.50 0.10 -- 49.87-109.00 61.00 54 30 \w -3.00 24.00 0.50 0.10 -- -49.87 19.00 90.00 54 31 \w -5.00 20.00 0.50 0.10 -- -49.87 19.00 0.00 50 32 \w -112.00 -83.00 0.50 0.10 -- -49.87-125.00 30.00 58 33 \w -4.00 22.00 0.50 0.10 -- -49.87 19.00 120.00 52 34 \w -15.00 13.00 0.50 0.10 -- 49.87 -19.00 150.00 56 35 \w 56.00 81.00 0.50 0.10 -- 49.87-109.00 61.00 50 36 \w 46.00 72.00 0.50 0.10 -- 49.87-125.00-180.00 52 37 \w -20.00 6.00 0.50 0.10 -- 49.87 -19.00 0.00 52 38 \w 37.00 67.00 0.50 0.39 -- 105.75 -61.00 60.00 60 39 \w 35.00 78.00 0.50 0.39 -- 105.75-125.00-150.00 86 40 \w 67.00 104.00 0.50 0.39 -- 105.75 -94.00 -60.00 74 41 \w 80.00 109.00 0.50 0.39 -- 105.75-125.00-150.00 58 42 \w 57.00 104.00 0.50 0.39 -- 105.75 -94.00 90.00 94 43 \w 72.00 105.00 0.50 0.39 -- 105.75 -94.00-120.00 66 44 \w 135.00 176.00 0.50 0.39 -- 105.75 45.00-120.00 82 45 \w 39.00 65.00 0.50 0.39 -- 105.75-125.00-180.00 52 46 \w 34.00 59.00 0.50 0.39 -- 105.75-125.00 30.00 50 47 \w 61.00 87.00 0.50 0.39 -- 105.75 -94.00 60.00 52 48 \w 35.00 64.00 0.50 0.39 -- 105.75 -94.00 -60.00 58 49 \w 79.00 106.00 0.50 0.39 -- 105.75-125.00 30.00 54 50 \w 35.00 64.00 0.50 0.39 -- 105.75 -61.00 90.00 58 51 \w 77.00 111.00 0.50 0.39 -- 105.75-125.00-180.00 68 52 \w 65.00 107.00 0.50 0.39 -- 105.75-109.00 61.00 84 53 \w 97.00 144.00 0.50 0.39 -- 105.75 77.00-180.00 94 54 \w 40.00 66.00 0.50 0.39 -- 105.75 -61.00-120.00 52 55 \w 141.00 166.00 0.50 0.39 -- 105.75 30.00 -90.00 50 56 \w 134.00 172.00 0.50 0.39 -- 105.75 45.00 0.00 76 57 \w 97.00 126.00 0.50 0.39 -- 105.75 45.00 0.00 58 58 \w 34.00 59.00 0.50 0.39 -- 105.75 -61.00 0.00 50 59 \w 101.00 137.00 0.50 0.39 -- 105.75 30.00 -90.00 72 60 \w 98.00 127.00 0.50 0.39 -- 105.75 45.00-120.00 58 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.1085838000 _diffrn_orient_matrix_UB_12 -0.0535869000 _diffrn_orient_matrix_UB_13 -0.1428644000 _diffrn_orient_matrix_UB_21 0.0203034000 _diffrn_orient_matrix_UB_22 0.1529103000 _diffrn_orient_matrix_UB_23 -0.0628771000 _diffrn_orient_matrix_UB_31 0.2477946000 _diffrn_orient_matrix_UB_32 -0.0360347000 _diffrn_orient_matrix_UB_33 -0.0549801000 _diffrn_oxdiff_digest_frames ; 010cda9f0a4ba1ba8acc932fe7dd8e8c9f01874095a ; _diffrn_oxdiff_digest_hkl ; 018bbef581843999c6ae73f0ec2cee76346d83 ; _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _reflns_Friedel_coverage 0.853 _reflns_Friedel_fraction_full 0.988 _reflns_Friedel_fraction_max 0.957 _reflns_number_gt 1854 _reflns_number_total 2033 _reflns_odcompleteness_completeness 99.91 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015b)' _computing_structure_solution 'ShelXT (Sheldrick, 2015a)' _refine_diff_density_max 0.156 _refine_diff_density_min -0.220 _refine_diff_density_rms 0.042 _refine_ls_abs_structure_details ; Flack x determined using 778 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.3(3) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 128 _refine_ls_number_reflns 2033 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0482 _refine_ls_R_factor_gt 0.0438 _refine_ls_restrained_S_all 1.056 _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^)+(0.0664P)^2^+0.0396P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1144 _refine_ls_wR_factor_ref 0.1183 _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: C1(H1), C2(H2), C3(H3) 2.b Secondary CH2 refined with riding coordinates: C4(H4A,H4B) 2.c Aromatic/amide H refined with riding coordinates: C7(H7), C8(H8), C9(H9), C10(H10), C11(H11) 2.d Idealised Me refined as rotating group: C12(H12A,H12B,H12C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.9341(5) 0.7499(3) 0.5903(3) 0.0457(6) Uani 1 1 d . . . . . N1 N 0.8047(4) 0.5839(3) 0.4242(2) 0.0258(5) Uani 1 1 d . . . . . C1 C 0.5836(4) 0.4501(3) 0.6715(3) 0.0247(5) Uani 1 1 d . . . . . H1 H 0.735187 0.400837 0.662054 0.030 Uiso 1 1 calc R . . . . C2 C 0.5794(5) 0.6072(3) 0.6260(3) 0.0303(6) Uani 1 1 d . . . . . H2 H 0.481740 0.676503 0.677738 0.036 Uiso 1 1 calc R . . . . C3 C 0.4658(4) 0.4943(4) 0.5333(3) 0.0322(7) Uani 1 1 d . . . . . H3 H 0.293672 0.490696 0.525425 0.039 Uiso 1 1 calc R . . . . C4 C 0.6112(5) 0.4846(4) 0.3982(3) 0.0344(7) Uani 1 1 d . . . . . H4A H 0.668884 0.387288 0.383911 0.041 Uiso 1 1 calc R . . . . H4B H 0.519402 0.513319 0.314416 0.041 Uiso 1 1 calc R . . . . C5 C 0.7924(5) 0.6577(3) 0.5486(3) 0.0295(6) Uani 1 1 d . . . . . C6 C 0.4383(4) 0.4047(3) 0.7953(3) 0.0241(6) Uani 1 1 d . . . . . C7 C 0.5154(4) 0.2924(3) 0.8837(3) 0.0276(6) Uani 1 1 d . . . . . H7 H 0.655329 0.245130 0.863302 0.033 Uiso 1 1 calc R . . . . C8 C 0.3855(5) 0.2506(3) 1.0020(3) 0.0319(6) Uani 1 1 d . . . . . H8 H 0.439380 0.175311 1.059543 0.038 Uiso 1 1 calc R . . . . C9 C 0.1771(5) 0.3192(3) 1.0353(3) 0.0300(6) Uani 1 1 d . . . . . H9 H 0.091777 0.291364 1.115306 0.036 Uiso 1 1 calc R . . . . C10 C 0.0973(5) 0.4305(3) 0.9472(3) 0.0297(6) Uani 1 1 d . . . . . H10 H -0.042556 0.477562 0.968561 0.036 Uiso 1 1 calc R . . . . C11 C 0.2241(4) 0.4720(3) 0.8281(3) 0.0279(6) Uani 1 1 d . . . . . H11 H 0.166773 0.545210 0.769142 0.033 Uiso 1 1 calc R . . . . C12 C 0.9886(4) 0.6034(3) 0.3199(3) 0.0292(6) Uani 1 1 d . . . . . H12A H 1.056021 0.511572 0.296729 0.044 Uiso 1 1 calc GR . . . . H12B H 1.108495 0.665294 0.359208 0.044 Uiso 1 1 calc GR . . . . H12C H 0.923161 0.646285 0.234409 0.044 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 O1 0.0680(15) 0.0305(11) 0.0390(12) -0.0066(10) 0.0101(10) -0.0212(11) N1 0.0284(11) 0.0222(11) 0.0268(11) -0.0007(9) 0.0004(8) -0.0005(9) C1 0.0217(11) 0.0221(12) 0.0301(12) -0.0005(10) -0.0013(9) 0.0009(10) C2 0.0366(14) 0.0227(14) 0.0316(14) 0.0031(12) 0.0046(11) 0.0062(11) C3 0.0222(12) 0.0443(17) 0.0301(14) 0.0011(13) -0.0005(10) -0.0025(12) C4 0.0283(12) 0.0475(18) 0.0275(13) -0.0024(13) -0.0021(10) -0.0110(12) C5 0.0402(14) 0.0201(13) 0.0283(13) 0.0012(11) 0.0014(11) -0.0007(12) C6 0.0242(11) 0.0214(12) 0.0265(13) -0.0023(11) -0.0045(10) -0.0019(10) C7 0.0260(11) 0.0248(13) 0.0321(14) 0.0005(11) -0.0012(10) 0.0012(11) C8 0.0366(14) 0.0267(14) 0.0322(14) 0.0043(12) -0.0034(11) 0.0011(12) C9 0.0322(13) 0.0318(15) 0.0261(13) 0.0006(12) 0.0033(10) -0.0044(11) C10 0.0264(12) 0.0278(15) 0.0349(14) -0.0050(12) 0.0011(10) -0.0006(11) C11 0.0244(11) 0.0273(14) 0.0319(13) -0.0008(12) -0.0023(9) 0.0005(10) C12 0.0280(12) 0.0290(15) 0.0305(13) 0.0031(12) 0.0006(10) 0.0026(11) _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 C5 1.234(4) . ? N1 C4 1.453(4) . ? N1 C5 1.347(4) . ? N1 C12 1.447(3) . ? C1 H1 0.9800 . ? C1 C2 1.518(4) . ? C1 C3 1.499(4) . ? C1 C6 1.488(4) . ? C2 H2 0.9800 . ? C2 C3 1.498(4) . ? C2 C5 1.491(4) . ? C3 H3 0.9800 . ? C3 C4 1.517(4) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C6 C7 1.395(4) . ? C6 C11 1.404(4) . ? C7 H7 0.9300 . ? C7 C8 1.388(4) . ? C8 H8 0.9300 . ? C8 C9 1.383(4) . ? C9 H9 0.9300 . ? C9 C10 1.392(4) . ? C10 H10 0.9300 . ? C10 C11 1.384(4) . ? C11 H11 0.9300 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? 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 C5 N1 C4 114.7(2) . . ? C5 N1 C12 124.0(2) . . ? C12 N1 C4 121.2(2) . . ? C2 C1 H1 115.7 . . ? C3 C1 H1 115.7 . . ? C3 C1 C2 59.5(2) . . ? C6 C1 H1 115.7 . . ? C6 C1 C2 118.8(2) . . ? C6 C1 C3 119.7(2) . . ? C1 C2 H2 120.0 . . ? C3 C2 C1 59.60(19) . . ? C3 C2 H2 120.0 . . ? C5 C2 C1 115.2(2) . . ? C5 C2 H2 120.0 . . ? C5 C2 C3 106.7(2) . . ? C1 C3 H3 119.3 . . ? C1 C3 C4 117.0(2) . . ? C2 C3 C1 60.87(18) . . ? C2 C3 H3 119.3 . . ? C2 C3 C4 106.5(2) . . ? C4 C3 H3 119.3 . . ? N1 C4 C3 104.1(2) . . ? N1 C4 H4A 110.9 . . ? N1 C4 H4B 110.9 . . ? C3 C4 H4A 110.9 . . ? C3 C4 H4B 110.9 . . ? H4A C4 H4B 109.0 . . ? O1 C5 N1 125.5(3) . . ? O1 C5 C2 126.6(3) . . ? N1 C5 C2 107.9(2) . . ? C7 C6 C1 119.7(2) . . ? C7 C6 C11 118.0(2) . . ? C11 C6 C1 122.2(2) . . ? C6 C7 H7 119.6 . . ? C8 C7 C6 120.7(3) . . ? C8 C7 H7 119.6 . . ? C7 C8 H8 119.5 . . ? C9 C8 C7 121.0(3) . . ? C9 C8 H8 119.5 . . ? C8 C9 H9 120.6 . . ? C8 C9 C10 118.9(3) . . ? C10 C9 H9 120.6 . . ? C9 C10 H10 119.7 . . ? C11 C10 C9 120.6(3) . . ? C11 C10 H10 119.7 . . ? C6 C11 H11 119.6 . . ? C10 C11 C6 120.8(3) . . ? C10 C11 H11 119.6 . . ? N1 C12 H12A 109.5 . . ? N1 C12 H12B 109.5 . . ? N1 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 C2 C3 C4 -112.1(3) . . . . ? C1 C2 C5 O1 -115.8(3) . . . . ? C1 C2 C5 N1 63.8(3) . . . . ? C1 C3 C4 N1 -61.8(4) . . . . ? C1 C6 C7 C8 178.4(3) . . . . ? C1 C6 C11 C10 -177.6(3) . . . . ? C2 C1 C3 C4 94.6(3) . . . . ? C2 C1 C6 C7 -148.2(3) . . . . ? C2 C1 C6 C11 31.3(4) . . . . ? C2 C3 C4 N1 3.4(3) . . . . ? C3 C1 C2 C5 -95.3(3) . . . . ? C3 C1 C6 C7 142.5(3) . . . . ? C3 C1 C6 C11 -38.1(4) . . . . ? C3 C2 C5 O1 -179.5(3) . . . . ? C3 C2 C5 N1 0.1(3) . . . . ? C4 N1 C5 O1 -178.1(3) . . . . ? C4 N1 C5 C2 2.3(3) . . . . ? C5 N1 C4 C3 -3.7(3) . . . . ? C5 C2 C3 C1 109.9(2) . . . . ? C5 C2 C3 C4 -2.2(3) . . . . ? C6 C1 C2 C3 -109.5(2) . . . . ? C6 C1 C2 C5 155.2(2) . . . . ? C6 C1 C3 C2 107.9(3) . . . . ? C6 C1 C3 C4 -157.4(3) . . . . ? C6 C7 C8 C9 -0.2(4) . . . . ? C7 C6 C11 C10 1.8(4) . . . . ? C7 C8 C9 C10 0.7(4) . . . . ? C8 C9 C10 C11 0.0(4) . . . . ? C9 C10 C11 C6 -1.3(4) . . . . ? C11 C6 C7 C8 -1.1(4) . . . . ? C12 N1 C4 C3 178.6(2) . . . . ? C12 N1 C5 O1 -0.4(4) . . . . ? C12 N1 C5 C2 -180.0(2) . . . . ? _shelx_res_file ; TITL fasac13_a.res in P2(1) fasac13.res created by SHELXL-2018/3 at 10:39:01 on 22-Aug-2019 REM Old TITL FASAC13 in P2(1) REM SHELXT solution in P2(1): R1 0.101, Rweak 0.042, Alpha 0.002 REM 0.631 for 6 systematic absences, Orientation as input REM Flack x = -0.133 ( 0.302 ) from 801 Parsons' quotients REM Formula found by SHELXT: C12 N O CELL 1.54184 5.6803 9.2798 9.3092 90 90.739 90 ZERR 2 0.0002 0.0003 0.0003 0 0.003 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O UNIT 24 26 2 2 L.S. 12 PLAN 12 SIZE 0.145 0.066 0.035 BOND $H list 4 CONF fmap 2 acta 149.008 REM REM REM WGHT 0.066400 0.039600 FVAR 1.63134 O1 4 0.934065 0.749862 0.590265 11.00000 0.06797 0.03053 = 0.03897 -0.00660 0.01012 -0.02119 N1 3 0.804743 0.583923 0.424226 11.00000 0.02840 0.02218 = 0.02678 -0.00073 0.00041 -0.00052 C1 1 0.583603 0.450146 0.671469 11.00000 0.02171 0.02213 = 0.03010 -0.00050 -0.00127 0.00090 AFIX 13 H1 2 0.735187 0.400837 0.662054 11.00000 -1.20000 AFIX 0 C2 1 0.579420 0.607227 0.625957 11.00000 0.03657 0.02271 = 0.03163 0.00307 0.00457 0.00617 AFIX 13 H2 2 0.481740 0.676503 0.677738 11.00000 -1.20000 AFIX 0 C3 1 0.465777 0.494290 0.533341 11.00000 0.02220 0.04428 = 0.03015 0.00112 -0.00046 -0.00248 AFIX 13 H3 2 0.293672 0.490696 0.525425 11.00000 -1.20000 AFIX 0 C4 1 0.611232 0.484565 0.398183 11.00000 0.02825 0.04749 = 0.02753 -0.00235 -0.00212 -0.01102 AFIX 23 H4A 2 0.668884 0.387288 0.383911 11.00000 -1.20000 H4B 2 0.519402 0.513319 0.314416 11.00000 -1.20000 AFIX 0 C5 1 0.792352 0.657692 0.548567 11.00000 0.04022 0.02012 = 0.02832 0.00120 0.00140 -0.00069 C6 1 0.438253 0.404693 0.795296 11.00000 0.02424 0.02141 = 0.02652 -0.00225 -0.00446 -0.00193 C7 1 0.515374 0.292445 0.883742 11.00000 0.02595 0.02477 = 0.03206 0.00054 -0.00124 0.00119 AFIX 43 H7 2 0.655329 0.245130 0.863302 11.00000 -1.20000 AFIX 0 C8 1 0.385466 0.250589 1.001958 11.00000 0.03658 0.02669 = 0.03220 0.00433 -0.00341 0.00109 AFIX 43 H8 2 0.439380 0.175311 1.059543 11.00000 -1.20000 AFIX 0 C9 1 0.177103 0.319174 1.035346 11.00000 0.03216 0.03176 = 0.02612 0.00065 0.00334 -0.00445 AFIX 43 H9 2 0.091777 0.291364 1.115306 11.00000 -1.20000 AFIX 0 C10 1 0.097281 0.430533 0.947233 11.00000 0.02637 0.02781 = 0.03489 -0.00501 0.00113 -0.00063 AFIX 43 H10 2 -0.042556 0.477562 0.968561 11.00000 -1.20000 AFIX 0 C11 1 0.224090 0.471961 0.828122 11.00000 0.02441 0.02729 = 0.03193 -0.00078 -0.00227 0.00051 AFIX 43 H11 2 0.166773 0.545210 0.769142 11.00000 -1.20000 AFIX 0 C12 1 0.988566 0.603407 0.319865 11.00000 0.02802 0.02899 = 0.03054 0.00309 0.00063 0.00264 AFIX 137 H12A 2 1.056021 0.511572 0.296729 11.00000 -1.50000 H12B 2 1.108495 0.665294 0.359208 11.00000 -1.50000 H12C 2 0.923161 0.646285 0.234409 11.00000 -1.50000 AFIX 0 HKLF 4 REM fasac13_a.res in P2(1) REM wR2 = 0.1183, GooF = S = 1.057, Restrained GooF = 1.056 for all data REM R1 = 0.0438 for 1854 Fo > 4sig(Fo) and 0.0482 for all 2033 data REM 128 parameters refined using 1 restraints END WGHT 0.0657 0.0410 REM Highest difference peak 0.156, deepest hole -0.220, 1-sigma level 0.042 Q1 1 0.5086 0.4963 0.4532 11.00000 0.05 0.16 Q2 1 0.3300 0.4453 0.8157 11.00000 0.05 0.16 Q3 1 0.8635 0.7574 0.6801 11.00000 0.05 0.16 Q4 1 0.7478 0.1461 1.0088 11.00000 0.05 0.15 Q5 1 0.1851 0.4605 0.8993 11.00000 0.05 0.13 Q6 1 0.4155 0.1068 0.9906 11.00000 0.05 0.13 Q7 1 0.2392 0.4882 0.7010 11.00000 0.05 0.13 Q8 1 0.4791 0.2972 0.9704 11.00000 0.05 0.12 Q9 1 1.1854 0.6483 0.4062 11.00000 0.05 0.12 Q10 1 0.8646 0.1454 0.9614 11.00000 0.05 0.12 Q11 1 0.5338 0.4471 0.7534 11.00000 0.05 0.12 Q12 1 0.8756 0.5967 0.3596 11.00000 0.05 0.12 ; _shelx_res_checksum 81384 _shelx_hkl_file ; 0 -11 0 2.34 1.49 0 -11 0 -0.72 2.61 0 -11 1 23.48 3.41 0 -11 -1 18.49 3.03 0 -11 2 24.29 4.04 0 -11 3 13.29 2.93 0 -11 4 38.83 4.13 0 -10 0 20.56 4.12 0 -10 0 22.11 5.35 0 -10 1 48.28 6.31 0 -10 -1 48.60 6.36 0 -10 -2 32.83 4.86 0 -10 2 23.62 4.29 0 -10 -2 25.62 5.21 0 -10 2 40.59 6.37 0 -10 -3 95.52 8.44 0 -10 3 98.60 10.21 0 -10 3 95.49 8.48 0 -10 4 29.95 5.31 0 -10 5 1.36 2.30 0 -10 6 3.18 1.72 0 -9 0 -2.57 4.89 0 -9 0 -4.41 4.43 0 -9 1 75.50 15.98 0 -9 -1 52.84 8.31 0 -9 1 53.78 8.56 0 -9 2 121.97 13.57 0 -9 2 163.04 24.03 0 -9 -2 125.15 12.03 0 -9 -3 108.89 9.89 0 -9 3 91.16 9.59 0 -9 3 121.69 12.70 0 -9 4 67.12 7.04 0 -9 4 70.93 9.34 0 -9 -5 35.91 5.19 0 -9 5 44.10 6.82 0 -9 -6 21.66 3.70 0 -9 6 20.92 4.69 0 -9 7 66.84 6.76 0 -8 0 60.22 9.51 0 -8 0 74.42 17.11 0 -8 0 73.06 9.64 0 -8 -1 264.40 20.63 0 -8 -1 282.59 22.27 0 -8 1 267.55 22.31 0 -8 1 247.42 22.33 0 -8 -1 222.78 31.70 0 -8 -1 278.82 22.92 0 -8 1 260.28 33.79 0 -8 2 3.98 4.47 0 -8 -2 5.76 4.11 0 -8 -2 6.34 4.86 0 -8 -2 8.70 4.30 0 -8 2 5.43 6.68 0 -8 -3 116.42 12.80 0 -8 -3 94.71 11.67 0 -8 3 111.78 12.85 0 -8 -3 106.42 12.03 0 -8 4 63.37 7.08 0 -8 4 52.56 9.04 0 -8 -4 47.23 6.16 0 -8 -4 79.04 10.00 0 -8 -4 57.75 8.69 0 -8 -4 47.37 7.18 0 -8 5 89.98 11.82 0 -8 -5 106.29 11.54 0 -8 -5 115.91 11.28 0 -8 -6 30.05 5.58 0 -8 6 23.30 5.89 0 -8 7 17.39 4.77 0 -8 -7 17.28 4.05 0 -8 8 47.57 5.68 0 -8 -8 44.92 5.15 0 -7 0 5.40 5.23 0 -7 0 2.25 6.06 0 -7 0 -0.75 4.65 0 -7 0 3.99 3.66 0 -7 0 1.55 3.72 0 -7 1 40.89 7.20 0 -7 -1 47.96 8.02 0 -7 -1 43.59 7.28 0 -7 -1 41.02 6.45 0 -7 -1 38.41 12.16 0 -7 1 58.22 12.63 0 -7 2 88.84 11.36 0 -7 -2 109.59 11.27 0 -7 2 101.05 17.65 0 -7 -2 105.12 11.44 0 -7 -2 86.71 11.61 0 -7 -2 96.66 11.63 0 -7 3 21.68 9.71 0 -7 3 34.02 7.15 0 -7 -3 40.20 7.18 0 -7 -3 30.19 7.16 0 -7 -4 212.74 18.08 0 -7 4 145.42 23.63 0 -7 -4 218.28 18.55 0 -7 4 166.64 17.62 0 -7 -5 166.55 14.51 0 -7 5 175.43 17.18 0 -7 -5 215.58 18.25 0 -7 -5 192.17 16.52 0 -7 -6 82.74 9.14 0 -7 6 86.35 11.44 0 -7 -6 78.50 9.63 0 -7 7 80.59 10.41 0 -7 8 1.61 3.06 0 -7 -8 0.44 2.87 0 -7 -9 4.38 2.07 0 -7 9 3.32 2.40 0 -6 0 1769.05 119.16 0 -6 0 1921.83 107.86 0 -6 0 1728.18 106.54 0 -6 0 1649.21 115.33 0 -6 1 3.26 5.06 0 -6 -1 1.87 6.16 0 -6 1 0.58 2.84 0 -6 -1 0.69 3.78 0 -6 -1 0.55 3.04 0 -6 -2 49.14 12.20 0 -6 -2 36.00 6.93 0 -6 -2 30.63 5.73 0 -6 2 25.53 9.83 0 -6 -2 33.95 6.55 0 -6 2 36.70 6.66 0 -6 -2 45.85 6.33 0 -6 -3 273.78 21.69 0 -6 -3 300.00 21.76 0 -6 3 267.87 22.05 0 -6 -3 220.05 33.95 0 -6 -3 257.38 21.14 0 -6 -4 172.59 14.65 0 -6 -4 181.03 16.05 0 -6 -4 172.56 16.28 0 -6 4 164.00 16.25 0 -6 -4 169.67 29.79 0 -6 -5 151.89 15.76 0 -6 -5 210.93 18.26 0 -6 -5 151.04 28.32 0 -6 -5 195.04 15.33 0 -6 -5 176.09 15.69 0 -6 5 186.34 17.80 0 -6 -6 49.55 7.61 0 -6 -6 36.27 14.30 0 -6 -6 48.73 7.44 0 -6 6 51.22 9.17 0 -6 7 0.79 3.71 0 -6 -7 0.61 3.23 0 -6 -8 3.80 3.39 0 -6 8 10.36 4.69 0 -6 9 8.70 3.95 0 -6 -9 22.89 4.17 0 -6 10 53.49 5.67 0 -5 0 1.21 5.33 0 -5 0 0.48 3.32 0 -5 1 247.29 24.60 0 -5 -1 214.52 17.56 0 -5 -1 222.77 24.58 0 -5 -1 196.20 21.92 0 -5 1 253.21 18.07 0 -5 -2 114.46 17.09 0 -5 3 63.92 8.38 0 -5 -3 75.54 17.31 0 -5 -3 50.92 7.36 0 -5 -3 78.94 8.32 0 -5 -4 105.80 10.08 0 -5 4 85.32 12.08 0 -5 -4 110.47 9.90 0 -5 -4 104.87 11.10 0 -5 -4 104.37 20.90 0 -5 5 7.40 4.71 0 -5 -5 16.53 4.44 0 -5 -5 8.57 9.44 0 -5 -5 13.76 4.10 0 -5 6 729.33 50.48 0 -5 -6 715.04 46.44 0 -5 -6 732.51 47.14 0 -5 7 284.55 25.18 0 -5 -7 256.22 38.40 0 -5 -7 265.60 21.70 0 -5 -7 329.91 23.93 0 -5 -8 46.89 7.71 0 -5 -8 47.90 7.43 0 -5 -9 22.79 4.66 0 -5 9 26.59 6.03 0 -5 10 8.52 3.35 0 -4 0 504.16 32.14 0 -4 0 493.05 37.28 0 -4 -1 43.26 8.44 0 -4 -1 43.25 12.01 0 -4 -1 47.45 9.83 0 -4 -1 46.62 6.18 0 -4 1 51.58 6.22 0 -4 -2 527.85 31.29 0 -4 -2 411.68 29.03 0 -4 -2 511.39 38.76 0 -4 -3 59.26 14.31 0 -4 -3 71.07 8.22 0 -4 -4 40.31 6.38 0 -4 -5 38.19 5.72 0 -4 -5 29.38 6.23 0 -4 -5 43.68 6.53 0 -4 5 28.71 6.61 0 -4 6 59.78 9.67 0 -4 -6 52.64 5.85 0 -4 -6 58.88 7.77 0 -4 -6 64.03 8.56 0 -4 7 198.54 20.84 0 -4 -7 212.75 15.87 0 -4 -7 219.36 17.99 0 -4 -7 232.70 19.35 0 -4 -8 106.41 21.78 0 -4 -8 138.12 18.42 0 -4 -8 136.75 12.81 0 -4 -8 130.68 13.93 0 -4 8 128.21 14.95 0 -4 -8 109.25 10.17 0 -4 -9 21.45 4.96 0 -4 -9 14.84 3.22 0 -4 -10 33.60 4.49 0 -4 11 4.73 2.03 0 -4 -11 2.26 1.92 0 -3 0 3.45 3.94 0 -3 -1 1893.87 112.47 0 -3 -1 1780.43 110.78 0 -3 -2 597.65 41.84 0 -3 -2 561.81 37.40 0 -3 -3 238.87 17.63 0 -3 -3 242.76 17.39 0 -3 -4 117.23 10.37 0 -3 -5 177.82 14.21 0 -3 -5 186.13 15.39 0 -3 -5 160.55 13.65 0 -3 -5 178.64 14.57 0 -3 6 58.67 9.24 0 -3 -6 61.79 8.04 0 -3 -6 48.60 7.09 0 -3 -6 53.64 7.10 0 -3 -6 60.34 7.87 0 -3 -7 633.45 41.98 0 -3 -7 728.49 45.55 0 -3 7 666.28 47.91 0 -3 -7 754.75 44.71 0 -3 -7 603.39 43.04 0 -3 -7 727.41 46.16 0 -3 -8 24.96 5.44 0 -3 -8 31.34 5.14 0 -3 -8 30.18 5.41 0 -3 -8 33.43 7.82 0 -3 -8 31.13 5.94 0 -3 8 27.14 7.51 0 -3 -9 201.30 15.42 0 -3 9 187.14 19.04 0 -3 -9 221.98 16.98 0 -3 -10 97.69 8.38 0 -3 -10 99.27 8.59 0 -3 -11 37.28 5.38 0 -2 0 753.65 49.12 0 -2 0 711.30 45.88 0 -2 -1 6320.21 352.09 0 -2 -1 5932.70 354.20 0 -2 -2 818.40 49.50 0 -2 -3 153.16 13.17 0 -2 3 158.61 17.54 0 -2 -4 86.37 8.67 0 -2 4 104.13 15.20 0 -2 -5 23.14 5.00 0 -2 5 26.24 9.70 0 -2 -6 111.49 11.16 0 -2 -6 121.77 11.38 0 -2 -6 139.60 12.03 0 -2 6 118.75 20.74 0 -2 7 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61.25 7.33 3 4 -1 69.22 8.50 3 4 0 79.65 9.52 3 4 0 87.45 9.11 3 4 0 71.75 7.67 3 4 0 91.38 7.29 3 4 0 76.92 8.72 3 4 1 118.17 18.40 3 4 1 111.22 12.08 3 4 1 118.18 11.52 3 4 1 122.47 11.16 3 4 1 111.59 12.03 3 4 1 117.41 9.38 3 4 1 126.12 11.64 3 4 2 98.70 17.35 3 4 2 83.27 8.82 3 4 2 77.69 9.19 3 4 2 86.59 7.73 3 4 3 171.87 25.26 3 4 3 206.57 16.50 3 4 3 229.07 17.52 3 4 3 197.17 15.07 3 4 4 159.87 24.02 3 4 4 138.74 15.33 3 4 4 168.88 13.80 3 4 4 160.07 12.87 -3 4 -5 388.58 26.47 3 4 5 365.07 24.53 -3 4 -6 44.77 7.21 3 4 6 41.25 11.84 3 4 6 21.93 7.62 3 4 6 48.74 6.17 3 4 7 10.00 3.19 3 4 7 10.73 5.99 -3 4 -7 10.96 4.29 3 4 8 23.56 4.07 3 4 8 15.79 5.82 -3 4 -8 20.47 4.55 -3 4 -9 13.51 4.17 -3 4 -9 10.47 2.82 3 4 9 8.19 2.79 3 5 -9 -0.29 1.06 3 5 -9 0.71 1.48 3 5 -9 -0.64 1.62 3 5 -8 43.77 5.08 3 5 -8 40.58 5.65 3 5 -7 27.00 5.26 3 5 -6 157.99 14.13 3 5 -6 138.77 13.00 3 5 -5 70.91 9.60 3 5 -5 73.95 9.26 3 5 -4 203.84 29.40 3 5 -4 227.58 18.19 3 5 -4 253.08 18.67 3 5 -4 245.95 18.75 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4 1 -8 8.58 2.90 4 1 -8 7.52 2.27 4 1 -7 3.14 2.93 4 1 -7 0.42 2.34 4 1 -7 7.52 5.02 4 1 -7 -1.47 2.81 4 1 -7 1.15 1.48 4 1 -7 4.16 2.33 4 1 -6 83.33 9.51 4 1 -6 85.98 7.71 4 1 -6 92.80 9.67 4 1 -6 94.01 11.73 4 1 -6 82.66 9.32 4 1 -6 77.76 8.15 4 1 -6 64.33 7.85 4 1 -6 85.47 16.66 4 1 -5 111.15 11.36 4 1 -5 111.15 9.96 4 1 -5 104.33 11.18 4 1 -5 111.89 13.20 4 1 -5 107.06 11.04 4 1 -5 108.34 10.22 4 1 -5 105.23 9.73 4 1 -5 92.82 9.78 4 1 -5 83.84 18.07 4 1 -4 572.12 37.10 4 1 -4 605.65 39.38 4 1 -4 582.22 38.22 4 1 -4 527.83 37.46 4 1 -4 640.75 40.23 4 1 -4 638.88 41.63 4 1 -4 614.59 39.15 4 1 -4 580.78 38.33 4 1 -4 606.79 38.09 4 1 -4 661.62 44.03 4 1 -4 553.15 38.08 4 1 -4 634.04 54.00 4 1 -3 272.72 19.44 4 1 -3 261.71 20.50 4 1 -3 254.01 19.71 4 1 -3 267.80 21.50 4 1 -3 305.02 22.29 4 1 -3 277.79 20.82 4 1 -3 287.08 20.61 4 1 -3 258.94 19.64 4 1 -3 286.81 24.04 4 1 -3 255.54 19.72 4 1 -3 329.68 35.20 4 1 -3 252.28 30.51 4 1 -2 96.26 9.74 4 1 -2 84.18 9.16 4 1 -2 90.79 10.52 4 1 -2 98.56 10.05 4 1 -2 85.37 9.34 4 1 -2 91.68 11.44 4 1 -2 106.15 10.55 4 1 -2 93.90 9.44 -4 1 1 142.51 16.52 4 1 -1 129.94 11.72 4 1 -1 115.95 11.40 4 1 -1 109.99 11.37 4 1 -1 148.27 13.35 4 1 -1 151.02 11.61 4 1 -1 122.19 11.15 4 1 -1 108.23 11.82 4 1 -1 116.64 11.22 4 1 -1 174.18 23.71 -4 1 0 112.76 15.27 4 1 0 87.24 9.78 4 1 0 111.51 10.96 4 1 0 106.10 10.39 4 1 0 123.73 11.89 4 1 0 108.44 9.84 4 1 0 105.59 9.95 4 1 0 98.72 9.25 4 1 0 114.22 19.71 4 1 1 242.74 16.67 -4 1 -1 231.74 26.71 -4 1 -1 220.72 23.39 4 1 1 211.40 16.88 4 1 1 215.61 17.46 4 1 1 211.82 17.41 4 1 1 196.91 16.02 4 1 1 194.52 15.17 4 1 1 189.62 17.51 4 1 1 223.49 27.59 4 1 2 61.09 14.24 4 1 2 44.00 6.22 4 1 2 75.39 8.49 4 1 2 66.85 7.55 -4 1 -2 69.12 15.28 4 1 2 55.85 8.20 4 1 2 61.30 7.36 4 1 2 71.24 14.53 4 1 3 39.48 14.12 -4 1 -3 68.75 15.65 4 1 3 52.48 6.35 4 1 3 46.90 6.92 4 1 3 49.10 6.60 4 1 3 34.61 7.36 4 1 3 55.12 7.18 4 1 3 41.17 11.31 4 1 4 70.66 20.50 -4 1 -4 108.31 20.69 4 1 4 94.25 8.57 4 1 4 74.33 10.77 4 1 4 72.90 10.18 4 1 4 96.83 10.12 4 1 5 15.29 11.91 4 1 5 14.26 4.47 -4 1 -5 5.67 7.68 4 1 5 14.40 5.74 4 1 5 20.97 5.86 4 1 6 28.37 5.60 4 1 6 18.07 6.90 -4 1 -6 33.19 6.97 4 1 6 12.20 4.78 -4 1 -7 49.42 9.55 4 1 7 31.16 8.29 -4 1 -7 38.18 7.38 4 1 7 45.18 6.68 4 1 7 33.59 6.07 -4 1 -7 55.61 9.27 -4 1 -8 8.42 4.69 4 1 8 10.54 3.31 -4 1 -8 4.81 4.23 4 1 8 7.71 4.81 -4 1 -8 6.04 4.29 -4 1 -8 8.44 3.81 4 1 9 1.46 2.94 -4 1 -9 3.15 2.50 -4 1 -9 5.99 2.45 4 2 -9 19.65 2.87 4 2 -9 18.81 3.09 4 2 -9 21.92 2.99 4 2 -8 5.01 2.50 4 2 -8 3.41 3.91 4 2 -8 5.68 2.72 4 2 -8 4.23 2.58 4 2 -8 3.95 2.02 4 2 -7 76.94 8.22 4 2 -7 79.77 10.26 4 2 -7 70.07 8.27 4 2 -7 68.64 6.71 4 2 -7 66.58 7.32 4 2 -6 28.49 5.43 4 2 -6 26.21 6.73 4 2 -6 28.98 5.60 4 2 -6 26.08 4.66 4 2 -6 29.42 5.25 4 2 -6 46.17 10.94 4 2 -5 108.40 10.50 4 2 -5 88.08 8.87 4 2 -5 84.16 9.10 4 2 -5 105.36 12.44 4 2 -5 104.48 10.74 4 2 -5 95.84 10.06 4 2 -5 100.20 18.08 4 2 -4 105.58 9.76 4 2 -4 124.02 11.59 4 2 -4 108.51 10.68 4 2 -4 123.61 13.01 4 2 -4 114.05 11.65 4 2 -4 118.18 11.70 4 2 -4 108.34 9.98 4 2 -4 105.53 10.94 4 2 -4 122.26 20.03 4 2 -3 225.03 17.52 4 2 -3 193.67 16.93 4 2 -3 232.54 18.75 4 2 -3 210.23 17.57 4 2 -3 240.00 18.25 4 2 -3 196.36 16.84 4 2 -3 268.14 31.01 4 2 -3 216.44 27.64 4 2 -2 95.06 10.25 4 2 -2 97.10 10.30 4 2 -2 107.32 10.77 4 2 -2 114.04 11.15 4 2 -2 122.63 12.07 4 2 -2 103.02 10.13 4 2 -2 113.05 11.00 4 2 -2 100.19 10.35 4 2 -1 72.73 8.22 4 2 -1 66.99 8.40 4 2 -1 76.87 8.55 4 2 -1 76.10 7.71 4 2 -1 67.16 7.89 4 2 -1 74.20 8.95 4 2 -1 79.06 8.81 -4 2 0 74.17 12.92 4 2 0 83.41 8.56 4 2 0 69.04 8.67 4 2 0 80.00 9.43 4 2 0 82.45 8.01 4 2 0 73.42 8.24 4 2 0 60.72 8.63 4 2 0 62.14 8.13 4 2 0 76.46 16.23 4 2 1 5.67 3.60 -4 2 -1 1.69 5.24 4 2 1 0.63 2.78 4 2 1 -0.91 1.88 4 2 1 0.41 2.23 4 2 1 -2.27 6.59 4 2 2 31.96 11.58 4 2 2 34.60 5.31 -4 2 -2 15.78 9.34 4 2 2 29.48 6.00 4 2 2 27.31 5.57 4 2 2 31.31 5.02 4 2 2 24.23 6.26 4 2 2 28.87 10.48 4 2 3 9.00 8.15 4 2 3 21.53 4.62 -4 2 -3 25.05 10.96 4 2 3 17.38 4.45 4 2 3 21.68 4.37 4 2 3 16.74 5.23 4 2 3 19.39 7.93 4 2 4 333.01 46.39 -4 2 -4 481.32 46.11 4 2 4 374.23 26.82 4 2 4 383.16 30.18 4 2 4 467.69 29.03 4 2 5 34.90 13.68 4 2 5 46.99 6.81 -4 2 -5 40.81 6.94 4 2 5 38.25 7.25 4 2 6 139.43 27.41 4 2 6 106.26 14.56 -4 2 -6 143.07 13.55 4 2 6 135.69 13.80 4 2 6 165.45 13.58 4 2 7 -5.30 3.22 -4 2 -7 1.76 4.93 4 2 7 -0.84 4.33 -4 2 -7 -1.88 4.23 -4 2 -7 2.69 3.18 4 2 7 -2.19 3.35 -4 2 -7 2.19 4.55 -4 2 -8 157.23 14.78 4 2 8 143.70 14.62 -4 2 -8 168.15 13.76 -4 2 -8 166.01 12.92 4 2 8 117.30 11.45 4 2 8 178.88 12.98 -4 2 -8 142.50 14.05 -4 2 -9 1.12 2.07 4 3 -9 15.40 2.42 4 3 -9 13.67 2.29 4 3 -9 7.26 1.41 4 3 -8 1.63 1.76 4 3 -8 1.39 2.29 4 3 -8 1.44 2.33 4 3 -8 0.89 1.73 4 3 -7 2.70 2.22 4 3 -7 7.29 4.73 4 3 -7 5.13 3.00 4 3 -7 3.90 2.94 4 3 -7 3.32 1.96 4 3 -7 7.08 3.01 4 3 -6 74.89 8.37 4 3 -6 90.95 11.16 4 3 -6 80.98 9.09 4 3 -6 80.06 9.50 4 3 -6 78.12 8.11 4 3 -6 82.08 9.08 4 3 -5 259.12 20.65 4 3 -5 268.51 19.68 4 3 -5 303.07 24.03 4 3 -5 291.74 21.99 4 3 -5 302.67 22.35 4 3 -5 283.74 21.67 4 3 -5 307.18 32.11 4 3 -4 54.83 7.13 4 3 -4 49.89 7.16 4 3 -4 62.23 9.10 4 3 -4 53.24 7.94 4 3 -4 37.41 6.92 4 3 -4 47.11 11.38 4 3 -4 42.19 11.81 4 3 -3 153.65 13.81 4 3 -3 148.60 15.09 4 3 -3 163.82 14.52 4 3 -3 173.58 15.39 4 3 -3 186.37 15.89 4 3 -3 171.42 14.93 4 3 -3 133.71 23.03 4 3 -2 138.84 12.86 4 3 -2 150.36 14.08 4 3 -2 146.62 13.48 4 3 -2 170.69 14.89 4 3 -2 145.02 14.56 4 3 -2 151.12 13.64 4 3 -2 165.13 14.24 4 3 -2 115.32 21.37 4 3 -1 289.68 22.04 4 3 -1 355.04 24.38 4 3 -1 279.35 22.97 4 3 -1 327.06 23.38 4 3 -1 319.22 22.67 4 3 -1 318.82 23.55 4 3 0 167.27 13.43 4 3 0 162.22 14.81 4 3 0 133.30 14.58 4 3 0 187.61 13.25 4 3 0 147.51 13.03 4 3 0 136.28 14.05 4 3 0 151.17 14.08 4 3 1 120.49 18.76 4 3 1 109.22 11.70 4 3 1 96.17 11.16 4 3 1 105.77 11.82 4 3 1 117.03 10.08 4 3 1 117.98 10.58 4 3 1 109.06 12.17 4 3 2 82.73 8.47 4 3 2 72.13 17.45 -4 3 -2 69.76 14.82 4 3 2 72.41 9.52 4 3 2 82.55 9.97 4 3 2 76.12 8.22 4 3 2 92.18 10.37 4 3 2 79.91 8.33 4 3 3 332.29 44.20 4 3 3 354.07 27.51 4 3 3 394.23 25.76 4 3 3 382.47 26.19 4 3 4 168.94 31.75 4 3 4 167.63 14.99 4 3 4 169.84 14.19 4 3 4 145.73 22.57 4 3 5 131.25 25.24 4 3 5 85.00 9.31 4 3 6 54.67 8.64 4 3 6 61.16 7.44 4 3 7 16.38 3.92 -4 3 -7 16.64 4.83 -4 3 -7 16.34 3.83 4 3 7 11.56 4.36 4 3 8 11.95 2.89 -4 3 -8 9.20 2.96 4 3 8 12.47 3.35 -4 3 -9 4.34 2.22 4 4 -8 11.96 2.55 4 4 -8 10.65 2.43 4 4 -8 9.42 2.35 4 4 -7 9.69 2.41 4 4 -7 16.35 3.59 4 4 -7 11.68 2.51 4 4 -7 17.80 4.02 4 4 -6 51.63 6.09 4 4 -6 52.93 6.48 4 4 -6 60.88 7.12 4 4 -6 56.47 7.60 4 4 -5 5.44 2.61 4 4 -5 4.11 1.93 4 4 -5 5.83 3.25 4 4 -5 0.58 3.44 4 4 -4 41.69 5.74 4 4 -4 40.55 6.47 4 4 -4 36.60 6.28 4 4 -4 42.39 7.01 4 4 -4 52.17 11.70 4 4 -3 105.23 10.06 4 4 -3 115.62 11.81 4 4 -3 108.28 11.05 4 4 -3 134.67 12.64 4 4 -3 95.51 11.35 4 4 -3 115.84 20.25 4 4 -2 167.30 13.87 4 4 -2 180.77 15.82 4 4 -2 181.42 15.03 4 4 -2 162.46 15.96 4 4 -2 191.55 15.12 4 4 -2 163.27 15.45 4 4 -2 151.86 24.78 4 4 -1 51.75 6.63 4 4 -1 69.24 8.88 4 4 -1 68.66 8.08 4 4 -1 66.62 7.61 4 4 -1 53.85 7.71 4 4 -1 54.54 8.04 4 4 0 54.41 8.12 4 4 0 56.13 8.22 4 4 0 46.23 8.28 4 4 0 67.03 7.49 4 4 0 65.51 6.73 4 4 0 61.14 8.41 4 4 0 78.44 9.32 4 4 1 18.06 5.03 4 4 1 20.38 5.19 4 4 1 16.74 5.34 4 4 1 18.42 3.95 4 4 1 15.65 3.49 4 4 1 19.74 5.59 4 4 2 121.62 12.60 4 4 2 148.67 13.76 4 4 2 111.46 12.61 4 4 2 132.69 10.92 4 4 2 107.13 13.16 4 4 3 461.16 31.13 4 4 3 464.55 32.00 4 4 3 388.01 30.70 4 4 3 426.54 28.60 4 4 4 28.87 11.33 4 4 4 28.48 4.84 4 4 4 26.94 5.49 4 4 5 104.94 22.47 4 4 5 102.63 18.61 -4 4 -5 86.83 9.67 4 4 5 104.94 9.64 4 4 6 24.30 4.03 -4 4 -6 17.08 4.38 4 4 6 20.55 5.72 -4 4 -7 22.99 4.06 4 4 7 22.44 5.26 -4 4 -8 1.40 3.20 4 4 8 1.60 2.41 4 5 -8 3.35 1.52 4 5 -7 7.62 2.17 4 5 -7 10.03 3.14 4 5 -7 12.77 3.24 4 5 -6 26.03 4.12 4 5 -6 22.13 4.65 4 5 -6 22.32 4.78 4 5 -5 12.08 3.33 4 5 -5 14.53 4.61 4 5 -4 111.77 10.58 4 5 -4 105.56 11.79 4 5 -4 114.87 11.61 4 5 -4 109.76 11.57 4 5 -3 110.36 11.48 4 5 -3 106.28 10.27 4 5 -3 99.70 11.23 4 5 -3 110.80 11.93 4 5 -3 101.46 11.50 4 5 -3 120.21 19.28 4 5 -2 189.55 16.86 4 5 -2 192.67 15.40 4 5 -2 187.51 17.26 4 5 -2 208.26 17.89 4 5 -2 175.74 15.40 4 5 -2 203.78 17.19 4 5 -2 188.82 27.45 4 5 -1 254.33 20.75 4 5 -1 239.90 20.84 4 5 -1 227.81 18.41 4 5 -1 232.75 18.92 4 5 -1 296.91 21.19 4 5 0 134.21 13.65 4 5 0 133.58 13.85 4 5 0 143.81 12.10 4 5 0 128.69 13.05 4 5 0 164.86 14.51 4 5 1 133.46 12.84 4 5 1 124.36 12.85 4 5 1 100.06 11.91 4 5 2 92.24 10.44 4 5 2 104.72 11.29 4 5 2 67.73 9.90 4 5 3 230.22 19.17 4 5 3 204.21 19.21 4 5 4 37.40 6.53 4 5 5 4.26 2.71 4 5 6 7.20 4.34 -4 5 -7 9.51 4.34 4 5 7 10.45 3.88 -4 5 -8 8.43 3.12 4 5 8 12.22 2.67 4 6 -7 1.10 1.45 4 6 -6 5.62 2.51 4 6 -5 47.71 6.54 4 6 -4 238.86 19.22 4 6 -4 243.20 19.11 4 6 -3 125.67 12.35 4 6 -3 122.67 12.38 4 6 -3 129.58 13.23 4 6 -3 139.03 11.86 4 6 -3 141.61 13.16 4 6 -2 63.98 9.01 4 6 -2 67.05 8.86 4 6 -2 68.54 9.65 4 6 -2 59.66 7.26 4 6 -2 72.44 9.07 4 6 -2 63.23 14.12 4 6 -1 15.08 4.99 4 6 -1 8.66 4.40 4 6 -1 12.10 3.21 4 6 -1 14.89 5.01 4 6 0 32.56 6.76 4 6 0 45.47 7.44 4 6 0 36.97 6.11 4 6 1 195.47 16.56 4 6 1 211.34 17.27 4 6 2 70.09 9.12 4 6 2 71.39 9.52 4 6 2 60.34 8.58 -4 6 -3 13.13 4.51 4 6 3 14.35 4.47 4 6 3 11.37 4.22 4 6 3 11.76 4.71 -4 6 -4 27.44 5.96 4 6 4 37.95 6.26 4 6 4 30.01 6.49 -4 6 -5 67.33 9.19 4 6 5 82.40 8.26 -4 6 -6 41.21 6.76 4 6 6 46.61 6.97 -4 6 -7 15.35 3.73 4 6 7 14.21 3.70 4 7 -6 7.97 2.13 4 7 -6 10.27 2.03 4 7 -6 10.23 2.63 4 7 -5 31.77 4.87 4 7 -5 33.54 4.24 4 7 -5 44.89 5.34 4 7 -4 53.61 5.78 4 7 -4 62.62 7.20 4 7 -3 16.36 3.78 4 7 -3 10.32 3.39 4 7 -3 7.63 2.58 4 7 -3 8.14 3.50 4 7 -2 58.52 7.62 4 7 -2 47.74 7.53 4 7 -2 50.19 7.42 4 7 -2 60.33 7.55 4 7 -1 14.82 5.00 4 7 -1 22.14 5.35 4 7 0 29.70 6.10 4 7 0 36.62 6.53 4 7 1 1.17 3.76 4 7 1 7.73 3.98 4 7 1 -0.67 3.83 4 7 1 2.66 2.24 4 7 2 172.77 14.41 4 7 2 171.89 13.86 4 7 2 144.38 14.38 -4 7 -3 0.45 3.18 4 7 3 4.45 2.93 4 7 3 5.27 3.28 4 7 3 -0.50 2.98 -4 7 -4 6.46 3.21 -4 7 -4 7.77 3.59 4 7 4 17.37 4.24 4 7 4 9.63 3.59 -4 7 -5 -0.36 2.42 -4 7 -5 1.87 2.76 4 7 5 -0.30 1.77 4 7 5 2.53 2.78 -4 7 -6 -0.26 1.99 -4 7 -6 2.49 2.33 4 7 6 -0.64 2.37 4 8 -5 28.46 3.81 4 8 -5 32.30 3.63 4 8 -4 27.97 3.96 4 8 -3 56.56 6.90 4 8 -2 4.93 3.13 4 8 -2 6.51 2.77 4 8 -2 4.39 2.76 4 8 -1 21.22 4.50 4 8 -1 16.51 4.18 4 8 -1 14.88 4.03 4 8 0 -0.92 2.85 4 8 0 0.96 2.80 4 8 0 1.04 2.86 4 8 1 39.48 5.56 4 8 1 31.43 5.63 4 8 2 13.60 3.71 4 8 2 11.03 3.92 4 8 3 63.50 7.63 4 8 4 52.84 5.87 4 8 4 37.67 4.77 4 8 5 40.98 4.56 4 9 -3 31.56 3.77 4 9 -2 9.38 2.64 4 9 -1 36.62 4.40 4 9 -1 32.42 4.52 4 9 -1 27.52 4.13 4 9 0 34.56 4.76 4 9 0 33.13 3.99 4 9 0 28.14 4.57 4 9 1 26.46 4.23 4 9 2 -1.89 2.08 4 9 3 0.24 1.70 -5 -8 2 12.61 2.73 5 -8 -2 9.31 2.53 5 -8 -1 10.92 2.79 -5 -8 0 117.96 9.64 5 -8 0 115.95 9.15 -5 -8 -1 39.27 4.64 -5 -8 -1 27.72 4.22 5 -8 1 34.16 4.04 -5 -8 -2 5.63 1.99 5 -7 -4 6.61 3.06 5 -7 -3 85.72 8.40 5 -7 -3 77.76 8.60 5 -7 -2 50.01 6.64 5 -7 -2 49.67 6.86 5 -7 -1 -2.79 3.69 5 -7 -1 -2.60 3.13 5 -7 0 33.49 5.99 -5 -7 -1 23.90 4.79 5 -7 1 26.86 5.24 5 -7 2 12.18 3.85 -5 -7 -2 10.60 3.36 5 -7 3 26.99 4.70 -5 -7 -3 34.32 4.59 -5 -7 -3 27.35 4.50 -5 -7 -4 6.63 2.41 -5 -7 -4 -0.59 1.77 5 -6 -5 0.47 1.60 5 -6 -5 4.24 3.19 5 -6 -4 -1.47 2.06 5 -6 -4 4.33 3.59 5 -6 -4 5.84 3.78 5 -6 -3 108.29 10.87 5 -6 -3 101.28 11.68 5 -6 -2 80.54 9.44 5 -6 -2 68.88 9.49 5 -6 -1 19.35 5.95 5 -6 -1 11.66 4.51 5 -6 0 39.44 7.24 5 -6 1 78.51 9.43 5 -6 1 54.71 8.64 -5 -6 -1 70.74 9.09 -5 -6 -2 2.00 3.00 -5 -6 -2 7.08 4.06 5 -6 3 33.46 6.36 -5 -6 -3 30.34 5.34 -5 -6 -3 40.80 6.13 -5 -6 -3 37.13 6.57 5 -6 4 6.88 3.62 -5 -6 -4 6.44 2.73 -5 -6 -4 7.97 3.33 -5 -6 -4 7.01 3.63 -5 -6 -5 13.73 3.09 5 -5 -6 22.66 3.82 5 -5 -6 22.15 3.68 5 -5 -5 9.35 3.01 5 -5 -5 7.49 4.50 5 -5 -4 39.91 5.86 5 -5 -4 36.05 7.36 5 -5 -3 8.52 3.30 5 -5 -3 -0.71 4.63 5 -5 -2 21.51 4.82 5 -5 -2 23.41 6.31 5 -5 -1 54.70 8.54 5 -5 0 8.22 4.19 -5 -5 0 6.42 3.62 5 -5 1 68.28 9.48 -5 -5 -1 62.62 9.47 5 -5 2 40.68 7.46 -5 -5 -2 49.64 8.64 5 -5 3 23.96 5.94 -5 -5 -3 29.95 5.31 -5 -5 -3 33.49 7.23 5 -5 4 8.37 4.54 -5 -5 -4 12.74 3.42 -5 -5 -4 10.48 4.32 -5 -5 -4 6.89 4.64 5 -5 5 37.04 6.11 -5 -5 -5 26.53 4.96 -5 -5 -5 33.85 5.48 5 -5 6 22.65 4.28 -5 -5 -6 28.35 3.92 -5 -5 -6 30.45 4.16 -5 -5 -6 27.79 4.09 5 -4 -7 14.42 2.76 5 -4 -7 6.43 2.48 5 -4 -6 42.81 5.92 5 -4 -5 15.46 4.31 5 -4 -5 10.37 5.26 5 -4 -4 22.07 3.59 5 -4 -4 20.68 5.00 5 -4 -4 16.92 5.43 5 -4 -4 16.74 6.13 5 -4 -3 20.94 4.00 5 -4 -3 28.60 5.64 5 -4 -3 28.80 6.84 5 -4 -3 21.01 6.70 5 -4 -2 120.26 11.77 5 -4 -2 108.86 12.92 5 -4 -2 119.91 11.20 5 -4 -2 105.25 12.97 5 -4 -1 143.45 13.03 5 -4 -1 147.96 14.80 5 -4 0 26.73 9.13 5 -4 0 22.72 5.65 -5 -4 0 43.47 11.33 5 -4 0 26.98 4.69 5 -4 0 17.27 4.94 -5 -4 0 17.80 5.73 5 -4 1 57.42 12.11 5 -4 1 26.26 6.66 -5 -4 -1 55.73 12.95 5 -4 1 37.85 5.30 -5 -4 -1 38.99 8.07 -5 -4 -1 39.22 7.29 -5 -4 -2 2.18 4.37 5 -4 2 -0.73 3.95 5 -4 2 1.66 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4 96.71 8.31 5 4 4 95.45 8.42 5 4 4 98.48 11.36 5 4 5 43.35 6.89 5 4 6 9.37 3.57 -5 4 -7 12.73 3.06 5 4 7 15.33 2.68 5 5 -6 23.02 3.25 5 5 -6 23.57 2.92 5 5 -6 23.53 3.29 5 5 -5 6.34 2.27 5 5 -5 10.40 2.69 5 5 -5 9.43 2.55 5 5 -5 7.11 2.92 5 5 -4 31.41 4.26 5 5 -4 45.53 5.85 5 5 -4 41.01 5.24 5 5 -4 35.62 5.07 5 5 -3 1.41 2.15 5 5 -3 -0.51 2.81 5 5 -3 2.01 2.12 5 5 -2 28.56 5.81 5 5 -2 25.75 5.56 5 5 -2 26.20 4.59 5 5 -1 75.19 7.66 5 5 -1 63.53 7.65 5 5 0 5.58 4.21 5 5 0 10.47 4.35 5 5 0 6.24 2.64 5 5 0 5.26 3.39 5 5 1 83.26 9.79 5 5 1 80.79 10.18 5 5 1 73.86 7.03 5 5 1 71.65 9.09 5 5 2 58.01 8.04 5 5 2 45.49 7.39 5 5 3 27.63 4.42 5 5 3 29.13 5.41 5 5 3 28.76 5.77 -5 5 -4 7.91 3.54 5 5 4 7.42 2.24 5 5 4 9.67 3.07 -5 5 -5 26.53 4.78 5 5 5 39.42 5.95 -5 5 -6 15.06 3.29 5 5 6 27.84 4.36 5 6 -5 -0.21 1.28 5 6 -5 1.34 1.30 5 6 -5 0.81 1.40 5 6 -4 1.01 2.17 5 6 -4 2.48 1.64 5 6 -4 2.24 2.12 5 6 -3 104.53 8.84 5 6 -3 111.82 10.32 5 6 -3 110.05 8.90 5 6 -2 76.17 8.52 5 6 -2 68.01 6.60 5 6 -1 22.70 5.27 5 6 -1 16.93 5.01 5 6 0 37.60 6.15 5 6 0 32.17 4.34 5 6 1 69.61 8.35 5 6 1 76.21 9.31 5 6 1 60.11 7.45 5 6 2 2.13 3.26 5 6 2 2.67 2.93 5 6 3 29.64 4.17 5 6 3 39.22 5.68 5 6 3 25.22 4.87 5 6 4 8.18 2.50 5 6 4 7.01 3.03 5 6 5 12.99 3.39 5 7 -4 11.69 2.50 5 7 -4 14.64 2.35 5 7 -3 57.16 5.33 5 7 -3 76.01 6.17 5 7 -2 44.72 5.75 5 7 -1 0.79 2.43 5 7 -1 1.64 2.42 5 7 -1 1.18 1.58 5 7 0 45.11 5.88 5 7 0 37.35 3.98 5 7 1 18.43 4.28 5 7 2 10.26 3.06 5 7 3 19.61 2.84 5 7 3 28.76 4.15 5 7 3 23.67 3.60 5 7 4 2.74 1.62 5 8 -2 7.39 1.62 5 8 -2 20.38 2.71 5 8 -1 8.30 1.92 5 8 -1 18.24 2.79 5 8 0 89.40 7.89 5 8 1 26.59 3.44 5 8 1 42.39 4.47 5 8 2 8.85 2.06 6 -6 -2 1.98 1.92 -6 -6 1 6.01 2.05 -6 -6 0 17.82 2.66 -6 -6 -1 28.78 3.82 6 -5 -3 12.20 3.13 6 -5 -2 57.16 6.57 6 -5 -1 180.67 14.16 -6 -5 0 15.51 3.26 6 -5 0 18.91 4.43 -6 -5 -1 35.05 4.27 6 -5 1 45.24 6.01 -6 -5 -2 1.76 1.77 6 -5 2 2.53 2.72 6 -4 -3 5.44 3.14 6 -4 -2 26.04 4.93 6 -4 -1 3.62 3.42 6 -4 0 178.33 14.96 6 -4 1 75.57 8.65 -6 -4 -2 17.55 3.37 -6 -4 -3 59.64 5.61 -6 -4 -4 4.48 1.94 -6 -4 -5 8.33 1.96 6 -3 -3 6.52 3.30 6 -3 -2 114.26 11.21 6 -3 -2 145.84 11.39 6 -3 -1 78.69 9.03 6 -3 -1 89.29 8.55 6 -3 0 25.24 5.28 6 -3 0 21.83 4.15 6 -3 1 11.26 3.05 -6 -3 -2 16.39 3.30 6 -3 2 17.76 3.24 -6 -3 -2 25.44 5.18 -6 -3 -3 6.27 3.82 -6 -3 -4 3.53 2.22 -6 -3 -5 8.60 2.42 6 -2 -5 19.50 2.97 6 -2 -4 56.06 5.85 6 -2 -3 18.18 3.70 6 -2 -3 15.89 3.13 6 -2 -2 48.55 5.86 6 -2 -2 51.15 6.39 6 -2 -2 56.41 6.20 6 -2 -2 48.83 6.35 6 -2 -1 81.12 8.24 6 -2 -1 66.54 8.19 6 -2 -1 93.72 8.93 6 -2 0 89.52 8.47 6 -2 0 86.87 8.42 6 -2 0 75.77 8.92 6 -2 0 87.65 9.03 6 -2 1 5.74 2.96 6 -2 1 3.03 2.10 6 -2 1 4.96 2.81 -6 -2 -1 -1.66 3.81 6 -2 2 25.16 4.26 6 -2 2 19.52 3.80 6 -2 2 26.62 4.23 -6 -2 -2 26.51 5.89 -6 -2 -3 1.46 3.08 6 -2 3 -0.57 1.73 6 -2 3 3.28 2.25 -6 -2 -3 -1.20 4.08 -6 -2 -4 1.40 2.69 -6 -2 -4 6.88 2.41 6 -2 4 8.58 2.22 -6 -2 -4 4.85 3.57 -6 -2 -5 3.81 2.46 6 -1 -6 21.14 2.75 6 -1 -5 12.59 2.74 6 -1 -4 45.98 5.79 6 -1 -4 51.92 5.88 6 -1 -4 50.98 5.36 6 -1 -3 23.67 3.77 6 -1 -3 22.35 4.43 6 -1 -3 25.63 4.10 6 -1 -3 21.29 4.24 6 -1 -2 22.80 4.19 6 -1 -2 25.50 4.80 6 -1 -2 23.43 4.20 6 -1 -1 4.81 3.08 6 -1 -1 3.45 2.85 6 -1 -1 2.37 3.00 6 -1 0 168.87 13.62 6 -1 0 172.39 13.85 6 -1 0 172.58 14.50 6 -1 1 337.22 22.66 6 -1 1 345.73 22.63 6 -1 1 326.07 23.46 -6 -1 -1 287.47 24.64 6 -1 2 115.10 10.23 6 -1 2 126.61 9.94 6 -1 2 143.61 11.33 6 -1 2 107.74 10.76 -6 -1 -2 120.82 13.25 -6 -1 -3 -0.57 3.19 6 -1 3 2.23 2.04 6 -1 3 1.44 2.02 6 -1 3 1.86 2.32 -6 -1 -3 7.51 4.86 -6 -1 -4 5.97 3.92 -6 -1 -4 8.54 3.18 6 -1 4 5.17 2.13 6 -1 4 4.21 2.28 -6 -1 -4 11.17 4.49 -6 -1 -5 31.83 4.16 6 0 -6 2.46 1.57 6 0 -5 2.07 2.05 6 0 -5 0.22 1.33 6 0 -4 8.04 2.93 6 0 -4 8.51 2.61 6 0 -4 8.80 2.58 6 0 -3 14.89 3.26 6 0 -3 15.46 4.11 6 0 -3 16.96 3.61 6 0 -3 20.32 3.90 6 0 -2 24.71 4.23 6 0 -2 19.60 4.21 6 0 -2 17.58 4.21 6 0 -2 23.36 4.52 6 0 -1 -0.46 2.71 6 0 0 27.88 4.98 6 0 0 35.50 5.35 6 0 0 44.09 5.94 6 0 0 35.61 5.77 6 0 1 15.00 3.96 6 0 1 17.27 3.79 6 0 1 12.96 3.60 -6 0 -2 4.15 3.74 6 0 2 2.09 2.37 6 0 2 2.63 1.96 6 0 2 7.38 2.99 6 0 2 2.33 3.51 -6 0 -3 3.72 3.61 -6 0 -3 -0.54 3.54 6 0 3 1.70 1.92 6 0 3 4.61 2.47 6 0 3 4.55 3.47 -6 0 -3 -1.46 5.01 -6 0 -4 1.17 3.76 -6 0 -4 3.10 3.21 -6 0 -4 -0.28 2.14 6 0 4 3.71 2.07 -6 0 -4 3.94 4.33 6 0 5 217.35 13.75 6 0 5 166.03 12.40 -6 0 -5 197.12 16.31 -6 0 -6 5.88 2.08 6 1 -6 17.54 2.56 6 1 -6 10.09 1.74 6 1 -5 12.56 2.71 6 1 -5 8.79 1.99 6 1 -5 9.63 2.37 6 1 -4 52.15 6.01 6 1 -4 45.69 5.53 6 1 -4 59.00 5.99 6 1 -3 22.88 3.72 6 1 -3 28.64 4.74 6 1 -3 25.46 4.41 6 1 -3 27.24 4.21 6 1 -3 23.65 3.94 6 1 -2 24.48 4.22 6 1 -2 31.10 4.90 6 1 -2 24.27 4.54 6 1 -2 24.82 4.27 6 1 -2 17.99 4.00 6 1 -1 1.40 2.61 6 1 -1 1.31 2.59 6 1 -1 1.09 1.95 6 1 -1 6.46 3.00 6 1 0 186.09 14.10 6 1 0 166.44 14.24 6 1 0 165.42 13.92 6 1 1 325.34 23.09 6 1 1 329.75 23.41 6 1 1 349.69 23.85 6 1 1 360.77 25.90 6 1 2 123.24 10.56 6 1 2 114.72 10.42 6 1 2 142.17 11.36 6 1 2 151.51 13.46 -6 1 -3 5.18 3.75 6 1 3 3.02 2.10 6 1 3 5.09 2.50 6 1 3 3.15 3.52 -6 1 -4 6.50 3.93 6 1 4 9.56 2.69 6 1 4 8.01 3.31 -6 1 -4 9.19 4.86 6 1 5 26.38 3.96 6 2 -6 29.59 3.00 6 2 -5 19.92 3.14 6 2 -5 20.28 3.11 6 2 -4 50.36 5.52 6 2 -4 52.85 5.44 6 2 -3 15.89 3.04 6 2 -3 14.95 3.29 6 2 -3 16.92 3.56 6 2 -3 16.10 3.42 6 2 -3 12.38 2.76 6 2 -2 53.65 5.96 6 2 -2 49.15 6.02 6 2 -2 42.49 5.62 6 2 -2 45.25 5.85 6 2 -1 79.54 8.52 6 2 -1 79.93 8.12 6 2 -1 72.45 7.31 6 2 -1 64.63 7.64 6 2 0 89.69 8.55 6 2 0 81.57 8.93 6 2 0 83.34 8.66 6 2 0 75.95 7.49 6 2 0 103.13 10.65 6 2 1 2.58 2.50 6 2 1 5.40 2.62 6 2 1 0.40 2.29 6 2 2 18.19 3.75 6 2 2 21.91 3.86 6 2 2 27.23 4.12 6 2 2 17.76 5.33 6 2 3 2.54 1.79 6 2 3 2.15 1.58 6 2 3 3.12 2.17 6 2 3 -3.07 3.69 -6 2 -4 11.58 4.11 6 2 4 7.22 2.32 6 2 4 6.67 3.20 6 2 5 2.84 2.17 6 3 -5 45.84 4.40 6 3 -4 4.03 1.82 6 3 -4 7.56 2.30 6 3 -4 5.90 2.17 6 3 -3 8.13 2.27 6 3 -3 2.87 2.16 6 3 -3 6.26 2.55 6 3 -3 6.33 2.43 6 3 -2 149.27 11.13 6 3 -2 143.40 11.39 6 3 -2 145.23 11.08 6 3 -2 115.64 10.29 6 3 -1 92.37 8.19 6 3 -1 75.68 7.28 6 3 -1 69.40 7.54 6 3 0 19.95 3.82 6 3 0 22.88 4.11 6 3 0 17.22 3.16 6 3 0 23.19 5.02 6 3 1 9.56 2.94 6 3 1 9.09 3.04 6 3 1 17.39 4.60 6 3 2 21.27 3.70 6 3 3 15.74 2.78 6 3 3 10.19 2.32 6 3 3 12.55 4.36 6 3 4 0.76 2.66 6 3 5 6.35 2.24 6 4 -5 23.33 2.54 6 4 -5 21.77 2.57 6 4 -4 7.29 1.93 6 4 -4 6.75 1.99 6 4 -3 4.91 1.71 6 4 -3 5.07 2.06 6 4 -3 6.26 2.21 6 4 -3 9.24 2.24 6 4 -2 36.41 4.32 6 4 -2 28.43 4.39 6 4 -2 30.42 4.18 6 4 -2 28.72 4.00 6 4 -1 2.04 1.88 6 4 -1 2.28 1.76 6 4 -1 3.06 1.84 6 4 0 178.06 13.48 6 4 0 197.48 13.25 6 4 0 170.15 12.31 6 4 1 75.63 7.00 6 4 1 63.94 7.67 6 4 2 19.17 3.25 6 4 2 28.76 4.75 6 4 3 58.74 4.88 6 4 3 47.08 4.78 6 4 4 7.83 2.66 6 5 -4 18.31 2.24 6 5 -3 9.87 1.74 6 5 -3 11.96 2.06 6 5 -3 16.36 2.25 6 5 -3 18.07 2.50 6 5 -2 73.30 5.86 6 5 -2 59.13 5.86 6 5 -2 59.41 5.27 6 5 -2 59.53 5.44 6 5 -1 163.58 10.94 6 5 -1 159.73 11.09 6 5 0 18.38 3.24 6 5 1 43.06 4.70 6 5 1 43.43 4.96 6 5 2 1.13 1.33 6 5 2 -1.11 2.03 6 5 3 17.84 3.31 6 6 -1 7.76 1.83 6 6 -1 11.45 2.08 6 6 0 22.70 2.84 6 6 1 80.18 6.18 7 -1 -1 15.12 2.47 7 -1 0 5.06 1.78 7 -1 1 41.75 4.05 7 0 -2 -0.17 1.04 7 0 -1 5.16 1.58 7 0 0 1.02 1.37 7 0 0 2.63 1.24 7 0 0 0.81 1.42 7 0 1 3.20 1.53 7 0 2 121.77 8.46 7 1 -2 23.94 2.69 7 1 -2 30.50 3.21 7 1 -1 16.63 2.44 7 1 -1 17.41 2.56 7 1 0 3.90 1.54 7 1 0 3.94 1.50 7 1 1 48.95 4.07 7 1 1 35.95 4.07 7 1 2 24.09 2.80 7 2 -1 7.49 1.56 7 2 -1 4.41 1.44 7 2 0 6.14 1.48 7 2 0 5.02 1.37 7 2 0 6.15 1.60 7 2 1 11.69 1.79 0 0 0 0.00 0.00 TITL FASAC13 in P2(1) REM P2(1) (#4 in standard setting) CELL 1.54184 5.680289 9.279777 9.309164 90.0000 90.7387 90.0000 ZERR 2.00 0.000156 0.000303 0.000303 0.0000 0.0028 0.0000 LATT -1 SYMM -x, y+1/2,-z SFAC C H N O UNIT 22.00 28.00 2.00 2.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 82585 _olex2_submission_original_sample_id fasac13 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.041 _oxdiff_exptl_absorpt_empirical_full_min 0.541