# Electronic Supplementary Material (ESI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2019 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_compound3 _audit_block_doi 10.5517/ccdc.csd.cc238tjr _database_code_depnum_ccdc_archive 'CCDC 1944894' loop_ _audit_author_name _audit_author_address 'junhan ma' ;Hangzhou normal university China ; _audit_update_record ; 2019-08-02 deposited with the CCDC. 2019-08-19 downloaded from the CCDC. ; _audit_creation_date 2019-07-18 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number 2014/7 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C16 H15 N O2' _chemical_formula_sum 'C16 H15 N O2' _chemical_formula_weight 253.29 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.156(3) _cell_length_b 10.264(4) _cell_length_c 16.438(6) _cell_angle_alpha 90 _cell_angle_beta 96.319(8) _cell_angle_gamma 90 _cell_volume 1367.8(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2979 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 27.386 _cell_measurement_theta_min 2.493 _shelx_estimated_absorpt_T_max 0.989 _shelx_estimated_absorpt_T_min 0.983 _exptl_absorpt_coefficient_mu 0.081 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.9047 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0505 before and 0.0392 after correction. The Ratio of minimum to maximum transmission is 0.9047. The \l/2 correction factor is 0.00150.' _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.230 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 536 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0254 _diffrn_reflns_av_unetI/netI 0.0325 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.817 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 11253 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.817 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 33.591 _diffrn_reflns_theta_min 2.343 _diffrn_ambient_temperature 296.15 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.817 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2506 _reflns_number_total 4414 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _refine_diff_density_max 0.135 _refine_diff_density_min -0.167 _refine_diff_density_rms 0.030 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 174 _refine_ls_number_reflns 4414 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1011 _refine_ls_R_factor_gt 0.0531 _refine_ls_restrained_S_all 1.009 _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^)+(0.0578P)^2^+0.1949P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1246 _refine_ls_wR_factor_ref 0.1509 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14) 2.b Idealised Me refined as rotating group: C15(H15A,H15B,H15C), C16(H16A,H16B,H16C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.69263(14) 0.62794(12) 0.27305(6) 0.0724(3) Uani 1 1 d . . . . . O2 O 0.8751(2) 0.53397(19) 0.20010(8) 0.1241(6) Uani 1 1 d . . . . . N1 N 0.46380(15) 0.58561(13) 0.35004(7) 0.0637(3) Uani 1 1 d . . . . . C1 C 0.63593(16) 0.61634(14) 0.35618(7) 0.0531(3) Uani 1 1 d . . . . . C2 C 0.74350(16) 0.50679(13) 0.39347(8) 0.0492(3) Uani 1 1 d . . . . . C3 C 0.84494(18) 0.46260(16) 0.33782(9) 0.0610(4) Uani 1 1 d . . . . . C4 C 0.8125(2) 0.5398(2) 0.26251(10) 0.0775(5) Uani 1 1 d . . . . . C5 C 0.75145(18) 0.45180(14) 0.47058(8) 0.0560(3) Uani 1 1 d . . . . . H5 H 0.6846 0.4815 0.5090 0.067 Uiso 1 1 calc R . . . . C6 C 0.8620(2) 0.35128(16) 0.48859(11) 0.0721(5) Uani 1 1 d . . . . . H6 H 0.8694 0.3131 0.5402 0.087 Uiso 1 1 calc R . . . . C7 C 0.9615(2) 0.30592(17) 0.43237(14) 0.0810(5) Uani 1 1 d . . . . . H7 H 1.0338 0.2374 0.4462 0.097 Uiso 1 1 calc R . . . . C8 C 0.9549(2) 0.36086(18) 0.35627(13) 0.0769(5) Uani 1 1 d . . . . . H8 H 1.0220 0.3309 0.3180 0.092 Uiso 1 1 calc R . . . . C9 C 0.67508(16) 0.74378(14) 0.40119(8) 0.0515(3) Uani 1 1 d . . . . . C10 C 0.78555(19) 0.83420(16) 0.37601(9) 0.0646(4) Uani 1 1 d . . . . . H10 H 0.8353 0.8195 0.3286 0.077 Uiso 1 1 calc R . . . . C11 C 0.8219(2) 0.94658(17) 0.42147(12) 0.0775(5) Uani 1 1 d . . . . . H11 H 0.8943 1.0076 0.4036 0.093 Uiso 1 1 calc R . . . . C12 C 0.7528(2) 0.96832(17) 0.49174(13) 0.0794(5) Uani 1 1 d . . . . . H12 H 0.7785 1.0437 0.5219 0.095 Uiso 1 1 calc R . . . . C13 C 0.6451(2) 0.87936(17) 0.51828(12) 0.0737(5) Uani 1 1 d . . . . . H13 H 0.5985 0.8939 0.5666 0.088 Uiso 1 1 calc R . . . . C14 C 0.60606(18) 0.76791(15) 0.47296(10) 0.0619(4) Uani 1 1 d . . . . . H14 H 0.5322 0.7082 0.4910 0.074 Uiso 1 1 calc R . . . . C15 C 0.3581(2) 0.6869(2) 0.30832(13) 0.0976(7) Uani 1 1 d . . . . . H15A H 0.3854 0.7699 0.3330 0.146 Uiso 1 1 calc GR . . . . H15B H 0.2446 0.6671 0.3132 0.146 Uiso 1 1 calc GR . . . . H15C H 0.3754 0.6896 0.2515 0.146 Uiso 1 1 calc GR . . . . C16 C 0.4217(2) 0.4566(2) 0.31559(12) 0.0879(6) Uani 1 1 d . . . . . H16A H 0.4447 0.4539 0.2596 0.132 Uiso 1 1 calc GR . . . . H16B H 0.3065 0.4398 0.3182 0.132 Uiso 1 1 calc GR . . . . H16C H 0.4861 0.3914 0.3465 0.132 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 0.0730(7) 0.1025(9) 0.0420(5) 0.0111(5) 0.0083(5) -0.0064(7) O2 0.1239(13) 0.1920(18) 0.0647(8) -0.0043(9) 0.0470(8) 0.0047(12) N1 0.0474(6) 0.0829(9) 0.0592(7) -0.0043(6) -0.0012(5) -0.0106(6) C1 0.0481(7) 0.0711(9) 0.0404(6) 0.0057(6) 0.0061(5) -0.0073(6) C2 0.0455(7) 0.0548(7) 0.0471(6) -0.0045(5) 0.0050(5) -0.0123(6) C3 0.0511(8) 0.0749(10) 0.0582(8) -0.0127(7) 0.0114(6) -0.0110(7) C4 0.0698(11) 0.1123(15) 0.0533(9) -0.0088(9) 0.0193(8) -0.0084(10) C5 0.0595(8) 0.0544(8) 0.0538(7) 0.0031(6) 0.0050(6) -0.0130(7) C6 0.0746(11) 0.0560(9) 0.0819(11) 0.0130(8) -0.0083(9) -0.0137(8) C7 0.0651(10) 0.0582(10) 0.1160(15) -0.0048(10) -0.0069(10) -0.0013(8) C8 0.0537(9) 0.0789(11) 0.0993(13) -0.0255(10) 0.0141(8) -0.0036(8) C9 0.0430(7) 0.0564(8) 0.0536(7) 0.0115(6) -0.0008(5) -0.0013(6) C10 0.0563(8) 0.0732(10) 0.0624(8) 0.0223(7) -0.0018(7) -0.0077(7) C11 0.0702(10) 0.0604(10) 0.0973(13) 0.0211(9) -0.0109(10) -0.0172(8) C12 0.0689(11) 0.0526(9) 0.1124(15) -0.0050(9) -0.0093(10) 0.0010(8) C13 0.0618(10) 0.0689(10) 0.0906(12) -0.0150(9) 0.0097(8) 0.0051(8) C14 0.0509(8) 0.0611(9) 0.0747(9) -0.0030(7) 0.0115(7) -0.0052(7) C15 0.0569(10) 0.1305(18) 0.0999(14) 0.0126(12) -0.0166(9) 0.0055(11) C16 0.0658(11) 0.1116(15) 0.0843(12) -0.0298(11) -0.0008(9) -0.0281(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.4948(16) . ? O1 C4 1.357(2) . ? O2 C4 1.197(2) . ? N1 C1 1.4316(18) . ? N1 C15 1.471(2) . ? N1 C16 1.466(2) . ? C1 C2 1.514(2) . ? C1 C9 1.519(2) . ? C2 C3 1.376(2) . ? C2 C5 1.3826(19) . ? C3 C4 1.469(2) . ? C3 C8 1.388(2) . ? C5 H5 0.9300 . ? C5 C6 1.381(2) . ? C6 H6 0.9300 . ? C6 C7 1.377(3) . ? C7 H7 0.9300 . ? C7 C8 1.368(3) . ? C8 H8 0.9300 . ? C9 C10 1.388(2) . ? C9 C14 1.384(2) . ? C10 H10 0.9300 . ? C10 C11 1.389(2) . ? C11 H11 0.9300 . ? C11 C12 1.359(3) . ? C12 H12 0.9300 . ? C12 C13 1.371(3) . ? C13 H13 0.9300 . ? C13 C14 1.383(2) . ? C14 H14 0.9300 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 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 C4 O1 C1 111.29(11) . . ? C1 N1 C15 113.40(14) . . ? C1 N1 C16 114.37(13) . . ? C16 N1 C15 110.97(14) . . ? O1 C1 C2 101.86(11) . . ? O1 C1 C9 107.88(11) . . ? N1 C1 O1 110.65(10) . . ? N1 C1 C2 112.65(12) . . ? N1 C1 C9 112.08(12) . . ? C2 C1 C9 111.16(11) . . ? C3 C2 C1 109.86(12) . . ? C3 C2 C5 120.26(14) . . ? C5 C2 C1 129.87(13) . . ? C2 C3 C4 108.47(15) . . ? C2 C3 C8 121.60(16) . . ? C8 C3 C4 129.93(16) . . ? O1 C4 C3 108.51(13) . . ? O2 C4 O1 121.60(19) . . ? O2 C4 C3 129.9(2) . . ? C2 C5 H5 121.1 . . ? C6 C5 C2 117.73(15) . . ? C6 C5 H5 121.1 . . ? C5 C6 H6 119.1 . . ? C7 C6 C5 121.89(17) . . ? C7 C6 H6 119.1 . . ? C6 C7 H7 119.7 . . ? C8 C7 C6 120.51(17) . . ? C8 C7 H7 119.7 . . ? C3 C8 H8 121.0 . . ? C7 C8 C3 118.00(17) . . ? C7 C8 H8 121.0 . . ? C10 C9 C1 122.61(13) . . ? C14 C9 C1 119.06(12) . . ? C14 C9 C10 118.21(14) . . ? C9 C10 H10 119.9 . . ? C9 C10 C11 120.14(16) . . ? C11 C10 H10 119.9 . . ? C10 C11 H11 119.7 . . ? C12 C11 C10 120.66(16) . . ? C12 C11 H11 119.7 . . ? C11 C12 H12 119.9 . . ? C11 C12 C13 120.10(17) . . ? C13 C12 H12 119.9 . . ? C12 C13 H13 120.1 . . ? C12 C13 C14 119.82(18) . . ? C14 C13 H13 120.1 . . ? C9 C14 H14 119.5 . . ? C13 C14 C9 121.05(15) . . ? C13 C14 H14 119.5 . . ? N1 C15 H15A 109.5 . . ? N1 C15 H15B 109.5 . . ? N1 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? N1 C16 H16A 109.5 . . ? N1 C16 H16B 109.5 . . ? N1 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? _shelx_res_file ; compound3.res created by SHELXL-2014/7 TITL compound3_a.res in P2(1)/c REM Old TITL 180410a_0m in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.215, Rweak 0.014, Alpha 0.035, Orientation as input REM Formula found by SHELXT: C14 N3 O2 CELL 0.71073 8.1565 10.2641 16.4379 90 96.319 90 ZERR 4 0.0031 0.0039 0.006 0 0.008 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O UNIT 64 60 4 8 L.S. 30 PLAN 5 0 0 SIZE 0.14 0.16 0.21 TEMP 23 BOND $H list 4 fmap 2 ACTA REM REM REM WGHT 0.057800 0.194900 FVAR 0.86320 O1 4 0.692626 0.627941 0.273047 11.00000 0.07303 0.10255 = 0.04200 0.01112 0.00829 -0.00636 O2 4 0.875103 0.533967 0.200103 11.00000 0.12391 0.19196 = 0.06471 -0.00433 0.04698 0.00472 N1 3 0.463804 0.585612 0.350035 11.00000 0.04744 0.08287 = 0.05915 -0.00434 -0.00117 -0.01061 C1 1 0.635934 0.616336 0.356177 11.00000 0.04808 0.07110 = 0.04041 0.00573 0.00614 -0.00727 C2 1 0.743499 0.506787 0.393468 11.00000 0.04554 0.05482 = 0.04712 -0.00445 0.00503 -0.01232 C3 1 0.844936 0.462605 0.337823 11.00000 0.05110 0.07494 = 0.05817 -0.01272 0.01137 -0.01104 C4 1 0.812472 0.539764 0.262511 11.00000 0.06978 0.11226 = 0.05327 -0.00883 0.01928 -0.00840 C5 1 0.751452 0.451801 0.470585 11.00000 0.05948 0.05439 = 0.05384 0.00306 0.00495 -0.01295 AFIX 43 H5 2 0.684634 0.481514 0.509016 11.00000 -1.20000 AFIX 0 C6 1 0.861968 0.351282 0.488590 11.00000 0.07459 0.05603 = 0.08187 0.01296 -0.00827 -0.01371 AFIX 43 H6 2 0.869393 0.313123 0.540179 11.00000 -1.20000 AFIX 0 C7 1 0.961496 0.305916 0.432367 11.00000 0.06509 0.05820 = 0.11601 -0.00482 -0.00694 -0.00135 AFIX 43 H7 2 1.033788 0.237381 0.446234 11.00000 -1.20000 AFIX 0 C8 1 0.954885 0.360856 0.356269 11.00000 0.05367 0.07891 = 0.09931 -0.02545 0.01410 -0.00360 AFIX 43 H8 2 1.022027 0.330946 0.318036 11.00000 -1.20000 AFIX 0 C9 1 0.675082 0.743775 0.401192 11.00000 0.04299 0.05645 = 0.05358 0.01150 -0.00081 -0.00127 C10 1 0.785555 0.834201 0.376006 11.00000 0.05627 0.07322 = 0.06236 0.02235 -0.00184 -0.00772 AFIX 43 H10 2 0.835319 0.819487 0.328583 11.00000 -1.20000 AFIX 0 C11 1 0.821919 0.946580 0.421470 11.00000 0.07021 0.06037 = 0.09734 0.02114 -0.01093 -0.01718 AFIX 43 H11 2 0.894343 1.007572 0.403637 11.00000 -1.20000 AFIX 0 C12 1 0.752759 0.968323 0.491739 11.00000 0.06886 0.05262 = 0.11237 -0.00497 -0.00935 0.00105 AFIX 43 H12 2 0.778472 1.043682 0.521881 11.00000 -1.20000 AFIX 0 C13 1 0.645140 0.879362 0.518281 11.00000 0.06185 0.06893 = 0.09063 -0.01500 0.00969 0.00506 AFIX 43 H13 2 0.598532 0.893907 0.566628 11.00000 -1.20000 AFIX 0 C14 1 0.606058 0.767907 0.472962 11.00000 0.05094 0.06111 = 0.07468 -0.00298 0.01148 -0.00521 AFIX 43 H14 2 0.532236 0.708229 0.490993 11.00000 -1.20000 AFIX 0 C15 1 0.358108 0.686872 0.308323 11.00000 0.05687 0.13046 = 0.09995 0.01260 -0.01659 0.00549 AFIX 137 H15A 2 0.385430 0.769928 0.333043 11.00000 -1.50000 H15B 2 0.244556 0.667127 0.313191 11.00000 -1.50000 H15C 2 0.375352 0.689650 0.251512 11.00000 -1.50000 AFIX 0 C16 1 0.421657 0.456557 0.315595 11.00000 0.06581 0.11160 = 0.08432 -0.02976 -0.00084 -0.02813 AFIX 137 H16A 2 0.444728 0.453914 0.259596 11.00000 -1.50000 H16B 2 0.306549 0.439824 0.318184 11.00000 -1.50000 H16C 2 0.486104 0.391448 0.346458 11.00000 -1.50000 AFIX 0 HKLF 4 REM compound3_a.res in P2(1)/c REM R1 = 0.0531 for 2506 Fo > 4sig(Fo) and 0.1011 for all 4414 data REM 174 parameters refined using 0 restraints END WGHT 0.0577 0.1943 REM Highest difference peak 0.135, deepest hole -0.167, 1-sigma level 0.030 Q1 1 0.6026 0.7719 0.4207 11.00000 0.05 0.13 Q2 1 0.8857 0.5585 0.1783 11.00000 0.05 0.12 Q3 1 0.6651 0.5497 0.2585 11.00000 0.05 0.12 Q4 1 0.6742 0.6304 0.3187 11.00000 0.05 0.11 Q5 1 0.2364 0.6248 0.3147 11.00000 0.05 0.11 ; _shelx_res_checksum 7262 _olex2_submission_special_instructions 'No special instructions were received'