# Electronic Supplementary Material (ESI) for RSC Advances. # This journal is © The Royal Society of Chemistry 2022 ####################################################################### # # 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_exp_11738 _database_code_depnum_ccdc_archive 'CCDC 2080924' loop_ _audit_author_name _audit_author_address 'bingwen zhang' 'Hebei Uniersity' _audit_update_record ; 2021-04-29 deposited with the CCDC. 2022-08-09 downloaded from the CCDC. ; _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 'C16 H30 O3' _chemical_formula_weight 270.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _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+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.42709(19) _cell_length_b 8.2638(2) _cell_length_c 30.7804(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1634.81(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3485 _cell_measurement_theta_min 6.8780 _cell_measurement_theta_max 70.9100 _exptl_crystal_description block _exptl_crystal_colour white _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.099 _exptl_crystal_F_000 600 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.110 _exptl_absorpt_coefficient_mu 0.580 _shelx_estimated_absorpt_T_min 0.928 _shelx_estimated_absorpt_T_max 0.939 _exptl_absorpt_correction_T_min 0.87293 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 5857 _diffrn_reflns_av_unetI/netI 0.0229 _diffrn_reflns_av_R_equivalents 0.0169 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 5.543 _diffrn_reflns_theta_max 67.227 _diffrn_reflns_theta_full 67.227 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_point_group_measured_fraction_full 0.994 _reflns_number_total 2921 _reflns_number_gt 2784 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.684 _reflns_Friedel_fraction_max 0.988 _reflns_Friedel_fraction_full 0.988 _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 1.171.40.53 (Rigaku OD, 2019)' _computing_cell_refinement 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)' _computing_structure_solution 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0641P)^2^+0.2502P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 1062 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.16(11) _chemical_absolute_configuration rm _refine_ls_number_reflns 2921 _refine_ls_number_parameters 180 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0444 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.1133 _refine_ls_wR_factor_gt 0.1116 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _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 0.6561(3) -0.1563(2) 0.09873(6) 0.0492(4) Uani 1 1 d . . . . . H1 H 0.532901 -0.158858 0.105584 0.074 Uiso 1 1 calc R U . . . O2 O 0.9339(3) 0.6404(2) 0.13606(8) 0.0667(6) Uani 1 1 d . . . . . H2 H 0.834883 0.683733 0.123927 0.100 Uiso 1 1 calc R U . . . O3 O 0.2895(4) 0.8119(4) 0.14105(8) 0.0862(8) Uani 1 1 d . . . . . H3 H 0.193321 0.747479 0.138458 0.129 Uiso 1 1 calc R U . . . C1 C 0.8744(4) 0.4822(3) 0.15058(9) 0.0468(6) Uani 1 1 d . . . . . H1A H 0.740725 0.490647 0.165713 0.056 Uiso 1 1 calc R U . . . C2 C 1.0384(5) 0.4338(3) 0.18307(9) 0.0559(7) Uani 1 1 d . . . . . H2A H 1.145616 0.507688 0.187352 0.067 Uiso 1 1 calc R U . . . C3 C 1.0485(5) 0.3002(3) 0.20610(8) 0.0524(6) Uani 1 1 d . . . . . C4 C 0.8867(5) 0.1687(4) 0.20338(8) 0.0585(7) Uani 1 1 d . . . . . H4A H 0.754718 0.212442 0.213143 0.070 Uiso 1 1 calc R U . . . H4B H 0.925235 0.082671 0.223267 0.070 Uiso 1 1 calc R U . . . C5 C 0.8563(5) 0.0954(3) 0.15802(7) 0.0467(6) Uani 1 1 d . . . . . H5A H 0.991516 0.072213 0.145472 0.056 Uiso 1 1 calc R U . . . H5B H 0.781778 -0.006169 0.160728 0.056 Uiso 1 1 calc R U . . . C6 C 0.7368(3) 0.2065(3) 0.12754(7) 0.0349(5) Uani 1 1 d . . . . . H6 H 0.622056 0.246803 0.145502 0.042 Uiso 1 1 calc R U . . . C7 C 0.6247(4) 0.1343(3) 0.08654(7) 0.0372(5) Uani 1 1 d . . . . . H7 H 0.478571 0.121973 0.094990 0.045 Uiso 1 1 calc R U . . . C8 C 0.6278(4) 0.2747(3) 0.05314(8) 0.0467(6) Uani 1 1 d . . . . . H8A H 0.726624 0.252441 0.030084 0.056 Uiso 1 1 calc R U . . . H8B H 0.491102 0.289520 0.040377 0.056 Uiso 1 1 calc R U . . . C9 C 0.6924(4) 0.4253(3) 0.07855(8) 0.0458(6) Uani 1 1 d . . . . . H9A H 0.573205 0.474355 0.092675 0.055 Uiso 1 1 calc R U . . . H9B H 0.756407 0.504453 0.059507 0.055 Uiso 1 1 calc R U . . . C10 C 0.8492(3) 0.3633(3) 0.11226(7) 0.0380(5) Uani 1 1 d . . . . . C11 C 1.2255(6) 0.2705(4) 0.23725(11) 0.0746(10) Uani 1 1 d . . . . . H11A H 1.318774 0.361185 0.236749 0.112 Uiso 1 1 calc R U . . . H11B H 1.299149 0.174453 0.228760 0.112 Uiso 1 1 calc R U . . . H11C H 1.171342 0.256784 0.266086 0.112 Uiso 1 1 calc R U . . . C12 C 0.6887(4) -0.0307(3) 0.06710(7) 0.0425(5) Uani 1 1 d . . . . . C13 C 0.5477(6) -0.0677(4) 0.02811(10) 0.0693(9) Uani 1 1 d . . . . . H13A H 0.571929 -0.176469 0.018418 0.104 Uiso 1 1 calc R U . . . H13B H 0.578140 0.006417 0.004949 0.104 Uiso 1 1 calc R U . . . H13C H 0.404671 -0.056091 0.036577 0.104 Uiso 1 1 calc R U . . . C14 C 0.9159(5) -0.0478(3) 0.05395(9) 0.0551(7) Uani 1 1 d . . . . . H14A H 1.003200 -0.024253 0.078453 0.083 Uiso 1 1 calc R U . . . H14B H 0.946296 0.026521 0.030840 0.083 Uiso 1 1 calc R U . . . H14C H 0.941412 -0.156426 0.044273 0.083 Uiso 1 1 calc R U . . . C15 C 1.0618(4) 0.3355(4) 0.09115(9) 0.0526(6) Uani 1 1 d . . . . . H15A H 1.122619 0.437895 0.083664 0.079 Uiso 1 1 calc R U . . . H15B H 1.044975 0.271460 0.065375 0.079 Uiso 1 1 calc R U . . . H15C H 1.151099 0.279799 0.111178 0.079 Uiso 1 1 calc R U . . . C16 C 0.3357(6) 0.8315(5) 0.18436(12) 0.0863(11) Uani 1 1 d . . . . . H16A H 0.419416 0.926681 0.188100 0.129 Uiso 1 1 calc R U . . . H16B H 0.410857 0.738656 0.194621 0.129 Uiso 1 1 calc R U . . . H16C H 0.209002 0.842793 0.200605 0.129 Uiso 1 1 calc R U . . . 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 0.0532(9) 0.0346(8) 0.0600(10) 0.0029(8) -0.0049(8) 0.0007(8) O2 0.0656(12) 0.0319(8) 0.1027(16) 0.0103(10) -0.0364(12) -0.0048(9) O3 0.0600(13) 0.124(2) 0.0747(14) 0.0177(15) -0.0041(11) -0.0283(14) C1 0.0510(13) 0.0302(10) 0.0591(15) -0.0008(10) -0.0113(12) 0.0012(10) C2 0.0641(16) 0.0393(13) 0.0643(16) -0.0073(12) -0.0213(14) -0.0014(12) C3 0.0680(16) 0.0465(13) 0.0427(12) -0.0087(11) -0.0159(12) 0.0078(13) C4 0.0773(19) 0.0615(16) 0.0367(12) 0.0075(12) -0.0097(12) -0.0071(14) C5 0.0651(15) 0.0352(11) 0.0398(12) 0.0070(9) -0.0131(12) -0.0056(11) C6 0.0400(11) 0.0319(10) 0.0327(10) -0.0006(9) -0.0001(9) 0.0006(9) C7 0.0383(10) 0.0368(11) 0.0367(11) 0.0023(9) -0.0054(9) 0.0038(9) C8 0.0568(14) 0.0422(12) 0.0411(12) 0.0067(10) -0.0140(11) 0.0051(11) C9 0.0513(14) 0.0346(11) 0.0515(13) 0.0104(10) -0.0088(11) 0.0032(10) C10 0.0382(10) 0.0332(10) 0.0426(12) 0.0069(9) -0.0037(9) 0.0019(10) C11 0.095(2) 0.0580(17) 0.0713(19) -0.0067(15) -0.0400(19) 0.0057(17) C12 0.0544(14) 0.0355(11) 0.0378(11) -0.0029(9) -0.0068(10) 0.0015(10) C13 0.093(2) 0.0565(17) 0.0582(16) -0.0144(14) -0.0284(17) 0.0029(17) C14 0.0673(17) 0.0495(14) 0.0484(14) -0.0065(12) 0.0104(13) 0.0120(13) C15 0.0458(12) 0.0572(16) 0.0547(14) 0.0103(12) 0.0038(11) -0.0019(12) C16 0.079(2) 0.094(3) 0.085(2) -0.006(2) -0.005(2) -0.025(2) _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 C12 1.438(3) . ? O2 C1 1.434(3) . ? O3 C16 1.375(4) . ? C1 C2 1.507(4) . ? C1 C10 1.543(3) . ? C2 C3 1.314(4) . ? C3 C4 1.506(4) . ? C3 C11 1.508(4) . ? C4 C5 1.535(3) . ? C5 C6 1.521(3) . ? C6 C10 1.556(3) . ? C6 C7 1.571(3) . ? C7 C12 1.545(3) . ? C7 C8 1.551(3) . ? C8 C9 1.527(3) . ? C9 C10 1.534(3) . ? C10 C15 1.530(3) . ? C12 C14 1.522(4) . ? C12 C13 1.535(4) . ? 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 O2 C1 C2 105.2(2) . . ? O2 C1 C10 111.7(2) . . ? C2 C1 C10 114.3(2) . . ? C3 C2 C1 128.0(3) . . ? C2 C3 C4 122.8(3) . . ? C2 C3 C11 121.2(3) . . ? C4 C3 C11 116.0(2) . . ? C3 C4 C5 115.0(2) . . ? C6 C5 C4 112.8(2) . . ? C5 C6 C10 117.04(19) . . ? C5 C6 C7 119.85(18) . . ? C10 C6 C7 106.64(17) . . ? C12 C7 C8 113.60(19) . . ? C12 C7 C6 121.63(19) . . ? C8 C7 C6 104.04(17) . . ? C9 C8 C7 105.86(18) . . ? C8 C9 C10 104.68(18) . . ? C15 C10 C9 110.45(19) . . ? C15 C10 C1 109.0(2) . . ? C9 C10 C1 111.93(19) . . ? C15 C10 C6 114.7(2) . . ? C9 C10 C6 100.20(18) . . ? C1 C10 C6 110.34(18) . . ? O1 C12 C14 104.6(2) . . ? O1 C12 C13 107.5(2) . . ? C14 C12 C13 109.9(2) . . ? O1 C12 C7 109.63(18) . . ? C14 C12 C7 116.1(2) . . ? C13 C12 C7 108.7(2) . . ? _refine_diff_density_max 0.193 _refine_diff_density_min -0.190 _refine_diff_density_rms 0.034 _shelx_res_file ; TITL exp_11738 in P2(1)2(1)2(1) exp_11738.res created by SHELXL-2018/3 at 22:05:49 on 16-Dec-2020 CELL 1.54184 6.427091 8.263799 30.780373 90.0000 90.0000 90.0000 ZERR 4.00 0.000192 0.000243 0.001103 0.0000 0.0000 0.0000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H O UNIT 64 120 12 OMIT -3.00 134.50 L.S. 10 ACTA BOND FMAP 2 PLAN 5 size 0.11 0.12 0.13 WGHT 0.064100 0.250200 FVAR 11.27181 MOLE 1 O1 3 0.656147 -0.156297 0.098730 11.00000 0.05316 0.03456 = 0.06001 0.00287 -0.00488 0.00067 AFIX 147 H1 2 0.532901 -0.158858 0.105584 11.00000 -1.50000 AFIX 0 O2 3 0.933879 0.640418 0.136059 11.00000 0.06563 0.03192 = 0.10267 0.01032 -0.03644 -0.00479 AFIX 147 H2 2 0.834883 0.683733 0.123927 11.00000 -1.50000 AFIX 0 O3 3 0.289545 0.811918 0.141051 11.00000 0.06000 0.12384 = 0.07475 0.01774 -0.00406 -0.02827 AFIX 147 H3 2 0.193321 0.747479 0.138458 11.00000 -1.50000 AFIX 0 C1 1 0.874434 0.482177 0.150580 11.00000 0.05099 0.03017 = 0.05912 -0.00077 -0.01132 0.00117 AFIX 13 H1A 2 0.740725 0.490647 0.165713 11.00000 -1.20000 AFIX 0 C2 1 1.038377 0.433835 0.183069 11.00000 0.06410 0.03928 = 0.06430 -0.00728 -0.02133 -0.00136 AFIX 43 H2A 2 1.145616 0.507688 0.187352 11.00000 -1.20000 AFIX 0 C3 1 1.048512 0.300197 0.206098 11.00000 0.06796 0.04651 = 0.04273 -0.00872 -0.01586 0.00785 C4 1 0.886727 0.168673 0.203384 11.00000 0.07727 0.06148 = 0.03674 0.00745 -0.00966 -0.00710 AFIX 23 H4A 2 0.754718 0.212442 0.213143 11.00000 -1.20000 H4B 2 0.925235 0.082671 0.223267 11.00000 -1.20000 AFIX 0 C5 1 0.856314 0.095396 0.158018 11.00000 0.06513 0.03525 = 0.03978 0.00700 -0.01312 -0.00560 AFIX 23 H5A 2 0.991516 0.072213 0.145472 11.00000 -1.20000 H5B 2 0.781778 -0.006169 0.160728 11.00000 -1.20000 AFIX 0 C6 1 0.736808 0.206528 0.127540 11.00000 0.04003 0.03186 = 0.03273 -0.00064 -0.00010 0.00064 AFIX 13 H6 2 0.622056 0.246803 0.145502 11.00000 -1.20000 AFIX 0 C7 1 0.624727 0.134313 0.086543 11.00000 0.03826 0.03676 = 0.03672 0.00225 -0.00545 0.00379 AFIX 13 H7 2 0.478571 0.121973 0.094990 11.00000 -1.20000 AFIX 0 C8 1 0.627788 0.274736 0.053136 11.00000 0.05684 0.04216 = 0.04111 0.00674 -0.01398 0.00507 AFIX 23 H8A 2 0.726624 0.252441 0.030084 11.00000 -1.20000 H8B 2 0.491102 0.289520 0.040377 11.00000 -1.20000 AFIX 0 C9 1 0.692441 0.425259 0.078551 11.00000 0.05134 0.03455 = 0.05151 0.01041 -0.00883 0.00317 AFIX 23 H9A 2 0.573205 0.474355 0.092675 11.00000 -1.20000 H9B 2 0.756407 0.504453 0.059507 11.00000 -1.20000 AFIX 0 C10 1 0.849235 0.363333 0.112259 11.00000 0.03825 0.03316 = 0.04262 0.00693 -0.00370 0.00191 C11 1 1.225528 0.270452 0.237254 11.00000 0.09460 0.05804 = 0.07130 -0.00674 -0.03997 0.00567 AFIX 137 H11A 2 1.318774 0.361185 0.236749 11.00000 -1.50000 H11B 2 1.299149 0.174453 0.228760 11.00000 -1.50000 H11C 2 1.171342 0.256784 0.266086 11.00000 -1.50000 AFIX 0 C12 1 0.688705 -0.030737 0.067102 11.00000 0.05439 0.03546 = 0.03777 -0.00286 -0.00681 0.00153 C13 1 0.547657 -0.067678 0.028111 11.00000 0.09314 0.05646 = 0.05824 -0.01442 -0.02845 0.00292 AFIX 137 H13A 2 0.571929 -0.176469 0.018418 11.00000 -1.50000 H13B 2 0.578140 0.006417 0.004949 11.00000 -1.50000 H13C 2 0.404671 -0.056091 0.036577 11.00000 -1.50000 AFIX 0 C14 1 0.915863 -0.047798 0.053954 11.00000 0.06729 0.04946 = 0.04841 -0.00645 0.01045 0.01202 AFIX 137 H14A 2 1.003200 -0.024253 0.078453 11.00000 -1.50000 H14B 2 0.946296 0.026521 0.030840 11.00000 -1.50000 H14C 2 0.941412 -0.156426 0.044273 11.00000 -1.50000 AFIX 0 C15 1 1.061777 0.335533 0.091153 11.00000 0.04581 0.05719 = 0.05471 0.01025 0.00379 -0.00188 AFIX 137 H15A 2 1.122619 0.437895 0.083664 11.00000 -1.50000 H15B 2 1.044975 0.271460 0.065375 11.00000 -1.50000 H15C 2 1.151099 0.279799 0.111178 11.00000 -1.50000 AFIX 0 C16 1 0.335689 0.831490 0.184364 11.00000 0.07907 0.09439 = 0.08530 -0.00555 -0.00523 -0.02509 AFIX 137 H16A 2 0.419416 0.926681 0.188100 11.00000 -1.50000 H16B 2 0.410857 0.738656 0.194621 11.00000 -1.50000 H16C 2 0.209002 0.842793 0.200605 11.00000 -1.50000 AFIX 0 HKLF 4 REM exp_11738 in P2(1)2(1)2(1) REM wR2 = 0.113278, GooF = S = 1.03757, Restrained GooF = 1.03757 for all data REM R1 = 0.042663 for 2784 Fo > 4sig(Fo) and 0.044406 for all 2921 data REM 180 parameters refined using 0 restraints END WGHT 0.0641 0.2503 REM Highest difference peak 0.193, deepest hole -0.190, 1-sigma level 0.034 Q1 1 0.3538 0.7167 0.1414 11.00000 0.05 0.19 Q2 1 0.7988 0.2918 0.1225 11.00000 0.05 0.16 Q3 1 0.6877 0.1530 0.1083 11.00000 0.05 0.13 Q4 1 0.8343 0.4223 0.1327 11.00000 0.05 0.13 Q5 1 0.7118 -0.1549 0.1284 11.00000 0.05 0.13 ; _shelx_res_checksum 28801