# Electronic Supplementary Material (ESI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2021 ####################################################################### # # 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_9250 _database_code_depnum_ccdc_archive 'CCDC 2062315' loop_ _audit_author_name _audit_author_address 'Dr. Patrick J. Carroll' ;University of Pennsylvania United States of America ; _audit_update_record ; 2021-02-09 deposited with the CCDC. 2021-03-04 downloaded from the CCDC. ; #Crystallographer: Michael R. Gau _audit_creation_date 2020-02-24 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number 2018/3 _chemical_formula_moiety 'C18 H24 O7 S' _chemical_formula_sum 'C18 H24 O7 S' _chemical_formula_weight 384.43 _chemical_absolute_configuration ad 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' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 13.1341(2) _cell_length_b 5.53710(10) _cell_length_c 15.0402(3) _cell_angle_alpha 90 _cell_angle_beta 113.768(2) _cell_angle_gamma 90 _cell_volume 1001.03(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 12851 _cell_measurement_temperature 100 _cell_measurement_theta_max 74.2720 _cell_measurement_theta_min 3.1490 _exptl_absorpt_coefficient_mu 1.745 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.79475 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SCALE3 ABSPACK' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.275 _exptl_crystal_description bar _exptl_crystal_F_000 408 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.11 _diffrn_reflns_av_R_equivalents 0.0397 _diffrn_reflns_av_unetI/netI 0.0326 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 16678 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.497 _diffrn_reflns_theta_min 3.211 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100 _diffrn_detector 'HPC area detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix-6000HE _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _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 25.00 120.00 0.50 0.05 -- 47.20 77.00 90.00 190 2 \w 91.00 178.00 0.50 0.10 -- 107.75 61.00 90.00 174 3 \w 95.00 178.00 0.50 0.10 -- 107.75 45.00 60.00 166 4 \w 95.00 178.00 0.50 0.10 -- 107.75 30.00 30.00 166 5 \w 95.00 178.00 0.50 0.10 -- 107.75 30.00 0.00 166 6 \w 94.00 178.00 0.50 0.10 -- 107.75 15.00 -30.00 168 7 \w 95.00 178.00 0.50 0.10 -- 107.75 30.00-150.00 166 8 \w 35.00 106.00 0.50 0.10 -- 107.75 -94.00 0.00 142 9 \w 35.00 112.00 0.50 0.10 -- 107.75-125.00 120.00 154 10 \w 35.00 112.00 0.50 0.10 -- 107.75-125.00 150.00 154 11 \w 35.00 112.00 0.50 0.10 -- 107.75-125.00 90.00 154 12 \w 34.00 95.00 0.50 0.05 -- 47.20-125.00 30.00 122 13 \w 35.00 112.00 0.50 0.10 -- 107.75-125.00-120.00 154 14 \w 35.00 112.00 0.50 0.10 -- 107.75-125.00-180.00 154 15 \w 35.00 107.00 0.50 0.10 -- 107.75-108.00-178.39 144 16 \w 35.00 107.00 0.50 0.10 -- 107.75-104.00 -68.06 144 17 \w 35.00 106.00 0.50 0.10 -- 107.75 -94.00 -30.00 142 18 \w 35.00 106.00 0.50 0.10 -- 107.75 -94.00 -60.00 142 19 \w -26.00 39.00 0.50 0.05 -- 47.20 -37.00 -30.00 130 20 \w 35.00 103.00 0.50 0.10 -- 107.75 -77.00 120.00 136 21 \w 35.00 103.00 0.50 0.10 -- 107.75 -77.00 0.00 136 22 \w 35.00 103.00 0.50 0.10 -- 107.75 -77.00-150.00 136 23 \w 35.00 103.00 0.50 0.10 -- 107.75 -77.00-180.00 136 24 \w 35.00 68.00 0.50 0.10 -- 107.75 -61.00-150.00 66 25 \w 35.00 68.00 0.50 0.10 -- 107.75 -61.00-120.00 66 26 \w 35.00 68.00 0.50 0.10 -- 107.75 -61.00-180.00 66 27 \w 35.00 68.00 0.50 0.10 -- 107.75 -61.00 -30.00 66 28 \w 35.00 68.00 0.50 0.10 -- 107.75 -61.00 30.00 66 29 \w 35.00 68.00 0.50 0.10 -- 107.75 -61.00 90.00 66 30 \w 35.00 68.00 0.50 0.10 -- 107.75 -61.00 150.00 66 31 \w -29.00 28.00 0.50 0.05 -- -47.20 19.00-180.00 114 32 \w -86.00 -13.00 0.50 0.05 -- -47.20 125.00-180.00 146 33 \w -38.00 -11.00 0.50 0.10 -- -86.25 30.00 -60.00 54 34 \w -159.00 -83.00 0.50 0.10 -- -86.25 -94.00 90.00 152 35 \w -120.00 -73.00 0.50 0.05 -- -47.20-125.00 -90.00 94 36 \w -120.00 -73.00 0.50 0.05 -- -47.20-125.00-120.00 94 ; _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy-S' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0112477000 _diffrn_orient_matrix_UB_12 -0.1240576000 _diffrn_orient_matrix_UB_13 -0.0951984000 _diffrn_orient_matrix_UB_21 -0.0109798000 _diffrn_orient_matrix_UB_22 -0.2469883000 _diffrn_orient_matrix_UB_23 0.0425800000 _diffrn_orient_matrix_UB_31 -0.1271362000 _diffrn_orient_matrix_UB_32 0.0322197000 _diffrn_orient_matrix_UB_33 -0.0406011000 _diffrn_oxdiff_digest_frames ; 01cb3c8603cc30ddc3b5af28768638f0e00459217ad ; _diffrn_oxdiff_digest_hkl ; 019d9026f2b584f1f95d1952b6f175c4b76617 ; _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\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 0.762 _reflns_Friedel_fraction_full 0.954 _reflns_Friedel_fraction_max 0.947 _reflns_number_gt 3923 _reflns_number_total 3995 _reflns_odcompleteness_completeness 99.87 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 2012)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _refine_diff_density_max 0.145 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.042 _refine_ls_abs_structure_details ; Flack x determined using 1667 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.007(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 240 _refine_ls_number_reflns 3995 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0283 _refine_ls_R_factor_gt 0.0280 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.1843P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0702 _refine_ls_wR_factor_ref 0.0704 _refine_special_details ; The data were corrected for the presence of disordered solvent using the program SQUEEZE. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual 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 S1 S 0.16085(3) 0.31441(9) 0.09277(3) 0.02334(12) Uani 1 1 d . . . . . O1 O 0.67026(10) 0.7869(3) 0.29088(10) 0.0214(3) Uani 1 1 d . . . . . O2 O 0.62767(10) 0.5682(3) 0.45493(10) 0.0222(3) Uani 1 1 d . . . . . O3 O 0.78219(11) 0.8023(3) 0.51346(11) 0.0277(3) Uani 1 1 d . . . . . O4 O 0.90168(11) 0.5048(3) 0.36468(10) 0.0230(3) Uani 1 1 d . . . . . O5 O 0.81365(10) 0.7583(3) 0.23828(10) 0.0228(3) Uani 1 1 d . . . . . O6 O 0.10102(12) 0.4190(4) 0.14457(12) 0.0346(4) Uani 1 1 d . . . . . O7 O 0.15139(12) 0.0583(3) 0.07414(15) 0.0425(5) Uani 1 1 d . . . . . C1 C 0.65134(14) 0.5365(3) 0.30366(14) 0.0185(4) Uani 1 1 d . . . . . H1 H 0.690532 0.439102 0.272957 0.022 Uiso 1 1 calc R . . . . C2 C 0.69851(14) 0.4755(4) 0.41199(14) 0.0188(4) Uani 1 1 d . . . . . H2 H 0.707104 0.300378 0.421532 0.023 Uiso 1 1 calc R . . . . C3 C 0.68882(15) 0.7280(4) 0.53276(15) 0.0234(4) Uani 1 1 d . . . . . C4 C 0.81061(16) 0.6040(4) 0.46796(14) 0.0221(4) Uani 1 1 d . . . . . H4 H 0.862142 0.495639 0.517054 0.027 Uiso 1 1 calc R . . . . C5 C 0.86462(15) 0.7047(4) 0.40413(14) 0.0211(4) Uani 1 1 d . . . . . H5 H 0.927293 0.809685 0.441795 0.025 Uiso 1 1 calc R . . . . C6 C 0.90418(15) 0.5892(4) 0.27568(15) 0.0213(4) Uani 1 1 d . . . . . C7 C 0.78333(14) 0.8370(4) 0.31361(14) 0.0210(4) Uani 1 1 d . . . . . H7 H 0.795868 1.011435 0.322640 0.025 Uiso 1 1 calc R . . . . C8 C 0.6182(2) 0.9445(4) 0.5276(2) 0.0368(6) Uani 1 1 d . . . . . H8a H 0.594348 1.016763 0.464393 0.055 Uiso 1 1 calc GR . . . . H8b H 0.660765 1.059593 0.576076 0.055 Uiso 1 1 calc GR . . . . H8c H 0.554362 0.895874 0.538989 0.055 Uiso 1 1 calc GR . . . . C9 C 0.72689(18) 0.5945(5) 0.62913(16) 0.0309(5) Uani 1 1 d . . . . . H9a H 0.663094 0.540266 0.639473 0.046 Uiso 1 1 calc GR . . . . H9b H 0.770323 0.701124 0.680864 0.046 Uiso 1 1 calc GR . . . . H9c H 0.771285 0.457872 0.627874 0.046 Uiso 1 1 calc GR . . . . C10 C 1.01337(15) 0.7176(4) 0.29485(15) 0.0247(4) Uani 1 1 d . . . . . H10a H 1.015597 0.764352 0.234194 0.037 Uiso 1 1 calc GR . . . . H10b H 1.074316 0.610869 0.328815 0.037 Uiso 1 1 calc GR . . . . H10c H 1.019142 0.858795 0.333663 0.037 Uiso 1 1 calc GR . . . . C11 C 0.8825(2) 0.3825(4) 0.20581(18) 0.0315(5) Uani 1 1 d . . . . . H11a H 0.812480 0.308913 0.195753 0.047 Uiso 1 1 calc GR . . . . H11b H 0.940851 0.265158 0.232031 0.047 Uiso 1 1 calc GR . . . . H11c H 0.880190 0.441093 0.144965 0.047 Uiso 1 1 calc GR . . . . C12 C 0.52820(14) 0.4847(4) 0.25296(14) 0.0189(4) Uani 1 1 d . . . . . C13 C 0.44858(16) 0.6501(4) 0.25354(15) 0.0230(4) Uani 1 1 d . . . . . H13 H 0.470988 0.795408 0.286703 0.028 Uiso 1 1 calc R . . . . C14 C 0.33596(16) 0.5995(4) 0.20498(15) 0.0235(4) Uani 1 1 d . . . . . H14 H 0.282787 0.710638 0.204829 0.028 Uiso 1 1 calc R . . . . C15 C 0.30412(15) 0.3815(4) 0.15685(14) 0.0214(4) Uani 1 1 d . . . . . C16 C 0.38174(16) 0.2119(4) 0.15755(16) 0.0275(4) Uani 1 1 d . . . . . H16 H 0.359091 0.064864 0.125759 0.033 Uiso 1 1 calc R . . . . C17 C 0.49423(16) 0.2648(4) 0.20660(16) 0.0265(4) Uani 1 1 d . . . . . H17 H 0.547177 0.151329 0.208282 0.032 Uiso 1 1 calc R . . . . C18 C 0.12218(17) 0.4673(5) -0.01841(16) 0.0307(5) Uani 1 1 d . . . . . H18a H 0.044884 0.438392 -0.057658 0.046 Uiso 1 1 calc GR . . . . H18b H 0.166177 0.409631 -0.051785 0.046 Uiso 1 1 calc GR . . . . H18c H 0.134340 0.637408 -0.006555 0.046 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 S1 0.01192(19) 0.0285(2) 0.0248(2) 0.0021(2) 0.00246(15) -0.00080(17) O1 0.0124(5) 0.0225(7) 0.0291(7) 0.0042(6) 0.0081(5) 0.0011(5) O2 0.0132(6) 0.0335(8) 0.0219(7) -0.0043(6) 0.0092(5) -0.0024(5) O3 0.0210(6) 0.0374(8) 0.0308(7) -0.0128(7) 0.0168(5) -0.0099(7) O4 0.0192(6) 0.0300(8) 0.0239(7) 0.0039(6) 0.0129(5) 0.0060(5) O5 0.0159(6) 0.0305(8) 0.0231(7) 0.0027(6) 0.0091(5) 0.0018(5) O6 0.0160(6) 0.0604(11) 0.0283(8) -0.0016(7) 0.0098(6) -0.0038(7) O7 0.0181(7) 0.0276(9) 0.0633(12) 0.0011(8) -0.0029(7) -0.0049(6) C1 0.0136(8) 0.0201(9) 0.0220(9) 0.0022(7) 0.0074(7) 0.0013(7) C2 0.0134(8) 0.0244(9) 0.0196(9) 0.0014(7) 0.0078(7) 0.0020(7) C3 0.0182(8) 0.0295(11) 0.0276(10) -0.0065(8) 0.0143(8) -0.0067(7) C4 0.0152(8) 0.0337(11) 0.0182(9) -0.0017(8) 0.0076(7) 0.0002(7) C5 0.0120(7) 0.0305(10) 0.0220(9) -0.0029(8) 0.0082(7) -0.0009(7) C6 0.0183(8) 0.0256(10) 0.0235(10) 0.0007(8) 0.0120(7) 0.0009(7) C7 0.0149(8) 0.0236(10) 0.0271(9) 0.0001(8) 0.0112(7) -0.0008(7) C8 0.0378(12) 0.0304(13) 0.0556(16) -0.0047(11) 0.0329(12) -0.0025(10) C9 0.0231(10) 0.0478(14) 0.0234(10) -0.0061(10) 0.0108(8) -0.0045(9) C10 0.0164(8) 0.0339(11) 0.0260(10) 0.0006(9) 0.0109(7) -0.0009(8) C11 0.0364(11) 0.0297(11) 0.0369(12) -0.0069(9) 0.0236(10) -0.0062(8) C12 0.0135(8) 0.0245(9) 0.0175(8) 0.0028(7) 0.0048(7) 0.0007(7) C13 0.0158(8) 0.0269(10) 0.0243(10) -0.0025(8) 0.0058(7) 0.0007(7) C14 0.0149(8) 0.0292(11) 0.0250(10) 0.0013(8) 0.0066(7) 0.0047(8) C15 0.0130(8) 0.0279(10) 0.0209(9) 0.0042(8) 0.0042(7) 0.0003(7) C16 0.0184(9) 0.0248(10) 0.0345(12) -0.0034(9) 0.0056(8) -0.0016(8) C17 0.0158(8) 0.0272(11) 0.0328(11) -0.0004(9) 0.0059(8) 0.0025(7) C18 0.0208(9) 0.0448(13) 0.0221(10) 0.0028(9) 0.0040(8) 0.0073(9) 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 S1 O6 1.4331(17) . ? S1 O7 1.4414(19) . ? S1 C15 1.7736(18) . ? S1 C18 1.757(2) . ? O1 C1 1.435(2) . ? O1 C7 1.411(2) . ? O2 C2 1.425(2) . ? O2 C3 1.428(2) . ? O3 C3 1.430(2) . ? O3 C4 1.421(3) . ? O4 C5 1.431(2) . ? O4 C6 1.431(2) . ? O5 C6 1.438(2) . ? O5 C7 1.413(2) . ? C1 C2 1.529(3) . ? C1 C12 1.512(2) . ? C2 C4 1.544(3) . ? C3 C8 1.498(3) . ? C3 C9 1.521(3) . ? C4 C5 1.512(3) . ? C5 C7 1.536(3) . ? C6 C10 1.521(3) . ? C6 C11 1.502(3) . ? C12 C13 1.393(3) . ? C12 C17 1.385(3) . ? C13 C14 1.389(3) . ? C14 C15 1.383(3) . ? C15 C16 1.383(3) . ? C16 C17 1.391(3) . ? 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 O6 S1 O7 118.70(12) . . ? O6 S1 C15 108.30(10) . . ? O6 S1 C18 108.13(11) . . ? O7 S1 C15 107.53(9) . . ? O7 S1 C18 108.66(13) . . ? C18 S1 C15 104.64(10) . . ? C7 O1 C1 112.32(15) . . ? C2 O2 C3 109.90(13) . . ? C4 O3 C3 106.77(16) . . ? C6 O4 C5 105.98(15) . . ? C7 O5 C6 110.06(14) . . ? O1 C1 C2 109.78(16) . . ? O1 C1 C12 108.87(15) . . ? C12 C1 C2 112.78(15) . . ? O2 C2 C1 110.19(15) . . ? O2 C2 C4 103.89(15) . . ? C1 C2 C4 111.53(16) . . ? O2 C3 O3 104.89(15) . . ? O2 C3 C8 108.74(18) . . ? O2 C3 C9 109.89(17) . . ? O3 C3 C8 108.82(18) . . ? O3 C3 C9 110.72(16) . . ? C8 C3 C9 113.41(19) . . ? O3 C4 C2 103.94(15) . . ? O3 C4 C5 107.59(18) . . ? C5 C4 C2 114.34(16) . . ? O4 C5 C4 107.64(17) . . ? O4 C5 C7 103.44(15) . . ? C4 C5 C7 113.74(15) . . ? O4 C6 O5 104.57(14) . . ? O4 C6 C10 110.54(16) . . ? O4 C6 C11 109.65(18) . . ? O5 C6 C10 109.74(17) . . ? O5 C6 C11 109.20(17) . . ? C11 C6 C10 112.82(16) . . ? O1 C7 O5 110.76(15) . . ? O1 C7 C5 114.13(16) . . ? O5 C7 C5 104.12(15) . . ? C13 C12 C1 121.72(18) . . ? C17 C12 C1 118.87(17) . . ? C17 C12 C13 119.40(17) . . ? C14 C13 C12 120.51(19) . . ? C15 C14 C13 118.97(19) . . ? C14 C15 S1 119.88(15) . . ? C14 C15 C16 121.49(17) . . ? C16 C15 S1 118.63(16) . . ? C15 C16 C17 118.9(2) . . ? C12 C17 C16 120.69(19) . . ? # SQUEEZE RESULTS (Version = 101019) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 -0.051 1.000 121 34 ' ' _platon_squeeze_void_probe_radius 1.20