#------------------------------------------------------------------------------ #$Date: 2020-04-15 14:20:26 +0300 (Wed, 15 Apr 2020) $ #$Revision: 250762 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557794.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557794 _journal_paper_doi 10.1039/D0NR02007A _chemical_formula_sum 'C10 H2 In N4 O8' _chemical_formula_weight 420.98 _space_group_crystal_system cubic _space_group_IT_number 229 _space_group_name_Hall '-I 4 2 3' _space_group_name_H-M_alt 'I m -3 m' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2020-01-17 deposited with the CCDC. 2020-04-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 48 _cell_length_a 31.3413(7) _cell_length_b 31.3413(7) _cell_length_c 31.3413(7) _cell_measurement_reflns_used 2768 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 60.9920 _cell_measurement_theta_min 3.9650 _cell_volume 30785.8(12) _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.963 _diffrn_measurement_device_type 'four-circle diffractometer' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0411 _diffrn_reflns_av_unetI/netI 0.0289 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.963 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 11921 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.963 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.281 _diffrn_reflns_theta_min 3.454 _exptl_absorpt_coefficient_mu 7.644 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.090 _exptl_crystal_description polyhedron _exptl_crystal_F_000 9744 _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.500 _refine_diff_density_max 0.768 _refine_diff_density_min -0.584 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 127 _refine_ls_number_reflns 2848 _refine_ls_number_restraints 38 _refine_ls_restrained_S_all 1.092 _refine_ls_R_factor_all 0.1028 _refine_ls_R_factor_gt 0.0686 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1305P)^2^+20.0200P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2160 _refine_ls_wR_factor_ref 0.2453 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1608 _reflns_number_total 2848 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0nr02007a2.cif _cod_data_source_block InOF-24 _cod_original_cell_volume 30786(2) _cod_database_code 1557794 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.091 _shelx_estimated_absorpt_t_max 0.115 _shelx_res_file ; TITL L:\WZU\HSMTEA~1\People\?\"iJINJ~1\Research\Data\130812~1\1\1_a.res in Im-3m c.res created by SHELXL-2017/1 at 17:32:14 on 17-Jul-2019 CELL 1.54184 31.3413 31.3413 31.3413 90.000 90.000 90.000 ZERR 48.0000 0.0007 0.0007 0.0007 0.000 0.000 0.000 LATT 2 SYMM -Y, X, Z SYMM -X, -Y, Z SYMM Y, -X, Z SYMM X, -Z, Y SYMM X, -Y, -Z SYMM X, Z, -Y SYMM Z, Y, -X SYMM -X, Y, -Z SYMM -Z, Y, X SYMM Z, X, Y SYMM Y, Z, X SYMM -Y, -Z, X SYMM Z, -X, -Y SYMM -Y, Z, -X SYMM -Z, -X, Y SYMM -Z, X, -Y SYMM Y, -Z, -X SYMM Y, X, -Z SYMM -Y, -X, -Z SYMM -X, Z, Y SYMM -X, -Z, -Y SYMM Z, -Y, X SYMM -Z, -Y, -X SFAC C H N O IN UNIT 480 96 192 384 48 MERG 2 FMAP 2 GRID PLAN 20 TEMP -100 SIZE 0.5 0.6 0.5 BOND $H OMIT 2 2 2 OMIT 2 2 4 OMIT 10 19 29 OMIT 0 3 5 OMIT 3 3 4 OMIT 0 3 3 OMIT 2 5 5 OMIT 1 6 7 OMIT 1 5 6 OMIT 3 4 5 omit 3 4 7 omit 4 4 6 omit 3 3 8 omit 1 1 8 OMIT 1 3 8 OMIT 3 6 7 omit 0 5 9 omit 4 4 8 omit 2 2 12 omit 6 6 12 omit 4 6 6 omit 1 1 14 omit 0 11 29 ACTA L.S. 200 SIMU O3A O3B C6A C6B DELU O3A O3B C6A C6B WGHT 0.130500 20.020000 FVAR 0.45363 0.25686 IN1 5 1.104582 0.750000 0.395418 10.50000 0.09368 0.08238 = 0.09368 -0.01209 -0.00510 -0.01209 O1 4 1.091967 0.677167 0.425586 11.00000 0.11168 0.07326 = 0.11912 0.00586 -0.01768 0.00819 O2 4 1.039358 0.632979 0.445531 11.00000 0.13967 0.06858 = 0.12085 0.00992 -0.00251 0.00612 N1 3 1.035234 0.737079 0.395566 11.00000 0.10509 0.07382 = 0.07634 0.00947 -0.01121 -0.00351 C3 1 1.054026 0.667641 0.429317 11.00000 0.13856 0.07186 = 0.09344 -0.00286 -0.01452 0.00211 C2 1 1.021541 0.699275 0.413789 11.00000 0.10549 0.06627 = 0.08050 -0.00268 0.00162 0.00221 C1 1 1.000000 0.758247 0.386540 10.50000 0.11450 0.08458 = 0.08812 0.00992 0.00000 0.00000 AFIX 43 H1 2 1.000000 0.786131 0.374653 10.50000 -1.20000 AFIX 0 N2 3 1.112651 0.711823 0.339108 11.00000 0.11434 0.09515 = 0.10993 -0.02167 0.02479 -0.02950 O4 4 1.074978 0.792703 0.261740 11.00000 0.24371 0.14610 = 0.15747 0.01100 -0.02434 0.06266 C5 1 1.097256 0.732144 0.298387 11.00000 0.13897 0.11445 = 0.11088 -0.00433 -0.00102 0.01918 C4 1 1.115190 0.675603 0.324397 10.50000 0.11188 0.12300 = 0.12300 -0.02368 0.04255 -0.04255 AFIX 43 H4 2 1.120183 0.654461 0.345537 10.50000 -1.20000 AFIX 0 PART 1 O3A 4 1.104284 0.814022 0.318830 21.00000 0.07150 0.11135 = 0.11075 -0.00589 0.00357 -0.00038 C6A 1 1.089383 0.788534 0.319639 21.00000 0.08085 0.08357 = 0.03457 0.00860 0.03647 0.01972 PART 2 O3B 4 1.083040 0.793591 0.333320 -21.00000 0.11083 0.09349 = 0.08696 0.00369 0.00157 0.01468 C6B 1 1.086263 0.775266 0.298305 -21.00000 0.12243 0.09088 = 0.09903 -0.00236 -0.02183 0.01149 PART 0 HKLF 4 REM L:\WZU\HSMTEA~1\People\?\"iJINJ~1\Research\Data\130812~1\1\1_a.res in Im-3m REM R1 = 0.0686 for 1608 Fo > 4sig(Fo) and 0.1028 for all 2848 data REM 127 parameters refined using 38 restraints END WGHT 0.1293 19.6093 REM Highest difference peak 0.768, deepest hole -0.584, 1-sigma level 0.086 Q1 1 1.1552 0.6755 0.3568 11.00000 0.05 0.71 Q2 1 1.2500 0.7500 0.2500 10.08333 0.05 0.64 Q3 1 1.0400 0.7704 0.2296 10.50000 0.05 0.47 Q4 1 1.0563 0.7810 0.2190 10.50000 0.05 0.46 Q5 1 1.1049 0.7538 0.3664 11.00000 0.05 0.44 Q6 1 1.0000 0.6277 0.4402 10.50000 0.05 0.41 Q7 1 1.0000 0.5000 0.5000 10.06250 0.05 0.38 Q8 1 1.0646 0.6235 0.4576 11.00000 0.05 0.35 Q9 1 1.0000 1.0000 0.2887 10.12500 0.05 0.34 Q10 1 1.1070 0.8144 0.2502 11.00000 0.05 0.33 Q11 1 1.1976 0.7414 0.2586 10.50000 0.05 0.32 Q12 1 1.0926 0.8334 0.2849 11.00000 0.05 0.32 Q13 1 1.0490 0.7415 0.2585 10.50000 0.05 0.31 Q14 1 1.1070 0.7148 0.3274 11.00000 0.05 0.31 Q15 1 1.1082 0.7254 0.3333 11.00000 0.05 0.30 Q16 1 1.2279 0.7199 0.2801 10.50000 0.05 0.29 Q17 1 1.1927 0.7498 0.2502 10.50000 0.05 0.29 Q18 1 1.0342 0.7632 0.2368 10.50000 0.05 0.28 Q19 1 1.0000 0.6525 0.4013 10.50000 0.05 0.27 Q20 1 1.0215 0.7835 0.2587 11.00000 0.05 0.27 ; _shelx_res_checksum 84639 _platon_squeeze_void_probe_radius 1.20 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x, -z, y' 'x, -y, -z' 'x, z, -y' 'z, y, -x' '-x, y, -z' '-z, y, x' 'z, x, y' 'y, z, x' '-y, -z, x' 'z, -x, -y' '-y, z, -x' '-z, -x, y' '-z, x, -y' 'y, -z, -x' 'y, x, -z' '-y, -x, -z' '-x, z, y' '-x, -z, -y' 'z, -y, x' '-z, -y, -x' 'x+1/2, y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, -y+1/2, -z+1/2' 'x+1/2, z+1/2, -y+1/2' 'z+1/2, y+1/2, -x+1/2' '-x+1/2, y+1/2, -z+1/2' '-z+1/2, y+1/2, x+1/2' 'z+1/2, x+1/2, y+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, -z+1/2, x+1/2' 'z+1/2, -x+1/2, -y+1/2' '-y+1/2, z+1/2, -x+1/2' '-z+1/2, -x+1/2, y+1/2' '-z+1/2, x+1/2, -y+1/2' 'y+1/2, -z+1/2, -x+1/2' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' '-x+1/2, z+1/2, y+1/2' '-x+1/2, -z+1/2, -y+1/2' 'z+1/2, -y+1/2, x+1/2' '-z+1/2, -y+1/2, -x+1/2' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x, z, -y' '-x, y, z' '-x, -z, y' '-z, -y, x' 'x, -y, z' 'z, -y, -x' '-z, -x, -y' '-y, -z, -x' 'y, z, -x' '-z, x, y' 'y, -z, x' 'z, x, -y' 'z, -x, y' '-y, z, x' '-y, -x, z' 'y, x, z' 'x, -z, -y' 'x, z, y' '-z, y, -x' 'z, y, x' '-x+1/2, -y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, y+1/2, z+1/2' '-x+1/2, -z+1/2, y+1/2' '-z+1/2, -y+1/2, x+1/2' 'x+1/2, -y+1/2, z+1/2' 'z+1/2, -y+1/2, -x+1/2' '-z+1/2, -x+1/2, -y+1/2' '-y+1/2, -z+1/2, -x+1/2' 'y+1/2, z+1/2, -x+1/2' '-z+1/2, x+1/2, y+1/2' 'y+1/2, -z+1/2, x+1/2' 'z+1/2, x+1/2, -y+1/2' 'z+1/2, -x+1/2, y+1/2' '-y+1/2, z+1/2, x+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 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 In1 In 1.10458(2) 0.750000 0.39542(2) 0.0899(4) Uani 1 2 d S T P . . O1 O 1.0920(2) 0.67717(18) 0.4256(2) 0.1014(16) Uani 1 1 d . . . . . O2 O 1.0394(2) 0.63298(17) 0.4455(2) 0.1097(19) Uani 1 1 d . . . . . N1 N 1.0352(2) 0.7371(2) 0.39557(19) 0.0851(16) Uani 1 1 d . . . . . C3 C 1.0540(4) 0.6676(3) 0.4293(3) 0.101(3) Uani 1 1 d . . . . . C2 C 1.0215(3) 0.6993(2) 0.4138(2) 0.0841(19) Uani 1 1 d . . . . . C1 C 1.000000 0.7582(4) 0.3865(4) 0.096(3) Uani 1 2 d S T P . . H1 H 1.000000 0.786131 0.374653 0.115 Uiso 1 2 calc R U P . . N2 N 1.1127(2) 0.7118(2) 0.3391(2) 0.106(2) Uani 1 1 d . . . . . O4 O 1.0750(4) 0.7927(3) 0.2617(3) 0.182(4) Uani 1 1 d . . . . . C5 C 1.0973(3) 0.7321(4) 0.2984(4) 0.121(3) Uani 1 1 d . . . . . C4 C 1.1152(4) 0.6756(4) 0.3244(4) 0.119(5) Uani 1 2 d S T P A . H4 H 1.120183 0.654461 0.345537 0.143 Uiso 1 2 calc R U P . . O3A O 1.1043(8) 0.8140(10) 0.3188(9) 0.098(9) Uani 0.26(2) 1 d . U P A 1 C6A C 1.0894(18) 0.7885(18) 0.3196(13) 0.066(8) Uani 0.26(2) 1 d . U P A 1 O3B O 1.0830(5) 0.7936(5) 0.3333(4) 0.097(4) Uani 0.74(2) 1 d . U P A 2 C6B C 1.0863(5) 0.7753(4) 0.2983(6) 0.104(4) Uani 0.74(2) 1 d . U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 In1 0.0937(4) 0.0824(5) 0.0937(4) -0.0121(3) -0.0051(4) -0.0121(3) O1 0.112(4) 0.073(3) 0.119(5) 0.006(3) -0.018(3) 0.008(3) O2 0.140(5) 0.069(3) 0.121(4) 0.010(3) -0.003(4) 0.006(3) N1 0.105(5) 0.074(3) 0.076(3) 0.009(3) -0.011(3) -0.004(3) C3 0.139(8) 0.072(5) 0.093(5) -0.003(4) -0.015(5) 0.002(5) C2 0.105(5) 0.066(4) 0.080(4) -0.003(3) 0.002(4) 0.002(3) C1 0.115(9) 0.085(7) 0.088(7) 0.010(6) 0.000 0.000 N2 0.114(5) 0.095(5) 0.110(5) -0.022(4) 0.025(4) -0.029(4) O4 0.244(11) 0.146(7) 0.157(7) 0.011(6) -0.024(7) 0.063(8) C5 0.139(8) 0.114(7) 0.111(7) -0.004(5) -0.001(6) 0.019(6) C4 0.112(9) 0.123(6) 0.123(6) -0.024(9) 0.043(6) -0.043(6) O3A 0.071(13) 0.111(17) 0.111(17) -0.006(14) 0.004(12) 0.000(11) C6A 0.081(16) 0.084(18) 0.035(16) 0.009(15) 0.036(14) 0.020(12) O3B 0.111(9) 0.093(6) 0.087(9) 0.004(6) 0.002(7) 0.015(6) C6B 0.122(9) 0.091(8) 0.099(10) -0.002(7) -0.022(8) 0.011(7) 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' In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 N2 In1 N2 96.7(4) 48_666 . ? N2 In1 N1 155.6(3) 48_666 . ? N2 In1 N1 90.9(3) . . ? N2 In1 N1 90.9(3) 48_666 48_666 ? N2 In1 N1 155.6(3) . 48_666 ? N1 In1 N1 91.7(3) . 48_666 ? N2 In1 O3B 79.9(5) 48_666 . ? N2 In1 O3B 72.1(4) . . ? N1 In1 O3B 80.5(4) . . ? N1 In1 O3B 132.2(3) 48_666 . ? N2 In1 O3B 72.1(4) 48_666 48_666 ? N2 In1 O3B 79.9(5) . 48_666 ? N1 In1 O3B 132.2(3) . 48_666 ? N1 In1 O3B 80.5(4) 48_666 48_666 ? O3B In1 O3B 137.4(7) . 48_666 ? N2 In1 O1 79.7(3) 48_666 48_666 ? N2 In1 O1 133.1(3) . 48_666 ? N1 In1 O1 78.2(2) . 48_666 ? N1 In1 O1 71.1(2) 48_666 48_666 ? N2 In1 O1 133.1(3) 48_666 . ? N2 In1 O1 79.7(3) . . ? N1 In1 O1 71.1(2) . . ? N1 In1 O1 78.2(2) 48_666 . ? O3B In1 O1 139.3(4) . . ? O3B In1 O1 61.1(3) 48_666 . ? O1 In1 O1 135.5(3) 48_666 . ? C3 O1 In1 114.2(5) . . ? C1 N1 C2 105.0(7) . . ? C1 N1 In1 136.9(6) . . ? C2 N1 In1 117.6(5) . . ? O1 C3 O2 126.0(9) . . ? O1 C3 C2 117.6(8) . . ? O2 C3 C2 116.3(9) . . ? C2 C2 N1 108.1(4) 54_755 . ? C2 C2 C3 132.7(5) 54_755 . ? N1 C2 C3 119.3(8) . . ? N1 C1 N1 113.7(10) 54_755 . ? N1 C1 H1 123.1 54_755 . ? N1 C1 H1 123.1 . . ? C4 N2 C5 95.4(10) . . ? C4 N2 In1 146.3(9) . . ? C5 N2 In1 115.0(6) . . ? C5 C5 C6B 133.2(9) 69_566 . ? C5 C5 N2 107.5(5) 69_566 . ? C6B C5 N2 119.4(10) . . ? C5 C5 C6A 154.6(14) 69_566 . ? N2 C5 C6A 97.9(15) . . ? C5 C5 C4 70.5(3) 69_566 . ? C6B C5 C4 156.2(11) . . ? N2 C5 C4 37.0(4) . . ? C6A C5 C4 134.9(15) . . ? N2 C4 N2 133.6(17) . 69_566 ? N2 C4 C5 86.5(11) . 69_566 ? N2 C4 C5 47.6(8) 69_566 69_566 ? N2 C4 C5 47.6(8) . . ? N2 C4 C5 86.5(11) 69_566 . ? C5 C4 C5 38.9(7) 69_566 . ? N2 C4 H4 113.2 . . ? N2 C4 H4 113.2 69_566 . ? C5 C4 H4 159.2 69_566 . ? C5 C4 H4 159.2 . . ? O3A C6A O4 92(3) . . ? O3A C6A C5 137(3) . . ? O4 C6A C5 76(2) . . ? C6B O3B In1 114.7(11) . . ? O3B C6B O4 123.7(14) . . ? O3B C6B C5 117.8(16) . . ? O4 C6B C5 118.0(14) . . ? 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 In1 N2 2.147(7) 48_666 ? In1 N2 2.147(7) . ? In1 N1 2.211(7) . ? In1 N1 2.211(7) 48_666 ? In1 O3B 2.472(15) . ? In1 O3B 2.472(15) 48_666 ? In1 O1 2.502(6) 48_666 ? In1 O1 2.502(6) . ? O1 C3 1.232(11) . ? O2 C3 1.284(11) . ? N1 C1 1.319(9) . ? N1 C2 1.384(9) . ? C3 C2 1.502(12) . ? C2 C2 1.350(16) 54_755 ? C1 H1 0.9500 . ? N2 C4 1.228(10) . ? N2 C5 1.506(13) . ? O4 C6B 1.318(17) . ? O4 C6A 1.87(5) . ? C5 C5 1.35(2) 69_566 ? C5 C6B 1.395(17) . ? C5 C6A 1.90(5) . ? C5 C4 2.03(2) . ? C4 H4 0.9500 . ? O3A C6A 0.93(6) . ? O3B C6B 1.24(2) . ? 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 -0.006 -0.010 -0.007 16500 2850 ' ' 2 0.500 0.000 0.250 20 -2 ' ' 3 0.294 0.000 0.294 34 2 ' ' 4 0.706 0.000 0.294 33 2 ' ' 5 0.250 0.000 0.500 20 -2 ' ' 6 0.750 0.000 0.500 20 -2 ' ' 7 0.294 0.000 0.705 33 2 ' ' 8 0.706 0.000 0.706 33 2 ' ' 9 0.500 0.000 0.750 20 -2 ' ' 10 0.500 0.206 0.206 34 2 ' ' 11 0.206 0.206 0.500 34 2 ' ' 12 0.794 0.206 0.500 34 2 ' ' 13 0.500 0.206 0.794 33 2 ' ' 14 0.500 0.250 0.000 20 -2 ' ' 15 0.000 0.250 0.500 20 -2 ' ' 16 0.294 0.294 0.000 33 2 ' ' 17 0.706 0.294 0.000 33 2 ' ' 18 0.000 0.294 0.294 33 2 ' ' 19 0.000 0.294 0.706 33 2 ' ' 20 0.250 0.500 0.000 20 -2 ' ' 21 0.750 0.500 0.000 20 -2 ' ' 22 0.206 0.500 0.206 33 2 ' ' 23 0.794 0.500 0.205 33 2 ' ' 24 0.000 0.500 0.250 20 -2 ' ' 25 0.000 0.500 0.750 20 -2 ' ' 26 0.206 0.500 0.794 33 2 ' ' 27 0.794 0.500 0.794 34 2 ' ' 28 0.294 0.706 0.000 34 2 ' ' 29 0.706 0.706 0.000 34 2 ' ' 30 0.000 0.706 0.294 33 2 ' ' 31 0.000 0.706 0.706 34 2 ' ' 32 0.500 0.750 0.000 20 -2 ' ' 33 0.000 0.750 0.500 20 -2 ' ' 34 0.500 0.794 0.206 33 2 ' ' 35 0.206 0.794 0.500 33 2 ' ' 36 0.794 0.794 0.500 33 2 ' ' 37 0.500 0.794 0.794 33 2 ' '