data_znz5655_0m_b_sq _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 'C2 H2 I2 N O2 Pb' _chemical_formula_weight 533.04 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0137 0.0067 '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' 'I' 'I' 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pb' 'Pb' -4.4950 6.8412 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system trigonal _space_group_IT_number 146 _space_group_name_H-M_alt 'R 3 :H' _space_group_name_Hall 'R 3' _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' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' _cell_length_a 4.5319(3) _cell_length_b 4.5319(3) _cell_length_c 29.629(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 527.00(8) _cell_formula_units_Z 3 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 1646 _cell_measurement_theta_min 7.81 _cell_measurement_theta_max 63.20 _exptl_crystal_description block _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 5.039 _exptl_crystal_F_000 675 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_absorpt_coefficient_mu 78.396 _shelx_estimated_absorpt_T_min 0.047 _shelx_estimated_absorpt_T_max 0.047 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 1.34139 _diffrn_radiation_type GaK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker D8 VENTURE PHOTON II' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 1658 _diffrn_reflns_av_unetI/netI 0.0509 _diffrn_reflns_av_R_equivalents 0.0483 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 7.806 _diffrn_reflns_theta_max 63.204 _diffrn_reflns_theta_full 53.594 _diffrn_measured_fraction_theta_max 0.898 _diffrn_measured_fraction_theta_full 0.876 _diffrn_reflns_Laue_measured_fraction_max 0.898 _diffrn_reflns_Laue_measured_fraction_full 0.876 _diffrn_reflns_point_group_measured_fraction_max 0.876 _diffrn_reflns_point_group_measured_fraction_full 0.853 _reflns_number_total 515 _reflns_number_gt 503 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.951 _reflns_Friedel_fraction_max 0.854 _reflns_Friedel_fraction_full 0.831 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _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. Completness statistics refer to single and composite reflections containing twin component 1 only. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refined as a 2-component inversion twin. ; _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^)+(0.0800P)^2^+220.0000P] 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 ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.5(3) _chemical_absolute_configuration ? _refine_ls_number_reflns 515 _refine_ls_number_parameters 47 _refine_ls_number_restraints 120 _refine_ls_R_factor_all 0.0945 _refine_ls_R_factor_gt 0.0876 _refine_ls_wR_factor_ref 0.2754 _refine_ls_wR_factor_gt 0.2468 _refine_ls_goodness_of_fit_ref 1.141 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.043 _refine_ls_shift/su_mean 0.010 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 Pb1 Pb 2.000000 1.000000 0.7848(2) 0.0505(15) Uani 1 3 d S T P A . I1 I 1.666667 0.333333 0.7194(2) 0.033(2) Uani 1 3 d S T P . . I2 I 1.333333 0.666667 0.84637(17) 0.040(3) Uani 1 3 d S T P . . N_1 N 1.29(5) 0.11(4) 0.668(4) 0.059(11) Uani 0.3333 1 d D U P A -1 CA_1 C 1.37(5) 0.17(3) 0.619(4) 0.059(8) Uani 0.3333 1 d D U P A -1 HAA_1 H 1.602236 0.361759 0.614606 0.071 Uiso 0.3333 1 calc R U P A -1 HAAB_1 H 1.206161 0.226935 0.604236 0.071 Uiso 0.3333 1 calc R U P A -1 C_1 C 1.33(2) -0.164(16) 0.601(2) 0.059(8) Uani 0.3333 1 d D U P A -1 O_1 O 1.325132 -0.379543 0.625274 0.056 Uani 0.3333 1 d D U P A -1 OXT_1 O 1.30(4) -0.19(3) 0.557(2) 0.062(11) Uani 0.3333 1 d D U P A -1 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 Pb1 0.0524(17) 0.0524(17) 0.047(2) 0.000 0.000 0.0262(8) I1 0.033(3) 0.033(3) 0.032(3) 0.000 0.000 0.0167(15) I2 0.040(4) 0.040(4) 0.039(4) 0.000 0.000 0.020(2) N_1 0.046(16) 0.064(14) 0.064(14) -0.002(12) -0.001(14) 0.024(13) CA_1 0.044(15) 0.064(11) 0.065(13) -0.002(11) 0.000(13) 0.023(11) C_1 0.044(15) 0.064(11) 0.066(12) -0.002(9) 0.001(12) 0.023(10) O_1 0.025 0.065 0.074 0.004 0.006 0.019 OXT_1 0.042(18) 0.066(17) 0.066(12) -0.003(12) 0.003(15) 0.020(16) _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 Pb1 I2 3.189(5) 1_665 ? Pb1 I2 3.189(5) 1_655 ? Pb1 I2 3.189(5) . ? Pb1 I1 3.256(6) . ? Pb1 I1 3.256(6) 1_665 ? Pb1 I1 3.256(6) 1_565 ? I1 N_1 2.13(18) . ? N_1 CA_1 1.47(7) . ? CA_1 C_1 1.54(4) . ? CA_1 HAA_1 0.9900 . ? CA_1 HAAB_1 0.9900 . ? C_1 O_1 1.21(3) . ? C_1 OXT_1 1.31(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 I2 Pb1 I2 90.56(18) 1_665 1_655 ? I2 Pb1 I2 90.56(18) 1_665 . ? I2 Pb1 I2 90.56(18) 1_655 . ? I2 Pb1 I1 178.3(2) 1_665 . ? I2 Pb1 I1 90.61(9) 1_655 . ? I2 Pb1 I1 90.61(9) . . ? I2 Pb1 I1 90.61(9) 1_665 1_665 ? I2 Pb1 I1 90.61(9) 1_655 1_665 ? I2 Pb1 I1 178.3(2) . 1_665 ? I1 Pb1 I1 88.2(2) . 1_665 ? I2 Pb1 I1 90.61(9) 1_665 1_565 ? I2 Pb1 I1 178.3(2) 1_655 1_565 ? I2 Pb1 I1 90.61(9) . 1_565 ? I1 Pb1 I1 88.2(2) . 1_565 ? I1 Pb1 I1 88.2(2) 1_665 1_565 ? N_1 I1 Pb1 139(4) . . ? N_1 I1 Pb1 131(5) . 1_545 ? Pb1 I1 Pb1 88.2(2) . 1_545 ? N_1 I1 Pb1 82(4) . 1_445 ? Pb1 I1 Pb1 88.2(2) . 1_445 ? Pb1 I1 Pb1 88.2(2) 1_545 1_445 ? Pb1 I2 Pb1 90.56(18) 1_445 1_455 ? Pb1 I2 Pb1 90.56(18) 1_445 . ? Pb1 I2 Pb1 90.56(18) 1_455 . ? CA_1 N_1 I1 123(10) . . ? N_1 CA_1 C_1 105(6) . . ? N_1 CA_1 HAA_1 110.8 . . ? C_1 CA_1 HAA_1 110.9 . . ? N_1 CA_1 HAAB_1 110.6 . . ? C_1 CA_1 HAAB_1 110.7 . . ? HAA_1 CA_1 HAAB_1 108.8 . . ? O_1 C_1 OXT_1 125(5) . . ? O_1 C_1 CA_1 123(5) . . ? OXT_1 C_1 CA_1 113(5) . . ? _refine_diff_density_max 3.622 _refine_diff_density_min -4.504 _refine_diff_density_rms 0.913 _shelx_res_file ; TITL ZNZ5655_0m_b.res in R3 znz5655_0m_b_sq.res created by SHELXL-2018/3 at 14:02:56 on 13-Dec-2020 REM Old TITL ZNZ5655_0m in R-3 REM SHELXT solution in R3 REM R1 0.107, Rweak 0.003, Alpha 0.001, Orientation as input REM Flack x = 0.456 ( 0.055 ) from Parsons' quotients REM Formula found by SHELXT: N O Pb3 CELL 1.34139 4.5319 4.5319 29.6290 90.000 90.000 120.000 ZERR 3.000 0.0003 0.0003 0.0023 0.000 0.000 0.000 LATT -3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SFAC C H I N O PB UNIT 6 6 6 3 6 3 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! DFIX_GLY 1.450 0.051 CA N DFIX_GLY 1.530 0.030 C CA DFIX_GLY 1.214 0.022 C O DFIX_GLY 1.307 0.024 C OXT DANG_GLY 2.385 0.066 C N DANG_GLY 2.433 0.047 CA O DANG_GLY 2.357 0.052 CA OXT DANG_GLY 2.222 0.034 O OXT FLAT_GLY C O OXT CA SIMU_GLY 0.01 0.02 2.5 N > OXT RIGU_GLY N > OXT SAME_GLY N > OXT ISOR_GLY 0.02 N > OXT DELU_GLY 0.01 N > OXT TEMP -80.140 L.S. 5 0 0 BOND $H TWIN size 0.1 0.1 0.1 ACTA FMAP 2 PLAN 500 ABIN WGHT 0.080000 220.000000 BASF 0.52815 FVAR 0.39255 PB1 6 2.000000 1.000000 0.784845 10.33333 0.05239 0.05239 = 0.04664 0.00000 0.00000 0.02619 I1 3 1.666667 0.333333 0.719423 10.33333 0.03343 0.03343 = 0.03166 0.00000 0.00000 0.01672 I2 3 1.333333 0.666667 0.846374 10.33333 0.03991 0.03991 = 0.03876 0.00000 0.00000 0.01995 RESI GLY 1 PART -1 10.3333 N 4 1.289866 0.110441 0.667973 10.33330 0.04555 0.06379 = 0.06415 -0.00215 -0.00059 0.02403 CA 1 1.367130 0.171484 0.619385 10.33330 0.04378 0.06408 = 0.06466 -0.00195 0.00013 0.02340 AFIX 23 HAA 2 1.602236 0.361759 0.614606 10.33330 -1.20000 HAAB 2 1.206161 0.226935 0.604236 10.33330 -1.20000 AFIX 0 C 1 1.327230 -0.164183 0.601099 10.33330 0.04381 0.06414 = 0.06561 -0.00244 0.00114 0.02339 AFIX 1 O 5 1.325132 -0.379543 0.625274 10.33330 0.02451 0.06495 = 0.07422 0.00369 0.00641 0.01910 AFIX 0 OXT 5 1.296782 -0.187385 0.557251 10.33330 0.04212 0.06650 = 0.06587 -0.00347 0.00304 0.01959 PART 0 RESI 0 HKLF 4 REM ZNZ5655_0m_b.res in R3 REM wR2 = 0.275411, GooF = S = 1.14148, Restrained GooF = 1.02698 for all data REM R1 = 0.087568 for 503 Fo > 4sig(Fo) and 0.094469 for all 515 data REM 47 parameters refined using 120 restraints END WGHT 0.1600 60.2822 REM Highest difference peak 3.622, deepest hole -4.504, 1-sigma level 0.913 Q1 1 1.6168 0.4003 0.7052 11.00000 0.05 3.62 Q2 1 1.2725 0.7108 0.8220 11.00000 0.05 3.29 Q3 1 1.0000 0.0000 0.7195 10.33333 0.05 2.76 Q4 1 2.0621 1.1850 0.8058 11.00000 0.05 2.75 Q5 1 1.4165 0.8081 0.8613 11.00000 0.05 2.74 Q6 1 1.3149 -0.2578 0.6886 11.00000 0.05 2.50 Q7 1 1.0000 0.0000 0.6050 10.33333 0.05 2.46 Q8 1 1.3333 -0.3333 0.5622 10.33333 0.05 2.44 Q9 1 1.8519 1.0493 0.7617 11.00000 0.05 2.26 Q10 1 1.0000 0.0000 0.6733 10.33333 0.05 2.15 Q11 1 1.3333 -0.3333 0.5145 10.33333 0.05 2.06 Q12 1 1.3333 0.6667 0.7775 10.33333 0.05 2.02 Q13 1 1.6667 0.3333 0.7901 10.33333 0.05 1.95 Q14 1 1.1255 0.1340 0.5889 11.00000 0.05 1.95 Q15 1 2.0963 1.2220 0.7618 11.00000 0.05 1.91 Q16 1 1.3333 0.6667 0.7302 10.33333 0.05 1.77 Q17 1 1.5804 0.4304 0.7489 11.00000 0.05 1.68 Q18 1 1.1121 -0.1087 0.5458 11.00000 0.05 1.68 Q19 1 1.4843 0.2297 0.5712 11.00000 0.05 1.61 Q20 1 1.2003 0.0533 0.6302 11.00000 0.05 1.54 Q21 1 1.1866 -0.5216 0.6448 11.00000 0.05 1.44 Q22 1 1.4205 -0.1389 0.7339 11.00000 0.05 1.38 Q23 1 2.4524 1.0685 0.7847 11.00000 0.05 1.31 Q24 1 1.0000 0.0000 0.5032 10.33333 0.05 1.29 Q25 1 2.0728 0.6259 0.7811 11.00000 0.05 1.26 Q26 1 1.5471 0.1123 0.6624 11.00000 0.05 1.22 Q27 1 1.4319 0.2602 0.6642 11.00000 0.05 1.17 Q28 1 1.4630 0.3219 0.6189 11.00000 0.05 1.03 Q29 1 1.5102 -0.0065 0.5249 11.00000 0.05 0.90 Q30 1 1.5275 0.4309 0.8332 11.00000 0.05 0.90 Q31 1 2.1778 1.4200 0.7738 11.00000 0.05 0.72 Q32 1 1.3382 0.2992 0.7092 11.00000 0.05 0.48 ; _shelx_res_checksum 22085 _shelx_hkl_file ; -5 1 0 1313.37 100.39 5 -1 0 1251.57 84.19 -4 5 0 1227.08 84.09 -1 -4 0 1203.98 85.29 1 -5 0 1266.97 83.19 -5 4 0 1215.48 82.39 4 1 0 1275.57 82.59 1 -5 0 1211.28 82.19 -4 -1 0 1103.09 94.59 -4 -1 0 1269.07 85.29 -6 3 0 762.92 59.99 -3 -3 0 596.84 46.60 1 -1 -1 374.26 24.00 1 -1 -1 314.67 24.10 -1 0 -1 380.86 24.40 0 1 -1 362.36 23.70 -1 0 -1 372.46 24.70 0 1 -1 354.56 23.90 -1 1 1 340.97 24.20 -1 1 1 342.17 24.20 1 0 1 331.27 24.00 1 0 1 346.57 24.10 -1 1 1 346.27 24.00 3 -2 -1 85.79 6.90 -1 3 -1 93.19 7.10 -2 -1 -1 90.49 8.60 -2 -1 -1 89.59 8.10 3 -2 -1 95.39 7.60 -2 -1 -1 113.09 22.90 -1 3 -1 98.89 6.60 -3 2 1 98.19 7.90 1 -3 1 80.79 7.50 2 1 1 89.19 6.70 -3 2 1 94.79 7.60 -3 2 1 87.99 7.60 1 -3 1 99.39 6.60 2 1 1 101.39 7.00 -3 2 1 102.59 6.80 1 -3 1 76.49 11.20 -3 2 1 95.69 7.00 -2 2 -1 168.68 11.00 2 0 -1 175.98 11.40 2 0 -1 149.59 10.90 0 -2 -1 147.69 12.10 -2 2 -1 149.59 11.20 -2 2 -1 170.58 11.70 0 -2 -1 150.28 11.20 2 0 -1 151.98 11.40 0 -2 -1 162.18 10.80 -2 2 -1 163.98 11.60 0 2 1 162.68 10.90 -2 0 1 142.39 12.40 2 -2 1 154.78 10.70 -2 0 1 173.48 11.90 2 -2 1 169.18 11.70 0 2 1 133.19 10.80 2 -2 1 138.59 11.00 0 2 1 152.68 11.10 -2 0 1 166.48 12.30 -2 5 -1 24.10 2.30 5 -3 -1 23.60 2.60 -3 -2 -1 23.20 4.10 -3 -2 -1 17.90 4.90 -5 3 1 23.80 2.10 3 2 1 23.50 1.90 2 -5 1 21.80 1.90 2 -5 1 20.70 2.60 -3 1 -1 77.69 7.90 -3 1 -1 103.89 7.80 1 2 -1 84.89 6.40 2 -3 -1 77.59 7.90 2 -3 -1 90.79 6.40 -3 1 -1 94.69 6.50 -3 1 -1 86.29 6.50 -1 -2 1 78.99 7.90 3 -1 1 102.89 7.70 3 -1 1 88.59 6.70 -2 3 1 96.19 6.70 -1 -2 1 84.89 7.60 -1 -2 1 94.39 6.30 -1 -2 1 88.29 16.00 -2 3 1 87.89 6.90 -2 3 1 100.59 6.60 -1 -3 -1 47.70 5.50 -1 -3 -1 48.10 3.70 4 -1 -1 52.89 4.20 -3 4 -1 54.09 3.90 -1 -3 -1 42.60 7.70 -4 1 1 54.89 14.70 3 -4 1 40.30 4.70 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394.76 28.40 -5 2 2 433.36 41.90 3 -5 2 393.66 28.20 3 -5 2 412.66 29.10 -4 1 -2 1112.89 73.79 3 -4 -2 1076.09 72.19 -4 1 -2 1145.59 91.49 -4 1 -2 1143.49 74.89 4 -1 2 1090.09 72.69 -1 -3 2 1057.99 73.79 -3 4 2 1104.59 72.49 -1 -3 2 976.10 76.59 -1 -3 2 1045.60 72.19 -1 -3 2 984.20 81.49 4 0 -2 659.43 43.90 -4 4 -2 663.33 43.90 0 -4 -2 688.73 45.40 -4 4 -2 599.34 44.30 0 -4 -2 674.53 43.60 -4 0 2 639.94 45.60 -4 0 2 594.54 61.79 5 -5 -2 135.69 11.70 -5 5 2 159.08 11.00 5 0 2 165.08 11.00 0 -5 2 166.48 11.50 2 -5 -2 386.46 27.90 -5 3 -2 375.66 27.90 -5 3 -2 429.36 27.00 2 -5 -2 416.36 26.80 5 -3 2 390.56 27.50 -2 5 2 412.66 27.30 -3 -2 2 408.36 28.70 -3 -2 2 341.67 34.20 -2 -2 -3 1214.68 91.89 -2 -2 -3 1308.07 92.89 -2 4 -3 1419.36 90.19 4 -2 -3 1445.16 90.49 -4 2 3 1434.46 90.29 2 2 3 1234.98 90.09 -4 2 3 1421.26 91.59 2 -4 3 1236.78 90.89 -3 0 -3 2181.48 144.09 0 3 -3 2145.19 140.59 -3 0 -3 1860.41 157.88 3 -3 -3 2021.80 140.89 3 -3 -3 2095.39 139.99 -3 3 3 2131.49 140.59 0 -3 3 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0.00 0 5 1 0.00 0.00 -5 3 1 0.00 0.00 -3 6 0 0.00 0.00 -1 5 0 0.00 0.00 -4 5 0 0.00 0.00 0 3 3 0.00 0.00 -3 6 3 0.00 0.00 -1 1 4 0.00 0.00 -4 5 12 0.00 0.00 0 3 15 0.00 0.00 1 1 18 0.00 0.00 0 1 23 0.00 0.00 -1 1 28 0.00 0.00 -3 2 34 0.00 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 201118) # 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 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL ZNZ5655_0m_b R 3 :h R = 0.09 CELL 4.5319 4.5319 29.6290 90.00 90.00 120.00 SPGR R3 # Solvent Accessible Volume = 0 # Electrons Found in S.A.V. = 0 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others Q101 1.001 1.000 0.969 ! 3.47 eA-3 Q102 0.748 0.247 0.141 ! 2.92 eA-3 Q103 0.753 0.488 0.139 ! 2.92 eA-3 Q104 0.999 1.016 0.594 ! 2.87 eA-3 Q105 0.651 0.317 0.274 ! 2.79 eA-3 Q106 0.624 0.164 0.093 ! 2.77 eA-3 Q107 0.998 0.880 0.757 ! 2.74 eA-3 Q108 0.885 0.078 0.804 ! 2.49 eA-3 Q109 1.000 1.029 0.063 ! 2.46 eA-3 Q110 0.999 1.012 0.719 ! 2.37 eA-3 Q111 0.947 0.063 0.154 ! 2.32 eA-3 Q112 1.001 1.017 0.625 ! 2.31 eA-3 Q113 0.241 0.491 0.041 ! 2.27 eA-3 Q114 0.999 1.019 0.500 ! 2.23 eA-3 Q115 0.209 0.560 0.077 ! 2.15 eA-3 Q116 0.071 0.099 0.195 ! 2.09 eA-3 Q117 0.639 0.325 0.180 ! 2.04 eA-3 Q118 1.002 0.953 0.851 ! 2.04 eA-3 Q119 1.000 1.022 0.281 ! 1.84 eA-3 Q120 0.248 0.571 0.688 ! 1.68 eA-3 Q121 0.999 0.976 0.899 ! 1.59 eA-3 Q122 0.443 0.811 0.211 ! 1.56 eA-3 Q123 1.001 0.990 0.672 ! 1.46 eA-3 Q124 0.764 0.850 0.071 ! 1.32 eA-3 Q125 1.000 0.997 0.109 ! 1.31 eA-3 Q126 0.455 0.256 0.618 ! 1.23 eA-3 Q127 0.554 0.842 0.163 ! 1.21 eA-3 Q128 0.878 0.413 0.666 ! 1.08 eA-3 Q129 0.766 0.676 0.454 ! 1.07 eA-3 Q130 0.435 0.199 0.572 ! 1.06 eA-3 Q131 0.999 1.014 0.453 ! 0.98 eA-3 Q132 0.547 0.931 0.783 ! 0.92 eA-3 Q133 0.181 0.362 0.556 ! 0.87 eA-3 Q134 0.065 0.372 0.906 ! 0.77 eA-3 Q135 0.421 0.469 0.000 ! 0.74 eA-3 Q136 0.067 0.512 0.343 ! 0.69 eA-3 Q137 0.234 0.939 0.330 ! 0.51 eA-3 ) ; _shelx_fab_checksum 91944