data_1 _audit_creation_date 2022-02-04 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2018/1' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '0.25(Mg4 P8 Si4)' _chemical_formula_sum 'Mg P2 Si' _chemical_formula_weight 114.34 _chemical_absolute_configuration ? _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Mg' 'Mg' 0.1475 0.1378 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.2148 0.2489 '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 'tetragonal' _space_group_IT_number 122 _space_group_name_H-M_alt 'I -4 2 d' _space_group_name_Hall 'I -4 2bw' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y, -z+3/4' 'x+1/2, -y, -z+3/4' '-y+1/2, -x, z+3/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1, y+1/2, -z+5/4' 'x+1, -y+1/2, -z+5/4' '-y+1, -x+1/2, z+5/4' 'y+1, x+1/2, z+5/4' _cell_length_a 5.7156(5) _cell_length_b 5.7156(5) _cell_length_c 10.074(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 329.11(10) _cell_formula_units_Z 4 _cell_measurement_reflns_used 339 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 58.7490 _cell_measurement_theta_min 7.2490 _shelx_estimated_absorpt_T_max 0.499 _shelx_estimated_absorpt_T_min 0.353 _exptl_absorpt_coefficient_mu 9.737 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.20042 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 2.308 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 224 _exptl_crystal_size_max 0.135 _exptl_crystal_size_mid 0.094 _exptl_crystal_size_min 0.083 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0141 _diffrn_reflns_av_unetI/netI 0.0198 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.958 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 395 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.958 _diffrn_reflns_theta_full 53.595 _diffrn_reflns_theta_max 60.122 _diffrn_reflns_theta_min 7.754 _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.958 _diffrn_measurement_device_type 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.3414 _diffrn_source ? _reflns_Friedel_coverage 0.600 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.958 _reflns_number_gt 172 _reflns_number_total 175 _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 ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.596 _refine_diff_density_min -0.659 _refine_diff_density_rms 0.207 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.1(5) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.212 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 11 _refine_ls_number_reflns 175 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0330 _refine_ls_R_factor_gt 0.0328 _refine_ls_restrained_S_all 1.212 _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^)+(0.0538P)^2^+0.1838P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0862 _refine_ls_wR_factor_ref 0.0866 _refine_special_details ? _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.9(5) 0.1(5) ; _atom_sites_solution_hydrogens . _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 P001 P 0.750000 0.2929(3) 0.375000 0.0080(5) Uani 1 2 d S T P . . Si02 Si 0.500000 0.500000 0.500000 0.0068(6) Uani 1 4 d S T P . . Mg03 Mg 0.500000 0.000000 0.250000 0.0124(8) Uani 1 4 d S T P . . 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 P001 0.0062(7) 0.0058(7) 0.0120(8) 0.000 0.0016(6) 0.000 Si02 0.0061(8) 0.0061(8) 0.0082(11) 0.000 0.000 0.000 Mg03 0.0085(10) 0.0085(10) 0.0200(16) 0.000 0.000 0.000 _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 P001 Si02 2.2424(8) 5_655 ? P001 Si02 2.2424(8) . ? P001 Mg03 2.5359(10) . ? P001 Mg03 2.5359(10) 5_655 ? 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 Si02 P001 Si02 116.29(6) 5_655 . ? Si02 P001 Mg03 115.381(16) . 5_655 ? Si02 P001 Mg03 105.562(10) 5_655 5_655 ? Si02 P001 Mg03 115.381(16) 5_655 . ? Si02 P001 Mg03 105.562(10) . . ? Mg03 P001 Mg03 97.36(5) . 5_655 ? P001 Si02 P001 111.67(3) 4_656 3_566 ? P001 Si02 P001 111.67(3) 2_665 . ? P001 Si02 P001 108.384(15) 3_566 . ? P001 Si02 P001 108.384(15) 4_656 2_665 ? P001 Si02 P001 108.384(14) 4_656 . ? P001 Si02 P001 108.384(15) 3_566 2_665 ? P001 Mg03 P001 120.45(3) . 2_655 ? P001 Mg03 P001 104.276(12) 2_655 11 ? P001 Mg03 P001 104.276(13) . 11 ? P001 Mg03 P001 104.276(12) . 12_545 ? P001 Mg03 P001 120.45(3) 12_545 11 ? P001 Mg03 P001 104.276(12) 2_655 12_545 ? _shelx_res_file ; TITL 1_a.res in I-42d 1.res created by SHELXL-2018/1 at 22:15:49 on 04-Feb-2022 REM Old TITL 1_a.res in I-42d REM SHELXT solution in I-42d REM R1 0.051, Rweak 0.002, Alpha 0.000, Orientation as input REM Flack x = -0.031 ( 0.330 ) from Parsons' quotients REM Formula found by SHELXT: Mg P2 Si CELL 1.3414 5.7156 5.7156 10.0744 90 90 90 ZERR 4 0.0005 0.0005 0.0024 0 0 0 LATT -2 SYMM -X,-Y,+Z SYMM +Y,-X,-Z SYMM -Y,+X,-Z SYMM 0.5-X,+Y,0.75-Z SYMM 0.5+X,-Y,0.75-Z SYMM 0.5-Y,-X,0.75+Z SYMM 0.5+Y,+X,0.75+Z SFAC Mg P Si DISP Mg 0.1475 0.1378 1037.6903 DISP P 0.2596 0.3354 2524.1876 DISP Si 0.2148 0.2489 1925.3355 UNIT 4 8 4 L.S. 18 PLAN 5 SIZE 0.083 0.094 0.135 list 4 fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 3 3 10 OMIT 0 3 5 OMIT 2 2 8 REM REM REM WGHT 0.053800 0.183800 BASF 0.11604 FVAR 0.75763 P001 2 0.750000 0.292934 0.375000 10.50000 0.00622 0.00576 = 0.01197 0.00000 0.00163 0.00000 SI02 3 0.500000 0.500000 0.500000 10.25000 0.00611 0.00611 = 0.00822 0.00000 0.00000 0.00000 MG03 1 0.500000 0.000000 0.250000 10.25000 0.00852 0.00852 = 0.02002 0.00000 0.00000 0.00000 HKLF 4 REM 1_a.res in I-42d REM R1 = 0.0328 for 172 Fo > 4sig(Fo) and 0.0330 for all 175 data REM 11 parameters refined using 0 restraints END WGHT 0.0538 0.1838 REM Highest difference peak 0.596, deepest hole -0.659, 1-sigma level 0.207 Q1 1 0.9874 0.2061 0.3748 11.00000 0.05 0.60 Q2 1 0.5504 0.7490 0.5014 11.00000 0.05 0.58 Q3 1 0.4946 -0.2367 0.2470 11.00000 0.05 0.54 Q4 1 0.8827 0.1389 0.3715 11.00000 0.05 0.54 Q5 1 0.9758 0.3544 0.3732 11.00000 0.05 0.52 ; _shelx_res_checksum 41279 _shelx_hkl_file ; 0 0 -2 0.77 2.48 0 0 4 72.41 8.56 0 0 6 0.86 3.10 0 0 8 7880.75 83.07 0 0 10 0.68 4.02 0 0 12 36.00 15.63 0 -1 1 197.63 9.01 0 1 -3 50.09 6.48 1 0 -3 46.55 5.62 1 0 3 48.26 7.08 0 -1 -5 14.16 3.08 0 1 5 25.82 7.45 1 0 5 20.36 7.24 0 1 -5 11.47 4.51 1 0 7 75.46 7.14 0 -1 7 71.67 6.26 -1 0 7 90.00 7.70 0 1 9 89.79 10.17 -1 0 9 104.28 10.60 1 0 9 91.31 9.73 0 -1 9 89.66 9.29 0 -1 11 2.81 7.66 0 1 11 -0.42 2.84 1 0 11 -1.47 3.20 0 1 11 -2.98 8.10 -1 0 11 4.60 13.29 1 -1 12 -1.18 7.56 -1 1 12 4.26 9.06 -1 1 10 1704.04 37.17 -1 1 10 1702.98 82.85 1 -1 8 -0.35 2.24 -1 1 8 -1.20 6.53 1 -1 6 3977.94 44.43 -1 1 6 3914.63 69.17 -1 -1 -6 3910.28 57.66 -1 -1 -4 -1.94 3.30 -1 1 4 -0.76 2.30 1 1 -4 -0.51 2.40 1 -1 4 -0.21 2.18 -1 1 2 8544.30 51.16 1 -1 0 1.18 1.08 -1 -1 2 8538.82 77.72 -1 1 -2 8446.27 74.00 -1 -1 4 0.92 2.42 -1 -1 4 -0.32 1.79 -1 1 -4 0.59 3.86 -1 -1 6 3888.38 41.48 -1 -1 8 -3.65 6.82 1 1 10 1683.73 37.52 -1 -1 10 1863.20 87.54 -1 -1 12 5.32 8.87 1 1 12 1.44 8.09 -2 0 0 25.93 2.55 0 2 0 23.16 4.43 0 -2 2 16.87 4.68 2 0 -2 16.51 2.37 2 0 2 16.21 4.20 2 0 -4 9997.88 86.93 2 0 4 9983.94 121.13 -2 0 -4 9936.99 93.83 -2 0 4 9949.18 85.86 0 -2 4 9999.00 119.31 -2 0 4 9820.40 144.41 0 -2 -6 3.81 2.58 -2 0 6 6.51 2.03 -2 0 6 7.57 8.76 2 0 6 9.89 2.91 -2 0 6 11.59 3.86 2 0 8 10.37 3.87 -2 0 8 10.15 3.06 -2 0 8 5.54 7.05 0 -2 10 -1.33 7.26 2 0 10 3.88 3.30 -2 0 10 1.73 9.40 0 2 10 2.92 2.43 0 2 10 2.59 7.28 0 2 12 1549.42 62.84 0 2 12 1604.71 28.70 0 -2 12 1581.14 64.15 -1 2 11 91.87 7.54 1 -2 11 78.35 15.06 -1 2 11 82.83 17.11 -2 1 9 70.61 17.97 -2 1 9 79.48 6.74 -1 -2 -7 95.36 9.78 -1 2 7 88.97 17.61 -2 -1 -7 107.09 12.33 -2 1 7 103.69 7.22 2 -1 7 120.86 8.83 -2 1 7 107.34 19.19 -2 1 5 245.85 26.25 -1 2 5 259.27 16.46 2 -1 5 209.41 9.30 -2 -1 -5 253.83 16.60 -1 2 5 216.91 19.68 2 1 -5 227.68 17.11 -1 -2 -5 208.05 12.21 -1 2 3 322.22 11.27 -2 -1 -3 280.91 13.68 -1 2 3 301.26 18.71 1 -2 3 274.33 16.02 2 -1 3 297.68 8.63 -1 -2 -3 301.24 8.25 2 1 -1 243.45 11.92 -2 -1 -1 293.94 7.52 -2 -1 -1 292.39 11.43 1 -2 1 301.78 15.65 1 2 -1 264.53 13.99 -1 2 1 329.21 12.64 -2 1 -1 310.56 8.10 -1 -2 3 291.47 8.08 -1 -2 3 271.95 18.79 -1 2 -3 302.09 17.79 -1 -2 5 208.85 19.00 -2 -1 5 277.21 26.62 -2 -1 5 269.18 20.25 -1 -2 7 99.04 17.45 -2 -1 7 101.16 17.99 2 1 9 80.54 8.74 -2 -1 9 71.33 18.64 -1 -2 9 83.45 21.45 1 2 11 65.65 13.81 -1 -2 11 65.41 16.27 2 1 11 103.45 9.19 -2 -2 -8 3098.59 62.14 -2 2 8 3049.83 94.60 -2 -2 -6 2.42 3.95 -2 2 6 -1.13 6.52 -2 -2 -4 4.68 3.33 2 -2 2 0.35 1.85 -2 -2 -2 -0.33 1.69 -2 2 2 -0.17 1.63 -2 -2 -2 0.45 1.27 2 2 0 9262.28 109.05 -2 -2 0 9259.78 52.07 -2 2 0 9247.02 65.59 -2 2 0 9279.15 57.35 -2 2 -2 -0.34 1.23 -2 2 -2 0.43 1.94 -2 -2 2 0.17 1.65 -2 -2 6 1.04 6.81 -2 -2 8 2751.93 85.12 2 2 10 -0.86 2.86 2 2 12 7.06 3.24 -3 0 -1 337.47 10.70 0 3 -1 317.40 12.80 3 0 1 326.31 15.74 0 3 -3 452.29 16.36 -3 0 -3 437.17 13.31 3 0 5 205.00 7.42 0 3 7 97.21 14.97 0 -3 7 99.58 15.18 3 0 7 98.04 6.58 3 0 9 47.13 5.87 0 -3 9 72.66 21.39 0 3 9 46.71 15.03 -3 0 -11 206.56 11.99 0 3 11 142.28 9.07 -3 -1 -10 1165.33 29.38 -1 -3 -8 20.04 6.43 -1 3 8 28.57 12.77 -3 -1 -6 2229.07 54.63 -1 -3 -6 2178.00 47.02 -1 -3 -4 42.37 3.97 1 3 -4 50.31 6.20 -3 -1 -4 40.62 7.34 -3 -1 -4 37.25 4.48 -3 -1 -2 3817.79 56.91 -3 1 2 3781.07 34.17 -1 3 2 3749.67 57.63 -3 -1 -2 3735.63 34.66 1 3 -2 3763.55 39.54 -1 3 2 3783.28 41.11 -3 -1 0 67.56 7.27 -3 1 0 62.59 5.43 -1 3 0 56.93 6.26 1 3 0 70.27 5.07 -1 3 -2 3743.06 49.46 -3 1 -2 3807.53 35.48 -1 3 -2 3720.12 67.44 -1 -3 4 37.19 3.79 -3 1 -4 36.97 4.35 -1 -3 6 2318.12 73.22 -1 -3 8 27.49 11.68 3 1 8 23.55 4.28 -3 1 -10 1195.88 29.82 3 1 10 1135.45 28.76 -3 -2 -11 74.88 6.76 -2 -3 -9 276.42 12.83 -3 -2 -9 308.01 14.73 -2 -3 -7 361.33 23.51 -3 -2 -7 338.43 23.11 -3 -2 -7 369.60 15.21 -3 -2 -5 270.73 19.44 -2 -3 -5 262.62 10.42 -2 -3 -5 303.28 19.17 -3 -2 -5 283.97 12.25 -3 2 3 333.31 12.63 -3 -2 -3 332.86 10.78 -2 -3 -3 355.07 12.34 2 -3 3 336.71 23.06 -3 -2 -3 319.88 19.28 -3 -2 -1 607.02 14.54 3 2 -1 587.21 30.79 -3 2 1 587.43 17.29 -2 3 1 597.44 17.91 -3 -2 -1 617.38 22.87 -2 -3 -1 592.63 15.92 -2 3 -1 610.31 21.32 -3 2 -1 591.44 19.47 -3 -2 1 585.67 19.68 -3 2 -1 606.57 14.55 -2 3 -1 645.80 24.50 -3 2 -3 350.07 11.23 -2 -3 3 350.10 11.98 -2 3 -3 374.20 23.56 -3 2 -5 293.17 12.65 -3 2 -7 373.01 15.80 -3 2 -9 298.25 14.66 3 2 9 309.09 16.38 -3 2 -11 74.24 6.57 2 3 11 89.19 8.84 -3 -3 -8 0.29 2.28 -3 -3 -8 -2.52 5.48 -3 -3 -6 1726.95 54.91 -3 -3 -6 1784.48 29.81 -3 -3 -4 -2.17 4.39 -3 -3 -4 0.24 2.00 -3 -3 -2 2489.45 53.05 -3 3 2 2534.13 41.99 -3 3 0 1.82 3.33 -3 3 -2 2530.35 47.04 -3 3 -6 1685.41 29.48 3 3 10 1629.29 49.38 0 4 0 5450.83 51.48 -4 0 -2 161.11 9.05 0 4 2 162.27 10.71 0 4 -2 156.84 11.11 -4 0 -4 39.60 5.05 0 4 -4 30.28 5.89 0 4 -6 91.62 9.57 -4 0 -6 94.01 7.73 -4 0 -8 2722.94 44.98 0 4 -8 2659.72 50.90 -4 0 -10 58.00 6.85 -4 -1 -9 265.28 13.97 -4 -1 -7 295.90 14.34 -1 -4 -7 250.59 17.81 -1 -4 -5 348.90 12.97 -4 -1 -5 347.07 14.74 -4 -1 -3 342.23 20.87 -1 4 3 366.34 16.00 -1 -4 -3 367.14 13.56 -4 -1 -3 368.41 13.93 -4 1 1 431.66 12.00 -4 -1 -1 476.30 22.26 -1 -4 -1 466.78 15.12 -1 4 1 431.44 15.79 -4 1 -1 462.25 15.43 -1 4 -1 512.80 21.77 -4 1 -3 385.99 14.22 -1 -4 3 367.28 13.30 -1 -4 5 345.20 13.03 -4 1 -5 324.90 14.33 -1 4 -5 360.80 20.42 -4 1 -7 299.59 14.60 -1 4 -7 313.80 20.20 -4 1 -9 267.45 14.12 -1 4 -9 287.06 19.16 -4 -2 -10 23.03 4.04 -2 -4 -8 11.13 5.97 -4 -2 -8 16.90 4.01 -2 -4 -6 49.42 11.00 -4 -2 -6 50.34 10.25 -4 -2 -6 59.80 6.61 -4 -2 -4 3865.60 80.29 -4 -2 -4 3936.35 47.06 -2 -4 -4 3965.18 47.48 -2 4 2 68.30 7.14 -4 -2 -2 66.43 10.63 -4 2 2 76.70 6.76 -2 -4 -2 71.83 6.95 -4 -2 0 90.68 10.87 -2 -4 0 81.75 6.69 -4 2 0 91.78 8.39 -4 2 -2 64.29 7.46 -2 4 -2 82.71 9.64 -2 -4 2 65.82 6.12 -4 2 -4 3938.63 47.12 -2 4 -4 3953.61 66.97 -2 -4 4 3892.54 47.09 -4 2 -6 62.46 6.85 -2 4 -6 54.14 9.68 -4 2 -8 19.29 4.37 -2 4 -8 22.92 7.39 -4 2 -10 20.15 3.90 -2 4 -10 26.04 7.62 -3 -4 -7 292.23 24.90 -4 -3 -7 245.73 21.13 -4 -3 -7 262.15 11.87 -4 -3 -5 586.86 18.12 -3 -4 -5 564.58 32.15 -4 -3 -3 691.18 35.36 -3 4 3 605.52 23.38 -4 3 1 484.02 19.42 -4 -3 -1 527.12 27.98 -4 3 -1 480.66 20.92 -3 4 -1 473.13 23.08 -4 -3 1 490.46 23.04 -4 3 -3 603.24 25.16 -3 4 -3 580.02 26.30 -4 3 -5 563.15 26.99 -4 3 -5 583.53 18.12 -3 4 -7 259.27 18.28 -4 3 -9 175.81 13.58 -3 4 -9 198.94 14.71 -4 -4 -6 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2 -5 505.72 23.63 -5 2 -5 541.05 20.01 -2 5 -5 511.31 27.29 -5 2 -7 226.96 12.23 -2 5 -7 230.28 18.39 -3 -5 -6 781.28 39.03 -5 -3 -4 52.08 11.34 -5 -3 -2 1141.98 43.06 -3 -5 -2 1200.37 43.54 -5 -3 0 56.70 8.97 -3 5 0 75.41 8.74 -5 3 0 74.52 7.80 -5 3 -2 1096.06 31.71 -5 3 -2 1084.45 29.15 -5 3 -4 55.02 8.76 -5 3 -6 825.69 30.34 -3 5 -6 814.54 32.16 -3 5 -8 32.48 6.96 -5 -4 -5 277.63 21.33 -5 -4 -3 373.75 26.45 -4 -5 -3 402.25 27.74 -5 -4 -1 518.71 25.81 -4 5 1 545.99 21.87 -5 4 1 549.18 20.39 -4 -5 -1 581.15 30.50 -4 5 -1 549.41 21.83 -5 4 -1 554.46 20.68 -4 5 -3 380.61 18.80 -5 4 -3 355.19 17.46 -5 4 -5 320.95 18.52 -4 5 -5 312.45 19.30 -5 5 0 -0.34 2.52 -5 5 -2 535.28 19.57 0 -6 0 124.72 9.91 0 -6 2 298.47 14.81 0 -6 -2 344.34 16.33 0 -6 4 1627.97 31.83 0 -6 -4 1640.80 31.94 0 -6 -6 201.70 14.50 -1 -6 -5 307.61 21.55 -1 -6 -3 331.89 15.71 -1 6 1 317.74 16.70 -1 -6 -1 324.73 15.59 -1 6 -1 328.48 16.86 -1 -6 3 329.31 15.35 -1 6 -3 286.95 15.34 -1 6 -5 306.07 15.51 -2 -6 -6 165.91 16.92 -2 -6 -4 138.30 15.21 -2 -6 -2 239.94 13.84 -2 6 0 1535.30 36.60 -2 -6 0 1565.35 34.48 -2 -6 2 226.48 13.52 -2 6 -2 197.64 13.12 -2 6 -4 140.61 11.30 -3 -6 -5 263.42 20.16 -3 -6 -3 275.15 20.81 -3 6 1 452.68 19.54 -3 -6 -1 463.43 25.63 -3 6 -1 426.29 18.89 -3 -6 1 401.75 21.40 -3 6 -3 306.08 15.99 -3 6 -5 252.70 13.58 -4 -6 -2 55.20 9.77 0 -7 1 122.42 9.12 0 -7 -1 127.18 9.69 0 -7 3 328.63 14.81 0 -7 -3 290.45 13.16 1 -7 2 607.82 19.16 -1 -7 -2 658.39 21.04 1 -7 0 344.46 15.30 -1 -7 0 326.59 14.37 1 -7 -2 622.86 20.06 -1 -7 2 587.21 19.16 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 89367 _olex2_submission_special_instructions 'No special instructions were received' loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.9(5) 2 0.1(5)