data_p21c _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common 'trebiskyite' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Mg1.75 Na3.39 O50.06 Ti V9' _chemical_formula_weight 1428.04 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ti' 'Ti' 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'V' 'V' 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _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, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.478(4) _cell_length_b 21.426(11) _cell_length_c 11.267(5) _cell_angle_alpha 90 _cell_angle_beta 114.572(7) _cell_angle_gamma 90 _cell_volume 2080.8(13) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4074 _cell_measurement_theta_min 2.547 _cell_measurement_theta_max 31.020 _exptl_crystal_description 'thin needle' _exptl_crystal_colour 'yellow' _exptl_crystal_density_meas 2.38 _exptl_crystal_density_method 'floatation in diiodomethane' _exptl_crystal_density_diffrn 2.279 _exptl_crystal_F_000 1376 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.015 _exptl_absorpt_coefficient_mu 2.304 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.7846 _exptl_absorpt_correction_T_max 0.8374 _exptl_absorpt_process_details 'SADABS-2015 (Krause 2015)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'rotating anode' _diffrn_measurement_device_type 'Bruker Apex II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 73712 _diffrn_reflns_av_unetI/netI 0.0147 _diffrn_reflns_av_R_equivalents 0.0178 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.547 _diffrn_reflns_theta_max 31.034 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 6642 _reflns_number_gt 6205 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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 'Apex II (Bruker-AXS, 2014)' _computing_cell_refinement 'Apex II (Bruker-AXS, 2014)' _computing_data_reduction 'Apex II (Bruker-AXS, 2014)' _computing_structure_solution 'SHELXT (Sheldrick, 2015a)' _computing_structure_refinement 'SHELXL-2016 (Sheldrick, 2015b)' _computing_molecular_graphics 'CrystalMaker (CrystalMaker, 2018)' _computing_publication_material 'SHELXL-2016 (Sheldrick, 2015b)' _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^)+(0.0491P)^2^+7.8642P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0003(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6642 _refine_ls_number_parameters 302 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0545 _refine_ls_R_factor_gt 0.0517 _refine_ls_wR_factor_ref 0.1394 _refine_ls_wR_factor_gt 0.1380 _refine_ls_goodness_of_fit_ref 1.207 _refine_ls_restrained_S_all 1.207 _refine_ls_shift/su_max 0.001 _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 V1 V 0.32978(6) 0.50080(2) 0.49912(5) 0.01502(12) Uani 0.5 1 d . . P . . Ti1 Ti 0.32978(6) 0.50080(2) 0.49912(5) 0.01502(12) Uani 0.5 1 d . . P . . V2 V 0.57734(7) 0.39802(3) 0.66229(5) 0.01880(12) Uani 1 1 d . . . . . V3 V 0.62557(6) 0.53500(2) 0.75641(5) 0.01602(12) Uani 1 1 d . . . . . V4 V 0.38391(7) 0.63678(3) 0.59245(6) 0.02116(13) Uani 1 1 d . . . . . V5 V 0.28767(7) 0.36497(3) 0.40623(6) 0.02168(13) Uani 1 1 d . . . . . Mg1 Mg 0.80202(15) 0.48153(7) 0.10219(12) 0.0205(4) Uani 0.878(6) 1 d . . P . . Na1 Na 0.1550(2) 0.35823(9) 0.82144(18) 0.0380(4) Uani 1 1 d . . . . . Na2A Na 0.0430(15) 0.2634(3) 0.5164(10) 0.062(3) Uiso 0.42(2) 1 d . . P . . Na2B Na 0.111(2) 0.2684(5) 0.5517(14) 0.060(4) Uiso 0.27(2) 1 d . . P . . O1 O 0.7009(3) 0.51173(12) 0.9074(2) 0.0208(4) Uani 1 1 d . . . . . O2 O 0.6503(3) 0.37244(13) 0.8105(2) 0.0291(5) Uani 1 1 d . . . . . O3 O 0.1474(3) 0.31632(14) 0.3694(3) 0.0326(6) Uani 1 1 d . . . . . O4 O 0.2829(4) 0.68694(14) 0.6297(3) 0.0322(6) Uani 1 1 d . . . . . O5 O 0.2408(3) 0.56379(12) 0.5427(2) 0.0214(4) Uani 1 1 d . . . . . O6 O 0.1951(3) 0.43871(12) 0.4556(2) 0.0215(4) Uani 1 1 d . . . . . O7 O 0.5654(3) 0.67913(11) 0.6267(2) 0.0219(4) Uani 1 1 d . . . . . O8 O 0.4854(3) 0.59222(11) 0.7540(2) 0.0204(4) Uani 1 1 d . . . . . O9 O 0.7679(3) 0.59134(11) 0.7554(2) 0.0204(4) Uani 1 1 d . . . . . O10 O 0.6799(3) 0.35157(11) 0.5863(2) 0.0216(4) Uani 1 1 d . . . . . O11 O 0.3989(3) 0.35295(11) 0.5854(2) 0.0225(5) Uani 1 1 d . . . . . O12 O 0.2827(2) 0.52947(11) 0.3221(2) 0.0169(4) Uani 1 1 d . . . . . O13 O 0.4562(3) 0.47163(10) 0.6771(2) 0.0170(4) Uani 1 1 d . . . . . O14 O 0.4773(2) 0.44135(10) 0.4566(2) 0.0154(4) Uani 1 1 d . . . . . OW1 O 0.9435(3) 0.41540(15) 0.0652(3) 0.0320(6) Uani 1 1 d . . . . . OW2 O 0.9832(3) 0.54949(15) 0.1408(3) 0.0300(6) Uani 1 1 d . . . . . OW3 O 0.6208(3) 0.41536(15) 0.0618(3) 0.0327(6) Uani 1 1 d . . . . . OW4 O 0.6640(3) 0.54964(15) 0.1420(3) 0.0309(6) Uani 1 1 d . . . . . OW5 O 0.8958(4) 0.46016(19) 0.2930(3) 0.0441(8) Uani 1 1 d . . . . . OW6 O 0.7415(5) 0.67792(18) 0.9585(4) 0.0536(10) Uani 1 1 d . . . . . OW7 O 0.0479(4) 0.37740(19) 0.5987(3) 0.0461(9) Uani 1 1 d . . . . . OW8 O 0.3077(6) 0.29277(19) 0.7609(5) 0.0660(13) Uani 1 1 d . . . . . OW9 O -0.0642(5) 0.2920(2) 0.7811(5) 0.0624(11) Uani 1 1 d . . . . . OW10 O 0.5656(7) 0.2800(2) 0.0939(5) 0.0757(15) Uani 1 1 d . . . . . OW11 O 0.8793(13) 0.2927(5) 0.0601(10) 0.101(5) Uiso 0.72(2) 1 d . . P . . OW12 O 0.965(3) 0.2706(11) 0.045(2) 0.093(10) Uiso 0.31(2) 1 d . . 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 V1 0.0137(2) 0.0175(2) 0.0140(2) 0.00028(17) 0.00596(18) 0.00031(17) Ti1 0.0137(2) 0.0175(2) 0.0140(2) 0.00028(17) 0.00596(18) 0.00031(17) V2 0.0241(3) 0.0166(2) 0.0144(2) 0.00269(17) 0.00671(19) 0.00170(19) V3 0.0176(2) 0.0180(2) 0.0112(2) 0.00013(16) 0.00475(17) 0.00052(17) V4 0.0249(3) 0.0189(3) 0.0212(3) 0.00026(19) 0.0111(2) 0.0056(2) V5 0.0220(3) 0.0190(3) 0.0225(3) -0.00087(19) 0.0077(2) -0.00517(19) Mg1 0.0160(6) 0.0309(8) 0.0143(6) 0.0034(5) 0.0060(5) 0.0014(5) Na1 0.0326(9) 0.0464(10) 0.0345(9) 0.0010(7) 0.0136(7) 0.0048(7) O1 0.0223(11) 0.0257(11) 0.0122(9) 0.0013(8) 0.0051(8) 0.0021(9) O2 0.0397(15) 0.0275(13) 0.0183(11) 0.0057(9) 0.0105(10) 0.0030(11) O3 0.0337(14) 0.0294(14) 0.0352(14) -0.0051(11) 0.0148(12) -0.0136(11) O4 0.0378(15) 0.0290(13) 0.0313(13) -0.0026(11) 0.0158(12) 0.0121(11) O5 0.0182(10) 0.0254(11) 0.0212(11) 0.0009(9) 0.0089(8) 0.0036(8) O6 0.0177(10) 0.0259(12) 0.0211(11) 0.0014(9) 0.0085(8) -0.0017(9) O7 0.0270(11) 0.0175(10) 0.0210(11) -0.0019(8) 0.0097(9) -0.0013(9) O8 0.0246(11) 0.0209(11) 0.0173(10) -0.0010(8) 0.0102(9) 0.0025(9) O9 0.0197(10) 0.0221(11) 0.0167(10) -0.0014(8) 0.0047(8) -0.0030(8) O10 0.0255(11) 0.0195(10) 0.0189(10) 0.0027(8) 0.0083(9) 0.0049(9) O11 0.0266(12) 0.0205(11) 0.0208(11) 0.0024(8) 0.0104(9) -0.0029(9) O12 0.0149(9) 0.0200(10) 0.0149(9) 0.0015(8) 0.0052(7) 0.0013(8) O13 0.0182(10) 0.0186(10) 0.0153(9) 0.0004(7) 0.0081(8) -0.0001(8) O14 0.0156(9) 0.0162(9) 0.0145(9) 0.0011(7) 0.0064(7) 0.0007(7) OW1 0.0234(12) 0.0424(16) 0.0283(13) 0.0049(11) 0.0088(10) 0.0022(11) OW2 0.0206(11) 0.0447(16) 0.0237(12) 0.0057(11) 0.0083(10) 0.0018(11) OW3 0.0328(14) 0.0380(15) 0.0309(14) 0.0061(11) 0.0169(12) 0.0034(12) OW4 0.0249(12) 0.0460(16) 0.0244(12) 0.0055(11) 0.0129(10) 0.0037(11) OW5 0.0272(14) 0.072(2) 0.0359(16) 0.0153(16) 0.0161(12) 0.0061(15) OW6 0.064(2) 0.047(2) 0.0375(18) -0.0126(15) 0.0098(17) -0.0038(18) OW7 0.0291(15) 0.068(2) 0.0437(18) 0.0265(17) 0.0180(14) 0.0153(15) OW8 0.088(3) 0.049(2) 0.097(3) 0.040(2) 0.073(3) 0.031(2) OW9 0.045(2) 0.050(2) 0.074(3) 0.011(2) 0.0062(19) 0.0119(17) OW10 0.100(4) 0.043(2) 0.065(3) -0.016(2) 0.014(3) 0.005(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 V1 O6 1.766(2) . ? V1 O5 1.766(2) . ? V1 O12 1.953(2) . ? V1 O13 1.962(2) . ? V1 O14 2.089(2) . ? V1 O14 2.091(2) 3_666 ? V1 V5 3.0621(8) . ? V1 V4 3.0675(8) . ? V1 Ti1 3.2188(17) 3_666 ? V2 O2 1.615(3) . ? V2 O11 1.824(3) . ? V2 O10 1.833(3) . ? V2 O13 1.999(2) . ? V2 O12 2.003(2) 3_666 ? V2 O14 2.303(2) . ? V2 V3 3.0894(8) . ? V2 Ti1 3.1803(10) 3_666 ? V3 O1 1.625(2) . ? V3 O8 1.800(2) . ? V3 O9 1.814(2) . ? V3 O13 2.007(2) . ? V3 O12 2.022(2) 3_666 ? V3 O14 2.240(2) 3_666 ? V3 Ti1 3.1733(14) 3_666 ? V4 O4 1.607(3) . ? V4 O7 1.838(3) . ? V4 O10 1.863(3) 3_666 ? V4 O8 1.922(2) . ? V4 O5 1.992(3) . ? V4 O14 2.333(2) 3_666 ? V4 V5 3.1069(16) 3_666 ? V5 O3 1.602(3) . ? V5 O7 1.844(3) 3_666 ? V5 O11 1.866(3) . ? V5 O9 1.917(2) 3_666 ? V5 O6 1.995(3) . ? V5 O14 2.320(2) . ? V5 V4 3.1069(16) 3_666 ? V5 Na2B 3.472(12) . ? Mg1 OW5 2.008(4) . ? Mg1 O1 2.099(3) 1_554 ? Mg1 OW1 2.108(3) . ? Mg1 OW3 2.125(3) . ? Mg1 OW4 2.129(3) . ? Mg1 OW2 2.153(3) . ? Mg1 Na1 3.522(2) 3_666 ? Na1 OW8 2.313(4) . ? Na1 OW7 2.319(4) . ? Na1 OW6 2.385(4) 3_667 ? Na1 OW9 2.399(5) . ? Na1 OW2 2.504(4) 3_666 ? Na1 OW4 2.534(4) 3_666 ? Na1 Na2B 3.474(12) . ? Na1 Mg1 3.522(2) 3_666 ? Na1 Na2A 3.746(9) . ? Na1 Na2A 3.831(7) 4_566 ? Na1 Na2B 3.894(11) 4_566 ? Na2A Na2B 0.609(12) . ? Na2A OW12 1.17(3) 4_466 ? Na2A OW11 2.175(16) 4_466 ? Na2A O3 2.524(8) . ? Na2A OW7 2.607(9) . ? Na2A OW6 2.669(10) 2_646 ? Na2A OW9 2.689(11) 4_565 ? Na2A OW8 2.921(14) . ? Na2A Na1 3.831(7) 4_565 ? Na2B OW12 1.59(3) 4_466 ? Na2B OW8 2.378(19) . ? Na2B OW6 2.420(12) 2_646 ? Na2B O3 2.446(11) . ? Na2B OW7 2.522(11) . ? Na2B OW11 2.59(2) 4_466 ? Na2B Na1 3.894(11) 4_565 ? O1 Mg1 2.099(3) 1_556 ? O7 V5 1.844(3) 3_666 ? O9 V5 1.917(2) 3_666 ? O10 V4 1.863(3) 3_666 ? O12 V2 2.003(2) 3_666 ? O12 V3 2.022(2) 3_666 ? O14 Ti1 2.091(2) 3_666 ? O14 V1 2.091(2) 3_666 ? O14 V3 2.240(2) 3_666 ? O14 V4 2.333(2) 3_666 ? OW2 Na1 2.504(4) 3_666 ? OW4 Na1 2.534(4) 3_666 ? OW6 Na1 2.385(4) 3_667 ? OW6 Na2B 2.420(12) 2_656 ? OW6 Na2A 2.669(10) 2_656 ? OW9 Na2A 2.688(11) 4_566 ? OW11 OW12 1.02(2) . ? OW11 Na2A 2.175(16) 4_665 ? OW11 Na2B 2.59(2) 4_665 ? OW12 Na2A 1.17(3) 4_665 ? OW12 Na2B 1.59(3) 4_665 ? 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 V1 O5 106.22(12) . . ? O6 V1 O12 96.98(10) . . ? O5 V1 O12 96.36(11) . . ? O6 V1 O13 96.18(10) . . ? O5 V1 O13 96.80(11) . . ? O12 V1 O13 157.99(10) . . ? O6 V1 O14 87.27(10) . . ? O5 V1 O14 166.51(10) . . ? O12 V1 O14 81.25(9) . . ? O13 V1 O14 81.84(9) . . ? O6 V1 O14 166.50(10) . 3_666 ? O5 V1 O14 87.25(10) . 3_666 ? O12 V1 O14 82.13(9) . 3_666 ? O13 V1 O14 80.97(9) . 3_666 ? O14 V1 O14 79.27(10) . 3_666 ? O6 V1 V5 38.07(8) . . ? O5 V1 V5 144.28(8) . . ? O12 V1 V5 90.46(7) . . ? O13 V1 V5 89.09(7) . . ? O14 V1 V5 49.21(6) . . ? O14 V1 V5 128.45(6) 3_666 . ? O6 V1 V4 144.03(8) . . ? O5 V1 V4 37.81(8) . . ? O12 V1 V4 89.19(7) . . ? O13 V1 V4 90.46(7) . . ? O14 V1 V4 128.70(7) . . ? O14 V1 V4 49.45(6) 3_666 . ? V5 V1 V4 177.91(2) . . ? O6 V1 Ti1 126.91(9) . 3_666 ? O5 V1 Ti1 126.87(9) . 3_666 ? O12 V1 Ti1 79.18(7) . 3_666 ? O13 V1 Ti1 78.81(7) . 3_666 ? O14 V1 Ti1 39.65(6) . 3_666 ? O14 V1 Ti1 39.62(6) 3_666 3_666 ? V5 V1 Ti1 88.85(2) . 3_666 ? V4 V1 Ti1 89.06(2) . 3_666 ? O2 V2 O11 103.01(13) . . ? O2 V2 O10 102.52(13) . . ? O11 V2 O10 93.32(12) . . ? O2 V2 O13 101.25(12) . . ? O11 V2 O13 90.33(11) . . ? O10 V2 O13 154.46(10) . . ? O2 V2 O12 100.92(13) . 3_666 ? O11 V2 O12 154.46(10) . 3_666 ? O10 V2 O12 90.10(11) . 3_666 ? O13 V2 O12 76.30(10) . 3_666 ? O2 V2 O14 176.06(12) . . ? O11 V2 O14 79.81(9) . . ? O10 V2 O14 79.94(10) . . ? O13 V2 O14 75.85(8) . . ? O12 V2 O14 75.88(8) 3_666 . ? O2 V2 V3 91.65(10) . . ? O11 V2 V3 129.92(9) . . ? O10 V2 V3 130.14(8) . . ? O13 V2 V3 39.62(7) . . ? O12 V2 V3 40.08(7) 3_666 . ? O14 V2 V3 84.42(6) . . ? O2 V2 Ti1 136.19(11) . 3_666 ? O11 V2 Ti1 120.81(8) . 3_666 ? O10 V2 Ti1 77.09(8) . 3_666 ? O13 V2 Ti1 79.35(7) . 3_666 ? O12 V2 Ti1 35.96(6) 3_666 3_666 ? O14 V2 Ti1 41.05(6) . 3_666 ? V3 V2 Ti1 60.79(3) . 3_666 ? O1 V3 O8 102.98(12) . . ? O1 V3 O9 101.92(12) . . ? O8 V3 O9 95.34(12) . . ? O1 V3 O13 100.39(11) . . ? O8 V3 O13 90.29(11) . . ? O9 V3 O13 155.11(10) . . ? O1 V3 O12 99.60(11) . 3_666 ? O8 V3 O12 155.25(10) . 3_666 ? O9 V3 O12 89.76(10) . 3_666 ? O13 V3 O12 75.70(9) . 3_666 ? O1 V3 O14 175.14(11) . 3_666 ? O8 V3 O14 80.81(9) . 3_666 ? O9 V3 O14 80.59(9) . 3_666 ? O13 V3 O14 76.40(8) . 3_666 ? O12 V3 O14 76.15(9) 3_666 3_666 ? O1 V3 V2 90.33(9) . . ? O8 V3 V2 129.72(8) . . ? O9 V3 V2 129.38(8) . . ? O13 V3 V2 39.43(7) . . ? O12 V3 V2 39.63(7) 3_666 . ? O14 V3 V2 84.88(6) 3_666 . ? O1 V3 Ti1 135.17(9) . 3_666 ? O8 V3 Ti1 121.83(8) . 3_666 ? O9 V3 Ti1 77.01(8) . 3_666 ? O13 V3 Ti1 79.42(7) . 3_666 ? O12 V3 Ti1 36.28(6) 3_666 3_666 ? O14 V3 Ti1 41.04(6) 3_666 3_666 ? V2 V3 Ti1 61.021(17) . 3_666 ? O4 V4 O7 102.84(14) . . ? O4 V4 O10 103.43(13) . 3_666 ? O7 V4 O10 90.89(11) . 3_666 ? O4 V4 O8 101.67(13) . . ? O7 V4 O8 89.45(11) . . ? O10 V4 O8 154.16(11) 3_666 . ? O4 V4 O5 100.86(14) . . ? O7 V4 O5 156.20(11) . . ? O10 V4 O5 85.65(11) 3_666 . ? O8 V4 O5 83.71(10) . . ? O4 V4 O14 176.09(13) . 3_666 ? O7 V4 O14 80.40(10) . 3_666 ? O10 V4 O14 78.56(9) 3_666 3_666 ? O8 V4 O14 76.03(9) . 3_666 ? O5 V4 O14 75.83(9) . 3_666 ? O4 V4 V1 133.78(12) . . ? O7 V4 V1 123.32(8) . . ? O10 V4 V1 79.86(8) 3_666 . ? O8 V4 V1 78.43(8) . . ? O5 V4 V1 32.92(7) . . ? O14 V4 V1 42.92(6) 3_666 . ? O4 V4 V5 135.35(12) . 3_666 ? O7 V4 V5 32.51(8) . 3_666 ? O10 V4 V5 83.15(8) 3_666 3_666 ? O8 V4 V5 83.34(8) . 3_666 ? O5 V4 V5 123.76(7) . 3_666 ? O14 V4 V5 47.93(6) 3_666 3_666 ? V1 V4 V5 90.84(2) . 3_666 ? O3 V5 O7 103.25(14) . 3_666 ? O3 V5 O11 103.00(14) . . ? O7 V5 O11 90.75(12) 3_666 . ? O3 V5 O9 101.59(13) . 3_666 ? O7 V5 O9 89.48(11) 3_666 3_666 ? O11 V5 O9 154.67(11) . 3_666 ? O3 V5 O6 100.00(14) . . ? O7 V5 O6 156.68(11) 3_666 . ? O11 V5 O6 85.63(11) . . ? O9 V5 O6 84.21(10) 3_666 . ? O3 V5 O14 175.71(13) . . ? O7 V5 O14 80.66(10) 3_666 . ? O11 V5 O14 78.55(9) . . ? O9 V5 O14 76.50(9) 3_666 . ? O6 V5 O14 76.05(9) . . ? O3 V5 V1 133.07(12) . . ? O7 V5 V1 123.64(8) 3_666 . ? O11 V5 V1 80.02(8) . . ? O9 V5 V1 78.81(8) 3_666 . ? O6 V5 V1 33.07(7) . . ? O14 V5 V1 42.98(5) . . ? O3 V5 V4 135.66(12) . 3_666 ? O7 V5 V4 32.41(8) 3_666 3_666 ? O11 V5 V4 83.07(8) . 3_666 ? O9 V5 V4 83.64(8) 3_666 3_666 ? O6 V5 V4 124.33(7) . 3_666 ? O14 V5 V4 48.29(6) . 3_666 ? V1 V5 V4 91.26(2) . 3_666 ? O3 V5 Na2B 39.1(3) . . ? O7 V5 Na2B 110.0(2) 3_666 . ? O11 V5 Na2B 64.7(3) . . ? O9 V5 Na2B 138.1(3) 3_666 . ? O6 V5 Na2B 89.22(19) . . ? O14 V5 Na2B 141.4(3) . . ? V1 V5 Na2B 115.16(18) . . ? V4 V5 Na2B 132.0(3) 3_666 . ? OW5 Mg1 O1 175.01(16) . 1_554 ? OW5 Mg1 OW1 91.37(14) . . ? O1 Mg1 OW1 92.96(11) 1_554 . ? OW5 Mg1 OW3 92.05(14) . . ? O1 Mg1 OW3 90.27(11) 1_554 . ? OW1 Mg1 OW3 91.90(13) . . ? OW5 Mg1 OW4 88.15(14) . . ? O1 Mg1 OW4 87.45(11) 1_554 . ? OW1 Mg1 OW4 178.62(14) . . ? OW3 Mg1 OW4 89.41(13) . . ? OW5 Mg1 OW2 88.70(14) . . ? O1 Mg1 OW2 88.95(11) 1_554 . ? OW1 Mg1 OW2 88.56(13) . . ? OW3 Mg1 OW2 179.11(13) . . ? OW4 Mg1 OW2 90.14(13) . . ? OW5 Mg1 Na1 90.34(13) . 3_666 ? O1 Mg1 Na1 84.90(9) 1_554 3_666 ? OW1 Mg1 Na1 133.24(10) . 3_666 ? OW3 Mg1 Na1 134.73(10) . 3_666 ? OW4 Mg1 Na1 45.49(9) . 3_666 ? OW2 Mg1 Na1 44.76(9) . 3_666 ? OW8 Na1 OW7 80.47(16) . . ? OW8 Na1 OW6 94.15(16) . 3_667 ? OW7 Na1 OW6 171.23(17) . 3_667 ? OW8 Na1 OW9 100.62(19) . . ? OW7 Na1 OW9 86.83(16) . . ? OW6 Na1 OW9 87.38(16) 3_667 . ? OW8 Na1 OW2 164.76(14) . 3_666 ? OW7 Na1 OW2 91.12(13) . 3_666 ? OW6 Na1 OW2 95.60(13) 3_667 3_666 ? OW9 Na1 OW2 91.51(14) . 3_666 ? OW8 Na1 OW4 93.20(15) . 3_666 ? OW7 Na1 OW4 90.00(13) . 3_666 ? OW6 Na1 OW4 97.25(13) 3_667 3_666 ? OW9 Na1 OW4 165.09(15) . 3_666 ? OW2 Na1 OW4 73.98(11) 3_666 3_666 ? OW8 Na1 Na2B 42.9(3) . . ? OW7 Na1 Na2B 46.5(2) . . ? OW6 Na1 Na2B 125.3(2) 3_667 . ? OW9 Na1 Na2B 74.1(3) . . ? OW2 Na1 Na2B 134.9(3) 3_666 . ? OW4 Na1 Na2B 113.6(3) 3_666 . ? OW8 Na1 Mg1 129.82(14) . 3_666 ? OW7 Na1 Mg1 92.63(12) . 3_666 ? OW6 Na1 Mg1 96.13(11) 3_667 3_666 ? OW9 Na1 Mg1 128.78(13) . 3_666 ? OW2 Na1 Mg1 37.27(7) 3_666 3_666 ? OW4 Na1 Mg1 36.80(7) 3_666 3_666 ? Na2B Na1 Mg1 135.55(18) . 3_666 ? OW8 Na1 Na2A 51.2(2) . . ? OW7 Na1 Na2A 43.43(16) . . ? OW6 Na1 Na2A 127.94(17) 3_667 . ? OW9 Na1 Na2A 67.2(2) . . ? OW2 Na1 Na2A 128.00(19) 3_666 . ? OW4 Na1 Na2A 119.07(17) 3_666 . ? Na2B Na1 Na2A 8.7(2) . . ? Mg1 Na1 Na2A 135.46(13) 3_666 . ? OW8 Na1 Na2A 96.49(18) . 4_566 ? OW7 Na1 Na2A 129.8(2) . 4_566 ? OW6 Na1 Na2A 43.6(2) 3_667 4_566 ? OW9 Na1 Na2A 44.1(2) . 4_566 ? OW2 Na1 Na2A 98.65(16) 3_666 4_566 ? OW4 Na1 Na2A 140.07(19) 3_666 4_566 ? Na2B Na1 Na2A 99.4(3) . 4_566 ? Mg1 Na1 Na2A 123.67(12) 3_666 4_566 ? Na2A Na1 Na2A 96.71(13) . 4_566 ? OW8 Na1 Na2B 91.6(2) . 4_566 ? OW7 Na1 Na2B 136.4(3) . 4_566 ? OW6 Na1 Na2B 36.2(3) 3_667 4_566 ? OW9 Na1 Na2B 52.4(3) . 4_566 ? OW2 Na1 Na2B 103.2(2) 3_666 4_566 ? OW4 Na1 Na2B 133.4(3) 3_666 4_566 ? Na2B Na1 Na2B 100.93(11) . 4_566 ? Mg1 Na1 Na2B 123.36(16) 3_666 4_566 ? Na2A Na1 Na2B 99.5(2) . 4_566 ? Na2A Na1 Na2B 9.00(18) 4_566 4_566 ? Na2B Na2A OW12 123(2) . 4_466 ? Na2B Na2A OW11 127.5(15) . 4_466 ? OW12 Na2A OW11 5.8(12) 4_466 4_466 ? Na2B Na2A O3 75.7(14) . . ? OW12 Na2A O3 157.1(13) 4_466 . ? OW11 Na2A O3 155.2(6) 4_466 . ? Na2B Na2A OW7 75.3(14) . . ? OW12 Na2A OW7 113.9(12) 4_466 . ? OW11 Na2A OW7 110.3(4) 4_466 . ? O3 Na2A OW7 81.9(3) . . ? Na2B Na2A OW6 59.8(13) . 2_646 ? OW12 Na2A OW6 95.0(12) 4_466 2_646 ? OW11 Na2A OW6 100.5(4) 4_466 2_646 ? O3 Na2A OW6 83.5(3) . 2_646 ? OW7 Na2A OW6 134.9(6) . 2_646 ? Na2B Na2A OW9 125.8(14) . 4_565 ? OW12 Na2A OW9 88.4(12) 4_466 4_565 ? OW11 Na2A OW9 88.1(5) 4_466 4_565 ? O3 Na2A OW9 69.0(2) . 4_565 ? OW7 Na2A OW9 135.1(4) . 4_565 ? OW6 Na2A OW9 76.2(2) 2_646 4_565 ? Na2B Na2A OW8 24.0(13) . . ? OW12 Na2A OW8 105.6(12) 4_466 . ? OW11 Na2A OW8 108.6(4) 4_466 . ? O3 Na2A OW8 96.0(4) . . ? OW7 Na2A OW8 65.3(3) . . ? OW6 Na2A OW8 74.3(3) 2_646 . ? OW9 Na2A OW8 148.2(4) 4_565 . ? Na2B Na2A Na1 59.1(13) . . ? OW12 Na2A Na1 93.3(11) 4_466 . ? OW11 Na2A Na1 92.8(3) 4_466 . ? O3 Na2A Na1 108.6(3) . . ? OW7 Na2A Na1 37.71(15) . . ? OW6 Na2A Na1 111.3(4) 2_646 . ? OW9 Na2A Na1 172.2(4) 4_565 . ? OW8 Na2A Na1 38.11(14) . . ? Na2B Na2A Na1 91.4(14) . 4_565 ? OW12 Na2A Na1 95.2(11) 4_466 4_565 ? OW11 Na2A Na1 98.5(4) 4_466 4_565 ? O3 Na2A Na1 69.63(17) . 4_565 ? OW7 Na2A Na1 150.8(3) . 4_565 ? OW6 Na2A Na1 38.00(13) 2_646 4_565 ? OW9 Na2A Na1 38.36(14) 4_565 4_565 ? OW8 Na2A Na1 110.7(3) . 4_565 ? Na1 Na2A Na1 148.7(4) . 4_565 ? Na2A Na2B OW12 38.1(14) . 4_466 ? Na2A Na2B OW8 150.0(16) . . ? OW12 Na2B OW8 118.2(10) 4_466 . ? Na2A Na2B OW6 107.7(15) . 2_646 ? OW12 Na2B OW6 94.9(9) 4_466 2_646 ? OW8 Na2B OW6 89.6(6) . 2_646 ? Na2A Na2B O3 90.3(14) . . ? OW12 Na2B O3 127.1(12) 4_466 . ? OW8 Na2B O3 114.4(7) . . ? OW6 Na2B O3 90.6(4) 2_646 . ? Na2A Na2B OW7 91.2(14) . . ? OW12 Na2B OW7 102.7(10) 4_466 . ? OW8 Na2B OW7 75.2(4) . . ? OW6 Na2B OW7 160.7(9) 2_646 . ? O3 Na2B OW7 85.2(3) . . ? Na2A Na2B OW11 41.7(13) . 4_466 ? OW12 Na2B OW11 4.7(9) 4_466 4_466 ? OW8 Na2B OW11 113.7(5) . 4_466 ? OW6 Na2B OW11 96.4(5) 2_646 4_466 ? O3 Na2B OW11 131.3(8) . 4_466 ? OW7 Na2B OW11 100.5(5) . 4_466 ? Na2A Na2B V5 112.5(15) . . ? OW12 Na2B V5 150.5(12) 4_466 . ? OW8 Na2B V5 90.2(5) . . ? OW6 Na2B V5 93.1(4) 2_646 . ? O3 Na2B V5 24.38(19) . . ? OW7 Na2B V5 75.5(3) . . ? OW11 Na2B V5 154.2(7) 4_466 . ? Na2A Na2B Na1 112.2(14) . . ? OW12 Na2B Na1 96.9(9) 4_466 . ? OW8 Na2B Na1 41.5(2) . . ? OW6 Na2B Na1 128.6(6) 2_646 . ? O3 Na2B Na1 119.6(4) . . ? OW7 Na2B Na1 41.9(2) . . ? OW11 Na2B Na1 92.5(4) 4_466 . ? V5 Na2B Na1 100.2(4) . . ? Na2A Na2B Na1 79.6(14) . 4_565 ? OW12 Na2B Na1 86.2(9) 4_466 4_565 ? OW8 Na2B Na1 123.8(5) . 4_565 ? OW6 Na2B Na1 35.6(2) 2_646 4_565 ? O3 Na2B Na1 69.0(3) . 4_565 ? OW7 Na2B Na1 152.3(4) . 4_565 ? OW11 Na2B Na1 90.0(4) 4_466 4_565 ? V5 Na2B Na1 83.9(2) . 4_565 ? Na1 Na2B Na1 164.1(5) . 4_565 ? V3 O1 Mg1 178.97(16) . 1_556 ? V5 O3 Na2B 116.6(5) . . ? V5 O3 Na2A 129.2(3) . . ? Na2B O3 Na2A 14.0(3) . . ? V1 O5 V4 109.27(12) . . ? V1 O6 V5 108.86(12) . . ? V4 O7 V5 115.08(13) . 3_666 ? V3 O8 V4 115.32(12) . . ? V3 O9 V5 114.82(12) . 3_666 ? V2 O10 V4 115.81(13) . 3_666 ? V2 O11 V5 115.82(13) . . ? V1 O12 V2 107.02(10) . 3_666 ? V1 O12 V3 105.94(11) . 3_666 ? V2 O12 V3 100.30(10) 3_666 3_666 ? V1 O13 V2 107.08(10) . . ? V1 O13 V3 105.97(10) . . ? V2 O13 V3 100.95(10) . . ? V1 O14 Ti1 100.73(10) . 3_666 ? V1 O14 V1 100.73(10) . 3_666 ? Ti1 O14 V1 0.00(2) 3_666 3_666 ? V1 O14 V3 94.20(9) . 3_666 ? Ti1 O14 V3 93.99(8) 3_666 3_666 ? V1 O14 V3 93.99(8) 3_666 3_666 ? V1 O14 V2 92.84(8) . . ? Ti1 O14 V2 92.61(8) 3_666 . ? V1 O14 V2 92.61(8) 3_666 . ? V3 O14 V2 169.30(11) 3_666 . ? V1 O14 V5 87.81(8) . . ? Ti1 O14 V5 171.27(11) 3_666 . ? V1 O14 V5 171.27(11) 3_666 . ? V3 O14 V5 87.13(8) 3_666 . ? V2 O14 V5 85.10(7) . . ? V1 O14 V4 171.46(11) . 3_666 ? Ti1 O14 V4 87.63(8) 3_666 3_666 ? V1 O14 V4 87.63(8) 3_666 3_666 ? V3 O14 V4 86.89(8) 3_666 3_666 ? V2 O14 V4 84.97(8) . 3_666 ? V5 O14 V4 83.78(8) . 3_666 ? Mg1 OW2 Na1 97.97(12) . 3_666 ? Mg1 OW4 Na1 97.72(12) . 3_666 ? Na1 OW6 Na2B 108.3(4) 3_667 2_656 ? Na1 OW6 Na2A 98.4(3) 3_667 2_656 ? Na2B OW6 Na2A 12.6(3) 2_656 2_656 ? Na1 OW7 Na2B 91.6(3) . . ? Na1 OW7 Na2A 98.9(2) . . ? Na2B OW7 Na2A 13.5(3) . . ? Na1 OW8 Na2B 95.6(4) . . ? Na1 OW8 Na2A 90.7(2) . . ? Na2B OW8 Na2A 6.0(3) . . ? Na1 OW9 Na2A 97.6(3) . 4_566 ? OW12 OW11 Na2A 6.7(13) . 4_665 ? OW12 OW11 Na2B 7.3(13) . 4_665 ? Na2A OW11 Na2B 10.7(3) 4_665 4_665 ? OW11 OW12 Na2A 167(2) . 4_665 ? OW11 OW12 Na2B 168(2) . 4_665 ? Na2A OW12 Na2B 18.7(7) 4_665 4_665 ? _refine_diff_density_max 2.079 _refine_diff_density_min -0.775 _refine_diff_density_rms 0.148 _shelxl_version_number 2013-4 _shelx_res_file ; TITL trebiskyite in P2(1)/c CELL 0.71073 9.478 21.426 11.267 90.0000 114.572 90.0000 ZERR 2 0.004 0.0011 0.005 0.0000 0.007 0.0000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC O NA MG TI V UNIT 100.12 6.79 3.51 2 18 OMIT 0 2 0 L.S. 10 BOND ACTA FMAP 2 PLAN 20 WGHT 0.049100 7.864200 EXTI 0.000291 FVAR 0.28307 0.87816 0.42481 0.71950 0.30989 0.27353 V1 5 0.329776 0.500795 0.499124 10.50000 0.01370 0.01754 = 0.01401 0.00028 0.00596 0.00031 TI1 4 0.329776 0.500795 0.499124 10.50000 0.01370 0.01754 = 0.01401 0.00028 0.00596 0.00031 V2 5 0.577336 0.398020 0.662288 11.00000 0.02411 0.01656 = 0.01440 0.00269 0.00671 0.00170 V3 5 0.625569 0.535000 0.756407 11.00000 0.01761 0.01804 = 0.01116 0.00013 0.00475 0.00052 V4 5 0.383907 0.636779 0.592451 11.00000 0.02487 0.01891 = 0.02117 0.00026 0.01106 0.00557 V5 5 0.287672 0.364970 0.406231 11.00000 0.02202 0.01902 = 0.02248 -0.00087 0.00772 -0.00517 MG1 3 0.802022 0.481526 0.102192 21.00000 0.01597 0.03092 = 0.01428 0.00337 0.00605 0.00142 NA1 2 0.154999 0.358227 0.821439 11.00000 0.03264 0.04640 = 0.03446 0.00104 0.01356 0.00479 NA2A 2 0.043048 0.263384 0.516389 31.00000 0.06222 NA2B 2 0.110952 0.268360 0.551664 61.00000 0.05963 O1 1 0.700863 0.511732 0.907354 11.00000 0.02233 0.02565 = 0.01223 0.00132 0.00507 0.00211 O2 1 0.650278 0.372438 0.810548 11.00000 0.03974 0.02753 = 0.01834 0.00574 0.01045 0.00298 O3 1 0.147363 0.316324 0.369368 11.00000 0.03366 0.02940 = 0.03518 -0.00512 0.01478 -0.01358 O4 1 0.282897 0.686936 0.629726 11.00000 0.03783 0.02898 = 0.03128 -0.00265 0.01576 0.01206 O5 1 0.240752 0.563790 0.542698 11.00000 0.01821 0.02540 = 0.02116 0.00094 0.00885 0.00357 O6 1 0.195126 0.438713 0.455584 11.00000 0.01771 0.02595 = 0.02112 0.00142 0.00846 -0.00172 O7 1 0.565430 0.679127 0.626729 11.00000 0.02696 0.01749 = 0.02104 -0.00192 0.00974 -0.00130 O8 1 0.485351 0.592220 0.754043 11.00000 0.02462 0.02085 = 0.01729 -0.00098 0.01018 0.00248 O9 1 0.767895 0.591340 0.755433 11.00000 0.01971 0.02210 = 0.01666 -0.00136 0.00473 -0.00301 O10 1 0.679866 0.351568 0.586315 11.00000 0.02550 0.01952 = 0.01891 0.00269 0.00828 0.00488 O11 1 0.398856 0.352945 0.585421 11.00000 0.02662 0.02053 = 0.02080 0.00240 0.01043 -0.00294 O12 1 0.282698 0.529472 0.322111 11.00000 0.01485 0.01999 = 0.01491 0.00153 0.00521 0.00132 O13 1 0.456159 0.471635 0.677106 11.00000 0.01820 0.01857 = 0.01531 0.00036 0.00813 -0.00011 O14 1 0.477292 0.441351 0.456565 11.00000 0.01564 0.01623 = 0.01452 0.00108 0.00641 0.00068 OW1 1 0.943493 0.415402 0.065156 11.00000 0.02341 0.04243 = 0.02829 0.00486 0.00878 0.00220 OW2 1 0.983192 0.549485 0.140760 11.00000 0.02059 0.04471 = 0.02368 0.00568 0.00827 0.00183 OW3 1 0.620839 0.415365 0.061794 11.00000 0.03282 0.03801 = 0.03091 0.00613 0.01694 0.00335 OW4 1 0.663968 0.549638 0.142018 11.00000 0.02494 0.04597 = 0.02439 0.00546 0.01286 0.00368 OW5 1 0.895807 0.460160 0.293043 11.00000 0.02721 0.07228 = 0.03586 0.01525 0.01612 0.00610 OW6 1 0.741533 0.677921 0.958496 11.00000 0.06428 0.04750 = 0.03753 -0.01260 0.00979 -0.00385 OW7 1 0.047853 0.377396 0.598687 11.00000 0.02911 0.06828 = 0.04369 0.02649 0.01797 0.01526 OW8 1 0.307700 0.292766 0.760912 11.00000 0.08752 0.04879 = 0.09689 0.04002 0.07343 0.03098 OW9 1 -0.064245 0.291977 0.781077 11.00000 0.04482 0.04980 = 0.07389 0.01114 0.00623 0.01188 OW10 1 0.565650 0.280021 0.093893 11.00000 0.09952 0.04272 = 0.06478 -0.01608 0.01406 0.00490 OW11 1 0.879327 0.292739 0.060061 41.00000 0.10079 OW12 1 0.965073 0.270554 0.044636 51.00000 0.09283 EXYZ V1 TI1 EADP V1 TI1 HKLF 4 REM trebiskyite in P2(1)/c REM R1 = 0.0517 for 6205 Fo > 4sig(Fo) and 0.0545 for all 6642 data REM 302 parameters refined using 0 restraints END WGHT 0.0491 7.8627 REM Highest difference peak 2.079, deepest hole -0.775, 1-sigma level 0.148 Q1 1 0.1728 0.5005 0.5011 11.00000 0.05 2.08 Q2 1 0.1174 0.3652 0.4037 11.00000 0.05 2.03 Q3 1 0.0838 0.4001 0.6592 11.00000 0.05 1.91 Q4 1 0.2014 0.6372 0.5891 11.00000 0.05 1.80 Q5 1 0.8679 0.4659 0.2343 11.00000 0.05 1.59 Q6 1 0.7831 0.3095 0.0333 11.00000 0.05 1.02 Q7 1 0.1783 0.2830 0.5831 11.00000 0.05 0.86 Q8 1 0.8980 0.2964 0.0004 11.00000 0.05 0.80 Q9 1 1.0660 0.5463 0.2027 11.00000 0.05 0.79 Q10 1 -0.0130 0.2692 0.4577 11.00000 0.05 0.77 Q11 1 0.9959 0.4507 0.3432 11.00000 0.05 0.76 Q12 1 0.7582 0.6541 1.0121 11.00000 0.05 0.76 Q13 1 0.3725 0.3045 0.7433 11.00000 0.05 0.75 Q14 1 0.9076 0.3756 0.0413 11.00000 0.05 0.66 Q15 1 0.3624 0.2615 0.7993 11.00000 0.05 0.64 Q16 1 0.5816 0.4106 0.1205 11.00000 0.05 0.64 Q17 1 1.0411 0.4092 0.1237 11.00000 0.05 0.64 Q18 1 0.5657 0.2403 0.0624 11.00000 0.05 0.62 Q19 1 0.6202 0.3732 0.0348 11.00000 0.05 0.61 Q20 1 0.3084 0.5606 0.5412 11.00000 0.05 0.60 ; _shelx_res_checksum 71429 _shelx_hkl_file ; -2 0 0 726.87 13.57 2 0 0 715.48 8.80 -3 0 0 3727.73 70.42 3 0 0 3795.16 53.59 -4 0 0 684.11 13.18 4 0 0 690.56 9.16 -5 0 0 32.484 1.045 5 0 0 30.399 0.832 -6 0 0 8.0782 0.6477 6 0 0 6.9410 0.4899 -7 0 0 10.707 0.770 7 0 0 8.9045 0.5910 -8 0 0 27.491 1.363 8 0 0 23.810 1.073 -9 0 0 90.544 2.669 9 0 0 91.391 2.591 -10 0 0 42.964 1.961 10 0 0 45.150 2.273 -11 0 0 9.0281 1.5278 11 0 0 7.4498 1.3524 -12 0 0 36.060 3.602 12 0 0 34.641 2.347 1 -1 0 203.92 4.54 1 1 0 195.88 2.84 -2 -1 0 698.24 15.83 2 -1 0 697.03 10.00 -2 1 0 664.00 13.01 2 1 0 688.91 7.89 -3 -1 0 1158.31 26.39 3 -1 0 1162.42 16.66 -3 1 0 1131.98 21.66 3 1 0 1143.09 14.05 -4 -1 0 18.659 0.735 4 -1 0 15.313 0.610 -4 1 0 17.726 0.819 4 1 0 15.700 0.449 -5 -1 0 2.6308 0.4579 5 -1 0 2.9469 0.3554 -5 1 0 3.3043 0.5796 5 1 0 2.8722 0.3009 -6 -1 0 194.99 3.80 6 -1 0 205.63 3.32 -6 1 0 206.12 3.84 6 1 0 211.64 3.35 -7 -1 0 73.607 1.879 7 -1 0 78.038 1.890 -7 1 0 80.118 1.930 7 1 0 79.009 1.617 -8 -1 0 34.910 1.515 8 -1 0 31.238 1.206 -8 1 0 30.769 1.501 8 1 0 33.455 1.449 -9 -1 0 13.534 1.176 9 -1 0 13.606 0.955 -9 1 0 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8 9 0 155.04 3.77 -9 -9 0 14.155 1.442 9 -9 0 10.607 1.060 -9 9 0 8.5115 1.5064 9 9 0 9.5064 1.0953 -10 -9 0 39.676 2.287 10 -9 0 33.200 2.163 -10 9 0 38.338 2.058 10 9 0 37.983 2.240 -11 -9 0 -0.6706 1.2052 11 -9 0 1.1834 1.2250 -11 9 0 2.5759 1.2287 11 9 0 2.4915 1.3124 0 -10 0 9.9185 0.5018 0 10 0 10.538 0.505 -1 -10 0 35.941 1.087 1 -10 0 34.127 0.921 -1 10 0 35.218 0.981 1 10 0 32.049 1.121 -2 -10 0 9.8600 0.6060 2 -10 0 11.119 0.525 -2 10 0 10.105 0.574 2 10 0 10.569 0.545 -3 -10 0 36.905 1.337 3 -10 0 36.568 0.974 -3 10 0 37.346 1.070 3 10 0 38.279 0.840 -4 -10 0 48.402 1.171 4 -10 0 49.033 1.195 -4 10 0 48.910 1.455 4 10 0 49.684 1.126 -5 -10 0 69.064 1.547 5 -10 0 69.051 1.868 -5 10 0 66.228 2.078 5 10 0 67.032 1.670 -6 -10 0 11.381 1.060 6 -10 0 12.585 0.879 -6 10 0 12.880 1.072 6 10 0 11.812 0.790 -7 -10 0 6.4363 0.9997 7 -10 0 6.3785 0.7983 -7 10 0 6.7535 0.9661 7 10 0 6.6753 0.6097 -8 -10 0 363.81 9.45 8 -10 0 369.99 7.62 -8 10 0 374.56 7.92 8 10 0 368.50 6.47 -9 -10 0 177.17 5.27 9 -10 0 173.51 5.25 -9 10 0 176.78 5.51 9 10 0 176.26 4.29 -10 -10 0 28.725 2.066 10 -10 0 29.683 2.059 -10 10 0 29.180 1.864 10 10 0 30.388 2.116 -11 -10 0 80.467 3.428 11 -10 0 84.282 3.440 -11 10 0 85.794 3.074 11 10 0 86.471 3.545 0 -11 0 0.7350 0.3428 0 11 0 0.6258 0.3076 -1 -11 0 77.588 1.859 1 -11 0 79.532 1.625 -1 11 0 79.996 1.671 1 11 0 78.286 1.938 -2 -11 0 155.06 3.90 2 -11 0 150.47 3.26 -2 11 0 154.34 2.89 2 11 0 150.76 2.99 -3 -11 0 76.081 1.947 3 -11 0 80.677 1.656 -3 11 0 80.862 1.817 3 11 0 82.561 1.551 -4 -11 0 284.88 7.02 4 -11 0 278.26 4.93 -4 11 0 283.07 5.95 4 11 0 286.96 4.56 -5 -11 0 35.459 1.330 5 -11 0 37.650 1.319 -5 11 0 35.654 1.522 5 11 0 33.582 1.182 -6 -11 0 10.353 0.864 6 -11 0 10.429 0.841 -6 11 0 10.373 1.280 6 11 0 10.290 0.776 -7 -11 0 22.666 1.248 7 -11 0 22.217 1.193 -7 11 0 21.402 1.372 7 11 0 21.105 1.251 -8 -11 0 3.4387 1.0180 8 -11 0 1.4927 0.7539 -8 11 0 3.2871 1.0034 8 11 0 4.5112 0.8905 -9 -11 0 99.543 2.904 9 -11 0 102.53 3.56 -9 11 0 95.218 3.767 9 11 0 97.982 2.900 -10 -11 0 30.242 1.748 10 -11 0 27.002 2.026 -10 11 0 20.103 2.099 10 11 0 27.903 2.055 -11 -11 0 2.7140 1.1311 11 -11 0 4.2205 1.3783 -11 11 0 3.4009 1.3172 11 11 0 5.5861 1.4237 0 -12 0 731.28 12.01 0 12 0 722.34 12.00 -1 -12 0 8.8395 0.5406 1 -12 0 9.7467 0.5384 -1 12 0 9.7923 0.5689 1 12 0 9.8812 0.5879 -2 -12 0 6.0493 0.5492 2 -12 0 7.1959 0.4913 -2 12 0 5.9180 0.5248 2 12 0 7.2918 0.5276 -3 -12 0 147.35 3.38 3 -12 0 163.17 2.92 -3 12 0 158.33 3.14 3 12 0 158.97 3.30 -4 -12 0 161.04 3.44 4 -12 0 154.38 3.40 -4 12 0 151.90 3.01 4 12 0 158.55 3.08 -5 -12 0 29.814 1.275 5 -12 0 30.330 1.231 -5 12 0 29.898 1.448 5 12 0 30.467 1.148 -6 -12 0 27.037 1.285 6 -12 0 28.773 1.270 -6 12 0 25.058 1.767 6 12 0 29.289 1.269 -7 -12 0 4.3086 0.8087 7 -12 0 3.8662 0.7503 -7 12 0 4.9744 0.9832 7 12 0 4.1803 0.8468 -8 -12 0 152.15 3.78 8 -12 0 157.48 3.75 -8 12 0 149.47 4.90 8 12 0 157.44 3.87 -9 -12 0 209.17 5.00 9 -12 0 216.61 6.23 -9 12 0 217.54 6.46 9 12 0 217.14 5.29 -10 -12 0 15.358 1.391 10 -12 0 15.837 1.706 -10 12 0 14.099 1.881 10 12 0 18.015 1.771 -11 -12 0 136.05 4.82 11 -12 0 141.38 4.75 -11 12 0 138.82 4.13 11 12 0 137.47 4.77 0 -13 0 2.5792 0.4088 0 13 0 2.7880 0.3916 -1 -13 0 89.982 1.901 1 -13 0 93.892 1.875 -1 13 0 92.374 1.901 1 13 0 89.273 1.922 -2 -13 0 24.136 0.996 2 -13 0 25.898 0.879 -2 13 0 25.110 0.930 2 13 0 26.861 0.955 -3 -13 0 170.23 3.72 3 -13 0 168.64 3.09 -3 13 0 168.19 3.19 3 13 0 162.53 3.78 -4 -13 0 12.350 0.811 4 -13 0 10.181 0.786 -4 13 0 10.317 0.917 4 13 0 10.114 0.851 -5 -13 0 81.012 2.155 5 -13 0 78.499 2.135 -5 13 0 77.992 2.373 5 13 0 82.077 1.953 -6 -13 0 212.36 5.83 6 -13 0 219.35 4.75 -6 13 0 223.62 6.12 6 13 0 222.29 4.25 -7 -13 0 228.53 5.04 7 -13 0 229.28 4.97 -7 13 0 220.87 6.36 7 13 0 225.66 5.10 -8 -13 0 95.575 2.706 8 -13 0 89.024 3.285 -8 13 0 90.406 2.884 8 13 0 93.700 2.739 -9 -13 0 119.13 3.32 9 -13 0 115.30 4.03 -9 13 0 122.21 4.33 9 13 0 121.11 3.51 -10 -13 0 -0.3026 1.1997 10 -13 0 -0.2805 1.1233 -10 13 0 -0.3748 1.4314 10 13 0 -0.3098 0.9339 -11 -13 0 5.6077 1.5431 11 -13 0 4.5754 1.4579 -11 13 0 5.3384 1.4371 11 13 0 5.7496 1.4856 0 -14 0 246.40 4.59 0 14 0 248.45 4.35 -1 -14 0 10.324 0.615 1 -14 0 11.719 0.615 -1 14 0 10.173 0.620 1 14 0 11.013 0.653 -2 -14 0 525.70 10.38 2 -14 0 547.29 9.07 -2 14 0 538.49 9.13 2 14 0 543.02 9.23 -3 -14 0 281.11 5.71 3 -14 0 280.94 4.94 -3 14 0 285.00 5.05 3 14 0 279.46 5.98 -4 -14 0 2.8018 0.5859 4 -14 0 2.2654 0.5680 -4 14 0 2.8600 0.7224 4 14 0 2.3045 0.6747 -5 -14 0 209.23 4.49 5 -14 0 204.60 4.44 -5 14 0 202.90 4.69 5 14 0 207.95 4.69 -6 -14 0 273.32 5.73 6 -14 0 267.74 5.70 -6 14 0 264.39 7.22 6 14 0 272.37 5.09 -7 -14 0 15.752 1.138 7 -14 0 17.078 1.140 -7 14 0 19.035 1.688 7 14 0 17.133 1.210 -8 -14 0 38.277 2.033 8 -14 0 35.582 2.090 -8 14 0 41.669 2.013 8 14 0 38.426 1.782 -9 -14 0 2.8895 1.2348 9 -14 0 4.7519 1.2461 -9 14 0 4.9744 1.4885 9 14 0 4.5372 1.0499 -10 -14 0 22.391 1.979 10 -14 0 20.683 1.891 -10 14 0 20.149 2.289 10 14 0 19.419 1.548 -11 -14 0 40.564 2.669 11 -14 0 39.489 2.565 -11 14 0 38.164 2.355 11 14 0 38.116 2.577 0 -15 0 1.4904 0.4287 0 15 0 1.5263 0.3968 -1 -15 0 79.206 1.784 1 -15 0 81.647 1.764 -1 15 0 78.544 1.857 1 15 0 82.499 1.841 -2 -15 0 2.4523 0.5233 2 -15 0 1.8045 0.4420 -2 15 0 2.8637 0.5155 2 15 0 2.3346 0.5090 -3 -15 0 156.28 3.45 3 -15 0 152.38 3.42 -3 15 0 157.55 3.06 3 15 0 157.75 3.68 -4 -15 0 3.3326 0.6203 4 -15 0 3.0517 0.6178 -4 15 0 2.1208 0.7324 4 15 0 2.4736 0.7200 -5 -15 0 7.9318 0.7892 5 -15 0 6.6100 0.7467 -5 15 0 8.1834 0.9664 5 15 0 6.9650 0.8916 -6 -15 0 122.30 3.00 6 -15 0 114.54 2.93 -6 15 0 115.12 3.90 6 15 0 119.71 3.16 -7 -15 0 26.310 1.408 7 -15 0 26.153 1.742 -7 15 0 27.928 2.015 7 15 0 24.273 1.422 -8 -15 0 11.254 1.407 8 -15 0 11.117 1.383 -8 15 0 11.067 1.617 8 15 0 10.562 1.122 -9 -15 0 5.4275 1.3187 9 -15 0 4.0561 1.2268 -9 15 0 2.2538 1.4141 9 15 0 4.6175 1.0572 -10 -15 0 4.3895 1.4378 10 -15 0 4.9807 1.3991 -10 15 0 6.2642 1.7227 10 15 0 8.1458 1.2621 0 -16 0 2.2409 0.4721 0 16 0 1.4590 0.5985 -1 -16 0 75.032 1.835 1 -16 0 76.023 1.717 -1 16 0 78.940 1.768 1 16 0 71.375 2.032 -2 -16 0 415.12 7.26 2 -16 0 417.93 7.19 -2 16 0 424.42 7.27 2 16 0 419.73 8.62 -3 -16 0 104.56 2.57 3 -16 0 108.26 2.58 -3 16 0 108.89 2.33 3 16 0 104.92 2.79 -4 -16 0 67.261 1.924 4 -16 0 67.388 1.910 -4 16 0 68.511 2.163 4 16 0 66.495 2.134 -5 -16 0 191.02 4.18 5 -16 0 189.03 4.14 -5 16 0 180.37 4.39 5 16 0 182.09 4.38 -6 -16 0 232.84 5.16 6 -16 0 233.39 5.12 -6 16 0 241.02 5.47 6 16 0 239.82 5.41 -7 -16 0 0.5149 0.9849 7 -16 0 2.6324 1.0183 -7 16 0 2.5656 1.2373 7 16 0 1.9305 1.1027 -8 -16 0 26.247 1.931 8 -16 0 25.685 1.893 -8 16 0 26.445 2.146 8 16 0 25.460 2.040 -9 -16 0 16.966 1.782 9 -16 0 16.345 1.716 -9 16 0 17.024 1.998 9 16 0 19.287 1.976 -10 -16 0 7.9444 1.5674 10 -16 0 5.5222 1.4504 -10 16 0 8.7157 1.8706 10 16 0 6.8569 1.6626 0 -17 0 1.8428 0.4880 0 17 0 1.3673 0.6199 -1 -17 0 3.2445 0.5285 1 -17 0 2.3280 0.5005 -1 17 0 1.8971 0.5173 1 17 0 1.6245 0.6222 -2 -17 0 29.031 1.076 2 -17 0 26.038 1.003 -2 17 0 25.612 1.063 2 17 0 26.355 1.298 -3 -17 0 3.6111 0.6481 3 -17 0 1.5837 0.6039 -3 17 0 4.1834 0.6221 3 17 0 1.9668 0.7396 -4 -17 0 6.6491 0.7707 4 -17 0 7.1419 0.7631 -4 17 0 7.6074 0.9394 4 17 0 6.8064 0.9217 -5 -17 0 202.72 5.71 5 -17 0 206.27 4.57 -5 17 0 210.99 4.85 5 17 0 210.72 4.87 -6 -17 0 545.53 14.22 6 -17 0 585.62 11.55 -6 17 0 602.32 11.98 6 17 0 592.84 12.04 -7 -17 0 37.073 2.134 7 -17 0 34.924 2.037 -7 17 0 39.625 2.451 7 17 0 34.434 2.255 -8 -17 0 85.646 3.316 8 -17 0 83.946 3.250 -8 17 0 85.812 3.592 8 17 0 85.090 3.519 -9 -17 0 93.136 3.718 9 -17 0 101.54 3.80 -9 17 0 105.09 4.14 9 17 0 104.66 4.05 -10 -17 0 30.485 2.367 10 -17 0 30.909 2.333 -10 17 0 35.944 2.814 10 17 0 34.143 2.616 0 -18 0 461.02 8.06 0 18 0 453.33 9.25 -1 -18 0 32.997 1.157 1 -18 0 33.587 1.150 -1 18 0 34.578 1.459 1 18 0 31.564 1.401 -2 -18 0 86.510 1.972 2 -18 0 83.156 2.182 -2 18 0 80.024 1.961 2 18 0 81.222 2.388 -3 -18 0 42.175 1.359 3 -18 0 42.204 1.494 -3 18 0 42.454 1.386 3 18 0 41.275 1.698 -4 -18 0 59.887 2.407 4 -18 0 58.534 1.849 -4 18 0 61.433 2.104 4 18 0 63.936 2.120 -5 -18 0 30.916 1.853 5 -18 0 31.479 1.416 -5 18 0 34.032 1.705 5 18 0 33.903 1.654 -6 -18 0 44.194 2.241 6 -18 0 44.391 2.193 -6 18 0 49.014 2.088 6 18 0 43.744 1.927 -7 -18 0 0.4517 1.0576 7 -18 0 2.9912 1.0972 -7 18 0 1.5440 1.2594 7 18 0 0.9031 1.1765 -8 -18 0 121.34 4.11 8 -18 0 120.69 4.10 -8 18 0 116.44 4.35 8 18 0 116.23 4.32 -9 -18 0 324.83 8.99 9 -18 0 330.58 9.04 -9 18 0 331.54 9.35 9 18 0 335.54 9.36 -10 -18 0 34.647 2.495 10 -18 0 34.103 2.421 -10 18 0 27.607 2.602 10 18 0 26.732 2.440 0 -19 0 2.2612 0.5550 0 19 0 1.5652 0.7065 -1 -19 0 37.363 1.256 1 -19 0 37.435 1.252 -1 19 0 38.084 1.590 1 19 0 39.296 1.981 -2 -19 0 1.5530 0.7218 2 -19 0 1.5927 0.6282 -2 19 0 1.0417 0.7241 2 19 0 2.3569 0.7548 -3 -19 0 41.811 1.731 3 -19 0 45.670 1.581 -3 19 0 45.811 1.759 3 19 0 44.090 1.775 -4 -19 0 0.0665 0.7492 4 -19 0 0.0298 0.6216 -4 19 0 0.2325 0.7727 4 19 0 0.4342 0.7933 -5 -19 0 47.699 2.259 5 -19 0 47.327 1.727 -5 19 0 49.920 2.034 5 19 0 47.748 1.957 -6 -19 0 47.329 3.208 6 -19 0 43.767 2.248 -6 19 0 48.821 2.074 6 19 0 43.781 1.949 -7 -19 0 2.2503 1.1693 7 -19 0 1.2973 1.0552 -7 19 0 4.5860 1.4077 7 19 0 2.4755 1.2643 -8 -19 0 6.7110 1.4011 8 -19 0 7.9452 1.3719 -8 19 0 8.7327 1.6862 8 19 0 10.055 1.663 -9 -19 0 25.671 2.092 9 -19 0 22.689 1.986 -9 19 0 21.806 2.306 9 19 0 24.445 2.254 0 -20 0 92.028 2.109 0 20 0 88.615 2.689 -1 -20 0 72.459 2.188 1 -20 0 73.588 1.815 -1 20 0 72.871 2.288 1 20 0 66.204 2.732 -2 -20 0 15.034 1.108 2 -20 0 14.035 0.970 -2 20 0 14.965 1.134 2 20 0 14.344 1.157 -3 -20 0 36.980 1.644 3 -20 0 36.321 1.452 -3 20 0 37.780 1.668 3 20 0 33.896 1.641 -4 -20 0 39.598 1.758 4 -20 0 38.327 1.525 -4 20 0 38.751 1.757 4 20 0 36.378 1.738 -5 -20 0 0.7148 0.8668 5 -20 0 2.8811 0.9758 -5 20 0 1.5904 0.9413 5 20 0 2.4672 0.9221 -6 -20 0 31.959 2.067 6 -20 0 33.735 2.046 -6 20 0 40.495 1.955 6 20 0 31.204 1.778 -7 -20 0 4.0363 1.2393 7 -20 0 5.3471 1.2107 -7 20 0 4.5525 1.4065 7 20 0 4.0932 1.3929 -8 -20 0 57.163 2.847 8 -20 0 60.189 2.801 -8 20 0 55.262 3.102 8 20 0 57.448 3.038 -9 -20 0 75.180 3.177 9 -20 0 76.541 3.329 -9 20 0 74.183 3.657 9 20 0 72.948 3.537 0 -21 0 3.9909 0.7889 0 21 0 3.5111 1.0647 -1 -21 0 134.31 3.45 1 -21 0 140.21 3.30 -1 21 0 140.53 3.50 1 21 0 137.18 4.34 -2 -21 0 23.472 1.366 2 -21 0 26.092 1.278 -2 21 0 24.297 1.404 2 21 0 22.480 1.760 -3 -21 0 4.5255 0.8933 3 -21 0 5.5541 0.8168 -3 21 0 5.5953 1.3176 3 21 0 4.9699 0.9487 -4 -21 0 15.068 1.253 4 -21 0 16.023 1.122 -4 21 0 17.934 1.347 4 21 0 16.810 1.314 -5 -21 0 17.649 1.409 5 -21 0 16.855 1.533 -5 21 0 20.284 1.485 5 21 0 18.469 1.424 -6 -21 0 17.448 1.401 6 -21 0 16.073 1.526 -6 21 0 16.001 1.450 6 21 0 13.443 1.351 -7 -21 0 12.133 1.333 7 -21 0 9.2974 1.4090 -7 21 0 11.114 1.705 7 21 0 10.159 1.618 -8 -21 0 15.515 1.533 8 -21 0 18.321 1.817 -8 21 0 16.352 2.039 8 21 0 14.900 1.905 -9 -21 0 6.6311 1.3524 9 -21 0 4.6845 1.4306 -9 21 0 6.5249 1.7462 9 21 0 5.6993 1.0413 0 -22 0 888.27 17.27 0 22 0 879.32 21.43 -1 -22 0 149.61 3.71 1 -22 0 142.64 4.34 -1 22 0 151.16 3.76 1 22 0 151.44 4.67 -2 -22 0 38.231 1.686 2 -22 0 38.766 1.539 -2 22 0 37.417 1.763 2 22 0 37.775 2.226 -3 -22 0 248.63 5.69 3 -22 0 254.69 5.47 -3 22 0 247.46 7.19 3 22 0 256.63 5.82 -4 -22 0 73.877 2.439 4 -22 0 69.167 2.186 -4 22 0 68.544 3.106 4 22 0 71.276 2.446 -5 -22 0 9.9459 1.2094 5 -22 0 9.2952 1.3142 -5 22 0 11.703 1.292 5 22 0 11.886 1.287 -6 -22 0 14.780 1.425 6 -22 0 15.088 1.562 -6 22 0 15.969 1.479 6 22 0 14.652 1.388 -7 -22 0 7.8722 1.2645 7 -22 0 8.2693 1.4140 -7 22 0 7.4395 1.5561 7 22 0 6.6813 1.5701 -8 -22 0 7.0644 1.3412 8 -22 0 11.105 1.571 -8 22 0 8.5673 1.7514 8 22 0 10.373 1.815 0 -23 0 3.3509 0.8329 0 23 0 2.4876 1.1175 -1 -23 0 3.8436 0.8964 1 -23 0 2.3955 0.9657 -1 23 0 4.9090 1.1723 1 23 0 3.3534 1.1804 -2 -23 0 280.19 6.21 2 -23 0 284.77 7.39 -2 23 0 280.11 7.80 2 23 0 277.77 7.76 -3 -23 0 195.33 4.65 3 -23 0 194.36 5.44 -3 23 0 190.45 5.90 3 23 0 189.76 5.80 -4 -23 0 79.530 2.597 4 -23 0 79.572 3.008 -4 23 0 84.735 3.469 4 23 0 76.618 2.628 -5 -23 0 9.2478 1.2189 5 -23 0 9.3079 1.3124 -5 23 0 9.0593 1.6664 5 23 0 7.1442 1.1879 -6 -23 0 122.85 3.59 6 -23 0 126.08 4.19 -6 23 0 124.97 3.64 6 23 0 121.10 3.61 -7 -23 0 43.495 2.214 7 -23 0 49.235 2.560 -7 23 0 50.055 2.895 7 23 0 49.171 2.834 -8 -23 0 0.5536 1.1062 8 -23 0 0.5199 1.2627 -8 23 0 -0.0688 1.4737 8 23 0 2.0484 1.5134 0 -24 0 24.772 1.729 0 24 0 25.759 1.926 -1 -24 0 13.563 1.183 1 -24 0 14.182 1.390 -1 24 0 14.157 1.539 1 24 0 13.372 1.587 -2 -24 0 12.530 1.222 2 -24 0 13.124 1.407 -2 24 0 13.028 1.684 2 24 0 13.736 1.612 -3 -24 0 212.22 5.04 3 -24 0 218.19 5.94 -3 24 0 212.16 6.39 3 24 0 205.29 6.27 -4 -24 0 22.895 1.572 4 -24 0 20.640 2.433 -4 24 0 24.030 2.136 4 24 0 22.582 1.574 -5 -24 0 57.664 2.304 5 -24 0 59.781 3.782 -5 24 0 55.889 3.047 5 24 0 54.780 2.357 -6 -24 0 86.197 2.847 6 -24 0 72.193 3.140 -6 24 0 79.604 3.696 6 24 0 78.501 3.467 -7 -24 0 97.933 3.227 7 -24 0 92.846 3.643 -7 24 0 97.186 5.970 7 24 0 98.062 5.334 0 -25 0 1.2500 1.0066 0 25 0 0.4804 1.1520 -1 -25 0 6.2537 1.0329 1 -25 0 7.2038 1.2036 -1 25 0 7.3710 1.3975 1 25 0 7.1885 1.4122 -2 -25 0 9.8000 1.1901 2 -25 0 8.9212 1.2823 -2 25 0 8.0512 2.1424 2 25 0 8.7990 1.4824 -3 -25 0 192.97 4.73 3 -25 0 194.93 8.09 -3 25 0 191.90 5.99 3 25 0 188.55 5.90 -4 -25 0 37.846 1.979 4 -25 0 39.872 3.167 -4 25 0 41.398 2.673 4 25 0 40.237 2.490 -5 -25 0 81.290 2.803 5 -25 0 75.928 4.482 -5 25 0 81.462 3.686 5 25 0 76.065 2.837 -6 -25 0 132.68 3.85 6 -25 0 129.52 6.38 -6 25 0 129.66 4.95 6 25 0 128.19 4.74 -7 -25 0 8.0191 1.3981 7 -25 0 10.778 2.195 -7 25 0 10.967 2.025 7 25 0 11.254 1.853 0 -26 0 103.03 3.59 0 26 0 101.51 3.83 -1 -26 0 11.685 1.438 1 -26 0 14.691 1.533 -1 26 0 12.471 1.595 1 26 0 16.535 1.756 -2 -26 0 0.7344 0.9628 2 -26 0 -0.4891 0.9916 -2 26 0 0.1017 1.8595 2 26 0 0.9351 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