data_shelx _audit_creation_method 'SHELXL-2016/4' _shelx_SHELXL_version_number '2016/4' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Be2 F0 Fe O10 Si2 Yb' _chemical_formula_weight 463.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Be' 'Be+2' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Yb' 'Yb' -0.3850 5.5486 '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 4.7770(9) _cell_length_b 7.560(2) _cell_length_c 10.017(2) _cell_angle_alpha 90 _cell_angle_beta 90.402(12) _cell_angle_gamma 90 _cell_volume 361.75(15) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 4.251 _exptl_crystal_F_000 423 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_absorpt_coefficient_mu 15.232 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _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 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 9938 _diffrn_reflns_av_unetI/netI 0.0513 _diffrn_reflns_av_R_equivalents 0.0539 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.033 _diffrn_reflns_theta_max 40.339 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.959 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.959 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.959 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 2158 _reflns_number_gt 1730 _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 ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2016/4 (Sheldrick, 2016)' _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^)+(0.0002P)^2^+2.0000P] 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 none _refine_ls_extinction_coef . _refine_ls_number_reflns 2158 _refine_ls_number_parameters 89 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0645 _refine_ls_R_factor_gt 0.0478 _refine_ls_wR_factor_ref 0.0949 _refine_ls_wR_factor_gt 0.0918 _refine_ls_goodness_of_fit_ref 1.508 _refine_ls_restrained_S_all 1.508 _refine_ls_shift/su_max 0.069 _refine_ls_shift/su_mean 0.003 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 Y Yb 1.00027(7) 0.10748(5) 0.32856(4) 0.01193(9) Uani 0.630(4) 1 d . . . . . Y1 Yb 1.006(3) 0.031(3) 0.3632(17) 0.008 Uiso 0.0123(7) 1 d . U . . . Y2 Yb 1.032900 0.041000 0.299500 0.008 Uiso 0.0076(8) 1 d . U . . . SI Si 0.4801(3) 0.27873(19) 0.07792(14) 0.0093(4) Uani 0.925(12) 1 d . . P . . SIB Be+2 0.4801(3) 0.27873(19) 0.07792(14) 0.0093(4) Uani 0.075(12) 1 d . . P . . FE Fe 0.000000 0.000000 0.000000 0.0139(3) Uani 0.946(8) 2 d S . . . . BEB Be+2 0.5346(11) 0.4130(8) 0.3349(5) 0.0132(14) Uani 0.939(10) 1 d . . P . . BES Si 0.5346(11) 0.4130(8) 0.3349(5) 0.0132(14) Uani 0.061(10) 1 d . . P . . O1 O 0.2398(7) 0.4129(5) 0.0302(4) 0.0147(7) Uani 1 1 d . . . . . O2 O 0.6744(7) 0.2869(5) 0.4518(3) 0.0125(7) Uani 1 1 d . . . . . O3 O 0.6892(7) 0.3470(5) 0.1947(3) 0.0137(7) Uani 1 1 d . . . . . O4 O 0.3136(7) 0.1070(5) 0.1406(4) 0.0131(7) Uani 1 1 d . . . . . O5F O 0.2009(7) 0.4123(5) 0.3325(4) 0.0150(7) Uani 1 1 d . . . . . 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 Y 0.00966(13) 0.01366(17) 0.01250(14) -0.00101(14) 0.00053(9) -0.00017(11) SI 0.0064(6) 0.0116(7) 0.0099(6) -0.0006(5) -0.0013(4) -0.0003(4) SIB 0.0064(6) 0.0116(7) 0.0099(6) -0.0006(5) -0.0013(4) -0.0003(4) FE 0.0078(4) 0.0224(6) 0.0116(4) 0.0043(4) -0.0011(3) 0.0000(4) BEB 0.010(2) 0.016(3) 0.014(2) 0.001(2) -0.0006(16) 0.0002(17) BES 0.010(2) 0.016(3) 0.014(2) 0.001(2) -0.0006(16) 0.0002(17) O1 0.0107(15) 0.0168(17) 0.0166(16) 0.0020(14) -0.0013(11) 0.0025(12) O2 0.0088(14) 0.0155(16) 0.0130(14) 0.0028(13) 0.0005(10) 0.0010(11) O3 0.0087(14) 0.0210(18) 0.0115(14) -0.0041(14) -0.0009(10) -0.0039(12) O4 0.0105(14) 0.0118(14) 0.0170(15) 0.0005(14) 0.0000(11) -0.0029(12) O5F 0.0076(14) 0.0212(18) 0.0160(16) -0.0023(15) -0.0020(11) 0.0001(12) _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 Y Y2 0.6019(4) . ? Y Y1 0.67(2) . ? Y O1 2.319(4) 4_666 ? Y O1 2.346(4) 2_645 ? Y O5F 2.384(4) 2_645 ? Y O2 2.411(3) . ? Y O4 2.413(3) 1_655 ? Y O3 2.478(4) 2_745 ? Y O5F 2.496(4) 1_655 ? Y O3 2.694(4) . ? Y BES 3.135(5) 2_745 ? Y BES 3.208(5) . ? Y1 Y2 0.657(17) . ? Y1 O1 1.825(18) 2_645 ? Y1 O1 2.050(17) 4_666 ? Y1 O3 2.101(17) 2_745 ? Y1 O5F 2.365(16) 2_645 ? Y1 O2 2.655(17) . ? Y1 Y1 2.78(4) 3_756 ? Y1 O4 2.741(17) 1_655 ? Y1 SI 3.064(17) 2_645 ? Y1 BES 3.102(16) 2_745 ? Y1 SI 3.163(18) 2_745 ? Y2 O5F 1.980(4) 2_645 ? Y2 O3 1.979(4) 2_745 ? Y2 O4 2.147(3) 1_655 ? Y2 O1 2.362(4) 2_645 ? Y2 O1 2.531(4) 4_666 ? Y2 BES 2.656(5) 2_745 ? Y2 O5F 2.937(4) 1_655 ? Y2 O2 2.958(3) . ? Y2 FE 3.0189(7) 1_655 ? Y2 O3 3.021(4) . ? SI O1 1.602(4) . ? SI O3 1.618(4) . ? SI O2 1.649(4) 4_565 ? SI O4 1.649(4) . ? SI Y1 3.064(17) 2_655 ? SI Y1 3.163(18) 2_755 ? SI Y2 3.2881(15) 2_755 ? SI Y2 3.3893(15) 2_655 ? SI Y1 3.430(16) 4_465 ? FE O5F 2.049(4) 4_565 ? FE O5F 2.049(4) 2_545 ? FE O4 2.203(4) 3 ? FE O4 2.203(4) . ? FE O2 2.289(4) 4_465 ? FE O2 2.289(4) 2_645 ? FE BES 2.839(5) 4_465 ? FE BES 2.839(5) 2_645 ? FE Y2 3.0189(7) 1_455 ? FE Y2 3.0189(7) 3_655 ? FE Y 3.3899(8) 1_455 ? FE Y 3.3899(8) 3_655 ? BES O5F 1.594(6) . ? BES O2 1.649(6) . ? BES O4 1.654(7) 2_655 ? BES O3 1.667(6) . ? BES Y2 2.656(5) 2_755 ? BES FE 2.839(5) 2_655 ? BES Y 3.135(5) 2_755 ? BES Y1 3.102(16) 2_755 ? BES Y2 3.169(5) 2_655 ? BES Y1 3.364(17) 2_655 ? BES Y 3.363(5) 2_655 ? O1 Y1 1.825(18) 2_655 ? O1 Y1 2.050(17) 4_465 ? O1 Y 2.319(4) 4_465 ? O1 Y 2.346(4) 2_655 ? O1 Y2 2.362(4) 2_655 ? O1 Y2 2.531(4) 4_465 ? O2 SI 1.649(4) 4_566 ? O2 FE 2.289(4) 2_655 ? O3 Y2 1.979(4) 2_755 ? O3 Y1 2.101(17) 2_755 ? O3 Y 2.478(4) 2_755 ? O4 BES 1.654(7) 2_645 ? O4 Y2 2.147(3) 1_455 ? O4 Y 2.413(3) 1_455 ? O4 Y1 2.741(17) 1_455 ? O5F Y2 1.980(4) 2_655 ? O5F FE 2.049(4) 2 ? O5F Y1 2.365(16) 2_655 ? O5F Y 2.384(4) 2_655 ? O5F Y 2.496(4) 1_455 ? O5F Y2 2.937(4) 1_455 ? 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 Y2 Y Y1 61.6(13) . . ? Y2 Y O1 103.76(10) . 4_666 ? Y1 Y O1 58.6(14) . 4_666 ? Y2 Y O1 84.11(10) . 2_645 ? Y1 Y O1 33.8(13) . 2_645 ? O1 Y O1 70.95(14) 4_666 2_645 ? Y2 Y O5F 42.29(9) . 2_645 ? Y1 Y O5F 80.3(14) . 2_645 ? O1 Y O5F 137.93(13) 4_666 2_645 ? O1 Y O5F 79.82(13) 2_645 2_645 ? Y2 Y O2 152.58(10) . . ? Y1 Y O2 103.9(13) . . ? O1 Y O2 84.71(13) 4_666 . ? O1 Y O2 73.97(13) 2_645 . ? O5F Y O2 115.86(12) 2_645 . ? Y2 Y O4 57.14(9) . 1_655 ? Y1 Y O4 112.3(13) . 1_655 ? O1 Y O4 111.97(12) 4_666 1_655 ? O1 Y O4 141.08(13) 2_645 1_655 ? O5F Y O4 73.78(12) 2_645 1_655 ? O2 Y O4 143.75(12) . 1_655 ? Y2 Y O3 29.94(9) . 2_745 ? Y1 Y O3 49.2(13) . 2_745 ? O1 Y O3 74.76(12) 4_666 2_745 ? O1 Y O3 81.60(12) 2_645 2_745 ? O5F Y O3 71.51(12) 2_645 2_745 ? O2 Y O3 152.18(12) . 2_745 ? O4 Y O3 63.28(12) 1_655 2_745 ? Y2 Y O5F 132.67(9) . 1_655 ? Y1 Y O5F 140.3(14) . 1_655 ? O1 Y O5F 81.98(13) 4_666 1_655 ? O1 Y O5F 139.36(12) 2_645 1_655 ? O5F Y O5F 137.32(8) 2_645 1_655 ? O2 Y O5F 73.85(12) . 1_655 ? O4 Y O5F 76.90(12) 1_655 1_655 ? O3 Y O5F 120.35(12) 2_745 1_655 ? Y2 Y O3 117.67(9) . . ? Y1 Y O3 148.3(13) . . ? O1 Y O3 138.16(12) 4_666 . ? O1 Y O3 116.82(11) 2_645 . ? O5F Y O3 82.01(12) 2_645 . ? O2 Y O3 61.37(11) . . ? O4 Y O3 87.47(11) 1_655 . ? O3 Y O3 144.69(5) 2_745 . ? O5F Y O3 66.28(11) 1_655 . ? Y2 Y BES 33.80(11) . 2_745 ? Y1 Y BES 81.0(13) . 2_745 ? O1 Y BES 94.38(13) 4_666 2_745 ? O1 Y BES 111.84(14) 2_645 2_745 ? O5F Y BES 68.91(13) 2_645 2_745 ? O2 Y BES 173.50(13) . 2_745 ? O4 Y BES 31.38(13) 1_655 2_745 ? O3 Y BES 31.91(13) 2_745 2_745 ? O5F Y BES 99.65(13) 1_655 2_745 ? O3 Y BES 116.48(13) . 2_745 ? Y2 Y BES 142.44(11) . . ? Y1 Y BES 129.1(13) . . ? O1 Y BES 111.63(13) 4_666 . ? O1 Y BES 95.60(13) 2_645 . ? O5F Y BES 100.53(13) 2_645 . ? O2 Y BES 30.08(13) . . ? O4 Y BES 116.77(13) 1_655 . ? O3 Y BES 171.88(13) 2_745 . ? O5F Y BES 66.49(13) 1_655 . ? O3 Y BES 31.30(12) . . ? BES Y BES 147.36(10) 2_745 . ? Y Y1 Y2 53.7(15) . . ? Y Y1 O1 134.3(17) . 2_645 ? Y2 Y1 O1 139.3(18) . 2_645 ? Y Y1 O1 105.1(16) . 4_666 ? Y2 Y1 O1 131.2(17) . 4_666 ? O1 Y1 O1 88.5(7) 2_645 4_666 ? Y Y1 O3 116.7(15) . 2_745 ? Y2 Y1 O3 70.4(14) . 2_745 ? O1 Y1 O3 106.7(10) 2_645 2_745 ? O1 Y1 O3 89.2(7) 4_666 2_745 ? Y Y1 O5F 83.4(14) . 2_645 ? Y2 Y1 O5F 47.4(12) . 2_645 ? O1 Y1 O5F 91.9(7) 2_645 2_645 ? O1 Y1 O5F 167.6(10) 4_666 2_645 ? O3 Y1 O5F 78.8(5) 2_745 2_645 ? Y Y1 O2 61.8(12) . . ? Y2 Y1 O2 111.4(19) . . ? O1 Y1 O2 77.0(5) 2_645 . ? O1 Y1 O2 84.2(6) 4_666 . ? O3 Y1 O2 172.5(8) 2_745 . ? O5F Y1 O2 107.9(6) 2_645 . ? Y Y1 Y1 130.6(19) . 3_756 ? Y2 Y1 Y1 169(2) . 3_756 ? O1 Y1 Y1 47.5(6) 2_645 3_756 ? O1 Y1 Y1 41.0(4) 4_666 3_756 ? O3 Y1 Y1 100.3(10) 2_745 3_756 ? O5F Y1 Y1 137.9(11) 2_645 3_756 ? O2 Y1 Y1 77.2(7) . 3_756 ? Y Y1 O4 54.6(11) . 1_655 ? Y2 Y1 O4 22.2(11) . 1_655 ? O1 Y1 O4 158.3(9) 2_645 1_655 ? O1 Y1 O4 109.1(6) 4_666 1_655 ? O3 Y1 O4 62.4(4) 2_745 1_655 ? O5F Y1 O4 68.2(4) 2_645 1_655 ? O2 Y1 O4 116.3(8) . 1_655 ? Y1 Y1 O4 148.3(9) 3_756 1_655 ? Y Y1 SI 127.4(15) . 2_645 ? Y2 Y1 SI 114.5(16) . 2_645 ? O1 Y1 SI 24.8(3) 2_645 2_645 ? O1 Y1 SI 112.4(7) 4_666 2_645 ? O3 Y1 SI 99.7(7) 2_745 2_645 ? O5F Y1 SI 67.1(4) 2_645 2_645 ? O2 Y1 SI 86.3(4) . 2_645 ? Y1 Y1 SI 71.7(7) 3_756 2_645 ? O4 Y1 SI 134.3(6) 1_655 2_645 ? Y Y1 BES 86.6(13) . 2_745 ? Y2 Y1 BES 42.7(12) . 2_745 ? O1 Y1 BES 134.0(9) 2_645 2_745 ? O1 Y1 BES 101.3(6) 4_666 2_745 ? O3 Y1 BES 30.3(3) 2_745 2_745 ? O5F Y1 BES 69.7(4) 2_645 2_745 ? O2 Y1 BES 148.2(8) . 2_745 ? Y1 Y1 BES 126.9(9) 3_756 2_745 ? O4 Y1 BES 32.1(2) 1_655 2_745 ? SI Y1 BES 119.0(6) 2_645 2_745 ? Y Y1 SI 129.7(15) . 2_745 ? Y2 Y1 SI 95.2(15) . 2_745 ? O1 Y1 SI 95.6(8) 2_645 2_745 ? O1 Y1 SI 63.5(5) 4_666 2_745 ? O3 Y1 SI 27.4(3) 2_745 2_745 ? O5F Y1 SI 104.1(6) 2_645 2_745 ? O2 Y1 SI 147.2(6) . 2_745 ? Y1 Y1 SI 74.6(7) 3_756 2_745 ? O4 Y1 SI 81.8(4) 1_655 2_745 ? SI Y1 SI 100.2(6) 2_645 2_745 ? BES Y1 SI 52.6(3) 2_745 2_745 ? Y Y2 Y1 64.6(17) . . ? Y Y2 O5F 125.91(11) . 2_645 ? Y1 Y2 O5F 118.5(15) . 2_645 ? Y Y2 O3 141.33(11) . 2_745 ? Y1 Y2 O3 91.4(16) . 2_745 ? O5F Y2 O3 91.74(15) 2_645 2_745 ? Y Y2 O4 109.24(10) . 1_655 ? Y1 Y2 O4 151.2(14) . 1_655 ? O5F Y2 O4 88.38(14) 2_645 1_655 ? O3 Y2 O4 76.80(14) 2_745 1_655 ? Y Y2 O1 81.20(10) . 2_645 ? Y1 Y2 O1 30.3(14) . 2_645 ? O5F Y2 O1 88.23(14) 2_645 2_645 ? O3 Y2 O1 92.77(14) 2_745 2_645 ? O4 Y2 O1 168.92(13) 1_655 2_645 ? Y Y2 O1 62.89(9) . 4_666 ? Y1 Y2 O1 37.6(14) . 4_666 ? O5F Y2 O1 153.12(13) 2_645 4_666 ? O3 Y2 O1 79.50(13) 2_745 4_666 ? O4 Y2 O1 113.74(12) 1_655 4_666 ? O1 Y2 O1 67.11(14) 2_645 4_666 ? Y Y2 BES 138.96(13) . 2_745 ? Y1 Y2 BES 127.7(15) . 2_745 ? O5F Y2 BES 85.40(15) 2_645 2_745 ? O3 Y2 BES 38.81(16) 2_745 2_745 ? O4 Y2 BES 38.47(16) 1_655 2_745 ? O1 Y2 BES 130.67(15) 2_645 2_745 ? O1 Y2 BES 102.27(14) 4_666 2_745 ? Y Y2 O5F 38.66(8) . 1_655 ? Y1 Y2 O5F 93.2(16) . 1_655 ? O5F Y2 O5F 134.19(12) 2_645 1_655 ? O3 Y2 O5F 121.49(13) 2_745 1_655 ? O4 Y2 O5F 71.92(12) 1_655 1_655 ? O1 Y2 O5F 117.54(11) 2_645 1_655 ? O1 Y2 O5F 70.19(11) 4_666 1_655 ? BES Y2 O5F 101.08(14) 2_745 1_655 ? Y Y2 O2 22.05(8) . . ? Y1 Y2 O2 56.7(16) . . ? O5F Y2 O2 109.10(13) 2_645 . ? O3 Y2 O2 147.27(12) 2_745 . ? O4 Y2 O2 127.09(12) 1_655 . ? O1 Y2 O2 63.95(12) 2_645 . ? O1 Y2 O2 70.51(11) 4_666 . ? BES Y2 O2 160.96(14) 2_745 . ? O5F Y2 O2 60.02(10) 1_655 . ? Y Y2 FE 123.68(4) . 1_655 ? Y1 Y2 FE 160.9(15) . 1_655 ? O5F Y2 FE 42.35(10) 2_645 1_655 ? O3 Y2 FE 89.03(10) 2_745 1_655 ? O4 Y2 FE 46.83(10) 1_655 1_655 ? O1 Y2 FE 130.58(9) 2_645 1_655 ? O1 Y2 FE 159.82(8) 4_666 1_655 ? BES Y2 FE 59.63(12) 2_745 1_655 ? O5F Y2 FE 102.83(7) 1_655 1_655 ? O2 Y2 FE 123.42(7) . 1_655 ? Y Y2 O3 52.16(8) . . ? Y1 Y2 O3 108.3(16) . . ? O5F Y2 O3 80.90(13) 2_645 . ? O3 Y2 O3 160.17(4) 2_745 . ? O4 Y2 O3 84.57(12) 1_655 . ? O1 Y2 O3 105.29(11) 2_645 . ? O1 Y2 O3 114.81(11) 4_666 . ? BES Y2 O3 121.72(14) 2_745 . ? O5F Y2 O3 56.95(10) 1_655 . ? O2 Y2 O3 51.89(9) . . ? FE Y2 O3 73.08(7) 1_655 . ? O1 SI O3 116.8(2) . . ? O1 SI O2 111.6(2) . 4_565 ? O3 SI O2 107.57(19) . 4_565 ? O1 SI O4 105.41(19) . . ? O3 SI O4 105.8(2) . . ? O2 SI O4 109.3(2) 4_565 . ? O1 SI Y1 28.5(3) . 2_655 ? O3 SI Y1 97.3(4) . 2_655 ? O2 SI Y1 140.0(3) 4_565 2_655 ? O4 SI Y1 92.8(3) . 2_655 ? O1 SI Y1 103.2(4) . 2_755 ? O3 SI Y1 36.7(3) . 2_755 ? O2 SI Y1 83.3(3) 4_565 2_755 ? O4 SI Y1 141.3(3) . 2_755 ? Y1 SI Y1 100.2(6) 2_655 2_755 ? O1 SI Y2 103.48(15) . 2_755 ? O3 SI Y2 26.60(13) . 2_755 ? O2 SI Y2 93.83(13) 4_565 2_755 ? O4 SI Y2 132.40(14) . 2_755 ? Y1 SI Y2 95.0(4) 2_655 2_755 ? Y1 SI Y2 11.5(3) 2_755 2_755 ? O1 SI Y2 38.69(14) . 2_655 ? O3 SI Y2 89.75(14) . 2_655 ? O2 SI Y2 149.97(15) 4_565 2_655 ? O4 SI Y2 88.32(13) . 2_655 ? Y1 SI Y2 10.2(3) 2_655 2_655 ? Y1 SI Y2 98.2(3) 2_755 2_655 ? Y2 SI Y2 91.34(4) 2_755 2_655 ? O1 SI Y1 22.9(4) . 4_465 ? O3 SI Y1 136.2(4) . 4_465 ? O2 SI Y1 91.1(3) 4_565 4_465 ? O4 SI Y1 104.5(3) . 4_465 ? Y1 SI Y1 50.3(6) 2_655 4_465 ? Y1 SI Y1 111.9(3) 2_755 4_465 ? Y2 SI Y1 116.4(3) 2_755 4_465 ? Y2 SI Y1 60.4(3) 2_655 4_465 ? O5F FE O5F 180.0(3) 4_565 2_545 ? O5F FE O4 85.16(13) 4_565 3 ? O5F FE O4 94.84(13) 2_545 3 ? O5F FE O4 94.84(13) 4_565 . ? O5F FE O4 85.16(13) 2_545 . ? O4 FE O4 180.0 3 . ? O5F FE O2 85.47(13) 4_565 4_465 ? O5F FE O2 94.53(13) 2_545 4_465 ? O4 FE O2 70.47(13) 3 4_465 ? O4 FE O2 109.53(13) . 4_465 ? O5F FE O2 94.53(13) 4_565 2_645 ? O5F FE O2 85.47(13) 2_545 2_645 ? O4 FE O2 109.53(13) 3 2_645 ? O4 FE O2 70.47(13) . 2_645 ? O2 FE O2 180.00(17) 4_465 2_645 ? O5F FE BES 79.47(14) 4_565 4_465 ? O5F FE BES 100.53(14) 2_545 4_465 ? O4 FE BES 35.54(15) 3 4_465 ? O4 FE BES 144.46(15) . 4_465 ? O2 FE BES 35.50(14) 4_465 4_465 ? O2 FE BES 144.50(14) 2_645 4_465 ? O5F FE BES 100.53(14) 4_565 2_645 ? O5F FE BES 79.47(14) 2_545 2_645 ? O4 FE BES 144.46(15) 3 2_645 ? O4 FE BES 35.54(15) . 2_645 ? O2 FE BES 144.50(14) 4_465 2_645 ? O2 FE BES 35.50(14) 2_645 2_645 ? BES FE BES 180.0(2) 4_465 2_645 ? O5F FE Y2 139.38(10) 4_565 1_455 ? O5F FE Y2 40.62(10) 2_545 1_455 ? O4 FE Y2 134.71(9) 3 1_455 ? O4 FE Y2 45.29(9) . 1_455 ? O2 FE Y2 99.66(9) 4_465 1_455 ? O2 FE Y2 80.34(9) 2_645 1_455 ? BES FE Y2 126.18(11) 4_465 1_455 ? BES FE Y2 53.82(11) 2_645 1_455 ? O5F FE Y2 40.62(10) 4_565 3_655 ? O5F FE Y2 139.38(10) 2_545 3_655 ? O4 FE Y2 45.29(9) 3 3_655 ? O4 FE Y2 134.71(9) . 3_655 ? O2 FE Y2 80.34(9) 4_465 3_655 ? O2 FE Y2 99.66(9) 2_645 3_655 ? BES FE Y2 53.82(11) 4_465 3_655 ? BES FE Y2 126.18(11) 2_645 3_655 ? Y2 FE Y2 180.0 1_455 3_655 ? O5F FE Y 136.09(11) 4_565 1_455 ? O5F FE Y 43.91(11) 2_545 1_455 ? O4 FE Y 134.78(9) 3 1_455 ? O4 FE Y 45.22(9) . 1_455 ? O2 FE Y 91.81(9) 4_465 1_455 ? O2 FE Y 88.19(9) 2_645 1_455 ? BES FE Y 120.34(11) 4_465 1_455 ? BES FE Y 59.66(11) 2_645 1_455 ? Y2 FE Y 8.497(7) 1_455 1_455 ? Y2 FE Y 171.503(7) 3_655 1_455 ? O5F FE Y 43.91(11) 4_565 3_655 ? O5F FE Y 136.09(11) 2_545 3_655 ? O4 FE Y 45.22(9) 3 3_655 ? O4 FE Y 134.78(9) . 3_655 ? O2 FE Y 88.19(9) 4_465 3_655 ? O2 FE Y 91.81(9) 2_645 3_655 ? BES FE Y 59.66(11) 4_465 3_655 ? BES FE Y 120.34(11) 2_645 3_655 ? Y2 FE Y 171.503(7) 1_455 3_655 ? Y2 FE Y 8.497(7) 3_655 3_655 ? Y FE Y 180.0 1_455 3_655 ? O5F BES O2 114.1(4) . . ? O5F BES O4 116.3(4) . 2_655 ? O2 BES O4 103.4(3) . 2_655 ? O5F BES O3 115.8(4) . . ? O2 BES O3 104.2(3) . . ? O4 BES O3 101.2(3) 2_655 . ? O5F BES Y2 140.8(3) . 2_755 ? O2 BES Y2 105.0(3) . 2_755 ? O4 BES Y2 53.87(19) 2_655 2_755 ? O3 BES Y2 48.07(18) . 2_755 ? O5F BES FE 142.0(3) . 2_655 ? O2 BES FE 53.7(2) . 2_655 ? O4 BES FE 50.75(19) 2_655 2_655 ? O3 BES FE 102.1(3) . 2_655 ? Y2 BES FE 66.55(12) 2_755 2_655 ? O5F BES Y 134.9(3) . 2_755 ? O2 BES Y 110.9(3) . 2_755 ? O4 BES Y 49.46(18) 2_655 2_755 ? O3 BES Y 51.77(19) . 2_755 ? Y2 BES Y 7.24(2) 2_755 2_755 ? FE BES Y 68.94(12) 2_655 2_755 ? O5F BES Y1 134.8(4) . 2_755 ? O2 BES Y1 109.6(4) . 2_755 ? O4 BES Y1 61.8(4) 2_655 2_755 ? O3 BES Y1 39.4(4) . 2_755 ? Y2 BES Y1 9.6(4) 2_755 2_755 ? FE BES Y1 75.6(3) 2_655 2_755 ? Y BES Y1 12.4(4) 2_755 2_755 ? O5F BES Y2 30.96(19) . 2_655 ? O2 BES Y2 145.0(3) . 2_655 ? O4 BES Y2 99.5(3) 2_655 2_655 ? O3 BES Y2 96.7(3) . 2_655 ? Y2 BES Y2 109.86(18) 2_755 2_655 ? FE BES Y2 147.2(2) 2_655 2_655 ? Y BES Y2 104.03(16) 2_755 2_655 ? Y1 BES Y2 104.4(3) 2_755 2_655 ? O5F BES Y 133.7(3) . . ? O2 BES Y 47.14(18) . . ? O4 BES Y 109.8(3) 2_655 . ? O3 BES Y 57.1(2) . . ? Y2 BES Y 73.16(12) 2_755 . ? FE BES Y 68.77(11) 2_655 . ? Y BES Y 80.40(12) 2_755 . ? Y1 BES Y 72.6(3) 2_755 . ? Y2 BES Y 143.39(19) 2_655 . ? O5F BES Y1 39.6(3) . 2_655 ? O2 BES Y1 151.4(4) . 2_655 ? O4 BES Y1 100.7(4) 2_655 2_655 ? O3 BES Y1 85.7(4) . 2_655 ? Y2 BES Y1 101.6(3) 2_755 2_655 ? FE BES Y1 151.2(4) 2_655 2_655 ? Y BES Y1 96.4(3) 2_755 2_655 ? Y1 BES Y1 95.2(4) 2_755 2_655 ? Y2 BES Y1 11.0(3) 2_655 2_655 ? Y BES Y1 135.1(4) . 2_655 ? O5F BES Y 40.4(2) . 2_655 ? O2 BES Y 154.4(3) . 2_655 ? O4 BES Y 90.9(2) 2_655 2_655 ? O3 BES Y 93.5(2) . 2_655 ? Y2 BES Y 100.67(16) 2_755 2_655 ? FE BES Y 140.5(2) 2_655 2_655 ? Y BES Y 94.57(14) 2_755 2_655 ? Y1 BES Y 95.8(3) 2_755 2_655 ? Y2 BES Y 10.013(18) 2_655 2_655 ? Y BES Y 146.08(19) . 2_655 ? Y1 BES Y 11.5(3) 2_655 2_655 ? SI O1 Y1 126.7(5) . 2_655 ? SI O1 Y1 139.5(6) . 4_465 ? Y1 O1 Y1 91.5(7) 2_655 4_465 ? SI O1 Y 124.5(2) . 4_465 ? Y1 O1 Y 103.1(5) 2_655 4_465 ? Y1 O1 Y 16.3(6) 4_465 4_465 ? SI O1 Y 124.7(2) . 2_655 ? Y1 O1 Y 11.9(6) 2_655 2_655 ? Y1 O1 Y 95.5(5) 4_465 2_655 ? Y O1 Y 109.05(14) 4_465 2_655 ? SI O1 Y2 116.22(19) . 2_655 ? Y1 O1 Y2 10.5(5) 2_655 2_655 ? Y1 O1 Y2 101.8(5) 4_465 2_655 ? Y O1 Y2 112.63(14) 4_465 2_655 ? Y O1 Y2 14.69(2) 2_655 2_655 ? SI O1 Y2 129.3(2) . 4_465 ? Y1 O1 Y2 102.6(5) 2_655 4_465 ? Y1 O1 Y2 11.3(5) 4_465 4_465 ? Y O1 Y2 13.35(2) 4_465 4_465 ? Y O1 Y2 105.94(13) 2_655 4_465 ? Y2 O1 Y2 112.89(14) 2_655 4_465 ? BES O2 SI 119.4(3) . 4_566 ? BES O2 FE 90.8(3) . 2_655 ? SI O2 FE 115.83(19) 4_566 2_655 ? BES O2 Y 102.8(2) . . ? SI O2 Y 126.3(2) 4_566 . ? FE O2 Y 93.66(12) 2_655 . ? BES O2 Y1 115.0(5) . . ? SI O2 Y1 112.1(5) 4_566 . ? FE O2 Y1 100.2(4) 2_655 . ? Y O2 Y1 14.3(4) . . ? BES O2 Y2 103.3(2) . . ? SI O2 Y2 122.49(19) 4_566 . ? FE O2 Y2 98.99(11) 2_655 . ? Y O2 Y2 5.38(2) . . ? Y1 O2 Y2 11.9(4) . . ? SI O3 BES 115.4(3) . . ? SI O3 Y2 131.9(2) . 2_755 ? BES O3 Y2 93.1(3) . 2_755 ? SI O3 Y1 116.0(5) . 2_755 ? BES O3 Y1 110.3(6) . 2_755 ? Y2 O3 Y1 18.2(5) 2_755 2_755 ? SI O3 Y 123.5(2) . 2_755 ? BES O3 Y 96.3(3) . 2_755 ? Y2 O3 Y 8.73(3) 2_755 2_755 ? Y1 O3 Y 14.1(5) 2_755 2_755 ? SI O3 Y 118.8(2) . . ? BES O3 Y 91.6(2) . . ? Y2 O3 Y 96.67(13) 2_755 . ? Y1 O3 Y 101.6(5) 2_755 . ? Y O3 Y 104.63(12) 2_755 . ? SI O3 Y2 109.78(18) . . ? BES O3 Y2 100.4(2) . . ? Y2 O3 Y2 101.22(13) 2_755 . ? Y1 O3 Y2 103.1(5) 2_755 . ? Y O3 Y2 108.49(12) 2_755 . ? Y O3 Y2 10.164(18) . . ? BES O4 SI 122.9(3) 2_645 . ? BES O4 Y2 87.7(2) 2_645 1_455 ? SI O4 Y2 140.4(2) . 1_455 ? BES O4 FE 93.7(2) 2_645 . ? SI O4 FE 111.91(19) . . ? Y2 O4 FE 87.88(12) 1_455 . ? BES O4 Y 99.2(2) 2_645 1_455 ? SI O4 Y 126.8(2) . 1_455 ? Y2 O4 Y 13.62(3) 1_455 1_455 ? FE O4 Y 94.39(12) . 1_455 ? BES O4 Y1 86.0(5) 2_645 1_455 ? SI O4 Y1 137.6(4) . 1_455 ? Y2 O4 Y1 6.6(3) 1_455 1_455 ? FE O4 Y1 94.4(4) . 1_455 ? Y O4 Y1 13.2(4) 1_455 1_455 ? BES O5F Y2 124.6(3) . 2_655 ? BES O5F FE 117.4(3) . 2 ? Y2 O5F FE 97.03(15) 2_655 2 ? BES O5F Y1 115.0(5) . 2_655 ? Y2 O5F Y1 14.1(4) 2_655 2_655 ? FE O5F Y1 111.1(5) 2 2_655 ? BES O5F Y 114.0(3) . 2_655 ? Y2 O5F Y 11.80(3) 2_655 2_655 ? FE O5F Y 99.49(15) 2 2_655 ? Y1 O5F Y 16.3(5) 2_655 2_655 ? BES O5F Y 112.8(3) . 1_455 ? Y2 O5F Y 103.21(15) 2_655 1_455 ? FE O5F Y 97.45(14) 2 1_455 ? Y1 O5F Y 100.4(5) 2_655 1_455 ? Y O5F Y 114.08(14) 2_655 1_455 ? BES O5F Y2 106.1(3) . 1_455 ? Y2 O5F Y2 104.02(14) 2_655 1_455 ? FE O5F Y2 105.79(14) 2 1_455 ? Y1 O5F Y2 99.1(5) 2_655 1_455 ? Y O5F Y2 114.02(13) 2_655 1_455 ? Y O5F Y2 8.664(19) 1_455 1_455 ? _refine_diff_density_max 4.432 _refine_diff_density_min -3.171 _refine_diff_density_rms 0.764 _shelx_res_file ; TITL Gadolinite Z2A from White Cloud Ionized atom scat facs, no F shelx.res created by SHELXL-2016/4 at 16:12:51 on 09-Feb-2020 CELL 0.71073 4.7770 7.5604 10.0166 90 90.402 90 ZERR 2.00 0.0009 0.0021 0.0024 0.00 0.012 0.00 LATT 1 SYMM -X, .5+Y, .5-Z SFAC Be+2 5.69034 -.01336 1.19706 0.3900 1.03057 1.97441 0.2015 4.90642 = -6.11950 0.000 0.0000 8.01 0.02 9.01218 SFAC O 3.37198 7.69746 0.27366 3.17177 1.55523 0.32273 4.18953 24.99640 = 0.23627 0.0106 0.006 32.5 0.66 15.9994 SFAC F 3.63220 5.27756 3.51057 14.7353 1.26064 0.442258 0.940706 47.3437 = 0.653396 0.0171 0.0103 51.5 1.36 18.9984 SFAC SI 4.43918 1.64167 3.20345 3.43757 1.19453 0.214900 0.416530 6.65365 = 0.746297 0.0817 0.0704 310 1.11 28.085 SFAC FE 11.0424 4.65380 7.37400 0.305300 4.13460 12.0546 0.439900 31.2809 = 1.00970 0.3463 0.8444 3490 1.32 55.845 SFAC YB 27.8917 1.73272 18.7614 0.138790 12.6072 7.64412 5.47647 16.8153 = 2.26001 -0.3850 5.5486 23100 1.87 173.054 UNIT 4 20 0 4 2 2 MERG 2 L.S. 6 LIST 5 BOND ACTA PLAN 2 FMAP 2 TWIN -1 0 0 0 1 0 0 0 1 2 WGHT 0.000200 2.000000 BASF 0.99368 FVAR 0.54937 0.48012 0.27873 0.07792 0.92503 0.00642 0.01159 FVAR 0.00988 -0.00057 -0.00131 -0.00031 0.53457 0.41302 0.33486 FVAR 0.93873 0.00999 0.01562 0.01408 0.00094 -0.00058 0.00024 Y 6 1.000275 0.107477 0.328561 0.63029 0.00966 0.01366 = 0.01250 -0.00101 0.00053 -0.00017 Y1 6 1.005567 0.031048 0.363220 0.01230 10.00800 Y2 6 11.032900 10.041000 10.299500 0.00757 10.00800 SI 4 21.000000 31.000000 41.000000 51.00000 61.00000 71.00000 = 81.00000 91.00000 101.00000 111.00000 SIB 1 21.000000 31.000000 41.000000 -51.00000 61.00000 71.00000 = 81.00000 91.00000 101.00000 111.00000 FE 5 10.000000 10.000000 10.000000 0.47306 0.00777 0.02237 = 0.01165 0.00433 -0.00108 0.00000 BEB 1 121.000000 131.000000 141.000000 151.00000 161.00000 171.00000 = 181.00000 191.00000 201.00000 211.00000 BES 4 121.000000 131.000000 141.000000 -151.00000 161.00000 171.00000 = 181.00000 191.00000 201.00000 211.00000 O1 2 0.239847 0.412879 0.030191 11.00000 0.01068 0.01677 = 0.01662 0.00201 -0.00128 0.00249 O2 2 0.674439 0.286861 0.451835 11.00000 0.00881 0.01551 = 0.01305 0.00283 0.00055 0.00100 O3 2 0.689186 0.346959 0.194734 11.00000 0.00865 0.02100 = 0.01147 -0.00410 -0.00094 -0.00386 O4 2 0.313635 0.107009 0.140634 11.00000 0.01055 0.01181 = 0.01698 0.00045 0.00004 -0.00289 O5F 2 0.200905 0.412281 0.332467 11.00000 0.00764 0.02119 = 0.01604 -0.00228 -0.00201 0.00009 HKLF 4 REM Gadolinite Z2A from White Cloud Ionized atom scat facs, no F REM R1 = 0.0478 for 1730 Fo > 4sig(Fo) and 0.0645 for all 2158 data REM 89 parameters refined using 0 restraints END WGHT 0.0619 1.0511 REM Highest difference peak 4.432, deepest hole -3.171, 1-sigma level 0.764 Q1 1 0.9544 0.1941 0.2947 11.00000 0.05 4.43 Q2 1 0.9758 0.1768 0.3700 11.00000 0.05 4.22 ; _shelx_res_checksum 99418 _shelx_hkl_file ; -1 0 0 6619.58 279.361 5 1 0 0 6325.20 281.871 3 1 0 0 6237.09 264.230 4 1 0 0 6410.33 277.670 5 1 0 0 6410.31 279.297 5 1 0 0 6273.22 241.348 11 -1 0 0 6638.07 277.779 5 -1 0 0 6116.17 281.810 3 2 0 0 7011.05 297.498 4 2 0 0 6883.16 310.684 5 2 0 0 7476.85 314.559 5 2 0 0 6937.48 270.886 11 -2 0 0 7049.67 313.690 5 -2 0 0 6989.60 316.178 3 -2 0 0 7286.26 310.835 5 3 0 0 6726.60 302.236 5 -3 0 0 6855.97 297.051 5 3 0 0 6523.70 259.596 11 -3 0 0 6717.35 303.140 3 -4 0 0 7641.72 344.159 3 4 0 0 7441.48 294.470 11 -5 0 0 1567.90 87.3147 2 5 0 0 1605.07 75.9349 11 6 0 0 3022.57 135.023 11 0 -1 0 1.68938 3.06039 10 0 -1 0 3.59171 2.69920 5 0 -1 0 0.72189 1.70276 14 0 -1 0 4.82367 1.78534 4 0 -1 0 2.94345 2.42423 3 0 -1 0 0.44430 1.69644 3 0 -1 0 0.71550 1.60848 5 0 -1 0 -0.7807 0.87093 13 0 1 0 1.88406 2.43276 5 0 1 0 2.05456 1.98995 3 0 1 0 0.94722 1.87341 14 0 1 0 1.49036 2.30280 13 0 1 0 -2.8106 1.29976 5 0 1 0 0.40964 1.51888 3 -1 -1 0 2.35361 2.69201 5 -1 -1 0 3.81225 1.70510 5 -1 -1 0 0.80438 1.75753 4 -1 -1 0 4.52369 2.11658 3 1 -1 0 3.99051 2.13935 4 -1 -1 0 -0.0799 2.32531 3 1 -1 0 3.38908 1.96366 11 1 -1 0 3.40742 2.98880 13 1 -1 0 0.63731 2.27154 5 1 -1 0 2.43284 2.23682 3 1 1 0 5.88522 2.88071 4 1 1 0 6.19467 2.17261 5 1 1 0 4.26307 2.49929 5 1 1 0 2.92941 1.80141 3 1 1 0 4.75514 2.47177 3 -1 1 0 2.90093 2.22514 3 -1 1 0 4.99810 2.88574 5 1 1 0 3.24767 1.71549 11 2 -1 0 152.687 15.4902 13 -2 -1 0 161.578 13.9393 5 2 -1 0 177.476 14.5419 5 -2 -1 0 164.518 12.7362 3 2 -1 0 159.019 13.2257 4 -2 -1 0 168.908 11.5688 5 2 -1 0 167.031 11.6771 11 2 1 0 172.264 14.2784 5 2 1 0 153.898 11.0214 5 2 1 0 153.749 10.7967 11 2 1 0 154.408 13.1543 4 -2 1 0 161.262 13.4610 5 -2 1 0 168.758 11.7254 5 -2 1 0 156.509 12.7059 3 3 -1 0 2.31130 3.70344 11 -3 -1 0 3.37991 3.43118 5 3 -1 0 -1.4263 3.51796 13 -3 -1 0 3.24234 3.75264 3 3 -1 0 5.08696 5.33002 4 -3 1 0 7.61256 4.09125 5 -3 1 0 -1.2405 3.92463 3 3 1 0 1.95902 3.79427 11 3 1 0 -1.6270 4.83621 4 3 1 0 2.03050 4.51614 5 -4 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1397.58 82.8923 2 4 4 -2 1360.97 87.8503 2 -3 -4 2 1192.04 67.3564 8 3 -4 -2 1197.87 62.6211 11 3 -4 -2 1179.57 71.3139 3 -3 -4 2 1173.20 65.4117 3 3 -4 -2 1246.54 70.4746 4 -3 4 2 1277.07 74.8498 2 -3 4 2 1239.21 71.4175 3 3 4 -2 1216.01 74.1235 2 2 -4 -2 2262.32 105.227 4 2 -4 -2 2058.87 95.8019 11 -2 -4 2 2070.52 101.197 3 2 -4 -2 1960.12 108.953 3 -2 4 2 2251.68 111.630 3 2 4 -2 2128.74 103.252 5 1 -4 -2 1071.07 65.5186 5 1 -4 -2 1099.45 64.4634 3 -1 -4 2 1143.11 54.4365 3 1 -4 -2 929.497 79.3472 13 -1 -4 2 1087.94 54.2259 4 1 -4 -2 1075.42 58.4883 4 -1 4 2 1033.94 72.2070 14 -1 4 2 1174.85 79.4282 13 1 4 -2 1061.25 55.5661 5 -1 4 2 1148.79 67.6512 3 1 4 -2 1128.74 55.5402 3 -1 4 2 1056.66 63.2777 5 0 -4 -2 4229.14 183.605 5 0 -4 -2 3554.28 177.189 6 0 -4 2 3556.58 177.519 3 0 -4 -2 4001.17 169.497 4 0 -4 2 3684.73 174.818 3 0 -4 2 3739.32 217.283 13 0 -4 -2 3781.48 183.325 3 0 -4 -2 3961.10 236.277 10 0 -4 2 3782.67 236.335 10 0 -4 -2 4037.13 231.070 13 0 -4 2 3672.11 163.353 4 0 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10.8567 1 6 3 -3 25.9212 23.0927 2 -5 -3 3 111.382 13.6041 1 5 -3 -3 80.9489 18.5991 11 -5 -3 3 109.107 24.6663 8 5 3 -3 77.3169 23.9933 2 5 3 -3 73.7939 15.6362 11 -5 3 3 77.1575 18.4568 2 -4 -3 3 23.2429 6.19762 1 4 -3 -3 31.9146 11.3247 11 -4 -3 3 36.5947 12.8421 8 4 3 -3 18.7894 7.80005 11 -4 3 3 16.2169 11.2269 2 4 3 -3 17.4113 12.4644 2 3 -3 -3 388.646 28.6852 11 -3 -3 3 377.763 27.4719 8 3 -3 -3 363.595 33.5136 5 3 -3 -3 361.917 31.6175 3 -3 -3 3 334.711 25.6273 3 -3 3 3 356.590 30.1292 3 3 3 -3 316.180 21.1129 11 2 -3 -3 64.2015 15.5873 3 -2 -3 3 54.8732 9.02260 3 2 -3 -3 61.2501 13.6476 4 2 -3 -3 59.7059 16.4933 5 2 -3 -3 50.4660 12.4438 11 2 3 -3 52.3461 10.2231 5 2 3 -3 54.1904 7.64238 11 -2 3 3 48.7110 15.6661 13 -2 3 3 61.1158 14.0265 3 -1 -3 3 113.792 10.1060 3 1 -3 -3 124.515 20.7417 3 -1 -3 3 118.530 9.29128 3 1 -3 -3 95.9035 15.3821 4 -1 -3 3 113.677 9.64513 4 -1 -3 3 128.544 8.42974 5 1 -3 -3 79.7787 16.3849 5 -1 3 3 103.876 21.1264 14 1 3 -3 121.872 11.2906 9 1 3 -3 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5 -3 868.788 64.4328 2 -4 5 3 927.216 64.7375 2 3 -5 -3 813.699 52.1049 11 -3 -5 3 768.628 42.5391 17 -3 -5 3 844.350 50.1381 8 3 -5 -3 782.271 39.3721 1 -3 -5 3 762.534 36.5481 1 -3 5 3 808.539 59.7395 2 3 5 -3 806.127 55.1148 2 -2 -5 3 2510.73 117.590 17 2 -5 -3 2430.41 115.046 11 2 -5 -3 2315.26 130.353 3 -2 -5 3 2355.95 118.021 3 -2 5 3 2678.46 147.644 2 -2 5 3 2600.29 133.612 3 1 -5 -3 2430.37 110.974 4 -1 -5 3 2122.16 104.133 3 -1 -5 3 2346.70 149.848 10 1 -5 -3 2191.99 117.711 3 -1 5 3 2331.12 123.138 3 -1 5 3 2047.44 133.347 14 1 5 -3 2131.25 107.110 5 0 -5 -3 457.915 31.2428 4 0 -5 -3 470.968 37.4163 5 0 -5 3 333.272 45.4277 10 0 -5 -3 422.353 46.0507 10 0 -5 -3 491.581 36.6030 3 0 -5 3 395.536 23.8283 4 0 5 3 418.135 40.6285 14 -1 -5 -3 1713.97 93.6751 3 1 -5 3 1697.12 77.9939 4 -1 -5 -3 1819.76 85.7995 4 -1 -5 -3 1495.77 117.687 10 -1 -5 -3 1848.48 95.7626 5 1 -5 3 1975.09 134.650 10 1 5 3 1692.16 103.947 14 1 5 3 1751.19 99.3755 5 1 5 3 1679.84 100.757 3 2 -5 3 2275.06 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18.4909 14 4 2 4 95.3468 12.8021 1 -4 2 -4 72.2612 13.4570 2 -5 -2 -4 6.73497 8.87429 2 5 -2 4 -0.8092 4.67862 1 5 2 4 1.52952 7.36311 1 -5 2 -4 12.5819 8.73847 2 6 -2 4 133.350 16.8990 1 -6 -2 -4 130.975 23.3952 2 -6 2 -4 120.999 22.0226 2 7 -2 4 16.7131 13.3916 1 -7 2 -4 68.1788 20.3887 2 8 -2 4 80.2487 21.3650 1 -8 2 -4 87.1894 26.5196 2 -7 -3 4 288.726 50.8102 8 7 3 -4 295.106 57.4710 2 -6 -3 4 325.172 47.8340 8 -6 -3 4 341.055 25.9315 1 6 3 -4 414.511 59.9282 2 -5 -3 4 1947.50 109.510 8 5 -3 -4 1889.01 97.3368 11 -5 -3 4 1912.95 85.5389 1 5 3 -4 2039.68 90.7189 11 5 3 -4 1917.48 120.814 2 -4 -3 4 863.034 41.4232 1 -4 -3 4 863.326 55.6992 8 4 -3 -4 873.092 53.3728 11 4 3 -4 944.374 46.5373 11 -4 3 4 891.517 57.6564 2 4 3 -4 887.863 62.5054 2 -3 -3 4 2328.88 121.298 3 3 -3 -4 2564.94 131.102 5 3 -3 -4 2463.09 129.746 3 -3 -3 4 2605.73 124.101 8 3 -3 -4 2467.78 112.895 11 3 3 -4 2638.05 135.504 2 3 3 -4 2538.34 103.328 11 -3 3 4 2450.13 128.676 3 -2 -3 4 1056.55 55.5274 3 2 -3 -4 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