data_itsiite _audit_creation_method SHELXL-2013 _chemical_name_mineral 'itsiite' _chemical_compound_source 'Gun claim, Yukon, Canada' _chemical_formula_sum 'B2 Ba2 Ca O14 Si4' _chemical_formula_weight 672.74 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 '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' 'B' 'B' 0.0013 0.0007 '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' _space_group_crystal_system tetragonal _space_group_IT_number 121 _space_group_name_H-M_alt 'I -4 2 m' _space_group_name_Hall 'I -4 2' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' '-x, y, -z' '-y, -x, z' 'x, -y, -z' 'y, x, z' 'x+1/2, y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 10.9515(5) _cell_length_b 10.9515(5) _cell_length_c 10.3038(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1235.79(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 3.616 _exptl_crystal_F_000 1240 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.025 _exptl_absorpt_coefficient_mu 7.217 _shelx_estimated_absorpt_T_min 0.411 _shelx_estimated_absorpt_T_max 0.840 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 4224 _diffrn_reflns_av_unetI/netI 0.0224 _diffrn_reflns_av_R_equivalents 0.0231 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.955 _diffrn_reflns_theta_max 30.462 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measured_fraction_theta_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_point_group_measured_fraction_full 0.985 _reflns_number_total 1008 _reflns_number_gt 992 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.753 _reflns_Friedel_fraction_max 0.995 _reflns_Friedel_fraction_full 0.992 _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 'CrystalClear-2.0 (Rigaku, 2012)' _computing_cell_refinement 'CrystalClear-2.0 (Rigaku, 2012)' _computing_data_reduction 'CrystalClear-2.0 (Rigaku, 2012)' _computing_structure_solution 'SIR2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _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^)+(0.0158P)^2^+1.2380P] 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_abs_structure_details ; Flack x determined using 405 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack -0.009(11) _refine_ls_number_reflns 1008 _refine_ls_number_parameters 58 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0182 _refine_ls_R_factor_gt 0.0177 _refine_ls_wR_factor_ref 0.0384 _refine_ls_wR_factor_gt 0.0381 _refine_ls_goodness_of_fit_ref 1.152 _refine_ls_restrained_S_all 1.152 _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 Ba Ba 0.20510(2) 0.20510(2) 0.99881(3) 0.00998(9) Uani 1 2 d S T P . . Ca Ca 0.0000 0.0000 0.24310(11) 0.0092(2) Uani 1 4 d S T P . . Si Si 0.51470(9) 0.20071(8) 0.23644(8) 0.00622(17) Uani 1 1 d . . . . . B B 0.5000 0.3320(4) 0.0000 0.0044(7) Uani 1 2 d S T P . . O1 O 0.4056(2) 0.4056(2) 0.0665(3) 0.0075(7) Uani 1 2 d S T P . . O2 O 0.5605(2) 0.2525(3) 0.0980(2) 0.0100(5) Uani 1 1 d . . . . . O3 O 0.4973(3) 0.3022(2) 0.3454(2) 0.0112(4) Uani 1 1 d . . . . . O4 O 0.6233(3) 0.1106(3) 0.2880(2) 0.0140(5) 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 Ba 0.00937(10) 0.00937(10) 0.01120(12) 0.00087(11) 0.00087(11) -0.00020(9) Ca 0.0077(3) 0.0077(3) 0.0121(5) 0.000 0.000 -0.0012(7) Si 0.0052(5) 0.0047(4) 0.0088(3) 0.0003(3) 0.0004(3) -0.0004(4) B 0.0022(19) 0.0053(19) 0.0055(16) 0.000 0.001(3) 0.000 O1 0.0069(12) 0.0069(12) 0.0087(18) 0.0006(9) 0.0006(9) 0.0018(12) O2 0.0081(12) 0.0103(12) 0.0114(11) 0.0036(10) 0.0015(9) 0.0014(11) O3 0.0128(11) 0.0093(11) 0.0117(9) -0.0014(8) -0.0019(13) 0.0031(18) O4 0.0146(14) 0.0119(13) 0.0154(12) 0.0010(11) -0.0030(11) 0.0059(10) _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 Ba O3 2.724(3) 14 ? Ba O3 2.724(3) 11 ? Ba O3 2.786(3) 15_456 ? Ba O3 2.786(3) 12_546 ? Ba O2 2.802(3) 5_656 ? Ba O2 2.802(3) 2_566 ? Ba O4 3.114(3) 15_456 ? Ba O4 3.114(3) 12_546 ? Ba O1 3.183(4) 1_556 ? Ba Si 3.5851(10) 15_456 ? Ba Si 3.5851(10) 12_546 ? Ba Si 3.7639(10) 14 ? Ca O3 2.350(2) 13_545 ? Ca O3 2.350(2) 10_455 ? Ca O3 2.350(2) 15_455 ? Ca O3 2.350(2) 12_545 ? Ca O1 2.446(4) 12_545 ? Ca O1 2.446(4) 10_455 ? Ca B 3.223(3) 12_545 ? Ca B 3.223(3) 11 ? Ca B 3.223(3) 10_455 ? Ca B 3.223(3) 9_445 ? Ca Si 3.2883(9) 12_545 ? Ca Si 3.2883(9) 15_455 ? Si O3 1.592(2) . ? Si O2 1.615(3) . ? Si O4 1.633(3) 12_545 ? Si O4 1.634(3) . ? Si Ca 3.2884(9) 10 ? Si Ba 3.5852(10) 10_556 ? Si Ba 3.7639(10) 11_554 ? B O1 1.479(3) . ? B O1 1.479(3) 4_655 ? B O2 1.489(4) 5_655 ? B O2 1.489(4) . ? B Ca 3.223(3) 10 ? B Ca 3.223(3) 9_554 ? O1 B 1.479(3) 2_565 ? O1 Ca 2.446(4) 10 ? O1 Ba 3.183(4) 1_554 ? O2 Ba 2.802(3) 4_656 ? O3 Ca 2.350(2) 10 ? O3 Ba 2.724(3) 11_554 ? O3 Ba 2.786(3) 10_556 ? O4 Si 1.633(3) 10 ? O4 Ba 3.114(3) 10_556 ? 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 O3 Ba O3 67.37(10) 14 11 ? O3 Ba O3 106.66(8) 14 15_456 ? O3 Ba O3 70.65(7) 11 15_456 ? O3 Ba O3 70.65(7) 14 12_546 ? O3 Ba O3 106.66(8) 11 12_546 ? O3 Ba O3 67.72(10) 15_456 12_546 ? O3 Ba O2 88.35(7) 14 5_656 ? O3 Ba O2 122.98(8) 11 5_656 ? O3 Ba O2 163.46(7) 15_456 5_656 ? O3 Ba O2 112.51(7) 12_546 5_656 ? O3 Ba O2 122.98(8) 14 2_566 ? O3 Ba O2 88.35(7) 11 2_566 ? O3 Ba O2 112.51(7) 15_456 2_566 ? O3 Ba O2 163.46(7) 12_546 2_566 ? O2 Ba O2 62.23(11) 5_656 2_566 ? O3 Ba O4 158.14(7) 14 15_456 ? O3 Ba O4 101.20(8) 11 15_456 ? O3 Ba O4 51.49(7) 15_456 15_456 ? O3 Ba O4 96.58(7) 12_546 15_456 ? O2 Ba O4 113.25(7) 5_656 15_456 ? O2 Ba O4 73.20(7) 2_566 15_456 ? O3 Ba O4 101.20(8) 14 12_546 ? O3 Ba O4 158.14(7) 11 12_546 ? O3 Ba O4 96.58(7) 15_456 12_546 ? O3 Ba O4 51.49(7) 12_546 12_546 ? O2 Ba O4 73.20(7) 5_656 12_546 ? O2 Ba O4 113.25(7) 2_566 12_546 ? O4 Ba O4 82.84(10) 15_456 12_546 ? O3 Ba O1 135.16(6) 14 1_556 ? O3 Ba O1 135.16(6) 11 1_556 ? O3 Ba O1 117.20(7) 15_456 1_556 ? O3 Ba O1 117.20(7) 12_546 1_556 ? O2 Ba O1 47.03(7) 5_656 1_556 ? O2 Ba O1 47.03(7) 2_566 1_556 ? O4 Ba O1 66.23(7) 15_456 1_556 ? O4 Ba O1 66.23(7) 12_546 1_556 ? O3 Ba Si 131.19(5) 14 15_456 ? O3 Ba Si 88.66(6) 11 15_456 ? O3 Ba Si 25.15(5) 15_456 15_456 ? O3 Ba Si 77.28(6) 12_546 15_456 ? O2 Ba Si 138.62(5) 5_656 15_456 ? O2 Ba Si 96.61(6) 2_566 15_456 ? O4 Ba Si 27.08(5) 15_456 15_456 ? O4 Ba Si 85.58(5) 12_546 15_456 ? O1 Ba Si 92.06(5) 1_556 15_456 ? O3 Ba Si 88.66(6) 14 12_546 ? O3 Ba Si 131.19(5) 11 12_546 ? O3 Ba Si 77.28(6) 15_456 12_546 ? O3 Ba Si 25.15(5) 12_546 12_546 ? O2 Ba Si 96.61(6) 5_656 12_546 ? O2 Ba Si 138.62(5) 2_566 12_546 ? O4 Ba Si 85.58(5) 15_456 12_546 ? O4 Ba Si 27.08(5) 12_546 12_546 ? O1 Ba Si 92.06(5) 1_556 12_546 ? Si Ba Si 75.86(3) 15_456 12_546 ? O3 Ba Si 21.69(5) 14 14 ? O3 Ba Si 77.72(6) 11 14 ? O3 Ba Si 128.26(5) 15_456 14 ? O3 Ba Si 84.22(6) 12_546 14 ? O2 Ba Si 67.15(5) 5_656 14 ? O2 Ba Si 106.22(6) 2_566 14 ? O4 Ba Si 178.82(5) 15_456 14 ? O4 Ba Si 98.34(5) 12_546 14 ? O1 Ba Si 114.18(5) 1_556 14 ? Si Ba Si 152.86(2) 15_456 14 ? Si Ba Si 95.49(2) 12_546 14 ? O3 Ca O3 82.67(17) 13_545 10_455 ? O3 Ca O3 134.33(11) 13_545 15_455 ? O3 Ca O3 80.00(18) 10_455 15_455 ? O3 Ca O3 80.00(18) 13_545 12_545 ? O3 Ca O3 134.33(11) 10_455 12_545 ? O3 Ca O3 82.67(17) 15_455 12_545 ? O3 Ca O1 85.22(9) 13_545 12_545 ? O3 Ca O1 134.89(8) 10_455 12_545 ? O3 Ca O1 134.89(8) 15_455 12_545 ? O3 Ca O1 85.22(9) 12_545 12_545 ? O3 Ca O1 134.89(8) 13_545 10_455 ? O3 Ca O1 85.22(9) 10_455 10_455 ? O3 Ca O1 85.22(9) 15_455 10_455 ? O3 Ca O1 134.89(8) 12_545 10_455 ? O1 Ca O1 73.38(17) 12_545 10_455 ? O3 Ca B 108.15(7) 13_545 12_545 ? O3 Ca B 147.62(9) 10_455 12_545 ? O3 Ca B 109.01(7) 15_455 12_545 ? O3 Ca B 78.04(8) 12_545 12_545 ? O1 Ca B 25.89(4) 12_545 12_545 ? O1 Ca B 65.33(10) 10_455 12_545 ? O3 Ca B 147.62(9) 13_545 11 ? O3 Ca B 108.15(7) 10_455 11 ? O3 Ca B 78.04(8) 15_455 11 ? O3 Ca B 109.01(7) 12_545 11 ? O1 Ca B 65.33(10) 12_545 11 ? O1 Ca B 25.89(4) 10_455 11 ? B Ca B 47.59(8) 12_545 11 ? O3 Ca B 109.01(7) 13_545 10_455 ? O3 Ca B 78.04(8) 10_455 10_455 ? O3 Ca B 108.15(7) 15_455 10_455 ? O3 Ca B 147.62(9) 12_545 10_455 ? O1 Ca B 65.33(10) 12_545 10_455 ? O1 Ca B 25.89(4) 10_455 10_455 ? B Ca B 69.59(13) 12_545 10_455 ? B Ca B 47.59(9) 11 10_455 ? O3 Ca B 78.04(8) 13_545 9_445 ? O3 Ca B 109.01(7) 10_455 9_445 ? O3 Ca B 147.62(9) 15_455 9_445 ? O3 Ca B 108.15(7) 12_545 9_445 ? O1 Ca B 25.89(4) 12_545 9_445 ? O1 Ca B 65.33(10) 10_455 9_445 ? B Ca B 47.59(9) 12_545 9_445 ? B Ca B 69.59(13) 11 9_445 ? B Ca B 47.59(8) 10_455 9_445 ? O3 Ca Si 93.30(9) 13_545 12_545 ? O3 Ca Si 160.53(7) 10_455 12_545 ? O3 Ca Si 89.55(9) 15_455 12_545 ? O3 Ca Si 26.74(5) 12_545 12_545 ? O1 Ca Si 63.14(5) 12_545 12_545 ? O1 Ca Si 110.43(6) 10_455 12_545 ? B Ca Si 51.58(7) 12_545 12_545 ? B Ca Si 85.38(2) 11 12_545 ? B Ca Si 121.07(7) 10_455 12_545 ? B Ca Si 88.58(2) 9_445 12_545 ? O3 Ca Si 160.53(7) 13_545 15_455 ? O3 Ca Si 93.30(9) 10_455 15_455 ? O3 Ca Si 26.74(5) 15_455 15_455 ? O3 Ca Si 89.55(9) 12_545 15_455 ? O1 Ca Si 110.43(6) 12_545 15_455 ? O1 Ca Si 63.14(5) 10_455 15_455 ? B Ca Si 85.38(2) 12_545 15_455 ? B Ca Si 51.58(7) 11 15_455 ? B Ca Si 88.58(2) 10_455 15_455 ? B Ca Si 121.07(7) 9_445 15_455 ? Si Ca Si 84.16(3) 12_545 15_455 ? O3 Si O2 114.51(14) . . ? O3 Si O4 111.78(17) . 12_545 ? O2 Si O4 107.89(14) . 12_545 ? O3 Si O4 106.23(14) . . ? O2 Si O4 105.86(14) . . ? O4 Si O4 110.4(2) 12_545 . ? O3 Si Ca 41.63(8) . 10 ? O2 Si Ca 73.85(10) . 10 ? O4 Si Ca 119.10(11) 12_545 10 ? O4 Si Ca 128.07(11) . 10 ? O3 Si Ba 48.07(13) . 10_556 ? O2 Si Ba 112.98(10) . 10_556 ? O4 Si Ba 139.08(9) 12_545 10_556 ? O4 Si Ba 60.19(10) . 10_556 ? Ca Si Ba 72.12(2) 10 10_556 ? O3 Si Ba 39.23(12) . 11_554 ? O2 Si Ba 137.46(10) . 11_554 ? O4 Si Ba 73.47(10) 12_545 11_554 ? O4 Si Ba 113.41(10) . 11_554 ? Ca Si Ba 69.48(2) 10 11_554 ? Ba Si Ba 75.324(18) 10_556 11_554 ? O1 B O1 114.0(4) . 4_655 ? O1 B O2 108.81(17) . 5_655 ? O1 B O2 108.38(15) 4_655 5_655 ? O1 B O2 108.38(15) . . ? O1 B O2 108.81(17) 4_655 . ? O2 B O2 108.4(4) 5_655 . ? O1 B Ca 46.24(14) . 10 ? O1 B Ca 94.0(2) 4_655 10 ? O2 B Ca 152.96(10) 5_655 10 ? O2 B Ca 77.11(12) . 10 ? O1 B Ca 94.0(2) . 9_554 ? O1 B Ca 46.24(14) 4_655 9_554 ? O2 B Ca 77.11(12) 5_655 9_554 ? O2 B Ca 152.96(10) . 9_554 ? Ca B Ca 110.41(13) 10 9_554 ? B O1 B 123.1(3) 2_565 . ? B O1 Ca 107.87(14) 2_565 10 ? B O1 Ca 107.87(14) . 10 ? B O1 Ba 90.25(18) 2_565 1_554 ? B O1 Ba 90.25(18) . 1_554 ? Ca O1 Ba 139.35(14) 10 1_554 ? B O2 Si 131.77(19) . . ? B O2 Ba 105.93(12) . 4_656 ? Si O2 Ba 122.27(13) . 4_656 ? Si O3 Ca 111.63(11) . 10 ? Si O3 Ba 119.08(16) . 11_554 ? Ca O3 Ba 105.22(11) 10 11_554 ? Si O3 Ba 106.77(16) . 10_556 ? Ca O3 Ba 103.89(11) 10 10_556 ? Ba O3 Ba 109.24(7) 11_554 10_556 ? Si O4 Si 146.64(17) 10 . ? Si O4 Ba 120.26(12) 10 10_556 ? Si O4 Ba 92.73(12) . 10_556 ? _refine_diff_density_max 1.822 _refine_diff_density_min -0.567 _refine_diff_density_rms 0.149 _shelxl_version_number 2013-4 _shelx_res_file ; TITL Gunn CELL 0.71075 10.95150 10.95150 10.30380 90.000 90.000 90.000 ZERR 4 0.00046 0.00046 0.00073 0.000 0.000 0.000 LATT -2 SYMM +Y, -X, -Z SYMM -X, -Y, +Z SYMM -Y, +X, -Z SYMM -X, +Y, -Z SYMM -Y, -X, +Z SYMM +X, -Y, -Z SYMM +Y, +X, +Z SFAC BA CA SI B O UNIT 8 4 16 8 56 L.S. 8 omit 0 3 1 omit 0 2 2 omit 0 5 1 omit 2 2 2 omit 1 5 0 FMAP 2 PLAN 8 ACTA SIZE 0.150 0.100 0.025 WGHT 0.015800 1.238000 FVAR 0.32595 BA 1 0.205105 0.205105 0.998813 10.50000 0.00937 0.00937 = 0.01120 0.00087 0.00087 -0.00020 CA 2 0.000000 0.000000 0.243102 10.25000 0.00771 0.00771 = 0.01213 0.00000 0.00000 -0.00115 SI 3 0.514702 0.200711 0.236441 11.00000 0.00518 0.00470 = 0.00880 0.00034 0.00039 -0.00035 B 4 0.500000 0.332043 0.000000 10.50000 0.00219 0.00532 = 0.00555 0.00000 0.00126 0.00000 O1 5 0.405649 0.405649 0.066542 10.50000 0.00689 0.00689 = 0.00873 0.00057 0.00057 0.00176 O2 5 0.560501 0.252487 0.098011 11.00000 0.00813 0.01031 = 0.01143 0.00361 0.00147 0.00143 O3 5 0.497321 0.302249 0.345404 11.00000 0.01276 0.00926 = 0.01166 -0.00139 -0.00190 0.00309 O4 5 0.623272 0.110647 0.288010 11.00000 0.01463 0.01193 = 0.01539 0.00101 -0.00296 0.00590 HKLF 4 REM Gunn REM R1 = 0.0177 for 992 Fo > 4sig(Fo) and 0.0182 for all 1008 data REM 58 parameters refined using 0 restraints END WGHT 0.0158 1.2387 REM Highest difference peak 1.822, deepest hole -0.567, 1-sigma level 0.149 Q1 1 0.0000 0.0000 0.0000 10.12500 0.05 1.82 Q2 1 0.0000 0.0000 0.1719 10.25000 0.05 0.94 Q3 1 0.2243 0.2243 1.0720 10.50000 0.05 0.76 Q4 1 0.4829 0.2412 0.3118 11.00000 0.05 0.71 Q5 1 0.5097 0.2240 0.3050 11.00000 0.05 0.64 Q6 1 0.2103 0.2103 0.9232 10.50000 0.05 0.64 Q7 1 0.5000 0.5000 0.0000 10.12500 0.05 0.63 Q8 1 0.1660 0.1660 0.9955 10.50000 0.05 0.53 ; _shelx_res_checksum 10140 _shelx_hkl_file ; 0 0 2 1269.60 21.83 0 0 -2 1280.10 25.88 -1 2 1 511.36 9.76 -2 1 1 509.52 8.23 -2 -1 1 518.77 7.14 2 1 1 514.03 7.65 1 2 1 532.57 10.22 -1 -2 -1 501.60 8.33 2 1 -1 492.88 7.46 2 -1 -1 524.24 8.38 -2 -1 -1 487.19 8.14 1 -2 -1 537.29 9.94 1 1 -2 1138.25 19.15 1 -1 -2 1136.45 22.25 -1 1 2 1156.08 22.30 1 1 2 1128.43 18.75 1 -1 2 1119.13 18.81 -1 -1 2 1137.72 19.07 -1 -1 -2 1162.32 22.44 -2 -2 0 85.78 2.80 2 -2 0 87.13 3.58 -2 0 -220324.01 495.22 0 -2 -219509.08 484.98 2 0 -220735.20 500.85 0 2 220567.75 500.32 -2 0 221185.83 507.10 2 0 220478.29 500.08 3 -1 0 103.96 4.19 1 -3 0 106.04 4.73 -1 -3 0 98.49 3.69 -3 0 111726.11 229.12 3 0 111345.20 224.38 0 3 110976.43 241.10 3 0 -111264.93 220.36 0 -3 -110921.90 237.06 0 -1 3 57.64 4.76 -1 0 3 60.01 4.56 -1 0 -3 68.54 4.71 0 1 -3 76.19 4.69 0 -1 -3 60.62 4.73 1 0 -3 81.24 4.86 1 0 3 81.69 7.27 0 1 3 75.09 4.53 -2 -2 -211977.28 268.05 2 -2 -213067.04 293.05 -2 2 213273.74 295.52 -2 -2 213571.88 293.15 2 2 213450.31 289.40 2 3 1 6344.30 117.42 -3 2 1 6107.84 118.31 -3 -2 1 6280.65 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-3 10 463.08 28.63 -3 -1 -10 472.97 27.86 -8 -7 -3 1774.05 51.75 -8 -7 3 2069.82 52.76 8 -7 -3 1907.80 70.97 7 -8 -3 1959.63 59.61 -8 -7 3 1972.91 44.02 -7 -8 -3 1873.98 46.49 -7 -8 3 1960.64 50.64 -7 -8 3 1942.68 45.55 8 -7 3 1789.35 54.32 7 -8 3 1715.76 55.39 5 -9 -4 964.21 54.10 -5 -9 -4 943.87 31.14 9 -5 -4 983.73 33.16 -9 -5 4 915.88 23.44 9 -5 4 965.80 33.15 9 5 4 931.03 21.95 -5 -9 4 975.49 40.47 6 -4 -8 177.42 18.60 -6 -4 8 234.58 16.18 -4 -6 8 233.22 17.88 -6 4 8 202.58 17.75 4 6 8 209.34 16.84 6 4 8 203.58 15.86 -4 6 8 234.61 28.36 6 -4 8 173.53 19.00 -4 -6 -8 196.49 18.41 4 -6 8 219.07 19.74 -6 -4 -8 188.63 17.08 4 -6 -8 207.62 20.10 4 9 5 252.96 24.20 9 -4 -5 248.28 16.06 -4 -9 5 253.28 16.90 -4 9 5 279.54 20.20 -4 -9 -5 299.00 17.31 -9 -4 5 232.47 10.28 -9 4 5 303.19 22.32 9 -4 5 304.88 16.38 9 4 5 249.03 10.34 4 -9 -5 270.32 21.87 5 -10 1 4399.63 127.37 -5 -10 -1 4440.15 120.96 10 -5 -1 4426.81 119.32 5 -10 -1 4483.66 129.51 -5 -10 1 4487.57 122.30 10 -5 1 4430.84 121.78 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7.74 7.61 0 4 10 8.23 12.39 4 0 10 12.49 11.89 0 -4 10 7.91 8.59 10 1 -5 343.66 15.36 10 -1 -5 302.57 17.24 -1 -10 -5 379.92 32.66 -10 -1 5 303.51 16.06 1 10 5 272.93 21.02 1 -10 -5 299.47 23.89 10 -1 5 364.85 24.91 10 1 5 308.55 15.45 -1 10 5 359.08 22.62 -10 1 5 402.31 19.55 -7 -9 0 754.71 21.57 7 -9 0 796.87 34.20 9 -7 0 758.22 30.07 -3 -11 0 84.12 11.66 11 -3 0 92.78 7.07 3 -11 0 96.64 14.46 -3 -7 -8 3811.04 114.96 -7 -3 -8 3870.41 114.66 -3 7 8 3843.72 115.53 -7 3 8 3966.28 128.42 7 -3 8 3831.00 114.75 -3 -7 8 3863.08 113.12 3 7 8 3888.92 112.34 -7 -3 8 3904.30 126.69 3 -7 8 3803.74 114.54 7 3 8 3835.33 112.80 3 -7 -8 4042.21 123.86 7 -3 -8 3895.79 116.91 9 3 6 1986.83 60.54 -9 -3 6 1977.06 59.02 -3 9 6 1794.66 62.86 9 -3 -6 1868.16 69.21 3 -9 -6 1965.10 67.95 -3 -9 -6 1855.66 61.36 9 -3 6 1798.69 56.05 -9 3 6 1872.69 64.13 -3 -9 6 1970.66 61.16 3 9 6 1921.02 58.10 -3 3 10 211.78 30.67 -3 -3 10 213.70 19.47 3 -3 -10 201.62 22.27 3 3 -10 174.43 20.92 -3 -3 -10 215.26 20.76 3 -3 10 176.39 20.98 3 3 10 198.30 20.37 11 0 3 154.62 8.95 11 0 3 126.34 4.62 11 0 -3 141.08 7.97 0 -11 -3 160.37 16.28 0 -11 3 169.14 15.69 5 -4 -9 1141.24 64.56 -4 -5 9 1030.45 43.07 -4 -5 -9 1043.42 46.26 -5 -4 -9 1080.48 44.46 -5 4 9 1091.59 44.51 5 4 9 1068.48 41.59 -5 -4 9 1099.81 42.47 4 5 9 1055.82 43.34 4 -5 9 1059.25 45.49 5 -4 9 1133.39 46.55 -4 5 9 1115.93 45.22 4 -5 -9 1121.19 46.86 -8 -8 -2 601.46 23.33 -8 -8 2 566.35 19.87 -8 -8 2 582.74 16.72 8 -8 -2 540.82 27.61 8 -8 2 594.66 27.80 -4 -2 -10 459.42 29.47 2 4 10 453.75 28.32 2 -4 10 496.12 31.28 -2 -4 10 469.64 41.73 -4 2 10 476.29 29.05 2 -4 -10 480.86 47.28 4 2 -10 479.69 28.84 4 -2 10 460.79 41.09 4 2 10 465.93 28.48 -2 4 10 451.25 30.60 -4 -2 10 463.91 40.39 -2 -4 -10 471.46 30.90 4 -2 -10 425.52 30.60 4 -10 -4 2025.45 85.27 -4 -10 -4 1906.04 57.47 10 -4 -4 1969.08 66.27 10 -4 4 1917.16 53.48 3 -11 2 101.31 15.96 -3 -11 2 95.87 19.34 11 -3 2 118.63 8.52 11 -3 2 130.61 13.23 3 -11 -2 124.69 16.49 11 -3 -2 138.12 13.11 -3 -11 -2 113.56 19.92 -7 -9 2 1860.32 51.60 7 -9 -2 1830.51 61.43 -7 -9 -2 1934.12 55.78 9 -7 -2 1809.59 69.14 -7 -9 2 1910.43 46.09 9 -7 2 1870.33 68.85 7 -9 2 1807.80 60.84 10 -5 -3 2521.72 78.34 -5 -10 -3 2491.07 78.77 5 -10 -3 2554.16 99.73 10 -5 3 2468.24 76.73 -5 -10 3 2620.15 80.34 5 -10 3 2440.07 78.38 2 -11 3 6.40 7.36 -2 -11 3 21.73 6.50 11 -2 3 1.39 5.29 11 -2 3 20.95 6.52 11 -2 -3 9.08 4.25 2 -11 -3 5.17 12.24 -2 -11 -3 9.38 10.33 6 -10 0 1472.07 53.72 10 -6 0 1459.56 44.25 -6 -10 0 1495.14 40.04 0 8 8 994.74 42.99 8 0 8 1040.14 40.23 -8 0 8 1007.18 48.46 8 0 -8 1004.33 53.33 0 -8 8 1058.26 60.23 0 -8 -8 1065.80 45.94 0 -9 7 1726.88 60.59 0 9 7 1592.35 55.87 9 0 -7 1603.14 69.08 -9 0 7 1627.61 48.25 9 0 7 1600.36 53.28 0 -9 -7 1679.33 78.61 -3 6 9 73.11 12.79 6 3 -9 40.80 11.69 3 -6 -9 73.45 13.66 -3 -6 -9 54.28 18.91 3 6 9 42.67 17.75 6 3 9 33.39 11.03 3 -6 9 48.32 13.27 -6 -3 9 24.01 16.23 6 -3 -9 35.32 19.05 6 -3 9 41.62 12.36 -3 -6 9 48.38 12.38 -6 -3 -9 45.77 11.17 -6 3 9 48.39 17.70 -10 -3 5 2408.05 54.86 10 -3 5 2475.26 80.18 -10 3 5 2653.12 67.16 3 10 5 2466.81 73.15 -3 -10 5 2655.72 77.79 -3 10 5 2482.27 79.14 10 -3 -5 2501.66 70.74 3 -10 -5 2470.16 102.10 -3 -10 -5 2576.25 91.42 10 3 5 2288.74 54.32 -1 0 -11 145.47 30.61 0 1 -11 167.20 21.91 1 0 -11 187.97 21.30 0 -1 11 159.71 19.71 0 1 11 174.68 21.14 1 0 11 159.27 32.17 -1 0 11 187.68 20.60 0 -1 -11 162.23 20.38 11 -4 1 203.17 17.56 -4 -11 -1 208.23 15.53 11 -4 -1 231.66 12.21 4 -11 1 197.01 20.88 4 -11 -1 240.15 22.05 -4 -11 1 225.78 15.69 -7 7 6 436.79 25.58 7 7 6 426.68 19.45 7 -7 6 435.37 27.30 -7 -7 6 436.99 30.67 -7 -7 -6 471.37 23.35 7 -7 -6 413.26 25.95 -5 -1 10 503.68 29.26 5 -1 10 481.32 42.45 -1 -5 -10 463.70 33.04 1 -5 -10 505.23 34.25 -5 1 10 467.26 29.76 -1 -5 10 502.38 32.60 -1 5 10 447.26 32.62 5 1 10 499.54 42.44 5 1 -10 491.37 29.78 5 -1 -10 462.46 30.61 1 5 10 501.54 44.78 -5 -1 -10 486.13 43.60 1 -5 10 531.98 32.97 11 -1 -4 17.55 8.54 1 -11 -4 16.09 9.23 11 -1 4 13.22 8.92 -1 -11 -4 27.42 8.61 2 8 8 608.71 31.02 2 -8 -8 654.01 51.86 -8 -2 8 615.05 37.60 -2 8 8 588.58 48.07 8 2 8 590.46 28.60 8 -2 8 557.89 42.26 -2 -8 -8 581.13 32.68 8 2 -8 569.43 40.75 8 -2 -8 613.70 30.89 -2 -8 8 625.44 31.71 2 -8 8 545.11 35.28 -8 2 8 557.04 38.94 -6 -7 -7 7.49 12.58 6 -7 -7 21.08 9.93 -7 -6 7 25.60 7.39 7 6 7 41.14 6.86 -6 7 7 20.93 9.05 -7 -6 -7 8.49 12.30 7 -6 -7 12.01 14.09 -6 -7 7 19.42 7.91 6 7 7 25.94 7.29 -7 6 7 9.92 13.32 7 -6 7 10.83 9.31 6 -7 7 14.71 9.72 -9 2 7 1192.23 39.92 9 2 7 1188.13 54.04 -9 -2 7 1258.96 39.61 9 -2 7 1168.95 43.93 -2 9 7 1194.44 48.69 -2 -9 -7 1230.09 62.51 -2 -9 7 1217.79 47.15 2 9 7 1192.61 59.88 9 2 -7 1172.78 43.59 9 -2 -7 1181.15 58.47 2 -9 -7 1242.26 51.51 2 -9 7 1256.34 71.64 0 7 9 4178.06 127.14 0 -7 9 4321.68 134.21 -7 0 9 4019.19 138.97 7 0 -9 4248.64 129.20 0 -7 -9 4081.42 153.84 7 0 9 4237.34 127.06 6 -10 2 287.17 22.50 -6 -10 2 284.08 15.35 -6 -10 -2 306.83 15.78 6 -10 -2 326.19 35.21 10 -6 2 283.13 17.13 10 -6 -2 291.94 24.83 10 0 6 1658.93 53.44 -10 0 6 1696.81 55.17 0 10 6 1618.69 58.00 0 -10 6 1708.19 62.38 10 0 -6 1598.41 64.69 0 -10 -6 1626.09 60.63 -8 6 6 75.84 12.41 8 -6 -6 68.68 20.69 6 -8 6 89.34 14.96 6 8 6 91.33 10.79 -6 8 6 95.53 14.38 -6 -8 -6 84.99 11.80 8 -6 6 69.87 13.52 -6 -8 6 126.15 11.29 8 6 6 81.31 13.51 6 -8 -6 89.49 14.75 -8 -6 6 74.49 10.66 -8 -6 -6 72.71 16.86 7 -8 -5 1215.79 46.14 7 8 5 1195.80 44.48 -7 -8 5 1152.06 48.35 -8 -7 5 1190.19 38.05 -8 -7 -5 1163.79 49.21 8 7 5 1174.76 41.72 8 -7 -5 1136.33 44.45 -7 -8 -5 1229.45 40.09 -1 2 -11 519.00 35.93 -2 -1 -11 521.71 34.21 -2 1 -11 597.17 36.36 -1 -2 -11 594.01 37.10 1 -2 -11 600.68 37.22 1 2 -11 589.15 36.25 2 1 -11 572.72 34.81 2 -1 -11 563.35 36.16 1 -2 11 577.84 35.56 1 2 11 625.58 50.44 -2 -1 11 609.09 47.77 -1 -2 11 601.40 34.78 -1 2 11 568.32 35.97 -2 1 11 581.99 48.84 2 1 11 576.61 35.04 2 -1 11 572.21 34.64 0 -12 0 2311.72 92.80 -6 -6 -8 218.73 20.20 6 -6 8 246.27 21.94 6 -6 -8 227.37 21.74 6 6 8 245.58 17.93 -6 6 8 278.31 31.44 -6 -6 8 250.71 27.98 8 5 7 2622.60 74.38 -5 -8 7 2533.47 78.06 -5 8 7 2507.65 82.30 -8 -5 7 2631.62 91.65 -8 -5 -7 2488.09 78.48 -5 -8 -7 2563.30 80.85 5 -8 -7 2621.55 87.15 8 -5 -7 2598.41 83.32 5 8 7 2655.56 78.20 5 -8 7 2698.30 87.03 -8 5 7 2553.71 92.50 8 -5 7 2611.82 81.49 7 -2 -9 2363.31 100.04 7 2 -9 2402.88 95.61 -2 7 9 2351.04 81.38 7 2 9 2283.30 76.51 -7 2 9 2279.51 75.53 2 7 9 2197.21 93.51 7 -2 9 2307.44 78.01 2 -7 9 2439.34 105.46 -7 -2 -9 2272.63 78.47 -2 -7 9 2334.92 79.83 -2 -7 -9 2210.71 79.27 2 -7 -9 2381.74 85.71 -7 -2 9 2333.15 91.33 -2 -10 6 4077.71 137.75 2 10 6 3828.51 113.39 -2 10 6 3848.01 138.38 -10 2 6 4062.50 105.54 10 -2 6 3936.20 113.11 -10 -2 6 3678.87 98.08 10 -2 -6 3979.59 113.93 -2 -10 -6 3926.31 117.15 2 -10 -6 3925.29 124.13 10 2 6 3769.69 119.20 4 -4 -10 153.23 32.29 -4 -4 10 207.90 18.81 4 4 10 172.14 19.08 4 -4 10 146.97 20.49 -4 -4 -10 141.40 19.16 -4 4 10 149.42 20.91 -6 -9 -5 204.50 15.74 9 -6 5 225.09 17.56 9 -6 -5 218.76 17.60 6 -9 -5 212.34 20.98 -9 -6 5 194.94 12.10 6 9 5 221.98 14.15 -6 -9 5 238.90 22.21 -9 -6 -5 154.62 12.27 9 6 5 203.93 10.40 0 -3 -11 832.27 44.75 -3 0 11 814.18 41.49 0 3 11 850.43 59.69 3 0 11 799.99 40.62 -3 0 -11 892.60 60.16 3 0 -11 860.94 58.44 0 -3 11 811.28 42.44 5 -11 0 7.29 12.86 11 -5 0 8.84 4.82 -5 -11 0 12.43 5.51 -8 -8 4 867.15 25.39 8 -8 -4 942.19 52.68 -8 -8 4 1002.87 40.09 -8 -8 -4 1046.52 33.85 -8 -9 -1 261.50 11.69 8 -9 1 268.03 20.75 -8 -9 1 237.33 15.55 9 -8 -1 222.31 18.76 -8 -9 1 251.81 11.00 8 -9 -1 222.01 20.93 9 -8 1 231.87 19.19 -1 -12 -1 534.85 28.89 1 -12 1 546.92 42.28 -1 -12 1 507.14 28.97 1 -12 -1 499.54 44.00 -5 -7 8 2103.11 69.04 5 7 8 2113.62 67.57 -7 5 8 2185.61 70.80 7 -5 8 2111.88 90.34 -7 -5 8 2131.86 82.85 -5 7 8 2212.63 75.59 5 -7 8 2110.63 73.54 7 -5 -8 2074.18 74.64 7 5 8 2118.88 67.56 5 -7 -8 2172.96 76.84 -5 -7 -8 2022.68 71.38 -7 -5 -8 2069.84 70.72 5 -9 -6 1675.46 63.62 -5 9 6 1671.62 75.73 -9 -5 -6 1424.04 61.09 -5 -9 6 1673.29 53.86 5 9 6 1715.80 53.25 -9 5 6 1757.17 54.49 9 -5 6 1680.97 54.74 -9 -5 6 1573.91 49.44 9 5 6 1657.92 54.53 -5 -9 -6 1628.17 54.64 9 -5 -6 1647.15 71.21 -5 3 10 2548.90 86.24 -3 -5 10 2566.25 87.20 -5 -3 -10 2599.69 104.74 5 -3 10 2572.60 87.52 5 -3 -10 2576.14 93.20 -3 -5 -10 2578.37 90.77 3 -5 -10 2615.97 93.84 3 5 10 2407.16 83.88 -3 5 10 2533.95 109.68 3 -5 10 2576.63 89.52 5 3 10 2589.55 86.87 -5 -3 10 2623.09 85.43 11 -4 3 345.42 22.79 -4 -11 3 328.44 20.25 4 -11 3 318.28 26.38 11 -4 -3 336.82 17.22 11 -4 3 358.06 24.07 -4 -11 -3 337.15 29.14 4 -11 -3 332.88 40.56 2 -12 0 1490.70 75.58 -2 -12 0 1577.49 53.92 3 -11 -4 171.11 32.32 11 -3 -4 207.29 19.95 -3 -11 -4 181.04 17.23 11 -3 4 176.93 13.14 7 -9 -4 399.16 26.96 -7 -9 4 375.94 16.84 -7 -9 4 401.62 17.91 9 -7 -4 378.31 22.82 -7 -9 -4 364.49 27.05 0 -12 2 2235.91 90.49 0 -12 -2 2291.32 75.20 -6 0 10 383.99 36.70 6 0 10 363.89 37.24 0 6 10 363.85 42.84 0 -6 -10 359.65 30.36 6 0 -10 334.81 26.29 0 -6 10 337.34 29.27 11 0 5 31.26 12.38 -11 0 5 53.52 6.17 0 -11 -5 58.98 12.92 11 0 -5 39.18 12.29 -2 3 11 1523.66 60.95 3 -2 11 1506.21 60.54 -3 -2 11 1477.81 58.37 -2 -3 11 1448.51 58.86 2 3 11 1383.98 59.54 -3 2 11 1466.53 59.34 -3 -2 -11 1506.36 61.09 3 2 -11 1560.30 82.18 3 -2 -11 1412.73 62.71 2 -3 11 1444.14 60.53 2 -3 -11 1474.22 65.05 -2 -3 -11 1441.72 80.97 3 2 11 1471.83 58.68 -7 -10 1 2697.18 75.16 7 -10 1 2575.72 103.60 10 -7 -1 2560.61 74.98 7 -10 -1 2641.12 85.90 -7 -10 -1 2735.75 77.67 10 -7 1 2575.75 89.87 11 -5 2 27.31 7.59 -5 -11 -2 41.96 8.32 5 -11 -2 59.06 18.42 11 -5 -2 27.09 11.62 5 -11 2 37.63 18.21 -5 -11 2 39.64 12.40 -8 -4 -8 153.47 17.36 4 -8 -8 222.84 22.57 -8 -4 8 157.93 24.63 8 4 8 209.76 16.42 4 8 8 215.67 17.88 -4 -8 -8 190.72 19.66 8 -4 -8 168.84 19.23 -4 -8 8 130.20 27.61 4 -8 8 171.76 21.51 -8 4 8 174.23 17.88 -4 8 8 195.52 21.35 8 -4 8 125.64 29.45 -4 9 7 207.07 32.18 4 -9 -7 233.93 22.78 4 -9 7 202.58 33.78 -4 -9 -7 138.92 27.41 -9 -4 7 182.14 15.28 9 4 7 199.52 14.52 9 -4 7 178.54 17.81 4 9 7 198.84 17.56 -4 -9 7 207.55 18.56 -9 4 7 228.72 24.64 -9 -4 -7 133.73 15.61 9 -4 -7 228.89 26.48 6 -5 9 141.37 29.60 -5 -6 9 105.45 17.70 6 -5 -9 136.92 20.43 -6 -5 9 174.67 17.00 6 5 9 147.06 25.80 5 -6 -9 196.99 21.23 -6 5 9 154.26 19.21 -5 -6 -9 133.61 18.66 5 6 9 111.38 26.13 -6 -5 -9 181.26 27.13 -5 6 9 182.17 29.58 5 -6 9 146.15 21.12 2 -12 2 3241.30 122.22 -2 -12 2 3387.02 100.39 2 -12 -2 3384.64 129.80 -2 -12 -2 3503.70 119.52 -2 6 10 80.99 18.53 6 -2 -10 89.93 17.04 2 -6 -10 127.23 18.32 -2 -6 -10 97.94 27.62 2 6 10 102.82 17.09 -6 2 10 66.54 24.79 2 -6 10 99.52 19.85 6 2 10 76.78 15.39 -6 -2 10 80.17 15.47 -2 -6 10 134.06 17.43 -6 -2 -10 113.02 16.46 6 -2 10 80.11 24.05 6 2 -10 74.16 24.54 5 -10 -5 2622.04 89.07 10 -5 5 2582.82 90.48 -5 -10 5 2606.92 76.48 10 -5 -5 2616.83 78.35 -5 -10 -5 2576.14 77.95 -2 -11 -5 128.56 16.96 11 -2 5 103.08 19.42 2 -11 -5 140.24 19.09 11 -2 -5 138.14 13.29 -4 -1 -11 23.41 10.93 1 4 11 22.67 17.78 1 -4 11 22.41 12.09 -4 1 11 18.78 16.95 -1 4 11 21.73 11.88 -1 -4 -11 26.74 11.80 -4 -1 11 15.67 16.24 4 1 -11 6.24 16.62 4 1 11 28.31 10.46 4 -1 -11 17.82 17.27 -1 -4 11 23.69 11.27 1 -4 -11 34.11 19.45 4 -1 11 23.81 11.01 6 -10 -4 414.36 29.43 10 -6 4 353.87 22.93 -6 -10 4 439.05 19.71 -6 -10 4 437.81 21.50 10 -6 -4 428.67 23.41 -6 -10 -4 435.98 30.86 -3 -12 1 1620.62 54.43 12 -3 -1 1719.22 41.82 3 -12 1 1415.86 77.37 12 -3 1 1532.82 39.30 3 -12 -1 1565.75 79.36 -3 -12 -1 1482.45 65.77 12 -3 1 1547.48 45.54 9 1 8 147.87 16.85 -9 1 8 175.62 22.89 -1 9 8 187.72 21.03 1 -9 8 186.49 22.17 -1 -9 8 137.78 29.48 1 9 8 153.26 19.82 9 1 -8 128.90 25.19 1 -9 -8 155.51 21.96 -1 -9 -8 201.66 20.44 9 -1 -8 144.24 25.76 9 -1 8 166.78 17.26 -9 -1 8 154.41 15.25 1 -12 -3 634.88 37.06 -1 -12 3 652.84 33.45 -1 -12 -3 749.19 35.21 1 -12 3 714.99 50.28 8 -9 3 379.97 25.61 9 -8 3 393.48 23.87 -8 -9 -3 373.67 18.00 -8 -9 3 350.48 14.63 -8 -9 3 370.88 16.35 8 -9 -3 366.37 26.18 9 -8 -3 343.97 34.63 10 -1 -7 554.27 41.29 10 1 -7 457.04 27.72 1 -10 7 542.32 50.54 -1 -10 7 571.61 33.31 -10 1 7 538.84 34.04 -1 -10 -7 551.15 47.76 10 1 7 525.77 27.55 -10 -1 7 553.57 23.60 1 -10 -7 550.18 34.63 -1 10 7 503.68 32.80 10 -1 7 530.30 27.69 1 10 7 530.79 44.79 4 -7 -9 668.43 39.67 7 4 9 662.32 45.29 -4 -7 9 679.23 34.90 -7 -4 -9 567.14 32.35 -7 -4 9 626.11 32.11 7 -4 9 611.77 36.08 -7 4 9 612.41 34.05 4 -7 9 644.61 38.15 7 -4 -9 672.15 36.62 -4 7 9 588.38 38.15 -4 -7 -9 608.43 51.10 4 7 9 664.77 47.91 -1 -8 -9 21.72 12.67 -1 8 9 27.77 12.60 8 1 -9 33.87 10.49 8 1 9 28.72 10.33 8 -1 -9 43.60 10.83 1 -8 -9 39.78 13.47 -8 -1 9 40.38 15.03 1 8 9 40.53 12.12 1 -8 9 20.58 13.18 -8 1 9 33.06 10.30 -1 -8 9 40.76 12.44 8 -1 9 22.92 10.52 -4 10 6 155.19 18.86 -10 4 6 158.23 21.28 -10 -4 6 155.39 14.98 4 -10 -6 193.53 21.01 4 10 6 168.92 23.32 10 -4 -6 156.63 16.10 -4 -10 -6 114.92 16.86 10 -4 6 145.10 22.68 10 4 6 139.53 10.61 -4 -10 6 109.04 24.72 -6 -11 -1 54.61 15.05 11 -6 1 80.78 10.53 11 -6 -1 75.36 10.43 6 -11 1 73.80 15.66 -6 -11 1 68.51 9.56 6 -11 -1 89.48 22.87 10 -7 3 2085.19 65.97 -7 -10 -3 2351.46 75.56 7 -10 -3 2158.69 75.57 10 -7 -3 2043.75 80.39 -7 -10 3 2174.92 59.07 7 -10 3 2050.80 72.05 -7 -10 3 2120.89 56.28 4 -12 0 437.91 47.94 -4 -12 0 449.31 24.84 12 -4 0 481.42 26.06 -4 -3 11 97.03 15.90 3 4 11 83.28 16.59 4 -3 11 105.66 26.61 -3 -4 11 84.06 16.37 -4 3 11 81.04 17.09 -3 4 11 94.14 26.76 3 -4 11 116.80 18.08 4 3 11 71.65 16.25 -4 -3 -11 89.22 25.64 4 3 -11 3.70 16.76 -3 -4 -11 94.44 16.90 3 -4 -11 75.63 18.60 4 -3 -11 68.03 17.95 5 0 -11 1798.00 92.13 0 -5 -11 1813.46 77.62 0 -5 11 1834.36 75.11 0 5 11 1780.17 94.76 5 0 11 1882.71 71.24 -5 0 11 1930.28 71.78 9 -9 0 169.91 18.03 0 -12 4 2450.14 82.11 0 -12 -4 2695.38 88.66 -3 -9 -8 300.09 25.71 3 -9 -8 293.43 29.74 9 3 8 287.33 21.66 9 -3 8 305.54 23.93 -9 3 8 342.88 22.38 9 -3 -8 275.97 24.51 -9 -3 8 296.10 20.32 3 9 8 318.01 24.41 -3 -9 8 323.87 36.69 3 -9 8 357.66 42.86 -3 9 8 270.66 26.03 -1 -11 -6 34.49 16.67 -1 11 6 54.34 10.74 -11 1 6 31.36 6.89 1 -11 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