#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:49 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180845 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017665.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2017665_Fobs loop_ _publ_author_name 'Gougeon, P.' 'Gall, P.' 'Gautier, R.' 'Potel, M.' _publ_section_title ; Ag~2.54~Tl~2~Mo~12~Se~15~: a new structure type containing Mo~6~ and Mo~9~ clusters ; _journal_coeditor_code FN3050 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i67 _journal_page_last i70 _journal_volume 66 _journal_year 2010 _chemical_absolute_configuration . _chemical_compound_source ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_sum 'Ag2.535 Mo12 Se15 Tl2' _chemical_formula_weight 3017.9 _chemical_melting_point ? _chemical_name_common ? _chemical_name_systematic ' ?' _space_group_IT_number 147 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 9.99620(10) _cell_length_b 9.99620(10) _cell_length_c 15.5364(3) _cell_measurement_reflns_used ? _cell_measurement_temperature ? _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_volume 1344.47(3) _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_structure_solution ? _diffrn_ambient_temperature 293 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_radiation_monochromator ? _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0971 _diffrn_reflns_av_sigmaI/netI 0.0622 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 31332 _diffrn_reflns_reduction_process ? _diffrn_reflns_theta_full 40.25 _diffrn_reflns_theta_max 40.25 _diffrn_reflns_theta_min 1.31 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 39.408 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 7.4523 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description ? _exptl_crystal_F_000 2590 _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _refine_diff_density_max 3.78 _refine_diff_density_min -2.71 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? _refine_ls_extinction_coef 340(30) _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 1.40 _refine_ls_goodness_of_fit_ref 1.28 _refine_ls_hydrogen_treatment ? _refine_ls_number_constraints 0 _refine_ls_number_parameters 143 _refine_ls_number_reflns 5641 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all ? _refine_ls_restrained_S_gt ? _refine_ls_R_factor_all 0.0807 _refine_ls_R_factor_gt 0.0476 _refine_ls_shift/su_max 0.0236 _refine_ls_shift/su_mean 0.0025 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0001I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0732 _refine_ls_wR_factor_ref 0.0794 _reflns_number_gt 4029 _reflns_number_total 5641 _reflns_threshold_expression I>2\s(I) _cod_data_source_file fn3050Isup2.hkl _cod_data_source_block I loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,-z 5 y,-x+y,-z 6 x-y,x,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo -0.14729(6) 0.01484(6) -0.42887(3) Uani 0.01044(18) 6 1 d . . . Mo2 Mo -0.32300(6) -0.50944(6) -0.33467(3) Uani 0.01018(18) 6 1 d . . . Mo3 Mo -0.17519(6) -0.50893(6) -0.18991(3) Uani 0.00931(17) 6 1 d . . . Mo4 Mo -0.34263(6) -0.52042(6) -0.04704(3) Uani 0.00974(18) 6 1 d . . . Se1 Se -0.31539(7) -0.28354(7) -0.43443(4) Uani 0.0128(2) 6 1 d . . . Se2 Se -0.01788(7) -0.38011(7) -0.33089(4) Uani 0.0133(2) 6 1 d . . . Se3 Se -0.33177(8) -0.36803(7) -0.19112(4) Uani 0.0129(2) 6 1 d . . . Se4 Se -0.04697(7) -0.35078(7) -0.04759(4) Uani 0.0132(2) 6 1 d . . . Se5 Se 0 0 -0.29869(6) Uani 0.0163(3) 2 1 d . . . Se6 Se -0.333333 -0.666667 -0.46487(6) Uani 0.0143(2) 2 1 d . . . Se7 Se -0.333333 -0.666667 0.08754(6) Uani 0.0142(3) 2 1 d . . . Ag1 Ag -0.3734(2) -0.13368(16) -0.18730(9) Uani 0.0514(10) 6 0.845(3) d . . . Tl1 Tl -0.333333 -0.666667 -0.66232(7) Uani 0.0421(4) 2 1 d . . . Tl2 Tl 1 1 0.89434(8) Uani 0.0740(6) 2 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mo1 Mo 0.0110(2) 0.0105(2) 0.0092(2) 0.00483(19) 0.00043(18) 0.00029(17) Mo2 Mo 0.0108(2) 0.0107(2) 0.0093(2) 0.00547(19) -0.00035(17) 0.00016(17) Mo3 Mo 0.0096(2) 0.0092(2) 0.0090(2) 0.00457(16) -0.00012(17) 0.00035(17) Mo4 Mo 0.0103(2) 0.0099(2) 0.0094(2) 0.00523(19) 0.00000(17) -0.00068(17) Se1 Se 0.0124(3) 0.0111(3) 0.0134(3) 0.0048(2) 0.0015(2) 0.0027(2) Se2 Se 0.0128(3) 0.0119(3) 0.0139(3) 0.0052(2) 0.0012(2) 0.0031(2) Se3 Se 0.0162(3) 0.0113(3) 0.0131(3) 0.0084(3) -0.00083(19) -0.0004(2) Se4 Se 0.0125(3) 0.0127(3) 0.0132(3) 0.0053(2) -0.0025(2) -0.0008(2) Se5 Se 0.0192(3) 0.0192(3) 0.0105(4) 0.00960(16) 0 0 Se6 Se 0.0167(3) 0.0167(3) 0.0095(4) 0.00836(16) 0 0 Se7 Se 0.0162(3) 0.0162(3) 0.0102(4) 0.00812(16) 0 0 Ag1 Ag 0.1163(17) 0.0364(9) 0.0277(8) 0.0577(11) -0.0151(9) -0.0077(6) Tl1 Tl 0.0470(5) 0.0470(5) 0.0322(6) 0.0235(3) 0 0 Tl2 Tl 0.0967(9) 0.0967(9) 0.0287(7) 0.0483(4) 0 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Se -0.093 2.226 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mo -1.683 0.686 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ag -0.897 1.102 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Tl -2.836 9.669 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Mo1 Mo1 Mo1 2_555 . 3_555 60.00(2) yes Mo1 Mo1 Mo1 2_555 . 5_554 90 yes Mo1 Mo1 Mo1 2_555 . 6_554 60.16(3) yes Mo1 Mo1 Se1 2_555 . . 59.46(3) yes Mo1 Mo1 Se1 2_555 . 3_555 118.40(3) yes Mo1 Mo1 Se1 2_555 . 5_554 119.64(3) yes Mo1 Mo1 Se2 2_555 . 3_555 132.66(3) yes Mo1 Mo1 Se5 2_555 . . 58.18(2) yes Mo1 Mo1 Mo1 3_555 . 5_554 60.16(2) yes Mo1 Mo1 Mo1 3_555 . 6_554 90 yes Mo1 Mo1 Se1 3_555 . . 119.42(4) yes Mo1 Mo1 Se1 3_555 . 3_555 58.44(3) yes Mo1 Mo1 Se1 3_555 . 5_554 118.95(2) yes Mo1 Mo1 Se2 3_555 . 3_555 137.35(3) yes Mo1 Mo1 Se5 3_555 . . 58.18(2) yes Mo1 Mo1 Mo1 5_554 . 6_554 59.69(2) yes Mo1 Mo1 Se1 5_554 . . 117.85(3) yes Mo1 Mo1 Se1 5_554 . 3_555 57.85(2) yes Mo1 Mo1 Se1 5_554 . 5_554 58.79(2) yes Mo1 Mo1 Se2 5_554 . 3_555 137.23(4) yes Mo1 Mo1 Se5 5_554 . . 118.32(3) yes Mo1 Mo1 Se1 6_554 . . 58.17(2) yes Mo1 Mo1 Se1 6_554 . 3_555 117.53(2) yes Mo1 Mo1 Se1 6_554 . 5_554 59.49(3) yes Mo1 Mo1 Se2 6_554 . 3_555 132.57(3) yes Mo1 Mo1 Se5 6_554 . . 118.32(3) yes Se1 Mo1 Se1 . . 3_555 175.63(3) yes Se1 Mo1 Se1 . . 5_554 89.34(3) yes Se1 Mo1 Se2 . . 3_555 88.25(3) yes Se1 Mo1 Se5 . . . 91.18(2) yes Se1 Mo1 Se1 3_555 . 5_554 88.73(3) yes Se1 Mo1 Se2 3_555 . 3_555 95.69(3) yes Se1 Mo1 Se5 3_555 . . 90.54(2) yes Se1 Mo1 Se2 5_554 . 3_555 90.82(3) yes Se1 Mo1 Se5 5_554 . . 176.84(3) yes Se2 Mo1 Se5 3_555 . . 92.30(3) yes Mo2 Mo2 Mo2 2_445 . 3_545 60.00(2) yes Mo2 Mo2 Mo3 2_445 . . 91.94(2) yes Mo2 Mo2 Mo3 2_445 . 2_445 59.52(2) yes Mo2 Mo2 Se1 2_445 . . 134.26(3) yes Mo2 Mo2 Se2 2_445 . . 118.33(4) yes Mo2 Mo2 Se2 2_445 . 2_445 61.11(3) yes Mo2 Mo2 Se3 2_445 . . 116.17(2) yes Mo2 Mo2 Se6 2_445 . . 58.613(19) yes Mo2 Mo2 Mo3 3_545 . . 62.80(2) yes Mo2 Mo2 Mo3 3_545 . 2_445 90.04(3) yes Mo2 Mo2 Se1 3_545 . . 136.20(3) yes Mo2 Mo2 Se2 3_545 . . 58.35(2) yes Mo2 Mo2 Se2 3_545 . 2_445 121.10(3) yes Mo2 Mo2 Se3 3_545 . . 120.10(3) yes Mo2 Mo2 Se6 3_545 . . 58.61(2) yes Mo3 Mo2 Mo3 . . 2_445 60.022(18) yes Mo3 Mo2 Se1 . . . 133.68(2) yes Mo3 Mo2 Se2 . . . 58.92(2) yes Mo3 Mo2 Se2 . . 2_445 118.45(2) yes Mo3 Mo2 Se3 . . . 57.52(3) yes Mo3 Mo2 Se6 . . . 121.41(3) yes Mo3 Mo2 Se1 2_445 . . 133.73(4) yes Mo3 Mo2 Se2 2_445 . . 118.76(3) yes Mo3 Mo2 Se2 2_445 . 2_445 58.64(2) yes Mo3 Mo2 Se3 2_445 . . 56.66(2) yes Mo3 Mo2 Se6 2_445 . . 118.13(3) yes Se1 Mo2 Se2 . . . 93.45(2) yes Se1 Mo2 Se2 . . 2_445 88.47(3) yes Se1 Mo2 Se3 . . . 91.80(3) yes Se1 Mo2 Se6 . . . 92.05(2) yes Se2 Mo2 Se2 . . 2_445 177.37(3) yes Se2 Mo2 Se3 . . . 93.31(3) yes Se2 Mo2 Se6 . . . 90.02(2) yes Se2 Mo2 Se3 2_445 . . 84.83(3) yes Se2 Mo2 Se6 2_445 . . 91.71(2) yes Se3 Mo2 Se6 . . . 174.76(2) yes Mo2 Mo3 Mo2 . . 3_545 57.68(2) yes Mo2 Mo3 Mo3 . . 2_445 61.552(19) yes Mo2 Mo3 Mo3 . . 3_545 89.84(2) yes Mo2 Mo3 Mo4 . . . 110.66(3) yes Mo2 Mo3 Mo4 . . 3_545 147.53(2) yes Mo2 Mo3 Se2 . . . 59.83(2) yes Mo2 Mo3 Se3 . . . 60.76(2) yes Mo2 Mo3 Se3 . . 3_545 117.18(3) yes Mo2 Mo3 Se4 . . . 143.25(3) yes Mo2 Mo3 Ag1 . . 2_555 109.95(4) yes Mo2 Mo3 Mo3 3_545 . 2_445 88.06(2) yes Mo2 Mo3 Mo3 3_545 . 3_545 58.427(18) yes Mo2 Mo3 Mo4 3_545 . . 142.17(2) yes Mo2 Mo3 Mo4 3_545 . 3_545 110.61(3) yes Mo2 Mo3 Se2 3_545 . . 56.93(2) yes Mo2 Mo3 Se3 3_545 . . 118.23(3) yes Mo2 Mo3 Se3 3_545 . 3_545 59.51(3) yes Mo2 Mo3 Se4 3_545 . . 154.08(4) yes Mo2 Mo3 Ag1 3_545 . 2_555 105.91(4) yes Mo3 Mo3 Mo3 2_445 . 3_545 60.00(3) yes Mo3 Mo3 Mo4 2_445 . . 58.119(18) yes Mo3 Mo3 Mo4 2_445 . 3_545 89.59(2) yes Mo3 Mo3 Se2 2_445 . . 121.19(3) yes Mo3 Mo3 Se3 2_445 . . 58.13(2) yes Mo3 Mo3 Se3 2_445 . 3_545 117.87(3) yes Mo3 Mo3 Se4 2_445 . . 114.75(3) yes Mo3 Mo3 Ag1 2_445 . 2_555 156.63(6) yes Mo3 Mo3 Mo4 3_545 . . 87.85(2) yes Mo3 Mo3 Mo4 3_545 . 3_545 61.183(19) yes Mo3 Mo3 Se2 3_545 . . 115.16(3) yes Mo3 Mo3 Se3 3_545 . . 118.13(3) yes Mo3 Mo3 Se3 3_545 . 3_545 57.87(3) yes Mo3 Mo3 Se4 3_545 . . 121.18(3) yes Mo3 Mo3 Ag1 3_545 . 2_555 143.35(6) yes Mo4 Mo3 Mo4 . . 3_545 57.81(2) yes Mo4 Mo3 Se2 . . . 153.73(3) yes Mo4 Mo3 Se3 . . . 60.32(2) yes Mo4 Mo3 Se3 . . 3_545 118.95(3) yes Mo4 Mo3 Se4 . . . 56.84(2) yes Mo4 Mo3 Ag1 . . 2_555 111.71(4) yes Mo4 Mo3 Se2 3_545 . . 143.58(4) yes Mo4 Mo3 Se3 3_545 . . 118.13(3) yes Mo4 Mo3 Se3 3_545 . 3_545 61.39(3) yes Mo4 Mo3 Se4 3_545 . . 60.22(2) yes Mo4 Mo3 Ag1 3_545 . 2_555 102.36(4) yes Se2 Mo3 Se3 . . . 95.98(3) yes Se2 Mo3 Se3 . . 3_545 85.50(3) yes Se2 Mo3 Se4 . . . 114.29(2) yes Se2 Mo3 Ag1 . . 2_555 57.32(3) yes Se3 Mo3 Se3 . . 3_545 175.91(3) yes Se3 Mo3 Se4 . . . 85.68(3) yes Se3 Mo3 Ag1 . . 2_555 98.52(6) yes Se3 Mo3 Se4 3_545 . . 97.20(3) yes Se3 Mo3 Ag1 3_545 . 2_555 85.49(6) yes Se4 Mo3 Ag1 . . 2_555 57.52(3) yes Mo3 Mo4 Mo3 . . 2_445 60.698(18) yes Mo3 Mo4 Mo4 . . 2_445 90.28(2) yes Mo3 Mo4 Mo4 . . 3_545 59.47(2) yes Mo3 Mo4 Se3 . . . 56.67(2) yes Mo3 Mo4 Se4 . . . 59.60(2) yes Mo3 Mo4 Se4 . . 2_445 120.06(2) yes Mo3 Mo4 Se4 . . 5_555 132.88(2) yes Mo3 Mo4 Se7 . . . 118.99(3) yes Mo3 Mo4 Mo4 2_445 . 2_445 62.72(2) yes Mo3 Mo4 Mo4 2_445 . 3_545 92.17(3) yes Mo3 Mo4 Se3 2_445 . . 57.85(2) yes Mo3 Mo4 Se4 2_445 . . 120.06(3) yes Mo3 Mo4 Se4 2_445 . 2_445 59.59(2) yes Mo3 Mo4 Se4 2_445 . 5_555 132.29(4) yes Mo3 Mo4 Se7 2_445 . . 122.24(3) yes Mo4 Mo4 Mo4 2_445 . 3_545 60.00(2) yes Mo4 Mo4 Se3 2_445 . . 120.31(2) yes Mo4 Mo4 Se4 2_445 . . 121.82(4) yes Mo4 Mo4 Se4 2_445 . 2_445 58.22(3) yes Mo4 Mo4 Se4 2_445 . 5_555 136.84(3) yes Mo4 Mo4 Se7 2_445 . . 59.53(2) yes Mo4 Mo4 Se3 3_545 . . 116.13(3) yes Mo4 Mo4 Se4 3_545 . . 61.82(3) yes Mo4 Mo4 Se4 3_545 . 2_445 118.21(3) yes Mo4 Mo4 Se4 3_545 . 5_555 135.38(3) yes Mo4 Mo4 Se7 3_545 . . 59.53(2) yes Se3 Mo4 Se4 . . . 85.17(2) yes Se3 Mo4 Se4 . . 2_445 94.51(3) yes Se3 Mo4 Se4 . . 5_555 90.46(3) yes Se3 Mo4 Se7 . . . 175.44(3) yes Se4 Mo4 Se4 . . 2_445 179.63(3) yes Se4 Mo4 Se4 . . 5_555 87.58(3) yes Se4 Mo4 Se7 . . . 91.22(2) yes Se4 Mo4 Se4 2_445 . 5_555 92.60(3) yes Se4 Mo4 Se7 2_445 . . 89.10(2) yes Se4 Mo4 Se7 5_555 . . 92.17(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mo1 Mo1 . 2_555 2.6879(12) yes Mo1 Mo1 . 3_555 2.6879(10) yes Mo1 Mo1 . 5_554 2.7007(7) yes Mo1 Mo1 . 6_554 2.7007(8) yes Mo1 Se1 . . 2.5914(8) yes Mo1 Se1 . 3_555 2.6193(8) yes Mo1 Se1 . 5_554 2.5741(9) yes Mo1 Se2 . 3_555 2.6457(11) yes Mo1 Se5 . . 2.5492(9) yes Mo2 Mo2 . 2_445 2.6374(8) yes Mo2 Mo2 . 3_545 2.6374(11) yes Mo2 Mo3 . . 2.6896(8) yes Mo2 Mo3 . 2_445 2.7757(7) yes Mo2 Se1 . . 2.7085(10) yes Mo2 Se2 . . 2.6523(8) yes Mo2 Se2 . 2_445 2.5787(8) yes Mo2 Se3 . . 2.6652(9) yes Mo2 Se6 . . 2.5319(9) yes Mo3 Mo3 . 2_445 2.7346(7) yes Mo3 Mo3 . 3_545 2.7346(7) yes Mo3 Mo4 . . 2.7475(8) yes Mo3 Mo4 . 3_545 2.6628(8) yes Mo3 Se2 . . 2.6275(7) yes Mo3 Se3 . . 2.5765(11) yes Mo3 Se3 . 3_545 2.5839(13) yes Mo3 Se4 . . 2.6466(8) yes Mo3 Ag1 . 2_555 2.9100(15) yes Mo4 Mo4 . 2_445 2.6163(9) yes Mo4 Mo4 . 3_545 2.6163(11) yes Mo4 Se3 . . 2.6791(9) yes Mo4 Se4 . . 2.5688(8) yes Mo4 Se4 . 2_445 2.6637(8) yes Mo4 Se4 . 5_555 2.6520(12) yes Mo4 Se7 . . 2.5795(9) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 1 0 391.06 540.53 26.25 o -1 2 0 72590.59 71274.21 1378.59 o 0 2 0 198.30 514.43 42.17 o -2 3 0 20576.35 19125.29 379.11 o -1 3 0 37191.52 36606.00 705.58 o 0 3 0 329695.38 366835.81 9405.19 o -3 4 0 19289.48 19026.05 383.56 o -2 4 0 23215.20 21924.74 479.00 o -1 4 0 11689.95 11788.59 253.92 o 0 4 0 755.24 741.94 60.47 o -4 5 0 30222.59 29665.42 608.62 o -3 5 0 16857.30 15987.54 299.71 o -2 5 0 25025.52 24786.19 496.41 o -1 5 0 15938.28 15835.32 358.60 o 0 5 0 320.91 337.00 62.07 o -5 6 0 14955.88 15148.67 382.46 o -4 6 0 3475.89 3491.02 168.79 o -3 6 0 87345.90 86719.96 1969.81 o -2 6 0 6746.32 6835.40 208.50 o -1 6 0 12902.86 12758.51 317.38 o 0 6 0 578782.88 595410.19 18126.93 o -6 7 0 18516.63 18126.10 510.71 o -5 7 0 85076.88 91063.79 2800.58 o -4 7 0 8352.89 8165.02 280.22 o -3 7 0 7545.09 7143.88 243.96 o -2 7 0 81920.84 81128.00 2220.30 o -1 7 0 34373.86 33878.69 999.20 o 0 7 0 9478.24 9375.66 297.65 o -7 8 0 125574.55 135704.88 3274.18 o -6 8 0 7222.54 8011.72 352.98 o -5 8 0 2255.21 2523.36 186.86 o -4 8 0 14232.68 14190.60 458.68 o -3 8 0 4181.95 4316.25 174.67 o -2 8 0 7406.99 7645.39 271.91 o -1 8 0 112686.04 120372.61 3669.74 o 0 8 0 128.88 157.96 112.21 < -8 9 0 502.40 756.32 123.33 o -7 9 0 5734.92 5747.85 237.11 o -6 9 0 11178.98 12124.75 449.05 o -5 9 0 17889.53 19307.45 721.44 o -4 9 0 13386.68 14123.15 541.27 o -3 9 0 7350.71 8170.25 368.99 o -2 9 0 3661.26 4009.61 226.60 o -1 9 0 777.75 805.33 148.81 o 0 9 0 172.63 257.83 116.58 o -9 10 0 12777.96 14187.79 495.32 o -8 10 0 847.11 886.87 169.89 o -7 10 0 2565.92 2201.49 190.59 o -6 10 0 174.52 272.16 150.40 < -5 10 0 1388.80 1828.87 241.49 o -4 10 0 125.31 219.24 135.28 < -3 10 0 1480.55 1293.07 163.47 o -2 10 0 697.08 433.27 127.71 o -1 10 0 11201.02 11785.13 491.11 o 0 10 0 2844.45 2427.73 251.40 o -10 11 0 4914.89 4680.82 337.02 o -9 11 0 3164.75 3641.80 270.87 o -8 11 0 123.90 191.39 152.39 < -7 11 0 9158.52 10052.04 433.49 o -6 11 0 1405.21 1702.50 254.18 o -5 11 0 2215.44 2318.82 241.51 o -4 11 0 11953.51 13250.39 514.97 o -3 11 0 132.19 143.64 177.46 < -2 11 0 3588.63 4170.52 280.85 o -1 11 0 2572.86 2803.73 241.76 o 0 11 0 1446.78 1624.01 202.90 o -11 12 0 1863.57 2214.81 267.35 o -10 12 0 1149.09 1332.14 249.88 o -9 12 0 10907.73 10239.37 531.11 o -8 12 0 9889.56 9774.46 470.56 o -7 12 0 357.66 334.63 222.02 < -6 12 0 48326.16 49851.24 1709.81 o -5 12 0 239.98 124.14 244.70 < -4 12 0 11474.66 11679.28 715.29 o -3 12 0 10626.52 11551.95 509.60 o -2 12 0 672.10 777.38 169.48 o -1 12 0 1697.24 1893.27 243.07 o 0 12 0 18228.49 19846.91 974.96 o -12 13 0 4205.03 4196.79 320.44 o -11 13 0 16891.86 18866.62 928.81 o -10 13 0 267.06 544.71 269.77 o -9 13 0 705.12 483.39 223.59 o -8 13 0 54160.04 58051.34 1991.51 o -7 13 0 6525.74 6212.92 413.27 o -6 13 0 5397.11 5385.58 480.74 o -5 13 0 74386.55 82219.24 4625.82 o -4 13 0 1000.60 737.28 268.17 o -3 13 0 292.60 81.97 245.90 < -2 13 0 18007.17 19094.12 1009.35 o -1 13 0 7012.63 8497.42 516.82 o 0 13 0 3641.44 4057.75 390.22 o -13 14 0 48079.96 52912.62 4267.35 o -12 14 0 4848.04 4651.67 429.93 o -11 14 0 55.08 130.11 239.14 < -10 14 0 1460.18 1849.75 315.92 o -9 14 0 226.68 -66.45 259.02 < -8 14 0 2562.19 2499.59 344.18 o -7 14 0 55581.09 59540.80 3669.14 o -6 14 0 1310.53 1163.88 375.50 o -5 14 0 372.66 141.25 304.79 < -4 14 0 981.48 650.86 328.21 < -3 14 0 30.20 -193.77 274.95 < -2 14 0 5250.70 5233.66 507.53 o -1 14 0 33569.35 32791.32 2570.31 o 0 14 0 1974.75 6886.90 3863.36 < -14 15 0 485.59 594.46 393.92 < -13 15 0 367.44 381.97 294.44 < -12 15 0 2892.23 3483.36 447.05 o -11 15 0 555.69 342.58 365.26 < -10 15 0 1446.12 1244.32 374.33 o -9 15 0 3008.84 1942.39 371.61 o -8 15 0 45.51 723.77 403.46 < -7 15 0 72.48 -159.56 319.91 < -6 15 0 1988.98 1529.01 395.38 o -5 15 0 2217.63 1897.08 405.44 o -4 15 0 394.14 778.64 385.54 o -3 15 0 3947.47 3529.24 516.79 o -2 15 0 335.85 154.38 298.81 < -1 15 0 276.44 -18.70 411.00 < 0 15 0 375.79 214.86 411.02 < -15 16 0 218.50 -118.17 434.10 < -14 16 0 281.08 1189.24 557.02 o -13 16 0 1653.37 1487.15 573.30 o -12 16 0 227.27 713.01 468.31 < -11 16 0 355.94 328.26 346.56 < -10 16 0 429.16 -83.95 438.45 < -9 16 0 167.83 636.64 420.58 < -8 16 0 881.97 485.00 480.63 < -7 16 0 93.23 16.71 411.42 < -6 16 0 619.27 -155.58 412.61 < -5 16 0 322.71 -789.40 474.68 < -4 16 0 305.59 682.78 455.99 < -3 16 0 1625.00 2449.12 584.03 o -2 16 0 523.62 882.93 505.73 < -1 16 0 145.09 447.62 524.81 < -14 17 0 39.13 284.10 478.67 < -13 17 0 494.90 75.99 442.82 < -12 17 0 500.64 383.95 472.28 < -11 17 0 151.44 -142.45 485.83 < -10 17 0 339.93 1018.55 765.50 < -9 17 0 468.75 409.04 489.81 < -8 17 0 283.73 72.41 673.21 < -7 17 0 599.32 600.82 666.47 < -6 17 0 148.71 1029.75 574.56 < -5 17 0 541.07 931.84 627.06 < -4 17 0 738.88 748.03 597.23 < -3 17 0 57.44 370.84 553.47 < -11 18 0 886.51 906.39 510.49 < -10 18 0 2585.33 2439.87 603.11 o -9 18 0 1466.04 1304.55 710.56 < -8 18 0 2361.09 2545.95 632.51 o -7 18 0 594.52 662.04 711.37 < 0 0 1 4046.38 3825.78 345.54 o -1 1 1 45002.87 43673.07 961.83 o 0 1 1 1878.71 2099.74 64.35 o 1 1 1 5259.64 5376.51 129.09 o -3 2 1 178009.62 171199.86 3671.33 o -2 2 1 6460.71 6225.93 139.22 o -1 2 1 4204.39 4669.29 111.81 o 0 2 1 10299.83 12558.75 440.61 o 1 2 1 3917.67 3851.59 109.75 o 2 2 1 4614.75 4425.43 93.65 o -5 3 1 132590.20 131803.84 2065.99 o -4 3 1 753.07 854.96 59.28 o -3 3 1 4323.52 4814.84 110.85 o -2 3 1 161351.89 167197.31 3406.58 o -1 3 1 2830.47 3121.96 77.05 o 0 3 1 2059.08 2386.96 73.96 o 1 3 1 135294.45 132360.06 2468.18 o 2 3 1 49521.11 47761.41 790.94 o 3 3 1 3543.36 3589.76 105.43 o -7 4 1 2134.58 2049.95 107.03 o -6 4 1 1389.66 1416.65 72.80 o -5 4 1 16195.71 15496.79 297.12 o -4 4 1 131.79 277.33 45.76 o -3 4 1 639.24 764.58 57.68 o -2 4 1 6970.39 7089.73 141.96 o -1 4 1 172036.59 180340.92 3334.20 o 0 4 1 1006.19 1197.77 71.21 o 1 4 1 3011.09 2941.65 91.34 o 2 4 1 63422.71 62604.18 1387.95 o 3 4 1 2025.25 2151.38 126.83 o 4 4 1 1212.68 1060.28 146.75 o -9 5 1 132313.20 130002.19 4676.56 o -8 5 1 10782.23 10272.97 358.11 o -7 5 1 6495.73 6497.90 183.11 o -6 5 1 1558.09 1728.66 88.72 o -5 5 1 55.50 74.01 56.50 < -4 5 1 12156.16 11596.73 233.34 o -3 5 1 185917.39 191724.45 3678.60 o -2 5 1 25115.69 23853.51 444.84 o -1 5 1 5895.40 5878.94 171.10 o 0 5 1 849.36 768.61 71.61 o 1 5 1 571.90 735.66 70.42 o 2 5 1 2411.49 2407.67 113.00 o 3 5 1 26309.40 26971.27 752.11 o 4 5 1 2491.00 2548.17 190.48 o 5 5 1 2782.97 2665.77 236.16 o -11 6 1 1795.08 1366.07 209.25 o -10 6 1 228.26 277.73 148.41 < -9 6 1 512.58 547.90 119.77 o -8 6 1 24111.94 24025.30 788.72 o -7 6 1 9326.55 9169.85 1114.57 o -6 6 1 2724.83 2572.89 123.30 o -5 6 1 1138.01 1137.60 81.94 o -4 6 1 1207.04 1157.95 99.05 o -3 6 1 2158.30 2063.18 87.06 o -2 6 1 53969.92 53841.83 1250.34 o -1 6 1 485.40 465.09 77.58 o 0 6 1 56.29 255.05 70.43 o 1 6 1 112891.59 112208.06 2786.25 o 2 6 1 7809.01 7967.72 342.95 o 3 6 1 2662.41 2945.34 212.82 o 4 6 1 759.51 737.59 157.94 o 5 6 1 940.37 772.15 194.53 o 6 6 1 852.20 1068.72 241.12 o -13 7 1 61016.45 64706.31 3134.77 o -12 7 1 518.77 485.40 295.61 < -11 7 1 193.92 189.79 251.46 < -10 7 1 4647.27 5168.43 233.66 o -9 7 1 2472.77 2626.50 158.27 o -8 7 1 10027.21 9496.00 395.22 o -7 7 1 196271.75 202931.95 5356.32 o -6 7 1 17916.76 18446.26 530.76 o -5 7 1 8927.11 8997.42 295.06 o -4 7 1 1122.36 1326.73 115.73 o -3 7 1 3426.79 3315.79 138.46 o -2 7 1 1247.56 1514.36 110.55 o -1 7 1 66319.61 67086.22 2015.13 o 0 7 1 13490.31 14416.83 446.83 o 1 7 1 15579.16 15134.42 433.63 o 2 7 1 20083.82 20488.61 743.91 o 3 7 1 441.31 236.75 165.92 < 4 7 1 255.00 771.07 217.24 o 5 7 1 1643.78 2052.27 246.29 o 6 7 1 3255.66 3724.71 344.54 o 7 7 1 1719.05 1183.31 348.95 o -15 8 1 3509.06 3309.11 468.13 o -14 8 1 50.92 -52.12 271.76 < -13 8 1 8371.34 7766.32 591.11 o -12 8 1 31985.85 34849.00 1826.88 o -11 8 1 4603.86 4567.83 294.39 o -10 8 1 13623.74 14019.05 581.69 o -9 8 1 19955.20 19462.16 693.11 o -8 8 1 284.00 243.51 106.24 o -7 8 1 12037.93 12095.80 324.76 o -6 8 1 15680.00 16572.07 515.46 o -5 8 1 17651.95 16437.89 594.57 o -4 8 1 2367.08 2344.81 137.27 o -3 8 1 20696.93 20746.33 654.10 o -2 8 1 13125.59 12679.66 402.16 o -1 8 1 12336.38 13058.31 446.99 o 0 8 1 1793.38 1941.74 126.90 o 1 8 1 1390.59 1065.53 127.72 o 2 8 1 1142.39 1107.03 256.57 o 3 8 1 1009.94 1032.91 213.27 o 4 8 1 3229.95 2749.76 237.14 o 5 8 1 11855.85 11701.24 642.65 o 6 8 1 8530.24 7956.14 524.55 o 7 8 1 45.86 114.20 290.07 < 8 8 1 287.33 66.44 334.21 < -17 9 1 158.47 -158.76 426.94 < -16 9 1 18.86 131.31 489.81 < -15 9 1 6058.64 5365.20 601.83 o -14 9 1 794.48 711.75 329.82 o -13 9 1 1488.58 1398.21 263.01 o -12 9 1 2099.07 2104.88 229.19 o -11 9 1 22853.17 24716.34 816.40 o -10 9 1 3910.06 3668.77 180.99 o -9 9 1 1031.94 1256.43 189.38 o -8 9 1 18186.08 19551.94 656.57 o -7 9 1 3921.90 3669.41 189.78 o -6 9 1 314.24 298.80 142.44 o -5 9 1 107936.66 116264.02 4277.99 o -4 9 1 3792.56 4008.68 169.88 o -3 9 1 2353.49 2388.54 162.68 o -2 9 1 13507.14 14098.72 518.47 o -1 9 1 886.46 776.14 114.57 o 0 9 1 869.16 771.06 139.65 o 1 9 1 31594.13 32972.03 1124.35 o 2 9 1 3628.38 3859.78 282.86 o 3 9 1 313.66 259.81 208.08 < 4 9 1 286.02 286.47 194.16 < 5 9 1 1835.64 1400.00 284.85 o 6 9 1 430.97 419.77 362.47 < 7 9 1 4553.62 5203.63 822.86 o 8 9 1 1683.37 1425.77 558.53 o 9 9 1 1033.81 1119.68 594.85 < -18 10 1 675.73 -213.26 618.69 < -17 10 1 463.69 1319.40 425.34 o -16 10 1 233.57 864.19 377.58 o -15 10 1 1063.09 1646.58 427.26 o -14 10 1 5351.66 5798.63 681.63 o -13 10 1 167.12 290.86 241.12 < -12 10 1 69.62 352.93 183.43 < -11 10 1 10057.67 10467.96 502.41 o -10 10 1 6673.48 6364.80 353.11 o -9 10 1 3433.18 3601.03 243.41 o -8 10 1 7259.07 7305.21 310.13 o -7 10 1 8417.42 8856.15 362.46 o -6 10 1 235.86 212.47 159.95 < -5 10 1 5103.40 4377.50 328.65 o -4 10 1 1095.75 1106.51 139.66 o -3 10 1 226.37 242.70 134.88 < -2 10 1 2004.42 2057.48 226.00 o -1 10 1 46859.99 48915.23 1586.75 o 0 10 1 804.01 786.19 189.39 o 1 10 1 10003.33 10732.83 476.02 o 2 10 1 12990.64 13981.51 728.22 o 3 10 1 193.70 169.10 211.68 < 4 10 1 421.27 385.14 276.12 < 5 10 1 27467.96 28461.99 2348.26 o 6 10 1 359.49 405.03 422.14 < 7 10 1 997.88 732.05 552.62 < 8 10 1 4726.73 4260.62 739.46 o -18 11 1 246.23 409.43 640.21 < -17 11 1 484.18 412.62 510.50 < -16 11 1 556.88 222.82 434.90 < -15 11 1 23440.80 27161.54 1980.52 o -14 11 1 717.10 435.27 275.73 < -13 11 1 329.56 547.87 237.93 o -12 11 1 733.67 618.72 247.49 o -11 11 1 316.00 679.99 210.88 o -10 11 1 10934.54 10822.73 516.45 o -9 11 1 25153.43 27288.09 942.04 o -8 11 1 3296.81 2916.14 214.74 o -7 11 1 331.05 751.23 230.78 o -6 11 1 2080.50 15542.02 12714.97 < -5 11 1 1563.06 1978.29 235.95 o -4 11 1 490.27 860.25 204.52 o -3 11 1 701.83 761.08 194.95 o -2 11 1 2709.27 2979.00 590.23 o -1 11 1 8190.38 8685.24 474.59 o 0 11 1 829.90 894.41 204.11 o 1 11 1 2160.76 2129.13 269.37 o 2 11 1 1402.64 1630.48 293.16 o 3 11 1 177.30 146.82 308.77 < 4 11 1 1250.36 1384.27 361.29 o 5 11 1 4374.94 4192.69 603.22 o 6 11 1 1161.89 691.51 492.97 < 7 11 1 987.97 630.56 710.53 < -17 12 1 606.74 220.03 635.83 < -16 12 1 1312.50 984.78 465.93 o -15 12 1 1027.47 895.90 300.36 o -14 12 1 3086.42 2836.31 322.17 o -13 12 1 967.40 851.71 265.34 o -12 12 1 48.19 -114.99 179.45 < -11 12 1 495.33 733.66 242.70 o -10 12 1 44.01 61.67 264.60 < -9 12 1 1081.74 1482.16 260.95 o -8 12 1 39809.02 40856.82 1733.12 o -7 12 1 706.50 605.98 208.49 o -6 12 1 619.63 507.27 177.44 o -5 12 1 1081.93 1491.02 293.59 o -4 12 1 1874.49 1974.35 258.92 o -3 12 1 595.53 491.80 198.15 o -2 12 1 15455.05 16374.71 751.75 o -1 12 1 1167.42 1165.13 226.34 o 0 12 1 128.06 62.87 179.45 < 1 12 1 15760.52 16650.25 947.43 o 2 12 1 1238.81 1605.96 276.48 o 3 12 1 5524.20 5149.06 540.56 o 4 12 1 189.98 522.82 395.10 < 5 12 1 420.52 33.42 634.19 < -17 13 1 55.16 1238.65 653.35 < -16 13 1 3697.82 4262.29 711.31 o -15 13 1 1748.12 966.62 455.86 o -14 13 1 7621.87 8106.88 633.88 o -13 13 1 34216.35 37500.90 1863.72 o -12 13 1 1803.02 1485.34 294.44 o -11 13 1 550.01 359.70 237.94 < -10 13 1 116.98 198.55 209.69 < -9 13 1 762.29 625.38 228.35 o -8 13 1 5931.40 5506.56 389.58 o -7 13 1 53946.77 55383.55 2268.60 o -6 13 1 2289.13 1779.55 305.47 o -5 13 1 16282.76 16715.32 937.27 o -4 13 1 465.22 41.38 245.50 < -3 13 1 224.40 179.85 195.76 < -2 13 1 2538.96 2338.01 255.05 o -1 13 1 12820.39 15124.63 800.13 o 0 13 1 2354.64 2349.14 309.90 o 1 13 1 11265.86 10656.65 768.80 o 2 13 1 148.38 136.48 320.70 < 3 13 1 1522.81 1274.69 425.69 o 4 13 1 199.34 -147.22 358.89 < -17 14 1 15.82 698.31 824.44 < -16 14 1 2092.94 1979.77 641.36 o -15 14 1 112.63 705.86 395.51 < -14 14 1 920.75 1235.78 377.58 o -13 14 1 7356.32 7294.35 708.20 o -12 14 1 3910.38 3642.89 420.50 o -11 14 1 728.01 903.18 303.18 o -10 14 1 5941.73 6349.18 471.33 o -9 14 1 1139.31 796.56 272.95 o -8 14 1 41.36 296.83 257.44 < -7 14 1 1061.10 1473.12 337.75 o -6 14 1 11926.63 12862.32 812.97 o -5 14 1 1798.75 2039.31 371.18 o -4 14 1 609.37 801.75 363.27 o -3 14 1 105.96 28.65 286.48 < -2 14 1 1963.53 2080.53 347.75 o -1 14 1 11510.97 10130.56 910.77 o 0 14 1 5165.18 4948.16 551.25 o 1 14 1 434.69 496.96 446.83 < 2 14 1 425.21 229.17 495.74 < 3 14 1 337.93 897.26 423.36 o -16 15 1 1025.92 1074.72 604.01 < -15 15 1 2.55 -156.37 346.17 < -14 15 1 123.40 632.25 278.13 o -13 15 1 2603.06 2568.25 453.17 o -12 15 1 1656.08 1966.75 353.72 o -11 15 1 24684.32 27646.21 1878.27 o -10 15 1 1693.42 1264.88 345.36 o -9 15 1 4939.81 4960.86 621.15 o -8 15 1 4326.53 4954.35 634.51 o -7 15 1 30.12 217.25 426.94 < -6 15 1 430.90 316.72 345.36 < -5 15 1 22503.79 21107.27 1672.30 o -4 15 1 696.08 184.20 348.90 < -3 15 1 4843.80 4228.31 497.92 o -2 15 1 136.11 286.88 280.12 < -1 15 1 350.08 -73.21 377.99 < 0 15 1 53.45 500.55 499.76 < 1 15 1 3709.12 2640.26 865.11 o -15 16 1 528.31 1490.33 541.87 o -14 16 1 1572.79 1037.49 514.37 o -13 16 1 2991.33 2601.30 571.17 o -12 16 1 792.23 622.22 435.63 < -11 16 1 295.49 808.47 372.41 o -10 16 1 442.09 127.33 368.05 < -9 16 1 31.45 610.37 484.24 < -8 16 1 560.72 654.14 512.09 < -7 16 1 5168.98 4512.71 717.98 o -6 16 1 591.66 -231.18 502.94 < -5 16 1 6161.21 5469.58 881.96 o -4 16 1 294.63 297.23 600.82 < -3 16 1 1584.09 2019.09 654.07 o -2 16 1 733.90 1280.42 599.23 o -1 16 1 4085.97 2026.73 543.38 o -14 17 1 19.18 614.75 450.02 < -13 17 1 51.47 439.28 461.96 < -12 17 1 452.78 780.23 540.71 < -11 17 1 263.26 459.54 535.14 < -10 17 1 385.97 -385.55 506.10 < -9 17 1 103.43 189.40 492.99 < -8 17 1 2084.65 2043.39 659.65 o -7 17 1 1190.30 1001.84 625.85 < -6 17 1 928.50 310.32 407.80 < -5 17 1 806.82 1274.86 665.28 < -4 17 1 266.41 398.69 698.30 < -3 17 1 174.82 -821.62 807.70 < -11 18 1 238.10 809.31 579.72 < -10 18 1 775.35 327.45 743.24 < -9 18 1 552.26 239.11 512.43 < -8 18 1 7436.40 6453.28 1055.85 o -7 18 1 1476.05 1081.05 1335.29 < 0 0 2 2658.43 3233.71 124.63 o -1 1 2 5083.14 5501.96 120.54 o 0 1 2 38156.97 34954.41 1047.00 o 1 1 2 2220.77 2600.31 74.96 o -3 2 2 18759.94 18200.74 342.05 o -2 2 2 3462.51 3631.98 76.28 o -1 2 2 4283.59 4997.01 106.63 o 0 2 2 13619.83 13696.51 365.02 o 1 2 2 18858.13 18654.68 419.93 o 2 2 2 13697.96 13229.59 275.33 o -5 3 2 72760.01 67228.17 1048.55 o -4 3 2 12358.76 11835.72 215.46 o -3 3 2 274.65 386.33 53.71 o -2 3 2 13315.18 13396.82 284.42 o -1 3 2 33858.30 34646.13 719.63 o 0 3 2 5492.09 6071.76 141.01 o 1 3 2 230213.83 225311.89 4967.69 o 2 3 2 58374.14 54504.73 1108.08 o 3 3 2 2257.72 2246.62 90.66 o -7 4 2 4181.29 4457.62 121.30 o -6 4 2 4004.16 4077.21 107.72 o -5 4 2 13360.59 12766.19 276.99 o -4 4 2 90.06 222.82 45.36 o -3 4 2 7994.55 7786.98 378.69 o -2 4 2 7035.03 6971.69 132.94 o -1 4 2 277847.97 291864.44 5268.92 o 0 4 2 8372.96 8967.77 201.33 o 1 4 2 1793.68 1810.87 78.72 o 2 4 2 20190.93 19078.34 480.58 o 3 4 2 15642.78 15247.87 404.37 o 4 4 2 1690.87 1965.31 155.95 o -9 5 2 146599.55 160623.78 5060.57 o -8 5 2 105106.78 106384.42 2442.18 o -7 5 2 262.63 241.91 64.06 o -6 5 2 36848.40 36465.98 752.66 o -5 5 2 14937.78 14545.12 324.95 o -4 5 2 13101.74 12769.23 295.59 o -3 5 2 88124.43 85095.20 1542.02 o -2 5 2 66061.59 65357.93 1239.27 o -1 5 2 2935.09 2892.75 99.86 o 0 5 2 3311.27 3431.70 123.27 o 1 5 2 2165.12 2059.92 88.65 o 2 5 2 675.96 481.85 80.37 o 3 5 2 3395.90 3313.49 241.91 o 4 5 2 2286.58 2822.40 201.60 o 5 5 2 5088.83 5360.82 267.38 o 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26 4799.77 3448.01 475.81 o 2 3 26 20.28 647.38 601.22 < 3 3 26 68.87 725.76 449.22 < -7 4 26 572.76 -52.52 584.84 < -6 4 26 286.22 659.68 421.35 < -5 4 26 240.67 -238.34 412.22 < -4 4 26 580.51 566.98 371.62 < -3 4 26 92.51 -326.67 433.70 < -2 4 26 317.30 747.20 470.68 < -1 4 26 3440.49 3391.93 665.34 o 0 4 26 57.13 -254.26 440.07 < 1 4 26 1369.54 1413.48 429.25 o 2 4 26 140.91 -121.75 322.29 < 3 4 26 44.13 462.75 326.67 < -6 5 26 191.99 -202.93 450.42 < -5 5 26 229.37 83.16 451.21 < -4 5 26 160.39 694.71 447.62 < -3 5 26 6100.39 6151.03 961.57 o -2 5 26 21.57 297.63 545.91 < -1 5 26 1760.74 687.51 460.33 < 0 5 26 50.14 -235.16 350.55 < 1 5 26 105.26 117.38 361.69 < -6 6 26 6333.73 4250.48 740.89 o -5 6 26 122.34 -8.75 470.30 < -4 6 26 430.77 803.35 894.86 < -3 6 26 72.43 515.27 917.55 < -2 6 26 175.34 544.32 732.13 < -1 6 26 79.41 457.18 444.45 < 0 6 26 2331.08 1469.55 499.66 o -3 7 26 50.50 584.11 646.98 < 0 0 27 7750.29 7602.14 1956.80 o -1 1 27 5210.81 4991.87 731.42 o 0 1 27 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