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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global #======================================================================= _audit_creation_method 'Jana2020 1.3.51' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic 2023-07-03 _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted 2023-09-18 _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code XK5103SUP1 _journal_coeditor_notes ? _journal_techeditor_code B230817 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full 'Acta Crystallographica Section B' _journal_year 2023 _journal_volume 79 _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_doi https://doi.org/10.1107/S205252062300817X #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name "Grzechnik, Andrzej" _publ_contact_author_address ; Institute of Crystallography, RWTH Aachen University, Aachen, 52066, Germany ; _publ_contact_author_email a.grzechnik@fz-juelich.de _publ_requested_journal 'Acta Crystallographica Section B' _publ_requested_category ? #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ;Incommensurate magnetic structure of CrAs at low temperatures and high pressures ; loop_ _publ_author_name _publ_author_address 'Eich, Andreas' ; J\"ulich Centre for Neutron Science-2 and Peter Gr\"unberg Institute-4 (JCNS-2/PGI-4), Forschungszentrum J\"ulich, 52425, Germany and Institute of Crystallography, RWTH Aachen University, Aachen, 52066, Germany ; 'Grzechnik, Andrzej' ; J\"ulich Centre for Neutron Science-4 (JCNS-4), Forschungszentrum J\"ulich, 52425, Germany ; 'Su, Yixi' ;J\"ulich Centre for Neutron Science (JCNS) at Heinz Maier-Leibnitz Zentrum (MLZ), Garching, 85747, Germany ; 'Ouladdiaf, Bachir' ;Institut Laue-Langevin, Grenoble, 38000, France ; 'Sheptyakov, Denis' ;Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, 5232, Villigen PSI, Switzerland ; 'Wolf, Thomas' ;Institute for Quantum Materials and Technologies, Karlsruhe Institute of Technology, Karlsruhe, 76021, Germany ; 'Petricek, Vaclav' ; Institute of Physics of the Czech Academy of Sciences, 182 00 Prague 8, Czechia ; 'Shahed, Hend' ; J\"ulich Centre for Neutron Science-2 and Peter Gr\"unberg Institute-4 (JCNS-2/PGI-4), Forschungszentrum J\"ulich, 52425, Germany and Institute of Crystallography, RWTH Aachen University, Aachen, 52066, Germany ; 'Friese, Karen' ; J\"ulich Centre for Neutron Science-2 and Peter Gr\"unberg Institute-4 (JCNS-2/PGI-4), Forschungszentrum J\"ulich, 52425, Germany and Institute of Crystallography, RWTH Aachen University, Aachen, 52066, Germany ; #======================================================================= data_I #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'As1 Cr1' _chemical_formula_weight 126.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_ssg_name 'P21.1'(\a0\g)0s' _exptl_special_details ;WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 -x1,x2+1/2,-x3,-x4,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 ; _cell_length_a 5.6432 _cell_length_b 3.5862 _cell_length_c 6.2038 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 125.5503 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.353261 1 0 0 0 1 0 0 0 1 2 0.326853 1 0 0 0 -0.5 -1.4981 0 0.5006 -0.5 3 0.319886 1 0 0 0 -0.5 1.4981 0 -0.5006 -0.5 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.353000 _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 10 _cell_special_details ? _exptl_crystal_density_diffrn 6.7145 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 40.86 _exptl_crystal_type_of_structure mod _exptl_absorpt_coefficient_mu 0.011 _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA #_exptl_special_details ? _diffrn_ambient_temperature 10 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type neutron #_diffrn_radiation_source ? _diffrn_radiation_wavelength 0.84 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_measurement_specimen_support ? _diffrn_reflns_number 682 _diffrn_reflns_theta_min 5.77 _diffrn_reflns_theta_max 55.77 _diffrn_reflns_theta_full 12.98 _diffrn_measured_fraction_theta_max 0.12 _diffrn_measured_fraction_theta_full 0.67 _diffrn_reflns_av_R_equivalents 0.0976 _diffrn_reflns_av_unetI/netI 0.1039 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_radiation_probe neutron #======================================================================= # 8. REFINEMENT DATA #_refine_special_details ? _reflns_number_total 548 _reflns_number_gt 338 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0906 _refine_ls_wR_factor_gt 0.0865 _refine_ls_R_factor_all 0.1592 _refine_ls_wR_factor_ref 0.0947 _refine_ls_goodness_of_fit_ref 2.2381 _refine_ls_goodness_of_fit_gt 2.6137 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 548 _refine_ls_number_parameters 13 _refine_ls_number_restraints 3 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo)+(0.01P)^2^+0.0000P] where P=Fo' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0096 _refine_ls_shift/su_mean 0.0030 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 50.27 _refine_ls_extinction_expression ? _refine_ls_abs_structure_details ; 0 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol # _atom_type_magn_oxidation_number _atom_type_scat_length_neutron _atom_type_scat_source # As . 6.580 International_Tables_Vol_C # Cr Cr3+ 3.635 International_Tables_Vol_C As 6.580 International_Tables_Vol_C Cr 3.635 International_Tables_Vol_C _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group As1_1 As 0.1992 0.25 0.5857 Uani 0.0167 2 1 d . . . As1_2 As 0.3008 0.75 0.0857 Uani 0.0167 2 1 d . . . Cr1_1 Cr 0 0.25 0.2034 Uani 0.0226 2 1 d . . . Cr1_2 Cr 0.5 0.75 0.7034 Uani 0.0226 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 As1_1 As 0.034658 0.006095 0.009204 0 0.000154 0 As1_2 As 0.034658 0.006095 0.009204 0 0.000154 0 Cr1_1 Cr 0.054589 0.004371 0.008745 0 -0.007243 0 Cr1_2 Cr 0.054589 0.004371 0.008745 0 -0.007243 0 _refine_special_details ;WARNING: the magnetic moments of the structure are described by tags belonging to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_2 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 0.48(4) -2.59(2) Cr1_1 y 1 3.113(6) 0.55(3) Cr1_1 z 1 0.28(6) -1.72(4) Cr1_2 x 1 2.46(2) -0.04(5) Cr1_2 y 1 0.13(4) -3.151(5) Cr1_2 z 1 -1.98(3) -0.26(5) ; #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag As1_1 Cr1_1 . . 2.6246 2.6246 2.6246 ? As1_1 Cr1_1 . 2_5465 2.4881 2.4881 2.4881 ? As1_1 Cr1_1 . 2_5565 2.4881 2.4881 2.4881 ? As1_1 Cr1_2 . 1_5455 2.5748 2.5748 2.5748 ? As1_1 Cr1_2 . . 2.5748 2.5748 2.5748 ? As1_1 Cr1_2 . 2_6465 2.4694 2.4694 2.4694 ? As1_2 Cr1_1 . . 2.5748 2.5748 2.5748 ? As1_2 Cr1_1 . 1_5655 2.5748 2.5748 2.5748 ? As1_2 Cr1_1 . 2_5555 2.4694 2.4694 2.4694 ? As1_2 Cr1_2 . 1_5545 2.6246 2.6246 2.6246 ? As1_2 Cr1_2 . 2_6465 2.4881 2.4881 2.4881 ? As1_2 Cr1_2 . 2_6565 2.4881 2.4881 2.4881 ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _twin_refln_datum_id _twin_refln_individual_id _twin_refln_index_h _twin_refln_index_k _twin_refln_index_l _twin_refln_index_m_1 _twin_refln_F_squared_calc _twin_refln_F_squared_meas _twin_refln_F_squared_sigma _twin_refln_include_status 1 1 2 1 0 -1 9.73 7.98 1.43 o 2 1 2 -1 0 -1 9.73 1.70 1.52 < 3 1 2 -1 0 0 71.82 57.93 3.44 o 4 1 2 1 0 1 11.17 7.19 1.44 o 5 1 2 -1 0 1 11.17 7.43 1.52 o 6 3 0 1 -3 0 1277.35 1237.13 16.37 o 6 2 0 1 3 0 1277.35 1237.13 16.37 o 6 1 0 -2 0 0 1277.35 1237.13 16.37 o 7 1 0 2 0 1 5.80 5.90 1.87 o 8 1 0 -2 0 1 5.80 6.89 1.90 o 9 1 2 2 0 -1 2.86 8.44 2.69 o 10 1 2 -2 0 -1 2.86 2.05 2.76 < 11 3 2 1 -3 0 87.67 86.06 6.38 o 11 2 2 1 3 0 87.67 86.06 6.38 o 11 1 2 -2 0 0 87.67 86.06 6.38 o 12 1 2 2 0 1 2.70 4.86 2.70 < 13 1 2 -2 0 1 2.70 4.73 2.77 < 14 1 2 -3 0 0 61.83 79.92 9.91 o 15 3 0 2 -6 0 671.98 728.96 24.11 o 15 2 0 2 6 0 671.98 728.96 24.11 o 15 1 0 -4 0 0 671.98 728.96 24.11 o 16 3 2 2 -6 0 211.62 260.21 14.54 o 16 2 2 2 6 0 211.62 260.21 14.54 o 16 1 2 -4 0 0 211.62 260.21 14.54 o 17 1 2 -5 0 0 45.84 21.34 13.78 < 18 3 0 3 -9 0 356.31 400.00 20.12 o 18 2 0 3 9 0 356.31 400.00 20.12 o 18 1 0 -6 0 0 356.31 400.00 20.12 o 19 3 2 3 -9 0 249.53 290.03 17.62 o 19 2 2 3 9 0 249.53 290.03 17.62 o 19 1 2 -6 0 0 249.53 290.03 17.62 o 20 1 -2 0 1 0 19.08 7.97 1.76 o 21 1 -2 0 1 1 5.58 -1.96 1.16 < 22 1 -1 0 1 0 2.98 4.48 1.80 < 23 1 -1 0 1 1 17.98 26.69 1.17 o 24 1 1 0 1 0 2.84 2.91 1.56 < 25 1 1 0 1 1 32.72 31.19 1.09 o 26 1 2 0 1 0 19.05 5.04 1.33 o 27 1 2 0 1 1 13.02 -2.70 0.99 < 28 1 -2 1 1 -1 11.32 17.38 1.61 o 29 1 -2 -1 1 -1 11.32 13.64 1.61 o 30 3 -2 0 -2 0 441.52 335.34 7.49 o 30 2 -2 1 1 0 441.52 335.34 7.49 o 30 1 -2 -1 1 0 441.52 335.34 7.49 o 31 1 -2 1 1 1 7.43 5.10 1.96 < 32 1 -2 -1 1 1 7.43 2.31 1.96 < 33 1 -1 1 1 -1 11.40 -5.13 1.35 < 34 1 -1 -1 1 -1 11.40 -1.09 1.42 < 35 3 -1 0 -2 0 434.92 346.20 7.81 o 35 2 -1 1 1 0 434.92 346.20 7.81 o 35 1 -1 -1 1 0 434.92 346.20 7.81 o 36 1 -1 1 1 1 15.83 4.95 1.19 o 37 1 -1 -1 1 1 15.83 7.12 1.76 o 38 1 0 1 1 -1 15.39 12.08 0.99 o 39 1 0 -1 1 -1 15.39 12.45 0.99 o 40 3 0 -1 1 0 0.18 6.73 3.30 < 40 2 0 0 -2 0 0.18 6.73 3.30 < 40 1 0 1 1 0 0.18 6.73 3.30 < 41 3 0 0 -2 0 0.18 7.86 2.36 o 41 2 0 1 1 0 0.18 7.86 2.36 o 41 1 0 -1 1 0 0.18 7.86 2.36 o 42 1 0 1 1 1 19.31 -0.08 1.40 < 43 1 0 -1 1 1 19.31 1.32 1.40 < 44 1 1 1 1 -1 9.87 -5.90 1.36 < 45 1 1 -1 1 -1 9.87 -4.62 1.35 < 46 3 1 -1 1 0 434.30 392.10 4.33 o 46 2 1 0 -2 0 434.30 392.10 4.33 o 46 1 1 1 1 0 434.30 392.10 4.33 o 47 3 1 0 -2 0 434.94 383.41 7.57 o 47 2 1 1 1 0 434.94 383.41 7.57 o 47 1 1 -1 1 0 434.94 383.41 7.57 o 48 1 1 1 1 1 12.49 8.60 1.69 o 49 1 1 -1 1 1 12.49 10.61 1.77 o 50 1 2 1 1 -1 9.94 8.01 1.53 o 51 1 2 -1 1 -1 9.94 11.39 1.62 o 52 3 2 0 -2 0 443.59 419.30 7.35 o 52 2 2 1 1 0 443.59 419.30 7.35 o 52 1 2 -1 1 0 443.59 419.30 7.35 o 53 1 2 1 1 1 4.74 2.89 1.80 < 54 1 2 -1 1 1 4.74 3.06 1.89 < 55 1 -2 2 1 -1 2.85 5.75 2.69 < 56 1 -2 -2 1 -1 2.85 -0.09 2.76 < 57 1 -2 -2 1 0 17.70 11.34 5.74 < 58 1 -1 2 1 -1 5.17 4.58 1.81 < 59 1 -1 -2 1 -1 5.17 6.11 2.60 < 60 1 -1 -2 1 0 2.68 7.73 6.04 < 61 1 1 2 1 -1 5.61 4.22 2.53 < 62 1 1 -2 1 -1 5.61 9.32 2.61 o 63 1 1 -2 1 0 2.55 8.09 5.84 < 64 1 2 2 1 -1 3.20 -0.64 2.70 < 65 1 2 -2 1 -1 3.20 2.96 2.77 < 66 1 2 -2 1 0 17.68 6.20 5.61 < 67 3 -2 1 -5 0 229.48 220.56 10.65 o 67 2 -2 2 4 0 229.48 220.56 10.65 o 67 1 -2 -3 1 0 229.48 220.56 10.65 o 68 3 -1 1 -5 0 359.69 408.81 16.93 o 68 2 -1 2 4 0 359.69 408.81 16.93 o 68 1 -1 -3 1 0 359.69 408.81 16.93 o 69 3 0 1 -5 0 44.30 71.19 6.90 o 69 2 0 2 4 0 44.30 71.19 6.90 o 69 1 0 -3 1 0 44.30 71.19 6.90 o 70 3 1 1 -5 0 359.73 387.20 16.91 o 70 2 1 2 4 0 359.73 387.20 16.91 o 70 1 1 -3 1 0 359.73 387.20 16.91 o 71 3 2 1 -5 0 238.70 246.07 10.98 o 71 2 2 2 4 0 238.70 246.07 10.98 o 71 1 2 -3 1 0 238.70 246.07 10.98 o 72 1 -2 -4 1 0 14.14 40.40 11.72 o 73 1 -1 -4 1 0 1.95 10.12 12.15 < 74 1 1 -4 1 0 1.85 13.80 12.20 < 75 1 2 -4 1 0 14.12 31.61 11.72 < 76 3 -2 2 -8 0 119.68 123.70 14.75 o 76 2 -2 3 7 0 119.68 123.70 14.75 o 76 1 -2 -5 1 0 119.68 123.70 14.75 o 77 3 -1 2 -8 0 246.84 302.44 17.81 o 77 2 -1 3 7 0 246.84 302.44 17.81 o 77 1 -1 -5 1 0 246.84 302.44 17.81 o 78 3 0 2 -8 0 157.45 185.77 11.73 o 78 2 0 3 7 0 157.45 185.77 11.73 o 78 1 0 -5 1 0 157.45 185.77 11.73 o 79 3 1 2 -8 0 246.90 308.52 18.04 o 79 2 1 3 7 0 246.90 308.52 18.04 o 79 1 1 -5 1 0 246.90 308.52 18.04 o 80 3 2 2 -8 0 119.93 109.60 14.74 o 80 2 2 3 7 0 119.93 109.60 14.74 o 80 1 2 -5 1 0 119.93 109.60 14.74 o 81 1 -2 -6 1 0 9.73 34.46 13.85 < 82 1 -1 -6 1 0 1.13 24.66 14.47 < 83 1 1 -6 1 0 1.06 -0.47 14.37 < 84 1 2 -6 1 0 9.71 41.83 13.81 o 85 3 -1 3 -11 0 141.35 117.79 15.06 o 85 2 -1 4 10 0 141.35 117.79 15.06 o 85 1 -1 -7 1 0 141.35 117.79 15.06 o 86 3 0 3 -11 0 146.31 161.98 11.25 o 86 2 0 4 10 0 146.31 161.98 11.25 o 86 1 0 -7 1 0 146.31 161.98 11.25 o 87 3 1 3 -11 0 141.41 143.11 15.25 o 87 2 1 4 10 0 141.41 143.11 15.25 o 87 1 1 -7 1 0 141.41 143.11 15.25 o 88 1 -2 0 2 -1 15.60 16.74 1.52 o 89 3 -2 -1 -1 0 443.66 376.94 7.77 o 89 2 -2 1 -1 0 443.66 376.94 7.77 o 89 1 -2 0 2 0 443.66 376.94 7.77 o 90 1 -2 0 2 1 5.70 -19.01 2.31 < 91 1 -1 0 2 -1 9.80 2.56 0.89 < 92 3 -1 -1 -1 0 434.77 384.92 5.50 o 92 2 -1 1 -1 0 434.77 384.92 5.50 o 92 1 -1 0 2 0 434.77 384.92 5.50 o 93 1 -1 0 2 1 22.19 -1.01 1.30 < 94 1 0 0 2 -1 30.10 28.45 0.99 o 95 3 0 -1 -1 0 0.18 -2.27 2.32 < 95 2 0 1 -1 0 0.18 -2.27 2.32 < 95 1 0 0 2 0 0.18 -2.27 2.32 < 96 1 0 0 2 1 19.06 25.53 1.44 o 97 1 1 0 2 -1 10.67 5.23 1.18 o 98 3 1 -1 -1 0 434.76 400.78 7.44 o 98 2 1 1 -1 0 434.76 400.78 7.44 o 98 1 1 0 2 0 434.76 400.78 7.44 o 99 1 1 0 2 1 20.15 4.06 1.85 < 100 1 2 0 2 -1 15.21 16.50 1.36 o 101 3 2 -1 -1 0 441.55 439.45 7.09 o 101 2 2 1 -1 0 441.55 439.45 7.09 o 101 1 2 0 2 0 441.55 439.45 7.09 o 102 1 2 0 2 1 3.72 0.27 1.90 < 103 1 -2 1 2 -1 9.82 21.41 2.41 o 104 1 -2 -1 2 -1 9.82 26.67 2.49 o 105 1 -2 1 2 0 15.56 23.47 5.28 o 106 1 -2 -1 2 0 15.56 23.65 5.10 o 107 1 -2 1 2 1 1.83 8.72 2.40 o 108 1 -2 -1 2 1 1.83 8.60 2.39 o 109 1 -1 1 2 -1 11.02 7.30 1.30 o 110 1 -1 -1 2 -1 11.02 7.45 1.85 o 111 1 -1 1 2 0 73.04 99.50 5.58 o 112 1 -1 -1 2 0 73.04 66.83 3.85 o 113 1 -1 1 2 1 8.17 7.21 2.52 < 114 1 -1 -1 2 1 8.17 8.21 1.86 o 115 1 1 1 2 -1 12.88 4.98 1.85 < 116 1 1 -1 2 -1 12.88 6.23 1.85 o 117 1 1 -1 2 0 75.52 67.85 5.18 o 118 1 1 -1 2 1 10.60 10.88 2.28 o 119 1 2 1 2 -1 11.40 -3.26 1.99 < 120 1 2 -1 2 -1 11.40 4.05 2.25 < 121 1 2 -1 2 0 15.52 37.16 4.77 o 122 1 2 -1 2 1 4.05 10.11 2.35 o 123 3 -2 0 -4 0 301.18 271.90 12.15 o 123 2 -2 2 2 0 301.18 271.90 12.15 o 123 1 -2 -2 2 0 301.18 271.90 12.15 o 124 3 -1 0 -4 0 395.69 384.84 13.10 o 124 2 -1 2 2 0 395.69 384.84 13.10 o 124 1 -1 -2 2 0 395.69 384.84 13.10 o 125 3 0 0 -4 0 21.39 23.64 4.83 o 125 2 0 2 2 0 21.39 23.64 4.83 o 125 1 0 -2 2 0 21.39 23.64 4.83 o 126 3 1 0 -4 0 395.64 403.86 13.02 o 126 2 1 2 2 0 395.64 403.86 13.02 o 126 1 1 -2 2 0 395.64 403.86 13.02 o 127 3 2 0 -4 0 311.85 330.20 12.52 o 127 2 2 2 2 0 311.85 330.20 12.52 o 127 1 2 -2 2 0 311.85 330.20 12.52 o 128 1 -2 -3 2 0 13.40 36.25 9.20 o 129 1 -1 -3 2 0 64.29 77.55 9.99 o 130 1 1 -3 2 0 66.50 64.97 9.83 o 131 1 2 -3 2 0 13.36 11.11 8.73 < 132 3 -2 1 -7 0 123.90 127.74 13.13 o 132 2 -2 3 5 0 123.90 127.74 13.13 o 132 1 -2 -4 2 0 123.90 127.74 13.13 o 133 3 -1 1 -7 0 299.74 340.61 16.73 o 133 2 -1 3 5 0 299.74 340.61 16.73 o 133 1 -1 -4 2 0 299.74 340.61 16.73 o 134 3 0 1 -7 0 119.15 136.71 9.96 o 134 2 0 3 5 0 119.15 136.71 9.96 o 134 1 0 -4 2 0 119.15 136.71 9.96 o 135 3 1 1 -7 0 299.60 333.44 16.53 o 135 2 1 3 5 0 299.60 333.44 16.53 o 135 1 1 -4 2 0 299.60 333.44 16.53 o 136 3 2 1 -7 0 134.93 133.53 13.07 o 136 2 2 3 5 0 134.93 133.53 13.07 o 136 1 2 -4 2 0 134.93 133.53 13.07 o 137 1 -2 -5 2 0 9.93 23.06 13.75 < 138 1 -1 -5 2 0 49.84 69.51 15.09 o 139 1 1 -5 2 0 51.59 88.30 14.99 o 140 1 2 -5 2 0 9.90 4.32 13.53 < 141 3 -2 2 -10 0 73.44 65.62 14.46 o 141 2 -2 4 8 0 73.44 65.62 14.46 o 141 1 -2 -6 2 0 73.44 65.62 14.46 o 142 3 -1 2 -10 0 189.40 209.37 17.18 o 142 2 -1 4 8 0 189.40 209.37 17.18 o 142 1 -1 -6 2 0 189.40 209.37 17.18 o 143 3 0 2 -10 0 171.02 167.26 12.08 o 143 2 0 4 8 0 171.02 167.26 12.08 o 143 1 0 -6 2 0 171.02 167.26 12.08 o 144 3 1 2 -10 0 189.22 215.57 17.30 o 144 2 1 4 8 0 189.22 215.57 17.30 o 144 1 1 -6 2 0 189.22 215.57 17.30 o 145 3 2 2 -10 0 79.06 102.10 14.79 o 145 2 2 4 8 0 79.06 102.10 14.79 o 145 1 2 -6 2 0 79.06 102.10 14.79 o 146 1 -2 0 3 -1 10.00 22.18 2.75 o 147 1 -2 0 3 0 67.22 49.84 5.24 o 148 1 -2 0 3 1 1.40 -1.69 2.65 < 149 1 -1 0 3 -1 11.16 -0.20 1.69 < 150 1 -1 0 3 0 33.89 29.44 3.96 o 151 1 -1 0 3 1 7.80 5.27 1.77 < 152 1 1 0 3 -1 10.19 15.04 2.11 o 153 1 1 0 3 0 37.50 38.73 5.28 o 154 1 1 0 3 1 8.47 9.14 2.46 o 155 1 2 0 3 -1 10.31 23.63 2.44 o 156 1 2 0 3 0 66.94 66.09 5.08 o 157 1 2 0 3 1 2.26 -2.90 2.54 < 158 1 -2 1 3 -1 4.17 -1.78 2.49 < 159 1 -2 -1 3 -1 4.17 4.52 2.57 < 160 3 -2 -2 0 0 89.99 71.00 6.19 o 160 2 -2 1 -3 0 89.99 71.00 6.19 o 160 1 -2 1 3 0 89.99 71.00 6.19 o 161 3 -2 -1 -3 0 89.87 74.66 6.29 o 161 2 -2 2 0 0 89.87 74.66 6.29 o 161 1 -2 -1 3 0 89.87 74.66 6.29 o 162 1 -1 1 3 -1 4.35 8.05 2.35 o 163 1 -1 -1 3 -1 4.35 4.47 1.66 < 164 3 -1 -2 0 0 0.73 -5.44 5.64 < 164 2 -1 1 -3 0 0.73 -5.44 5.64 < 164 1 -1 1 3 0 0.73 -5.44 5.64 < 165 3 -1 -1 -3 0 0.72 -1.06 4.03 < 165 2 -1 2 0 0 0.72 -1.06 4.03 < 165 1 -1 -1 3 0 0.72 -1.06 4.03 < 166 1 0 1 3 -1 9.23 9.16 2.64 o 167 1 0 -1 3 -1 9.23 8.05 1.87 o 168 3 0 -2 0 0 1297.25 1264.13 16.91 o 168 2 0 1 -3 0 1297.25 1264.13 16.91 o 168 1 0 1 3 0 1297.25 1264.13 16.91 o 169 3 0 -1 -3 0 1267.38 1225.26 11.61 o 169 2 0 2 0 0 1267.38 1225.26 11.61 o 169 1 0 -1 3 0 1267.38 1225.26 11.61 o 170 1 1 -1 3 -1 6.24 5.66 2.36 < 171 3 1 -1 -3 0 0.72 -3.17 5.48 < 171 2 1 2 0 0 0.72 -3.17 5.48 < 171 1 1 -1 3 0 0.72 -3.17 5.48 < 172 1 2 -1 3 -1 5.69 -1.00 2.53 < 173 3 2 -1 -3 0 89.39 92.68 5.99 o 173 2 2 2 0 0 89.39 92.68 5.99 o 173 1 2 -1 3 0 89.39 92.68 5.99 o 174 1 -2 -2 3 0 62.37 74.10 7.91 o 175 1 -1 2 3 0 32.14 48.02 7.77 o 176 1 -1 -2 3 0 32.14 37.10 5.44 o 177 1 1 -2 3 0 35.57 43.53 7.67 o 178 1 2 -2 3 0 62.11 71.83 7.67 o 179 3 -2 0 -6 0 179.27 210.89 11.82 o 179 2 -2 3 3 0 179.27 210.89 11.82 o 179 1 -2 -3 3 0 179.27 210.89 11.82 o 180 3 -1 0 -6 0 1.71 13.71 7.05 < 180 2 -1 3 3 0 1.71 13.71 7.05 < 180 1 -1 -3 3 0 1.71 13.71 7.05 < 181 3 0 0 -6 0 787.27 830.50 14.50 o 181 2 0 3 3 0 787.27 830.50 14.50 o 181 1 0 -3 3 0 787.27 830.50 14.50 o 182 3 1 0 -6 0 1.71 22.69 10.00 < 182 2 1 3 3 0 1.71 22.69 10.00 < 182 1 1 -3 3 0 1.71 22.69 10.00 < 183 3 2 0 -6 0 165.40 165.87 11.16 o 183 2 2 3 3 0 165.40 165.87 11.16 o 183 1 2 -3 3 0 165.40 165.87 11.16 o 184 1 -2 -4 3 0 49.83 67.11 12.95 o 185 1 -1 -4 3 0 27.42 39.31 13.32 < 186 1 1 -4 3 0 30.34 33.18 13.17 < 187 1 2 -4 3 0 49.62 35.30 12.58 < 188 3 -2 1 -9 0 259.08 330.45 18.20 o 188 2 -2 4 6 0 259.08 330.45 18.20 o 188 1 -2 -5 3 0 259.08 330.45 18.20 o 189 3 -1 1 -9 0 2.61 18.47 14.66 < 189 2 -1 4 6 0 2.61 18.47 14.66 < 189 1 -1 -5 3 0 2.61 18.47 14.66 < 190 3 0 1 -9 0 380.17 393.18 14.02 o 190 2 0 4 6 0 380.17 393.18 14.02 o 190 1 0 -5 3 0 380.17 393.18 14.02 o 191 3 1 1 -9 0 2.62 -14.70 14.32 < 191 2 1 4 6 0 2.62 -14.70 14.32 < 191 1 1 -5 3 0 2.62 -14.70 14.32 < 192 3 2 1 -9 0 228.95 292.47 17.25 o 192 2 2 4 6 0 228.95 292.47 17.25 o 192 1 2 -5 3 0 228.95 292.47 17.25 o 193 1 -2 -6 3 0 34.28 40.47 13.81 < 194 1 -1 -6 3 0 21.04 29.12 14.86 < 195 1 1 -6 3 0 23.28 24.90 14.82 < 196 1 2 -6 3 0 34.13 72.19 14.20 o 197 3 -2 -2 -2 0 309.02 301.63 12.72 o 197 2 -2 2 -2 0 309.02 301.63 12.72 o 197 1 -2 0 4 0 309.02 301.63 12.72 o 198 3 -1 -2 -2 0 395.03 369.93 9.14 o 198 2 -1 2 -2 0 395.03 369.93 9.14 o 198 1 -1 0 4 0 395.03 369.93 9.14 o 199 1 0 0 4 -1 6.98 4.62 2.64 < 200 3 0 -2 -2 0 23.53 29.26 4.74 o 200 2 0 2 -2 0 23.53 29.26 4.74 o 200 1 0 0 4 0 23.53 29.26 4.74 o 201 1 1 0 4 -1 5.56 6.01 2.63 < 202 3 1 -2 -2 0 395.06 381.87 12.82 o 202 2 1 2 -2 0 395.06 381.87 12.82 o 202 1 1 0 4 0 395.06 381.87 12.82 o 203 1 2 0 4 -1 4.38 2.55 2.82 < 204 3 2 -2 -2 0 298.99 339.63 12.14 o 204 2 2 2 -2 0 298.99 339.63 12.14 o 204 1 2 0 4 0 298.99 339.63 12.14 o 205 1 -2 1 4 0 18.77 8.76 6.81 < 206 1 -2 -1 4 0 18.77 6.58 6.95 < 207 1 -1 1 4 0 10.24 13.83 4.93 < 208 1 -1 -1 4 0 10.24 29.16 5.06 o 209 1 1 1 4 0 13.47 3.13 6.72 < 210 1 1 -1 4 0 13.47 26.59 7.09 o 211 1 2 1 4 0 18.67 7.29 6.30 < 212 1 2 -1 4 0 18.67 18.32 6.49 < 213 3 -2 -3 1 0 224.51 272.76 11.32 o 213 2 -2 1 -5 0 224.51 272.76 11.32 o 213 1 -2 2 4 0 224.51 272.76 11.32 o 214 3 -2 -1 -5 0 223.70 233.25 10.84 o 214 2 -2 3 1 0 223.70 233.25 10.84 o 214 1 -2 -2 4 0 223.70 233.25 10.84 o 215 3 -1 -3 1 0 358.69 382.75 13.26 o 215 2 -1 1 -5 0 358.69 382.75 13.26 o 215 1 -1 2 4 0 358.69 382.75 13.26 o 216 3 -1 -1 -5 0 358.74 394.15 10.62 o 216 2 -1 3 1 0 358.74 394.15 10.62 o 216 1 -1 -2 4 0 358.74 394.15 10.62 o 217 3 0 -3 1 0 46.27 58.01 9.47 o 217 2 0 1 -5 0 46.27 58.01 9.47 o 217 1 0 2 4 0 46.27 58.01 9.47 o 218 3 0 -1 -5 0 45.91 61.98 6.86 o 218 2 0 3 1 0 45.91 61.98 6.86 o 218 1 0 -2 4 0 45.91 61.98 6.86 o 219 3 1 -1 -5 0 358.77 397.05 16.68 o 219 2 1 3 1 0 358.77 397.05 16.68 o 219 1 1 -2 4 0 358.77 397.05 16.68 o 220 3 2 -1 -5 0 232.95 261.35 11.08 o 220 2 2 3 1 0 232.95 261.35 11.08 o 220 1 2 -2 4 0 232.95 261.35 11.08 o 221 1 -2 -3 4 0 16.16 13.90 10.29 < 222 1 -1 -3 4 0 9.65 25.22 7.55 o 223 1 1 -3 4 0 12.61 -3.07 10.35 < 224 1 2 -3 4 0 16.07 16.25 9.96 < 225 3 -2 0 -8 0 105.40 93.49 13.86 o 225 2 -2 4 4 0 105.40 93.49 13.86 o 225 1 -2 -4 4 0 105.40 93.49 13.86 o 226 3 -1 0 -8 0 269.16 267.37 12.04 o 226 2 -1 4 4 0 269.16 267.37 12.04 o 226 1 -1 -4 4 0 269.16 267.37 12.04 o 227 3 0 0 -8 0 106.59 131.93 10.92 o 227 2 0 4 4 0 106.59 131.93 10.92 o 227 1 0 -4 4 0 106.59 131.93 10.92 o 228 3 1 0 -8 0 269.16 286.89 17.20 o 228 2 1 4 4 0 269.16 286.89 17.20 o 228 1 1 -4 4 0 269.16 286.89 17.20 o 229 3 2 0 -8 0 113.00 155.28 14.22 o 229 2 2 4 4 0 113.00 155.28 14.22 o 229 1 2 -4 4 0 113.00 155.28 14.22 o 230 1 -2 -5 4 0 11.98 27.13 13.92 < 231 1 -1 -5 4 0 8.51 25.05 14.89 < 232 1 1 -5 4 0 11.00 45.90 15.07 o 233 1 2 -5 4 0 11.91 14.91 13.75 < 234 3 -2 1 -11 0 50.69 5.95 13.65 < 234 2 -2 5 7 0 50.69 5.95 13.65 < 234 1 -2 -6 4 0 50.69 5.95 13.65 < 235 3 -1 1 -11 0 167.57 191.62 16.78 o 235 2 -1 5 7 0 167.57 191.62 16.78 o 235 1 -1 -6 4 0 167.57 191.62 16.78 o 236 3 0 1 -11 0 135.74 148.93 11.66 o 236 2 0 5 7 0 135.74 148.93 11.66 o 236 1 0 -6 4 0 135.74 148.93 11.66 o 237 3 1 1 -11 0 167.55 150.56 16.35 o 237 2 1 5 7 0 167.55 150.56 16.35 o 237 1 1 -6 4 0 167.55 150.56 16.35 o 238 3 2 1 -11 0 45.96 70.92 13.98 o 238 2 2 5 7 0 45.96 70.92 13.98 o 238 1 2 -6 4 0 45.96 70.92 13.98 o 239 1 -2 0 5 0 10.94 17.28 8.35 < 240 1 -1 0 5 0 120.51 127.25 7.11 o 241 1 1 0 5 0 134.05 128.52 9.74 o 242 1 2 0 5 0 10.86 7.85 7.63 < 243 3 -2 -3 -1 0 230.44 265.59 11.23 o 243 2 -2 2 -4 0 230.44 265.59 11.23 o 243 1 -2 1 5 0 230.44 265.59 11.23 o 244 3 -2 -2 -4 0 229.85 197.18 10.56 o 244 2 -2 3 -1 0 229.85 197.18 10.56 o 244 1 -2 -1 5 0 229.85 197.18 10.56 o 245 3 -1 -3 -1 0 359.87 372.57 9.33 o 245 2 -1 2 -4 0 359.87 372.57 9.33 o 245 1 -1 1 5 0 359.87 372.57 9.33 o 246 3 -1 -2 -4 0 359.55 363.88 9.32 o 246 2 -1 3 -1 0 359.55 363.88 9.32 o 246 1 -1 -1 5 0 359.55 363.88 9.32 o 247 3 0 -3 -1 0 46.65 57.74 6.75 o 247 2 0 2 -4 0 46.65 57.74 6.75 o 247 1 0 1 5 0 46.65 57.74 6.75 o 248 3 0 -2 -4 0 46.35 70.73 6.94 o 248 2 0 3 -1 0 46.35 70.73 6.94 o 248 1 0 -1 5 0 46.35 70.73 6.94 o 249 3 1 -3 -1 0 359.80 374.42 16.46 o 249 2 1 2 -4 0 359.80 374.42 16.46 o 249 1 1 1 5 0 359.80 374.42 16.46 o 250 3 1 -2 -4 0 359.48 386.30 16.62 o 250 2 1 3 -1 0 359.48 386.30 16.62 o 250 1 1 -1 5 0 359.48 386.30 16.62 o 251 3 2 -3 -1 0 221.51 291.69 12.92 o 251 2 2 2 -4 0 221.51 291.69 12.92 o 251 1 2 1 5 0 221.51 291.69 12.92 o 252 3 2 -2 -4 0 221.00 310.41 13.71 o 252 2 2 3 -1 0 221.00 310.41 13.71 o 252 1 2 -1 5 0 221.00 310.41 13.71 o 253 1 -2 2 5 0 10.15 20.44 9.39 < 254 1 -2 -2 5 0 10.15 30.66 9.64 o 255 1 -1 2 5 0 113.38 96.74 10.93 o 256 1 -1 -2 5 0 113.38 119.17 7.99 o 257 1 1 -2 5 0 126.16 117.32 11.23 o 258 1 2 -2 5 0 10.08 8.50 9.22 < 259 3 -2 -1 -7 0 118.17 107.36 13.09 o 259 2 -2 4 2 0 118.17 107.36 13.09 o 259 1 -2 -3 5 0 118.17 107.36 13.09 o 260 3 -1 -1 -7 0 299.56 316.86 11.62 o 260 2 -1 4 2 0 299.56 316.86 11.62 o 260 1 -1 -3 5 0 299.56 316.86 11.62 o 261 3 0 -1 -7 0 120.87 111.74 9.84 o 261 2 0 4 2 0 120.87 111.74 9.84 o 261 1 0 -3 5 0 120.87 111.74 9.84 o 262 3 1 -1 -7 0 299.41 290.66 15.96 o 262 2 1 4 2 0 299.41 290.66 15.96 o 262 1 1 -3 5 0 299.41 290.66 15.96 o 263 3 2 -1 -7 0 128.73 154.01 13.38 o 263 2 2 4 2 0 128.73 154.01 13.38 o 263 1 2 -3 5 0 128.73 154.01 13.38 o 264 1 -2 -4 5 0 8.11 21.78 13.70 < 265 1 -1 -4 5 0 94.43 102.63 10.70 o 266 1 1 -4 5 0 105.19 52.80 14.79 o 267 1 2 -4 5 0 8.05 33.66 13.21 < 268 3 -2 0 -10 0 33.20 41.95 14.42 < 268 2 -2 5 5 0 33.20 41.95 14.42 < 268 1 -2 -5 5 0 33.20 41.95 14.42 < 269 3 -1 0 -10 0 208.55 256.64 12.65 o 269 2 -1 5 5 0 208.55 256.64 12.65 o 269 1 -1 -5 5 0 208.55 256.64 12.65 o 270 3 0 0 -10 0 151.52 183.56 12.18 o 270 2 0 5 5 0 151.52 183.56 12.18 o 270 1 0 -5 5 0 151.52 183.56 12.18 o 271 3 1 0 -10 0 208.31 240.17 17.60 o 271 2 1 5 5 0 208.31 240.17 17.60 o 271 1 1 -5 5 0 208.31 240.17 17.60 o 272 3 2 0 -10 0 33.74 61.87 14.17 o 272 2 2 5 5 0 33.74 61.87 14.17 o 272 1 2 -5 5 0 33.74 61.87 14.17 o 273 1 -3 -6 5 0 4.44 38.93 11.74 o 274 1 -2 -6 5 0 5.58 6.69 13.02 < 275 1 -1 -6 5 0 69.69 61.16 10.47 o 276 1 1 -6 5 0 77.78 45.52 14.56 o 277 1 2 -6 5 0 5.54 10.30 12.94 < 278 3 -2 -3 -3 0 171.85 161.76 11.19 o 278 2 -2 3 -3 0 171.85 161.76 11.19 o 278 1 -2 0 6 0 171.85 161.76 11.19 o 279 3 -1 -3 -3 0 1.79 27.53 7.06 o 279 2 -1 3 -3 0 1.79 27.53 7.06 o 279 1 -1 0 6 0 1.79 27.53 7.06 o 280 3 0 -3 -3 0 786.34 779.46 14.57 o 280 2 0 3 -3 0 786.34 779.46 14.57 o 280 1 0 0 6 0 786.34 779.46 14.57 o 281 3 1 -3 -3 0 1.79 -16.45 10.08 < 281 2 1 3 -3 0 1.79 -16.45 10.08 < 281 1 1 0 6 0 1.79 -16.45 10.08 < 282 3 2 -3 -3 0 185.52 207.09 11.30 o 282 2 2 3 -3 0 185.52 207.09 11.30 o 282 1 2 0 6 0 185.52 207.09 11.30 o 283 1 -2 1 6 0 50.93 47.33 9.92 o 284 1 -2 -1 6 0 50.93 48.71 10.08 o 285 1 -1 1 6 0 39.06 45.10 7.43 o 286 1 -1 -1 6 0 39.05 46.04 7.43 o 287 1 1 1 6 0 48.03 56.45 10.36 o 288 1 1 -1 6 0 48.03 85.62 10.53 o 289 1 2 1 6 0 50.51 51.05 9.40 o 290 1 2 -1 6 0 50.51 41.46 9.60 o 291 3 -2 -4 0 0 218.76 211.21 13.75 o 291 2 -2 2 -6 0 218.76 211.21 13.75 o 291 1 -2 2 6 0 218.76 211.21 13.75 o 292 3 -2 -2 -6 0 218.96 250.99 14.59 o 292 2 -2 4 0 0 218.96 250.99 14.59 o 292 1 -2 -2 6 0 218.96 250.99 14.59 o 293 3 -1 -4 0 0 2.13 -8.81 8.39 < 293 2 -1 2 -6 0 2.13 -8.81 8.39 < 293 1 -1 2 6 0 2.13 -8.81 8.39 < 294 3 -1 -2 -6 0 2.11 10.61 8.48 < 294 2 -1 4 0 0 2.11 10.61 8.48 < 294 1 -1 -2 6 0 2.11 10.61 8.48 < 295 3 0 -4 0 0 663.78 660.02 15.78 o 295 2 0 2 -6 0 663.78 660.02 15.78 o 295 1 0 2 6 0 663.78 660.02 15.78 o 296 3 0 -2 -6 0 648.97 672.71 15.57 o 296 2 0 4 0 0 648.97 672.71 15.57 o 296 1 0 -2 6 0 648.97 672.71 15.57 o 297 3 1 -4 0 0 2.13 8.44 11.70 < 297 2 1 2 -6 0 2.13 8.44 11.70 < 297 1 1 2 6 0 2.13 8.44 11.70 < 298 3 1 -2 -6 0 2.11 9.93 11.74 < 298 2 1 4 0 0 2.11 9.93 11.74 < 298 1 1 -2 6 0 2.11 9.93 11.74 < 299 3 2 -4 0 0 219.05 248.73 13.82 o 299 2 2 2 -6 0 219.05 248.73 13.82 o 299 1 2 2 6 0 219.05 248.73 13.82 o 300 3 2 -2 -6 0 219.25 229.44 13.86 o 300 2 2 4 0 0 219.25 229.44 13.86 o 300 1 2 -2 6 0 219.25 229.44 13.86 o 301 1 -2 -3 6 0 43.85 59.85 13.40 o 302 1 -1 -3 6 0 35.16 80.97 10.05 o 303 1 1 -3 6 0 43.24 20.94 13.68 < 304 1 2 3 6 0 43.49 26.93 12.59 < 305 1 2 -3 6 0 43.49 74.08 12.98 o 306 3 -2 -1 -9 0 263.72 336.14 18.02 o 306 2 -2 5 3 0 263.72 336.14 18.02 o 306 1 -2 -4 6 0 263.72 336.14 18.02 o 307 3 -1 -1 -9 0 2.66 15.37 10.37 < 307 2 -1 5 3 0 2.66 15.37 10.37 < 307 1 -1 -4 6 0 2.66 15.37 10.37 < 308 3 0 -1 -9 0 368.20 360.52 13.69 o 308 2 0 5 3 0 368.20 360.52 13.69 o 308 1 0 -4 6 0 368.20 360.52 13.69 o 309 3 1 -1 -9 0 2.67 31.77 14.58 < 309 2 1 5 3 0 2.67 31.77 14.58 < 309 1 1 -4 6 0 2.67 31.77 14.58 < 310 3 2 -1 -9 0 234.12 238.32 16.52 o 310 2 2 5 3 0 234.12 238.32 16.52 o 310 1 2 -4 6 0 234.12 238.32 16.52 o 311 1 -3 -5 6 0 20.43 23.66 12.73 < 312 1 -2 -5 6 0 32.51 34.62 14.25 < 313 1 -1 -5 6 0 28.50 12.40 10.48 < 314 1 1 -5 6 0 35.03 -23.98 14.61 < 315 1 2 -5 6 0 32.24 58.22 13.92 o 316 3 -2 0 -12 0 211.32 200.57 15.58 o 316 2 -2 6 6 0 211.32 200.57 15.58 o 316 1 -2 -6 6 0 211.32 200.57 15.58 o 317 3 -1 -6 6 0 2.74 -24.05 13.34 < 317 2 -1 0 -12 0 2.74 -24.05 13.34 < 317 1 -1 6 6 0 2.74 -24.05 13.34 < 318 3 -1 0 -12 0 2.72 23.06 9.78 < 318 2 -1 6 6 0 2.72 23.06 9.78 < 318 1 -1 -6 6 0 2.72 23.06 9.78 < 319 3 0 -6 6 0 143.81 145.60 15.70 o 319 2 0 0 -12 0 143.81 145.60 15.70 o 319 1 0 6 6 0 143.81 145.60 15.70 o 320 3 0 0 -12 0 144.19 153.15 11.18 o 320 2 0 6 6 0 144.19 153.15 11.18 o 320 1 0 -6 6 0 144.19 153.15 11.18 o 321 3 1 -6 6 0 2.75 -12.85 13.28 < 321 2 1 0 -12 0 2.75 -12.85 13.28 < 321 1 1 6 6 0 2.75 -12.85 13.28 < 322 3 1 0 -12 0 2.72 8.82 13.26 < 322 2 1 6 6 0 2.72 8.82 13.26 < 322 1 1 -6 6 0 2.72 8.82 13.26 < 323 3 2 -6 6 0 191.51 157.82 13.91 o 323 2 2 0 -12 0 191.51 157.82 13.91 o 323 1 2 6 6 0 191.51 157.82 13.91 o 324 3 2 0 -12 0 191.47 180.16 14.70 o 324 2 2 6 6 0 191.47 180.16 14.70 o 324 1 2 -6 6 0 191.47 180.16 14.70 o 325 1 -2 0 7 0 15.97 28.41 11.61 < 326 1 -1 0 7 0 6.41 15.67 8.75 < 327 1 1 0 7 0 10.37 -11.03 11.76 < 328 1 2 0 7 0 15.81 31.57 11.30 < 329 3 -2 -4 -2 0 126.88 135.54 13.22 o 329 2 -2 3 -5 0 126.88 135.54 13.22 o 329 1 -2 1 7 0 126.88 135.54 13.22 o 330 3 -2 -3 -5 0 127.50 133.56 13.23 o 330 2 -2 4 -2 0 127.50 133.56 13.23 o 330 1 -2 -1 7 0 127.50 133.56 13.23 o 331 3 -1 -4 -2 0 297.60 277.90 11.28 o 331 2 -1 3 -5 0 297.60 277.90 11.28 o 331 1 -1 1 7 0 297.60 277.90 11.28 o 332 3 -1 -3 -5 0 297.57 330.82 11.75 o 332 2 -1 4 -2 0 297.57 330.82 11.75 o 332 1 -1 -1 7 0 297.57 330.82 11.75 o 333 3 0 -4 -2 0 127.99 111.07 9.60 o 333 2 0 3 -5 0 127.99 111.07 9.60 o 333 1 0 1 7 0 127.99 111.07 9.60 o 334 3 0 -3 -5 0 127.83 103.27 9.67 o 334 2 0 4 -2 0 127.83 103.27 9.67 o 334 1 0 -1 7 0 127.83 103.27 9.67 o 335 3 1 -4 -2 0 297.70 291.62 15.64 o 335 2 1 3 -5 0 297.70 291.62 15.64 o 335 1 1 1 7 0 297.70 291.62 15.64 o 336 3 1 -3 -5 0 297.68 316.35 16.19 o 336 2 1 4 -2 0 297.68 316.35 16.19 o 336 1 1 -1 7 0 297.68 316.35 16.19 o 337 3 2 -4 -2 0 116.07 122.50 12.53 o 337 2 2 3 -5 0 116.07 122.50 12.53 o 337 1 2 1 7 0 116.07 122.50 12.53 o 338 3 2 -3 -5 0 116.72 137.02 12.80 o 338 2 2 4 -2 0 116.72 137.02 12.80 o 338 1 2 -1 7 0 116.72 137.02 12.80 o 339 1 -2 2 7 0 14.82 29.29 12.85 < 340 1 -2 -2 7 0 14.82 34.15 12.89 < 341 1 -1 2 7 0 6.23 0.16 9.29 < 342 1 -1 -2 7 0 6.23 26.12 9.45 < 343 1 1 2 7 0 10.03 43.77 13.28 o 344 1 1 -2 7 0 10.03 16.84 13.14 < 345 1 2 2 7 0 14.67 20.71 12.10 < 346 1 2 -2 7 0 14.67 13.39 12.20 < 347 3 -3 -2 -8 0 63.85 112.81 13.71 o 347 2 -3 5 1 0 63.85 112.81 13.71 o 347 1 -3 -3 7 0 63.85 112.81 13.71 o 348 3 -2 -2 -8 0 111.81 89.37 14.34 o 348 2 -2 5 1 0 111.81 89.37 14.34 o 348 1 -2 -3 7 0 111.81 89.37 14.34 o 349 3 -1 -5 1 0 245.15 255.95 17.47 o 349 2 -1 2 -8 0 245.15 255.95 17.47 o 349 1 -1 3 7 0 245.15 255.95 17.47 o 350 3 -1 -2 -8 0 245.14 299.88 12.71 o 350 2 -1 5 1 0 245.14 299.88 12.71 o 350 1 -1 -3 7 0 245.14 299.88 12.71 o 351 3 0 -5 1 0 164.85 119.38 15.80 o 351 2 0 2 -8 0 164.85 119.38 15.80 o 351 1 0 3 7 0 164.85 119.38 15.80 o 352 3 0 -2 -8 0 164.46 140.71 11.32 o 352 2 0 5 1 0 164.46 140.71 11.32 o 352 1 0 -3 7 0 164.46 140.71 11.32 o 353 3 1 -5 1 0 245.20 260.91 17.03 o 353 2 1 2 -8 0 245.20 260.91 17.03 o 353 1 1 3 7 0 245.20 260.91 17.03 o 354 3 1 -2 -8 0 245.18 275.73 17.46 o 354 2 1 5 1 0 245.18 275.73 17.46 o 354 1 1 -3 7 0 245.18 275.73 17.46 o 355 3 2 -5 1 0 110.37 118.14 14.13 o 355 2 2 2 -8 0 110.37 118.14 14.13 o 355 1 2 3 7 0 110.37 118.14 14.13 o 356 3 2 -2 -8 0 111.53 151.93 14.73 o 356 2 2 5 1 0 111.53 151.93 14.73 o 356 1 2 -3 7 0 111.53 151.93 14.73 o 357 1 -3 -4 7 0 86.26 107.80 13.95 o 358 1 -2 -4 7 0 11.84 -29.48 13.58 < 359 1 -1 4 7 0 5.71 14.21 15.35 < 360 1 -1 -4 7 0 5.71 15.84 10.52 < 361 1 1 4 7 0 9.04 35.35 14.49 < 362 1 1 -4 7 0 9.04 14.79 14.73 < 363 1 2 4 7 0 11.72 -14.83 13.02 < 364 1 2 -4 7 0 11.72 32.99 13.65 < 365 3 -3 -1 -11 0 43.48 60.78 12.97 o 365 2 -3 6 4 0 43.48 60.78 12.97 o 365 1 -3 -5 7 0 43.48 60.78 12.97 o 366 3 -2 -1 -11 0 48.15 46.11 14.02 o 366 2 -2 6 4 0 48.15 46.11 14.02 o 366 1 -2 -5 7 0 48.15 46.11 14.02 o 367 3 -1 -6 4 0 166.80 150.47 16.56 o 367 2 -1 1 -11 0 166.80 150.47 16.56 o 367 1 -1 5 7 0 166.80 150.47 16.56 o 368 3 -1 -1 -11 0 166.83 195.22 11.88 o 368 2 -1 6 4 0 166.83 195.22 11.88 o 368 1 -1 -5 7 0 166.83 195.22 11.88 o 369 3 0 -6 4 0 140.73 129.54 16.32 o 369 2 0 1 -11 0 140.73 129.54 16.32 o 369 1 0 5 7 0 140.73 129.54 16.32 o 370 3 0 -1 -11 0 140.31 125.43 11.53 o 370 2 0 6 4 0 140.31 125.43 11.53 o 370 1 0 -5 7 0 140.31 125.43 11.53 o 371 3 1 -6 4 0 166.77 165.56 16.11 o 371 2 1 1 -11 0 166.77 165.56 16.11 o 371 1 1 5 7 0 166.77 165.56 16.11 o 372 3 1 -1 -11 0 166.81 169.26 16.33 o 372 2 1 6 4 0 166.81 169.26 16.33 o 372 1 1 -5 7 0 166.81 169.26 16.33 o 373 3 2 -6 4 0 42.37 37.63 13.24 < 373 2 2 1 -11 0 42.37 37.63 13.24 < 373 1 2 5 7 0 42.37 37.63 13.24 < 374 3 2 -1 -11 0 43.01 56.63 13.60 o 374 2 2 6 4 0 43.01 56.63 13.60 o 374 1 2 -5 7 0 43.01 56.63 13.60 o 375 3 -2 -4 -4 0 108.03 116.43 14.12 o 375 2 -2 4 -4 0 108.03 116.43 14.12 o 375 1 -2 0 8 0 108.03 116.43 14.12 o 376 3 -1 -4 -4 0 269.44 250.26 11.80 o 376 2 -1 4 -4 0 269.44 250.26 11.80 o 376 1 -1 0 8 0 269.44 250.26 11.80 o 377 3 0 -4 -4 0 112.11 105.66 10.44 o 377 2 0 4 -4 0 112.11 105.66 10.44 o 377 1 0 0 8 0 112.11 105.66 10.44 o 378 3 1 -4 -4 0 269.39 295.26 16.86 o 378 2 1 4 -4 0 269.39 295.26 16.86 o 378 1 1 0 8 0 269.39 295.26 16.86 o 379 3 2 -4 -4 0 100.90 105.46 13.36 o 379 2 2 4 -4 0 100.90 105.46 13.36 o 379 1 2 0 8 0 100.90 105.46 13.36 o 380 1 -3 -1 8 0 18.74 31.25 12.21 < 381 1 -2 1 8 0 6.12 20.82 13.03 < 382 1 -2 -1 8 0 6.12 15.24 13.09 < 383 1 -1 1 8 0 55.07 60.72 10.20 o 384 1 -1 -1 8 0 55.07 84.70 10.30 o 385 1 1 1 8 0 63.93 91.57 14.41 o 386 1 1 -1 8 0 63.93 84.04 14.34 o 387 1 2 1 8 0 6.05 19.23 12.40 < 388 1 2 -1 8 0 6.05 21.36 12.54 < 389 3 -3 -3 -7 0 64.30 62.90 13.09 o 389 2 -3 5 -1 0 64.30 62.90 13.09 o 389 1 -3 -2 8 0 64.30 62.90 13.09 o 390 3 -2 -5 -1 0 110.07 113.34 15.02 o 390 2 -2 3 -7 0 110.07 113.34 15.02 o 390 1 -2 2 8 0 110.07 113.34 15.02 o 391 3 -2 -3 -7 0 111.20 88.71 14.34 o 391 2 -2 5 -1 0 111.20 88.71 14.34 o 391 1 -2 -2 8 0 111.20 88.71 14.34 o 392 3 -1 -5 -1 0 246.48 250.50 12.26 o 392 2 -1 3 -7 0 246.48 250.50 12.26 o 392 1 -1 2 8 0 246.48 250.50 12.26 o 393 3 -1 -3 -7 0 246.43 251.52 12.30 o 393 2 -1 5 -1 0 246.43 251.52 12.30 o 393 1 -1 -2 8 0 246.43 251.52 12.30 o 394 3 0 -5 -1 0 163.59 155.78 11.29 o 394 2 0 3 -7 0 163.59 155.78 11.29 o 394 1 0 2 8 0 163.59 155.78 11.29 o 395 3 0 -3 -7 0 163.11 183.80 11.62 o 395 2 0 5 -1 0 163.11 183.80 11.62 o 395 1 0 -2 8 0 163.11 183.80 11.62 o 396 3 1 -5 -1 0 246.38 236.44 16.67 o 396 2 1 3 -7 0 246.38 236.44 16.67 o 396 1 1 2 8 0 246.38 236.44 16.67 o 397 3 1 -3 -7 0 246.33 274.85 17.19 o 397 2 1 5 -1 0 246.33 274.85 17.19 o 397 1 1 -2 8 0 246.33 274.85 17.19 o 398 3 2 -5 -1 0 110.29 72.54 13.75 o 398 2 2 3 -7 0 110.29 72.54 13.75 o 398 1 2 2 8 0 110.29 72.54 13.75 o 399 3 2 -3 -7 0 111.34 147.90 14.46 o 399 2 2 5 -1 0 111.34 147.90 14.46 o 399 1 2 -2 8 0 111.34 147.90 14.46 o 400 1 -3 -3 8 0 15.69 15.07 12.76 < 401 1 -2 -3 8 0 5.27 50.60 14.39 o 402 1 -1 3 8 0 48.56 55.60 15.61 o 403 1 -1 -3 8 0 48.56 44.33 10.77 o 404 1 1 3 8 0 56.46 33.57 14.84 < 405 1 1 -3 8 0 56.46 78.98 15.26 o 406 1 2 3 8 0 5.21 14.56 13.36 < 407 1 2 -3 8 0 5.21 66.65 13.77 o 408 3 -3 -2 -10 0 49.32 74.34 13.40 o 408 2 -3 6 2 0 49.32 74.34 13.40 o 408 1 -3 -4 8 0 49.32 74.34 13.40 o 409 3 -2 -2 -10 0 68.04 61.01 14.52 o 409 2 -2 6 2 0 68.04 61.01 14.52 o 409 1 -2 -4 8 0 68.04 61.01 14.52 o 410 3 -1 -6 2 0 188.68 184.50 16.86 o 410 2 -1 2 -10 0 188.68 184.50 16.86 o 410 1 -1 4 8 0 188.68 184.50 16.86 o 411 3 -1 -2 -10 0 188.81 193.41 12.11 o 411 2 -1 6 2 0 188.81 193.41 12.11 o 411 1 -1 -4 8 0 188.81 193.41 12.11 o 412 3 0 -6 2 0 176.38 134.98 16.63 o 412 2 0 2 -10 0 176.38 134.98 16.63 o 412 1 0 4 8 0 176.38 134.98 16.63 o 413 3 0 -2 -10 0 175.80 163.98 11.92 o 413 2 0 6 2 0 175.80 163.98 11.92 o 413 1 0 -4 8 0 175.80 163.98 11.92 o 414 3 1 -6 2 0 188.48 186.14 16.44 o 414 2 1 2 -10 0 188.48 186.14 16.44 o 414 1 1 4 8 0 188.48 186.14 16.44 o 415 3 1 -2 -10 0 188.61 221.51 17.06 o 415 2 1 6 2 0 188.61 221.51 17.06 o 415 1 1 -4 8 0 188.61 221.51 17.06 o 416 3 2 -6 2 0 72.31 60.29 13.72 o 416 2 2 2 -10 0 72.31 60.29 13.72 o 416 1 2 4 8 0 72.31 60.29 13.72 o 417 3 2 -2 -10 0 73.36 118.69 14.63 o 417 2 2 6 2 0 73.36 118.69 14.63 o 417 1 2 -4 8 0 73.36 118.69 14.63 o 418 1 -2 -5 8 0 3.90 -6.49 13.05 < 419 1 -1 5 8 0 37.79 41.05 14.28 < 420 1 -1 -5 8 0 37.79 50.86 10.11 o 421 1 1 5 8 0 44.06 11.02 13.73 < 422 1 1 -5 8 0 44.06 22.68 13.98 < 423 1 2 5 8 0 3.86 28.62 12.25 < 424 1 2 -5 8 0 3.86 29.66 12.57 < 425 1 -3 0 9 0 7.23 22.74 12.74 < 426 1 -2 0 9 0 33.66 56.44 14.16 o 427 1 -1 0 9 0 4.75 19.86 10.31 < 428 1 1 0 9 0 6.74 -4.03 14.10 < 429 1 2 0 9 0 33.25 -18.95 12.78 < 430 3 -3 -5 -3 0 0.72 -20.58 12.38 < 430 2 -3 4 -6 0 0.72 -20.58 12.38 < 430 1 -3 1 9 0 0.72 -20.58 12.38 < 431 3 -3 -4 -6 0 0.72 16.14 12.55 < 431 2 -3 5 -3 0 0.72 16.14 12.55 < 431 1 -3 -1 9 0 0.72 16.14 12.55 < 432 3 -2 -5 -3 0 237.46 240.46 16.54 o 432 2 -2 4 -6 0 237.46 240.46 16.54 o 432 1 -2 1 9 0 237.46 240.46 16.54 o 433 3 -2 -4 -6 0 237.51 261.99 16.99 o 433 2 -2 5 -3 0 237.51 261.99 16.99 o 433 1 -2 -1 9 0 237.51 261.99 16.99 o 434 3 -1 -5 -3 0 2.76 18.40 10.38 < 434 2 -1 4 -6 0 2.76 18.40 10.38 < 434 1 -1 1 9 0 2.76 18.40 10.38 < 435 3 -1 -4 -6 0 2.75 31.43 10.30 o 435 2 -1 5 -3 0 2.75 31.43 10.30 o 435 1 -1 -1 9 0 2.75 31.43 10.30 o 436 3 0 -5 -3 0 365.53 336.80 13.60 o 436 2 0 4 -6 0 365.53 336.80 13.60 o 436 1 0 1 9 0 365.53 336.80 13.60 o 437 3 0 -4 -6 0 363.58 327.77 13.35 o 437 2 0 5 -3 0 363.58 327.77 13.35 o 437 1 0 -1 9 0 363.58 327.77 13.35 o 438 3 1 -5 -3 0 2.75 -8.04 14.02 < 438 2 1 4 -6 0 2.75 -8.04 14.02 < 438 1 1 1 9 0 2.75 -8.04 14.02 < 439 3 1 -4 -6 0 2.74 38.69 14.76 < 439 2 1 5 -3 0 2.74 38.69 14.76 < 439 1 1 -1 9 0 2.74 38.69 14.76 < 440 3 2 -5 -3 0 269.27 311.25 16.82 o 440 2 2 4 -6 0 269.27 311.25 16.82 o 440 1 2 1 9 0 269.27 311.25 16.82 o 441 3 2 -4 -6 0 269.48 251.62 16.20 o 441 2 2 5 -3 0 269.48 251.62 16.20 o 441 1 2 -1 9 0 269.48 251.62 16.20 o 442 1 -3 -2 9 0 6.80 17.10 12.73 < 443 1 -2 2 9 0 31.24 53.41 14.22 o 444 1 -2 -2 9 0 31.24 53.77 14.50 o 445 1 -1 2 9 0 4.52 47.27 10.59 o 446 1 -1 -2 9 0 4.52 42.96 10.65 o 447 1 1 2 9 0 6.41 19.03 14.58 < 448 1 1 -2 9 0 6.41 -24.39 14.28 < 449 1 2 2 9 0 30.85 29.36 13.25 < 450 1 2 -2 9 0 30.85 33.17 13.61 < 451 3 -3 -3 -9 0 0.74 -0.03 12.61 < 451 2 -3 6 0 0 0.74 -0.03 12.61 < 451 1 -3 -3 9 0 0.74 -0.03 12.61 < 452 3 -2 -3 -9 0 258.10 300.63 17.94 o 452 2 -2 6 0 0 258.10 300.63 17.94 o 452 1 -2 -3 9 0 258.10 300.63 17.94 o 453 3 -1 -6 0 0 2.85 19.77 15.07 < 453 2 -1 3 -9 0 2.85 19.77 15.07 < 453 1 -1 3 9 0 2.85 19.77 15.07 < 454 3 -1 -3 -9 0 2.82 4.74 10.40 < 454 2 -1 6 0 0 2.82 4.74 10.40 < 454 1 -1 -3 9 0 2.82 4.74 10.40 < 455 3 0 -6 0 0 337.05 234.70 17.96 o 455 2 0 3 -9 0 337.05 234.70 17.96 o 455 1 0 3 9 0 337.05 234.70 17.96 o 456 3 0 -3 -9 0 334.50 316.40 13.36 o 456 2 0 6 0 0 334.50 316.40 13.36 o 456 1 0 -3 9 0 334.50 316.40 13.36 o 457 3 1 -6 0 0 2.85 3.22 14.34 < 457 2 1 3 -9 0 2.85 3.22 14.34 < 457 1 1 3 9 0 2.85 3.22 14.34 < 458 3 1 -3 -9 0 2.82 18.72 14.59 < 458 2 1 6 0 0 2.82 18.72 14.59 < 458 1 1 -3 9 0 2.82 18.72 14.59 < 459 3 2 -6 0 0 259.87 267.51 16.19 o 459 2 2 3 -9 0 259.87 267.51 16.19 o 459 1 2 3 9 0 259.87 267.51 16.19 o 460 3 2 -3 -9 0 260.14 169.57 15.47 o 460 2 2 6 0 0 260.14 169.57 15.47 o 460 1 2 -3 9 0 260.14 169.57 15.47 o 461 1 -3 -4 9 0 5.66 9.69 12.27 < 462 1 -2 -4 9 0 24.95 5.29 13.36 < 463 1 -1 4 9 0 3.90 33.11 14.56 < 464 1 -1 -4 9 0 3.90 20.06 10.23 < 465 1 1 4 9 0 5.51 20.06 14.03 < 466 1 1 -4 9 0 5.51 32.40 14.07 < 467 1 2 4 9 0 24.64 37.74 12.86 < 468 1 2 -4 9 0 24.64 20.12 13.06 < 469 3 -3 -5 -5 0 53.51 45.79 13.19 o 469 2 -3 5 -5 0 53.51 45.79 13.19 o 469 1 -3 0 10 0 53.51 45.79 13.19 o 470 3 -2 -5 -5 0 32.16 69.28 14.72 o 470 2 -2 5 -5 0 32.16 69.28 14.72 o 470 1 -2 0 10 0 32.16 69.28 14.72 o 471 3 -1 -5 -5 0 205.70 233.04 12.45 o 471 2 -1 5 -5 0 205.70 233.04 12.45 o 471 1 -1 0 10 0 205.70 233.04 12.45 o 472 3 0 -5 -5 0 160.79 175.28 11.82 o 472 2 0 5 -5 0 160.79 175.28 11.82 o 472 1 0 0 10 0 160.79 175.28 11.82 o 473 3 1 -5 -5 0 205.89 194.00 16.70 o 473 2 1 5 -5 0 205.89 194.00 16.70 o 473 1 1 0 10 0 205.89 194.00 16.70 o 474 3 2 -5 -5 0 31.77 46.93 13.52 o 474 2 2 5 -5 0 31.77 46.93 13.52 o 474 1 2 0 10 0 31.77 46.93 13.52 o 475 1 -3 1 10 0 33.58 31.07 12.62 < 476 1 -3 -1 10 0 33.58 50.09 13.34 o 477 1 -2 1 10 0 10.91 14.78 14.11 < 478 1 -2 -1 10 0 10.91 36.38 14.23 < 479 1 -1 1 10 0 1.67 36.08 10.38 o 480 1 -1 -1 10 0 1.67 5.00 10.36 < 481 1 1 1 10 0 1.21 35.70 14.37 < 482 1 1 -1 10 0 1.21 15.64 14.29 < 483 1 2 1 10 0 10.76 -24.56 12.94 < 484 1 2 -1 10 0 10.76 -16.19 13.18 < 485 3 -3 -4 -8 0 48.58 57.96 13.07 o 485 2 -3 6 -2 0 48.58 57.96 13.07 o 485 1 -3 -2 10 0 48.58 57.96 13.07 o 486 3 -2 -6 -2 0 72.22 83.76 14.77 o 486 2 -2 4 -8 0 72.22 83.76 14.77 o 486 1 -2 2 10 0 72.22 83.76 14.77 o 487 3 -2 -4 -8 0 73.26 58.50 14.48 o 487 2 -2 6 -2 0 73.26 58.50 14.48 o 487 1 -2 -2 10 0 73.26 58.50 14.48 o 488 3 -1 -6 -2 0 186.60 186.16 12.01 o 488 2 -1 4 -8 0 186.60 186.16 12.01 o 488 1 -1 2 10 0 186.60 186.16 12.01 o 489 3 -1 -4 -8 0 186.63 209.64 12.22 o 489 2 -1 6 -2 0 186.63 209.64 12.22 o 489 1 -1 -2 10 0 186.63 209.64 12.22 o 490 3 0 -6 -2 0 180.76 145.50 11.59 o 490 2 0 4 -8 0 180.76 145.50 11.59 o 490 1 0 2 10 0 180.76 145.50 11.59 o 491 3 0 -4 -8 0 180.49 193.94 12.01 o 491 2 0 6 -2 0 180.49 193.94 12.01 o 491 1 0 -2 10 0 180.49 193.94 12.01 o 492 3 1 -6 -2 0 186.75 216.47 16.50 o 492 2 1 4 -8 0 186.75 216.47 16.50 o 492 1 1 2 10 0 186.75 216.47 16.50 o 493 3 1 -4 -8 0 186.78 172.94 16.17 o 493 2 1 6 -2 0 186.78 172.94 16.17 o 493 1 1 -2 10 0 186.78 172.94 16.17 o 494 3 2 -6 -2 0 67.13 85.82 13.67 o 494 2 2 4 -8 0 67.13 85.82 13.67 o 494 1 2 2 10 0 67.13 85.82 13.67 o 495 3 2 -4 -8 0 68.14 66.45 13.74 o 495 2 2 6 -2 0 68.14 66.45 13.74 o 495 1 2 -2 10 0 68.14 66.45 13.74 o 496 1 -3 -3 10 0 29.06 22.73 12.52 < 497 1 -2 -3 10 0 9.40 2.86 13.42 < 498 1 -1 3 10 0 1.39 14.16 14.35 < 499 1 -1 -3 10 0 1.39 5.29 10.20 < 500 1 1 3 10 0 0.99 3.24 13.69 < 501 1 1 -3 10 0 0.99 26.78 14.08 < 502 1 2 3 10 0 9.27 -6.12 12.27 < 503 1 2 -3 10 0 9.27 5.42 12.77 < 504 3 -1 -7 1 0 139.46 124.01 15.12 o 504 2 -1 3 -11 0 139.46 124.01 15.12 o 504 1 -1 4 10 0 139.46 124.01 15.12 o 505 3 -1 -3 -11 0 139.54 131.34 10.68 o 505 2 -1 7 1 0 139.54 131.34 10.68 o 505 1 -1 -4 10 0 139.54 131.34 10.68 o 506 3 0 -7 1 0 154.13 166.99 15.64 o 506 2 0 3 -11 0 154.13 166.99 15.64 o 506 1 0 4 10 0 154.13 166.99 15.64 o 507 3 0 -3 -11 0 153.81 125.06 10.74 o 507 2 0 7 1 0 153.81 125.06 10.74 o 507 1 0 -4 10 0 153.81 125.06 10.74 o 508 3 1 -7 1 0 139.51 87.50 14.20 o 508 2 1 3 -11 0 139.51 87.50 14.20 o 508 1 1 4 10 0 139.51 87.50 14.20 o 509 3 1 -3 -11 0 139.59 124.44 14.74 o 509 2 1 7 1 0 139.59 124.44 14.74 o 509 1 1 -4 10 0 139.59 124.44 14.74 o 510 1 -3 0 11 0 33.99 31.28 12.70 < 511 1 -2 0 11 0 2.92 -10.60 13.41 < 512 1 -1 0 11 0 4.81 17.56 10.33 < 513 1 1 0 11 0 4.47 25.74 14.31 < 514 1 2 0 11 0 2.88 38.64 12.75 o 515 3 -3 -6 -4 0 43.52 48.68 12.60 o 515 2 -3 5 -7 0 43.52 48.68 12.60 o 515 1 -3 1 11 0 43.52 48.68 12.60 o 516 3 -3 -5 -7 0 43.56 71.06 12.91 o 516 2 -3 6 -4 0 43.56 71.06 12.91 o 516 1 -3 -1 11 0 43.56 71.06 12.91 o 517 3 -2 -6 -4 0 42.31 45.16 14.21 o 517 2 -2 5 -7 0 42.31 45.16 14.21 o 517 1 -2 1 11 0 42.31 45.16 14.21 o 518 3 -2 -5 -7 0 42.95 37.81 14.05 < 518 2 -2 6 -4 0 42.95 37.81 14.05 < 518 1 -2 -1 11 0 42.95 37.81 14.05 < 519 3 -1 -6 -4 0 167.05 145.12 11.55 o 519 2 -1 5 -7 0 167.05 145.12 11.55 o 519 1 -1 1 11 0 167.05 145.12 11.55 o 520 3 -1 -5 -7 0 167.10 176.36 11.59 o 520 2 -1 6 -4 0 167.10 176.36 11.59 o 520 1 -1 -1 11 0 167.10 176.36 11.59 o 521 3 0 -6 -4 0 140.22 111.89 11.31 o 521 2 0 5 -7 0 140.22 111.89 11.31 o 521 1 0 1 11 0 140.22 111.89 11.31 o 522 3 0 -5 -7 0 139.75 144.97 11.55 o 522 2 0 6 -4 0 139.75 144.97 11.55 o 522 1 0 -1 11 0 139.75 144.97 11.55 o 523 3 1 -6 -4 0 167.02 172.57 15.88 o 523 2 1 5 -7 0 167.02 172.57 15.88 o 523 1 1 1 11 0 167.02 172.57 15.88 o 524 3 1 -5 -7 0 167.07 142.34 15.77 o 524 2 1 6 -4 0 167.07 142.34 15.77 o 524 1 1 -1 11 0 167.07 142.34 15.77 o 525 3 2 -6 -4 0 47.98 19.00 12.87 < 525 2 2 5 -7 0 47.98 19.00 12.87 < 525 1 2 1 11 0 47.98 19.00 12.87 < 526 3 2 -5 -7 0 48.51 66.15 13.34 o 526 2 2 6 -4 0 48.51 66.15 13.34 o 526 1 2 -1 11 0 48.51 66.15 13.34 o 527 1 -3 -2 11 0 31.56 32.57 12.20 < 528 1 -2 -2 11 0 2.71 40.53 13.67 < 529 1 -1 2 11 0 4.45 12.84 14.38 < 530 1 -1 -2 11 0 4.45 6.47 10.18 < 531 1 1 2 11 0 4.13 -13.28 13.60 < 532 1 1 -2 11 0 4.13 12.39 13.88 < 533 1 2 2 11 0 2.67 -3.82 12.13 < 534 1 2 -2 11 0 2.67 4.85 12.27 < 535 3 -1 -7 -1 0 140.47 86.81 14.57 o 535 2 -1 4 -10 0 140.47 86.81 14.57 o 535 1 -1 3 11 0 140.47 86.81 14.57 o 536 3 -1 -4 -10 0 140.64 134.71 10.66 o 536 2 -1 7 -1 0 140.64 134.71 10.66 o 536 1 -1 -3 11 0 140.64 134.71 10.66 o 537 3 0 -7 -1 0 150.88 104.86 14.81 o 537 2 0 4 -10 0 150.88 104.86 14.81 o 537 1 0 3 11 0 150.88 104.86 14.81 o 538 3 0 -4 -10 0 150.27 111.68 10.62 o 538 2 0 7 -1 0 150.27 111.68 10.62 o 538 1 0 -3 11 0 150.27 111.68 10.62 o 539 3 1 -7 -1 0 140.37 98.22 14.26 o 539 2 1 4 -10 0 140.37 98.22 14.26 o 539 1 1 3 11 0 140.37 98.22 14.26 o 540 3 1 -4 -10 0 140.54 112.47 14.49 o 540 2 1 7 -1 0 140.54 112.47 14.49 o 540 1 1 -3 11 0 140.54 112.47 14.49 o 541 3 -2 -6 -6 0 192.59 170.49 14.94 o 541 2 -2 6 -6 0 192.59 170.49 14.94 o 541 1 -2 0 12 0 192.59 170.49 14.94 o 542 3 -1 -6 -6 0 2.83 13.66 9.75 < 542 2 -1 6 -6 0 2.83 13.66 9.75 < 542 1 -1 0 12 0 2.83 13.66 9.75 < 543 3 0 -6 -6 0 139.60 113.86 10.72 o 543 2 0 6 -6 0 139.60 113.86 10.72 o 543 1 0 0 12 0 139.60 113.86 10.72 o 544 3 1 -6 -6 0 2.82 20.01 13.01 < 544 2 1 6 -6 0 2.82 20.01 13.01 < 544 1 1 0 12 0 2.82 20.01 13.01 < 545 1 -1 1 12 0 3.47 22.02 9.51 < 546 1 -1 -1 12 0 3.47 -10.56 9.41 < 547 1 1 1 12 0 4.71 22.74 13.04 < 548 1 1 -1 12 0 4.71 -2.63 12.84 < # For import please use the tool of Jana2020 program: # "Structure->New->from Jana2020 embedded in CIF" _Jana_m40_file ; commands maxsc 8 end 4 0 0 1 0 3.436180 0.000000 0.000000 0.000000 0.000000 0.000000 100000 0.326853 0.319886 00 0.000000 1.000000 1.000000 0.000000 0.000000 00000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 000000 0.005027 0.000000 0.000000 0.000000 0.000000 0.000000 000000 As1_1 1 2 1.000000 0.199200 0.250000 0.585700 000 0 0 0 0.034658 0.006095 0.009204 0.000000 0.000154 0.000000 0000000000 As1_2 1 2 1.000000 0.300800 0.750000 0.085700 000 0 0 0 0.034658 0.006095 0.009204 0.000000 0.000154 0.000000 0000000000 Cr1_1 2 2 2 1.000000 0.000000 0.250000 0.203400 000 0 0 0 0.054589 0.004371 0.008745 0.000000-0.007243 0.000000 0000000000 0.000000 0.000000 0.000000 0 000 -2.594985 0.553965-1.719398 0.476979 3.112827 0.283019 111111 Cr1_2 2 2 2 1.000000 0.500000 0.750000 0.703400 000 0 0 0 0.054589 0.004371 0.008745 0.000000-0.007243 0.000000 0000000000 0.000000 0.000000 0.000000 0 000 -0.043916-3.150549-0.263563 2.459484 0.131582-1.982626 111111 -------------------------- s.u. block -------------------------------------- 0.014165 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 As1_1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 As1_2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Cr1_1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.023460 0.034187 0.035280 0.043075 0.006085 0.063652 Cr1_2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.046713 0.005026 0.054877 0.024595 0.037032 0.030464 -------------------------- Saved points ------------------------------------ 0 -------------------------- Critical points --------------------------------- 0 -------------------------------------------------------------------------------- ; _Jana_m50_file ; Version Jana2020 title cell 5.6432 3.5862 6.2038 90 90 90 esdcell 0 0 0 0 0 0 ndim 4 ncomp 1 qi 0 0 0.353 qr 0 0 0 spgroup P21.1'(a0g)0s 4 22 lattice P symmetry x1 x2 x3 x4 m symmetry -x1 x2+1/2 -x3 -x4 m symmetry x1 x2 x3 x4+1/2 -m symmetry -x1 x2+1/2 -x3 -x4+1/2 -m unitsnumb 4 atlist As Cr magnetic 1 atom As atradius 1.21 color 116208087 atom Cr atmag Cr3+ atmagj j0 atradius 1.29 color 158 parentmat 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 twin 3 1.0000 0.0000 0.0000 0.0000 -0.5000 -1.4981 0.0000 0.5006 -0.5000 1.0000 0.0000 0.0000 0.0000 -0.5000 1.4981 0.0000 -0.5006 -0.5000 roundmethod 1 end ******************************************************************************* contour end contour dist end dist fourier end fourier refine cycles 1000 lsmethod 2 fsquare 0 autkeys 0 wilsonmod 0 damp 0.2 convlim 0.01 iext 1 itypex 1 idistr 1 radius 0.01 !restric * 13 restric As* 13 restric Cr* 13 fixed xyz * magmfix = 0.001 Cr1_1 Cr1_2 magmfix * 0.001 Cr1_1 Cr1_2 end refine mod2d end mod2d ; # CIFX: Changed following block name from global data_I_1 #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'As1 Cr1' _chemical_formula_weight 126.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_ssg_name 'P21.1'(\a0\g)0s' _exptl_special_details ;WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 -x1,x2+1/2,-x3,-x4,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 ; _cell_length_a 5.6432 _cell_length_b 3.5862 _cell_length_c 6.2038 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 125.5503 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.353261 1 0 0 0 1 0 0 0 1 2 0.326853 1 0 0 0 -0.5 -1.4981 0 0.5006 -0.5 3 0.319886 1 0 0 0 -0.5 1.4981 0 -0.5006 -0.5 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.353000 _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 10 _cell_special_details ? _exptl_crystal_density_diffrn 6.7145 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 40.86 _exptl_crystal_type_of_structure mod _exptl_absorpt_coefficient_mu 0.011 _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA #_exptl_special_details ? _diffrn_ambient_temperature 10 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type neutron #_diffrn_radiation_source ? _diffrn_radiation_wavelength 0.84 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_measurement_specimen_support ? _diffrn_reflns_number 682 _diffrn_reflns_theta_min 5.77 _diffrn_reflns_theta_max 55.77 _diffrn_reflns_theta_full 12.98 _diffrn_measured_fraction_theta_max 0.12 _diffrn_measured_fraction_theta_full 0.67 _diffrn_reflns_av_R_equivalents 0.0976 _diffrn_reflns_av_unetI/netI 0.1039 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_radiation_probe neutron #======================================================================= # 8. REFINEMENT DATA #_refine_special_details ? _reflns_number_total 548 _reflns_number_gt 338 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0906 _refine_ls_wR_factor_gt 0.0865 _refine_ls_R_factor_all 0.1592 _refine_ls_wR_factor_ref 0.0947 _refine_ls_goodness_of_fit_ref 2.2381 _refine_ls_goodness_of_fit_gt 2.6137 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 548 _refine_ls_number_parameters 13 _refine_ls_number_restraints 3 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo)+(0.01P)^2^+0.0000P] where P=Fo' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0096 _refine_ls_shift/su_mean 0.0030 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 50.27 _refine_ls_extinction_expression ? _refine_ls_abs_structure_details ; 0 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol # _atom_type_magn_oxidation_number _atom_type_scat_length_neutron _atom_type_scat_source # As . 6.580 International_Tables_Vol_C # Cr Cr3+ 3.635 International_Tables_Vol_C As 6.580 International_Tables_Vol_C Cr 3.635 International_Tables_Vol_C _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group As1_1 As 0.1992 0.25 0.5857 Uani 0.0167 2 1 d . . . As1_2 As 0.3008 0.75 0.0857 Uani 0.0167 2 1 d . . . Cr1_1 Cr 0 0.25 0.2034 Uani 0.0226 2 1 d . . . Cr1_2 Cr 0.5 0.75 0.7034 Uani 0.0226 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 As1_1 As 0.034658 0.006095 0.009204 0 0.000154 0 As1_2 As 0.034658 0.006095 0.009204 0 0.000154 0 Cr1_1 Cr 0.054589 0.004371 0.008745 0 -0.007243 0 Cr1_2 Cr 0.054589 0.004371 0.008745 0 -0.007243 0 _refine_special_details ;WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_2 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 0.48(4) -2.59(2) Cr1_1 y 1 3.113(6) 0.55(3) Cr1_1 z 1 0.28(6) -1.72(4) Cr1_2 x 1 2.46(2) -0.04(5) Cr1_2 y 1 0.13(4) -3.151(5) Cr1_2 z 1 -1.98(3) -0.26(5) ; #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag As1_1 Cr1_1 . . 2.6246 2.6246 2.6246 ? As1_1 Cr1_1 . 2_5465 2.4881 2.4881 2.4881 ? As1_1 Cr1_1 . 2_5565 2.4881 2.4881 2.4881 ? As1_1 Cr1_2 . 1_5455 2.5748 2.5748 2.5748 ? As1_1 Cr1_2 . . 2.5748 2.5748 2.5748 ? As1_1 Cr1_2 . 2_6465 2.4694 2.4694 2.4694 ? As1_2 Cr1_1 . . 2.5748 2.5748 2.5748 ? As1_2 Cr1_1 . 1_5655 2.5748 2.5748 2.5748 ? As1_2 Cr1_1 . 2_5555 2.4694 2.4694 2.4694 ? As1_2 Cr1_2 . 1_5545 2.6246 2.6246 2.6246 ? As1_2 Cr1_2 . 2_6465 2.4881 2.4881 2.4881 ? As1_2 Cr1_2 . 2_6565 2.4881 2.4881 2.4881 ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _twin_refln_datum_id _twin_refln_individual_id _twin_refln_index_h _twin_refln_index_k _twin_refln_index_l _twin_refln_index_m_1 _twin_refln_F_squared_calc _twin_refln_F_squared_meas _twin_refln_F_squared_sigma _twin_refln_include_status 1 1 2 1 0 -1 9.73 7.98 1.43 o 2 1 2 -1 0 -1 9.73 1.70 1.52 < 3 1 2 -1 0 0 71.82 57.93 3.44 o 4 1 2 1 0 1 11.17 7.19 1.44 o 5 1 2 -1 0 1 11.17 7.43 1.52 o 6 3 0 1 -3 0 1277.35 1237.13 16.37 o 6 2 0 1 3 0 1277.35 1237.13 16.37 o 6 1 0 -2 0 0 1277.35 1237.13 16.37 o 7 1 0 2 0 1 5.80 5.90 1.87 o 8 1 0 -2 0 1 5.80 6.89 1.90 o 9 1 2 2 0 -1 2.86 8.44 2.69 o 10 1 2 -2 0 -1 2.86 2.05 2.76 < 11 3 2 1 -3 0 87.67 86.06 6.38 o 11 2 2 1 3 0 87.67 86.06 6.38 o 11 1 2 -2 0 0 87.67 86.06 6.38 o 12 1 2 2 0 1 2.70 4.86 2.70 < 13 1 2 -2 0 1 2.70 4.73 2.77 < 14 1 2 -3 0 0 61.83 79.92 9.91 o 15 3 0 2 -6 0 671.98 728.96 24.11 o 15 2 0 2 6 0 671.98 728.96 24.11 o 15 1 0 -4 0 0 671.98 728.96 24.11 o 16 3 2 2 -6 0 211.62 260.21 14.54 o 16 2 2 2 6 0 211.62 260.21 14.54 o 16 1 2 -4 0 0 211.62 260.21 14.54 o 17 1 2 -5 0 0 45.84 21.34 13.78 < 18 3 0 3 -9 0 356.31 400.00 20.12 o 18 2 0 3 9 0 356.31 400.00 20.12 o 18 1 0 -6 0 0 356.31 400.00 20.12 o 19 3 2 3 -9 0 249.53 290.03 17.62 o 19 2 2 3 9 0 249.53 290.03 17.62 o 19 1 2 -6 0 0 249.53 290.03 17.62 o 20 1 -2 0 1 0 19.08 7.97 1.76 o 21 1 -2 0 1 1 5.58 -1.96 1.16 < 22 1 -1 0 1 0 2.98 4.48 1.80 < 23 1 -1 0 1 1 17.98 26.69 1.17 o 24 1 1 0 1 0 2.84 2.91 1.56 < 25 1 1 0 1 1 32.72 31.19 1.09 o 26 1 2 0 1 0 19.05 5.04 1.33 o 27 1 2 0 1 1 13.02 -2.70 0.99 < 28 1 -2 1 1 -1 11.32 17.38 1.61 o 29 1 -2 -1 1 -1 11.32 13.64 1.61 o 30 3 -2 0 -2 0 441.52 335.34 7.49 o 30 2 -2 1 1 0 441.52 335.34 7.49 o 30 1 -2 -1 1 0 441.52 335.34 7.49 o 31 1 -2 1 1 1 7.43 5.10 1.96 < 32 1 -2 -1 1 1 7.43 2.31 1.96 < 33 1 -1 1 1 -1 11.40 -5.13 1.35 < 34 1 -1 -1 1 -1 11.40 -1.09 1.42 < 35 3 -1 0 -2 0 434.92 346.20 7.81 o 35 2 -1 1 1 0 434.92 346.20 7.81 o 35 1 -1 -1 1 0 434.92 346.20 7.81 o 36 1 -1 1 1 1 15.83 4.95 1.19 o 37 1 -1 -1 1 1 15.83 7.12 1.76 o 38 1 0 1 1 -1 15.39 12.08 0.99 o 39 1 0 -1 1 -1 15.39 12.45 0.99 o 40 3 0 -1 1 0 0.18 6.73 3.30 < 40 2 0 0 -2 0 0.18 6.73 3.30 < 40 1 0 1 1 0 0.18 6.73 3.30 < 41 3 0 0 -2 0 0.18 7.86 2.36 o 41 2 0 1 1 0 0.18 7.86 2.36 o 41 1 0 -1 1 0 0.18 7.86 2.36 o 42 1 0 1 1 1 19.31 -0.08 1.40 < 43 1 0 -1 1 1 19.31 1.32 1.40 < 44 1 1 1 1 -1 9.87 -5.90 1.36 < 45 1 1 -1 1 -1 9.87 -4.62 1.35 < 46 3 1 -1 1 0 434.30 392.10 4.33 o 46 2 1 0 -2 0 434.30 392.10 4.33 o 46 1 1 1 1 0 434.30 392.10 4.33 o 47 3 1 0 -2 0 434.94 383.41 7.57 o 47 2 1 1 1 0 434.94 383.41 7.57 o 47 1 1 -1 1 0 434.94 383.41 7.57 o 48 1 1 1 1 1 12.49 8.60 1.69 o 49 1 1 -1 1 1 12.49 10.61 1.77 o 50 1 2 1 1 -1 9.94 8.01 1.53 o 51 1 2 -1 1 -1 9.94 11.39 1.62 o 52 3 2 0 -2 0 443.59 419.30 7.35 o 52 2 2 1 1 0 443.59 419.30 7.35 o 52 1 2 -1 1 0 443.59 419.30 7.35 o 53 1 2 1 1 1 4.74 2.89 1.80 < 54 1 2 -1 1 1 4.74 3.06 1.89 < 55 1 -2 2 1 -1 2.85 5.75 2.69 < 56 1 -2 -2 1 -1 2.85 -0.09 2.76 < 57 1 -2 -2 1 0 17.70 11.34 5.74 < 58 1 -1 2 1 -1 5.17 4.58 1.81 < 59 1 -1 -2 1 -1 5.17 6.11 2.60 < 60 1 -1 -2 1 0 2.68 7.73 6.04 < 61 1 1 2 1 -1 5.61 4.22 2.53 < 62 1 1 -2 1 -1 5.61 9.32 2.61 o 63 1 1 -2 1 0 2.55 8.09 5.84 < 64 1 2 2 1 -1 3.20 -0.64 2.70 < 65 1 2 -2 1 -1 3.20 2.96 2.77 < 66 1 2 -2 1 0 17.68 6.20 5.61 < 67 3 -2 1 -5 0 229.48 220.56 10.65 o 67 2 -2 2 4 0 229.48 220.56 10.65 o 67 1 -2 -3 1 0 229.48 220.56 10.65 o 68 3 -1 1 -5 0 359.69 408.81 16.93 o 68 2 -1 2 4 0 359.69 408.81 16.93 o 68 1 -1 -3 1 0 359.69 408.81 16.93 o 69 3 0 1 -5 0 44.30 71.19 6.90 o 69 2 0 2 4 0 44.30 71.19 6.90 o 69 1 0 -3 1 0 44.30 71.19 6.90 o 70 3 1 1 -5 0 359.73 387.20 16.91 o 70 2 1 2 4 0 359.73 387.20 16.91 o 70 1 1 -3 1 0 359.73 387.20 16.91 o 71 3 2 1 -5 0 238.70 246.07 10.98 o 71 2 2 2 4 0 238.70 246.07 10.98 o 71 1 2 -3 1 0 238.70 246.07 10.98 o 72 1 -2 -4 1 0 14.14 40.40 11.72 o 73 1 -1 -4 1 0 1.95 10.12 12.15 < 74 1 1 -4 1 0 1.85 13.80 12.20 < 75 1 2 -4 1 0 14.12 31.61 11.72 < 76 3 -2 2 -8 0 119.68 123.70 14.75 o 76 2 -2 3 7 0 119.68 123.70 14.75 o 76 1 -2 -5 1 0 119.68 123.70 14.75 o 77 3 -1 2 -8 0 246.84 302.44 17.81 o 77 2 -1 3 7 0 246.84 302.44 17.81 o 77 1 -1 -5 1 0 246.84 302.44 17.81 o 78 3 0 2 -8 0 157.45 185.77 11.73 o 78 2 0 3 7 0 157.45 185.77 11.73 o 78 1 0 -5 1 0 157.45 185.77 11.73 o 79 3 1 2 -8 0 246.90 308.52 18.04 o 79 2 1 3 7 0 246.90 308.52 18.04 o 79 1 1 -5 1 0 246.90 308.52 18.04 o 80 3 2 2 -8 0 119.93 109.60 14.74 o 80 2 2 3 7 0 119.93 109.60 14.74 o 80 1 2 -5 1 0 119.93 109.60 14.74 o 81 1 -2 -6 1 0 9.73 34.46 13.85 < 82 1 -1 -6 1 0 1.13 24.66 14.47 < 83 1 1 -6 1 0 1.06 -0.47 14.37 < 84 1 2 -6 1 0 9.71 41.83 13.81 o 85 3 -1 3 -11 0 141.35 117.79 15.06 o 85 2 -1 4 10 0 141.35 117.79 15.06 o 85 1 -1 -7 1 0 141.35 117.79 15.06 o 86 3 0 3 -11 0 146.31 161.98 11.25 o 86 2 0 4 10 0 146.31 161.98 11.25 o 86 1 0 -7 1 0 146.31 161.98 11.25 o 87 3 1 3 -11 0 141.41 143.11 15.25 o 87 2 1 4 10 0 141.41 143.11 15.25 o 87 1 1 -7 1 0 141.41 143.11 15.25 o 88 1 -2 0 2 -1 15.60 16.74 1.52 o 89 3 -2 -1 -1 0 443.66 376.94 7.77 o 89 2 -2 1 -1 0 443.66 376.94 7.77 o 89 1 -2 0 2 0 443.66 376.94 7.77 o 90 1 -2 0 2 1 5.70 -19.01 2.31 < 91 1 -1 0 2 -1 9.80 2.56 0.89 < 92 3 -1 -1 -1 0 434.77 384.92 5.50 o 92 2 -1 1 -1 0 434.77 384.92 5.50 o 92 1 -1 0 2 0 434.77 384.92 5.50 o 93 1 -1 0 2 1 22.19 -1.01 1.30 < 94 1 0 0 2 -1 30.10 28.45 0.99 o 95 3 0 -1 -1 0 0.18 -2.27 2.32 < 95 2 0 1 -1 0 0.18 -2.27 2.32 < 95 1 0 0 2 0 0.18 -2.27 2.32 < 96 1 0 0 2 1 19.06 25.53 1.44 o 97 1 1 0 2 -1 10.67 5.23 1.18 o 98 3 1 -1 -1 0 434.76 400.78 7.44 o 98 2 1 1 -1 0 434.76 400.78 7.44 o 98 1 1 0 2 0 434.76 400.78 7.44 o 99 1 1 0 2 1 20.15 4.06 1.85 < 100 1 2 0 2 -1 15.21 16.50 1.36 o 101 3 2 -1 -1 0 441.55 439.45 7.09 o 101 2 2 1 -1 0 441.55 439.45 7.09 o 101 1 2 0 2 0 441.55 439.45 7.09 o 102 1 2 0 2 1 3.72 0.27 1.90 < 103 1 -2 1 2 -1 9.82 21.41 2.41 o 104 1 -2 -1 2 -1 9.82 26.67 2.49 o 105 1 -2 1 2 0 15.56 23.47 5.28 o 106 1 -2 -1 2 0 15.56 23.65 5.10 o 107 1 -2 1 2 1 1.83 8.72 2.40 o 108 1 -2 -1 2 1 1.83 8.60 2.39 o 109 1 -1 1 2 -1 11.02 7.30 1.30 o 110 1 -1 -1 2 -1 11.02 7.45 1.85 o 111 1 -1 1 2 0 73.04 99.50 5.58 o 112 1 -1 -1 2 0 73.04 66.83 3.85 o 113 1 -1 1 2 1 8.17 7.21 2.52 < 114 1 -1 -1 2 1 8.17 8.21 1.86 o 115 1 1 1 2 -1 12.88 4.98 1.85 < 116 1 1 -1 2 -1 12.88 6.23 1.85 o 117 1 1 -1 2 0 75.52 67.85 5.18 o 118 1 1 -1 2 1 10.60 10.88 2.28 o 119 1 2 1 2 -1 11.40 -3.26 1.99 < 120 1 2 -1 2 -1 11.40 4.05 2.25 < 121 1 2 -1 2 0 15.52 37.16 4.77 o 122 1 2 -1 2 1 4.05 10.11 2.35 o 123 3 -2 0 -4 0 301.18 271.90 12.15 o 123 2 -2 2 2 0 301.18 271.90 12.15 o 123 1 -2 -2 2 0 301.18 271.90 12.15 o 124 3 -1 0 -4 0 395.69 384.84 13.10 o 124 2 -1 2 2 0 395.69 384.84 13.10 o 124 1 -1 -2 2 0 395.69 384.84 13.10 o 125 3 0 0 -4 0 21.39 23.64 4.83 o 125 2 0 2 2 0 21.39 23.64 4.83 o 125 1 0 -2 2 0 21.39 23.64 4.83 o 126 3 1 0 -4 0 395.64 403.86 13.02 o 126 2 1 2 2 0 395.64 403.86 13.02 o 126 1 1 -2 2 0 395.64 403.86 13.02 o 127 3 2 0 -4 0 311.85 330.20 12.52 o 127 2 2 2 2 0 311.85 330.20 12.52 o 127 1 2 -2 2 0 311.85 330.20 12.52 o 128 1 -2 -3 2 0 13.40 36.25 9.20 o 129 1 -1 -3 2 0 64.29 77.55 9.99 o 130 1 1 -3 2 0 66.50 64.97 9.83 o 131 1 2 -3 2 0 13.36 11.11 8.73 < 132 3 -2 1 -7 0 123.90 127.74 13.13 o 132 2 -2 3 5 0 123.90 127.74 13.13 o 132 1 -2 -4 2 0 123.90 127.74 13.13 o 133 3 -1 1 -7 0 299.74 340.61 16.73 o 133 2 -1 3 5 0 299.74 340.61 16.73 o 133 1 -1 -4 2 0 299.74 340.61 16.73 o 134 3 0 1 -7 0 119.15 136.71 9.96 o 134 2 0 3 5 0 119.15 136.71 9.96 o 134 1 0 -4 2 0 119.15 136.71 9.96 o 135 3 1 1 -7 0 299.60 333.44 16.53 o 135 2 1 3 5 0 299.60 333.44 16.53 o 135 1 1 -4 2 0 299.60 333.44 16.53 o 136 3 2 1 -7 0 134.93 133.53 13.07 o 136 2 2 3 5 0 134.93 133.53 13.07 o 136 1 2 -4 2 0 134.93 133.53 13.07 o 137 1 -2 -5 2 0 9.93 23.06 13.75 < 138 1 -1 -5 2 0 49.84 69.51 15.09 o 139 1 1 -5 2 0 51.59 88.30 14.99 o 140 1 2 -5 2 0 9.90 4.32 13.53 < 141 3 -2 2 -10 0 73.44 65.62 14.46 o 141 2 -2 4 8 0 73.44 65.62 14.46 o 141 1 -2 -6 2 0 73.44 65.62 14.46 o 142 3 -1 2 -10 0 189.40 209.37 17.18 o 142 2 -1 4 8 0 189.40 209.37 17.18 o 142 1 -1 -6 2 0 189.40 209.37 17.18 o 143 3 0 2 -10 0 171.02 167.26 12.08 o 143 2 0 4 8 0 171.02 167.26 12.08 o 143 1 0 -6 2 0 171.02 167.26 12.08 o 144 3 1 2 -10 0 189.22 215.57 17.30 o 144 2 1 4 8 0 189.22 215.57 17.30 o 144 1 1 -6 2 0 189.22 215.57 17.30 o 145 3 2 2 -10 0 79.06 102.10 14.79 o 145 2 2 4 8 0 79.06 102.10 14.79 o 145 1 2 -6 2 0 79.06 102.10 14.79 o 146 1 -2 0 3 -1 10.00 22.18 2.75 o 147 1 -2 0 3 0 67.22 49.84 5.24 o 148 1 -2 0 3 1 1.40 -1.69 2.65 < 149 1 -1 0 3 -1 11.16 -0.20 1.69 < 150 1 -1 0 3 0 33.89 29.44 3.96 o 151 1 -1 0 3 1 7.80 5.27 1.77 < 152 1 1 0 3 -1 10.19 15.04 2.11 o 153 1 1 0 3 0 37.50 38.73 5.28 o 154 1 1 0 3 1 8.47 9.14 2.46 o 155 1 2 0 3 -1 10.31 23.63 2.44 o 156 1 2 0 3 0 66.94 66.09 5.08 o 157 1 2 0 3 1 2.26 -2.90 2.54 < 158 1 -2 1 3 -1 4.17 -1.78 2.49 < 159 1 -2 -1 3 -1 4.17 4.52 2.57 < 160 3 -2 -2 0 0 89.99 71.00 6.19 o 160 2 -2 1 -3 0 89.99 71.00 6.19 o 160 1 -2 1 3 0 89.99 71.00 6.19 o 161 3 -2 -1 -3 0 89.87 74.66 6.29 o 161 2 -2 2 0 0 89.87 74.66 6.29 o 161 1 -2 -1 3 0 89.87 74.66 6.29 o 162 1 -1 1 3 -1 4.35 8.05 2.35 o 163 1 -1 -1 3 -1 4.35 4.47 1.66 < 164 3 -1 -2 0 0 0.73 -5.44 5.64 < 164 2 -1 1 -3 0 0.73 -5.44 5.64 < 164 1 -1 1 3 0 0.73 -5.44 5.64 < 165 3 -1 -1 -3 0 0.72 -1.06 4.03 < 165 2 -1 2 0 0 0.72 -1.06 4.03 < 165 1 -1 -1 3 0 0.72 -1.06 4.03 < 166 1 0 1 3 -1 9.23 9.16 2.64 o 167 1 0 -1 3 -1 9.23 8.05 1.87 o 168 3 0 -2 0 0 1297.25 1264.13 16.91 o 168 2 0 1 -3 0 1297.25 1264.13 16.91 o 168 1 0 1 3 0 1297.25 1264.13 16.91 o 169 3 0 -1 -3 0 1267.38 1225.26 11.61 o 169 2 0 2 0 0 1267.38 1225.26 11.61 o 169 1 0 -1 3 0 1267.38 1225.26 11.61 o 170 1 1 -1 3 -1 6.24 5.66 2.36 < 171 3 1 -1 -3 0 0.72 -3.17 5.48 < 171 2 1 2 0 0 0.72 -3.17 5.48 < 171 1 1 -1 3 0 0.72 -3.17 5.48 < 172 1 2 -1 3 -1 5.69 -1.00 2.53 < 173 3 2 -1 -3 0 89.39 92.68 5.99 o 173 2 2 2 0 0 89.39 92.68 5.99 o 173 1 2 -1 3 0 89.39 92.68 5.99 o 174 1 -2 -2 3 0 62.37 74.10 7.91 o 175 1 -1 2 3 0 32.14 48.02 7.77 o 176 1 -1 -2 3 0 32.14 37.10 5.44 o 177 1 1 -2 3 0 35.57 43.53 7.67 o 178 1 2 -2 3 0 62.11 71.83 7.67 o 179 3 -2 0 -6 0 179.27 210.89 11.82 o 179 2 -2 3 3 0 179.27 210.89 11.82 o 179 1 -2 -3 3 0 179.27 210.89 11.82 o 180 3 -1 0 -6 0 1.71 13.71 7.05 < 180 2 -1 3 3 0 1.71 13.71 7.05 < 180 1 -1 -3 3 0 1.71 13.71 7.05 < 181 3 0 0 -6 0 787.27 830.50 14.50 o 181 2 0 3 3 0 787.27 830.50 14.50 o 181 1 0 -3 3 0 787.27 830.50 14.50 o 182 3 1 0 -6 0 1.71 22.69 10.00 < 182 2 1 3 3 0 1.71 22.69 10.00 < 182 1 1 -3 3 0 1.71 22.69 10.00 < 183 3 2 0 -6 0 165.40 165.87 11.16 o 183 2 2 3 3 0 165.40 165.87 11.16 o 183 1 2 -3 3 0 165.40 165.87 11.16 o 184 1 -2 -4 3 0 49.83 67.11 12.95 o 185 1 -1 -4 3 0 27.42 39.31 13.32 < 186 1 1 -4 3 0 30.34 33.18 13.17 < 187 1 2 -4 3 0 49.62 35.30 12.58 < 188 3 -2 1 -9 0 259.08 330.45 18.20 o 188 2 -2 4 6 0 259.08 330.45 18.20 o 188 1 -2 -5 3 0 259.08 330.45 18.20 o 189 3 -1 1 -9 0 2.61 18.47 14.66 < 189 2 -1 4 6 0 2.61 18.47 14.66 < 189 1 -1 -5 3 0 2.61 18.47 14.66 < 190 3 0 1 -9 0 380.17 393.18 14.02 o 190 2 0 4 6 0 380.17 393.18 14.02 o 190 1 0 -5 3 0 380.17 393.18 14.02 o 191 3 1 1 -9 0 2.62 -14.70 14.32 < 191 2 1 4 6 0 2.62 -14.70 14.32 < 191 1 1 -5 3 0 2.62 -14.70 14.32 < 192 3 2 1 -9 0 228.95 292.47 17.25 o 192 2 2 4 6 0 228.95 292.47 17.25 o 192 1 2 -5 3 0 228.95 292.47 17.25 o 193 1 -2 -6 3 0 34.28 40.47 13.81 < 194 1 -1 -6 3 0 21.04 29.12 14.86 < 195 1 1 -6 3 0 23.28 24.90 14.82 < 196 1 2 -6 3 0 34.13 72.19 14.20 o 197 3 -2 -2 -2 0 309.02 301.63 12.72 o 197 2 -2 2 -2 0 309.02 301.63 12.72 o 197 1 -2 0 4 0 309.02 301.63 12.72 o 198 3 -1 -2 -2 0 395.03 369.93 9.14 o 198 2 -1 2 -2 0 395.03 369.93 9.14 o 198 1 -1 0 4 0 395.03 369.93 9.14 o 199 1 0 0 4 -1 6.98 4.62 2.64 < 200 3 0 -2 -2 0 23.53 29.26 4.74 o 200 2 0 2 -2 0 23.53 29.26 4.74 o 200 1 0 0 4 0 23.53 29.26 4.74 o 201 1 1 0 4 -1 5.56 6.01 2.63 < 202 3 1 -2 -2 0 395.06 381.87 12.82 o 202 2 1 2 -2 0 395.06 381.87 12.82 o 202 1 1 0 4 0 395.06 381.87 12.82 o 203 1 2 0 4 -1 4.38 2.55 2.82 < 204 3 2 -2 -2 0 298.99 339.63 12.14 o 204 2 2 2 -2 0 298.99 339.63 12.14 o 204 1 2 0 4 0 298.99 339.63 12.14 o 205 1 -2 1 4 0 18.77 8.76 6.81 < 206 1 -2 -1 4 0 18.77 6.58 6.95 < 207 1 -1 1 4 0 10.24 13.83 4.93 < 208 1 -1 -1 4 0 10.24 29.16 5.06 o 209 1 1 1 4 0 13.47 3.13 6.72 < 210 1 1 -1 4 0 13.47 26.59 7.09 o 211 1 2 1 4 0 18.67 7.29 6.30 < 212 1 2 -1 4 0 18.67 18.32 6.49 < 213 3 -2 -3 1 0 224.51 272.76 11.32 o 213 2 -2 1 -5 0 224.51 272.76 11.32 o 213 1 -2 2 4 0 224.51 272.76 11.32 o 214 3 -2 -1 -5 0 223.70 233.25 10.84 o 214 2 -2 3 1 0 223.70 233.25 10.84 o 214 1 -2 -2 4 0 223.70 233.25 10.84 o 215 3 -1 -3 1 0 358.69 382.75 13.26 o 215 2 -1 1 -5 0 358.69 382.75 13.26 o 215 1 -1 2 4 0 358.69 382.75 13.26 o 216 3 -1 -1 -5 0 358.74 394.15 10.62 o 216 2 -1 3 1 0 358.74 394.15 10.62 o 216 1 -1 -2 4 0 358.74 394.15 10.62 o 217 3 0 -3 1 0 46.27 58.01 9.47 o 217 2 0 1 -5 0 46.27 58.01 9.47 o 217 1 0 2 4 0 46.27 58.01 9.47 o 218 3 0 -1 -5 0 45.91 61.98 6.86 o 218 2 0 3 1 0 45.91 61.98 6.86 o 218 1 0 -2 4 0 45.91 61.98 6.86 o 219 3 1 -1 -5 0 358.77 397.05 16.68 o 219 2 1 3 1 0 358.77 397.05 16.68 o 219 1 1 -2 4 0 358.77 397.05 16.68 o 220 3 2 -1 -5 0 232.95 261.35 11.08 o 220 2 2 3 1 0 232.95 261.35 11.08 o 220 1 2 -2 4 0 232.95 261.35 11.08 o 221 1 -2 -3 4 0 16.16 13.90 10.29 < 222 1 -1 -3 4 0 9.65 25.22 7.55 o 223 1 1 -3 4 0 12.61 -3.07 10.35 < 224 1 2 -3 4 0 16.07 16.25 9.96 < 225 3 -2 0 -8 0 105.40 93.49 13.86 o 225 2 -2 4 4 0 105.40 93.49 13.86 o 225 1 -2 -4 4 0 105.40 93.49 13.86 o 226 3 -1 0 -8 0 269.16 267.37 12.04 o 226 2 -1 4 4 0 269.16 267.37 12.04 o 226 1 -1 -4 4 0 269.16 267.37 12.04 o 227 3 0 0 -8 0 106.59 131.93 10.92 o 227 2 0 4 4 0 106.59 131.93 10.92 o 227 1 0 -4 4 0 106.59 131.93 10.92 o 228 3 1 0 -8 0 269.16 286.89 17.20 o 228 2 1 4 4 0 269.16 286.89 17.20 o 228 1 1 -4 4 0 269.16 286.89 17.20 o 229 3 2 0 -8 0 113.00 155.28 14.22 o 229 2 2 4 4 0 113.00 155.28 14.22 o 229 1 2 -4 4 0 113.00 155.28 14.22 o 230 1 -2 -5 4 0 11.98 27.13 13.92 < 231 1 -1 -5 4 0 8.51 25.05 14.89 < 232 1 1 -5 4 0 11.00 45.90 15.07 o 233 1 2 -5 4 0 11.91 14.91 13.75 < 234 3 -2 1 -11 0 50.69 5.95 13.65 < 234 2 -2 5 7 0 50.69 5.95 13.65 < 234 1 -2 -6 4 0 50.69 5.95 13.65 < 235 3 -1 1 -11 0 167.57 191.62 16.78 o 235 2 -1 5 7 0 167.57 191.62 16.78 o 235 1 -1 -6 4 0 167.57 191.62 16.78 o 236 3 0 1 -11 0 135.74 148.93 11.66 o 236 2 0 5 7 0 135.74 148.93 11.66 o 236 1 0 -6 4 0 135.74 148.93 11.66 o 237 3 1 1 -11 0 167.55 150.56 16.35 o 237 2 1 5 7 0 167.55 150.56 16.35 o 237 1 1 -6 4 0 167.55 150.56 16.35 o 238 3 2 1 -11 0 45.96 70.92 13.98 o 238 2 2 5 7 0 45.96 70.92 13.98 o 238 1 2 -6 4 0 45.96 70.92 13.98 o 239 1 -2 0 5 0 10.94 17.28 8.35 < 240 1 -1 0 5 0 120.51 127.25 7.11 o 241 1 1 0 5 0 134.05 128.52 9.74 o 242 1 2 0 5 0 10.86 7.85 7.63 < 243 3 -2 -3 -1 0 230.44 265.59 11.23 o 243 2 -2 2 -4 0 230.44 265.59 11.23 o 243 1 -2 1 5 0 230.44 265.59 11.23 o 244 3 -2 -2 -4 0 229.85 197.18 10.56 o 244 2 -2 3 -1 0 229.85 197.18 10.56 o 244 1 -2 -1 5 0 229.85 197.18 10.56 o 245 3 -1 -3 -1 0 359.87 372.57 9.33 o 245 2 -1 2 -4 0 359.87 372.57 9.33 o 245 1 -1 1 5 0 359.87 372.57 9.33 o 246 3 -1 -2 -4 0 359.55 363.88 9.32 o 246 2 -1 3 -1 0 359.55 363.88 9.32 o 246 1 -1 -1 5 0 359.55 363.88 9.32 o 247 3 0 -3 -1 0 46.65 57.74 6.75 o 247 2 0 2 -4 0 46.65 57.74 6.75 o 247 1 0 1 5 0 46.65 57.74 6.75 o 248 3 0 -2 -4 0 46.35 70.73 6.94 o 248 2 0 3 -1 0 46.35 70.73 6.94 o 248 1 0 -1 5 0 46.35 70.73 6.94 o 249 3 1 -3 -1 0 359.80 374.42 16.46 o 249 2 1 2 -4 0 359.80 374.42 16.46 o 249 1 1 1 5 0 359.80 374.42 16.46 o 250 3 1 -2 -4 0 359.48 386.30 16.62 o 250 2 1 3 -1 0 359.48 386.30 16.62 o 250 1 1 -1 5 0 359.48 386.30 16.62 o 251 3 2 -3 -1 0 221.51 291.69 12.92 o 251 2 2 2 -4 0 221.51 291.69 12.92 o 251 1 2 1 5 0 221.51 291.69 12.92 o 252 3 2 -2 -4 0 221.00 310.41 13.71 o 252 2 2 3 -1 0 221.00 310.41 13.71 o 252 1 2 -1 5 0 221.00 310.41 13.71 o 253 1 -2 2 5 0 10.15 20.44 9.39 < 254 1 -2 -2 5 0 10.15 30.66 9.64 o 255 1 -1 2 5 0 113.38 96.74 10.93 o 256 1 -1 -2 5 0 113.38 119.17 7.99 o 257 1 1 -2 5 0 126.16 117.32 11.23 o 258 1 2 -2 5 0 10.08 8.50 9.22 < 259 3 -2 -1 -7 0 118.17 107.36 13.09 o 259 2 -2 4 2 0 118.17 107.36 13.09 o 259 1 -2 -3 5 0 118.17 107.36 13.09 o 260 3 -1 -1 -7 0 299.56 316.86 11.62 o 260 2 -1 4 2 0 299.56 316.86 11.62 o 260 1 -1 -3 5 0 299.56 316.86 11.62 o 261 3 0 -1 -7 0 120.87 111.74 9.84 o 261 2 0 4 2 0 120.87 111.74 9.84 o 261 1 0 -3 5 0 120.87 111.74 9.84 o 262 3 1 -1 -7 0 299.41 290.66 15.96 o 262 2 1 4 2 0 299.41 290.66 15.96 o 262 1 1 -3 5 0 299.41 290.66 15.96 o 263 3 2 -1 -7 0 128.73 154.01 13.38 o 263 2 2 4 2 0 128.73 154.01 13.38 o 263 1 2 -3 5 0 128.73 154.01 13.38 o 264 1 -2 -4 5 0 8.11 21.78 13.70 < 265 1 -1 -4 5 0 94.43 102.63 10.70 o 266 1 1 -4 5 0 105.19 52.80 14.79 o 267 1 2 -4 5 0 8.05 33.66 13.21 < 268 3 -2 0 -10 0 33.20 41.95 14.42 < 268 2 -2 5 5 0 33.20 41.95 14.42 < 268 1 -2 -5 5 0 33.20 41.95 14.42 < 269 3 -1 0 -10 0 208.55 256.64 12.65 o 269 2 -1 5 5 0 208.55 256.64 12.65 o 269 1 -1 -5 5 0 208.55 256.64 12.65 o 270 3 0 0 -10 0 151.52 183.56 12.18 o 270 2 0 5 5 0 151.52 183.56 12.18 o 270 1 0 -5 5 0 151.52 183.56 12.18 o 271 3 1 0 -10 0 208.31 240.17 17.60 o 271 2 1 5 5 0 208.31 240.17 17.60 o 271 1 1 -5 5 0 208.31 240.17 17.60 o 272 3 2 0 -10 0 33.74 61.87 14.17 o 272 2 2 5 5 0 33.74 61.87 14.17 o 272 1 2 -5 5 0 33.74 61.87 14.17 o 273 1 -3 -6 5 0 4.44 38.93 11.74 o 274 1 -2 -6 5 0 5.58 6.69 13.02 < 275 1 -1 -6 5 0 69.69 61.16 10.47 o 276 1 1 -6 5 0 77.78 45.52 14.56 o 277 1 2 -6 5 0 5.54 10.30 12.94 < 278 3 -2 -3 -3 0 171.85 161.76 11.19 o 278 2 -2 3 -3 0 171.85 161.76 11.19 o 278 1 -2 0 6 0 171.85 161.76 11.19 o 279 3 -1 -3 -3 0 1.79 27.53 7.06 o 279 2 -1 3 -3 0 1.79 27.53 7.06 o 279 1 -1 0 6 0 1.79 27.53 7.06 o 280 3 0 -3 -3 0 786.34 779.46 14.57 o 280 2 0 3 -3 0 786.34 779.46 14.57 o 280 1 0 0 6 0 786.34 779.46 14.57 o 281 3 1 -3 -3 0 1.79 -16.45 10.08 < 281 2 1 3 -3 0 1.79 -16.45 10.08 < 281 1 1 0 6 0 1.79 -16.45 10.08 < 282 3 2 -3 -3 0 185.52 207.09 11.30 o 282 2 2 3 -3 0 185.52 207.09 11.30 o 282 1 2 0 6 0 185.52 207.09 11.30 o 283 1 -2 1 6 0 50.93 47.33 9.92 o 284 1 -2 -1 6 0 50.93 48.71 10.08 o 285 1 -1 1 6 0 39.06 45.10 7.43 o 286 1 -1 -1 6 0 39.05 46.04 7.43 o 287 1 1 1 6 0 48.03 56.45 10.36 o 288 1 1 -1 6 0 48.03 85.62 10.53 o 289 1 2 1 6 0 50.51 51.05 9.40 o 290 1 2 -1 6 0 50.51 41.46 9.60 o 291 3 -2 -4 0 0 218.76 211.21 13.75 o 291 2 -2 2 -6 0 218.76 211.21 13.75 o 291 1 -2 2 6 0 218.76 211.21 13.75 o 292 3 -2 -2 -6 0 218.96 250.99 14.59 o 292 2 -2 4 0 0 218.96 250.99 14.59 o 292 1 -2 -2 6 0 218.96 250.99 14.59 o 293 3 -1 -4 0 0 2.13 -8.81 8.39 < 293 2 -1 2 -6 0 2.13 -8.81 8.39 < 293 1 -1 2 6 0 2.13 -8.81 8.39 < 294 3 -1 -2 -6 0 2.11 10.61 8.48 < 294 2 -1 4 0 0 2.11 10.61 8.48 < 294 1 -1 -2 6 0 2.11 10.61 8.48 < 295 3 0 -4 0 0 663.78 660.02 15.78 o 295 2 0 2 -6 0 663.78 660.02 15.78 o 295 1 0 2 6 0 663.78 660.02 15.78 o 296 3 0 -2 -6 0 648.97 672.71 15.57 o 296 2 0 4 0 0 648.97 672.71 15.57 o 296 1 0 -2 6 0 648.97 672.71 15.57 o 297 3 1 -4 0 0 2.13 8.44 11.70 < 297 2 1 2 -6 0 2.13 8.44 11.70 < 297 1 1 2 6 0 2.13 8.44 11.70 < 298 3 1 -2 -6 0 2.11 9.93 11.74 < 298 2 1 4 0 0 2.11 9.93 11.74 < 298 1 1 -2 6 0 2.11 9.93 11.74 < 299 3 2 -4 0 0 219.05 248.73 13.82 o 299 2 2 2 -6 0 219.05 248.73 13.82 o 299 1 2 2 6 0 219.05 248.73 13.82 o 300 3 2 -2 -6 0 219.25 229.44 13.86 o 300 2 2 4 0 0 219.25 229.44 13.86 o 300 1 2 -2 6 0 219.25 229.44 13.86 o 301 1 -2 -3 6 0 43.85 59.85 13.40 o 302 1 -1 -3 6 0 35.16 80.97 10.05 o 303 1 1 -3 6 0 43.24 20.94 13.68 < 304 1 2 3 6 0 43.49 26.93 12.59 < 305 1 2 -3 6 0 43.49 74.08 12.98 o 306 3 -2 -1 -9 0 263.72 336.14 18.02 o 306 2 -2 5 3 0 263.72 336.14 18.02 o 306 1 -2 -4 6 0 263.72 336.14 18.02 o 307 3 -1 -1 -9 0 2.66 15.37 10.37 < 307 2 -1 5 3 0 2.66 15.37 10.37 < 307 1 -1 -4 6 0 2.66 15.37 10.37 < 308 3 0 -1 -9 0 368.20 360.52 13.69 o 308 2 0 5 3 0 368.20 360.52 13.69 o 308 1 0 -4 6 0 368.20 360.52 13.69 o 309 3 1 -1 -9 0 2.67 31.77 14.58 < 309 2 1 5 3 0 2.67 31.77 14.58 < 309 1 1 -4 6 0 2.67 31.77 14.58 < 310 3 2 -1 -9 0 234.12 238.32 16.52 o 310 2 2 5 3 0 234.12 238.32 16.52 o 310 1 2 -4 6 0 234.12 238.32 16.52 o 311 1 -3 -5 6 0 20.43 23.66 12.73 < 312 1 -2 -5 6 0 32.51 34.62 14.25 < 313 1 -1 -5 6 0 28.50 12.40 10.48 < 314 1 1 -5 6 0 35.03 -23.98 14.61 < 315 1 2 -5 6 0 32.24 58.22 13.92 o 316 3 -2 0 -12 0 211.32 200.57 15.58 o 316 2 -2 6 6 0 211.32 200.57 15.58 o 316 1 -2 -6 6 0 211.32 200.57 15.58 o 317 3 -1 -6 6 0 2.74 -24.05 13.34 < 317 2 -1 0 -12 0 2.74 -24.05 13.34 < 317 1 -1 6 6 0 2.74 -24.05 13.34 < 318 3 -1 0 -12 0 2.72 23.06 9.78 < 318 2 -1 6 6 0 2.72 23.06 9.78 < 318 1 -1 -6 6 0 2.72 23.06 9.78 < 319 3 0 -6 6 0 143.81 145.60 15.70 o 319 2 0 0 -12 0 143.81 145.60 15.70 o 319 1 0 6 6 0 143.81 145.60 15.70 o 320 3 0 0 -12 0 144.19 153.15 11.18 o 320 2 0 6 6 0 144.19 153.15 11.18 o 320 1 0 -6 6 0 144.19 153.15 11.18 o 321 3 1 -6 6 0 2.75 -12.85 13.28 < 321 2 1 0 -12 0 2.75 -12.85 13.28 < 321 1 1 6 6 0 2.75 -12.85 13.28 < 322 3 1 0 -12 0 2.72 8.82 13.26 < 322 2 1 6 6 0 2.72 8.82 13.26 < 322 1 1 -6 6 0 2.72 8.82 13.26 < 323 3 2 -6 6 0 191.51 157.82 13.91 o 323 2 2 0 -12 0 191.51 157.82 13.91 o 323 1 2 6 6 0 191.51 157.82 13.91 o 324 3 2 0 -12 0 191.47 180.16 14.70 o 324 2 2 6 6 0 191.47 180.16 14.70 o 324 1 2 -6 6 0 191.47 180.16 14.70 o 325 1 -2 0 7 0 15.97 28.41 11.61 < 326 1 -1 0 7 0 6.41 15.67 8.75 < 327 1 1 0 7 0 10.37 -11.03 11.76 < 328 1 2 0 7 0 15.81 31.57 11.30 < 329 3 -2 -4 -2 0 126.88 135.54 13.22 o 329 2 -2 3 -5 0 126.88 135.54 13.22 o 329 1 -2 1 7 0 126.88 135.54 13.22 o 330 3 -2 -3 -5 0 127.50 133.56 13.23 o 330 2 -2 4 -2 0 127.50 133.56 13.23 o 330 1 -2 -1 7 0 127.50 133.56 13.23 o 331 3 -1 -4 -2 0 297.60 277.90 11.28 o 331 2 -1 3 -5 0 297.60 277.90 11.28 o 331 1 -1 1 7 0 297.60 277.90 11.28 o 332 3 -1 -3 -5 0 297.57 330.82 11.75 o 332 2 -1 4 -2 0 297.57 330.82 11.75 o 332 1 -1 -1 7 0 297.57 330.82 11.75 o 333 3 0 -4 -2 0 127.99 111.07 9.60 o 333 2 0 3 -5 0 127.99 111.07 9.60 o 333 1 0 1 7 0 127.99 111.07 9.60 o 334 3 0 -3 -5 0 127.83 103.27 9.67 o 334 2 0 4 -2 0 127.83 103.27 9.67 o 334 1 0 -1 7 0 127.83 103.27 9.67 o 335 3 1 -4 -2 0 297.70 291.62 15.64 o 335 2 1 3 -5 0 297.70 291.62 15.64 o 335 1 1 1 7 0 297.70 291.62 15.64 o 336 3 1 -3 -5 0 297.68 316.35 16.19 o 336 2 1 4 -2 0 297.68 316.35 16.19 o 336 1 1 -1 7 0 297.68 316.35 16.19 o 337 3 2 -4 -2 0 116.07 122.50 12.53 o 337 2 2 3 -5 0 116.07 122.50 12.53 o 337 1 2 1 7 0 116.07 122.50 12.53 o 338 3 2 -3 -5 0 116.72 137.02 12.80 o 338 2 2 4 -2 0 116.72 137.02 12.80 o 338 1 2 -1 7 0 116.72 137.02 12.80 o 339 1 -2 2 7 0 14.82 29.29 12.85 < 340 1 -2 -2 7 0 14.82 34.15 12.89 < 341 1 -1 2 7 0 6.23 0.16 9.29 < 342 1 -1 -2 7 0 6.23 26.12 9.45 < 343 1 1 2 7 0 10.03 43.77 13.28 o 344 1 1 -2 7 0 10.03 16.84 13.14 < 345 1 2 2 7 0 14.67 20.71 12.10 < 346 1 2 -2 7 0 14.67 13.39 12.20 < 347 3 -3 -2 -8 0 63.85 112.81 13.71 o 347 2 -3 5 1 0 63.85 112.81 13.71 o 347 1 -3 -3 7 0 63.85 112.81 13.71 o 348 3 -2 -2 -8 0 111.81 89.37 14.34 o 348 2 -2 5 1 0 111.81 89.37 14.34 o 348 1 -2 -3 7 0 111.81 89.37 14.34 o 349 3 -1 -5 1 0 245.15 255.95 17.47 o 349 2 -1 2 -8 0 245.15 255.95 17.47 o 349 1 -1 3 7 0 245.15 255.95 17.47 o 350 3 -1 -2 -8 0 245.14 299.88 12.71 o 350 2 -1 5 1 0 245.14 299.88 12.71 o 350 1 -1 -3 7 0 245.14 299.88 12.71 o 351 3 0 -5 1 0 164.85 119.38 15.80 o 351 2 0 2 -8 0 164.85 119.38 15.80 o 351 1 0 3 7 0 164.85 119.38 15.80 o 352 3 0 -2 -8 0 164.46 140.71 11.32 o 352 2 0 5 1 0 164.46 140.71 11.32 o 352 1 0 -3 7 0 164.46 140.71 11.32 o 353 3 1 -5 1 0 245.20 260.91 17.03 o 353 2 1 2 -8 0 245.20 260.91 17.03 o 353 1 1 3 7 0 245.20 260.91 17.03 o 354 3 1 -2 -8 0 245.18 275.73 17.46 o 354 2 1 5 1 0 245.18 275.73 17.46 o 354 1 1 -3 7 0 245.18 275.73 17.46 o 355 3 2 -5 1 0 110.37 118.14 14.13 o 355 2 2 2 -8 0 110.37 118.14 14.13 o 355 1 2 3 7 0 110.37 118.14 14.13 o 356 3 2 -2 -8 0 111.53 151.93 14.73 o 356 2 2 5 1 0 111.53 151.93 14.73 o 356 1 2 -3 7 0 111.53 151.93 14.73 o 357 1 -3 -4 7 0 86.26 107.80 13.95 o 358 1 -2 -4 7 0 11.84 -29.48 13.58 < 359 1 -1 4 7 0 5.71 14.21 15.35 < 360 1 -1 -4 7 0 5.71 15.84 10.52 < 361 1 1 4 7 0 9.04 35.35 14.49 < 362 1 1 -4 7 0 9.04 14.79 14.73 < 363 1 2 4 7 0 11.72 -14.83 13.02 < 364 1 2 -4 7 0 11.72 32.99 13.65 < 365 3 -3 -1 -11 0 43.48 60.78 12.97 o 365 2 -3 6 4 0 43.48 60.78 12.97 o 365 1 -3 -5 7 0 43.48 60.78 12.97 o 366 3 -2 -1 -11 0 48.15 46.11 14.02 o 366 2 -2 6 4 0 48.15 46.11 14.02 o 366 1 -2 -5 7 0 48.15 46.11 14.02 o 367 3 -1 -6 4 0 166.80 150.47 16.56 o 367 2 -1 1 -11 0 166.80 150.47 16.56 o 367 1 -1 5 7 0 166.80 150.47 16.56 o 368 3 -1 -1 -11 0 166.83 195.22 11.88 o 368 2 -1 6 4 0 166.83 195.22 11.88 o 368 1 -1 -5 7 0 166.83 195.22 11.88 o 369 3 0 -6 4 0 140.73 129.54 16.32 o 369 2 0 1 -11 0 140.73 129.54 16.32 o 369 1 0 5 7 0 140.73 129.54 16.32 o 370 3 0 -1 -11 0 140.31 125.43 11.53 o 370 2 0 6 4 0 140.31 125.43 11.53 o 370 1 0 -5 7 0 140.31 125.43 11.53 o 371 3 1 -6 4 0 166.77 165.56 16.11 o 371 2 1 1 -11 0 166.77 165.56 16.11 o 371 1 1 5 7 0 166.77 165.56 16.11 o 372 3 1 -1 -11 0 166.81 169.26 16.33 o 372 2 1 6 4 0 166.81 169.26 16.33 o 372 1 1 -5 7 0 166.81 169.26 16.33 o 373 3 2 -6 4 0 42.37 37.63 13.24 < 373 2 2 1 -11 0 42.37 37.63 13.24 < 373 1 2 5 7 0 42.37 37.63 13.24 < 374 3 2 -1 -11 0 43.01 56.63 13.60 o 374 2 2 6 4 0 43.01 56.63 13.60 o 374 1 2 -5 7 0 43.01 56.63 13.60 o 375 3 -2 -4 -4 0 108.03 116.43 14.12 o 375 2 -2 4 -4 0 108.03 116.43 14.12 o 375 1 -2 0 8 0 108.03 116.43 14.12 o 376 3 -1 -4 -4 0 269.44 250.26 11.80 o 376 2 -1 4 -4 0 269.44 250.26 11.80 o 376 1 -1 0 8 0 269.44 250.26 11.80 o 377 3 0 -4 -4 0 112.11 105.66 10.44 o 377 2 0 4 -4 0 112.11 105.66 10.44 o 377 1 0 0 8 0 112.11 105.66 10.44 o 378 3 1 -4 -4 0 269.39 295.26 16.86 o 378 2 1 4 -4 0 269.39 295.26 16.86 o 378 1 1 0 8 0 269.39 295.26 16.86 o 379 3 2 -4 -4 0 100.90 105.46 13.36 o 379 2 2 4 -4 0 100.90 105.46 13.36 o 379 1 2 0 8 0 100.90 105.46 13.36 o 380 1 -3 -1 8 0 18.74 31.25 12.21 < 381 1 -2 1 8 0 6.12 20.82 13.03 < 382 1 -2 -1 8 0 6.12 15.24 13.09 < 383 1 -1 1 8 0 55.07 60.72 10.20 o 384 1 -1 -1 8 0 55.07 84.70 10.30 o 385 1 1 1 8 0 63.93 91.57 14.41 o 386 1 1 -1 8 0 63.93 84.04 14.34 o 387 1 2 1 8 0 6.05 19.23 12.40 < 388 1 2 -1 8 0 6.05 21.36 12.54 < 389 3 -3 -3 -7 0 64.30 62.90 13.09 o 389 2 -3 5 -1 0 64.30 62.90 13.09 o 389 1 -3 -2 8 0 64.30 62.90 13.09 o 390 3 -2 -5 -1 0 110.07 113.34 15.02 o 390 2 -2 3 -7 0 110.07 113.34 15.02 o 390 1 -2 2 8 0 110.07 113.34 15.02 o 391 3 -2 -3 -7 0 111.20 88.71 14.34 o 391 2 -2 5 -1 0 111.20 88.71 14.34 o 391 1 -2 -2 8 0 111.20 88.71 14.34 o 392 3 -1 -5 -1 0 246.48 250.50 12.26 o 392 2 -1 3 -7 0 246.48 250.50 12.26 o 392 1 -1 2 8 0 246.48 250.50 12.26 o 393 3 -1 -3 -7 0 246.43 251.52 12.30 o 393 2 -1 5 -1 0 246.43 251.52 12.30 o 393 1 -1 -2 8 0 246.43 251.52 12.30 o 394 3 0 -5 -1 0 163.59 155.78 11.29 o 394 2 0 3 -7 0 163.59 155.78 11.29 o 394 1 0 2 8 0 163.59 155.78 11.29 o 395 3 0 -3 -7 0 163.11 183.80 11.62 o 395 2 0 5 -1 0 163.11 183.80 11.62 o 395 1 0 -2 8 0 163.11 183.80 11.62 o 396 3 1 -5 -1 0 246.38 236.44 16.67 o 396 2 1 3 -7 0 246.38 236.44 16.67 o 396 1 1 2 8 0 246.38 236.44 16.67 o 397 3 1 -3 -7 0 246.33 274.85 17.19 o 397 2 1 5 -1 0 246.33 274.85 17.19 o 397 1 1 -2 8 0 246.33 274.85 17.19 o 398 3 2 -5 -1 0 110.29 72.54 13.75 o 398 2 2 3 -7 0 110.29 72.54 13.75 o 398 1 2 2 8 0 110.29 72.54 13.75 o 399 3 2 -3 -7 0 111.34 147.90 14.46 o 399 2 2 5 -1 0 111.34 147.90 14.46 o 399 1 2 -2 8 0 111.34 147.90 14.46 o 400 1 -3 -3 8 0 15.69 15.07 12.76 < 401 1 -2 -3 8 0 5.27 50.60 14.39 o 402 1 -1 3 8 0 48.56 55.60 15.61 o 403 1 -1 -3 8 0 48.56 44.33 10.77 o 404 1 1 3 8 0 56.46 33.57 14.84 < 405 1 1 -3 8 0 56.46 78.98 15.26 o 406 1 2 3 8 0 5.21 14.56 13.36 < 407 1 2 -3 8 0 5.21 66.65 13.77 o 408 3 -3 -2 -10 0 49.32 74.34 13.40 o 408 2 -3 6 2 0 49.32 74.34 13.40 o 408 1 -3 -4 8 0 49.32 74.34 13.40 o 409 3 -2 -2 -10 0 68.04 61.01 14.52 o 409 2 -2 6 2 0 68.04 61.01 14.52 o 409 1 -2 -4 8 0 68.04 61.01 14.52 o 410 3 -1 -6 2 0 188.68 184.50 16.86 o 410 2 -1 2 -10 0 188.68 184.50 16.86 o 410 1 -1 4 8 0 188.68 184.50 16.86 o 411 3 -1 -2 -10 0 188.81 193.41 12.11 o 411 2 -1 6 2 0 188.81 193.41 12.11 o 411 1 -1 -4 8 0 188.81 193.41 12.11 o 412 3 0 -6 2 0 176.38 134.98 16.63 o 412 2 0 2 -10 0 176.38 134.98 16.63 o 412 1 0 4 8 0 176.38 134.98 16.63 o 413 3 0 -2 -10 0 175.80 163.98 11.92 o 413 2 0 6 2 0 175.80 163.98 11.92 o 413 1 0 -4 8 0 175.80 163.98 11.92 o 414 3 1 -6 2 0 188.48 186.14 16.44 o 414 2 1 2 -10 0 188.48 186.14 16.44 o 414 1 1 4 8 0 188.48 186.14 16.44 o 415 3 1 -2 -10 0 188.61 221.51 17.06 o 415 2 1 6 2 0 188.61 221.51 17.06 o 415 1 1 -4 8 0 188.61 221.51 17.06 o 416 3 2 -6 2 0 72.31 60.29 13.72 o 416 2 2 2 -10 0 72.31 60.29 13.72 o 416 1 2 4 8 0 72.31 60.29 13.72 o 417 3 2 -2 -10 0 73.36 118.69 14.63 o 417 2 2 6 2 0 73.36 118.69 14.63 o 417 1 2 -4 8 0 73.36 118.69 14.63 o 418 1 -2 -5 8 0 3.90 -6.49 13.05 < 419 1 -1 5 8 0 37.79 41.05 14.28 < 420 1 -1 -5 8 0 37.79 50.86 10.11 o 421 1 1 5 8 0 44.06 11.02 13.73 < 422 1 1 -5 8 0 44.06 22.68 13.98 < 423 1 2 5 8 0 3.86 28.62 12.25 < 424 1 2 -5 8 0 3.86 29.66 12.57 < 425 1 -3 0 9 0 7.23 22.74 12.74 < 426 1 -2 0 9 0 33.66 56.44 14.16 o 427 1 -1 0 9 0 4.75 19.86 10.31 < 428 1 1 0 9 0 6.74 -4.03 14.10 < 429 1 2 0 9 0 33.25 -18.95 12.78 < 430 3 -3 -5 -3 0 0.72 -20.58 12.38 < 430 2 -3 4 -6 0 0.72 -20.58 12.38 < 430 1 -3 1 9 0 0.72 -20.58 12.38 < 431 3 -3 -4 -6 0 0.72 16.14 12.55 < 431 2 -3 5 -3 0 0.72 16.14 12.55 < 431 1 -3 -1 9 0 0.72 16.14 12.55 < 432 3 -2 -5 -3 0 237.46 240.46 16.54 o 432 2 -2 4 -6 0 237.46 240.46 16.54 o 432 1 -2 1 9 0 237.46 240.46 16.54 o 433 3 -2 -4 -6 0 237.51 261.99 16.99 o 433 2 -2 5 -3 0 237.51 261.99 16.99 o 433 1 -2 -1 9 0 237.51 261.99 16.99 o 434 3 -1 -5 -3 0 2.76 18.40 10.38 < 434 2 -1 4 -6 0 2.76 18.40 10.38 < 434 1 -1 1 9 0 2.76 18.40 10.38 < 435 3 -1 -4 -6 0 2.75 31.43 10.30 o 435 2 -1 5 -3 0 2.75 31.43 10.30 o 435 1 -1 -1 9 0 2.75 31.43 10.30 o 436 3 0 -5 -3 0 365.53 336.80 13.60 o 436 2 0 4 -6 0 365.53 336.80 13.60 o 436 1 0 1 9 0 365.53 336.80 13.60 o 437 3 0 -4 -6 0 363.58 327.77 13.35 o 437 2 0 5 -3 0 363.58 327.77 13.35 o 437 1 0 -1 9 0 363.58 327.77 13.35 o 438 3 1 -5 -3 0 2.75 -8.04 14.02 < 438 2 1 4 -6 0 2.75 -8.04 14.02 < 438 1 1 1 9 0 2.75 -8.04 14.02 < 439 3 1 -4 -6 0 2.74 38.69 14.76 < 439 2 1 5 -3 0 2.74 38.69 14.76 < 439 1 1 -1 9 0 2.74 38.69 14.76 < 440 3 2 -5 -3 0 269.27 311.25 16.82 o 440 2 2 4 -6 0 269.27 311.25 16.82 o 440 1 2 1 9 0 269.27 311.25 16.82 o 441 3 2 -4 -6 0 269.48 251.62 16.20 o 441 2 2 5 -3 0 269.48 251.62 16.20 o 441 1 2 -1 9 0 269.48 251.62 16.20 o 442 1 -3 -2 9 0 6.80 17.10 12.73 < 443 1 -2 2 9 0 31.24 53.41 14.22 o 444 1 -2 -2 9 0 31.24 53.77 14.50 o 445 1 -1 2 9 0 4.52 47.27 10.59 o 446 1 -1 -2 9 0 4.52 42.96 10.65 o 447 1 1 2 9 0 6.41 19.03 14.58 < 448 1 1 -2 9 0 6.41 -24.39 14.28 < 449 1 2 2 9 0 30.85 29.36 13.25 < 450 1 2 -2 9 0 30.85 33.17 13.61 < 451 3 -3 -3 -9 0 0.74 -0.03 12.61 < 451 2 -3 6 0 0 0.74 -0.03 12.61 < 451 1 -3 -3 9 0 0.74 -0.03 12.61 < 452 3 -2 -3 -9 0 258.10 300.63 17.94 o 452 2 -2 6 0 0 258.10 300.63 17.94 o 452 1 -2 -3 9 0 258.10 300.63 17.94 o 453 3 -1 -6 0 0 2.85 19.77 15.07 < 453 2 -1 3 -9 0 2.85 19.77 15.07 < 453 1 -1 3 9 0 2.85 19.77 15.07 < 454 3 -1 -3 -9 0 2.82 4.74 10.40 < 454 2 -1 6 0 0 2.82 4.74 10.40 < 454 1 -1 -3 9 0 2.82 4.74 10.40 < 455 3 0 -6 0 0 337.05 234.70 17.96 o 455 2 0 3 -9 0 337.05 234.70 17.96 o 455 1 0 3 9 0 337.05 234.70 17.96 o 456 3 0 -3 -9 0 334.50 316.40 13.36 o 456 2 0 6 0 0 334.50 316.40 13.36 o 456 1 0 -3 9 0 334.50 316.40 13.36 o 457 3 1 -6 0 0 2.85 3.22 14.34 < 457 2 1 3 -9 0 2.85 3.22 14.34 < 457 1 1 3 9 0 2.85 3.22 14.34 < 458 3 1 -3 -9 0 2.82 18.72 14.59 < 458 2 1 6 0 0 2.82 18.72 14.59 < 458 1 1 -3 9 0 2.82 18.72 14.59 < 459 3 2 -6 0 0 259.87 267.51 16.19 o 459 2 2 3 -9 0 259.87 267.51 16.19 o 459 1 2 3 9 0 259.87 267.51 16.19 o 460 3 2 -3 -9 0 260.14 169.57 15.47 o 460 2 2 6 0 0 260.14 169.57 15.47 o 460 1 2 -3 9 0 260.14 169.57 15.47 o 461 1 -3 -4 9 0 5.66 9.69 12.27 < 462 1 -2 -4 9 0 24.95 5.29 13.36 < 463 1 -1 4 9 0 3.90 33.11 14.56 < 464 1 -1 -4 9 0 3.90 20.06 10.23 < 465 1 1 4 9 0 5.51 20.06 14.03 < 466 1 1 -4 9 0 5.51 32.40 14.07 < 467 1 2 4 9 0 24.64 37.74 12.86 < 468 1 2 -4 9 0 24.64 20.12 13.06 < 469 3 -3 -5 -5 0 53.51 45.79 13.19 o 469 2 -3 5 -5 0 53.51 45.79 13.19 o 469 1 -3 0 10 0 53.51 45.79 13.19 o 470 3 -2 -5 -5 0 32.16 69.28 14.72 o 470 2 -2 5 -5 0 32.16 69.28 14.72 o 470 1 -2 0 10 0 32.16 69.28 14.72 o 471 3 -1 -5 -5 0 205.70 233.04 12.45 o 471 2 -1 5 -5 0 205.70 233.04 12.45 o 471 1 -1 0 10 0 205.70 233.04 12.45 o 472 3 0 -5 -5 0 160.79 175.28 11.82 o 472 2 0 5 -5 0 160.79 175.28 11.82 o 472 1 0 0 10 0 160.79 175.28 11.82 o 473 3 1 -5 -5 0 205.89 194.00 16.70 o 473 2 1 5 -5 0 205.89 194.00 16.70 o 473 1 1 0 10 0 205.89 194.00 16.70 o 474 3 2 -5 -5 0 31.77 46.93 13.52 o 474 2 2 5 -5 0 31.77 46.93 13.52 o 474 1 2 0 10 0 31.77 46.93 13.52 o 475 1 -3 1 10 0 33.58 31.07 12.62 < 476 1 -3 -1 10 0 33.58 50.09 13.34 o 477 1 -2 1 10 0 10.91 14.78 14.11 < 478 1 -2 -1 10 0 10.91 36.38 14.23 < 479 1 -1 1 10 0 1.67 36.08 10.38 o 480 1 -1 -1 10 0 1.67 5.00 10.36 < 481 1 1 1 10 0 1.21 35.70 14.37 < 482 1 1 -1 10 0 1.21 15.64 14.29 < 483 1 2 1 10 0 10.76 -24.56 12.94 < 484 1 2 -1 10 0 10.76 -16.19 13.18 < 485 3 -3 -4 -8 0 48.58 57.96 13.07 o 485 2 -3 6 -2 0 48.58 57.96 13.07 o 485 1 -3 -2 10 0 48.58 57.96 13.07 o 486 3 -2 -6 -2 0 72.22 83.76 14.77 o 486 2 -2 4 -8 0 72.22 83.76 14.77 o 486 1 -2 2 10 0 72.22 83.76 14.77 o 487 3 -2 -4 -8 0 73.26 58.50 14.48 o 487 2 -2 6 -2 0 73.26 58.50 14.48 o 487 1 -2 -2 10 0 73.26 58.50 14.48 o 488 3 -1 -6 -2 0 186.60 186.16 12.01 o 488 2 -1 4 -8 0 186.60 186.16 12.01 o 488 1 -1 2 10 0 186.60 186.16 12.01 o 489 3 -1 -4 -8 0 186.63 209.64 12.22 o 489 2 -1 6 -2 0 186.63 209.64 12.22 o 489 1 -1 -2 10 0 186.63 209.64 12.22 o 490 3 0 -6 -2 0 180.76 145.50 11.59 o 490 2 0 4 -8 0 180.76 145.50 11.59 o 490 1 0 2 10 0 180.76 145.50 11.59 o 491 3 0 -4 -8 0 180.49 193.94 12.01 o 491 2 0 6 -2 0 180.49 193.94 12.01 o 491 1 0 -2 10 0 180.49 193.94 12.01 o 492 3 1 -6 -2 0 186.75 216.47 16.50 o 492 2 1 4 -8 0 186.75 216.47 16.50 o 492 1 1 2 10 0 186.75 216.47 16.50 o 493 3 1 -4 -8 0 186.78 172.94 16.17 o 493 2 1 6 -2 0 186.78 172.94 16.17 o 493 1 1 -2 10 0 186.78 172.94 16.17 o 494 3 2 -6 -2 0 67.13 85.82 13.67 o 494 2 2 4 -8 0 67.13 85.82 13.67 o 494 1 2 2 10 0 67.13 85.82 13.67 o 495 3 2 -4 -8 0 68.14 66.45 13.74 o 495 2 2 6 -2 0 68.14 66.45 13.74 o 495 1 2 -2 10 0 68.14 66.45 13.74 o 496 1 -3 -3 10 0 29.06 22.73 12.52 < 497 1 -2 -3 10 0 9.40 2.86 13.42 < 498 1 -1 3 10 0 1.39 14.16 14.35 < 499 1 -1 -3 10 0 1.39 5.29 10.20 < 500 1 1 3 10 0 0.99 3.24 13.69 < 501 1 1 -3 10 0 0.99 26.78 14.08 < 502 1 2 3 10 0 9.27 -6.12 12.27 < 503 1 2 -3 10 0 9.27 5.42 12.77 < 504 3 -1 -7 1 0 139.46 124.01 15.12 o 504 2 -1 3 -11 0 139.46 124.01 15.12 o 504 1 -1 4 10 0 139.46 124.01 15.12 o 505 3 -1 -3 -11 0 139.54 131.34 10.68 o 505 2 -1 7 1 0 139.54 131.34 10.68 o 505 1 -1 -4 10 0 139.54 131.34 10.68 o 506 3 0 -7 1 0 154.13 166.99 15.64 o 506 2 0 3 -11 0 154.13 166.99 15.64 o 506 1 0 4 10 0 154.13 166.99 15.64 o 507 3 0 -3 -11 0 153.81 125.06 10.74 o 507 2 0 7 1 0 153.81 125.06 10.74 o 507 1 0 -4 10 0 153.81 125.06 10.74 o 508 3 1 -7 1 0 139.51 87.50 14.20 o 508 2 1 3 -11 0 139.51 87.50 14.20 o 508 1 1 4 10 0 139.51 87.50 14.20 o 509 3 1 -3 -11 0 139.59 124.44 14.74 o 509 2 1 7 1 0 139.59 124.44 14.74 o 509 1 1 -4 10 0 139.59 124.44 14.74 o 510 1 -3 0 11 0 33.99 31.28 12.70 < 511 1 -2 0 11 0 2.92 -10.60 13.41 < 512 1 -1 0 11 0 4.81 17.56 10.33 < 513 1 1 0 11 0 4.47 25.74 14.31 < 514 1 2 0 11 0 2.88 38.64 12.75 o 515 3 -3 -6 -4 0 43.52 48.68 12.60 o 515 2 -3 5 -7 0 43.52 48.68 12.60 o 515 1 -3 1 11 0 43.52 48.68 12.60 o 516 3 -3 -5 -7 0 43.56 71.06 12.91 o 516 2 -3 6 -4 0 43.56 71.06 12.91 o 516 1 -3 -1 11 0 43.56 71.06 12.91 o 517 3 -2 -6 -4 0 42.31 45.16 14.21 o 517 2 -2 5 -7 0 42.31 45.16 14.21 o 517 1 -2 1 11 0 42.31 45.16 14.21 o 518 3 -2 -5 -7 0 42.95 37.81 14.05 < 518 2 -2 6 -4 0 42.95 37.81 14.05 < 518 1 -2 -1 11 0 42.95 37.81 14.05 < 519 3 -1 -6 -4 0 167.05 145.12 11.55 o 519 2 -1 5 -7 0 167.05 145.12 11.55 o 519 1 -1 1 11 0 167.05 145.12 11.55 o 520 3 -1 -5 -7 0 167.10 176.36 11.59 o 520 2 -1 6 -4 0 167.10 176.36 11.59 o 520 1 -1 -1 11 0 167.10 176.36 11.59 o 521 3 0 -6 -4 0 140.22 111.89 11.31 o 521 2 0 5 -7 0 140.22 111.89 11.31 o 521 1 0 1 11 0 140.22 111.89 11.31 o 522 3 0 -5 -7 0 139.75 144.97 11.55 o 522 2 0 6 -4 0 139.75 144.97 11.55 o 522 1 0 -1 11 0 139.75 144.97 11.55 o 523 3 1 -6 -4 0 167.02 172.57 15.88 o 523 2 1 5 -7 0 167.02 172.57 15.88 o 523 1 1 1 11 0 167.02 172.57 15.88 o 524 3 1 -5 -7 0 167.07 142.34 15.77 o 524 2 1 6 -4 0 167.07 142.34 15.77 o 524 1 1 -1 11 0 167.07 142.34 15.77 o 525 3 2 -6 -4 0 47.98 19.00 12.87 < 525 2 2 5 -7 0 47.98 19.00 12.87 < 525 1 2 1 11 0 47.98 19.00 12.87 < 526 3 2 -5 -7 0 48.51 66.15 13.34 o 526 2 2 6 -4 0 48.51 66.15 13.34 o 526 1 2 -1 11 0 48.51 66.15 13.34 o 527 1 -3 -2 11 0 31.56 32.57 12.20 < 528 1 -2 -2 11 0 2.71 40.53 13.67 < 529 1 -1 2 11 0 4.45 12.84 14.38 < 530 1 -1 -2 11 0 4.45 6.47 10.18 < 531 1 1 2 11 0 4.13 -13.28 13.60 < 532 1 1 -2 11 0 4.13 12.39 13.88 < 533 1 2 2 11 0 2.67 -3.82 12.13 < 534 1 2 -2 11 0 2.67 4.85 12.27 < 535 3 -1 -7 -1 0 140.47 86.81 14.57 o 535 2 -1 4 -10 0 140.47 86.81 14.57 o 535 1 -1 3 11 0 140.47 86.81 14.57 o 536 3 -1 -4 -10 0 140.64 134.71 10.66 o 536 2 -1 7 -1 0 140.64 134.71 10.66 o 536 1 -1 -3 11 0 140.64 134.71 10.66 o 537 3 0 -7 -1 0 150.88 104.86 14.81 o 537 2 0 4 -10 0 150.88 104.86 14.81 o 537 1 0 3 11 0 150.88 104.86 14.81 o 538 3 0 -4 -10 0 150.27 111.68 10.62 o 538 2 0 7 -1 0 150.27 111.68 10.62 o 538 1 0 -3 11 0 150.27 111.68 10.62 o 539 3 1 -7 -1 0 140.37 98.22 14.26 o 539 2 1 4 -10 0 140.37 98.22 14.26 o 539 1 1 3 11 0 140.37 98.22 14.26 o 540 3 1 -4 -10 0 140.54 112.47 14.49 o 540 2 1 7 -1 0 140.54 112.47 14.49 o 540 1 1 -3 11 0 140.54 112.47 14.49 o 541 3 -2 -6 -6 0 192.59 170.49 14.94 o 541 2 -2 6 -6 0 192.59 170.49 14.94 o 541 1 -2 0 12 0 192.59 170.49 14.94 o 542 3 -1 -6 -6 0 2.83 13.66 9.75 < 542 2 -1 6 -6 0 2.83 13.66 9.75 < 542 1 -1 0 12 0 2.83 13.66 9.75 < 543 3 0 -6 -6 0 139.60 113.86 10.72 o 543 2 0 6 -6 0 139.60 113.86 10.72 o 543 1 0 0 12 0 139.60 113.86 10.72 o 544 3 1 -6 -6 0 2.82 20.01 13.01 < 544 2 1 6 -6 0 2.82 20.01 13.01 < 544 1 1 0 12 0 2.82 20.01 13.01 < 545 1 -1 1 12 0 3.47 22.02 9.51 < 546 1 -1 -1 12 0 3.47 -10.56 9.41 < 547 1 1 1 12 0 4.71 22.74 13.04 < 548 1 1 -1 12 0 4.71 -2.63 12.84 < # For import please use the tool of Jana2020 program: # "Structure->New->from Jana2020 embedded in CIF" _Jana_m40_file ; commands maxsc 8 end 4 0 0 1 0 3.436180 0.000000 0.000000 0.000000 0.000000 0.000000 100000 0.326853 0.319886 00 0.000000 1.000000 1.000000 0.000000 0.000000 00000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 000000 0.005027 0.000000 0.000000 0.000000 0.000000 0.000000 000000 As1_1 1 2 1.000000 0.199200 0.250000 0.585700 000 0 0 0 0.034658 0.006095 0.009204 0.000000 0.000154 0.000000 0000000000 As1_2 1 2 1.000000 0.300800 0.750000 0.085700 000 0 0 0 0.034658 0.006095 0.009204 0.000000 0.000154 0.000000 0000000000 Cr1_1 2 2 2 1.000000 0.000000 0.250000 0.203400 000 0 0 0 0.054589 0.004371 0.008745 0.000000-0.007243 0.000000 0000000000 0.000000 0.000000 0.000000 0 000 -2.594985 0.553965-1.719398 0.476979 3.112827 0.283019 111111 Cr1_2 2 2 2 1.000000 0.500000 0.750000 0.703400 000 0 0 0 0.054589 0.004371 0.008745 0.000000-0.007243 0.000000 0000000000 0.000000 0.000000 0.000000 0 000 -0.043916-3.150549-0.263563 2.459484 0.131582-1.982626 111111 -------------------------- s.u. block -------------------------------------- 0.014165 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 As1_1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 As1_2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Cr1_1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.023460 0.034187 0.035280 0.043075 0.006085 0.063652 Cr1_2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.046713 0.005026 0.054877 0.024595 0.037032 0.030464 -------------------------- Saved points ------------------------------------ 0 -------------------------- Critical points --------------------------------- 0 -------------------------------------------------------------------------------- ; _Jana_m50_file ; Version Jana2020 title cell 5.6432 3.5862 6.2038 90 90 90 esdcell 0 0 0 0 0 0 ndim 4 ncomp 1 qi 0 0 0.353 qr 0 0 0 spgroup P21.1'(a0g)0s 4 22 lattice P symmetry x1 x2 x3 x4 m symmetry -x1 x2+1/2 -x3 -x4 m symmetry x1 x2 x3 x4+1/2 -m symmetry -x1 x2+1/2 -x3 -x4+1/2 -m unitsnumb 4 atlist As Cr magnetic 1 atom As atradius 1.21 color 116208087 atom Cr atmag Cr3+ atmagj j0 atradius 1.29 color 158 parentmat 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 twin 3 1.0000 0.0000 0.0000 0.0000 -0.5000 -1.4981 0.0000 0.5006 -0.5000 1.0000 0.0000 0.0000 0.0000 -0.5000 1.4981 0.0000 -0.5006 -0.5000 roundmethod 1 end ******************************************************************************* contour end contour dist end dist fourier end fourier refine cycles 1000 lsmethod 2 fsquare 0 autkeys 0 wilsonmod 0 damp 0.2 convlim 0.01 iext 1 itypex 1 idistr 1 radius 0.01 !restric * 13 restric As* 13 restric Cr* 13 fixed xyz * magmfix = 0.001 Cr1_1 Cr1_2 magmfix * 0.001 Cr1_1 Cr1_2 end refine mod2d end mod2d ; # CIFX: Changed following block name from I data_I_2 _chemical_formula_sum 'As1 Cr1' _space_group_crystal_system monoclinic _space_group_ssg_name 'P21.1'(0\b\g)0s' _exptl_special_details ;WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 x1+1/2,-x2+1/2,-x3+1/2,-x4,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 ; _cell_length_a 5.6432 _cell_length_b 3.5862 _cell_length_c 6.2038 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 125.5503 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.356906 1 0 0 0 1 0 0 0 1 2 0.392143 1 0 0 0 -0.5 -1.4981 0 0.5006 -0.5 3 0.250951 1 0 0 0 -0.5 1.4981 0 -0.5006 -0.5 _cell_modulation_dimension 1 _exptl_crystal_type_of_structure mod loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.353000 _cell_formula_units_Z 4 loop_ _atom_type_symbol # _atom_type_magn_oxidation_number _atom_type_scat_length_neutron _atom_type_scat_source # As . 6.580 International_Tables_Vol_C # Cr Cr3+ 3.635 International_Tables_Vol_C As 6.580 International_Tables_Vol_C Cr 3.635 International_Tables_Vol_C 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_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group As1_1 As 0.1992 0.25 0.5857 Uani 0.0186 2 1 d . . . As1_2 As -0.1992 -0.25 -0.5857 Uani 0.0186 2 1 d . . . Cr1_1 Cr 0 0.25 0.2034 Uani 0.0254 2 1 d . . . Cr1_2 Cr 0 -0.25 -0.2034 Uani 0.0254 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 As1_1 As 0.040303 0.006549 0.008969 0 0.009644 0 As1_2 As 0.040303 0.006549 0.008969 0 0.009644 0 Cr1_1 Cr 0.061837 0.004484 0.009863 0 -0.010865 0 Cr1_2 Cr 0.061837 0.004484 0.009863 0 -0.010865 0 _refine_special_details ;WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_2 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 3.106(19) 0.02(4) Cr1_1 y 1 0.04(4) 3.130(15) Cr1_1 z 1 0.51(11) -0.34(14) Cr1_2 x 1 -0.46(4) -2.938(18) Cr1_2 y 1 -1.55(4) 1.12(5) Cr1_2 z 1 -2.70(2) -0.14(4) ; # CIFX: Changed following block name from I data_I_3 _chemical_formula_sum 'As1 Cr1' _space_group_crystal_system triclinic _space_group_ssg_name 'P1.1'(\a\b\g)0s' _exptl_special_details ;WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 ; _cell_length_a 5.6432 _cell_length_b 3.5862 _cell_length_c 6.2038 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 125.5503 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.37(2) 1 0 0 0 1 0 0 0 1 2 0.386(18) 1 0 0 0 -0.5 -1.4981 0 0.5006 -0.5 3 0.248(17) 1 0 0 0 -0.5 1.4981 0 -0.5006 -0.5 _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.350000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 20 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 4 loop_ _atom_type_symbol # _atom_type_magn_oxidation_number _atom_type_scat_length_neutron _atom_type_scat_source # As . 6.580 International_Tables_Vol_C # Cr Cr3+ 3.635 International_Tables_Vol_C As 6.580 International_Tables_Vol_C Cr 3.635 International_Tables_Vol_C 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_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group As1_1 As 0.1992 0.25 0.5857 Uani 0.017 1 1 d . . . As1_2 As 0.3008 0.75 0.0857 Uani 0.017 1 1 d . . . As1_3 As -0.1992 -0.25 -0.5857 Uani 0.017 1 1 d . . . As1_4 As 0.6992 0.25 -0.0857 Uani 0.017 1 1 d . . . Cr1_1 Cr 0 0.25 0.2034 Uani 0.0234 1 1 d . . . Cr1_2 Cr 0.5 0.75 0.7034 Uani 0.0234 1 1 d . . . Cr1_3 Cr 0 -0.25 -0.2034 Uani 0.0234 1 1 d . . . Cr1_4 Cr 0.5 0.25 0.2966 Uani 0.0234 1 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 As1_1 As 0.035705 0.005943 0.009289 0 -0.001275 0 As1_2 As 0.035705 0.005943 0.009289 0 -0.001275 0 As1_3 As 0.035705 0.005943 0.009289 0 -0.001275 0 As1_4 As 0.035705 0.005943 0.009289 0 -0.001275 0 Cr1_1 Cr 0.056987 0.004153 0.008994 0 -0.001994 0 Cr1_2 Cr 0.056987 0.004153 0.008994 0 -0.001994 0 Cr1_3 Cr 0.056987 0.004153 0.008994 0 -0.001994 0 Cr1_4 Cr 0.056987 0.004153 0.008994 0 -0.001994 0 _refine_special_details ;WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_2 0 0 0 Cr1_3 0 0 0 Cr1_4 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 -2.8021(13) 0.6901(6) Cr1_1 y 1 0.6901(4) 2.8021(8) Cr1_1 z 1 0 0 Cr1_2 x 1 -2.8021(13) 0.6901(6) Cr1_2 y 1 0.6901(4) 2.8021(8) Cr1_2 z 1 0 0 Cr1_3 x 1 0 2.8859(9) Cr1_3 y 1 2.8859(6) 0 Cr1_3 z 1 0 0 Cr1_4 x 1 0 2.8859(9) Cr1_4 y 1 2.8859(6) 0 Cr1_4 z 1 0 0 ; # CIFX: Changed following block name from I data_I_4 _chemical_formula_sum 'As1 Cr1' _space_group_crystal_system triclinic _space_group_ssg_name 'P-1.1'(\a\b\g)0s' _exptl_special_details ;WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 -x1,-x2,-x3,-x4,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 ; _cell_length_a 5.6432 _cell_length_b 3.5862 _cell_length_c 6.2038 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 125.5503 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.353606 1 0 0 0 1 0 0 0 1 2 0.391044 1 0 0 0 -0.5 -1.4981 0 0.5006 -0.5 3 0.25535 1 0 0 0 -0.5 1.4981 0 -0.5006 -0.5 _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.353000 _cell_formula_units_Z 4 loop_ _atom_type_symbol # _atom_type_magn_oxidation_number _atom_type_scat_length_neutron _atom_type_scat_source # As . 6.580 International_Tables_Vol_C # Cr Cr3+ 3.635 International_Tables_Vol_C As 6.580 International_Tables_Vol_C Cr 3.635 International_Tables_Vol_C 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_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group As1_1 As 0.1992 0.25 0.5857 Uani 0.0167 2 1 d . . . As1_2 As 0.6992 0.25 -0.0857 Uani 0.0167 2 1 d . . . Cr1_1 Cr 0 0.25 0.2034 Uani 0.0235 2 1 d . . . Cr1_2 Cr 0.5 0.25 0.2966 Uani 0.0235 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 As1_1 As 0.034894 0.00601 0.009341 0 -0.000986 0 As1_2 As 0.034894 0.00601 0.009341 0 -0.000986 0 Cr1_1 Cr 0.057166 0.004101 0.009122 0 -0.003124 0 Cr1_2 Cr 0.057166 0.004101 0.009122 0 -0.003124 0 _refine_special_details ;WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_2 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 -0.18(7) 2.08(4) Cr1_1 y 1 3.167(11) 0.58(5) Cr1_1 z 1 0.61(6) -2.41(4) Cr1_2 x 1 3.233(10) -0.47(5) Cr1_2 y 1 0.48(5) 3.22(2) Cr1_2 z 1 0.1(2) -0.3(2) ; # CIFX: Changed following block name from I data_I_5 _chemical_formula_sum 'As1 Cr1' _space_group_crystal_system monoclinic _space_group_ssg_name 'P21/n.1'(0\b\g)0ss' _exptl_special_details ;WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2,+1 3 -x1,-x2,-x3,-x4,+1 4 -x1+1/2,x2+1/2,x3+1/2,x4+1/2,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 ; _cell_length_a 5.6432 _cell_length_b 3.5862 _cell_length_c 6.2038 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 125.5503 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.352165 1 0 0 0 1 0 0 0 1 2 0.395044 1 0 0 0 -0.5 -1.4981 0 0.5006 -0.5 3 0.252791 1 0 0 0 -0.5 1.4981 0 -0.5006 -0.5 _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.353000 _cell_formula_units_Z 4 loop_ _atom_type_symbol # _atom_type_magn_oxidation_number _atom_type_scat_length_neutron _atom_type_scat_source # As . 6.580 International_Tables_Vol_C # Cr Cr3+ 3.635 International_Tables_Vol_C As 6.580 International_Tables_Vol_C Cr 3.635 International_Tables_Vol_C 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_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group As1 As 0.1992 0.25 0.5857 Uani 0.0182 4 1 d . . . Cr1 Cr 0 0.25 0.2034 Uani 0.0256 4 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 As1 As 0.03902 0.006627 0.008822 0 0.009772 0 Cr1 Cr 0.062407 0.004413 0.009965 0 -0.010836 0 _refine_special_details ;WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1 x 1 0.59(4) 2.93(2) Cr1 y 1 2.45(3) -1.10(4) Cr1 z 1 1.92(4) 0.51(6) ; # CIFX: Changed following block name from I data_I_6 _chemical_formula_sum 'As1 Cr1' _space_group_crystal_system monoclinic _space_group_ssg_name 'Pa.1'(00\g)0s' _exptl_special_details ;WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 x1+1/2,x2,-x3+1/2,-x4,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 ; _cell_length_a 5.6432 _cell_length_b 3.5862 _cell_length_c 6.2038 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 125.5503 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.353739 1 0 0 0 1 0 0 0 1 2 0.326182 1 0 0 0 -0.5 -1.4981 0 0.5006 -0.5 3 0.320079 1 0 0 0 -0.5 1.4981 0 -0.5006 -0.5 _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.353000 _cell_formula_units_Z 4 loop_ _atom_type_symbol # _atom_type_magn_oxidation_number _atom_type_scat_length_neutron _atom_type_scat_source # As . 6.580 International_Tables_Vol_C # Cr Cr3+ 3.635 International_Tables_Vol_C As 6.580 International_Tables_Vol_C Cr 3.635 International_Tables_Vol_C 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_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group As1_1 As 0.1992 0.25 0.5857 Uani 0.0317 2 1 d . . . As1_2 As 0.3008 0.75 0.0857 Uani 0.0317 2 1 d . . . Cr1_1 Cr 0 0.25 0.2034 Uani 0.0333 2 1 d . . . Cr1_2 Cr 0.5 0.75 0.7034 Uani 0.0333 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 As1_1 As 0.076637 0.006181 0.012159 0 0.030087 0 As1_2 As 0.076637 0.006181 0.012159 0 0.030087 0 Cr1_1 Cr 0.082771 0.008038 0.009045 0 -0.02117 0 Cr1_2 Cr 0.082771 0.008038 0.009045 0 -0.02117 0 _refine_special_details ;WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_2 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 -1.75(4) 0.61(6) Cr1_1 y 1 1.10(3) 2.979(12) Cr1_1 z 1 2.41(3) -0.92(4) Cr1_2 x 1 -2.02(3) -0.71(5) Cr1_2 y 1 -2.34(3) 1.47(3) Cr1_2 z 1 -0.74(4) -2.73(2) ; # CIFX: Changed following block name from I data_I_7 _chemical_formula_sum 'As1 Cr1' _space_group_crystal_system monoclinic _space_group_ssg_name 'Pn.1'(0\b\g)ss' _exptl_special_details ;WARNING: the symmetry of the structure is described by a magnetic superspace group. The needed tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _space_group_symop_magn_ssg_operation.id _space_group_symop_magn_ssg_operation.algebraic 1 x1,x2,x3,x4,+1 2 -x1+1/2,x2+1/2,x3+1/2,x4+1/2,+1 loop_ _space_group_symop.magn_ssg_centering.id _space_group_symop.magn_ssg_centering.algebraic 1 x1,x2,x3,x4,+1 2 x1,x2,x3,x4+1/2,-1 ; _cell_length_a 5.6432 _cell_length_b 3.5862 _cell_length_c 6.2038 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 125.5503 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.357376 1 0 0 0 1 0 0 0 1 2 0.392963 1 0 0 0 -0.5 -1.4981 0 0.5006 -0.5 3 0.249661 1 0 0 0 -0.5 1.4981 0 -0.5006 -0.5 _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.353000 _cell_formula_units_Z 4 loop_ _atom_type_symbol # _atom_type_magn_oxidation_number _atom_type_scat_length_neutron _atom_type_scat_source # As . 6.580 International_Tables_Vol_C # Cr Cr3+ 3.635 International_Tables_Vol_C As 6.580 International_Tables_Vol_C Cr 3.635 International_Tables_Vol_C 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_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group As1_1 As 0.1992 0.25 0.5857 Uani 0.0181 2 1 d . . . As1_3 As -0.1992 -0.25 -0.5857 Uani 0.0181 2 1 d . . . Cr1_1 Cr 0 0.25 0.2034 Uani 0.0252 2 1 d . . . Cr1_3 Cr 0 -0.25 -0.2034 Uani 0.0252 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 As1_1 As 0.039192 0.006633 0.008528 0 0.01075 0 As1_3 As 0.039192 0.006633 0.008528 0 0.01075 0 Cr1_1 Cr 0.061419 0.00419 0.009876 0 -0.010557 0 Cr1_3 Cr 0.061419 0.00419 0.009876 0 -0.010557 0 _refine_special_details ;WARNING: the magnetic moments of the structure are described by tags belong to a CIF2.0 dictionary and can not be mixed with CIF1.0 data names. Therefore, they appear here as comments. However you can download the original CIF file and see (and download) the correct JSmol plot. loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Cr1_1 0 0 0 Cr1_3 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_moment_Fourier_atom_site_label _atom_site_moment_Fourier_axis _atom_site_moment_Fourier_wave_vector_seq_id _atom_site_moment_Fourier_param_cos _atom_site_moment_Fourier_param_sin Cr1_1 x 1 2.59(4) -1.45(6) Cr1_1 y 1 -1.65(6) 1.18(7) Cr1_1 z 1 1.86(4) 3.07(2) Cr1_3 x 1 -3.21(3) -0.17(6) Cr1_3 y 1 -0.52(6) 3.53(2) Cr1_3 z 1 -1.60(7) -0.81(9) ;