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#\#CIF_1.1 ################################################################################ # # # 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_I #======================================================================= _audit_creation_method 'Jana2006 Version : 13/05/2013' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_name_full 'Inorganic Chemistry' _journal_year 2014 _journal_volume 53 _journal_page_first 861 _journal_page_last 871 _journal_paper_doi https://dx.doi.org/10.1021/ic402930d #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name 'Mentree, O.' _publ_contact_author_address ;Universite Lille Nord de France UMR 8181 CNRS Unitee de Catalyse et de Chimie du Solide (UCCS USTL) F-59655 Villeneuve d'Ascq France ; _publ_contact_author_email Olivier.mentre@ensc-lille.fr #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ;Labile Degree of Disorder in Bismuth-Oxophosphate Compounds: Illustration through Three New Structural Types ; loop_ _publ_author_name _publ_author_address 'Aliev, A.' ;Universite Lille Nord de France UMR 8181 CNRS Unitee de Catalyse et de Chimie du Solide (UCCS USTL) F-59655 Villeneuve d'Ascq France ; 'Endara, D.' ;Universite Lille Nord de France UMR 8181 CNRS Unitee de Catalyse et de Chimie du Solide (UCCS USTL) F-59655 Villeneuve d'Ascq France ; 'Huve, M.' ;Universite Lille Nord de France UMR 8181 CNRS Unitee de Catalyse et de Chimie du Solide (UCCS USTL) F-59655 Villeneuve d'Ascq France ; 'Colmont, M.' ;Universite Lille Nord de France UMR 8181 CNRS Unitee de Catalyse et de Chimie du Solide (UCCS USTL) F-59655 Villeneuve d'Ascq France ; 'Roussel, 'P.' ;Universite Lille Nord de France UMR 8181 CNRS Unitee de Catalyse et de Chimie du Solide (UCCS USTL) F-59655 Villeneuve d'Ascq France ; 'Delevoye, L.' ;Universite Lille Nord de France UMR 8181 CNRS Unitee de Catalyse et de Chimie du Solide (UCCS USTL) F-59655 Villeneuve d'Ascq France ; 'Tran, T.T.' ;Department of Chemistry University of Houston Houston Texas 77204-5003 United States ; 'Halasyamani, P.S.' ;Department of Chemistry University of Houston Houston Texas 77204-5003 United States Department of Chemistry Aalto University Kemistintie 1 FI-02150 Espoo Finland ; 'Mentree, O.' ;Universite Lille Nord de France UMR 8181 CNRS Unitee de Catalyse et de Chimie du Solide (UCCS USTL) F-59655 Villeneuve d'Ascq France ; #======================================================================= # 4. TEXT _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. ; #======================================================================= # 5. CHEMICAL DATA _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Bi14.957 Cd5.795 O48 P8' _chemical_formula_weight 4792.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system tetragonal _space_group_ssg_name 'I4/m(00\g)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,x4 3 -x2,x1,x3,x4+1/2 4 x2,-x1,x3,x4+1/2 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3,-x4 7 x2,-x1,-x3,-x4+1/2 8 -x2,x1,-x3,-x4+1/2 9 x1+1/2,x2+1/2,x3+1/2,x4 10 -x1+1/2,-x2+1/2,x3+1/2,x4 11 -x2+1/2,x1+1/2,x3+1/2,x4+1/2 12 x2+1/2,-x1+1/2,x3+1/2,x4+1/2 13 -x1+1/2,-x2+1/2,-x3+1/2,-x4 14 x1+1/2,x2+1/2,-x3+1/2,-x4 15 x2+1/2,-x1+1/2,-x3+1/2,-x4+1/2 16 -x2+1/2,x1+1/2,-x3+1/2,-x4+1/2 _cell_length_a 13.7595(6) _cell_length_b 13.7595(6) _cell_length_c 5.6879(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1076.85(9) _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 0.3984(2) _cell_formula_units_Z 1 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 0 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 7.3883 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 2024 _exptl_absorpt_coefficient_mu 65.143 _exptl_crystal_description 'transparent' _exptl_crystal_size_max 0.094 _exptl_crystal_size_mid 0.042 _exptl_crystal_size_min 0.040 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colorless' _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details 'Bruker' _exptl_absorpt_correction_T_min 0.2457 _exptl_absorpt_correction_T_max 0.7474 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 0 _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_measurement_specimen_support ? _diffrn_reflns_number 30811 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_full 27.5 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0937 _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 3149 _reflns_number_gt 893 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0512 _refine_ls_wR_factor_gt 0.0667 _refine_ls_R_factor_all 0.1768 _refine_ls_wR_factor_ref 0.0743 _refine_ls_goodness_of_fit_ref 1.65 _refine_ls_goodness_of_fit_gt 2.88 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 3149 _refine_ls_number_parameters 88 _refine_ls_number_restraints 3 _refine_ls_number_constraints 10 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0122 _refine_ls_shift/su_mean 0.0021 _refine_diff_density_max 9.96 _refine_diff_density_min -6.82 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 4.9(3) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi -4.1077 10.2566 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cd -0.8075 1.2024 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _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 Bi1 Bi 0.05982(4) -0.17609(4) 0 Uani 0.02092(19) 8 1 d . . . Bi2 Bi 0 0 -0.5 Uani 0.0282(3) 2 1 d . . . Bi3 Bi 0.2558(4) -0.3928(5) 0 Uani 0.0198(5) 8 0.512(5) d . . . Cd3 Cd 0.2703(9) -0.3833(11) 0 Uani 0.0198(5) 8 0.488(5) d . . . Bia Bi 0 -0.5 0 Uani 0.0813(17) 4 1 d . . . Cdb Cd 0 -0.5 0.25 Uani 0.0813(17) 4 1 d . . . O1 O 0.1278(5) -0.0645(5) 0.2296(11) Uani 0.029(3) 16 1 d . . . P P 0.1658(5) -0.6304(5) 0 Uani 0.078(3) 8 1 d . . . Op1 O 0.2434(9) -0.5552(9) 0 Uiso 0.0941 8 1 d . . . Op2 O 0.1047(8) -0.6275(10) -0.2149(15) Uiso 0.0941 16 1 d . . . Op3 O 0.2126(11) -0.7270(8) 0 Uiso 0.0941 8 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 Bi1 Bi 0.0281(4) 0.0153(3) 0.0194(3) 0.0042(2) 0 0 Bi2 Bi 0.0288(4) 0.0288(4) 0.0271(6) 0 0 0 Bi3 Bi 0.0182(11) 0.0225(9) 0.0188(5) 0.0039(7) 0 0 Cd3 Cd 0.0182(11) 0.0225(9) 0.0188(5) 0.0039(7) 0 0 Bia Bi 0.0392(14) 0.025(2) 0.179(4) 0.0047(12) 0 0 Cdb Cd 0.0392(14) 0.025(2) 0.179(4) 0.0047(12) 0 0 O1 O 0.022(4) 0.027(4) 0.037(5) -0.005(3) 0.012(3) 0.000(3) P P 0.088(5) 0.067(4) 0.080(5) -0.057(4) 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute Bi3 0.512(5) Cd3 0.488(5) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Bi3o1 Bi3 1 Cd3o1 Cd3 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Bi3o1 -0.382(4) 0 Cd3o1 0.382(4) 0 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Bi1x1 Bi1 x 1 Bi1y1 Bi1 y 1 Bi1z1 Bi1 z 1 Bi2x1 Bi2 x 1 Bi2y1 Bi2 y 1 Bi2z1 Bi2 z 1 Bi3x1 Bi3 x 1 Bi3y1 Bi3 y 1 Bi3z1 Bi3 z 1 Cd3x1 Cd3 x 1 Cd3y1 Cd3 y 1 Cd3z1 Cd3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 Px1 P x 1 Py1 P y 1 Pz1 P z 1 Op1x1 Op1 x 1 Op1y1 Op1 y 1 Op1z1 Op1 z 1 Op2x1 Op2 x 1 Op2y1 Op2 y 1 Op2z1 Op2 z 1 Op3x1 Op3 x 1 Op3y1 Op3 y 1 Op3z1 Op3 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Bi1x1 0.00095(7) 0 Bi1y1 -0.00010(6) 0 Bi1z1 0 0.00512(17) Bi2x1 0 0 Bi2y1 0 0 Bi2z1 0 0 Bi3x1 0.0047(4) 0 Bi3y1 -0.0001(5) 0 Bi3z1 0 0.0091(5) Cd3x1 0.0011(10) 0 Cd3y1 0.0003(11) 0 Cd3z1 0 -0.0098(11) O1x1 -0.0060(8) 0.0066(7) O1y1 0.0046(8) -0.0029(8) O1z1 -0.0081(18) 0.002(2) Px1 0.0114(8) 0 Py1 -0.0036(8) 0 Pz1 0 0.0448(18) Op1x1 0.0002(12) 0 Op1y1 0.0078(12) 0 Op1z1 0 0.018(4) Op2x1 -0.0044(10) -0.0127(11) Op2y1 -0.0014(13) -0.0067(12) Op2z1 0.047(2) 0.051(2) Op3x1 0.0142(17) 0 Op3y1 -0.0021(11) 0 Op3z1 0 0.112(4) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w Bia 0 0 -0.029(11) 0 0.215(7) Cdb 0 0 -0.102(7) 0.75 0.472(12) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Bi1U111 Bi1 U11 1 Bi1U221 Bi1 U22 1 Bi1U331 Bi1 U33 1 Bi1U121 Bi1 U12 1 Bi1U131 Bi1 U13 1 Bi1U231 Bi1 U23 1 Bi2U111 Bi2 U11 1 Bi2U221 Bi2 U22 1 Bi2U331 Bi2 U33 1 Bi2U121 Bi2 U12 1 Bi2U131 Bi2 U13 1 Bi2U231 Bi2 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Bi1U111 0.0038(6) 0 Bi1U221 -0.0015(6) 0 Bi1U331 -0.0006(6) 0 Bi1U121 0.0001(4) 0 Bi1U131 0 0.0015(5) Bi1U231 0 0.0001(4) Bi2U111 -0.0056(10) 0 Bi2U221 0.0056(10) 0 Bi2U331 0 0 Bi2U121 0.0040(10) 0 Bi2U131 0 0 Bi2U231 0 0 #======================================================================= # 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 Bi1 O1 . . 2.224(13) 2.212(13) 2.239(13) ? Bi1 O1 . 4_5555 2.255(13) 2.185(13) 2.327(13) ? Bi1 O1 . 6_5555 2.224(13) 2.212(13) 2.239(13) ? Bi1 O1 . 7_5555 2.255(13) 2.185(13) 2.327(13) ? Bi3 O1 . 10_5445 2.298(13) 2.203(14) 2.392(14) ? Bi3 O1 . 13_5455 2.298(13) 2.203(14) 2.392(14) ? Bi3 Op1 . . 2.240(17) 2.14(2) 2.34(2) ? Bi3 Op2 . 11_4455 2.416(19) 2.27(2) 2.598(18) ? Bi3 Op2 . 16_4445 2.416(19) 2.27(2) 2.598(18) ? Bi3 Op3 . 4_6555 2.54(2) 2.30(3) 2.68(3) ? Cd3 O1 . 10_5445 2.204(17) 2.074(18) 2.331(18) ? Cd3 O1 . 13_5455 2.204(17) 2.074(18) 2.331(18) ? Cd3 Op1 . . 2.40(2) 2.29(3) 2.49(3) ? Cd3 Op3 . 4_6555 2.39(3) 2.16(3) 2.54(3) ? Bia Op2 . . 2.55(2) 2.38(3) 2.77(3) ? Bia Op2 . 2_5455 2.55(2) 2.38(3) 2.77(3) ? Bia Op2 . 5_5455 2.55(2) 2.38(3) 2.77(3) ? Bia Op2 . 6_5555 2.55(2) 2.38(3) 2.77(3) ? Cdb Op2 . 11_4455 2.29(2) 2.24(2) 2.35(2) ? Cdb Op2 . 12_5455 2.29(2) 2.24(2) 2.35(2) ? Cdb Op2 . 5_5455 2.29(2) 2.24(2) 2.35(2) ? Cdb Op2 . 6_5555 2.29(2) 2.24(2) 2.35(2) ? P Op1 . . 1.499(18) 1.495(14) 1.50(2) ? P Op2 . . 1.499(17) 1.484(17) 1.512(17) ? P Op2 . 6_5555 1.499(17) 1.484(17) 1.512(17) ? P Op3 . . 1.501(18) 1.48(2) 1.526(14) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Bi1 O1 . . 4_5555 77.0(4) 76.4(4) 77.7(4) ? O1 Bi1 O1 . . 6_5555 72.1(5) 70.2(5) 73.7(5) ? O1 Bi1 O1 . . 7_5555 117.1(4) 110.2(4) 123.9(4) ? O1 Bi1 O1 4_5555 . 6_5555 117.1(4) 110.2(4) 123.9(4) ? O1 Bi1 O1 4_5555 . 7_5555 71.0(5) 70.5(5) 71.2(5) ? O1 Bi1 O1 6_5555 . 7_5555 77.0(4) 76.4(4) 77.7(4) ? O1 Bi3 O1 10_5445 . 13_5455 84.1(5) 83.1(5) 85.1(5) ? O1 Bi3 Op1 10_5445 . . 78.4(6) 77.6(6) 79.2(6) ? O1 Bi3 Op2 10_5445 . 11_4455 163.0(6) 159.8(6) 165.6(6) ? O1 Bi3 Op2 10_5445 . 16_4445 93.7(5) 83.0(5) 104.9(5) ? O1 Bi3 Op3 10_5445 . 4_6555 100.5(5) 89.5(5) 110.8(5) ? O1 Bi3 Op1 13_5455 . . 78.4(6) 77.6(6) 79.2(6) ? O1 Bi3 Op2 13_5455 . 11_4455 93.7(5) 83.0(5) 104.9(5) ? O1 Bi3 Op2 13_5455 . 16_4445 163.0(6) 159.8(6) 165.6(6) ? O1 Bi3 Op3 13_5455 . 4_6555 100.5(5) 89.5(5) 110.8(5) ? Op1 Bi3 Op2 . . 11_4455 86.0(6) 83.8(5) 88.4(6) ? Op1 Bi3 Op2 . . 16_4445 86.0(6) 83.8(5) 88.4(6) ? Op1 Bi3 Op3 . . 4_6555 170.4(6) 165.7(7) 178.0(7) ? Op2 Bi3 Op2 11_4455 . 16_4445 84.2(6) 65.6(6) 101.7(6) ? Op2 Bi3 Op3 11_4455 . 4_6555 94.3(6) 85.6(6) 105.0(6) ? Op2 Bi3 Op3 16_4445 . 4_6555 94.3(6) 85.6(6) 105.0(6) ? O1 Cd3 O1 10_5445 . 13_5455 88.7(7) 85.6(8) 92.0(9) ? O1 Cd3 Op1 10_5445 . . 77.1(7) 74.8(6) 79.3(7) ? O1 Cd3 Op3 10_5445 . 4_6555 108.3(8) 98.4(7) 117.9(7) ? O1 Cd3 Op1 13_5455 . . 77.1(7) 74.8(6) 79.3(7) ? O1 Cd3 Op3 13_5455 . 4_6555 108.3(8) 98.4(7) 117.9(7) ? Op1 Cd3 Op3 . . 4_6555 169.4(8) 167.1(7) 172.3(10) ? Op2 Bia Op2 . . 2_5455 126.8(10) 112.7(18) 142(2) ? Op2 Bia Op2 . . 5_5455 172.1(10) 165(2) 180.0(5) ? Op2 Bia Op2 . . 6_5555 53.3(5) 53.1(6) 53.4(5) ? Op2 Bia Op2 2_5455 . 5_5455 53.3(5) 53.1(6) 53.4(5) ? Op2 Bia Op2 2_5455 . 6_5555 172.1(10) 165(2) 180.0(5) ? Op2 Bia Op2 5_5455 . 6_5555 126.8(10) 112.7(18) 142(2) ? Op2 Cdb Op2 11_4455 . 12_5455 161.0(9) 155.0(18) 179.6(18) ? Op2 Cdb Op2 11_4455 . 5_5455 91.4(7) 86.0(7) 94.3(7) ? Op2 Cdb Op2 11_4455 . 6_5555 91.4(7) 86.0(7) 94.3(7) ? Op2 Cdb Op2 12_5455 . 5_5455 91.4(7) 86.0(7) 94.3(7) ? Op2 Cdb Op2 12_5455 . 6_5555 91.4(7) 86.0(7) 94.3(7) ? Op2 Cdb Op2 5_5455 . 6_5555 160.9(9) 154.9(18) 179.8(18) ? Op1 P Op2 . . . 112.2(10) 108.4(10) 116.5(10) ? Op1 P Op2 . . 6_5555 112.2(10) 108.4(10) 116.5(10) ? Op1 P Op3 . . . 108.8(10) 101.5(12) 115.0(13) ? Op2 P Op2 . . 6_5555 110.7(11) 99.4(12) 122.0(13) ? Op2 P Op3 . . . 105.0(12) 90.8(12) 117.8(12) ? Op2 P Op3 6_5555 . . 105.0(12) 90.8(12) 117.8(12) ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_include_status 0 0 0 2 1233.0 11.0 39.0 < 0 0 2 -2 661.0 -25.0 72.0 < 0 0 2 0 1111580.0 1114390.0 18354.0 o 0 0 2 2 4176.0 3413.0 254.0 o 0 0 4 -2 73.0 128.0 153.0 < 0 0 4 0 657582.0 660324.0 11576.0 o 0 0 4 2 660.0 482.0 252.0 < 0 0 6 -2 2.0 70.0 229.0 < 0 0 6 0 207401.0 208909.0 4870.0 o 0 0 6 2 269.0 -107.0 369.0 < 0 0 8 -2 34.0 -11.0 407.0 < 1 0 1 -2 1.0 6.0 15.0 < 1 0 1 -1 35.0 14.0 15.0 < 1 0 1 0 2401.0 3358.0 67.0 o 1 0 1 1 5378.0 4444.0 88.0 o 1 0 1 2 9.0 19.0 63.0 < 1 0 3 -2 12.0 -55.0 67.0 < 1 0 3 -1 29.0 -5.0 63.0 < 1 0 3 0 697.0 850.0 97.0 o 1 0 3 1 1912.0 1899.0 145.0 o 1 0 3 2 18.0 56.0 130.0 < 1 0 5 -2 25.0 144.0 138.0 < 1 0 5 -1 165.0 301.0 137.0 < 1 0 5 0 2884.0 2364.0 210.0 o 1 0 5 1 671.0 301.0 168.0 < 1 0 5 2 30.0 -38.0 198.0 < 1 0 7 -2 20.0 69.0 227.0 < 1 0 7 -1 5.0 -32.0 216.0 < 1 0 7 0 717.0 567.0 269.0 < 1 1 0 0 63905.0 -40.0 25.0 < 1 1 0 1 278.0 107.0 17.0 o 1 1 0 2 831.0 40.0 36.0 < 1 1 2 -2 667.0 -6.0 40.0 < 1 1 2 -1 1947.0 981.0 56.0 o 1 1 2 0 97721.0 76797.0 746.0 o 1 1 2 1 239.0 267.0 64.0 o 1 1 2 2 1793.0 1774.0 147.0 o 1 1 4 -2 125.0 72.0 99.0 < 1 1 4 -1 571.0 110.0 91.0 < 1 1 4 0 61985.0 57538.0 791.0 o 1 1 4 1 354.0 205.0 134.0 < 1 1 4 2 8.0 -53.0 150.0 < 1 1 6 -2 15.0 -39.0 163.0 < 1 1 6 -1 12.0 49.0 171.0 < 1 1 6 0 21188.0 20484.0 616.0 o 1 1 6 1 498.0 184.0 213.0 < 1 1 6 2 0.0 -157.0 248.0 < 1 1 8 -2 0.0 46.0 384.0 < 2 -1 1 -2 1.0 17.0 40.0 < 2 -1 1 -1 3177.0 2724.0 53.0 o 2 -1 1 0 34165.0 30140.0 265.0 o 2 -1 1 1 23282.0 22902.0 175.0 o 2 -1 1 2 2.0 9.0 85.0 < 2 -1 3 -2 3.0 -66.0 96.0 < 2 -1 3 -1 1464.0 1267.0 119.0 o 2 -1 3 0 44212.0 39842.0 571.0 o 2 -1 3 1 1462.0 1014.0 128.0 o 2 -1 3 2 33.0 67.0 135.0 < 2 -1 5 -2 44.0 222.0 151.0 < 2 -1 5 -1 517.0 847.0 166.0 o 2 -1 5 0 20715.0 19498.0 532.0 o 2 -1 5 1 1088.0 2144.0 236.0 o 2 -1 5 2 0.0 -12.0 220.0 < 2 -1 7 -2 5.0 -97.0 221.0 < 2 -1 7 -1 69.0 90.0 231.0 < 2 -1 7 0 9093.0 9371.0 568.0 o 2 0 0 0 11092.0 11755.0 192.0 o 2 0 0 1 1056.0 1062.0 39.0 o 2 0 0 2 539.0 12.0 35.0 < 2 0 2 -2 419.0 3.0 46.0 < 2 0 2 -1 504.0 746.0 55.0 o 2 0 2 0 5874.0 4149.0 150.0 o 2 0 2 1 870.0 1388.0 101.0 o 2 0 2 2 856.0 997.0 130.0 o 2 0 4 -2 48.0 107.0 107.0 < 2 0 4 -1 756.0 644.0 114.0 o 2 0 4 0 119.0 380.0 116.0 o 2 0 4 1 264.0 305.0 137.0 < 2 0 4 2 90.0 77.0 172.0 < 2 0 6 -2 4.0 41.0 179.0 < 2 0 6 -1 505.0 652.0 186.0 o 2 0 6 0 98.0 48.0 192.0 < 2 0 6 1 71.0 -8.0 204.0 < 2 0 6 2 32.0 -64.0 281.0 < 2 0 8 -2 6.0 -258.0 345.0 < 2 1 1 -2 0.0 18.0 30.0 < 2 1 1 -1 23.0 85.0 29.0 < 2 1 1 0 32576.0 36092.0 292.0 o 2 1 1 1 16356.0 15171.0 154.0 o 2 1 1 2 56.0 -16.0 75.0 < 2 1 3 -2 28.0 -53.0 78.0 < 2 1 3 -1 77.0 40.0 66.0 < 2 1 3 0 32008.0 33028.0 435.0 o 2 1 3 1 636.0 743.0 115.0 o 2 1 3 2 13.0 141.0 133.0 < 2 1 5 -2 184.0 111.0 148.0 < 2 1 5 -1 508.0 65.0 138.0 < 2 1 5 0 16235.0 16509.0 483.0 o 2 1 5 1 613.0 1846.0 229.0 o 2 1 5 2 130.0 113.0 206.0 < 2 1 7 -2 68.0 53.0 243.0 < 2 1 7 -1 454.0 519.0 265.0 < 2 1 7 0 6361.0 6844.0 511.0 o 2 2 0 0 2057.0 2681.0 114.0 o 2 2 0 1 6.0 12.0 41.0 < 2 2 0 2 701.0 -5.0 48.0 < 2 2 2 -2 779.0 -6.0 60.0 < 2 2 2 -1 965.0 1231.0 99.0 o 2 2 2 0 28259.0 33830.0 447.0 o 2 2 2 1 123.0 4.0 83.0 < 2 2 2 2 1917.0 1000.0 149.0 o 2 2 4 -2 388.0 13.0 137.0 < 2 2 4 -1 1106.0 1169.0 168.0 o 2 2 4 0 14853.0 11786.0 407.0 o 2 2 4 1 479.0 714.0 180.0 o 2 2 4 2 3.0 -43.0 169.0 < 2 2 6 -2 14.0 -80.0 175.0 < 2 2 6 -1 758.0 464.0 199.0 < 2 2 6 0 6965.0 5470.0 369.0 o 2 2 6 1 27.0 93.0 243.0 < 2 2 6 2 5.0 172.0 342.0 < 2 2 8 -2 1.0 -35.0 361.0 < 3 -2 1 -2 0.0 -48.0 64.0 < 3 -2 1 -1 2827.0 2439.0 85.0 o 3 -2 1 0 922397.0 999434.0 6500.0 o 3 -2 1 1 10745.0 11563.0 180.0 o 3 -2 1 2 2.0 -42.0 77.0 < 3 -2 3 -2 133.0 75.0 84.0 < 3 -2 3 -1 3291.0 1579.0 133.0 o 3 -2 3 0 517999.0 515361.0 4990.0 o 3 -2 3 1 335.0 117.0 128.0 < 3 -2 3 2 158.0 183.0 186.0 < 3 -2 5 -2 36.0 -9.0 169.0 < 3 -2 5 -1 230.0 458.0 175.0 < 3 -2 5 0 233177.0 236011.0 2723.0 o 3 -2 5 1 273.0 810.0 217.0 o 3 -2 5 2 141.0 83.0 234.0 < 3 -2 7 -2 29.0 -189.0 229.0 < 3 -2 7 -1 47.0 243.0 270.0 < 3 -2 7 0 85484.0 93808.0 1700.0 o 3 -1 0 0 9738.0 13282.0 255.0 o 3 -1 0 1 43.0 92.0 42.0 < 3 -1 0 2 377.0 -36.0 40.0 < 3 -1 2 -2 642.0 -70.0 54.0 < 3 -1 2 -1 124.0 97.0 53.0 < 3 -1 2 0 2070.0 2357.0 114.0 o 3 -1 2 1 35.0 196.0 90.0 < 3 -1 2 2 831.0 383.0 154.0 < 3 -1 4 -2 348.0 126.0 151.0 < 3 -1 4 -1 20.0 -31.0 120.0 < 3 -1 4 0 939.0 1504.0 191.0 o 3 -1 4 1 39.0 63.0 149.0 < 3 -1 4 2 202.0 41.0 192.0 < 3 -1 6 -2 29.0 -16.0 199.0 < 3 -1 6 -1 23.0 4.0 176.0 < 3 -1 6 0 467.0 624.0 228.0 < 3 -1 6 1 18.0 -19.0 230.0 < 3 -1 6 2 76.0 -19.0 311.0 < 3 -1 8 -2 35.0 -65.0 403.0 < 3 0 1 -2 6.0 46.0 47.0 < 3 0 1 -1 273.0 152.0 39.0 o 3 0 1 0 28311.0 24530.0 227.0 o 3 0 1 1 16491.0 14562.0 186.0 o 3 0 1 2 8.0 -49.0 71.0 < 3 0 3 -2 36.0 37.0 86.0 < 3 0 3 -1 1504.0 1072.0 133.0 o 3 0 3 0 14888.0 12307.0 364.0 o 3 0 3 1 297.0 423.0 136.0 o 3 0 3 2 10.0 -104.0 114.0 < 3 0 5 -2 20.0 92.0 144.0 < 3 0 5 -1 145.0 -43.0 155.0 < 3 0 5 0 5753.0 5912.0 349.0 o 3 0 5 1 11.0 16.0 180.0 < 3 0 5 2 8.0 100.0 214.0 < 3 0 7 -2 19.0 167.0 258.0 < 3 0 7 -1 311.0 -428.0 233.0 < 3 0 7 0 1682.0 966.0 344.0 < 3 1 0 0 60392.0 70786.0 754.0 o 3 1 0 1 275.0 162.0 41.0 o 3 1 0 2 688.0 43.0 55.0 < 3 1 2 -2 181.0 7.0 57.0 < 3 1 2 -1 660.0 -32.0 49.0 < 3 1 2 0 7884.0 10384.0 225.0 o 3 1 2 1 2792.0 2617.0 127.0 o 3 1 2 2 2192.0 1875.0 179.0 o 3 1 4 -2 0.0 1.0 132.0 < 3 1 4 -1 270.0 39.0 110.0 < 3 1 4 0 14064.0 15921.0 400.0 o 3 1 4 1 675.0 642.0 154.0 o 3 1 4 2 46.0 -53.0 174.0 < 3 1 6 -2 140.0 73.0 190.0 < 3 1 6 -1 237.0 227.0 204.0 < 3 1 6 0 4867.0 5085.0 392.0 o 3 1 6 1 685.0 176.0 256.0 < 3 1 6 2 96.0 260.0 356.0 < 3 1 8 -2 56.0 59.0 366.0 < 3 2 1 -2 7.0 -24.0 69.0 < 3 2 1 -1 312.0 519.0 56.0 o 3 2 1 0 1175.0 589.0 63.0 o 3 2 1 1 2520.0 2856.0 100.0 o 3 2 1 2 10.0 9.0 80.0 < 3 2 3 -2 125.0 123.0 112.0 < 3 2 3 -1 78.0 92.0 90.0 < 3 2 3 0 1255.0 609.0 127.0 o 3 2 3 1 2457.0 1449.0 166.0 o 3 2 3 2 50.0 -44.0 168.0 < 3 2 5 -2 8.0 12.0 170.0 < 3 2 5 -1 12.0 -120.0 150.0 < 3 2 5 0 499.0 920.0 209.0 o 3 2 5 1 1121.0 424.0 211.0 < 3 2 5 2 10.0 66.0 214.0 < 3 2 7 -2 11.0 -63.0 277.0 < 3 2 7 -1 14.0 -62.0 240.0 < 3 2 7 0 38.0 -53.0 294.0 < 3 3 0 0 87227.0 93686.0 1079.0 o 3 3 0 1 3618.0 3659.0 117.0 o 3 3 0 2 748.0 34.0 84.0 < 3 3 2 -2 631.0 114.0 101.0 < 3 3 2 -1 971.0 1001.0 73.0 o 3 3 2 0 3619.0 4785.0 148.0 o 3 3 2 1 2425.0 2688.0 134.0 o 3 3 2 2 1662.0 1373.0 179.0 o 3 3 4 -2 203.0 43.0 138.0 < 3 3 4 -1 470.0 966.0 161.0 o 3 3 4 0 4684.0 7240.0 352.0 o 3 3 4 1 2408.0 1325.0 211.0 o 3 3 4 2 10.0 101.0 188.0 < 3 3 6 -2 35.0 -42.0 196.0 < 3 3 6 -1 110.0 -206.0 199.0 < 3 3 6 0 895.0 1069.0 273.0 o 3 3 6 1 1131.0 508.0 274.0 < 3 3 6 2 1.0 -96.0 318.0 < 4 -3 1 -2 16.0 2.0 122.0 < 4 -3 1 -1 150.0 -130.0 66.0 < 4 -3 1 0 66222.0 66475.0 714.0 o 4 -3 1 1 7262.0 7509.0 189.0 o 4 -3 1 2 55.0 20.0 116.0 < 4 -3 3 -2 25.0 -2.0 84.0 < 4 -3 3 -1 4.0 -20.0 71.0 < 4 -3 3 0 41312.0 40228.0 522.0 o 4 -3 3 1 132.0 409.0 142.0 < 4 -3 3 2 48.0 -14.0 141.0 < 4 -3 5 -2 3.0 -3.0 192.0 < 4 -3 5 -1 13.0 170.0 187.0 < 4 -3 5 0 16985.0 16601.0 554.0 o 4 -3 5 1 25.0 117.0 189.0 < 4 -3 5 2 29.0 194.0 276.0 < 4 -3 7 -2 0.0 88.0 304.0 < 4 -3 7 -1 157.0 128.0 259.0 < 4 -3 7 0 6293.0 6100.0 477.0 o 4 -2 0 0 13544.0 14916.0 360.0 o 4 -2 0 1 486.0 659.0 83.0 o 4 -2 0 2 554.0 -104.0 73.0 < 4 -2 2 -2 203.0 -85.0 68.0 < 4 -2 2 -1 1353.0 1465.0 96.0 o 4 -2 2 0 201.0 307.0 78.0 o 4 -2 2 1 296.0 312.0 93.0 o 4 -2 2 2 1563.0 1291.0 150.0 o 4 -2 4 -2 0.0 -66.0 114.0 < 4 -2 4 -1 483.0 403.0 161.0 < 4 -2 4 0 244.0 260.0 154.0 < 4 -2 4 1 337.0 141.0 165.0 < 4 -2 4 2 28.0 225.0 189.0 < 4 -2 6 -2 53.0 88.0 206.0 < 4 -2 6 -1 139.0 123.0 199.0 < 4 -2 6 0 905.0 315.0 239.0 < 4 -2 6 1 131.0 -26.0 255.0 < 4 -2 6 2 64.0 128.0 334.0 < 4 -1 1 -2 5.0 -7.0 80.0 < 4 -1 1 -1 663.0 485.0 57.0 o 4 -1 1 0 666072.0 654557.0 4623.0 o 4 -1 1 1 8892.0 8909.0 207.0 o 4 -1 1 2 44.0 -56.0 80.0 < 4 -1 3 -2 0.0 -73.0 95.0 < 4 -1 3 -1 2186.0 497.0 103.0 o 4 -1 3 0 357347.0 353981.0 3565.0 o 4 -1 3 1 1.0 -20.0 137.0 < 4 -1 3 2 119.0 -26.0 141.0 < 4 -1 5 -2 2.0 78.0 162.0 < 4 -1 5 -1 69.0 428.0 183.0 < 4 -1 5 0 155764.0 159939.0 1996.0 o 4 -1 5 1 66.0 114.0 190.0 < 4 -1 5 2 88.0 -81.0 223.0 < 4 -1 7 -2 9.0 -219.0 235.0 < 4 -1 7 -1 20.0 168.0 267.0 < 4 -1 7 0 56126.0 62127.0 1609.0 o 4 0 0 0 5628.0 6219.0 181.0 o 4 0 0 1 2339.0 1746.0 73.0 o 4 0 0 2 506.0 57.0 63.0 < 4 0 2 -2 553.0 -53.0 72.0 < 4 0 2 -1 1008.0 1816.0 131.0 o 4 0 2 0 17792.0 13821.0 307.0 o 4 0 2 1 2402.0 2534.0 176.0 o 4 0 2 2 1756.0 1241.0 197.0 o 4 0 4 -2 361.0 19.0 142.0 < 4 0 4 -1 393.0 630.0 148.0 o 4 0 4 0 648.0 693.0 176.0 o 4 0 4 1 2096.0 2129.0 205.0 o 4 0 4 2 23.0 66.0 191.0 < 4 0 6 -2 8.0 75.0 232.0 < 4 0 6 -1 99.0 29.0 202.0 < 4 0 6 0 865.0 904.0 275.0 o 4 0 6 1 1140.0 929.0 283.0 o 4 0 6 2 0.0 -90.0 347.0 < 4 0 8 -2 0.0 27.0 534.0 < 4 1 1 -2 6.0 37.0 63.0 < 4 1 1 -1 1421.0 1367.0 75.0 o 4 1 1 0 9368.0 10544.0 174.0 o 4 1 1 1 5182.0 5259.0 139.0 o 4 1 1 2 25.0 -15.0 84.0 < 4 1 3 -2 19.0 -60.0 87.0 < 4 1 3 -1 156.0 939.0 135.0 o 4 1 3 0 9672.0 8570.0 304.0 o 4 1 3 1 430.0 120.0 114.0 < 4 1 3 2 0.0 -26.0 167.0 < 4 1 5 -2 7.0 -15.0 190.0 < 4 1 5 -1 896.0 145.0 177.0 < 4 1 5 0 2239.0 1927.0 256.0 o 4 1 5 1 184.0 -155.0 195.0 < 4 1 5 2 0.0 30.0 226.0 < 4 1 7 -2 2.0 -150.0 265.0 < 4 1 7 -1 314.0 733.0 296.0 < 4 1 7 0 2143.0 1522.0 357.0 o 4 2 0 0 429343.0 429255.0 4902.0 o 4 2 0 1 29.0 148.0 59.0 < 4 2 0 2 802.0 131.0 78.0 < 4 2 2 -2 293.0 -47.0 66.0 < 4 2 2 -1 561.0 310.0 75.0 o 4 2 2 0 342371.0 363262.0 3018.0 o 4 2 2 1 103.0 164.0 81.0 < 4 2 2 2 1752.0 1837.0 218.0 o 4 2 4 -2 27.0 -95.0 129.0 < 4 2 4 -1 77.0 -110.0 134.0 < 4 2 4 0 136245.0 133149.0 1815.0 o 4 2 4 1 14.0 -100.0 165.0 < 4 2 4 2 47.0 3.0 185.0 < 4 2 6 -2 8.0 69.0 218.0 < 4 2 6 -1 6.0 -164.0 193.0 < 4 2 6 0 65381.0 70971.0 1307.0 o 4 2 6 1 9.0 168.0 259.0 < 4 2 6 2 56.0 86.0 332.0 < 4 3 1 -2 1.0 46.0 96.0 < 4 3 1 -1 439.0 124.0 63.0 < 4 3 1 0 2010.0 3748.0 133.0 o 4 3 1 1 5987.0 6650.0 184.0 o 4 3 1 2 4.0 36.0 98.0 < 4 3 3 -2 0.0 -23.0 109.0 < 4 3 3 -1 208.0 376.0 93.0 o 4 3 3 0 3357.0 4212.0 183.0 o 4 3 3 1 166.0 225.0 104.0 < 4 3 3 2 9.0 -90.0 159.0 < 4 3 5 -2 1.0 83.0 185.0 < 4 3 5 -1 383.0 332.0 193.0 < 4 3 5 0 478.0 146.0 174.0 < 4 3 5 1 89.0 -192.0 196.0 < 4 3 5 2 2.0 76.0 239.0 < 4 3 7 -2 1.0 -108.0 236.0 < 4 3 7 -1 90.0 53.0 257.0 < 4 3 7 0 469.0 -43.0 285.0 < 4 4 0 0 113.0 1138.0 147.0 o 4 4 0 1 6.0 -147.0 67.0 < 4 4 0 2 405.0 11.0 83.0 < 4 4 2 -2 703.0 110.0 117.0 < 4 4 2 -1 244.0 270.0 87.0 o 4 4 2 0 37404.0 36041.0 483.0 o 4 4 2 1 10.0 -19.0 74.0 < 4 4 2 2 647.0 496.0 126.0 o 4 4 4 -2 304.0 168.0 128.0 < 4 4 4 -1 289.0 48.0 123.0 < 4 4 4 0 15069.0 13874.0 444.0 o 4 4 4 1 195.0 175.0 151.0 < 4 4 4 2 54.0 36.0 206.0 < 4 4 6 -2 145.0 -56.0 199.0 < 4 4 6 -1 601.0 153.0 216.0 < 4 4 6 0 9080.0 7290.0 455.0 o 4 4 6 1 220.0 -119.0 236.0 < 4 4 6 2 115.0 -259.0 291.0 < 5 -4 1 -2 5.0 -82.0 120.0 < 5 -4 1 -1 3909.0 2530.0 135.0 o 5 -4 1 0 41110.0 48843.0 567.0 o 5 -4 1 1 8638.0 10704.0 242.0 o 5 -4 1 2 5.0 -7.0 139.0 < 5 -4 3 -2 78.0 -130.0 124.0 < 5 -4 3 -1 2299.0 1718.0 135.0 o 5 -4 3 0 21366.0 21233.0 482.0 o 5 -4 3 1 54.0 -259.0 85.0 < 5 -4 3 2 94.0 10.0 138.0 < 5 -4 5 -2 67.0 226.0 158.0 < 5 -4 5 -1 1686.0 1630.0 246.0 o 5 -4 5 0 16720.0 15457.0 562.0 o 5 -4 5 1 8.0 580.0 234.0 < 5 -4 5 2 42.0 -21.0 258.0 < 5 -4 7 -2 58.0 -131.0 284.0 < 5 -4 7 -1 614.0 592.0 292.0 < 5 -3 0 0 39.0 -52.0 124.0 < 5 -3 0 1 143.0 85.0 87.0 < 5 -3 0 2 519.0 15.0 90.0 < 5 -3 2 -2 396.0 43.0 97.0 < 5 -3 2 -1 572.0 897.0 116.0 o 5 -3 2 0 474.0 281.0 116.0 < 5 -3 2 1 52.0 40.0 91.0 < 5 -3 2 2 1160.0 1089.0 169.0 o 5 -3 4 -2 23.0 50.0 111.0 < 5 -3 4 -1 308.0 301.0 126.0 < 5 -3 4 0 1742.0 1100.0 179.0 o 5 -3 4 1 68.0 -31.0 146.0 < 5 -3 4 2 15.0 118.0 186.0 < 5 -3 6 -2 1.0 -53.0 203.0 < 5 -3 6 -1 271.0 566.0 245.0 < 5 -3 6 0 135.0 -57.0 243.0 < 5 -3 6 1 27.0 -123.0 255.0 < 5 -3 6 2 19.0 80.0 323.0 < 5 -2 1 -2 1.0 -5.0 121.0 < 5 -2 1 -1 1418.0 1949.0 111.0 o 5 -2 1 0 46475.0 45087.0 507.0 o 5 -2 1 1 556.0 258.0 74.0 o 5 -2 1 2 3.0 -40.0 90.0 < 5 -2 3 -2 4.0 -24.0 99.0 < 5 -2 3 -1 685.0 363.0 106.0 o 5 -2 3 0 34388.0 29867.0 625.0 o 5 -2 3 1 1596.0 1910.0 165.0 o 5 -2 3 2 7.0 21.0 142.0 < 5 -2 5 -2 2.0 -36.0 163.0 < 5 -2 5 -1 697.0 514.0 172.0 < 5 -2 5 0 13382.0 14139.0 504.0 o 5 -2 5 1 1172.0 -100.0 181.0 < 5 -2 5 2 1.0 57.0 264.0 < 5 -2 7 -2 1.0 46.0 280.0 < 5 -2 7 -1 225.0 479.0 288.0 < 5 -2 7 0 5811.0 5818.0 528.0 o 5 -1 0 0 60223.0 67209.0 982.0 o 5 -1 0 1 1710.0 1424.0 103.0 o 5 -1 0 2 722.0 -38.0 77.0 < 5 -1 2 -2 399.0 -23.0 80.0 < 5 -1 2 -1 726.0 387.0 79.0 o 5 -1 2 0 33365.0 32181.0 523.0 o 5 -1 2 1 2883.0 3013.0 196.0 o 5 -1 2 2 2077.0 1111.0 201.0 o 5 -1 4 -2 118.0 19.0 152.0 < 5 -1 4 -1 22.0 281.0 167.0 < 5 -1 4 0 12567.0 14461.0 489.0 o 5 -1 4 1 2453.0 3043.0 258.0 o 5 -1 4 2 23.0 -114.0 175.0 < 5 -1 6 -2 11.0 -97.0 212.0 < 5 -1 6 -1 59.0 100.0 215.0 < 5 -1 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183.0 464.0 < 16 -4 2 0 7089.0 4918.0 626.0 o 16 -4 2 1 376.0 154.0 441.0 < 16 -4 2 2 36.0 308.0 560.0 < 16 -3 1 -2 44.0 -243.0 448.0 < 16 -3 1 -1 1472.0 989.0 458.0 < 16 -3 1 0 69296.0 71272.0 1852.0 o 16 -3 1 1 2794.0 885.0 405.0 < 16 -3 1 2 20.0 -41.0 447.0 < 16 -3 3 -2 42.0 -28.0 450.0 < 16 -3 3 -1 796.0 996.0 468.0 < 16 -3 3 0 50736.0 51428.0 1793.0 o 16 -2 0 0 2790.0 4615.0 704.0 o 16 -2 0 1 319.0 -69.0 376.0 < 16 -2 0 2 15.0 270.0 405.0 < 16 -2 2 -2 6.0 213.0 470.0 < 16 -2 2 -1 94.0 254.0 400.0 < 16 -2 2 0 193.0 284.0 384.0 < 16 -2 2 1 142.0 22.0 412.0 < 16 -2 2 2 45.0 -39.0 479.0 < 16 -1 1 -2 24.0 -129.0 344.0 < 16 -1 1 -1 53.0 -310.0 325.0 < 16 -1 1 0 1038.0 996.0 430.0 < 16 -1 1 1 10.0 390.0 419.0 < 16 -1 1 2 12.0 97.0 452.0 < 16 -1 3 -2 3.0 -44.0 420.0 < 16 -1 3 -1 60.0 244.0 431.0 < 16 -1 3 0 416.0 938.0 535.0 < 16 0 0 0 63143.0 62701.0 2520.0 o 16 0 0 1 1728.0 1867.0 447.0 o 16 0 0 2 96.0 5.0 461.0 < 16 0 2 -2 60.0 -319.0 426.0 < 16 0 2 -1 1168.0 536.0 425.0 < 16 0 2 0 33040.0 36301.0 1466.0 o 16 0 2 1 1857.0 2067.0 577.0 o 16 0 2 2 156.0 214.0 546.0 < 16 0 4 -2 5.0 -177.0 518.0 < 16 1 1 -2 1.0 -166.0 326.0 < 16 1 1 -1 83.0 761.0 412.0 < 16 1 1 0 6.0 412.0 393.0 < 16 1 1 1 68.0 60.0 359.0 < 16 1 1 2 23.0 139.0 480.0 < 16 1 3 -2 3.0 -332.0 476.0 < 16 1 3 -1 32.0 398.0 434.0 < 16 1 3 0 53.0 35.0 407.0 < 16 2 0 0 7133.0 8249.0 1013.0 o 16 2 0 1 32.0 42.0 369.0 < 16 2 0 2 151.0 127.0 474.0 < 16 2 2 -2 128.0 118.0 482.0 < 16 2 2 -1 17.0 -186.0 340.0 < 16 2 2 0 2238.0 1533.0 435.0 o 16 2 2 1 25.0 297.0 394.0 < 16 2 2 2 176.0 250.0 527.0 < 16 3 1 -2 2.0 32.0 488.0 < 16 3 1 -1 11.0 -305.0 347.0 < 16 3 1 0 14518.0 14686.0 892.0 o 16 3 1 1 358.0 29.0 376.0 < 16 3 1 2 0.0 -339.0 475.0 < 16 3 3 -2 15.0 242.0 561.0 < 16 3 3 -1 135.0 -369.0 386.0 < 16 3 3 0 11357.0 10202.0 879.0 o 16 4 0 0 13574.0 16914.0 1330.0 o 16 4 0 1 59.0 17.0 376.0 < 16 4 0 2 98.0 -135.0 504.0 < 16 4 2 -2 74.0 -61.0 532.0 < 16 4 2 -1 34.0 -277.0 387.0 < 16 4 2 0 8648.0 9355.0 780.0 o 16 4 2 1 240.0 -109.0 443.0 < 16 4 2 2 106.0 128.0 570.0 < 16 5 1 -2 15.0 173.0 563.0 < 16 5 1 -1 2088.0 953.0 455.0 < 16 5 1 0 3296.0 3674.0 582.0 o 16 5 1 1 3869.0 3524.0 582.0 o 16 5 1 2 9.0 155.0 657.0 < 16 5 3 -2 18.0 -275.0 601.0 < 16 6 0 0 35575.0 39565.0 1984.0 o 16 6 0 1 510.0 467.0 396.0 < 16 6 0 2 2.0 113.0 432.0 < 16 6 2 -2 0.0 96.0 503.0 < 16 6 2 -1 428.0 279.0 452.0 < 16 6 2 0 24885.0 27106.0 1389.0 o 16 7 1 -2 42.0 -428.0 414.0 < 16 7 1 -1 6.0 26.0 403.0 < 16 7 1 0 22.0 -19.0 373.0 < 16 7 1 1 118.0 318.0 414.0 < 17 -5 0 0 587.0 189.0 739.0 < 17 -5 0 1 706.0 1146.0 506.0 < 17 -5 0 2 3.0 -13.0 515.0 < 17 -4 1 -2 29.0 -231.0 516.0 < 17 -4 1 -1 4.0 -215.0 494.0 < 17 -4 1 0 753.0 1040.0 544.0 < 17 -4 1 1 364.0 -239.0 461.0 < 17 -3 0 0 2104.0 1349.0 615.0 < 17 -3 0 1 2542.0 2321.0 619.0 o 17 -3 0 2 29.0 -135.0 463.0 < 17 -3 2 -2 13.0 -200.0 460.0 < 17 -3 2 -1 1157.0 876.0 475.0 < 17 -2 1 -2 0.0 -104.0 420.0 < 17 -2 1 -1 866.0 634.0 437.0 < 17 -2 1 0 1909.0 1937.0 516.0 o 17 -2 1 1 69.0 -763.0 376.0 < 17 -2 1 2 3.0 162.0 540.0 < 17 -1 0 0 10904.0 10796.0 1088.0 o 17 -1 0 1 71.0 -3.0 409.0 < 17 -1 0 2 124.0 -151.0 390.0 < 17 -1 2 -2 77.0 159.0 521.0 < 17 -1 2 -1 0.0 383.0 451.0 < 17 -1 2 0 11834.0 10502.0 855.0 o 17 0 1 -2 12.0 56.0 423.0 < 17 0 1 -1 109.0 -179.0 401.0 < 17 0 1 0 3625.0 3253.0 609.0 o 17 0 1 1 46.0 296.0 477.0 < 17 0 1 2 1.0 -154.0 465.0 < 17 0 3 -2 18.0 103.0 603.0 < 17 1 0 0 58432.0 56162.0 2821.0 o 17 1 0 1 22.0 786.0 523.0 < 17 1 0 2 98.0 -4.0 462.0 < 17 1 2 -2 108.0 200.0 503.0 < 17 1 2 -1 11.0 220.0 451.0 < 17 1 2 0 54677.0 60802.0 2130.0 o 17 2 1 -2 2.0 -209.0 406.0 < 17 2 1 -1 902.0 585.0 488.0 < 17 2 1 0 228.0 17.0 462.0 < 17 2 1 1 2277.0 2060.0 537.0 o 17 2 1 2 3.0 -101.0 464.0 < 17 3 0 0 2221.0 2014.0 743.0 < 17 3 0 1 737.0 370.0 427.0 < 17 3 0 2 16.0 248.0 570.0 < 17 3 2 -2 8.0 182.0 572.0 < 17 3 2 -1 611.0 624.0 458.0 < 17 4 1 -2 51.0 -344.0 558.0 < 17 4 1 -1 272.0 50.0 434.0 < 17 4 1 0 3863.0 3995.0 599.0 o 17 4 1 1 984.0 820.0 483.0 < 17 5 0 0 2041.0 2135.0 795.0 < 17 5 0 1 219.0 -32.0 436.0 < 17 5 0 2 7.0 101.0 614.0 <