####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_a_120k _database_code_depnum_ccdc_archive 'CCDC 2302391' loop_ _audit_author_name _audit_author_address 'Masanori Wakizaka' ;Chitose Institute of Science and Technology Japan ; _audit_update_record ; 2023-10-20 deposited with the CCDC. 2023-10-20 downloaded from the CCDC. ; # start Validation Reply Form _vrf_PLAT971_a_120k ; PROBLEM: Check Calcd Resid. Dens. 0.83Ang From I3 2.69 eA-3 RESPONSE: Due to hevey atoms (Pt and I). ; _vrf_PLAT974_a_120k ; PROBLEM: Check Calcd Negative Resid. Density on Pt1 -1.74 eA-3 RESPONSE: Due to hevey atoms (Pt and I). ; # Added during the CSD deposition process: Friday 20 October 2023 09:25 AM # end Validation Reply Form _audit_creation_date 2021-12-08 _audit_creation_method ; Olex2 1.3-ac4 (compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739) ; _shelx_SHELXL_version_number 2018/3 _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic '[Pt2(en)4I3]I3' _chemical_formula_moiety 'C8 H32 I3 N8 Pt2, 3(I)' _chemical_formula_sum 'C8 H32 I6 N8 Pt2' _chemical_formula_weight 1391.99 _chemical_melting_point ? _chemical_oxdiff_formula 'Pt C4 N4 H16 I3' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 21.6964(5) _cell_length_b 9.5333(2) _cell_length_c 13.5282(4) _cell_angle_alpha 90 _cell_angle_beta 101.775(2) _cell_angle_gamma 90 _cell_volume 2739.27(12) _cell_formula_units_Z 4 _cell_measurement_reflns_used 13694 _cell_measurement_temperature 120 _cell_measurement_theta_max 31.9890 _cell_measurement_theta_min 3.5210 _shelx_estimated_absorpt_T_max 0.728 _shelx_estimated_absorpt_T_min 0.484 _exptl_absorpt_coefficient_mu 16.975 _exptl_absorpt_correction_T_max 0.728 _exptl_absorpt_correction_T_min 0.484 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear dark red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 3.375 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 2440 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0522 _diffrn_reflns_av_unetI/netI 0.0324 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.890 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 18239 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.890 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.837 _diffrn_reflns_theta_min 3.585 _diffrn_ambient_temperature 120 _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type 'HPC area detector' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.890 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -34.00 -7.00 0.50 11.00 -- 0.00 45.00 30.00 54 2 \w -4.00 22.00 0.50 11.00 -- 0.00 45.00 30.00 52 3 \w -81.00 89.00 0.50 11.00 -- 0.00 45.00 60.00 340 4 \w 19.00 44.00 0.50 11.00 -- 0.00 45.00 90.00 50 5 \w -75.00 -23.00 0.50 11.00 -- 0.00 45.00 0.00 104 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC10 (RCD3): fixed-chi single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0318750000 _diffrn_orient_matrix_UB_12 0.0115785000 _diffrn_orient_matrix_UB_13 -0.0238678000 _diffrn_orient_matrix_UB_21 -0.0042535000 _diffrn_orient_matrix_UB_22 -0.0731897000 _diffrn_orient_matrix_UB_23 -0.0083012000 _diffrn_orient_matrix_UB_31 -0.0091281000 _diffrn_orient_matrix_UB_32 -0.0066933000 _diffrn_orient_matrix_UB_33 0.0471678000 _diffrn_oxdiff_digest_frames ; 013d689275fa805960fcf4a6f901d32db800026af87 ; _diffrn_oxdiff_digest_hkl ; 01b744ffd4e51f651bb3a6ee760bf09a24757b ; _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3996 _reflns_number_total 4177 _reflns_odcompleteness_completeness 99.72 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 27.04 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 2.802 _refine_diff_density_min -2.293 _refine_diff_density_rms 0.281 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 111 _refine_ls_number_reflns 4177 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0266 _refine_ls_R_factor_gt 0.0254 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+18.8374P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0619 _refine_ls_wR_factor_ref 0.0624 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups, All N(H,H) groups 2.a Secondary CH2 refined with riding coordinates: N3(H3A,H3B), N2(H2A,H2B), N1(H1A,H1B), N4(H4A,H4B), C1(H1C,H1D), C4(H4C,H4D), C2(H2C,H2D), C3(H3C,H3D) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.62092(2) 0.27251(2) 0.45358(2) 0.00842(5) Uani 1 1 d . . . . . I1 I 0.750000 0.250000 0.500000 0.00925(7) Uani 1 2 d S T P . . I2 I 0.48449(2) 0.29978(3) 0.41162(2) 0.01382(6) Uani 1 1 d . . . . . I4 I 0.500000 0.16595(4) 0.750000 0.01593(8) Uani 1 2 d S T P . . I3 I 0.74191(2) 0.12001(4) 0.81064(2) 0.02419(7) Uani 1 1 d . . . . . N3 N 0.61704(15) 0.1858(3) 0.5918(2) 0.0130(6) Uani 1 1 d . . . . . H3A H 0.655415 0.192389 0.633947 0.016 Uiso 1 1 calc R . . . . H3B H 0.588660 0.233327 0.620169 0.016 Uiso 1 1 calc R . . . . N2 N 0.62644(16) 0.3564(4) 0.3150(2) 0.0143(6) Uani 1 1 d . . . . . H2A H 0.665085 0.338887 0.301411 0.017 Uiso 1 1 calc R . . . . H2B H 0.596933 0.316091 0.265732 0.017 Uiso 1 1 calc R . . . . N1 N 0.62935(16) 0.4795(3) 0.4992(3) 0.0147(6) Uani 1 1 d . . . . . H1A H 0.591861 0.511075 0.510664 0.018 Uiso 1 1 calc R . . . . H1B H 0.658582 0.487120 0.557613 0.018 Uiso 1 1 calc R . . . . N4 N 0.61648(15) 0.0655(3) 0.4071(3) 0.0135(6) Uani 1 1 d . . . . . H4A H 0.577662 0.046552 0.369227 0.016 Uiso 1 1 calc R . . . . H4B H 0.645557 0.049390 0.368499 0.016 Uiso 1 1 calc R . . . . C1 C 0.6489(2) 0.5658(4) 0.4181(3) 0.0212(8) Uani 1 1 d . . . . . H1C H 0.695099 0.559526 0.423929 0.025 Uiso 1 1 calc R . . . . H1D H 0.637736 0.665379 0.425333 0.025 Uiso 1 1 calc R . . . . C4 C 0.6292(2) -0.0275(4) 0.4986(3) 0.0201(8) Uani 1 1 d . . . . . H4C H 0.675186 -0.035405 0.524738 0.024 Uiso 1 1 calc R . . . . H4D H 0.612289 -0.122656 0.480681 0.024 Uiso 1 1 calc R . . . . C2 C 0.6156(2) 0.5108(5) 0.3168(3) 0.0210(8) Uani 1 1 d . . . . . H2C H 0.569958 0.530742 0.306351 0.025 Uiso 1 1 calc R . . . . H2D H 0.632307 0.556919 0.262160 0.025 Uiso 1 1 calc R . . . . C3 C 0.5981(2) 0.0354(4) 0.5780(3) 0.0185(8) Uani 1 1 d . . . . . H3C H 0.551763 0.028110 0.556722 0.022 Uiso 1 1 calc R . . . . H3D H 0.611244 -0.015863 0.642523 0.022 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.00622(7) 0.01027(7) 0.00870(8) -0.00111(4) 0.00132(5) 0.00009(4) I1 0.00695(14) 0.01086(13) 0.00985(15) -0.00005(11) 0.00150(11) 0.00030(10) I2 0.00826(11) 0.01806(11) 0.01477(12) -0.00072(9) 0.00145(8) 0.00078(8) I4 0.01435(16) 0.01848(16) 0.01606(16) 0.000 0.00566(12) 0.000 I3 0.01701(13) 0.03774(16) 0.01871(13) 0.01203(12) 0.00576(10) 0.00510(11) N3 0.0124(14) 0.0165(14) 0.0105(14) 0.0008(12) 0.0030(11) -0.0006(11) N2 0.0134(14) 0.0174(14) 0.0124(14) 0.0037(12) 0.0033(11) 0.0019(12) N1 0.0124(14) 0.0113(13) 0.0200(16) -0.0033(12) 0.0026(12) 0.0013(11) N4 0.0126(14) 0.0130(13) 0.0159(15) -0.0055(12) 0.0051(11) -0.0029(11) C1 0.0197(19) 0.0141(16) 0.030(2) 0.0036(16) 0.0047(16) 0.0017(15) C4 0.024(2) 0.0134(16) 0.025(2) 0.0033(15) 0.0098(16) 0.0009(15) C2 0.023(2) 0.0197(18) 0.0195(19) 0.0071(16) 0.0025(15) 0.0054(15) C3 0.0207(19) 0.0154(16) 0.0219(19) 0.0003(15) 0.0098(15) -0.0023(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 I1 2.75066(14) . ? Pt1 I2 2.9096(3) . ? Pt1 N3 2.062(3) . ? Pt1 N2 2.064(3) . ? Pt1 N1 2.064(3) . ? Pt1 N4 2.068(3) . ? N3 C3 1.492(5) . ? N2 C2 1.491(5) . ? N1 C1 1.501(6) . ? N4 C4 1.502(5) . ? C1 C2 1.507(6) . ? C4 C3 1.506(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I1 Pt1 I2 177.996(7) . . ? N3 Pt1 I1 89.41(9) . . ? N3 Pt1 I2 89.12(9) . . ? N3 Pt1 N2 178.74(13) . . ? N3 Pt1 N1 97.46(14) . . ? N3 Pt1 N4 83.41(13) . . ? N2 Pt1 I1 89.57(9) . . ? N2 Pt1 I2 91.92(9) . . ? N2 Pt1 N1 83.27(14) . . ? N2 Pt1 N4 95.82(13) . . ? N1 Pt1 I1 88.99(9) . . ? N1 Pt1 I2 89.85(9) . . ? N1 Pt1 N4 177.50(13) . . ? N4 Pt1 I1 88.68(9) . . ? N4 Pt1 I2 92.50(9) . . ? Pt1 I1 Pt1 180.0 . 7_656 ? C3 N3 Pt1 109.4(2) . . ? C2 N2 Pt1 109.2(3) . . ? C1 N1 Pt1 109.1(3) . . ? C4 N4 Pt1 108.9(2) . . ? N1 C1 C2 108.6(3) . . ? N4 C4 C3 108.6(3) . . ? N2 C2 C1 108.1(3) . . ? N3 C3 C4 108.7(3) . . ? _shelx_res_file ; TITL a_120k_a.res in C2/c a_120k.res created by SHELXL-2018/3 at 13:40:55 on 08-Dec-2021 REM Old TITL a_120k_a.res in C2/c REM SHELXT solution in C2/c: R1 0.070, Rweak 0.004, Alpha 0.037 REM 0.899 for 170 systematic absences, Orientation as input REM Formula found by SHELXT: C8 I3 N4 Pt CELL 0.71073 21.6964 9.5333 13.5282 90 101.775 90 ZERR 4 0.0005 0.0002 0.0004 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Pt UNIT 32 128 24 32 8 L.S. 8 PLAN 10 SIZE 0.05 0.03 0.02 TEMP -153.15 BOND list 4 fmap 2 acta OMIT -7 1 6 OMIT -7 3 6 OMIT 7 3 6 OMIT 26 0 8 REM REM REM WGHT 0.031700 18.837400 FVAR 0.06714 PT1 5 0.620917 0.272506 0.453580 11.00000 0.00622 0.01027 = 0.00870 -0.00111 0.00132 0.00009 I1 3 0.750000 0.250000 0.500000 10.50000 0.00695 0.01086 = 0.00985 -0.00005 0.00150 0.00030 I2 3 0.484488 0.299784 0.411625 11.00000 0.00826 0.01806 = 0.01477 -0.00072 0.00145 0.00078 I4 3 0.500000 0.165946 0.750000 10.50000 0.01435 0.01848 = 0.01606 0.00000 0.00566 0.00000 I3 3 0.741911 0.120011 0.810637 11.00000 0.01701 0.03774 = 0.01871 0.01203 0.00576 0.00510 N3 4 0.617042 0.185763 0.591835 11.00000 0.01238 0.01649 = 0.01051 0.00084 0.00296 -0.00061 AFIX 23 H3A 2 0.655415 0.192389 0.633947 11.00000 -1.20000 H3B 2 0.588660 0.233327 0.620169 11.00000 -1.20000 AFIX 0 N2 4 0.626436 0.356428 0.315027 11.00000 0.01343 0.01736 = 0.01239 0.00370 0.00332 0.00194 AFIX 23 H2A 2 0.665085 0.338887 0.301411 11.00000 -1.20000 H2B 2 0.596933 0.316091 0.265732 11.00000 -1.20000 AFIX 0 N1 4 0.629347 0.479463 0.499169 11.00000 0.01245 0.01130 = 0.02002 -0.00333 0.00264 0.00133 AFIX 23 H1A 2 0.591861 0.511075 0.510664 11.00000 -1.20000 H1B 2 0.658582 0.487120 0.557613 11.00000 -1.20000 AFIX 0 N4 4 0.616483 0.065471 0.407075 11.00000 0.01263 0.01296 = 0.01594 -0.00549 0.00510 -0.00289 AFIX 23 H4A 2 0.577662 0.046552 0.369227 11.00000 -1.20000 H4B 2 0.645557 0.049390 0.368499 11.00000 -1.20000 AFIX 0 C1 1 0.648949 0.565779 0.418088 11.00000 0.01967 0.01407 = 0.02959 0.00364 0.00468 0.00165 AFIX 23 H1C 2 0.695099 0.559526 0.423929 11.00000 -1.20000 H1D 2 0.637736 0.665379 0.425333 11.00000 -1.20000 AFIX 0 C4 1 0.629248 -0.027540 0.498632 11.00000 0.02392 0.01344 = 0.02496 0.00330 0.00982 0.00090 AFIX 23 H4C 2 0.675186 -0.035405 0.524738 11.00000 -1.20000 H4D 2 0.612289 -0.122656 0.480681 11.00000 -1.20000 AFIX 0 C2 1 0.615611 0.510797 0.316794 11.00000 0.02289 0.01975 = 0.01953 0.00708 0.00251 0.00541 AFIX 23 H2C 2 0.569958 0.530742 0.306351 11.00000 -1.20000 H2D 2 0.632307 0.556919 0.262160 11.00000 -1.20000 AFIX 0 C3 1 0.598093 0.035408 0.578022 11.00000 0.02068 0.01538 = 0.02186 0.00032 0.00976 -0.00228 AFIX 23 H3C 2 0.551763 0.028110 0.556722 11.00000 -1.20000 H3D 2 0.611244 -0.015863 0.642523 11.00000 -1.20000 AFIX 0 HKLF 4 REM a_120k_a.res in C2/c REM wR2 = 0.0624, GooF = S = 1.047, Restrained GooF = 1.047 for all data REM R1 = 0.0254 for 3996 Fo > 4sig(Fo) and 0.0266 for all 4177 data REM 111 parameters refined using 0 restraints END WGHT 0.0317 18.8260 REM Highest difference peak 2.802, deepest hole -2.293, 1-sigma level 0.281 Q1 1 0.7618 0.1993 0.8256 11.00000 0.05 2.80 Q2 1 0.6102 0.2550 0.5428 11.00000 0.05 1.55 Q3 1 0.7438 0.0399 0.7881 11.00000 0.05 1.40 Q4 1 0.7088 0.2013 0.4430 11.00000 0.05 1.30 Q5 1 0.6163 0.7326 0.2953 11.00000 0.05 1.28 Q6 1 0.5864 0.2708 0.4594 11.00000 0.05 1.28 Q7 1 0.5150 0.3012 0.4115 11.00000 0.05 1.26 Q8 1 0.6319 0.2652 0.3718 11.00000 0.05 1.21 Q9 1 0.5703 0.2453 0.4049 11.00000 0.05 1.20 Q10 1 0.6206 0.2657 0.1311 11.00000 0.05 1.19 ; _shelx_res_checksum 15924 _shelx_hkl_file ; 0 0 -3 0.73 0.34 0 0 3 0.24 0.37 0 0 -4 611.08 21.48 0 0 4 576.44 21.47 0 0 -5 0.63 0.37 0 0 5 0.72 0.50 0 0 -5 1.80 0.48 0 0 6 174.68 7.07 0 0 -6 190.87 6.88 0 0 -6 183.08 7.07 0 0 -7 0.34 0.40 0 0 -7 0.62 0.56 0 0 7 0.49 0.57 0 0 -8 652.57 23.52 0 0 8 624.08 23.81 0 0 -8 671.03 23.82 0 0 9 0.47 0.69 0 0 -9 0.61 0.70 0 0 10 20.78 1.50 0 0 -10 20.18 1.49 0 0 11 0.29 0.77 0 0 -11 0.93 0.88 0 0 12 47.21 2.61 0 0 -12 50.92 2.68 0 0 -13 0.13 0.98 0 0 -14 226.07 9.13 0 0 -14 232.69 9.73 0 0 -15 -0.05 1.47 0 0 -15 1.17 1.05 0 0 -16 91.72 3.78 0 0 -16 93.27 4.58 0 0 -17 0.46 1.17 0 0 -17 0.15 1.08 0 0 -17 1.90 1.74 0 0 -18 16.15 2.33 0 0 -19 0.73 1.80 0 -2 0 4267.71 141.92 0 -2 0 3634.15 141.98 0 2 -1 2422.34 81.85 0 -2 1 2167.92 81.93 0 2 -1 2244.91 81.93 0 2 -2 1495.70 54.60 0 2 2 1421.85 54.86 0 2 -2 1619.09 54.63 0 2 -3 3.10 0.37 0 2 3 2.55 0.89 0 2 4 211.20 7.81 0 2 4 224.45 8.02 0 2 5 209.91 8.83 0 -2 -5 225.43 9.04 0 2 5 225.30 9.05 0 2 -5 245.43 8.52 0 -2 -6 333.45 12.96 0 2 6 309.59 12.90 0 2 -6 353.76 12.44 0 2 -7 103.53 3.80 0 -2 -7 102.31 4.33 0 2 -7 86.98 3.44 0 2 7 99.58 4.30 0 2 -7 90.29 3.43 0 2 -8 95.62 3.74 0 2 -8 83.71 3.31 0 2 8 92.51 4.18 0 -2 -8 89.73 4.18 0 2 -8 85.79 3.31 0 2 -9 178.72 6.46 0 2 -9 187.25 6.94 0 -2 -9 195.13 7.48 0 2 9 177.96 7.37 0 2 -10 184.51 6.36 0 2 -10 198.57 6.95 0 2 10 198.42 7.44 0 -2 -10 203.68 7.45 0 -2 -11 1.62 1.20 0 2 -11 2.12 0.45 0 2 -11 1.35 0.95 0 2 -11 0.96 0.44 0 2 11 0.94 1.16 0 2 -12 9.23 0.69 0 -2 -12 10.84 1.61 0 2 -12 9.03 1.27 0 2 -12 7.37 0.66 0 2 12 9.39 1.51 0 2 -13 88.81 3.66 0 2 13 81.28 3.90 0 -2 -13 90.75 4.06 0 -2 -14 78.70 4.23 0 2 -14 79.97 3.97 0 2 14 76.99 4.17 0 -2 -15 129.22 6.08 0 2 -15 132.68 5.82 0 2 15 123.09 5.98 0 -2 -16 2.41 1.50 0 -2 -16 2.07 1.94 0 2 -16 1.14 1.27 0 2 16 1.70 1.24 0 -2 -17 38.64 2.78 0 -2 -17 38.34 3.33 0 2 -17 34.65 2.54 0 -2 -18 31.19 3.29 0 -2 -18 32.03 2.62 0 -2 -19 138.00 7.22 0 -4 0 763.07 26.35 0 -4 0 711.36 26.50 0 4 0 684.37 26.47 0 -4 -1 875.47 29.23 0 -4 1 843.86 28.97 0 -4 1 779.77 29.15 0 4 1 737.92 29.29 0 -4 -1 765.92 29.29 0 4 -1 767.90 29.12 0 -4 2 3228.10 121.48 0 -4 2 3210.68 121.67 0 -4 -2 3175.19 122.00 0 4 -2 3457.67 121.71 0 4 -3 888.04 30.83 0 -4 3 842.52 30.95 0 4 3 777.97 31.33 0 4 -3 866.45 30.96 0 4 -4 185.00 6.69 0 -4 4 173.10 6.70 0 4 -4 178.34 6.71 0 4 -5 787.41 29.26 0 -4 5 771.70 29.14 0 4 -5 882.57 29.19 0 4 5 808.22 30.05 0 4 5 771.14 29.89 0 4 6 20.56 1.85 0 -4 -6 21.50 1.98 0 4 -6 22.16 1.02 0 4 6 18.15 1.67 0 -4 -7 49.42 3.01 0 4 7 48.70 3.01 0 4 7 49.53 2.83 0 -4 -8 11.93 1.64 0 4 8 13.32 1.66 0 4 8 12.02 1.46 0 -4 -9 1.46 1.29 0 4 9 3.49 1.31 0 -4 -10 189.67 8.22 0 4 10 182.20 8.18 0 -4 -11 100.17 5.16 0 4 11 93.71 5.02 0 4 12 54.06 3.62 0 4 -12 54.12 2.32 0 4 -12 57.39 2.32 0 -4 -12 61.79 3.77 0 4 13 73.62 4.30 0 4 -13 69.02 2.89 0 4 14 24.24 2.58 0 4 -14 24.42 1.33 0 -4 -14 28.42 2.66 0 4 15 22.19 2.54 0 4 -15 19.53 1.19 0 -4 -15 24.85 2.55 0 -4 -16 40.56 3.35 0 4 16 33.29 3.03 0 -4 -17 34.54 3.15 0 4 17 35.15 3.16 0 4 18 178.58 8.96 0 -4 -18 222.57 9.30 0 -6 0 178.27 7.01 0 -6 0 164.54 7.23 0 6 0 168.91 7.26 0 -6 1 2.10 0.81 0 -6 -1 0.86 0.98 0 -6 1 1.84 0.98 0 -6 -1 1.30 1.05 0 6 -1 1.36 1.02 0 6 1 1.85 1.13 0 -6 2 743.53 27.46 0 -6 2 730.59 27.78 0 -6 -2 752.59 28.16 0 6 -2 764.13 27.85 0 6 2 663.83 28.01 0 -6 -3 1470.77 49.61 0 -6 3 1317.08 49.16 0 6 3 1254.72 49.61 0 -6 -3 1363.11 49.71 0 6 -3 1462.96 49.24 0 6 3 1240.66 49.58 0 -6 4 92.75 3.76 0 6 -4 103.33 4.05 0 -6 4 97.36 4.25 0 6 4 93.39 4.81 0 6 -4 102.90 4.29 0 -6 -4 90.58 4.83 0 6 -5 877.19 30.62 0 -6 5 774.98 30.75 0 6 5 794.21 31.55 0 6 -5 901.87 30.82 0 6 -6 199.46 7.06 0 -6 6 169.71 7.06 0 6 6 172.11 7.95 0 6 6 165.28 8.04 0 6 -6 189.20 7.11 0 -6 7 14.36 1.01 0 6 -7 17.88 1.19 0 6 7 19.13 2.15 0 -6 -7 15.21 2.00 0 6 -7 19.01 1.09 0 6 7 18.12 1.90 0 6 -8 106.02 4.32 0 6 8 101.16 5.41 0 -6 -8 101.79 5.44 0 6 8 103.37 5.23 0 6 -9 43.66 2.18 0 6 9 38.58 2.87 0 6 9 40.64 3.21 0 -6 -9 43.72 3.29 0 6 -10 8.74 1.12 0 -6 -10 8.72 1.91 0 6 10 8.78 1.90 0 6 -11 46.15 2.52 0 -6 -11 50.38 3.67 0 6 11 52.00 3.74 0 6 -11 48.79 2.68 0 6 12 251.01 11.55 0 6 -12 262.24 10.25 0 -6 -13 20.91 2.68 0 6 13 17.54 2.50 0 6 -13 16.28 1.29 0 6 14 9.10 2.32 0 -6 -14 10.96 2.28 0 6 15 4.55 2.03 0 -6 -15 6.72 2.22 0 6 16 2.08 2.12 0 -6 -16 1.14 1.99 0 -8 0 150.23 6.33 0 -8 0 141.87 6.65 0 8 0 140.82 6.87 0 8 0 144.37 6.65 0 -8 -1 41.49 2.60 0 -8 1 38.04 2.33 0 -8 -1 37.66 2.82 0 -8 1 36.40 2.73 0 8 1 36.94 2.84 0 8 -1 37.03 2.64 0 -8 2 35.36 2.22 0 -8 -2 39.48 2.69 0 -8 2 40.25 2.66 0 -8 -2 39.50 2.96 0 8 -2 40.93 2.71 0 8 2 34.43 2.82 0 -8 -3 755.96 26.03 0 -8 3 636.86 25.58 0 -8 -3 705.39 26.26 0 8 3 624.40 26.14 0 8 3 647.56 26.15 0 8 -3 739.50 25.75 0 -8 4 234.54 9.32 0 -8 -4 286.95 10.61 0 -8 4 232.71 9.92 0 -8 -4 258.95 10.77 0 8 4 239.18 10.65 0 8 4 236.54 10.63 0 8 -4 273.77 10.08 0 -8 -5 309.88 11.56 0 -8 -5 279.02 11.64 0 -8 5 248.48 10.61 0 8 5 264.96 11.55 0 8 -5 292.77 10.76 0 8 5 237.93 11.38 0 -8 -6 770.99 25.65 0 8 6 646.37 25.39 0 8 -6 701.90 24.42 0 -8 6 585.00 24.26 0 -8 -7 337.06 12.76 0 8 7 302.95 12.56 0 8 -7 328.65 11.39 0 8 8 52.69 3.79 0 8 -8 58.14 2.40 0 8 8 50.12 3.58 0 -8 -9 9.30 2.18 0 8 9 10.42 2.15 0 8 9 8.59 1.89 0 8 -9 10.00 1.72 0 -8 -10 1.08 1.85 0 8 -10 2.25 1.36 0 8 10 1.02 1.87 0 8 -11 9.26 0.77 0 -8 -11 16.02 2.55 0 8 -11 16.52 1.76 0 8 11 15.05 2.59 0 -8 -12 120.59 5.49 0 8 -12 113.94 3.87 0 8 12 115.47 5.36 0 8 -13 99.32 3.30 0 8 13 101.20 5.05 0 -8 -13 109.41 5.27 0 -10 0 -0.19 1.31 0 -10 0 1.13 1.48 0 10 0 1.26 1.57 0 10 0 1.56 1.66 0 -10 -1 56.77 3.35 0 -10 1 50.50 3.07 0 -10 -1 53.54 3.75 0 -10 1 54.37 3.61 0 10 -1 51.81 3.92 0 10 1 53.07 3.85 0 10 1 53.58 3.80 0 10 -1 59.22 3.73 0 -10 2 9.10 1.34 0 -10 2 7.27 1.28 0 -10 -2 10.60 1.84 0 -10 -2 11.26 2.09 0 -10 2 9.26 1.85 0 10 -2 10.61 2.17 0 10 2 10.77 2.16 0 10 -2 8.27 1.76 0 -10 3 280.48 11.47 0 -10 -3 309.38 12.42 0 -10 3 281.70 12.11 0 -10 -3 301.00 12.80 0 10 -3 311.55 12.83 0 10 -3 320.20 12.29 0 10 3 301.22 12.80 0 -10 4 164.43 6.92 0 -10 -4 194.74 8.28 0 -10 4 168.79 7.69 0 -10 -4 175.28 8.53 0 10 -4 184.21 8.38 0 10 4 178.04 8.52 0 10 4 178.19 8.54 0 10 -4 193.12 7.85 0 -10 -5 169.56 6.91 0 -10 -5 149.92 7.08 0 -10 5 136.52 5.93 0 10 -5 157.26 6.89 0 10 5 152.90 7.08 0 10 -5 169.50 6.21 0 10 5 150.30 7.06 0 -10 -6 109.51 5.84 0 -10 -6 109.33 6.06 0 -10 6 87.78 4.74 0 10 6 97.69 5.84 0 10 -6 115.26 5.77 0 10 -6 115.65 5.00 0 10 6 97.20 5.87 0 -10 -7 542.72 19.76 0 -10 -7 528.82 20.02 0 10 -7 531.89 18.42 0 10 7 490.17 19.72 0 10 -7 528.30 19.41 0 10 7 481.01 19.78 0 -10 -8 78.77 4.86 0 10 8 68.59 4.62 0 10 -8 72.26 3.24 0 10 -8 75.04 4.30 0 10 9 6.70 2.93 0 10 -9 3.58 1.75 0 10 -9 2.93 0.83 0 -10 -9 4.76 2.38 0 -10 9 1.79 0.69 0 -10 -10 53.59 4.20 0 -10 -10 52.74 4.27 0 10 -10 49.35 3.54 0 10 10 47.41 4.07 0 10 -11 7.43 1.81 0 10 -12 0.09 1.60 0 -12 0 16.04 2.02 0 -12 0 14.37 1.87 0 -12 0 16.99 2.54 0 12 0 14.47 2.66 0 12 0 17.78 2.50 0 -12 -1 1.20 1.53 0 -12 1 1.86 1.26 0 -12 1 1.31 1.17 0 -12 -1 1.08 1.41 0 -12 1 0.72 1.84 0 -12 -1 1.19 1.94 0 12 -1 0.52 2.16 0 12 1 1.37 2.16 0 12 -1 1.99 1.91 0 12 1 4.44 2.20 0 -12 2 1.67 1.14 0 -12 -2 1.96 1.65 0 -12 2 1.31 1.69 0 -12 -2 1.80 2.08 0 12 -2 0.88 2.11 0 12 2 2.16 2.20 0 12 -2 0.97 1.90 0 12 2 1.66 2.19 0 -12 3 36.56 2.35 0 -12 -3 40.92 3.24 0 -12 -3 46.60 3.89 0 -12 3 36.91 3.03 0 12 -3 44.46 3.71 0 12 -3 41.24 3.25 0 12 3 42.68 3.73 0 -12 -4 118.46 6.02 0 -12 4 96.04 5.45 0 -12 -4 108.16 6.43 0 12 -4 118.87 6.38 0 12 -4 113.07 5.67 0 12 4 112.44 6.46 0 -12 -5 154.14 7.36 0 -12 5 125.52 6.53 0 -12 -5 144.33 7.77 0 12 -5 145.41 7.58 0 12 -5 154.70 6.83 0 12 5 149.42 7.78 0 12 -6 15.50 2.04 0 12 -6 15.70 2.87 0 -12 -6 21.48 2.82 0 -12 6 14.13 1.76 0 -12 -7 255.59 11.44 0 12 -7 245.66 11.30 0 12 -7 251.43 10.20 0 12 -8 179.31 8.67 0 12 -9 148.02 7.53 0 12 -10 8.73 2.33 1 -1 -19 27.26 3.09 1 -1 -18 14.36 1.85 1 1 -18 16.42 2.09 1 -1 -18 16.91 2.47 1 1 -17 63.65 2.70 1 -1 -17 64.65 3.48 1 1 -17 61.87 3.68 1 -1 -17 64.67 4.10 1 -1 -16 0.33 1.29 1 1 -16 1.03 0.88 1 -1 -16 1.23 1.64 1 1 -16 0.54 1.39 1 1 -16 0.16 0.86 1 1 -15 11.70 1.24 1 -1 -15 10.15 1.66 1 1 -15 12.70 1.78 1 1 -15 9.95 1.18 1 -1 -14 7.82 1.49 1 1 -14 8.46 1.07 1 1 -14 8.43 1.51 -1 1 14 7.07 1.42 1 1 -14 4.71 0.95 1 1 -13 28.23 2.11 -1 1 13 26.12 2.01 1 -1 -13 29.23 2.13 1 1 -13 25.26 1.62 1 1 -12 47.38 2.38 1 -1 -12 55.54 2.91 -1 1 12 50.75 2.87 1 1 -11 217.43 7.62 1 -1 -11 219.40 8.08 -1 1 11 204.02 8.05 1 1 -11 206.52 7.26 1 -1 -10 1.18 0.95 1 1 -10 0.40 0.60 -1 1 10 1.61 0.93 1 1 -10 1.01 0.49 1 -1 -9 247.64 9.96 1 1 -9 266.75 9.60 1 -1 -9 250.29 9.63 -1 1 9 239.90 9.95 1 -1 -8 157.28 6.47 1 1 -8 168.43 6.13 -1 1 8 147.11 6.43 1 -1 -8 151.23 6.17 1 1 -7 508.11 19.16 -1 1 7 548.03 19.57 1 -1 -7 499.53 19.26 1 -1 -6 67.57 3.11 1 1 -6 62.21 2.67 1 -1 -6 66.98 2.87 -1 1 6 65.32 3.05 1 1 -5 487.00 18.72 1 -1 -5 554.17 19.11 -1 1 5 504.93 19.07 1 1 -5 537.93 18.74 1 -1 -5 518.03 18.90 1 1 -4 595.80 22.05 1 -1 -4 622.29 22.38 -1 1 4 571.80 22.33 1 1 -4 647.90 22.06 1 -1 -4 608.26 22.24 1 1 -3 7827.18 285.47 -1 1 3 8332.00 285.77 1 -1 -3 8141.74 285.67 -1 1 2 263.83 9.93 1 1 -2 272.75 9.78 1 1 2 8.00 0.81 -1 1 -2 11.61 0.59 1 1 3 98.66 3.81 1 1 3 101.25 3.98 -1 1 -3 104.22 3.76 1 1 4 148.84 6.00 -1 -1 -4 160.60 6.23 1 1 4 159.08 6.21 -1 1 -4 170.33 6.05 -1 1 -5 416.77 15.19 1 1 5 405.44 15.59 -1 -1 -5 403.16 15.58 -1 1 -5 457.63 15.49 -1 1 -6 15.09 1.16 1 -1 6 16.32 0.89 -1 1 -6 16.99 0.88 -1 -1 -6 16.72 1.28 1 1 6 15.04 1.22 -1 1 -7 122.64 5.20 1 -1 7 128.30 4.89 -1 -1 -7 129.37 5.33 1 1 7 123.86 5.30 -1 1 -7 129.07 4.89 -1 1 -8 25.15 1.63 1 -1 8 23.57 1.29 -1 -1 -8 25.66 1.72 1 1 8 23.70 1.67 -1 1 -8 23.01 1.27 -1 1 -9 56.43 2.90 -1 1 -9 56.90 2.48 1 -1 9 54.76 2.47 -1 -1 -9 55.51 2.90 1 1 9 56.86 2.93 1 1 10 72.50 3.77 -1 1 -10 80.17 3.34 -1 -1 -10 80.22 3.84 -1 1 -10 78.76 3.81 1 1 11 344.23 14.00 -1 1 -11 364.19 13.52 -1 -1 -11 353.99 14.01 -1 1 -11 393.94 14.15 1 1 12 108.61 5.25 -1 -1 -12 122.89 5.38 -1 1 -12 123.06 4.86 -1 1 -12 116.24 5.40 -1 1 -13 39.06 1.98 -1 -1 -13 37.22 2.47 -1 1 -13 40.76 2.64 1 1 13 38.42 2.48 -1 -1 -13 39.65 2.95 -1 1 -13 30.56 1.88 -1 -1 -14 31.18 2.20 -1 1 -14 24.94 1.56 -1 1 -14 27.37 2.29 1 1 14 25.33 2.04 -1 1 -14 21.47 1.49 -1 -1 -14 24.43 2.53 -1 1 -15 2.11 0.84 -1 -1 -15 2.63 1.27 -1 -1 -15 1.98 1.71 -1 1 -15 2.44 1.43 1 1 15 1.92 1.13 -1 1 -15 3.19 0.84 -1 1 -16 38.04 1.79 -1 -1 -16 43.75 2.64 -1 1 -16 41.97 2.85 -1 -1 -16 39.57 3.18 -1 -1 -17 437.88 17.13 -1 -1 -17 459.38 18.00 -1 1 -17 449.08 17.52 -1 -1 -18 1.45 1.76 -1 1 -18 3.18 1.72 -1 -1 -19 512.53 20.42 1 -3 -18 54.05 3.76 1 -3 -18 56.44 4.27 -1 3 17 4.22 1.68 1 -3 -17 4.26 1.81 -1 3 16 15.83 2.13 1 -3 -16 20.85 2.34 -1 3 15 5.47 1.57 1 -3 -15 4.53 1.64 1 3 -15 4.00 1.13 -1 3 14 12.59 1.89 1 -3 -14 15.59 2.10 1 3 -14 16.55 1.44 1 3 -13 231.66 9.02 1 -3 -13 243.59 9.97 -1 3 13 220.55 9.82 1 3 -12 33.87 1.94 1 -3 -12 37.35 2.72 -1 3 12 34.19 2.68 1 3 -11 20.18 1.35 -1 3 11 20.30 2.07 1 -3 -11 19.69 2.07 1 -3 -10 1.12 1.11 1 3 -10 3.03 0.67 -1 3 10 1.95 1.20 1 3 -9 81.60 3.27 -1 3 9 71.30 4.04 1 -3 -9 80.28 4.10 1 3 -8 525.75 19.15 1 -3 -8 549.60 20.15 -1 3 8 518.67 20.08 1 3 -7 41.18 1.63 1 3 -7 39.42 1.66 1 3 -7 40.34 1.63 1 -3 -7 43.79 2.63 -1 3 7 40.95 2.59 -1 3 6 73.84 3.61 1 -3 -6 75.86 3.82 -1 3 6 75.40 3.79 1 3 -6 77.42 2.97 -1 -3 5 2388.30 93.63 -1 3 5 2599.76 94.41 1 -3 -5 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82.74 4.17 -10 -2 -4 89.27 4.27 10 -2 4 76.91 4.02 10 2 4 75.45 4.29 -10 2 -4 93.08 3.84 10 -2 5 4.95 0.87 10 2 5 6.73 1.26 10 -2 5 6.67 1.17 -10 2 -5 7.28 1.26 10 -2 5 5.46 0.77 -10 2 -5 6.99 0.93 -10 -2 -5 5.81 1.25 10 -2 6 29.97 1.75 10 2 6 31.10 2.24 -10 -2 -6 32.36 2.30 -10 2 -6 33.26 2.24 10 -2 6 28.24 2.09 -10 -2 -6 32.10 2.52 10 -2 6 28.09 1.54 -10 2 -6 30.32 1.80 10 -2 7 316.90 12.70 -10 -2 -7 393.07 13.59 -10 -2 -7 353.64 13.80 10 -2 7 332.25 13.31 -10 2 -7 374.37 13.43 -10 2 -7 331.67 12.75 10 2 7 318.98 13.33 -10 -2 -8 300.13 11.02 -10 -2 -8 279.01 11.32 -10 2 -8 295.36 10.91 -10 2 -8 260.23 10.11 10 -2 8 245.32 10.08 10 2 8 266.38 10.87 -10 -2 -9 412.88 13.61 10 2 9 378.90 13.48 10 -2 9 334.34 12.47 -10 2 -9 360.97 13.37 -10 -2 -9 380.64 14.00 -10 2 -10 0.85 0.63 -10 -2 -10 5.45 1.53 10 2 10 2.60 0.62 10 -2 10 2.55 0.62 10 2 10 1.58 1.25 -10 -2 -10 3.29 1.66 -10 2 -10 1.86 1.30 -10 -2 -11 8.87 2.02 -10 2 -11 8.94 1.63 -10 -2 -11 11.20 1.71 10 -2 11 7.74 0.71 10 2 11 7.80 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2.28 1.16 10 -4 -12 2.46 1.85 10 4 -11 601.69 22.03 10 -4 -11 585.62 23.25 10 4 -11 599.74 21.76 10 4 -11 618.19 22.53 10 4 -11 544.53 22.35 10 -4 -11 616.62 23.10 10 -4 -11 622.55 23.30 10 4 -10 84.60 3.84 10 -4 -10 80.36 4.80 10 4 -10 86.38 4.28 -10 4 10 83.01 4.83 10 -4 -10 88.81 4.74 10 -4 -10 96.35 4.97 10 4 -9 252.41 9.15 10 -4 -9 247.31 10.14 10 4 -9 260.94 9.66 -10 4 9 251.84 10.22 10 -4 -9 252.15 10.10 10 -4 -9 268.73 10.27 10 4 -8 2170.25 73.04 10 -4 -8 2010.53 73.92 10 4 -8 2178.28 73.54 10 -4 -8 2074.47 73.90 -10 4 8 2141.23 74.06 10 -4 -8 2248.00 74.10 10 4 -7 41.25 2.17 10 4 -7 40.24 2.53 -10 4 7 41.92 2.88 10 -4 -7 35.96 2.73 10 -4 -6 262.98 11.27 -10 -4 6 252.08 10.95 10 4 -5 639.97 20.44 -10 -4 5 518.89 19.74 10 4 -5 624.14 20.84 -10 -4 5 514.78 20.58 10 -4 -5 483.52 20.71 10 4 -4 1442.94 47.48 -10 -4 4 1229.17 46.85 10 4 -4 1414.81 47.85 -10 -4 4 1323.24 47.73 10 -4 -4 1239.39 47.77 10 4 -3 188.21 7.18 -10 -4 3 163.49 7.04 10 -4 -3 169.03 7.45 10 4 -3 174.05 7.36 10 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6.84 1.28 10 -6 -14 10.63 2.36 10 -6 -13 46.77 3.77 10 6 -13 35.51 2.30 -10 6 13 34.03 3.32 10 6 -13 26.30 2.11 10 -6 -13 41.38 3.60 10 -6 -12 126.45 6.76 -10 6 12 121.22 6.70 10 -6 -12 132.41 6.85 10 6 -12 125.38 5.63 10 -6 -11 600.35 23.35 -10 6 11 565.97 23.49 10 -6 -11 606.85 23.57 10 6 -11 604.94 22.46 -10 6 10 83.52 4.72 10 -6 -10 82.21 4.60 10 -6 -10 82.42 4.63 10 6 -10 87.13 3.92 10 6 -9 709.18 23.11 10 -6 -9 664.68 23.80 -10 6 9 683.08 23.98 10 6 -8 315.59 11.43 10 -6 -8 293.36 11.97 10 -6 -7 121.94 5.88 10 6 -7 123.36 5.37 10 -6 -7 104.41 5.63 -10 -6 7 95.48 5.16 10 -6 -6 183.65 7.58 10 6 -6 177.43 7.09 -10 -6 6 147.20 6.90 10 -6 -6 125.16 7.08 -10 -6 5 136.14 6.32 10 -6 -5 170.31 6.85 10 6 -5 160.79 6.49 10 -6 -5 143.04 6.64 -10 -6 4 794.77 25.84 -10 -6 4 719.05 25.22 -10 -6 4 692.42 24.32 10 -6 -4 912.75 26.36 10 6 -4 876.82 26.02 10 -6 -4 626.00 25.73 10 -6 -4 741.27 25.95 -10 -6 3 736.14 28.77 -10 6 3 882.84 29.57 10 -6 -3 831.02 29.45 -10 -6 3 789.17 29.27 10 6 -3 870.69 29.46 10 -6 -3 784.03 29.44 10 -6 -3 786.76 29.36 -10 -6 2 90.06 4.48 -10 6 2 96.25 4.87 10 -6 -2 105.83 4.98 -10 -6 2 95.69 4.85 10 6 -2 103.96 4.93 10 -6 -2 86.14 4.78 10 -6 -2 95.50 4.76 -10 -6 1 419.88 15.23 -10 6 1 401.11 15.42 10 -6 -1 406.45 15.41 10 6 -1 442.95 15.60 -10 -6 1 429.69 15.58 10 -6 -1 381.48 15.42 10 -6 -1 399.63 15.25 -10 6 0 243.61 10.09 10 6 0 241.36 10.20 -10 -6 0 249.10 10.24 10 -6 0 228.87 10.01 10 -6 0 238.84 9.86 -10 6 -1 100.22 4.99 -10 -6 -1 103.93 5.14 -10 -6 -1 91.92 4.87 10 -6 1 92.51 4.59 -10 -6 -2 266.88 10.81 10 -6 2 253.15 10.27 -10 6 -2 253.82 10.62 -10 -6 -3 128.17 5.60 10 -6 3 122.46 4.92 10 -6 3 118.76 4.82 -10 6 -3 118.38 5.29 -10 -6 -4 31.78 2.65 10 -6 4 31.01 2.07 -10 6 -4 34.43 2.46 10 -6 4 36.17 1.99 10 6 4 27.14 2.52 -10 -6 -5 12.33 1.98 10 -6 5 11.60 1.33 -10 6 -5 13.55 1.75 10 6 5 11.32 1.96 -10 -6 -5 10.11 1.92 10 -6 5 5.80 0.97 10 -6 5 13.24 1.16 -10 -6 -6 213.83 7.87 10 -6 6 183.79 6.42 -10 6 -6 196.35 7.22 -10 -6 -6 191.68 7.69 10 6 6 189.69 7.64 10 -6 6 194.10 5.99 -10 6 -7 12.41 1.82 -10 -6 -7 11.20 2.08 10 -6 7 5.18 0.55 10 -6 7 8.55 1.12 -10 -6 -7 14.13 2.17 10 -6 7 10.05 0.63 10 6 7 9.74 2.02 -10 6 -8 38.60 2.88 -10 -6 -8 38.94 3.32 10 -6 8 34.70 2.16 10 6 8 36.67 3.14 -10 6 -9 8.01 1.80 -10 -6 -9 6.59 2.08 10 6 9 8.67 1.64 10 6 9 7.46 2.09 -10 -6 -10 34.28 3.20 -10 6 -10 26.98 2.59 -10 -6 -10 31.02 3.08 10 6 10 26.75 2.40 10 6 10 30.04 3.04 -10 -6 -11 627.67 22.33 -10 6 -11 547.49 21.31 10 6 11 474.08 20.75 10 6 11 534.97 21.67 -10 -6 -11 619.43 21.99 -10 -6 -12 186.51 8.64 -10 -6 -12 187.54 8.31 10 6 12 161.35 8.03 10 6 13 122.36 6.83 -10 -6 -13 139.34 7.03 10 6 14 71.63 4.92 -10 -6 -14 89.15 5.30 10 8 -13 164.99 7.94 -10 8 13 270.44 10.47 10 -8 -13 289.96 10.68 10 8 -13 202.05 8.11 -10 8 12 220.14 10.19 10 -8 -12 236.00 10.26 -10 8 11 327.05 13.26 10 8 -11 300.89 11.67 10 -8 -11 346.02 13.29 10 -8 -11 338.86 13.30 -10 -8 10 48.11 3.14 10 -8 -10 62.71 4.33 -10 8 10 50.92 4.10 10 8 -10 62.42 3.42 10 -8 -9 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180.38 8.89 -10 10 -9 184.53 8.18 10 12 -8 5.92 2.18 10 12 -7 9.30 2.19 -10 -12 7 8.50 1.92 10 12 -6 6.25 2.27 -10 -12 6 3.26 1.80 10 -12 -5 1.41 2.16 -10 -12 5 0.81 1.86 10 12 -5 0.37 2.10 -10 -12 4 6.24 2.20 -10 -12 4 3.40 1.02 10 -12 -4 7.84 2.44 10 -12 -4 7.67 2.47 -10 12 4 7.66 2.43 10 12 -4 7.27 2.39 -10 -12 3 48.97 3.12 10 -12 -3 48.73 4.04 -10 -12 3 49.74 4.00 -10 12 3 50.34 4.14 10 -12 -3 54.95 4.16 10 12 -3 60.42 4.23 -10 -12 2 167.93 7.89 10 -12 -2 172.94 8.58 -10 12 2 181.40 8.77 10 12 -2 194.00 8.96 10 -12 -2 192.60 8.93 -10 -12 2 180.21 8.89 -10 -12 1 229.54 10.55 -10 -12 1 251.82 11.48 -10 12 1 252.98 11.19 10 12 -1 276.47 11.65 10 -12 -1 250.66 11.15 -10 12 0 4.13 2.18 -10 -12 0 2.92 1.23 10 -12 0 2.58 2.03 -10 -12 -1 189.19 8.07 10 -12 1 183.14 8.60 -10 -12 -2 93.14 4.77 10 -12 2 81.59 4.84 -10 -12 -2 90.11 5.31 -10 -12 -3 69.51 4.05 -10 -12 -3 63.33 4.52 10 -12 3 57.65 3.75 -10 -12 -4 14.81 2.48 -10 -12 -5 31.20 3.16 -10 -12 -6 19.87 3.03 11 -1 -19 53.58 3.60 11 -1 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9.51 11 -5 -8 230.16 9.53 11 5 -7 832.94 27.85 11 5 -7 836.29 27.25 11 -5 -7 796.84 28.22 11 5 -6 251.46 8.95 11 5 -6 259.39 9.55 -11 -5 6 197.58 9.17 11 -5 -6 176.60 9.30 -11 -5 5 201.68 8.43 11 5 -5 231.70 8.18 -11 -5 5 212.64 7.26 11 -5 -5 182.20 8.52 11 5 -5 237.74 8.65 -11 5 5 115.67 7.96 11 -5 -5 156.08 8.30 -11 -5 4 543.58 20.42 -11 -5 4 493.17 19.91 11 5 -4 616.88 20.13 -11 -5 4 508.10 19.32 11 -5 -4 613.70 20.73 11 5 -4 605.74 20.54 11 -5 -4 431.38 20.32 11 -5 -4 509.95 20.44 -11 -5 3 12.89 1.71 11 5 -3 12.63 1.50 -11 -5 3 10.26 1.39 -11 5 3 9.53 1.58 11 -5 -3 12.06 1.74 11 5 -3 12.92 1.75 11 -5 -3 10.45 1.64 11 -5 -3 10.29 1.67 -11 -5 2 127.15 6.15 11 5 -2 145.47 6.04 -11 -5 2 127.83 5.91 11 -5 -2 128.79 6.17 -11 5 2 129.17 6.19 11 5 -2 142.27 6.27 11 -5 -2 131.07 6.19 11 -5 -2 126.28 6.04 11 5 -1 64.36 3.43 -11 -5 1 57.98 3.38 -11 5 1 60.93 3.56 -11 -5 1 58.84 3.53 11 5 -1 63.19 3.62 11 -5 -1 54.58 3.46 11 -5 -1 59.38 3.43 -11 -5 0 113.84 5.35 -11 5 0 111.27 5.42 -11 -5 0 118.85 5.61 11 -5 0 108.09 5.33 11 -5 0 108.32 5.19 11 -5 1 33.73 2.28 -11 5 -1 32.91 2.50 11 -5 1 30.54 2.37 11 -5 1 33.54 2.24 11 -5 2 10.20 1.34 11 -5 2 10.01 1.39 -11 5 -2 8.68 1.57 11 -5 2 9.05 1.46 11 -5 2 8.89 1.32 11 -5 3 493.93 17.91 -11 -5 -3 529.24 18.55 -11 5 -3 499.09 18.29 11 5 3 488.22 18.44 11 -5 3 497.78 17.97 11 -5 3 479.21 17.68 -11 -5 -4 2.86 1.54 11 -5 4 1.67 1.06 -11 5 -4 1.53 1.34 11 5 4 1.50 1.38 -11 -5 -4 2.95 1.43 11 -5 4 0.98 0.87 11 -5 4 1.89 0.81 -11 -5 -5 99.98 4.77 -11 5 -5 90.30 4.42 -11 -5 -5 97.03 4.72 11 5 5 89.29 4.59 11 -5 5 96.15 3.61 -11 5 -6 20.49 2.14 11 -5 6 15.39 1.21 -11 -5 -6 19.70 2.31 11 -5 6 19.20 1.70 11 5 6 20.07 2.25 11 -5 6 18.26 1.25 -11 5 -7 2.75 1.53 11 -5 7 3.12 1.05 11 -5 7 3.04 0.57 11 5 7 4.25 1.64 11 -5 7 4.03 0.61 -11 -5 -7 2.61 1.55 11 -5 8 436.87 18.05 11 5 8 490.52 19.08 -11 -5 -9 296.66 12.75 -11 -5 -9 324.79 12.63 -11 -5 -10 338.26 13.29 11 5 10 300.72 12.78 -11 -5 -10 343.21 12.99 -11 -5 -11 305.24 12.51 11 5 11 248.40 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10.10 20 -4 -10 309.32 10.34 20 -4 -9 4.82 2.15 20 4 -9 5.60 2.03 20 4 -9 4.21 1.67 -20 -4 9 1.79 1.72 -20 -4 8 78.04 3.48 -20 4 8 68.81 4.40 20 -4 -8 66.66 4.41 20 4 -8 71.79 4.51 -20 4 7 40.73 3.21 -20 -4 7 35.21 2.25 20 4 -7 38.16 3.14 20 -4 -7 41.99 3.30 20 4 -6 48.66 3.27 -20 -4 6 41.60 2.63 -20 4 6 38.25 3.28 20 4 -6 45.55 3.47 20 -4 -6 32.82 3.24 20 -4 -6 48.05 3.61 -20 -4 6 32.78 3.20 20 4 -5 39.56 3.03 -20 4 5 31.35 3.01 -20 -4 5 32.65 2.36 20 4 -5 39.68 3.18 20 -4 -5 30.43 2.97 20 -4 -5 40.25 3.22 -20 -4 5 27.00 2.93 20 4 -4 3.73 1.65 -20 4 4 9.68 2.41 -20 -4 4 2.94 1.20 20 4 -4 2.90 1.76 20 -4 -4 5.72 1.93 -20 -4 4 3.03 1.76 20 -4 -4 9.41 2.58 20 4 -3 186.85 7.84 20 -4 -3 185.67 7.96 20 -4 -3 141.35 7.38 20 -4 -3 177.74 7.79 -20 -4 3 119.17 7.29 -20 4 3 159.45 7.71 -20 -4 3 152.26 6.99 20 -4 -2 102.85 5.37 20 4 -2 98.57 5.27 -20 -4 2 81.10 4.60 20 -4 -2 76.74 4.92 20 -4 -2 97.36 5.19 20 -4 -1 20.05 2.42 20 4 -1 18.52 2.46 20 -4 -1 15.48 2.25 20 -4 -1 22.29 2.42 20 4 -1 15.35 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78.31 4.82 27 1 -5 61.67 4.69 27 -1 -5 63.38 4.62 -27 -1 4 1.88 1.92 -27 1 4 1.13 1.94 27 1 -4 3.18 2.14 27 -1 -4 0.67 1.90 -27 -1 3 11.81 2.31 -27 1 3 11.71 2.48 27 1 -3 13.00 2.54 27 -1 -3 11.38 2.50 -27 -1 3 12.16 2.56 -27 -1 2 16.74 2.62 -27 1 2 13.29 2.50 27 1 -2 15.94 2.73 27 1 -2 14.94 2.56 27 -1 -2 15.21 2.67 -27 -1 2 13.78 2.67 27 -1 -2 17.37 2.68 -27 1 1 19.44 2.84 -27 -1 1 23.05 2.94 27 1 -1 26.82 3.17 27 -1 -1 27.95 3.09 -27 -1 1 24.35 3.06 -27 1 0 1.13 2.04 -27 -1 0 0.29 2.14 27 1 0 0.88 2.01 27 -1 0 1.39 1.97 -27 -1 0 0.66 1.90 27 -1 0 1.33 1.96 -27 -1 -1 155.19 8.16 -27 1 -1 163.90 8.29 27 -1 1 166.12 8.06 27 1 1 157.18 8.13 27 1 1 154.57 8.16 27 -1 1 153.19 8.11 -27 -1 -1 157.73 8.08 -27 -1 -2 8.82 2.44 -27 -1 -2 7.17 2.49 27 1 2 7.33 2.34 27 -1 2 6.77 2.28 27 1 3 161.90 7.10 27 -1 3 152.83 6.79 -27 -1 -4 0.70 2.18 27 -1 4 0.39 1.95 27 1 4 0.70 2.12 27 -1 5 85.53 4.86 27 1 5 88.84 5.14 27 -1 6 79.13 4.87 27 3 -10 0.77 2.21 -27 -3 9 88.01 4.79 -27 3 8 141.91 7.22 -27 -3 8 116.66 6.11 -27 3 7 138.10 7.35 -27 -3 7 133.66 6.65 27 3 -6 36.11 3.46 27 -3 -6 22.67 3.08 27 -3 -6 33.21 3.39 -27 3 6 23.35 3.10 -27 -3 6 29.12 2.66 27 3 -5 10.28 2.38 27 -3 -5 11.22 2.53 27 -3 -5 5.56 2.24 -27 -3 5 3.85 2.48 27 -3 -5 10.36 2.50 -27 -3 5 9.34 2.03 -27 3 5 7.49 2.30 27 3 -4 8.11 2.32 27 -3 -4 7.41 2.50 -27 3 4 8.13 2.45 -27 -3 4 8.21 2.02 27 -3 -4 6.42 2.32 27 -3 -4 9.48 2.47 27 3 -3 6.41 2.35 27 -3 -3 5.89 2.34 -27 -3 3 5.94 2.02 -27 3 3 4.98 2.36 27 3 -3 7.65 2.35 27 -3 -3 4.90 2.18 -27 -3 3 5.78 2.30 27 -3 -3 6.65 2.36 27 3 -2 19.61 2.87 27 -3 -2 17.68 2.75 -27 3 2 15.47 2.81 -27 -3 2 17.71 2.50 27 3 -2 16.11 2.74 27 -3 -2 13.09 2.64 -27 -3 2 14.16 2.69 27 -3 -2 20.03 2.88 27 3 -1 5.29 2.27 27 -3 -1 5.93 2.29 -27 3 1 6.02 2.30 -27 -3 1 5.21 2.11 27 3 -1 6.83 2.43 27 -3 -1 5.18 2.16 -27 -3 1 3.88 2.23 27 -3 -1 4.26 2.26 27 -3 0 62.57 4.63 -27 -3 0 58.12 4.32 27 3 0 66.02 4.79 27 -3 0 73.16 4.74 27 -3 0 55.57 4.33 -27 -3 0 63.03 4.79 27 -3 1 208.26 10.00 -27 -3 -1 221.77 10.27 27 -3 1 222.55 10.11 27 -3 2 2.58 2.07 27 -3 2 0.78 2.06 27 -3 3 92.82 5.34 27 -3 3 79.95 5.18 27 -3 4 14.35 2.49 27 -3 4 10.55 2.31 27 -3 4 10.95 2.00 27 -3 5 2.25 2.00 27 -3 5 0.87 1.70 27 5 -10 117.12 6.43 27 5 -9 72.58 4.86 27 5 -8 29.19 3.14 -27 -5 7 228.82 10.22 27 5 -7 280.14 11.47 -27 -5 6 16.53 2.02 27 5 -6 20.76 3.03 -27 -5 5 1.49 1.41 27 5 -5 2.47 2.29 -27 -5 4 22.75 2.42 27 -5 -3 4.50 2.40 27 -5 -3 3.03 2.22 -27 -5 3 3.89 1.80 27 -5 -2 1.65 2.28 27 -5 -2 3.41 2.21 27 -5 -2 1.36 2.07 -27 -5 2 3.16 1.83 -27 -5 1 36.32 3.38 27 -5 -1 45.73 3.88 27 -5 -1 45.71 3.84 27 -5 -1 42.82 3.78 -27 -5 0 205.29 9.76 27 -5 0 211.09 9.93 27 -5 0 227.62 10.03 27 -5 0 202.37 9.88 27 -5 1 35.53 3.43 27 -5 1 37.57 3.47 27 -5 1 35.26 3.45 27 -5 2 6.17 2.31 27 -5 2 7.54 2.17 27 -5 2 5.55 2.17 27 -5 3 49.55 3.67 27 -5 3 47.78 3.66 27 -5 3 45.46 3.84 -27 -7 0 44.65 3.54 -28 0 10 3.76 2.09 -28 0 9 1.90 1.94 -28 0 8 43.79 3.70 -28 0 7 0.13 1.92 -28 0 6 23.50 2.93 -28 0 5 1.03 1.95 28 0 -5 -0.08 2.07 28 0 -5 -0.70 2.09 28 0 -4 45.92 3.93 -28 0 4 38.46 3.64 28 0 -4 49.34 4.11 -28 0 3 0.86 2.09 28 0 -3 0.08 2.10 -28 0 2 184.63 9.11 28 0 -2 187.47 9.24 -28 0 1 0.52 1.96 28 0 -1 0.60 2.06 -28 0 0 167.08 8.73 28 0 0 180.71 8.79 -28 0 -1 0.22 2.01 28 0 1 0.80 2.22 -28 0 -2 124.57 7.83 28 0 2 223.32 8.93 -28 0 -3 1.20 2.03 28 0 3 -0.99 2.24 -28 -2 10 16.36 2.21 -28 -2 9 12.80 2.13 -28 -2 8 27.10 2.79 -28 2 8 34.65 3.40 -28 2 7 1.77 2.11 -28 -2 7 0.36 1.76 -28 2 6 2.75 2.22 -28 -2 6 3.34 1.94 -28 -2 5 27.84 3.02 -28 2 5 28.35 3.29 -28 2 4 5.06 2.38 -28 -2 4 4.94 2.01 28 -2 -4 7.44 2.36 28 -2 -4 4.37 2.31 -28 -2 3 6.68 2.18 -28 2 3 9.85 2.52 28 -2 -3 7.24 2.26 28 -2 -3 10.78 2.58 28 -2 -2 113.09 6.89 -28 2 2 133.21 7.25 -28 -2 2 123.32 6.83 28 -2 -2 144.20 7.23 -28 -2 1 6.60 2.23 28 -2 -1 7.05 2.35 28 -2 -1 7.41 2.47 -28 -2 0 131.79 7.33 28 -2 0 146.72 7.46 28 -2 1 6.42 2.31 28 -2 2 56.35 4.22 28 -2 3 328.94 14.10 28 -2 4 144.32 7.46 28 -2 5 1.49 2.17 -28 -4 8 10.84 1.78 -28 -4 7 16.80 2.13 -28 -4 6 15.57 2.14 -28 -4 5 1.55 1.61 -28 -4 4 2.67 1.81 -28 -4 3 132.47 6.82 -28 -4 2 126.03 6.69 -28 -4 1 1.71 2.03 28 -4 -1 1.65 2.22 28 -4 -1 1.36 2.11 28 -4 0 121.93 6.62 28 -4 0 112.00 6.50 -28 -4 0 116.55 6.52 28 -4 0 116.42 6.61 28 -4 1 34.29 3.30 28 -4 1 35.44 3.47 28 -4 1 32.39 3.42 28 -4 2 23.90 2.85 28 -4 2 25.09 3.13 28 -4 2 24.17 2.99 28 -4 3 295.26 12.88 28 -4 3 297.19 13.02 28 -4 3 320.48 13.20 -28 -6 3 152.26 7.31 -28 -6 2 3.51 1.85 -28 -6 1 1.65 1.98 -29 -1 10 7.23 2.11 -29 -1 9 28.53 3.10 -29 -1 8 22.19 2.83 -29 -1 7 12.70 2.48 -29 1 7 12.96 2.59 -29 -1 6 2.26 2.02 -29 1 6 2.34 2.21 -29 -1 5 173.47 8.91 -29 1 5 208.83 9.47 -29 -1 4 1.32 2.08 -29 1 4 0.45 2.18 -29 -1 3 86.72 5.50 -29 -1 2 15.34 2.64 -29 -3 9 14.57 2.18 -29 -3 8 21.88 2.48 -29 -3 7 2.28 1.67 -29 -3 6 63.42 4.27 -29 -3 5 107.90 6.00 -29 -3 4 5.51 2.01 -29 -3 3 178.40 8.63 -29 -3 2 2.24 1.98 -29 -3 1 3.86 2.27 29 -3 3 415.08 16.91 -29 -5 4 4.17 1.77 -29 -5 3 106.03 5.79 -29 -5 2 120.88 6.53 -30 -2 9 35.49 3.25 -30 -2 8 111.40 6.04 -30 -2 7 10.16 2.29 -30 -2 6 149.85 7.67 -30 -2 5 24.51 3.01 -30 -2 4 45.59 3.91 -30 -4 5 26.55 2.84 -30 -4 4 15.34 2.48 -30 -4 3 326.24 13.94 -31 -3 6 259.63 11.49 0 0 0 0.00 0.00 TITL a_120K in C2/c REM C2/c (#15 in standard setting) CELL 0.71073 21.696395 9.533267 13.528183 90.0000 101.7752 90.0000 ZERR 13.00 0.000539 0.000206 0.000365 0.0000 0.0025 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N I Pt UNIT 52.00 208.00 52.00 39.00 13.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 48243 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: ; _oxdiff_exptl_absorpt_empirical_full_max 3.423 _oxdiff_exptl_absorpt_empirical_full_min 0.778