####################################################################### # # 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 2302389' 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. ; _audit_creation_date 2022-01-08 _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 '[Pt(en)2]I2' _chemical_formula_moiety 'C4 H16 N4 Pt, 2(I)' _chemical_formula_sum 'C4 H16 I2 N4 Pt' _chemical_formula_weight 569.10 _chemical_melting_point ? _chemical_oxdiff_formula 'Pt N4 C4 H16 I2' 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 triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.3241(2) _cell_length_b 7.4380(3) _cell_length_c 8.6793(4) _cell_angle_alpha 110.381(4) _cell_angle_beta 97.794(4) _cell_angle_gamma 101.935(4) _cell_volume 307.04(2) _cell_formula_units_Z 1 _cell_measurement_reflns_used 7321 _cell_measurement_temperature 120 _cell_measurement_theta_max 32.0820 _cell_measurement_theta_min 3.1570 _shelx_estimated_absorpt_T_max 0.393 _shelx_estimated_absorpt_T_min 0.291 _exptl_absorpt_coefficient_mu 16.413 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.50543 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 3.078 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 252 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.07 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0396 _diffrn_reflns_av_unetI/netI 0.0221 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.878 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 8900 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.878 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.167 _diffrn_reflns_theta_min 3.037 _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 0.989 _diffrn_measured_fraction_theta_max 0.878 _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 -86.00 -61.00 0.50 0.50 -- -0.90 45.00 47.59 50 2 \w -39.00 3.00 0.50 0.50 -- -0.90 45.00 47.59 84 3 \w 22.00 88.00 0.50 0.50 -- -0.90 45.00 47.59 132 4 \w -90.00 87.00 0.50 0.50 -- -0.90 45.00 90.00 354 5 \w -90.00 -56.00 0.50 0.50 -- -0.90 45.00 150.00 68 6 \w -12.00 88.00 0.50 0.50 -- -0.90 45.00 150.00 200 7 \w -90.00 88.00 0.50 0.50 -- -0.90 45.00 0.00 356 ; _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 0.0098079000 _diffrn_orient_matrix_UB_12 -0.0994202000 _diffrn_orient_matrix_UB_13 -0.0308447000 _diffrn_orient_matrix_UB_21 -0.0415086000 _diffrn_orient_matrix_UB_22 -0.0130811000 _diffrn_orient_matrix_UB_23 0.0705975000 _diffrn_orient_matrix_UB_31 -0.1331321000 _diffrn_orient_matrix_UB_32 -0.0336225000 _diffrn_orient_matrix_UB_33 -0.0455608000 _diffrn_oxdiff_digest_frames ; 01977dbeb5d471b85fe97d76bdb44d3353012446aac ; _diffrn_oxdiff_digest_hkl ; 013d59219375fef35efc3cf3725c10eb299f73 ; _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 1871 _reflns_number_total 1886 _reflns_odcompleteness_completeness 99.12 _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 1.121 _refine_diff_density_min -1.201 _refine_diff_density_rms 0.184 _refine_ls_extinction_coef 0.0222(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 53 _refine_ls_number_reflns 1886 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0166 _refine_ls_R_factor_gt 0.0160 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+0.0491P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0407 _refine_ls_wR_factor_ref 0.0411 _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: N1(H1A,H1B), N2(H2A,H2B), C1(H1C,H1D), C2(H2C,H2D) ; _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 0.500000 0.500000 0.500000 0.01109(6) Uani 1 2 d S T P . . I1 I 0.06294(3) 0.80683(2) 0.21861(2) 0.01698(6) Uani 1 1 d . . . . . N1 N 0.3798(4) 0.7540(3) 0.5934(3) 0.0164(4) Uani 1 1 d . . . . . H1A H 0.515932 0.863222 0.616927 0.020 Uiso 1 1 calc R . . . . H1B H 0.246260 0.752969 0.515440 0.020 Uiso 1 1 calc R . . . . N2 N 0.5088(4) 0.5054(3) 0.7389(3) 0.0159(4) Uani 1 1 d . . . . . H2A H 0.374169 0.405339 0.735629 0.019 Uiso 1 1 calc R . . . . H2B H 0.663229 0.486170 0.779912 0.019 Uiso 1 1 calc R . . . . C1 C 0.2884(5) 0.7623(4) 0.7503(3) 0.0207(5) Uani 1 1 d . . . . . H1C H 0.110193 0.670029 0.721475 0.025 Uiso 1 1 calc R . . . . H1D H 0.280728 0.899008 0.815880 0.025 Uiso 1 1 calc R . . . . C2 C 0.4833(5) 0.7019(4) 0.8519(3) 0.0199(5) Uani 1 1 d . . . . . H2C H 0.656335 0.803180 0.892478 0.024 Uiso 1 1 calc R . . . . H2D H 0.419968 0.689937 0.950897 0.024 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 0.01153(7) 0.01067(8) 0.01198(8) 0.00598(5) 0.00175(4) 0.00277(4) I1 0.01515(9) 0.01783(10) 0.02037(10) 0.01058(7) 0.00218(6) 0.00514(6) N1 0.0186(9) 0.0146(9) 0.0162(9) 0.0063(8) 0.0014(7) 0.0060(7) N2 0.0178(9) 0.0177(10) 0.0159(9) 0.0100(8) 0.0043(7) 0.0061(8) C1 0.0212(11) 0.0243(13) 0.0190(11) 0.0078(10) 0.0052(9) 0.0120(10) C2 0.0249(12) 0.0236(12) 0.0138(10) 0.0075(9) 0.0044(9) 0.0117(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 N1 2.051(2) . ? Pt1 N1 2.051(2) 2_666 ? Pt1 N2 2.0535(19) . ? Pt1 N2 2.0535(19) 2_666 ? N1 H1A 0.9100 . ? N1 H1B 0.9100 . ? N1 C1 1.492(3) . ? N2 H2A 0.9100 . ? N2 H2B 0.9100 . ? N2 C2 1.495(3) . ? C1 H1C 0.9900 . ? C1 H1D 0.9900 . ? C1 C2 1.509(3) . ? C2 H2C 0.9900 . ? C2 H2D 0.9900 . ? 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 N1 Pt1 N1 180.0 . 2_666 ? N1 Pt1 N2 97.01(8) . 2_666 ? N1 Pt1 N2 82.99(8) 2_666 2_666 ? N1 Pt1 N2 97.01(8) 2_666 . ? N1 Pt1 N2 82.99(8) . . ? N2 Pt1 N2 180.00(19) 2_666 . ? Pt1 N1 H1A 109.9 . . ? Pt1 N1 H1B 109.9 . . ? H1A N1 H1B 108.3 . . ? C1 N1 Pt1 108.86(15) . . ? C1 N1 H1A 109.9 . . ? C1 N1 H1B 109.9 . . ? Pt1 N2 H2A 109.7 . . ? Pt1 N2 H2B 109.7 . . ? H2A N2 H2B 108.2 . . ? C2 N2 Pt1 109.71(14) . . ? C2 N2 H2A 109.7 . . ? C2 N2 H2B 109.7 . . ? N1 C1 H1C 110.3 . . ? N1 C1 H1D 110.3 . . ? N1 C1 C2 107.3(2) . . ? H1C C1 H1D 108.5 . . ? C2 C1 H1C 110.3 . . ? C2 C1 H1D 110.3 . . ? N2 C2 C1 107.4(2) . . ? N2 C2 H2C 110.2 . . ? N2 C2 H2D 110.2 . . ? C1 C2 H2C 110.2 . . ? C1 C2 H2D 110.2 . . ? H2C C2 H2D 108.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Pt1 N1 C1 C2 42.9(2) . . . . ? Pt1 N2 C2 C1 38.4(2) . . . . ? N1 C1 C2 N2 -53.3(3) . . . . ? _shelx_res_file ; TITL a_120k_a.res in P-1 a_120k.res created by SHELXL-2018/3 at 16:01:27 on 08-Jan-2022 REM Old TITL a_120K in P-1 REM SHELXT solution in P-1: R1 0.069, Rweak 0.003, Alpha 0.025 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C2 N4 I1 Pt CELL 0.71073 5.3241 7.438 8.6793 110.381 97.794 101.935 ZERR 1 0.0002 0.0003 0.0004 0.004 0.004 0.004 LATT 1 SFAC C H I N Pt UNIT 4 16 2 4 1 L.S. 4 PLAN 5 SIZE 0.1 0.1 0.07 TEMP -153.15 MORE -1 BOND $H CONF fmap 2 acta OMIT 4 -5 9 OMIT 3 -5 11 REM REM REM WGHT 0.024200 0.049100 EXTI 0.022167 FVAR 5.61158 PT1 5 0.500000 0.500000 0.500000 10.50000 0.01153 0.01067 = 0.01198 0.00598 0.00175 0.00277 I1 3 0.062939 0.806831 0.218610 11.00000 0.01515 0.01783 = 0.02037 0.01058 0.00218 0.00514 N1 4 0.379844 0.753951 0.593449 11.00000 0.01861 0.01459 = 0.01616 0.00630 0.00140 0.00599 AFIX 23 H1A 2 0.515932 0.863222 0.616927 11.00000 -1.20000 H1B 2 0.246260 0.752969 0.515440 11.00000 -1.20000 AFIX 0 N2 4 0.508813 0.505432 0.738879 11.00000 0.01781 0.01775 = 0.01586 0.01004 0.00428 0.00609 AFIX 23 H2A 2 0.374169 0.405339 0.735629 11.00000 -1.20000 H2B 2 0.663229 0.486170 0.779912 11.00000 -1.20000 AFIX 0 C1 1 0.288352 0.762285 0.750267 11.00000 0.02125 0.02426 = 0.01897 0.00783 0.00518 0.01203 AFIX 23 H1C 2 0.110193 0.670029 0.721475 11.00000 -1.20000 H1D 2 0.280728 0.899008 0.815880 11.00000 -1.20000 AFIX 0 C2 1 0.483338 0.701898 0.851861 11.00000 0.02487 0.02360 = 0.01382 0.00747 0.00439 0.01174 AFIX 23 H2C 2 0.656335 0.803180 0.892478 11.00000 -1.20000 H2D 2 0.419968 0.689937 0.950897 11.00000 -1.20000 AFIX 0 HKLF 4 REM a_120k_a.res in P-1 REM wR2 = 0.0411, GooF = S = 1.067, Restrained GooF = 1.067 for all data REM R1 = 0.0160 for 1871 Fo > 4sig(Fo) and 0.0166 for all 1886 data REM 53 parameters refined using 0 restraints END WGHT 0.0242 0.0491 REM Highest difference peak 1.121, deepest hole -1.201, 1-sigma level 0.184 Q1 1 0.4595 0.6027 0.5412 11.00000 0.05 1.12 Q2 1 0.0774 0.8974 0.2819 11.00000 0.05 0.84 Q3 1 0.4058 0.4514 0.4373 11.00000 0.05 0.83 Q4 1 0.0987 0.7121 0.2068 11.00000 0.05 0.79 Q5 1 0.4061 0.4969 0.3939 11.00000 0.05 0.73 ; _shelx_res_checksum 25524 _shelx_hkl_file ; 0 0 -2 42083.1 1161.25 6 0 0 2 41512.6 1150.03 6 0 0 3 376819. 8598.34 7 0 0 -3 343691. 8630.20 6 0 0 -4 339643. 7910.44 6 0 0 4 339207. 7889.39 3 0 0 -4 305674. 7921.28 4 0 0 4 312224. 7817.63 7 0 0 -5 1532.07 224.759 3 0 0 5 1135.68 199.020 3 0 0 -5 1224.12 219.610 4 0 0 -5 1318.12 215.552 6 0 0 5 1080.02 193.837 7 0 0 -5 976.335 194.657 7 0 0 6 9900.66 568.810 7 0 0 -6 10073.6 604.764 7 0 0 -6 10653.0 625.763 6 0 0 -6 9365.98 625.057 4 0 0 -6 10535.8 617.205 3 0 0 6 11054.9 627.903 3 0 0 7 172909. 4762.96 3 0 0 7 173560. 4713.18 7 0 0 -7 171466. 4763.78 7 0 0 -7 181552. 4883.01 4 0 0 8 51196.7 1967.14 4 0 0 8 47382.8 1775.45 7 0 0 8 48305.7 1828.63 3 0 0 -8 52646.5 1944.92 4 0 0 9 1480.74 329.117 7 0 0 -9 1734.83 348.065 6 0 0 9 1440.81 374.604 4 0 0 9 1117.19 313.219 7 0 0 -9 2006.80 423.762 4 0 0 9 1163.44 315.774 3 0 0 10 36591.0 1573.67 1 0 0 -10 38588.9 1529.34 6 0 0 10 34862.0 1532.55 7 0 0 -10 36427.7 1664.09 4 0 0 10 34766.3 1573.53 3 0 0 10 33684.9 1497.68 7 0 0 10 35203.4 1655.00 4 0 0 -11 59158.0 2087.32 6 0 1 -11 676.394 257.946 6 0 1 -10 62933.7 2344.10 4 0 -1 10 62661.2 2226.70 7 0 -1 10 64240.2 2209.00 7 0 -1 10 62977.3 2354.11 4 0 1 -10 69625.5 2170.65 6 0 -1 10 59476.9 2240.91 3 0 -1 9 85848.5 2842.01 3 0 -1 9 94546.3 2831.74 7 0 1 -9 89765.0 2930.82 4 0 -1 9 88138.4 2932.93 4 0 -1 9 83031.0 2732.82 7 0 1 -9 91817.5 2859.81 3 0 -1 8 673.634 252.262 4 0 1 -8 1130.97 270.526 3 0 -1 8 993.075 264.548 3 0 -1 8 947.808 246.370 7 0 1 -8 1149.82 242.648 6 0 -1 8 934.669 251.833 7 0 1 -8 1528.32 318.580 4 0 1 -7 23546.8 1074.95 4 0 -1 7 21876.4 988.941 3 0 -1 7 23467.9 979.979 7 0 1 -7 22080.5 983.982 3 0 -1 7 21240.8 931.663 7 0 1 -7 22735.0 955.605 6 0 -1 7 22335.5 1041.33 4 0 -1 6 296562. 7092.69 7 0 -1 6 305366. 7121.98 7 0 1 -6 289005. 7229.00 4 0 -1 6 280726. 7135.93 3 0 -1 6 297643. 7250.45 4 0 1 -6 295332. 7073.49 6 0 1 -5 57326.6 1673.15 6 0 -1 5 55509.3 1722.56 3 0 -1 5 57515.2 1696.91 7 0 1 -5 57627.7 1787.38 4 0 -1 5 59632.4 1715.51 7 0 -1 5 57684.3 1790.02 4 0 1 -4 3193.50 225.659 6 0 -1 4 3102.05 238.199 7 0 -1 4 3354.21 256.771 7 0 1 -4 3435.77 283.507 4 0 -1 4 2869.76 242.506 3 0 1 -3 390819. 9296.56 4 0 -1 1 10333.5 309.952 7 0 1 -1 8252.93 291.217 4 0 1 0 78731.0 1971.83 4 0 1 2 74322.8 1990.08 3 0 -1 -2 74955.2 2083.83 6 0 1 2 71829.9 1970.86 1 0 1 2 74794.0 2082.29 6 0 1 3 11026.4 535.295 3 0 1 3 10957.8 585.237 6 0 -1 -3 11442.9 602.078 6 0 1 4 177832. 4530.44 6 0 1 4 176581. 4424.68 3 0 1 4 185050. 4439.80 1 0 1 5 246545. 6420.54 6 0 1 5 237763. 6272.93 7 0 1 5 260728. 6370.30 1 0 -1 -5 259523. 6480.74 6 0 1 5 249784. 6364.80 3 0 1 6 1370.69 265.745 7 0 1 6 2001.68 303.006 1 0 1 6 1991.31 304.014 3 0 -1 -6 1482.23 310.432 6 0 -1 -7 13174.9 821.021 6 0 1 7 12007.6 744.880 1 0 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76416.4 2136.09 4 2 -3 -2 77200.3 2101.41 1 2 -3 -2 76829.3 2114.12 4 -2 3 1 1403.46 223.371 7 2 -3 -1 1181.38 206.958 7 2 -3 -1 1668.50 165.574 4 -2 3 1 1446.97 156.804 4 2 -3 -1 1296.17 159.195 1 -2 3 1 1184.39 145.151 2 2 -3 -1 1137.91 212.029 6 2 -3 0 258686. 5801.17 7 2 -3 0 218096. 5723.21 6 -2 3 0 216417. 5419.44 4 -2 3 0 243776. 5449.15 4 -2 3 0 217370. 5494.08 2 -2 3 0 238922. 5727.05 7 -2 3 -1 463057. 11354.8 7 2 -3 1 452646. 11360.7 7 2 -3 2 6287.09 368.400 7 -2 3 -2 7253.58 386.347 7 2 -3 2 6193.22 306.424 6 -2 3 -2 6744.82 315.569 3 -2 3 -3 1594.84 152.343 4 2 -3 3 1869.75 138.193 4 -2 3 -3 1519.66 179.711 3 -2 3 -3 1855.87 98.1293 5 -2 3 -3 1525.45 193.997 7 2 -3 3 1226.62 106.887 6 2 -3 3 1314.85 195.248 7 2 -3 4 342689. 8230.53 4 -2 3 -4 354240. 8399.32 3 -2 3 -4 345119. 8422.82 7 2 -3 4 350055. 8366.61 3 -2 3 -4 336162. 8318.69 4 -2 3 -5 140484. 3701.52 3 2 -3 5 134358. 3552.78 4 -2 3 -5 133111. 3652.20 4 -2 3 -5 135937. 3687.56 7 2 -3 6 10548.1 562.885 4 2 -3 6 10839.5 625.055 3 -2 3 -6 9855.38 615.400 3 -2 3 -6 9778.02 598.765 4 2 -3 7 47923.4 1592.09 4 -2 3 -7 45590.5 1680.00 3 2 -3 7 45273.1 1643.46 3 -2 3 -7 47106.7 1688.08 4 -2 3 -8 175404. 4870.21 4 2 -3 8 175246. 4741.60 4 2 -3 8 172329. 4809.69 3 -2 3 -8 180697. 4855.03 3 -2 3 -9 11600.5 789.910 3 2 -3 9 12560.5 783.527 4 2 -3 9 11028.8 780.931 3 -2 3 -9 12772.6 851.168 4 2 -3 10 2508.60 407.161 7 2 -3 10 1946.11 376.444 7 2 -3 10 2313.36 409.810 3 -2 3 -10 2121.71 426.227 4 2 -3 10 2021.67 371.044 4 -2 3 -10 2110.80 408.042 3 2 -3 11 53022.6 2025.54 4 -2 2 10 4879.03 535.557 1 2 -2 -10 4723.52 576.233 7 -2 2 10 5121.19 556.289 3 2 -2 -10 5594.70 640.594 6 -2 2 9 76420.7 2525.52 7 -2 2 9 73890.1 2403.86 1 -2 2 9 65776.4 2591.15 4 2 -2 -9 70386.4 2522.92 7 2 -2 -9 79224.8 2694.36 6 2 -2 -9 72806.6 2575.34 4 -2 2 9 73550.5 2477.08 3 -2 2 8 32543.5 1583.03 4 2 -2 -8 37168.1 1585.17 4 -2 2 8 38214.6 1452.88 1 2 -2 -8 38306.7 1584.75 7 -2 2 8 37894.7 1508.27 3 2 -2 -8 38268.3 1663.23 6 -2 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10667.2 497.718 6 6 -5 4 10954.1 548.500 6 6 -5 4 14224.1 686.827 1 6 -5 4 12829.8 809.007 7 6 -5 5 832.290 208.895 2 6 -5 5 654.676 287.071 7 6 -5 5 854.859 261.531 1 6 -4 -6 36139.1 1388.49 7 -6 4 6 37170.3 1419.29 4 6 -4 -6 38166.7 1363.01 4 -6 4 6 36027.4 1416.07 7 -6 4 5 602.740 227.835 7 6 -4 -5 421.848 175.955 4 6 -4 -5 369.240 208.923 7 -6 4 5 92.1947 268.993 5 -6 4 5 350.396 199.771 4 6 -4 -4 19192.4 900.046 7 -6 4 4 19791.4 804.640 4 6 -4 -4 18991.7 1110.88 6 -6 4 4 17323.0 1079.29 5 -6 4 4 17678.6 842.442 7 6 -4 -4 16862.2 707.027 4 6 -4 -3 111947. 3161.51 7 6 -4 -3 112457. 3479.95 6 -6 4 3 109896. 3428.74 5 -6 4 3 106577. 3039.95 7 6 -4 -2 13600.6 760.114 7 6 -4 -2 15169.9 917.266 6 -6 4 2 12534.4 824.359 5 -6 4 2 13185.2 676.194 7 6 -4 -1 548.590 211.433 7 6 -4 -1 416.009 269.834 6 -6 4 1 576.645 237.590 5 -6 4 1 424.549 175.974 7 6 -4 0 83447.3 2540.56 7 6 -4 0 86383.2 2654.84 6 -6 4 0 76667.1 2452.82 5 -6 4 0 79612.3 2356.57 7 6 -4 1 84136.5 2565.81 6 -6 4 -1 85054.7 2450.83 5 -6 4 -1 81259.2 2400.48 7 6 -4 1 76305.2 2508.59 7 6 -4 2 390.399 228.541 7 6 -4 2 369.810 76.3167 2 6 -4 2 768.454 234.782 6 -6 4 -2 675.404 216.895 7 6 -4 3 7241.25 378.648 2 6 -4 3 7650.57 557.010 7 6 -4 3 7053.13 442.707 6 6 -4 3 7728.84 512.837 6 6 -4 3 8289.73 475.801 1 6 -4 3 7529.79 584.038 7 6 -4 4 107780. 2977.93 7 6 -4 4 87376.9 2537.57 6 6 -4 4 88394.9 2583.01 6 6 -4 4 98260.1 2965.51 7 6 -4 4 110155. 2829.85 1 6 -4 5 25021.8 1103.67 1 6 -4 5 23627.6 1150.42 7 6 -4 5 23750.8 1164.36 7 6 -4 6 638.176 299.607 7 6 -4 6 651.162 278.512 1 -6 3 8 8931.14 721.769 4 6 -3 -7 1231.93 299.563 4 6 -3 -7 1237.19 255.158 7 -6 3 7 667.111 279.588 4 6 -3 -6 42906.0 1423.36 7 -6 3 6 47644.8 1642.49 4 6 -3 -6 44496.4 1519.18 4 6 -3 -5 57896.2 1769.97 7 -6 3 5 59699.8 1914.88 4 6 -3 -5 64004.9 2301.09 6 -6 3 5 58176.1 2219.24 5 -6 3 5 54290.4 1749.79 7 6 -3 -5 60089.9 1829.65 4 6 -3 -4 2758.92 290.801 7 -6 3 4 2936.56 330.308 4 6 -3 -4 2661.55 437.017 6 -6 3 4 2392.51 409.315 5 -6 3 4 2504.94 262.270 7 6 -3 -4 2568.27 276.078 4 6 -3 -3 13872.1 639.520 7 -6 3 3 14001.4 629.759 4 6 -3 -3 12751.7 542.644 4 6 -3 -2 96424.5 2600.11 7 -6 3 2 91076.0 2822.88 5 -6 3 2 89948.4 2442.35 7 -6 3 2 93921.4 2402.52 4 6 -3 -2 85888.4 2290.24 4 6 -3 -1 24266.2 902.555 7 -6 3 1 21514.1 955.725 5 -6 3 1 22121.3 754.336 7 6 -3 -1 14260.7 455.728 4 6 -3 -1 14357.9 442.354 4 6 -3 0 504.647 191.679 7 -6 3 0 605.493 210.201 5 -6 3 0 579.488 168.795 7 6 -3 1 61022.7 1834.71 7 -6 3 -1 55491.7 1854.03 5 6 -3 1 59671.9 1915.68 7 6 -3 2 86100.3 2548.43 6 6 -3 2 89440.5 2679.72 7 6 -3 3 1050.54 254.283 7 6 -3 3 1201.96 263.824 7 6 -3 3 380.890 93.0703 4 6 -3 3 1019.59 215.482 6 6 -3 3 57.9215 76.0408 4 6 -3 4 9550.41 616.317 7 6 -3 4 9461.08 492.929 6 6 -3 4 11246.2 629.656 1 6 -3 4 10509.7 658.849 7 6 -3 5 99559.7 2671.83 7 6 -3 5 93740.4 2409.97 3 6 -3 5 96704.0 2695.53 7 6 -3 6 18173.5 897.695 3 6 -3 6 19652.7 1072.67 7 -6 2 8 59241.7 2184.00 4 6 -2 -8 58924.0 2049.25 4 6 -2 -7 13680.3 591.801 7 -6 2 7 15243.1 896.215 4 6 -2 -7 14519.8 804.674 4 6 -2 -6 371.607 201.607 4 6 -2 -6 473.946 131.725 7 6 -2 -6 623.993 299.110 6 -6 2 6 250.306 271.785 5 -6 2 6 535.622 242.006 4 -6 2 6 305.145 124.432 7 6 -2 -5 57228.4 1642.61 4 6 -2 -5 55149.8 1336.81 7 6 -2 -4 95648.8 2282.52 4 6 -2 -4 83547.8 1950.51 7 -6 2 4 102344. 2499.34 4 -6 2 4 86047.9 2630.02 5 6 -2 -3 737.245 123.125 7 6 -2 -3 634.230 170.290 4 -6 2 3 637.237 234.006 5 -6 2 3 485.059 106.467 7 -6 2 3 892.236 218.122 4 6 -2 -2 4253.57 285.307 7 6 -2 -2 4399.79 309.289 4 6 -2 -2 4780.66 266.934 7 -6 2 2 4338.39 455.193 5 -6 2 2 4159.02 360.852 4 6 -2 -1 124039. 3485.14 7 6 -2 -1 128568. 3380.44 4 6 -2 -1 144399. 3429.78 7 -6 2 1 139528. 3811.97 5 6 -2 -1 140906. 3528.00 4 6 -2 0 42836.6 1242.56 7 6 -2 0 32864.5 1077.92 4 -6 2 0 38200.6 1404.19 5 6 -2 0 39323.2 1202.12 4 6 -2 0 36238.5 1271.07 7 6 -2 1 1314.48 234.113 7 6 -2 1 731.433 176.257 4 6 -2 1 678.167 110.973 2 6 -2 1 993.716 201.524 7 6 -2 1 838.514 210.673 6 6 -2 1 354.694 123.248 4 6 -2 2 47074.2 1399.46 7 6 -2 2 48029.4 1449.24 6 6 -2 2 44347.7 1155.27 3 6 -2 2 45678.0 1266.32 4 6 -2 3 92566.7 1968.25 4 6 -2 3 107936. 2247.07 7 6 -2 3 102903. 2193.64 6 6 -2 3 95939.2 1948.23 3 6 -2 3 102074. 2255.29 7 6 -2 4 5211.24 395.532 4 6 -2 4 5790.91 485.211 7 6 -2 4 6336.41 463.780 6 6 -2 4 5687.69 411.071 3 6 -2 4 5702.28 493.865 7 6 -2 5 1907.79 345.619 7 6 -2 5 1962.87 286.624 4 6 -2 5 1833.53 307.751 3 6 -2 6 56246.9 2071.62 1 6 -2 6 51583.7 1828.55 3 6 -2 6 53381.5 1967.20 7 6 -1 -8 6994.09 593.773 4 -6 1 8 6779.58 656.426 4 6 -1 -7 62683.4 2089.69 4 -6 1 7 62872.1 2231.05 4 6 -1 -6 20039.3 942.452 4 -6 1 6 22183.3 1101.20 4 -6 1 6 18903.7 1096.37 5 6 -1 -5 459.517 204.949 4 -6 1 5 400.394 257.472 5 -6 1 5 704.242 250.648 4 6 -1 -4 48864.8 1577.96 4 -6 1 4 49255.1 1744.97 4 -6 1 4 43843.9 1769.25 5 6 -1 -3 98758.9 2730.16 4 -6 1 3 93925.3 2998.25 5 -6 1 3 103692. 2951.61 4 6 -1 -2 4463.34 352.532 4 -6 1 2 4038.62 432.679 5 -6 1 2 4157.39 407.168 4 6 -1 -1 4310.76 247.689 7 6 -1 -1 4920.18 233.308 7 6 -1 0 110458. 2443.98 7 6 -1 0 106396. 2261.04 2 6 -1 0 114843. 2838.31 6 6 -1 0 103313. 2573.85 4 6 -1 0 112722. 2534.01 7 6 -1 1 49869.4 1471.62 7 6 -1 1 50473.1 1673.54 6 6 -1 1 47756.2 1346.34 3 6 -1 1 46941.5 1453.87 2 6 -1 1 53297.4 1658.66 4 6 -1 1 52229.6 1522.88 7 6 -1 2 1036.49 216.725 7 6 -1 2 973.032 245.617 4 6 -1 2 890.983 204.034 7 6 -1 2 1119.47 257.228 6 6 -1 2 341.228 206.425 4 6 -1 2 752.164 174.709 3 6 -1 3 29757.7 1102.40 7 6 -1 3 29189.1 1159.07 6 6 -1 3 31849.5 1062.71 3 6 -1 3 31598.6 1155.02 7 6 -1 3 32099.9 1187.96 4 6 -1 4 79953.1 2056.83 4 6 -1 4 79424.6 2042.57 7 6 -1 4 80976.7 2103.64 6 6 -1 4 77909.6 1929.63 3 6 -1 4 84184.7 2093.74 7 6 -1 5 2416.57 368.887 4 6 -1 5 2592.39 382.669 7 6 -1 5 2733.18 361.456 3 6 -1 5 2623.38 394.577 7 6 0 -8 3062.20 426.251 4 -6 0 8 2774.32 474.348 4 6 0 -7 2820.99 406.157 4 -6 0 7 3307.84 487.204 4 6 0 -6 83030.7 2494.85 4 -6 0 6 81785.5 2728.64 4 6 0 -5 43507.1 1512.12 4 -6 0 5 42580.9 1684.85 4 -6 0 5 38216.5 1636.76 5 6 0 -4 450.669 199.465 4 -6 0 4 464.207 237.603 5 -6 0 4 311.716 230.442 4 6 0 -3 49091.7 1589.97 4 -6 0 3 47394.1 1734.03 4 6 0 -2 110280. 3259.99 6 6 0 -2 111389. 3130.51 4 -6 0 2 115523. 3382.11 4 6 0 -1 3595.70 400.232 6 6 0 -1 3561.46 375.322 4 6 0 -1 3470.05 204.337 3 6 0 0 2728.68 211.157 7 6 0 0 3445.05 404.131 6 6 0 0 3456.16 256.257 3 6 0 0 2781.64 350.547 4 6 0 0 3265.34 278.497 2 6 0 0 3093.04 387.943 4 6 0 0 2715.01 219.955 7 6 0 1 83776.6 2353.83 7 6 0 1 87496.1 2659.72 6 6 0 1 88214.0 2374.55 3 6 0 1 92066.9 2550.69 2 6 0 1 95089.3 2763.37 4 6 0 1 88597.5 2370.03 7 6 0 2 40385.3 1430.68 2 6 0 2 36145.2 1224.36 7 6 0 2 35531.7 1208.84 3 6 0 2 35131.7 1378.62 6 6 0 2 39219.7 1252.52 7 6 0 2 39287.6 1470.08 4 6 0 3 693.667 274.560 4 6 0 3 632.531 225.702 7 6 0 3 557.789 256.786 6 6 0 3 535.310 219.261 3 6 0 3 82.6799 248.132 4 6 0 3 565.755 216.405 7 6 0 4 18951.7 915.399 7 6 0 4 18396.6 883.123 3 6 0 4 17731.0 961.042 6 6 0 4 19430.6 912.062 7 6 0 4 18658.0 1006.36 4 6 0 5 65032.0 2296.79 4 6 0 5 62779.3 2170.58 7 6 0 5 62086.1 2135.62 3 6 0 5 66461.3 2193.58 7 6 1 -8 70248.4 2390.61 4 -6 -1 8 72709.4 2681.68 4 6 1 -7 4705.68 478.356 4 -6 -1 7 4037.82 530.987 4 6 1 -6 864.857 75.3168 3 -6 -1 6 177.792 43.0252 1 6 1 -6 2365.14 361.831 4 -6 -1 6 3187.71 459.042 4 6 1 -5 100054. 2049.78 4 -6 -1 5 96721.0 2330.46 4 6 1 -4 37272.7 1041.01 3 6 1 -4 57631.2 1674.27 4 6 1 -4 37995.9 1024.94 3 -6 -1 4 63281.6 1958.36 4 6 1 -3 361.508 101.736 3 -6 -1 3 568.386 274.546 4 6 1 -3 440.072 222.182 6 6 1 -3 659.999 247.818 4 6 1 -3 464.101 108.683 3 6 1 -2 17346.7 660.233 3 6 1 -2 18489.8 958.046 6 6 1 -2 20063.6 955.577 4 -6 -1 2 17522.6 1032.72 4 6 1 -1 99319.7 2724.16 3 6 1 -1 109508. 2794.74 2 6 1 -1 99559.7 3069.79 6 6 1 -1 99343.1 3056.57 4 6 1 0 8348.38 382.689 7 6 1 0 11287.4 573.802 3 6 1 0 10681.4 705.258 6 6 1 0 10879.7 707.236 4 6 1 0 13044.9 661.342 2 6 1 0 11151.6 768.894 4 6 1 0 8496.35 369.321 7 6 1 1 510.024 168.422 7 6 1 1 728.109 280.087 4 6 1 1 493.425 168.985 7 6 1 1 889.384 266.989 6 6 1 1 382.457 258.485 4 6 1 1 389.560 190.930 3 6 1 2 54921.3 1768.03 7 6 1 2 55884.6 1837.41 3 6 1 2 55018.8 2008.55 6 6 1 2 57605.4 1993.07 5 6 1 2 58740.6 1749.43 7 6 1 2 59457.3 2133.69 4 6 1 2 62126.0 2098.12 2 6 1 3 49976.2 1548.31 7 6 1 3 49238.2 1594.56 3 6 1 3 49699.5 1762.65 6 6 1 3 51634.1 1676.98 5 6 1 3 48761.8 1500.94 7 6 1 3 49643.9 1820.80 4 6 1 4 981.705 341.312 4 6 1 4 822.479 310.261 6 6 1 4 1042.39 269.757 3 -6 -2 8 21698.8 1284.21 4 6 2 -7 72492.7 2257.75 4 -6 -2 7 78239.8 2548.82 4 6 2 -6 7157.86 594.655 4 6 2 -6 5968.65 336.507 3 -6 -2 6 6163.89 385.382 1 6 2 -5 1607.85 329.358 6 6 2 -5 1497.58 336.544 4 6 2 -5 1316.06 176.541 3 -6 -2 5 1069.29 187.208 1 -6 -2 5 1940.82 402.763 4 6 2 -4 75282.3 2488.42 6 6 2 -4 68586.1 1999.93 3 -6 -2 4 77128.5 2610.98 4 -6 -2 4 74903.9 2109.65 1 6 2 -3 45994.9 1780.40 6 6 2 -3 50659.0 1793.69 4 -6 -2 3 45287.8 1910.17 4 -6 -2 2 971.353 343.483 4 6 2 -2 1071.85 215.291 2 6 2 -2 880.094 285.996 6 6 2 -2 996.746 305.355 4 6 2 -2 767.323 208.204 3 6 2 -1 21118.8 917.117 3 6 2 -1 21606.2 938.785 2 6 2 -1 20974.4 1086.44 6 6 2 -1 21205.2 1127.76 4 6 2 -1 21691.4 1189.80 4 6 2 0 93921.0 2378.14 3 6 2 0 92960.7 2614.20 6 6 2 0 102768. 2532.39 2 6 2 0 80698.6 2592.36 4 6 2 0 105398. 2752.08 5 6 2 0 98240.7 2812.95 4 6 2 0 66630.5 1812.90 7 6 2 0 55266.2 1819.14 7 6 2 1 9222.48 528.588 7 6 2 1 10017.7 661.048 3 6 2 1 10124.0 747.877 6 6 2 1 10916.5 748.744 2 6 2 1 11504.1 794.517 5 6 2 1 11191.1 848.440 4 6 2 1 10812.9 513.563 7 6 2 2 845.677 347.476 4 6 2 2 814.906 316.269 2 6 2 2 674.712 307.280 6 6 2 2 854.908 317.799 5 6 2 2 598.635 254.401 3 6 2 2 288.649 326.390 4 6 2 3 47197.2 1800.68 3 6 2 3 44380.1 1893.28 6 -6 -3 7 15439.0 1079.41 4 6 3 -6 73500.2 2426.57 4 -6 -3 6 67196.9 2101.85 1 6 3 -6 66107.4 1970.48 3 -6 -3 6 75316.4 2645.80 4 6 3 -5 11103.2 785.079 4 6 3 -5 10004.1 544.757 3 -6 -3 5 11928.5 878.166 4 -6 -3 5 11063.8 626.437 1 -6 -3 4 908.261 348.607 4 6 3 -4 730.312 294.664 6 -6 -3 4 674.474 217.638 1 6 3 -4 649.078 289.333 4 6 3 -3 50647.8 1965.89 6 -6 -3 3 52424.5 1776.48 1 6 3 -3 56969.8 2058.69 4 -6 -3 3 51494.3 2151.05 4 6 3 -2 64093.9 2024.69 2 6 3 -2 62361.3 2276.31 4 6 3 -1 1475.44 304.971 2 6 3 -1 1088.36 327.923 6 6 3 -1 1268.09 379.198 4 6 3 -1 1204.52 281.213 3 6 3 -1 1550.03 397.939 4 6 3 0 9952.10 686.704 3 6 3 0 11087.8 762.835 2 6 3 0 11271.4 874.852 4 6 3 1 65710.4 2325.03 3 6 3 1 75817.5 2515.94 2 -6 -4 6 7882.77 592.265 1 -6 -4 5 75580.9 2410.50 1 -6 -4 4 15162.3 842.467 1 -6 -4 3 636.762 263.395 1 6 4 -2 43442.3 1677.38 2 6 4 -1 51156.7 1920.63 3 6 4 -1 53171.2 1955.37 2 6 4 0 1277.17 343.990 3 -6 -5 4 59170.2 2119.44 1 -6 -5 3 14724.6 928.602 1 7 -7 -1 50582.8 1970.53 7 7 -7 0 21608.5 1159.22 7 -7 7 0 19405.3 1044.85 5 7 -6 -2 1740.68 365.252 7 7 -6 -1 983.079 319.368 7 -7 6 1 628.427 289.687 5 7 -6 0 58752.3 2123.52 7 7 -6 0 60161.6 2168.12 6 -7 6 0 60337.4 2057.30 5 -7 6 0 55895.6 1956.62 7 7 -6 1 37228.7 1569.81 7 7 -6 1 39109.6 1558.11 6 -7 6 -1 36183.2 1398.55 5 -7 6 -1 34381.1 1404.44 7 7 -6 2 878.504 309.134 7 -7 6 -2 958.560 282.422 7 7 -6 3 16928.4 1000.05 7 7 -5 -2 56859.6 1934.37 7 -7 5 2 55747.4 2100.98 5 7 -5 -1 8276.25 619.130 7 7 -5 -1 7764.93 690.559 6 -7 5 1 6713.04 600.768 5 -7 5 1 7347.16 517.215 7 7 -5 0 1859.39 346.033 7 7 -5 0 2256.49 428.025 6 -7 5 0 1881.36 333.761 5 -7 5 0 1913.75 290.567 7 7 -5 1 57421.8 2021.63 7 7 -5 1 56022.0 2007.21 6 -7 5 -1 56570.1 1880.91 5 -7 5 -1 53165.1 1826.55 7 7 -5 2 42106.0 1671.20 7 7 -5 3 605.093 285.501 7 7 -5 3 559.692 258.424 7 7 -5 4 12898.6 849.740 7 -7 4 3 478.723 285.794 5 7 -4 -2 13682.2 708.963 7 7 -4 -2 15168.1 961.630 6 -7 4 2 13549.0 872.022 5 7 -4 -1 85411.0 2521.50 7 7 -4 -1 88295.7 2810.40 6 -7 4 1 84353.6 2676.06 5 -7 4 1 79574.9 2353.52 7 7 -4 0 14627.3 799.377 7 7 -4 0 15508.4 916.602 6 -7 4 0 13599.9 801.379 5 7 -4 1 397.537 238.004 7 7 -4 1 581.102 214.063 7 7 -4 1 1132.81 326.663 6 7 -4 2 52012.5 1714.66 7 7 -4 2 46826.3 1613.58 6 7 -4 2 47289.1 1716.09 6 7 -4 2 48453.1 1763.16 7 7 -4 3 52294.3 1836.27 7 7 -4 3 54340.3 1933.07 7 7 -4 4 479.059 271.993 7 -7 3 3 52895.9 1991.78 5 7 -3 -2 345.572 140.869 7 7 -3 -2 319.664 130.291 7 7 -3 -1 8356.72 495.967 7 7 -3 -1 9746.68 472.504 7 -7 3 1 7969.01 634.940 5 7 -3 0 80348.9 2446.77 7 7 -3 0 87060.8 2367.59 7 7 -3 1 15078.6 719.969 7 7 -3 1 13774.5 763.345 6 7 -3 1 14651.9 777.983 7 7 -3 2 732.770 254.343 7 7 -3 2 595.938 206.305 7 7 -3 2 566.302 218.190 6 7 -3 3 34869.7 1391.39 7 7 -2 -5 15272.6 751.038 4 -7 2 5 18191.4 915.873 4 -7 2 4 972.170 237.212 4 7 -2 -4 1098.61 225.136 4 7 -2 -3 34503.7 1135.01 4 -7 2 3 32513.9 1468.81 5 -7 2 3 34067.9 1261.27 4 7 -2 -2 51279.7 1479.30 4 -7 2 2 49008.1 1871.14 5 7 -2 -2 50089.2 1561.16 4 7 -2 -1 773.011 180.690 4 7 -2 -1 700.147 125.346 7 7 -2 -1 749.704 108.962 7 7 -2 -1 816.033 157.369 4 7 -2 0 5370.91 370.001 7 7 -2 0 6514.50 346.714 7 7 -2 0 4092.65 280.440 4 7 -2 0 6818.27 539.682 6 7 -2 0 5339.38 338.127 4 7 -2 1 74975.5 2107.86 7 7 -2 1 75630.1 2364.08 6 7 -2 1 72241.1 2196.51 7 7 -2 2 19531.5 945.339 6 7 -2 2 19042.7 887.546 7 7 -1 -6 3390.32 394.923 4 -7 1 6 4266.84 530.655 4 7 -1 -5 69910.2 2230.01 4 -7 1 5 77733.2 2472.59 4 7 -1 -4 20018.1 902.654 4 -7 1 4 20846.7 1009.35 4 -7 1 3 1076.34 281.320 4 7 -1 -3 1007.28 239.495 4 -7 1 3 1683.81 352.815 5 7 -1 -2 33016.4 1163.48 4 7 -1 -1 74294.4 2360.15 6 7 -1 -1 76738.7 2220.38 4 7 -1 0 3022.68 396.964 6 7 -1 0 3560.10 368.259 4 7 -1 1 3206.68 406.046 6 7 -1 1 3164.86 353.772 4 7 -1 2 60113.5 2061.67 6 7 0 -7 41402.8 1581.66 4 -7 0 7 40929.4 1811.81 4 7 0 -6 1810.04 346.910 4 -7 0 6 1824.11 408.748 4 7 0 -5 4530.44 445.794 4 -7 0 5 4779.73 531.250 4 7 0 -4 62961.0 2041.51 4 -7 0 4 66006.4 2269.21 4 7 0 -3 30330.2 1173.32 4 7 0 -3 29314.0 1319.29 6 -7 0 3 27313.9 1307.65 4 7 0 -2 675.931 276.439 6 7 0 -2 326.082 212.364 4 7 0 -1 27571.2 1256.73 6 7 0 -1 30962.3 1271.45 4 7 0 0 76019.9 2394.99 6 7 0 0 79180.5 2382.91 4 7 0 1 3862.01 481.563 6 7 0 1 4182.94 469.855 4 7 0 2 808.111 296.805 6 7 1 -6 57415.2 2041.98 4 -7 -1 6 61450.5 2302.42 4 7 1 -5 3884.70 463.717 4 -7 -1 5 4093.09 531.339 4 -7 -1 4 2615.02 463.729 4 7 1 -4 3002.34 402.266 4 7 1 -3 68863.6 2189.52 4 -7 -1 3 62221.1 2368.23 4 7 1 -2 27331.9 1211.30 4 7 1 -2 30385.9 1387.80 4 7 1 -1 441.122 262.094 4 7 1 -1 342.338 259.774 4 7 1 0 14088.5 867.953 4 7 1 0 21374.3 1109.20 4 7 1 1 58015.1 2156.60 4 -7 -2 5 59704.1 2303.38 4 7 2 -4 9562.40 704.864 4 -7 -2 4 7869.62 754.365 4 -7 -2 3 644.893 346.073 4 7 2 -3 408.176 284.326 4 7 2 -2 38908.2 1593.07 4 7 2 -2 39492.7 1726.66 4 7 2 -1 36619.4 1656.08 4 0 0 0 0.00 0.00 0 TITL a_120K in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 5.324100 7.437993 8.679262 110.3814 97.7936 101.9349 ZERR 2.00 0.000233 0.000338 0.000359 0.0040 0.0036 0.0038 LATT 1 SFAC C H N I Pt UNIT 8.00 32.00 8.00 4.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 47313 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.492 _oxdiff_exptl_absorpt_empirical_full_min 0.722