# Electronic Supplementary Material (ESI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2021 ####################################################################### # # 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_exp_2068 _database_code_depnum_ccdc_archive 'CCDC 2044808' loop_ _audit_author_name _audit_author_address 'Nattapol Ma' ;Kyoto University Japan ; _audit_update_record ; 2020-11-17 deposited with the CCDC. 2021-03-12 downloaded from the CCDC. ; _audit_creation_date 2020-08-26 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number 2017/1 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'O27 P6 Zn3, C6 N3' _chemical_formula_sum 'C6 N3 O27 P6 Zn3' _chemical_formula_weight 928.02 _chemical_melting_point ? _chemical_oxdiff_formula 'Zn3 P6 O27 N3' _chemical_oxdiff_usercomment -173dC 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 7.47650(10) _cell_length_b 14.1513(3) _cell_length_c 15.0795(4) _cell_angle_alpha 115.507(3) _cell_angle_beta 99.363(2) _cell_angle_gamma 99.595(2) _cell_volume 1369.63(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 20877 _cell_measurement_temperature 100 _cell_measurement_theta_max 31.8680 _cell_measurement_theta_min 2.6940 _shelx_estimated_absorpt_T_max 0.862 _shelx_estimated_absorpt_T_min 0.578 _exptl_absorpt_coefficient_mu 3.073 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.74689 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.250 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description prism _exptl_crystal_F_000 906 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0278 _diffrn_reflns_av_unetI/netI 0.0290 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.913 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 28213 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.913 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.863 _diffrn_reflns_theta_min 2.745 _diffrn_ambient_temperature 100 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.913 _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 -22.00 71.00 0.50 0.72 -- -18.20 45.00 179.44 186 2 \w -107.00 -82.00 0.50 0.72 -- -18.20 45.00 175.45 50 3 \w -77.00 -51.00 0.50 0.72 -- -18.20 45.00 60.00 52 4 \w 17.00 54.00 0.50 0.72 -- -18.20 45.00 60.00 74 5 \w -32.00 71.00 0.50 0.72 -- -18.20 45.00 0.00 206 6 \w -100.00 71.00 0.50 0.72 -- -18.20 45.00 120.00 342 7 \w -56.00 56.00 0.50 0.72 -- -18.20 45.00 30.00 224 8 \w -106.00 5.00 0.50 0.72 -- -18.20 45.00 150.00 222 9 \w 46.00 71.00 0.50 0.72 -- -18.20 45.00 150.00 50 10 \w 31.00 56.00 0.50 0.72 -- -18.20 45.00 90.00 50 11 \w -104.00 -62.00 0.50 0.72 -- -18.20 45.00 179.44 84 ; _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 0.0280451000 _diffrn_orient_matrix_UB_12 -0.0485241000 _diffrn_orient_matrix_UB_13 -0.0114264000 _diffrn_orient_matrix_UB_21 -0.0949137000 _diffrn_orient_matrix_UB_22 -0.0308610000 _diffrn_orient_matrix_UB_23 -0.0244274000 _diffrn_orient_matrix_UB_31 0.0123617000 _diffrn_orient_matrix_UB_32 -0.0033200000 _diffrn_orient_matrix_UB_33 -0.0468054000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\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 8116 _reflns_number_total 8569 _reflns_odcompleteness_completeness 98.88 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 29.97 _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 1.171.39.43c (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)' _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 0.954 _refine_diff_density_min -0.662 _refine_diff_density_rms 0.130 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.135 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 406 _refine_ls_number_reflns 8569 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0329 _refine_ls_R_factor_gt 0.0311 _refine_ls_restrained_S_all 1.135 _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^)+(0.0259P)^2^+4.4195P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0843 _refine_ls_wR_factor_ref 0.0851 _refine_special_details ? _olex2_refinement_description ; ; _atom_sites_solution_hydrogens . _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 Zn01 Zn 0.16490(4) 0.41183(2) 0.26226(2) 0.00564(6) Uani 1 1 d . . . . . Zn02 Zn -0.58520(4) 0.25562(2) 0.15849(2) 0.00614(6) Uani 1 1 d . . . . . Zn03 Zn 0.76748(4) 0.36551(2) 0.11171(2) 0.00585(6) Uani 1 1 d . . . . . P004 P 0.59935(8) 0.52513(5) 0.28821(4) 0.00579(10) Uani 1 1 d . . . . . P005 P -0.17937(8) 0.22067(5) 0.23293(4) 0.00574(10) Uani 1 1 d . . . . . P006 P 1.08444(8) 0.60325(5) 0.20363(5) 0.00856(11) Uani 1 1 d . . . . . P007 P 0.38683(8) 0.31105(5) 0.39038(4) 0.00644(10) Uani 1 1 d . . . . . P008 P 0.50345(9) 0.12506(5) -0.06259(5) 0.00926(11) Uani 1 1 d . . . . . P009 P 1.10041(8) 0.28859(5) 0.00837(4) 0.00730(10) Uani 1 1 d . . . . . O00A O 1.2094(2) 0.32057(14) 0.11490(13) 0.0074(3) Uani 1 1 d . . . . . O00B O 0.5319(2) 0.23041(13) 0.03485(13) 0.0081(3) Uani 1 1 d . . . . . O00C O 0.6046(2) 0.41326(13) 0.21250(13) 0.0073(3) Uani 1 1 d . . . . . O00D O 1.0056(2) 0.49792(13) 0.20407(13) 0.0076(3) Uani 1 1 d . . . . . O00E O 0.1113(2) 0.49359(15) 0.40208(13) 0.0110(3) Uani 1 1 d . . . . . O00F O 0.3070(2) 0.30929(13) 0.28935(12) 0.0069(3) Uani 1 1 d . . . . . O00G O -0.0981(2) 0.30566(13) 0.20376(13) 0.0076(3) Uani 1 1 d . . . . . O00H O 0.4124(2) 0.52934(13) 0.31347(13) 0.0078(3) Uani 1 1 d . . . . . O00I O -0.7789(3) 0.10709(14) 0.09790(15) 0.0126(3) Uani 1 1 d . . . . . O00J O 0.6316(2) 0.43758(15) 0.03371(14) 0.0109(3) Uani 1 1 d . . . . . O00K O -0.3908(2) 0.19598(14) 0.21490(13) 0.0078(3) Uani 1 1 d . . . . . O00L O 0.5442(2) 0.41394(15) 0.46100(14) 0.0115(3) Uani 1 1 d . . . . . O00M O 0.4733(2) 0.21038(14) 0.36495(14) 0.0100(3) Uani 1 1 d . . . . . O00N O 0.9158(2) 0.31998(16) 0.00243(13) 0.0123(3) Uani 1 1 d . . . . . O00O O 0.6299(3) 0.60871(15) 0.24620(15) 0.0120(3) Uani 1 1 d . . . . . O00P O 0.2353(2) 0.29276(14) 0.44138(13) 0.0090(3) Uani 1 1 d . . . . . O00Q O 0.2989(2) 0.07425(14) -0.12152(14) 0.0113(3) Uani 1 1 d . . . . . O00R O 0.9490(2) 0.67332(14) 0.20981(13) 0.0091(3) Uani 1 1 d . . . . . O00S O 1.2338(2) 0.34717(16) -0.03433(14) 0.0122(3) Uani 1 1 d . . . . . O00T O -0.1148(3) 0.11757(14) 0.17205(16) 0.0137(3) Uani 1 1 d . . . . . O00U O 0.7650(2) 0.56495(15) 0.38440(13) 0.0113(3) Uani 1 1 d . . . . . O00V O -0.1040(3) 0.25817(17) 0.34843(14) 0.0143(4) Uani 1 1 d . . . . . O00W O 1.0473(3) 0.16549(15) -0.06477(14) 0.0146(4) Uani 1 1 d . . . . . O00X O 1.1503(3) 0.57713(18) 0.10456(17) 0.0185(4) Uani 1 1 d . . . . . O00Y O 0.5899(3) 0.04563(16) -0.03763(16) 0.0181(4) Uani 1 1 d . . . . . O00Z O 1.2574(3) 0.67326(15) 0.29740(17) 0.0173(4) Uani 1 1 d . . . . . O010 O 0.6081(3) 0.15060(18) -0.13473(15) 0.0197(4) Uani 1 1 d . . . . . N011 N 1.1772(3) 0.9486(2) 0.30353(18) 0.0173(4) Uani 1 1 d . . . . . N012 N 1.1216(3) 0.88386(18) 0.34111(18) 0.0157(4) Uani 1 1 d . . . . . N013 N 1.2704(3) 1.04229(19) 0.38221(18) 0.0162(4) Uani 1 1 d . . . . . C014 C 1.2782(4) 1.0399(2) 0.4724(2) 0.0148(5) Uani 1 1 d . . . . . C015 C 1.1807(4) 0.9346(2) 0.4452(2) 0.0147(5) Uani 1 1 d . . . . . C016 C 1.1587(5) 0.8999(3) 0.5182(3) 0.0244(6) Uani 1 1 d . . . . . C017 C 1.3592(4) 1.1191(3) 0.5740(2) 0.0253(6) Uani 1 1 d . . . . . C018 C 1.3366(5) 1.0850(3) 0.6454(2) 0.0321(8) Uani 1 1 d . . . . . C019 C 1.2394(6) 0.9778(3) 0.6177(3) 0.0324(8) Uani 1 1 d . . . . . 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 Zn01 0.00413(11) 0.00571(11) 0.00678(12) 0.00299(9) 0.00124(8) 0.00062(8) Zn02 0.00464(11) 0.00649(11) 0.00710(12) 0.00312(9) 0.00145(9) 0.00132(9) Zn03 0.00447(11) 0.00589(11) 0.00679(12) 0.00269(9) 0.00177(9) 0.00094(9) P004 0.0041(2) 0.0053(2) 0.0067(2) 0.00178(19) 0.00179(18) 0.00058(18) P005 0.0038(2) 0.0061(2) 0.0081(2) 0.0041(2) 0.00179(18) 0.00093(18) P006 0.0062(2) 0.0076(2) 0.0144(3) 0.0073(2) 0.0033(2) 0.00147(19) P007 0.0056(2) 0.0080(2) 0.0064(2) 0.0039(2) 0.00150(18) 0.00167(19) P008 0.0076(2) 0.0088(2) 0.0071(2) 0.0006(2) 0.00160(19) 0.0004(2) P009 0.0047(2) 0.0103(2) 0.0059(2) 0.0030(2) 0.00097(18) 0.00218(19) O00A 0.0064(7) 0.0087(7) 0.0066(7) 0.0031(6) 0.0011(5) 0.0026(6) O00B 0.0085(7) 0.0059(7) 0.0065(7) 0.0006(6) 0.0017(6) 0.0005(6) O00C 0.0061(7) 0.0055(7) 0.0082(7) 0.0015(6) 0.0027(6) 0.0008(5) O00D 0.0073(7) 0.0050(7) 0.0100(7) 0.0039(6) 0.0013(6) -0.0002(5) O00E 0.0092(7) 0.0118(8) 0.0077(7) 0.0016(6) 0.0012(6) 0.0017(6) O00F 0.0076(7) 0.0070(7) 0.0062(7) 0.0032(6) 0.0018(5) 0.0023(6) O00G 0.0048(7) 0.0075(7) 0.0110(7) 0.0056(6) 0.0014(6) 0.0002(5) O00H 0.0045(7) 0.0072(7) 0.0103(7) 0.0030(6) 0.0023(6) 0.0012(5) O00I 0.0097(8) 0.0077(7) 0.0175(9) 0.0038(7) 0.0043(6) 0.0006(6) O00J 0.0104(7) 0.0115(8) 0.0133(8) 0.0083(7) 0.0030(6) 0.0022(6) O00K 0.0038(7) 0.0093(7) 0.0112(7) 0.0057(6) 0.0021(6) 0.0013(6) O00L 0.0080(7) 0.0118(8) 0.0106(8) 0.0036(6) -0.0001(6) -0.0004(6) O00M 0.0104(7) 0.0114(8) 0.0135(8) 0.0087(7) 0.0057(6) 0.0059(6) O00N 0.0063(7) 0.0213(9) 0.0083(7) 0.0053(7) 0.0024(6) 0.0056(6) O00O 0.0126(8) 0.0113(8) 0.0179(9) 0.0097(7) 0.0085(7) 0.0049(6) O00P 0.0073(7) 0.0126(8) 0.0070(7) 0.0044(6) 0.0030(6) 0.0018(6) O00Q 0.0092(7) 0.0084(7) 0.0108(8) 0.0017(6) 0.0000(6) -0.0010(6) O00R 0.0082(7) 0.0085(7) 0.0111(8) 0.0056(6) 0.0017(6) 0.0020(6) O00S 0.0089(7) 0.0193(9) 0.0120(8) 0.0101(7) 0.0034(6) 0.0045(7) O00T 0.0106(8) 0.0065(7) 0.0248(10) 0.0059(7) 0.0095(7) 0.0039(6) O00U 0.0063(7) 0.0140(8) 0.0080(7) 0.0004(6) 0.0008(6) 0.0034(6) O00V 0.0070(7) 0.0242(10) 0.0113(8) 0.0099(7) 0.0008(6) -0.0002(7) O00W 0.0112(8) 0.0112(8) 0.0129(8) -0.0003(7) 0.0009(6) 0.0008(6) O00X 0.0221(10) 0.0257(10) 0.0242(10) 0.0196(9) 0.0162(8) 0.0153(8) O00Y 0.0164(9) 0.0120(8) 0.0230(10) 0.0053(8) 0.0038(7) 0.0064(7) O00Z 0.0092(8) 0.0080(8) 0.0279(11) 0.0067(7) -0.0045(7) -0.0006(6) O010 0.0149(9) 0.0283(11) 0.0097(8) 0.0069(8) 0.0039(7) -0.0046(8) N011 0.0197(11) 0.0168(10) 0.0144(10) 0.0063(9) 0.0048(8) 0.0049(9) N012 0.0159(10) 0.0110(9) 0.0152(10) 0.0032(8) 0.0028(8) 0.0009(8) N013 0.0187(11) 0.0131(10) 0.0171(11) 0.0079(9) 0.0054(8) 0.0022(8) C014 0.0135(11) 0.0128(11) 0.0161(12) 0.0061(9) 0.0026(9) 0.0017(9) C015 0.0145(11) 0.0134(11) 0.0161(12) 0.0073(9) 0.0031(9) 0.0037(9) C016 0.0272(15) 0.0273(15) 0.0295(16) 0.0207(13) 0.0114(12) 0.0097(12) C017 0.0197(13) 0.0234(14) 0.0193(14) 0.0016(11) -0.0023(11) 0.0032(11) C018 0.0305(17) 0.042(2) 0.0137(13) 0.0059(13) -0.0021(12) 0.0135(15) C019 0.0386(19) 0.047(2) 0.0254(16) 0.0248(16) 0.0115(14) 0.0197(17) _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 Zn01 O00A 2.1513(17) 1_455 ? Zn01 O00D 2.1767(17) 1_455 ? Zn01 O00E 2.0670(18) . ? Zn01 O00F 2.0700(16) . ? Zn01 O00G 2.0523(16) . ? Zn01 O00H 2.0468(16) . ? Zn02 O00A 2.0732(17) 1_355 ? Zn02 O00B 2.1053(17) 1_455 ? Zn02 O00C 2.1581(16) 1_455 ? Zn02 O00F 2.1333(17) 1_455 ? Zn02 O00I 2.0616(18) . ? Zn02 O00K 2.0429(17) . ? Zn03 O00B 2.0989(17) . ? Zn03 O00C 2.0597(17) . ? Zn03 O00D 2.1103(16) . ? Zn03 O00G 2.1203(17) 1_655 ? Zn03 O00J 2.1082(18) . ? Zn03 O00N 2.0687(18) . ? P004 O00C 1.5132(17) . ? P004 O00H 1.5112(17) . ? P004 O00O 1.5666(19) . ? P004 O00U 1.5601(18) . ? P005 O00G 1.5193(17) . ? P005 O00K 1.5129(17) . ? P005 O00T 1.5590(19) . ? P005 O00V 1.5548(19) . ? P006 O00D 1.5120(17) . ? P006 O00R 1.5174(18) . ? P006 O00X 1.561(2) . ? P006 O00Z 1.557(2) . ? P007 O00F 1.5310(17) . ? P007 O00L 1.5247(19) . ? P007 O00M 1.5848(18) . ? P007 O00P 1.5162(18) . ? P008 O00B 1.5273(17) . ? P008 O00Q 1.5122(18) . ? P008 O00Y 1.533(2) . ? P008 O010 1.565(2) . ? P009 O00A 1.5081(17) . ? P009 O00N 1.5191(18) . ? P009 O00S 1.5778(19) . ? P009 O00W 1.5431(19) . ? N011 N012 1.315(3) . ? N011 N013 1.311(3) . ? N012 C015 1.369(4) . ? N013 C014 1.367(4) . ? C014 C015 1.392(4) . ? C014 C017 1.401(4) . ? C015 C016 1.405(4) . ? C016 C019 1.375(5) . ? C017 C018 1.378(5) . ? C018 C019 1.411(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 O00A Zn01 O00D 90.60(6) 1_455 1_455 ? O00E Zn01 O00A 177.31(7) . 1_455 ? O00E Zn01 O00D 89.62(7) . 1_455 ? O00E Zn01 O00F 100.35(7) . . ? O00F Zn01 O00A 79.27(6) . 1_455 ? O00F Zn01 O00D 169.34(6) . 1_455 ? O00G Zn01 O00A 85.91(7) . 1_455 ? O00G Zn01 O00D 79.28(6) . 1_455 ? O00G Zn01 O00E 91.50(7) . . ? O00G Zn01 O00F 96.53(7) . . ? O00H Zn01 O00A 93.83(7) . 1_455 ? O00H Zn01 O00D 93.41(6) . 1_455 ? O00H Zn01 O00E 88.83(7) . . ? O00H Zn01 O00F 90.60(7) . . ? O00H Zn01 O00G 172.68(7) . . ? O00A Zn02 O00B 95.36(7) 1_355 1_455 ? O00A Zn02 O00C 85.46(6) 1_355 1_455 ? O00A Zn02 O00F 79.61(6) 1_355 1_455 ? O00B Zn02 O00C 78.35(6) 1_455 1_455 ? O00B Zn02 O00F 170.30(6) 1_455 1_455 ? O00F Zn02 O00C 92.89(6) 1_455 1_455 ? O00I Zn02 O00A 90.54(7) . 1_355 ? O00I Zn02 O00B 99.69(7) . 1_455 ? O00I Zn02 O00C 175.35(7) . 1_455 ? O00I Zn02 O00F 88.72(7) . 1_455 ? O00K Zn02 O00A 174.18(7) . 1_355 ? O00K Zn02 O00B 90.40(7) . 1_455 ? O00K Zn02 O00C 94.92(7) . 1_455 ? O00K Zn02 O00F 94.56(7) . 1_455 ? O00K Zn02 O00I 89.29(7) . . ? O00B Zn03 O00D 173.17(7) . . ? O00B Zn03 O00G 94.90(7) . 1_655 ? O00B Zn03 O00J 87.54(7) . . ? O00C Zn03 O00B 80.73(7) . . ? O00C Zn03 O00D 95.29(7) . . ? O00C Zn03 O00G 87.30(7) . 1_655 ? O00C Zn03 O00J 87.98(7) . . ? O00C Zn03 O00N 175.26(7) . . ? O00D Zn03 O00G 79.30(6) . 1_655 ? O00J Zn03 O00D 97.91(7) . . ? O00J Zn03 O00G 174.27(7) . 1_655 ? O00N Zn03 O00B 97.80(7) . . ? O00N Zn03 O00D 86.60(7) . . ? O00N Zn03 O00G 97.33(7) . 1_655 ? O00N Zn03 O00J 87.45(7) . . ? O00C P004 O00O 112.10(10) . . ? O00C P004 O00U 106.99(10) . . ? O00H P004 O00C 113.89(10) . . ? O00H P004 O00O 103.51(10) . . ? O00H P004 O00U 112.49(10) . . ? O00U P004 O00O 107.78(11) . . ? O00G P005 O00T 106.74(10) . . ? O00G P005 O00V 112.02(10) . . ? O00K P005 O00G 113.59(10) . . ? O00K P005 O00T 112.02(10) . . ? O00K P005 O00V 104.29(10) . . ? O00V P005 O00T 108.15(11) . . ? O00D P006 O00R 114.94(10) . . ? O00D P006 O00X 108.92(11) . . ? O00D P006 O00Z 109.15(10) . . ? O00R P006 O00X 108.42(11) . . ? O00R P006 O00Z 106.52(10) . . ? O00Z P006 O00X 108.73(12) . . ? O00F P007 O00M 107.28(10) . . ? O00L P007 O00F 111.34(10) . . ? O00L P007 O00M 107.94(10) . . ? O00P P007 O00F 112.47(10) . . ? O00P P007 O00L 112.37(10) . . ? O00P P007 O00M 105.00(10) . . ? O00B P008 O00Y 110.08(11) . . ? O00B P008 O010 109.06(11) . . ? O00Q P008 O00B 112.28(10) . . ? O00Q P008 O00Y 111.52(11) . . ? O00Q P008 O010 106.21(11) . . ? O00Y P008 O010 107.48(13) . . ? O00A P009 O00N 114.24(10) . . ? O00A P009 O00S 106.04(10) . . ? O00A P009 O00W 114.02(11) . . ? O00N P009 O00S 109.72(11) . . ? O00N P009 O00W 105.04(11) . . ? O00W P009 O00S 107.63(11) . . ? Zn02 O00A Zn01 98.05(7) 1_755 1_655 ? P009 O00A Zn01 132.67(10) . 1_655 ? P009 O00A Zn02 127.87(10) . 1_755 ? Zn03 O00B Zn02 97.90(7) . 1_655 ? P008 O00B Zn02 128.74(10) . 1_655 ? P008 O00B Zn03 128.77(10) . . ? Zn03 O00C Zn02 97.45(7) . 1_655 ? P004 O00C Zn02 130.85(10) . 1_655 ? P004 O00C Zn03 131.03(10) . . ? Zn03 O00D Zn01 96.85(7) . 1_655 ? P006 O00D Zn01 126.23(10) . 1_655 ? P006 O00D Zn03 133.26(10) . . ? Zn01 O00F Zn02 98.72(7) . 1_655 ? P007 O00F Zn01 129.24(10) . . ? P007 O00F Zn02 126.90(10) . 1_655 ? Zn01 O00G Zn03 100.45(7) . 1_455 ? P005 O00G Zn01 128.67(10) . . ? P005 O00G Zn03 130.21(10) . 1_455 ? P004 O00H Zn01 131.66(10) . . ? P005 O00K Zn02 131.79(10) . . ? P009 O00N Zn03 128.66(11) . . ? N013 N011 N012 105.9(2) . . ? N011 N012 C015 112.1(2) . . ? N011 N013 C014 112.2(2) . . ? N013 C014 C015 105.0(2) . . ? N013 C014 C017 132.4(3) . . ? C015 C014 C017 122.6(3) . . ? N012 C015 C014 104.8(2) . . ? N012 C015 C016 133.1(3) . . ? C014 C015 C016 122.1(3) . . ? C019 C016 C015 115.0(3) . . ? C018 C017 C014 115.2(3) . . ? C017 C018 C019 122.2(3) . . ? C016 C019 C018 122.9(3) . . ? _shelx_res_file ; TITL exp_2068_a.res in P-1 exp_2068.res created by SHELXL-2017/1 at 18:48:50 on 26-Aug-2020 REM Old TITL exp_2068_a.res in P-1 REM SHELXT solution in P-1 REM R1 0.049, Rweak 0.006, Alpha 0.062, Orientation as input REM Formula found by SHELXT: N3 O9 P2 Zn CELL 0.71073 7.4765 14.1513 15.0795 115.507 99.363 99.595 ZERR 2 0.0001 0.0003 0.0004 0.003 0.002 0.002 LATT 1 SFAC C N O P Zn UNIT 12 6 54 12 6 L.S. 99 PLAN 20 SIZE 0.05 0.15 0.2 list 4 fmap 2 53 acta REM REM REM WGHT 0.025900 4.419500 FVAR 0.39669 ZN01 5 0.164897 0.411832 0.262258 11.00000 0.00413 0.00571 = 0.00678 0.00299 0.00124 0.00062 ZN02 5 -0.585199 0.255617 0.158485 11.00000 0.00464 0.00649 = 0.00710 0.00312 0.00145 0.00132 ZN03 5 0.767483 0.365507 0.111705 11.00000 0.00447 0.00589 = 0.00679 0.00269 0.00177 0.00094 P004 4 0.599353 0.525135 0.288207 11.00000 0.00409 0.00525 = 0.00674 0.00178 0.00179 0.00058 P005 4 -0.179372 0.220671 0.232935 11.00000 0.00377 0.00610 = 0.00814 0.00411 0.00179 0.00093 P006 4 1.084437 0.603251 0.203632 11.00000 0.00617 0.00763 = 0.01441 0.00734 0.00325 0.00147 P007 4 0.386826 0.311048 0.390378 11.00000 0.00557 0.00797 = 0.00636 0.00394 0.00150 0.00167 P008 4 0.503446 0.125061 -0.062587 11.00000 0.00760 0.00875 = 0.00706 0.00062 0.00160 0.00038 P009 4 1.100413 0.288593 0.008369 11.00000 0.00467 0.01030 = 0.00588 0.00297 0.00097 0.00218 O00A 3 1.209389 0.320575 0.114903 11.00000 0.00641 0.00866 = 0.00657 0.00309 0.00106 0.00264 O00B 3 0.531905 0.230408 0.034847 11.00000 0.00850 0.00587 = 0.00654 0.00062 0.00172 0.00050 O00C 3 0.604593 0.413260 0.212505 11.00000 0.00614 0.00549 = 0.00821 0.00146 0.00269 0.00080 O00D 3 1.005559 0.497925 0.204069 11.00000 0.00728 0.00496 = 0.00995 0.00395 0.00130 -0.00018 O00E 3 0.111344 0.493592 0.402080 11.00000 0.00921 0.01183 = 0.00770 0.00156 0.00116 0.00168 O00F 3 0.307025 0.309292 0.289353 11.00000 0.00760 0.00702 = 0.00624 0.00322 0.00182 0.00235 O00G 3 -0.098142 0.305664 0.203760 11.00000 0.00480 0.00753 = 0.01104 0.00561 0.00143 0.00016 O00H 3 0.412410 0.529339 0.313468 11.00000 0.00447 0.00719 = 0.01032 0.00295 0.00230 0.00119 O00I 3 -0.778875 0.107090 0.097902 11.00000 0.00967 0.00773 = 0.01748 0.00375 0.00435 0.00056 O00J 3 0.631642 0.437579 0.033714 11.00000 0.01037 0.01151 = 0.01329 0.00833 0.00299 0.00218 O00K 3 -0.390795 0.195982 0.214902 11.00000 0.00383 0.00928 = 0.01121 0.00572 0.00207 0.00131 O00L 3 0.544224 0.413940 0.461002 11.00000 0.00802 0.01183 = 0.01057 0.00358 -0.00010 -0.00041 O00M 3 0.473292 0.210382 0.364953 11.00000 0.01041 0.01141 = 0.01355 0.00874 0.00573 0.00594 O00N 3 0.915848 0.319978 0.002429 11.00000 0.00630 0.02126 = 0.00825 0.00527 0.00239 0.00558 O00O 3 0.629918 0.608708 0.246204 11.00000 0.01255 0.01129 = 0.01789 0.00968 0.00852 0.00494 O00P 3 0.235308 0.292757 0.441376 11.00000 0.00732 0.01263 = 0.00703 0.00442 0.00299 0.00182 O00Q 3 0.298886 0.074250 -0.121515 11.00000 0.00922 0.00835 = 0.01084 0.00174 -0.00005 -0.00101 O00R 3 0.949040 0.673325 0.209809 11.00000 0.00820 0.00852 = 0.01114 0.00563 0.00165 0.00195 O00S 3 1.233817 0.347167 -0.034328 11.00000 0.00893 0.01926 = 0.01197 0.01010 0.00340 0.00446 O00T 3 -0.114766 0.117574 0.172047 11.00000 0.01061 0.00646 = 0.02483 0.00591 0.00951 0.00391 O00U 3 0.764956 0.564951 0.384403 11.00000 0.00627 0.01403 = 0.00798 0.00036 0.00077 0.00338 O00V 3 -0.103959 0.258168 0.348430 11.00000 0.00698 0.02417 = 0.01132 0.00993 0.00078 -0.00018 O00W 3 1.047318 0.165490 -0.064770 11.00000 0.01124 0.01120 = 0.01286 -0.00033 0.00095 0.00078 O00X 3 1.150266 0.577131 0.104557 11.00000 0.02210 0.02574 = 0.02424 0.01960 0.01616 0.01534 O00Y 3 0.589901 0.045626 -0.037630 11.00000 0.01642 0.01202 = 0.02304 0.00529 0.00376 0.00645 O00Z 3 1.257420 0.673260 0.297396 11.00000 0.00920 0.00802 = 0.02794 0.00673 -0.00450 -0.00063 O010 3 0.608138 0.150595 -0.134735 11.00000 0.01490 0.02834 = 0.00970 0.00689 0.00392 -0.00465 N011 2 1.177163 0.948583 0.303531 11.00000 0.01971 0.01680 = 0.01436 0.00627 0.00480 0.00493 N012 2 1.121632 0.883859 0.341107 11.00000 0.01588 0.01097 = 0.01515 0.00319 0.00282 0.00086 N013 2 1.270441 1.042286 0.382209 11.00000 0.01875 0.01312 = 0.01712 0.00786 0.00540 0.00224 C014 1 1.278202 1.039948 0.472442 11.00000 0.01353 0.01276 = 0.01615 0.00609 0.00255 0.00172 C015 1 1.180670 0.934552 0.445246 11.00000 0.01449 0.01340 = 0.01612 0.00731 0.00310 0.00371 C016 1 1.158703 0.899878 0.518195 11.00000 0.02721 0.02725 = 0.02945 0.02066 0.01142 0.00967 C017 1 1.359237 1.119075 0.574025 11.00000 0.01966 0.02339 = 0.01931 0.00160 -0.00235 0.00315 C018 1 1.336604 1.084969 0.645384 11.00000 0.03054 0.04223 = 0.01365 0.00591 -0.00212 0.01345 C019 1 1.239448 0.977816 0.617725 11.00000 0.03859 0.04667 = 0.02539 0.02477 0.01146 0.01966 HKLF 4 REM exp_2068_a.res in P-1 REM R1 = 0.0311 for 8116 Fo > 4sig(Fo) and 0.0329 for all 8569 data REM 406 parameters refined using 0 restraints END WGHT 0.0259 4.4195 REM Highest difference peak 0.954, deepest hole -0.662, 1-sigma level 0.130 Q1 1 0.7388 0.6215 0.2359 11.00000 0.05 0.95 Q2 1 0.2019 0.5413 0.4533 11.00000 0.05 0.94 Q3 1 -0.8876 0.1010 0.1069 11.00000 0.05 0.94 Q4 1 0.5212 0.4159 0.0205 11.00000 0.05 0.93 Q5 1 1.1737 0.3423 -0.0973 11.00000 0.05 0.93 Q6 1 0.0059 0.5138 0.4025 11.00000 0.05 0.91 Q7 1 1.1163 0.6172 0.0792 11.00000 0.05 0.91 Q8 1 0.0081 0.2644 0.3776 11.00000 0.05 0.89 Q9 1 0.5531 0.1599 -0.0847 11.00000 0.05 0.88 Q10 1 0.6553 0.4395 -0.0161 11.00000 0.05 0.87 Q11 1 1.3319 1.1005 0.3758 11.00000 0.05 0.86 Q12 1 -0.7522 0.0465 0.0811 11.00000 0.05 0.84 Q13 1 1.3184 0.6238 0.3005 11.00000 0.05 0.82 Q14 1 1.4024 1.1413 0.7155 11.00000 0.05 0.81 Q15 1 1.4270 1.1855 0.5906 11.00000 0.05 0.81 Q16 1 1.1280 0.1236 -0.0817 11.00000 0.05 0.80 Q17 1 1.2361 0.9664 0.6726 11.00000 0.05 0.79 Q18 1 1.0595 0.8183 0.3006 11.00000 0.05 0.78 Q19 1 -0.1900 0.0574 0.1563 11.00000 0.05 0.78 Q20 1 0.5265 0.1996 0.3185 11.00000 0.05 0.73 ; _shelx_res_checksum 15464 _shelx_hkl_file ; 0 -2 1 4363.62 193.14 0 2 -1 4496.06 193.15 0 2 -1 4388.05 193.17 0 4 -2 38.77 1.82 0 4 -2 36.95 2.04 0 -4 2 35.86 1.96 0 4 -2 39.43 1.83 0 -4 2 36.84 2.02 0 4 -2 38.72 1.98 0 6 -3 881.32 37.25 0 6 -3 853.10 37.19 0 -6 3 835.54 37.14 0 6 -3 857.13 36.91 0 -6 3 855.82 37.28 0 6 -3 795.45 36.92 0 8 -4 645.00 28.90 0 8 -4 646.84 28.72 0 -8 4 660.13 29.06 0 8 -4 649.70 28.94 0 -8 4 653.81 28.84 0 8 -4 642.91 28.52 0 8 -4 640.72 28.56 0 -10 5 1763.27 79.29 0 10 -5 1729.49 79.36 0 -10 5 1733.61 79.80 0 10 -5 1749.78 79.09 0 10 -5 1945.87 79.14 0 10 -5 1829.68 79.64 0 -12 6 201.98 9.60 0 12 -6 195.53 9.00 0 12 -6 186.53 8.60 0 -12 6 184.93 8.88 0 14 -7 9.22 1.35 0 -14 7 10.75 1.86 0 -16 8 12.31 2.04 0 -18 9 121.86 7.48 0 -20 10 77.16 5.67 0 -19 10 260.53 13.62 0 -19 10 252.98 13.38 0 -17 9 22.99 2.85 0 -15 8 764.73 35.10 0 -13 7 32.88 2.65 0 13 -7 32.12 2.18 0 11 -6 765.58 35.17 0 11 -6 789.51 35.54 0 -11 6 784.51 35.46 0 11 -6 851.98 35.18 0 -11 6 767.04 36.05 0 9 -5 2823.36 122.74 0 9 -5 2820.62 123.22 0 9 -5 2719.21 122.72 0 9 -5 2844.27 122.99 0 -9 5 2805.14 123.14 0 -9 5 2959.36 123.44 0 -7 4 16.94 1.39 0 7 -4 20.09 1.46 0 -7 4 18.35 1.32 0 7 -4 18.04 1.02 0 7 -4 19.23 1.22 0 7 -4 18.42 1.36 0 7 -4 18.26 1.06 0 7 -4 18.36 1.50 0 5 -3 748.64 32.32 0 5 -3 727.74 32.65 0 -5 3 763.76 32.64 0 -5 3 716.49 32.54 0 5 -3 745.05 32.57 0 5 -3 713.98 32.31 0 5 -3 768.25 32.60 0 5 -3 735.12 32.46 0 -3 2 218.33 9.80 0 -3 2 212.85 9.77 0 3 -2 218.69 9.83 0 3 -2 211.03 9.79 0 3 -2 229.78 9.78 0 3 -2 218.77 9.71 0 3 -1 1427.58 58.50 0 -3 1 1248.12 58.54 0 3 -1 1325.30 58.60 0 3 -1 1311.61 58.55 0 5 -2 672.50 29.61 0 5 -2 663.79 29.81 0 -5 2 650.85 29.72 0 -5 2 634.84 29.85 0 5 -2 671.99 29.76 0 5 -2 704.98 29.59 0 -7 3 428.84 19.27 0 -7 3 432.70 19.41 0 7 -3 441.09 19.52 0 7 -3 427.21 19.22 0 7 -3 430.29 19.18 0 7 -3 454.82 19.49 0 -7 3 417.96 19.55 0 -9 4 499.33 22.82 0 9 -4 527.85 22.57 0 -9 4 484.14 22.64 0 9 -4 506.41 22.93 0 -9 4 523.81 23.12 0 9 -4 505.46 22.51 0 -11 5 273.21 12.20 0 11 -5 233.64 11.29 0 11 -5 247.36 11.59 0 11 -5 242.56 11.84 0 -11 5 252.52 11.51 0 11 -5 264.92 11.34 0 13 -6 18.97 1.99 0 13 -6 16.34 1.61 0 -13 6 18.97 2.06 0 -15 7 28.34 2.87 0 -17 8 12.61 2.34 0 -19 9 48.12 4.33 0 -20 11 7.90 2.51 0 -18 10 -1.45 1.91 0 -18 10 3.49 1.88 0 -16 9 64.43 4.48 0 -16 9 51.01 4.07 0 -14 8 183.60 9.25 0 -14 8 175.32 8.99 0 14 -8 165.02 8.21 0 -12 7 481.41 21.59 0 -12 7 464.72 20.87 0 -12 7 452.47 21.67 0 12 -7 461.34 20.93 0 10 -6 461.34 19.33 0 -10 6 421.78 20.23 0 10 -6 403.73 19.31 0 10 -6 453.89 19.71 0 10 -6 466.56 19.84 0 -10 6 467.96 20.23 0 -8 5 7.26 0.99 0 -8 5 7.88 1.08 0 8 -5 6.82 0.57 0 8 -5 8.65 0.84 0 8 -5 6.32 0.99 0 8 -5 9.23 0.60 0 8 -5 6.23 1.05 0 -8 5 8.37 0.94 0 6 -4 192.45 8.58 0 -6 4 174.99 8.66 0 6 -4 191.82 8.38 0 -6 4 169.76 8.81 0 6 -4 191.36 8.74 0 6 -4 185.80 8.37 0 6 -4 193.49 8.82 0 -6 4 210.52 8.84 0 -4 3 4262.71 174.70 0 4 -3 4084.26 174.55 0 -4 3 4113.65 174.64 0 4 -3 3851.69 174.71 0 4 -3 3933.22 174.65 0 -4 3 3591.36 174.71 0 2 -2 319.73 13.69 0 2 -2 315.38 13.59 0 -2 2 311.68 13.61 0 2 -2 321.37 13.65 0 -2 2 274.35 13.67 0 -2 2 303.60 13.65 0 2 -2 307.66 13.60 0 2 0 286.50 12.07 0 2 0 271.47 12.06 0 -2 0 257.17 12.04 0 -2 0 252.81 12.03 0 2 0 267.13 12.04 0 -4 1 816.77 36.66 0 -4 1 820.45 36.60 0 4 -1 817.24 36.74 0 4 -1 832.93 36.61 0 4 -1 844.01 36.68 0 -4 1 868.16 36.77 0 -6 2 237.79 11.43 0 -6 2 252.62 11.36 0 6 -2 262.82 11.61 0 -6 2 246.57 11.61 0 -6 2 285.46 11.71 0 6 -2 269.76 11.37 0 6 -2 256.93 11.31 0 6 -2 251.65 11.50 0 8 -3 2534.03 110.48 0 8 -3 2514.80 110.42 0 8 -3 2322.58 110.45 0 -8 3 2494.03 110.19 0 -8 3 2595.41 110.36 0 -8 3 2781.19 110.66 0 -8 3 2612.40 110.64 0 8 -3 2491.42 110.15 0 8 -3 2429.82 110.09 0 -10 4 1022.73 46.66 0 -10 4 1039.54 46.10 0 10 -4 1042.32 46.40 0 -10 4 1096.58 46.66 0 10 -4 1020.04 45.96 0 10 -4 1054.64 46.00 0 12 -5 69.98 3.48 0 -12 5 58.20 4.08 0 -12 5 64.17 4.29 0 12 -5 71.20 4.10 0 12 -5 71.30 3.79 0 -12 5 69.04 3.64 0 14 -6 136.06 7.32 0 -14 6 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184.51 8.55 0 3 3 187.36 8.55 0 -3 -3 187.56 8.51 0 3 3 193.65 8.37 0 5 2 1049.06 44.96 0 -5 -2 977.70 44.94 0 -5 -2 1075.08 44.96 0 -5 -2 1029.21 44.79 0 -5 -2 991.53 44.83 0 5 2 979.73 44.88 0 5 2 984.34 44.87 0 5 2 1048.86 44.89 0 5 2 1019.32 44.86 0 5 2 984.97 44.77 0 7 1 594.04 26.49 0 7 1 600.19 26.41 0 -7 -1 592.34 26.46 0 7 1 583.51 26.43 0 -7 -1 579.06 26.58 0 7 1 580.44 26.46 0 9 0 23.20 2.01 0 -9 0 27.30 2.11 0 9 0 28.18 2.09 0 -9 0 25.91 2.20 0 11 -1 39.33 2.59 0 -11 1 45.28 3.09 0 -13 2 25.81 2.59 0 13 -2 26.13 2.48 0 13 -2 27.79 2.15 0 -15 3 228.49 12.05 0 -15 3 229.63 12.06 0 15 -3 247.50 11.89 0 -17 4 56.81 4.61 0 17 -4 57.94 4.47 0 -17 4 60.46 4.87 0 19 -5 275.87 14.25 0 -19 5 298.88 15.08 0 -19 5 291.28 15.01 0 -18 14 66.02 5.07 0 -18 14 66.42 4.62 0 -16 13 0.67 1.56 0 -16 13 2.98 1.68 0 -14 12 36.82 3.31 0 -14 12 48.28 3.21 0 -12 11 154.93 7.89 0 12 -11 152.51 7.37 0 -12 11 163.61 8.24 0 -10 10 79.53 4.48 0 -10 10 80.67 4.23 0 10 -10 71.62 3.87 0 -8 9 14.88 0.86 0 8 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74.00 0 -7 9 1700.08 73.79 0 -7 9 1661.53 73.56 0 7 -9 1720.15 73.95 0 -5 8 2238.99 99.49 0 -5 8 2207.02 99.54 0 -5 8 2248.09 99.81 0 -5 8 2247.07 99.73 0 -5 8 2306.78 99.66 0 5 -8 2287.79 99.77 0 -5 8 2254.69 99.62 0 5 -8 2292.34 99.84 0 5 -8 2417.63 99.71 0 3 -7 120.27 5.50 0 3 -7 115.02 5.47 0 -3 7 117.66 5.49 0 -3 7 112.30 5.39 0 -3 7 107.60 5.22 0 -3 7 111.10 5.29 0 3 -7 112.54 5.46 0 -3 7 111.63 5.42 0 3 -7 114.67 5.49 0 -1 6 177.87 8.34 0 -1 6 178.88 8.14 0 -1 6 179.42 8.40 0 1 -6 177.24 8.25 0 1 -6 182.47 8.43 0 -1 6 178.79 8.37 0 1 -6 183.08 8.39 0 1 -6 186.08 8.47 0 -1 6 177.10 8.34 0 1 -6 178.65 8.38 0 1 5 121.40 5.83 0 1 5 113.57 5.84 0 1 5 125.33 5.55 0 1 5 125.98 5.71 0 -1 -5 124.05 5.98 0 -1 -5 127.18 5.73 0 1 5 112.48 5.91 0 1 5 113.79 5.81 0 -1 -5 120.90 5.93 0 -1 -5 121.77 5.84 0 3 4 95.63 4.80 0 -3 -4 95.73 4.65 0 3 4 92.05 4.45 0 3 4 94.30 4.71 0 3 4 98.67 4.76 0 3 4 94.89 4.62 0 -3 -4 88.94 4.44 0 -5 -3 44.88 2.40 0 5 3 38.85 2.31 0 5 3 46.14 2.64 0 -5 -3 47.58 2.61 0 5 3 43.99 2.56 0 5 3 38.95 2.45 0 5 3 42.80 2.55 0 -5 -3 41.62 2.58 0 5 3 40.50 2.52 0 -5 -3 37.64 2.41 0 -7 -2 621.71 27.23 0 -7 -2 602.05 27.06 0 7 2 606.62 27.17 0 -7 -2 601.83 27.22 0 7 2 595.27 27.04 0 7 2 591.11 27.14 0 7 2 598.83 27.11 0 9 1 111.08 5.48 0 -9 -1 98.81 5.55 0 -9 -1 91.55 5.29 0 -11 0 774.99 33.88 0 11 0 782.61 33.63 0 -11 0 703.67 33.97 0 11 0 714.86 33.76 0 -13 1 27.43 2.79 0 13 -1 25.63 2.57 0 13 -1 30.79 2.39 0 -15 2 626.13 29.19 0 15 -2 628.74 29.02 0 17 -3 167.85 9.26 0 -17 3 172.66 9.57 0 -17 3 169.56 9.59 0 -19 4 88.67 5.70 0 19 -4 66.12 4.84 0 -18 15 -0.49 2.27 0 -16 14 40.42 3.64 0 -16 14 41.23 3.32 0 -14 13 462.96 21.22 0 -14 13 433.00 20.74 0 -12 12 286.06 14.83 0 -12 12 325.11 14.62 0 12 -12 310.76 14.14 0 10 -11 335.70 15.12 0 -10 11 320.50 15.64 0 -10 11 342.18 15.18 0 10 -11 334.06 15.44 0 -10 11 321.50 15.34 0 8 -10 1430.96 64.68 0 -8 10 1460.91 64.58 0 -8 10 1476.04 64.23 0 -8 10 1479.58 64.51 0 8 -10 1446.88 64.47 0 -8 10 1398.74 64.79 0 8 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173.52 8.13 0 -6 -3 153.86 8.14 0 -8 -2 406.23 17.87 0 -8 -2 374.33 17.59 0 8 2 373.97 17.68 0 -10 -1 1038.30 44.82 0 -10 -1 955.75 44.54 0 10 1 999.55 44.61 0 12 0 11.01 1.98 0 -12 0 12.73 2.07 0 12 0 9.61 1.72 0 -12 0 12.32 2.40 0 14 -1 49.65 3.83 0 -14 1 51.08 4.02 0 14 -1 54.66 3.49 0 -16 2 12.09 2.55 0 16 -2 9.26 2.49 0 -18 3 68.83 5.26 0 18 -3 68.11 4.63 0 -18 3 66.47 5.37 0 -17 15 16.38 2.91 0 -15 14 79.63 4.72 0 15 -14 71.70 4.69 0 -15 14 78.89 5.18 0 -13 13 244.69 12.40 0 -13 13 250.90 12.04 0 13 -13 249.09 12.00 0 11 -12 129.55 6.84 0 -11 12 132.88 7.10 0 -11 12 132.83 6.77 0 11 -12 137.71 6.53 0 -9 11 144.26 7.68 0 9 -11 157.98 7.01 0 -9 11 152.16 7.44 0 9 -11 141.96 7.56 0 9 -11 157.51 7.36 0 -9 11 155.26 7.01 0 -9 11 151.07 7.35 0 7 -10 65.46 3.74 0 -7 10 66.43 3.77 0 -7 10 72.64 3.65 0 -7 10 71.56 3.26 0 7 -10 69.84 3.67 0 -7 10 75.15 3.62 0 -7 10 67.26 3.42 0 -7 10 63.80 3.33 0 7 -10 70.22 3.49 0 -5 9 1294.36 56.97 0 5 -9 1327.74 57.01 0 5 -9 1350.13 56.96 0 -5 9 1254.06 56.80 0 -5 9 1295.75 56.68 0 5 -9 1310.38 57.06 0 -5 9 1233.98 56.94 0 -5 9 1271.80 56.86 0 3 -8 263.20 12.10 0 -3 8 260.30 12.04 0 -3 8 263.23 12.03 0 3 -8 263.45 12.10 0 3 -8 257.53 12.10 0 3 -8 277.91 12.14 0 -3 8 255.21 11.85 0 -3 8 264.38 12.09 0 1 -7 1325.10 59.44 0 -1 7 1346.54 59.07 0 -1 7 1325.76 59.31 0 -1 7 1355.93 59.39 0 1 -7 1370.52 59.43 0 -1 7 1329.56 59.34 0 1 -7 1349.63 59.36 0 1 -7 1375.01 59.22 0 -1 7 1310.36 59.30 0 -1 -6 769.69 36.22 0 1 6 817.43 36.07 0 1 6 776.95 36.09 0 1 6 813.71 36.15 0 -1 -6 823.85 36.08 0 -1 -6 807.49 36.19 0 -1 -6 831.21 35.93 0 1 6 840.09 35.72 0 1 6 791.76 36.05 0 1 6 790.36 36.17 0 1 6 804.89 35.90 0 3 5 337.94 14.76 0 -3 -5 287.88 14.77 0 -3 -5 324.80 14.76 0 3 5 305.66 14.86 0 3 5 332.22 14.89 0 -3 -5 333.95 14.56 0 3 5 319.10 14.96 0 3 5 335.39 14.55 0 5 4 1157.32 53.27 0 -5 -4 1141.21 53.62 0 5 4 1210.54 53.55 0 5 4 1285.36 53.61 0 -5 -4 1227.60 53.29 0 -5 -4 1227.72 53.53 0 5 4 1208.55 53.46 0 7 3 11.85 1.44 0 -7 -3 13.68 1.43 0 -7 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89.52 4.83 0 -8 -3 79.19 4.49 0 10 2 4.86 1.45 0 -10 -2 0.28 1.36 0 -10 -2 2.31 1.30 0 12 1 204.06 10.37 0 12 1 207.27 10.18 0 -12 -1 207.40 10.37 0 -12 -1 201.35 10.58 0 -14 0 41.16 3.68 0 14 0 37.51 3.07 0 14 0 42.44 3.47 0 -14 0 41.81 3.71 0 -16 1 22.36 3.57 0 16 -1 21.24 3.00 0 -16 1 24.88 3.29 0 18 -2 2.91 1.41 0 -18 2 -0.98 2.11 0 -18 2 1.86 1.63 0 -17 16 122.75 7.43 0 -15 15 2.75 1.63 0 15 -15 5.17 1.90 0 -13 14 0.66 1.34 0 13 -14 1.47 1.61 0 -13 14 0.96 1.07 0 -11 13 12.86 1.42 0 -11 13 9.54 1.60 0 11 -13 11.60 1.35 0 9 -12 1.45 0.65 0 -9 12 3.27 0.85 0 -9 12 3.31 1.11 0 9 -12 2.53 0.97 0 -9 12 1.54 0.80 0 -7 11 1234.44 55.53 0 -7 11 1266.53 55.60 0 -7 11 1284.79 55.34 0 7 -11 1268.27 55.76 0 -7 11 1217.78 55.83 0 7 -11 1247.59 55.60 0 7 -11 1249.23 55.86 0 -7 11 1252.32 55.73 0 -7 11 1271.11 55.39 0 -5 10 1477.41 64.78 0 -5 10 1510.14 64.47 0 5 -10 1535.21 64.85 0 5 -10 1478.21 64.87 0 5 -10 1492.11 64.85 0 -5 10 1439.19 64.54 0 5 -10 1364.15 64.75 0 -5 10 1446.52 64.67 0 -5 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262.13 12.26 2 8 -1 258.57 12.32 2 8 -1 274.56 12.32 2 8 -1 267.47 12.21 -2 -8 1 270.24 12.39 -2 -8 1 263.00 12.60 -2 -8 1 257.27 12.47 2 10 -2 1012.14 45.56 2 10 -2 1054.44 45.57 -2 -10 2 1019.99 45.63 2 10 -2 1039.15 45.72 -2 -10 2 960.65 46.03 -2 -10 2 1053.41 45.98 2 12 -3 2024.76 90.62 -2 -12 3 2031.28 91.09 -2 -12 3 2101.00 91.02 -2 -14 4 235.82 11.85 2 14 -4 228.69 11.36 2 16 -5 232.43 11.80 -2 -16 5 244.75 12.39 -2 -18 6 75.35 5.77 -2 -18 6 81.63 5.74 2 -19 13 456.46 22.51 2 -17 12 464.71 22.45 -2 15 -11 80.38 4.51 2 -15 11 70.99 4.96 2 -15 11 74.94 4.62 2 -13 10 145.53 7.91 2 -13 10 150.11 8.33 2 -11 9 32.64 2.60 -2 11 -9 35.39 2.46 -2 11 -9 33.83 2.22 -2 11 -9 32.50 1.99 2 -11 9 33.25 2.27 2 -9 8 103.24 4.98 -2 9 -8 102.48 5.26 -2 9 -8 104.77 4.94 -2 9 -8 97.79 4.91 2 -9 8 94.08 5.29 2 -9 8 99.39 5.01 -2 7 -7 389.73 17.67 2 -7 7 397.85 17.73 2 -7 7 411.60 17.91 -2 7 -7 413.09 17.92 -2 7 -7 411.30 17.48 2 -7 7 371.10 17.38 -2 7 -7 420.43 17.75 2 -7 7 376.22 17.53 2 -7 7 369.84 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2651.81 114.97 2 5 1 2409.75 114.90 2 5 1 2502.26 115.04 -2 -5 -1 2658.19 115.04 -2 -5 -1 2717.92 114.92 -2 -7 0 5.81 1.04 2 7 0 9.24 1.21 2 7 0 7.51 1.16 -2 -7 0 9.64 1.18 2 7 0 7.62 1.24 2 7 0 11.08 1.26 2 7 0 5.71 1.20 -2 -7 0 4.52 1.06 -2 -7 0 6.79 1.11 -2 -9 1 106.99 6.10 2 9 -1 115.17 5.89 2 9 -1 112.83 5.73 -2 -9 1 113.42 5.88 2 9 -1 126.81 5.87 -2 -9 1 111.70 6.02 2 11 -2 1389.67 61.57 -2 -11 2 1332.20 61.41 -2 -11 2 1453.26 62.04 -2 -11 2 1401.13 61.83 2 13 -3 500.41 23.99 -2 -13 3 543.79 24.60 -2 -13 3 535.52 24.42 2 15 -4 72.96 4.74 -2 -15 4 76.85 5.13 -2 -17 5 4.88 2.59 2 -18 13 50.19 4.30 2 -16 12 165.30 9.34 2 -16 12 173.60 8.91 2 -14 11 2.16 1.40 2 -14 11 3.05 1.33 -2 14 -11 1.31 1.30 -2 12 -10 432.10 19.02 -2 12 -10 440.97 19.55 2 -12 10 410.96 19.48 2 -12 10 399.80 19.85 2 -10 9 215.26 9.30 -2 10 -9 194.05 9.55 -2 10 -9 191.68 9.19 -2 10 -9 212.36 9.29 2 -10 9 184.44 9.35 2 -10 9 189.38 9.74 -2 8 -8 59.39 3.22 2 -8 8 53.84 3.03 -2 8 -8 45.33 2.88 -2 8 -8 51.57 2.78 -2 8 -8 54.13 3.11 2 -8 8 58.45 2.87 2 -8 8 60.87 3.26 2 -6 7 14.31 1.30 2 -6 7 15.11 1.19 2 -6 7 13.67 1.17 -2 6 -7 14.66 1.43 -2 6 -7 14.70 0.90 -2 6 -7 13.34 1.20 -2 6 -7 13.04 1.31 2 -6 7 14.06 0.88 -2 6 -7 13.66 1.20 2 -4 6 181.97 7.95 -2 4 -6 170.82 8.15 2 -4 6 177.77 8.20 2 -4 6 175.21 8.24 -2 4 -6 172.37 7.89 -2 4 -6 181.83 8.27 -2 4 -6 149.60 8.19 2 -2 5 299.79 12.89 -2 2 -5 282.79 13.11 -2 2 -5 297.44 12.69 -2 2 -5 249.45 13.07 2 -2 5 286.30 13.15 2 -2 5 270.12 13.11 -2 0 -4 24.20 1.17 -2 0 -4 18.80 1.50 2 0 4 22.10 1.31 2 0 4 24.41 1.67 2 0 4 22.92 1.62 -2 0 -4 22.49 1.28 -2 0 -4 23.01 1.55 -2 -2 -3 497.14 20.46 -2 -2 -3 468.15 20.45 2 2 3 457.37 20.39 2 2 3 443.09 20.43 2 2 3 428.06 20.23 2 2 3 438.45 20.33 2 2 3 459.00 20.40 -2 -2 -3 442.47 20.18 -2 -2 -3 463.04 20.04 2 2 3 431.24 20.32 2 4 2 249.01 11.50 2 4 2 243.62 11.49 -2 -4 -2 258.89 11.63 -2 -4 -2 261.63 11.54 2 4 2 239.75 11.54 2 4 2 216.35 11.30 2 4 2 249.16 11.51 2 4 2 233.41 11.43 -2 -4 -2 270.14 11.51 -2 -4 -2 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10 712.46 32.19 -2 5 -10 744.55 32.85 -2 5 -10 756.04 32.99 -2 5 -10 713.79 32.99 -2 3 -9 1531.42 68.74 -2 3 -9 1602.93 68.86 -2 3 -9 1565.83 68.80 -2 3 -9 1535.53 68.25 -2 3 -9 1546.63 68.81 -2 1 -8 2146.91 87.78 -2 1 -8 2026.95 87.76 2 -1 8 1932.74 86.98 2 1 7 713.30 29.66 -2 -1 -7 672.50 29.64 2 1 7 611.54 29.03 -2 -1 -7 658.59 28.99 -2 -3 -6 339.50 16.62 2 3 6 377.96 16.57 -2 -3 -6 359.51 15.76 -2 -3 -6 349.35 16.55 2 3 6 325.59 16.16 -2 -3 -6 366.66 16.16 -2 -5 -5 25.98 2.32 -2 -5 -5 29.13 2.30 2 5 5 26.49 1.73 2 5 5 27.99 2.25 -2 -5 -5 26.42 2.11 -2 -5 -5 25.75 1.71 2 7 4 96.73 5.24 -2 -7 -4 97.20 5.42 2 7 4 102.07 5.33 2 7 4 84.39 4.80 -2 -7 -4 99.58 5.21 -2 -7 -4 89.45 4.78 -2 -9 -3 0.99 1.14 2 9 3 1.48 1.33 2 9 3 3.21 1.44 -2 -9 -3 3.25 1.24 -2 -9 -3 1.09 1.50 2 11 2 142.24 7.81 2 11 2 151.53 7.67 -2 -11 -2 147.14 7.96 -2 -11 -2 148.17 7.79 -2 -11 -2 141.32 7.54 2 13 1 62.65 4.69 -2 -13 -1 72.04 5.01 -2 -13 -1 75.42 4.69 2 15 0 26.92 3.43 -2 -15 0 25.76 3.46 -2 -17 1 362.69 17.77 -2 18 -17 0.78 1.35 2 -16 16 1.98 1.72 -2 16 -16 5.47 2.25 -2 14 -15 96.50 5.91 2 -14 15 96.83 5.76 -2 12 -14 329.06 15.77 -2 12 -14 327.26 15.42 2 -12 14 323.27 15.54 -2 10 -13 594.09 27.05 -2 10 -13 611.23 27.65 -2 10 -13 613.94 27.40 2 -10 13 592.16 27.28 2 -8 12 65.70 3.61 -2 8 -12 69.72 3.77 -2 8 -12 64.08 3.96 -2 8 -12 62.61 4.07 2 -6 11 24.56 1.57 -2 6 -11 23.20 2.17 -2 6 -11 30.00 2.13 -2 6 -11 23.94 2.14 -2 6 -11 27.81 2.22 -2 4 -10 175.71 9.08 -2 4 -10 183.79 9.04 -2 4 -10 185.56 9.14 -2 4 -10 184.74 9.20 -2 4 -10 188.65 8.47 -2 2 -9 158.75 8.16 -2 2 -9 161.91 8.11 -2 2 -9 167.62 8.13 -2 2 -9 158.98 8.11 -2 0 -8 773.63 33.96 2 0 8 734.42 33.23 -2 0 -8 759.22 33.21 -2 -2 -7 1094.41 46.77 2 2 7 1112.81 46.77 2 2 7 990.10 46.20 -2 -2 -7 1033.29 46.18 -2 -4 -6 14.48 1.17 -2 -4 -6 17.38 1.80 -2 -4 -6 18.70 1.77 2 4 6 16.33 1.93 -2 -4 -6 17.79 1.56 2 6 5 228.99 11.20 -2 -6 -5 213.42 11.29 2 6 5 226.92 11.17 -2 -6 -5 243.76 11.08 -2 -6 -5 230.79 10.65 2 8 4 204.14 10.16 2 8 4 193.44 10.03 -2 -8 -4 190.90 10.21 -2 -8 -4 201.22 10.08 -2 -8 -4 217.42 9.75 -2 -10 -3 5.33 1.46 2 10 3 5.33 1.60 2 10 3 12.28 1.97 -2 -10 -3 9.44 1.73 -2 -10 -3 11.55 1.94 2 12 2 166.71 8.59 -2 -12 -2 153.03 8.44 -2 -12 -2 166.30 8.78 -2 -12 -2 155.38 8.30 2 14 1 129.10 7.44 -2 -14 -1 126.20 7.73 -2 -14 -1 134.22 7.46 -2 -16 0 86.36 5.58 2 16 0 93.93 5.63 -2 -16 0 89.58 6.33 -2 17 -17 120.32 6.93 2 -15 16 5.03 1.67 -2 15 -16 15.23 2.70 2 -13 15 20.36 2.26 -2 13 -15 17.52 2.21 -2 13 -15 22.23 2.81 -2 11 -14 144.11 7.72 -2 11 -14 158.33 8.11 2 -11 14 152.21 7.75 -2 9 -13 14.57 1.88 2 -9 13 14.08 1.52 -2 9 -13 13.37 1.55 -2 9 -13 18.21 2.12 2 -7 12 -0.12 0.61 -2 7 -12 -0.26 1.23 -2 7 -12 0.97 1.07 -2 7 -12 -0.69 1.20 -2 5 -11 21.80 2.06 2 -5 11 21.20 1.22 -2 5 -11 20.62 2.07 2 -5 11 21.86 1.26 -2 5 -11 21.68 1.93 -2 5 -11 19.58 2.01 -2 3 -10 745.94 33.14 -2 3 -10 711.92 33.17 -2 3 -10 736.88 32.60 -2 3 -10 741.50 33.17 -2 3 -10 730.29 33.18 -2 1 -9 508.92 23.20 -2 1 -9 535.90 23.22 2 -1 9 495.79 22.33 2 1 8 5.13 1.47 -2 -1 -8 5.93 1.45 -2 -1 -8 3.21 0.85 -2 -3 -7 262.13 11.57 2 3 7 271.70 12.56 -2 -3 -7 254.86 12.50 2 3 7 248.16 12.07 -2 -3 -7 257.60 12.04 -2 -5 -6 249.94 11.45 -2 -5 -6 249.94 12.31 2 5 6 254.34 12.17 -2 -7 -5 1921.92 84.94 2 7 5 1904.66 85.48 -2 -7 -5 1997.53 85.75 2 7 5 1918.02 85.51 -2 -7 -5 1912.90 85.33 2 9 4 73.49 4.31 -2 -9 -4 69.76 4.42 -2 -9 -4 68.52 4.35 2 9 4 68.94 4.34 -2 -9 -4 56.60 3.78 2 11 3 89.30 5.48 -2 -11 -3 92.14 5.11 -2 -11 -3 85.24 5.30 2 11 3 87.40 5.18 -2 -11 -3 80.68 5.37 -2 -13 -2 143.63 8.09 2 13 2 153.73 8.37 -2 -13 -2 161.65 8.69 2 15 1 1.14 1.36 -2 -15 -1 3.19 2.67 -2 16 -17 76.49 4.90 -2 14 -16 8.35 2.43 2 -12 15 278.80 13.65 -2 12 -15 292.18 14.07 -2 12 -15 284.38 13.64 2 -10 14 2.45 1.08 -2 10 -14 1.30 1.19 -2 10 -14 4.69 1.57 -2 10 -14 2.96 1.74 2 -8 13 310.35 13.92 -2 8 -13 290.56 14.14 -2 8 -13 301.90 14.40 -2 8 -13 303.96 14.52 2 -6 12 168.97 7.61 -2 6 -12 157.14 8.17 -2 6 -12 153.79 8.31 -2 6 -12 173.30 8.50 -2 6 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56.06 4.60 -8 12 2 68.95 5.36 -8 12 2 73.90 5.47 -8 12 2 68.05 5.13 -8 10 3 0.47 2.34 -8 10 3 1.83 2.34 -8 10 3 -0.87 1.72 -8 8 4 3.60 2.16 -8 8 4 1.83 2.12 -8 8 4 2.40 1.70 -8 6 5 5.61 1.82 -8 6 5 6.18 1.78 -8 4 6 320.75 16.61 -8 4 6 339.38 16.81 -8 4 6 352.29 16.37 -8 2 7 183.07 9.72 -8 2 7 184.79 9.98 -8 2 7 176.59 9.21 -8 0 8 299.10 14.13 -8 0 8 266.37 14.31 -8 0 8 277.91 13.42 -8 -2 9 82.41 5.27 -8 -4 10 37.16 3.08 -8 -4 10 33.47 3.48 -8 -4 10 28.55 3.61 -8 -6 11 308.78 16.56 -8 -6 11 348.52 16.71 -8 -8 12 98.22 6.59 -8 -8 12 97.83 6.75 -8 15 0 205.98 11.19 -8 13 1 72.55 5.49 -8 13 1 68.65 5.35 -8 11 2 6.07 2.43 -8 11 2 1.79 2.49 -8 11 2 2.24 1.79 -8 9 3 5.41 2.22 -8 9 3 -0.45 2.08 -8 9 3 4.55 1.86 -8 7 4 18.50 2.36 -8 5 5 0.42 1.58 -8 5 5 7.11 2.46 -8 5 5 4.10 1.87 -8 3 6 388.84 19.58 -8 3 6 418.33 19.87 -8 3 6 414.93 19.26 -8 1 7 375.82 18.39 -8 1 7 386.17 18.71 -8 1 7 381.14 17.89 -8 -1 8 66.32 4.63 -8 -1 8 69.03 5.08 -8 -3 9 28.14 2.74 -8 -3 9 27.87 3.35 -8 -5 10 274.99 13.46 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1.73 -9 9 -2 0.47 2.44 -9 9 -2 -2.60 2.04 -9 7 -1 107.15 6.17 -9 7 -1 104.48 6.91 -9 7 -1 113.39 6.60 -9 7 -1 109.57 6.58 -9 5 0 244.64 12.24 -9 5 0 229.16 12.05 -9 3 1 113.11 7.04 -9 3 1 129.13 7.30 -9 3 1 118.20 6.78 -9 1 2 762.18 34.61 -9 1 2 731.63 34.60 -9 1 2 728.62 34.03 -9 1 2 767.38 34.44 -9 -1 3 314.06 16.01 -9 -1 3 306.98 16.26 -9 -1 3 356.07 16.30 -9 -3 4 2.71 1.97 -9 -3 4 3.28 2.64 -9 -3 4 -0.42 2.41 -9 -5 5 18.96 2.45 -9 -5 5 21.38 2.50 -9 -5 5 16.29 2.40 -9 -7 6 67.63 4.78 -9 -7 6 67.61 4.77 -9 14 -5 92.29 5.99 -9 12 -4 131.95 8.16 -9 12 -4 157.36 8.56 -9 10 -3 47.05 3.67 -9 10 -3 44.05 3.92 -9 8 -2 10.09 1.95 -9 8 -2 9.65 2.40 -9 6 -1 30.25 2.76 -9 6 -1 36.17 3.16 -9 6 -1 32.03 3.21 -9 4 0 57.36 4.33 -9 4 0 57.12 4.02 -9 4 0 50.29 4.29 -9 2 1 2.54 1.98 -9 2 1 1.32 1.47 -9 2 1 2.00 2.42 -9 2 1 2.12 2.31 -9 0 2 11.08 2.16 -9 0 2 6.19 1.55 -9 0 2 10.74 2.72 -9 0 2 7.92 2.40 -9 -2 3 98.72 5.88 -9 -2 3 82.28 5.88 -9 -4 4 46.43 3.78 -9 -4 4 46.77 4.30 -9 -4 4 48.29 4.21 -9 -6 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2 0 5.70 2.30 -9 0 1 2.90 1.77 -9 0 1 1.84 1.45 -9 0 1 6.05 2.46 -9 -2 2 6.06 2.08 -9 -2 2 3.03 2.19 -9 -4 3 86.10 5.79 -9 -4 3 100.68 6.19 -9 -4 3 99.07 6.20 -9 -6 4 89.16 5.91 -9 -6 4 97.47 6.01 -9 -6 4 105.94 6.27 -9 -8 5 116.46 6.99 -9 13 -6 1.81 2.10 -9 13 -6 3.68 1.54 -9 11 -5 -0.82 2.14 -9 11 -5 3.68 2.73 -9 11 -5 1.40 1.91 -9 9 -4 195.27 10.43 -9 9 -4 201.21 10.97 -9 9 -4 205.33 10.84 -9 7 -3 672.81 30.11 -9 7 -3 640.40 30.60 -9 7 -3 637.26 30.42 -9 5 -2 0.30 1.37 -9 5 -2 0.77 1.87 -9 5 -2 0.34 2.02 -9 3 -1 756.66 35.16 -9 3 -1 705.62 34.72 -9 3 -1 827.67 35.14 -9 1 0 64.96 4.90 -9 1 0 75.37 4.68 -9 1 0 71.10 4.88 -9 -1 1 49.93 4.18 -9 -1 1 64.35 4.00 -9 -1 1 56.33 4.36 -9 -3 2 122.29 7.47 -9 -3 2 141.73 7.67 -9 -3 2 125.74 7.53 -9 -5 3 83.06 5.59 -9 -5 3 92.45 5.88 -9 -5 3 83.39 5.51 -9 -7 4 416.36 19.59 -9 -7 4 388.79 19.61 -9 12 -6 19.23 2.82 -9 12 -6 15.60 2.15 -9 10 -5 72.80 5.01 -9 10 -5 75.90 5.49 -9 10 -5 69.03 5.16 -9 8 -4 453.09 21.63 -9 8 -4 485.76 22.24 -9 8 -4 436.20 21.89 -9 6 -3 85.71 5.35 -9 6 -3 91.40 6.11 -9 6 -3 88.39 5.72 -9 4 -2 353.03 17.29 -9 4 -2 382.27 17.80 -9 2 -1 6.01 1.85 -9 2 -1 6.93 1.92 -9 0 0 121.14 7.23 -9 0 0 119.86 6.79 -9 0 0 123.74 7.07 -9 -2 1 8.68 2.33 -9 -2 1 1.78 2.32 -9 -2 1 7.96 2.52 -9 -4 2 3.64 2.08 -9 -4 2 4.73 2.62 -9 -4 2 5.96 2.43 -9 -6 3 -0.40 1.83 -9 -6 3 0.43 1.41 -9 13 -7 4.11 1.45 -9 11 -6 145.01 7.96 -9 11 -6 156.80 8.28 -9 9 -5 33.68 3.30 -9 9 -5 35.94 3.94 -9 9 -5 40.76 3.67 -9 7 -4 12.52 2.23 -9 7 -4 10.33 2.82 -9 7 -4 8.85 2.30 -9 5 -3 15.95 2.14 -9 5 -3 15.37 2.47 -9 3 -2 212.56 10.97 -9 3 -2 197.61 10.59 -9 1 -1 437.17 21.28 -9 1 -1 443.60 20.89 -9 -1 0 28.73 3.14 -9 -1 0 27.68 2.70 -9 -1 0 25.39 3.00 -9 -3 1 8.29 2.21 -9 -3 1 7.04 2.74 -9 -5 2 15.08 2.44 -9 -5 2 10.56 1.90 -9 -7 3 10.70 1.96 -9 12 -7 142.27 7.97 -9 12 -7 128.11 7.74 -9 10 -6 344.05 16.92 -9 10 -6 352.18 17.25 -9 10 -6 334.14 17.13 -9 8 -5 235.29 12.31 -9 8 -5 242.78 12.80 -9 8 -5 251.29 12.73 -9 6 -4 749.42 34.02 -9 6 -4 728.69 34.51 -9 6 -4 744.33 34.40 -9 4 -3 -0.31 1.53 -9 4 -3 0.61 1.39 -9 4 -3 1.15 1.95 -9 2 -2 164.63 9.14 -9 2 -2 162.87 8.88 -9 0 -1 219.14 11.60 -9 0 -1 217.54 11.12 -9 -2 0 47.07 3.97 -9 -4 1 193.96 9.96 -9 -4 1 169.39 9.72 -9 -6 2 -1.23 1.99 -9 -6 2 -0.42 1.47 -9 11 -7 5.62 2.26 -9 11 -7 5.00 1.68 -9 9 -6 50.56 3.93 -9 9 -6 50.86 4.42 -9 9 -6 39.22 3.94 -9 7 -5 241.83 12.57 -9 7 -5 251.21 13.06 -9 7 -5 256.33 12.95 -9 5 -4 304.82 14.37 -9 5 -4 288.33 14.83 -9 5 -4 278.65 14.55 -9 3 -3 25.37 2.54 -9 3 -3 27.43 3.06 -9 3 -3 22.33 2.72 -9 1 -2 156.00 8.63 -9 1 -2 147.00 8.25 -9 -1 -1 5.19 2.24 -9 -1 -1 4.42 1.78 -9 -3 0 4.70 2.23 -9 -5 1 64.72 4.77 -9 -7 2 15.62 2.32 -9 10 -7 260.01 13.62 -9 10 -7 257.54 13.88 -9 10 -7 288.00 14.01 -9 8 -6 9.29 2.21 -9 8 -6 13.19 3.12 -9 8 -6 12.05 2.45 -9 6 -5 26.34 2.85 -9 6 -5 19.91 3.06 -9 6 -5 21.00 2.87 -9 4 -4 103.92 6.13 -9 4 -4 105.22 6.58 -9 4 -4 107.95 6.15 -9 2 -3 139.88 7.97 -9 2 -3 131.87 7.62 -9 0 -2 949.11 43.09 -9 0 -2 929.20 42.68 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-9 5 -6 13.81 2.50 -9 3 -5 22.91 2.65 -9 3 -5 28.19 2.72 -9 3 -5 30.24 3.17 -9 1 -4 680.81 31.47 -9 1 -4 660.50 31.14 -9 -1 -3 195.52 10.51 -9 -1 -3 187.09 10.10 -9 -3 -2 10.57 2.80 -9 8 -8 0.42 2.16 -9 8 -8 5.62 2.86 -9 6 -7 209.88 11.76 -9 6 -7 238.15 12.35 -9 6 -7 248.84 12.23 -9 6 -7 226.04 11.86 -9 4 -6 12.54 2.45 -9 4 -6 15.44 2.35 -9 4 -6 12.17 2.91 -9 4 -6 16.85 2.68 -9 2 -5 275.59 13.72 -9 2 -5 252.32 13.36 -9 0 -4 401.35 19.45 -9 0 -4 389.03 19.08 -9 -2 -3 43.98 3.96 -9 7 -8 19.56 2.79 -9 7 -8 18.31 2.69 -9 7 -8 21.29 3.48 -9 5 -7 5.47 1.88 -9 5 -7 1.56 1.99 -9 5 -7 7.10 2.47 -9 5 -7 3.60 2.01 -9 3 -6 6.29 2.01 -9 3 -6 12.05 2.12 -9 3 -6 8.25 2.38 -9 1 -5 45.14 4.06 -9 1 -5 46.06 3.97 -9 -1 -4 20.95 2.90 -9 -1 -4 16.54 2.68 -9 8 -9 31.25 3.38 -9 6 -8 18.19 2.66 -9 6 -8 24.04 2.86 -9 4 -7 9.78 2.30 -9 4 -7 12.45 2.35 -9 4 -7 18.08 2.83 -9 2 -6 82.99 5.80 -9 2 -6 82.91 5.57 -9 0 -5 18.14 2.92 -9 7 -9 22.21 3.09 -9 7 -9 25.39 3.31 -9 5 -8 2.88 1.99 -9 5 -8 1.65 1.87 -9 3 -7 18.81 2.59 -9 3 -7 16.35 2.89 -9 1 -6 385.84 18.93 -9 -1 -5 11.10 2.32 -9 6 -9 7.81 2.45 -9 4 -8 3.31 2.06 -9 4 -8 4.92 1.94 -9 2 -7 48.16 4.15 -9 0 -6 113.53 7.06 -9 3 -8 93.63 6.01 -10 6 9 28.65 3.26 -10 2 11 57.45 4.89 -10 0 12 176.44 10.03 -10 7 8 88.18 6.00 -10 3 10 10.25 2.82 -10 1 11 14.33 2.97 -10 -1 12 41.41 3.82 -10 6 8 18.06 2.74 -10 4 9 -3.27 2.28 -10 2 10 64.52 5.19 -10 0 11 293.62 15.13 -10 7 7 195.74 10.75 -10 5 8 1.10 2.28 -10 5 8 1.74 2.88 -10 5 8 0.42 1.81 -10 3 9 70.68 5.55 -10 3 9 76.43 6.15 -10 1 10 299.02 15.39 -10 -1 11 158.16 9.10 -10 8 6 309.07 16.56 -10 8 6 336.47 16.50 -10 6 7 88.77 6.44 -10 6 7 102.91 6.27 -10 6 7 87.85 6.80 -10 4 8 9.07 2.65 -10 4 8 15.96 3.41 -10 2 9 13.77 2.76 -10 2 9 10.94 3.33 -10 0 10 255.85 13.42 -10 9 5 23.00 2.94 -10 7 6 193.49 11.13 -10 7 6 210.23 11.03 -10 5 7 2.15 2.28 -10 5 7 1.11 3.00 -10 5 7 3.73 1.76 -10 3 8 28.94 3.50 -10 3 8 29.78 4.04 -10 1 9 10.39 2.47 -10 1 9 9.15 3.25 -10 -1 10 20.15 3.02 -10 10 4 40.38 3.77 -10 8 5 4.83 1.83 -10 8 5 3.33 2.21 -10 6 6 12.47 3.00 -10 6 6 11.92 2.36 -10 4 7 278.46 14.50 -10 4 7 265.07 14.61 -10 4 7 282.77 13.91 -10 2 8 -5.53 2.38 -10 2 8 1.11 2.91 -10 0 9 6.71 2.41 -10 0 9 6.25 2.96 -10 -2 10 39.49 3.74 -10 9 4 132.33 8.20 -10 9 4 144.21 8.37 -10 7 5 488.64 23.64 -10 7 5 464.43 23.45 -10 7 5 493.78 23.26 -10 5 6 152.90 8.84 -10 5 6 127.42 8.52 -10 5 6 155.83 8.34 -10 3 7 1.53 2.30 -10 3 7 4.33 3.11 -10 1 8 98.68 6.33 -10 1 8 84.01 6.54 -10 -1 9 12.00 2.64 -10 -1 9 11.32 3.24 -10 -1 9 18.94 3.43 -10 10 3 104.73 6.73 -10 8 4 566.45 26.65 -10 8 4 544.41 26.43 -10 6 5 64.34 5.14 -10 6 5 60.61 4.78 -10 6 5 66.51 4.82 -10 4 6 4.12 2.51 -10 4 6 9.20 2.09 -10 4 6 6.84 3.12 -10 2 7 2.98 2.22 -10 2 7 8.61 3.20 -10 0 8 13.24 2.75 -10 0 8 12.10 3.15 -10 -2 9 54.63 4.49 -10 -2 9 55.88 5.04 -10 9 3 2.47 1.58 -10 9 3 -1.93 2.19 -10 7 4 17.65 2.99 -10 7 4 20.55 2.75 -10 7 4 17.75 2.79 -10 5 5 217.38 11.76 -10 5 5 201.70 11.46 -10 5 5 221.19 11.29 -10 3 6 13.58 2.85 -10 3 6 28.20 3.73 -10 1 7 208.50 11.61 -10 1 7 225.64 12.02 -10 -1 8 268.33 15.00 -10 -1 8 268.09 14.90 -10 8 3 219.57 11.56 -10 8 3 208.07 11.45 -10 6 4 131.59 8.45 -10 6 4 131.26 8.27 -10 4 5 198.46 11.53 -10 4 5 213.29 11.60 -10 4 5 229.20 11.23 -10 2 6 87.77 5.92 -10 2 6 79.44 6.11 -10 0 7 260.81 13.47 -10 0 7 251.87 13.80 -10 0 7 260.44 13.76 -10 -2 8 798.86 37.73 -10 -2 8 835.78 38.42 -10 -2 8 822.95 38.25 -10 9 2 13.49 2.37 -10 9 2 14.76 2.85 -10 7 3 387.44 19.00 -10 7 3 382.51 18.87 -10 5 4 70.43 5.27 -10 5 4 66.71 4.86 -10 5 4 67.34 4.88 -10 3 5 238.14 12.65 -10 3 5 246.04 12.76 -10 3 5 228.13 11.93 -10 1 6 52.87 4.55 -10 1 6 51.84 4.79 -10 -1 7 90.50 5.67 -10 -1 7 77.69 6.05 -10 -1 7 69.37 5.68 -10 -3 8 153.32 8.82 -10 -3 8 167.74 9.63 -10 8 2 97.93 7.30 -10 8 2 115.72 6.89 -10 8 2 115.66 6.97 -10 6 3 13.48 2.62 -10 6 3 15.99 2.48 -10 4 4 -1.51 2.13 -10 4 4 2.66 1.81 -10 4 4 3.40 1.26 -10 2 5 679.94 30.44 -10 2 5 605.07 30.31 -10 0 6 233.44 12.42 -10 0 6 236.49 12.79 -10 0 6 236.31 12.44 -10 -2 7 134.73 7.83 -10 -2 7 145.47 8.68 -10 -2 7 123.11 7.85 -10 9 1 52.38 4.79 -10 9 1 40.56 3.98 -10 7 2 127.35 7.53 -10 7 2 123.33 7.43 -10 5 3 704.52 31.79 -10 5 3 651.38 31.43 -10 5 3 662.78 31.18 -10 3 4 3.44 2.34 -10 3 4 6.13 1.84 -10 3 4 3.38 1.41 -10 1 5 149.76 8.58 -10 1 5 143.29 8.86 -10 1 5 146.75 8.45 -10 -1 6 103.85 6.57 -10 -1 6 96.04 6.94 -10 -1 6 110.72 6.71 -10 -3 7 282.61 14.33 -10 -3 7 283.96 14.64 -10 8 1 49.39 4.73 -10 8 1 57.46 4.65 -10 6 2 218.56 11.32 -10 6 2 198.83 10.91 -10 6 2 196.29 10.76 -10 4 3 116.77 7.04 -10 4 3 100.93 6.53 -10 4 3 108.12 6.49 -10 2 4 84.49 6.04 -10 2 4 97.94 6.09 -10 0 5 91.84 6.25 -10 0 5 101.49 6.78 -10 0 5 99.97 6.25 -10 -2 6 20.49 2.77 -10 -2 6 22.53 3.86 -10 -2 6 14.32 2.33 -10 -4 7 2.54 1.44 -10 -4 7 2.00 1.38 -10 9 0 17.38 3.44 -10 9 0 17.82 2.82 -10 7 1 14.81 2.47 -10 7 1 2.15 2.46 -10 5 2 284.21 13.88 -10 5 2 251.85 13.46 -10 5 2 252.66 13.27 -10 3 3 16.55 2.79 -10 3 3 16.37 2.45 -10 3 3 17.34 2.53 -10 1 4 188.62 10.36 -10 1 4 186.32 10.48 -10 1 4 188.91 10.23 -10 -1 5 371.08 17.71 -10 -1 5 373.52 18.10 -10 -1 5 328.08 17.54 -10 -3 6 23.75 2.99 -10 -3 6 23.67 2.75 -10 -3 6 24.01 2.68 -10 8 0 1.04 2.71 -10 8 0 0.91 2.08 -10 6 1 102.92 6.52 -10 6 1 92.19 6.07 -10 4 2 115.34 7.22 -10 4 2 119.65 7.09 -10 4 2 108.27 6.68 -10 2 3 195.06 10.80 -10 2 3 208.92 10.82 -10 2 3 191.65 10.20 -10 2 3 197.99 10.76 -10 0 4 43.25 4.64 -10 0 4 43.39 3.78 -10 -2 5 26.17 3.19 -10 -2 5 30.97 3.01 -10 -4 6 12.05 2.29 -10 -4 6 10.82 1.98 -10 -4 6 6.29 1.74 -10 11 -2 5.30 2.19 -10 9 -1 145.23 8.86 -10 9 -1 146.17 8.48 -10 7 0 2.18 2.22 -10 5 1 62.08 4.81 -10 5 1 71.83 5.30 -10 3 2 529.28 24.16 -10 3 2 499.51 23.88 -10 3 2 488.19 23.46 -10 3 2 481.27 23.68 -10 1 3 116.43 7.16 -10 1 3 124.81 7.25 -10 1 3 109.86 7.00 -10 -1 4 164.01 9.06 -10 -1 4 161.50 9.52 -10 -1 4 151.35 8.81 -10 -3 5 1.72 2.13 -10 -3 5 -0.47 1.50 -10 -3 5 0.94 1.15 -10 8 -1 15.39 3.35 -10 8 -1 15.44 2.63 -10 6 0 13.08 2.63 -10 6 0 14.72 2.93 -10 4 1 86.84 5.72 -10 4 1 83.31 5.61 -10 4 1 71.35 5.19 -10 2 2 176.51 10.10 -10 2 2 178.72 9.60 -10 2 2 181.69 9.98 -10 2 2 195.08 10.14 -10 0 3 10.94 2.54 -10 0 3 11.80 1.98 -10 0 3 12.55 2.26 -10 -2 4 84.92 5.61 -10 -2 4 78.51 5.36 -10 -4 5 43.21 3.72 -10 -4 5 39.45 3.50 -10 -4 5 35.75 3.40 -10 11 -3 61.64 4.57 -10 9 -2 108.35 6.94 -10 7 -1 233.83 12.09 -10 7 -1 209.08 11.58 -10 5 0 75.25 5.33 -10 5 0 74.88 5.15 -10 5 0 71.93 5.47 -10 3 1 2.40 1.94 -10 3 1 5.64 2.08 -10 3 1 1.76 1.78 -10 1 2 61.94 4.84 -10 1 2 65.55 4.75 -10 1 2 64.58 5.02 -10 -1 3 0.45 2.05 -10 -1 3 1.72 1.58 -10 -3 4 -0.44 2.13 -10 -3 4 1.79 1.52 -10 -3 4 -1.36 1.51 -10 -5 5 10.61 2.09 -10 10 -3 17.97 2.59 -10 8 -2 76.48 5.89 -10 8 -2 89.26 5.82 -10 6 -1 259.79 13.37 -10 4 0 210.97 12.21 -10 4 0 238.95 12.04 -10 4 0 247.21 12.33 -10 2 1 185.57 9.96 -10 2 1 172.25 9.32 -10 2 1 171.55 9.62 -10 0 2 0.46 2.00 -10 0 2 -1.22 2.33 -10 -2 3 12.51 2.65 -10 -2 3 13.34 2.27 -10 -2 3 12.05 2.19 -10 -4 4 24.18 3.06 -10 -4 4 32.58 3.16 -10 -4 4 27.09 2.97 -10 11 -4 205.70 10.95 -10 7 -2 7.00 2.81 -10 7 -2 5.80 2.33 -10 5 -1 67.37 5.24 -10 5 -1 67.41 4.88 -10 3 0 391.09 19.42 -10 3 0 392.11 19.00 -10 3 0 397.16 19.30 -10 1 1 171.06 9.60 -10 -1 2 88.61 6.19 -10 -1 2 104.11 6.10 -10 -3 3 30.19 3.42 -10 -3 3 31.34 3.04 -10 10 -4 21.99 2.82 -10 8 -3 2.79 2.01 -10 6 -2 3.91 2.13 -10 4 -1 76.65 5.32 -10 4 -1 64.84 4.85 -10 2 0 3.32 2.21 -10 2 0 6.32 1.93 -10 0 1 2.79 2.06 -10 -2 2 12.74 2.59 -10 -4 3 60.54 4.72 -10 -4 3 68.96 4.75 -10 7 -3 10.42 2.64 -10 5 -2 67.25 4.91 -10 3 -1 177.79 10.44 -10 3 -1 203.21 10.26 -10 1 0 62.01 4.80 -10 -1 1 152.14 8.86 -10 -3 2 101.56 6.45 -10 10 -5 32.83 3.27 -10 6 -3 192.55 10.45 -10 4 -2 751.30 36.05 -10 4 -2 794.06 35.81 -10 2 -1 131.32 7.73 -10 2 -1 117.59 7.14 -10 0 0 262.08 13.66 -10 -2 1 182.45 10.09 -10 9 -5 81.82 5.45 -10 7 -4 0.46 2.03 -10 5 -3 121.50 7.25 -10 3 -2 165.48 9.47 -10 3 -2 166.58 9.15 -10 1 -1 95.92 6.07 -10 1 -1 75.92 5.31 -10 6 -4 260.99 13.47 -10 4 -3 8.89 2.33 -10 2 -2 -0.40 2.12 -10 5 -4 152.79 8.71 -10 3 -3 187.21 10.14 -10 1 -2 9.59 2.09 -10 4 -4 162.32 9.15 -10 2 -3 150.99 8.55 -10 7 -6 159.36 8.84 -10 3 -4 21.02 3.00 -10 1 -3 73.85 5.08 -10 2 -4 73.41 5.22 -11 5 3 22.71 2.84 -11 3 4 -1.47 1.41 -11 2 4 27.70 2.98 -11 5 2 3.45 2.01 -11 5 2 6.33 1.77 0 0 0 0.00 0.00 TITL exp_2068 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 7.476548 14.151318 15.079476 115.5067 99.3631 99.5954 ZERR 4.00 0.000147 0.000334 0.000446 0.0026 0.0020 0.0018 LATT 1 SFAC N O P Zn UNIT 12.00 108.00 24.00 12.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 77033 _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 1.215 _oxdiff_exptl_absorpt_empirical_full_min 0.848