# 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_4_Pd _database_code_depnum_ccdc_archive 'CCDC 2044698' loop_ _audit_author_name _audit_author_address 'Attila Benyei' ;University of Debrecen Hungary ; _audit_update_record ; 2020-11-16 deposited with the CCDC. 2021-02-22 downloaded from the CCDC. ; # start Validation Reply Form _vrf_PLAT241_4_Pd ; PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of C92 Check RESPONSE: The structure of the ligand is unambigous, the error is caused by small disorder of the ring but the structure is correct. ; # Added during the CSD deposition process: Monday 16 November 2020 05:04 PM # end Validation Reply Form _publcif_datablock.id {3d584a90-0417-44d4-bae1-ee3beb1e9e35} _chemical_name_systematic ? _chemical_name_common AR89 _chemical_formula_moiety 'C26 H24 F6 N2 O6 Pd2' _chemical_formula_sum 'C26 H24 F6 N2 O6 Pd2' _chemical_formula_iupac ? _chemical_formula_weight 787.27 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.9432(6) _cell_length_b 15.8649(5) _cell_length_c 21.6563(7) _cell_angle_alpha 90 _cell_angle_beta 114.2730(10) _cell_angle_gamma 90 _cell_volume 5619.8(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 251 _cell_measurement_theta_min 3.0885 _cell_measurement_theta_max 20.7804 _cell_measurement_temperature 295.(2) _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.455 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.148 _exptl_crystal_density_diffrn 1.861 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3104 _exptl_absorpt_coefficient_mu 1.363 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_absorpt_correction_T_min 0.72 _exptl_absorpt_correction_T_max 0.82 _exptl_special_details ; ; _diffrn_ambient_temperature 295.(2) _diffrn_source 'microfocus sealed tube' _diffrn_source_type 'INCOATEC I\mS 3.0' _diffrn_radiation_type ' Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'multilayer mirror INCOATEC' _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method '\w and \p scan' _diffrn_detector_area_resol_mean 7.3910 _diffrn_reflns_number 39605 _diffrn_reflns_av_R_equivalents 0.0349 _diffrn_reflns_av_unetI/netI 0.0363 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 26.02 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _refine_special_details ; ; _reflns_number_total 11018 _reflns_number_gt 7945 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0791 _refine_ls_R_factor_gt 0.0519 _refine_ls_wR_factor_gt 0.1173 _refine_ls_wR_factor_ref 0.1337 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _refine_ls_number_reflns 11018 _refine_ls_number_parameters 762 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+14.3859P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.378 _refine_diff_density_min -0.863 _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 0.00011(8) 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' 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'Bruker Instrument Service vV6.2.6' _computing_cell_refinement 'APEX3 v2017.3-0 (Bruker AXS)' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics Mercury _computing_publication_material 'WinGX, PublCIF' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.3364(4) 0.3168(4) 0.4369(3) 0.0562(15) Uani d . . . 1 . . C C2 0.4983(4) 0.2934(4) 0.3896(3) 0.0630(16) Uani d . . . 1 . . C C6 0.9973(4) 0.2849(4) 0.4071(4) 0.0689(18) Uani d . . . 1 . . C C7 0.8295(4) 0.3257(4) 0.4449(4) 0.0648(17) Uani d . . . 1 . . C C10 0.3435(5) 0.3666(5) 0.4984(4) 0.076(2) Uani d . . . 1 . . C C20 0.5787(4) 0.3383(5) 0.4281(4) 0.075(2) Uani d . . . 1 . . C C30 0.2802(4) 0.3272(4) 0.1506(3) 0.0677(17) Uani d . . . 1 . . C C31 0.1616(5) 0.3945(6) 0.0670(4) 0.095(3) Uani d . . . 1 . . H H31A 0.192856 0.444016 0.066149 0.114 Uiso calc U . R 1 . . H H31B 0.161863 0.356368 0.032136 0.114 Uiso calc U . R 1 . . C C32 0.0788(6) 0.4197(6) 0.0507(4) 0.108(3) Uani d . . . 1 . . H H32A 0.052464 0.433321 0.002816 0.13 Uiso calc U . R 1 . . H H32B 0.079084 0.470292 0.075937 0.13 Uiso calc U . R 1 . . C C33 0.0311(5) 0.3538(7) 0.0661(4) 0.101(3) Uani d . . . 1 . . H H33A 0.025929 0.304846 0.037836 0.121 Uiso calc U . R 1 . . H H33B -0.023292 0.374656 0.056714 0.121 Uiso calc U . R 1 . . C C33A 0.0736(4) 0.3295(5) 0.1397(4) 0.0739(19) Uani d . . . 1 . . C C34 0.0276(5) 0.3072(5) 0.1744(5) 0.091(2) Uani d . . . 1 . . H H34 -0.029085 0.305671 0.151665 0.109 Uiso calc U . R 1 . . C C35 0.0635(5) 0.2872(6) 0.2422(5) 0.092(2) Uani d . . . 1 . . H H35 0.031899 0.270624 0.264983 0.111 Uiso calc U . R 1 . . C C36 0.1503(5) 0.2923(5) 0.2766(4) 0.081(2) Uani d . . . 1 . . H H36 0.175575 0.280639 0.322736 0.097 Uiso calc U . R 1 . . C C37 0.1960(4) 0.3141(4) 0.2428(3) 0.0601(15) Uani d . . . 1 . . C C37A 0.1572(4) 0.3325(4) 0.1731(3) 0.0587(16) Uani d . . . 1 . . C C39 0.3193(5) 0.3358(6) 0.1027(4) 0.100(3) Uani d . . . 1 . . H H39A 0.370065 0.305519 0.11979 0.15 Uiso calc U . R 1 . . H H39B 0.329387 0.394301 0.097809 0.15 Uiso calc U . R 1 . . H H39C 0.283685 0.313176 0.059513 0.15 Uiso calc U . R 1 . . C C40 0.3389(6) 0.0666(4) 0.2591(4) 0.078(2) Uani d . . . 1 . . C C41 0.2039(7) 0.0675(7) 0.1665(4) 0.117(3) Uani d . . . 1 . . H H41A 0.222521 0.105468 0.140629 0.141 Uiso calc U . R 1 . . H H41B 0.208769 0.010317 0.152597 0.141 Uiso calc U . R 1 . . C C42 0.1207(7) 0.0846(8) 0.1515(5) 0.128(4) Uani d . . . 1 . . H H42A 0.087969 0.069131 0.104752 0.154 Uiso calc U . R 1 . . H H42B 0.114431 0.144849 0.155532 0.154 Uiso calc U . R 1 . . C C43 0.0879(6) 0.0406(6) 0.1950(5) 0.116(3) Uani d . . . 1 . . H H43A 0.08781 -0.019736 0.187793 0.139 Uiso calc U . R 1 . . H H43B 0.032047 0.058436 0.183514 0.139 Uiso calc U . R 1 . . C C43A 0.1404(5) 0.0610(5) 0.2682(5) 0.087(2) Uani d . . . 1 . . C C44 0.1079(6) 0.0625(6) 0.3153(6) 0.109(3) Uani d . . . 1 . . H H44 0.053491 0.047347 0.302302 0.13 Uiso calc U . R 1 . . C C45 0.1533(7) 0.0858(6) 0.3810(5) 0.112(3) Uani d . . . 1 . . H H45 0.131269 0.082883 0.413075 0.135 Uiso calc U . R 1 . . C C46 0.2332(5) 0.1141(6) 0.3991(4) 0.091(2) Uani d . . . 1 . . H H46 0.263099 0.133725 0.442904 0.109 Uiso calc U . R 1 . . C C47 0.2675(4) 0.1137(4) 0.3551(3) 0.0636(17) Uani d . . . 1 . . C C47A 0.2215(4) 0.0851(4) 0.2877(4) 0.0673(18) Uani d . . . 1 . . C C49 0.3691(7) 0.0337(6) 0.2089(5) 0.121(4) Uani d . . . 1 . . H H49A 0.426469 0.021545 0.231439 0.182 Uiso calc U . R 1 . . H H49B 0.360257 0.075243 0.174366 0.182 Uiso calc U . R 1 . . H H49C 0.339987 -0.016926 0.188596 0.182 Uiso calc U . R 1 . . C C60 1.0797(5) 0.3305(5) 0.4344(4) 0.0734(19) Uani d . . . 1 . . C C70 0.8278(6) 0.3950(6) 0.4920(4) 0.097(3) Uani d . . . 1 . . C C81 0.8616(7) -0.1373(5) 0.4324(6) 0.129(4) Uani d . . . 1 . . H H81A 0.906284 -0.16435 0.425805 0.155 Uiso calc U . R 1 . . H H81B 0.873133 -0.14106 0.480182 0.155 Uiso calc U . R 1 . . C C82 0.7904(7) -0.1805(5) 0.3958(5) 0.116(4) Uani d . . . 1 . . H H82A 0.79317 -0.234063 0.418283 0.139 Uiso calc U . R 1 . . H H82B 0.789422 -0.19285 0.351657 0.139 Uiso calc U . R 1 . . C C84 0.6459(6) -0.0036(6) 0.3850(5) 0.099(3) Uani d . . . 1 . . H H84 0.598089 -0.03374 0.375938 0.119 Uiso calc U . R 1 . . C C83 0.7168(5) -0.0467(5) 0.3924(4) 0.079(2) Uani d . . . 1 . . C C83A 0.7133(6) -0.1415(5) 0.3853(6) 0.113(3) Uani d . . . 1 . . H H83A 0.69429 -0.164881 0.417654 0.135 Uiso calc U . R 1 . . H H83B 0.673432 -0.155927 0.340307 0.135 Uiso calc U . R 1 . . C C85 0.6453(5) 0.0813(6) 0.3907(4) 0.090(2) Uani d . . . 1 . . H H85 0.597543 0.109499 0.385299 0.108 Uiso calc U . R 1 . . C C86 0.7211(6) 0.1279(5) 0.4056(4) 0.084(2) Uani d . . . 1 . . H H86 0.721952 0.18629 0.410024 0.1 Uiso calc U . R 1 . . C C87 0.7877(4) 0.0876(4) 0.4127(3) 0.0675(17) Uani d . . . 1 . . C C87A 0.7860(5) -0.0024(4) 0.4052(3) 0.0636(17) Uani d . . . 1 . . C C80 0.9214(5) -0.0169(5) 0.4030(3) 0.075(2) Uani d . . . 1 . . C C89 0.9889(5) -0.0710(5) 0.4028(4) 0.096(3) Uani d . . . 1 . . H H89A 1.018494 -0.041413 0.381324 0.144 Uiso calc U . R 1 . . H H89B 0.966601 -0.122012 0.3784 0.144 Uiso calc U . R 1 . . H H89C 1.025191 -0.084408 0.448585 0.144 Uiso calc U . R 1 . . C C90 0.8042(5) 0.1355(5) 0.2227(4) 0.0746(19) Uani d . . . 1 . . C C91 0.7024(6) 0.0259(5) 0.2073(5) 0.111(3) Uani d . . . 1 . . H H91A 0.727977 -0.00003 0.18031 0.134 Uiso calc U . R 1 . . H H91B 0.720252 -0.004976 0.249591 0.134 Uiso calc U . R 1 . . C C92 0.6210(8) 0.0175(9) 0.1742(13) 0.318(16) Uani d . . . 1 . . H H92A 0.61196 -0.001054 0.129051 0.382 Uiso calc U . R 1 . . H H92B 0.606987 -0.030047 0.195528 0.382 Uiso calc U . R 1 . . C C93 0.5636(6) 0.0741(7) 0.1652(6) 0.129(4) Uani d . . . 1 . . H H93A 0.52364 0.050241 0.179728 0.155 Uiso calc U . R 1 . . H H93B 0.535793 0.08645 0.117221 0.155 Uiso calc U . R 1 . . C C94 0.5406(5) 0.2104(6) 0.2112(5) 0.098(3) Uani d . . . 1 . . H H94 0.485027 0.197961 0.191295 0.117 Uiso calc U . R 1 . . C C93A 0.5951(5) 0.1552(5) 0.2028(4) 0.084(2) Uani d . . . 1 . . C C95 0.5660(5) 0.2822(6) 0.2476(4) 0.089(2) Uani d . . . 1 . . H H95 0.528507 0.31832 0.253279 0.107 Uiso calc U . R 1 . . C C96 0.6503(5) 0.3015(5) 0.2769(4) 0.077(2) Uani d . . . 1 . . H H96 0.668087 0.351697 0.300544 0.093 Uiso calc U . R 1 . . C C97 0.7054(4) 0.2475(4) 0.2709(3) 0.0634(16) Uani d . . . 1 . . C C97A 0.6763(4) 0.1721(4) 0.2327(3) 0.0628(16) Uani d . . . 1 . . C C99 0.8506(6) 0.0755(6) 0.1984(5) 0.114(3) Uani d . . . 1 . . H H99A 0.89525 0.104584 0.194313 0.171 Uiso calc U . R 1 . . H H99B 0.814851 0.053294 0.155062 0.171 Uiso calc U . R 1 . . H H99C 0.871408 0.030131 0.230249 0.171 Uiso calc U . R 1 . . N N30 0.2036(3) 0.3523(3) 0.1343(2) 0.0614(13) Uani d . . . 1 . . N N40 0.2583(4) 0.0775(3) 0.2413(3) 0.0743(16) Uani d . . . 1 . . N N70 0.8589(4) -0.0464(4) 0.4134(3) 0.0728(15) Uani d . . . 1 . . N N90 0.7326(4) 0.1146(4) 0.2227(3) 0.0708(15) Uani d . . . 1 . . O O1 0.3081(3) 0.3551(3) 0.3829(2) 0.0711(12) Uani d . . . 1 . . O O3 0.4452(3) 0.3346(3) 0.3457(2) 0.0791(14) Uani d . . . 1 . . O O2 0.3626(3) 0.2436(3) 0.4508(2) 0.0698(12) Uani d . . . 1 . . O O4 0.4943(3) 0.2206(3) 0.4085(2) 0.0761(13) Uani d . . . 1 . . O O5 0.9921(3) 0.2275(3) 0.4426(3) 0.0919(16) Uani d . . . 1 . . O O6 0.9471(3) 0.3115(3) 0.3531(3) 0.0837(14) Uani d . . . 1 . . O O7 0.8501(3) 0.2565(3) 0.4711(2) 0.0801(14) Uani d . . . 1 . . O O8 0.8109(3) 0.3497(3) 0.3861(2) 0.0746(13) Uani d . . . 1 . . O O30 0.3236(3) 0.2935(3) 0.2066(2) 0.0780(13) Uani d . . . 1 . . O O40 0.3914(3) 0.0820(3) 0.3167(3) 0.0797(13) Uani d . . . 1 . . O O80 0.9284(3) 0.0589(3) 0.3918(3) 0.0926(16) Uani d . . . 1 . . O O90 0.8360(3) 0.2055(3) 0.2410(2) 0.0771(13) Uani d . . . 1 . . F F11 0.3288(6) 0.3258(5) 0.5418(4) 0.194(4) Uani d . . . 1 . . F F12 0.4114(4) 0.3956(6) 0.5301(4) 0.221(5) Uani d . . . 1 . . F F13 0.2960(6) 0.4288(5) 0.4853(4) 0.209(4) Uani d . . . 1 . . F F21 0.5906(3) 0.4011(4) 0.3932(3) 0.139(2) Uani d . . . 1 . . F F22 0.6415(3) 0.2919(4) 0.4420(4) 0.162(3) Uani d . . . 1 . . F F23 0.5805(4) 0.3714(6) 0.4816(3) 0.192(4) Uani d . . . 1 . . F F61 1.1398(3) 0.2794(4) 0.4375(3) 0.1240(18) Uani d . . . 1 . . F F62 1.1000(4) 0.3566(4) 0.4966(3) 0.141(2) Uani d . . . 1 . . F F63 1.0834(3) 0.3949(3) 0.3992(3) 0.132(2) Uani d . . . 1 . . F F71 0.8167(6) 0.3706(4) 0.5431(4) 0.194(4) Uani d . . . 1 . . F F72 0.8968(4) 0.4350(4) 0.5152(4) 0.178(3) Uani d . . . 1 . . F F73 0.7749(5) 0.4545(4) 0.4619(3) 0.162(3) Uani d . . . 1 . . Pd Pd1 0.31360(3) 0.31739(3) 0.29334(2) 0.05695(15) Uani d . . . 1 . . Pd Pd2 0.37479(3) 0.16288(3) 0.38047(2) 0.06001(16) Uani d . . . 1 . . Pd Pd6 0.88286(3) 0.15557(3) 0.42586(3) 0.06615(17) Uani d . . . 1 . . Pd Pd7 0.82028(3) 0.27495(3) 0.31190(2) 0.06109(16) Uani d . . . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.053(4) 0.060(4) 0.052(3) -0.003(3) 0.018(3) -0.011(3) C2 0.058(4) 0.069(4) 0.054(4) 0.007(3) 0.015(3) -0.002(3) C6 0.075(5) 0.049(4) 0.076(5) -0.002(3) 0.024(4) -0.007(3) C7 0.074(5) 0.053(4) 0.068(4) -0.014(3) 0.029(4) -0.015(3) C10 0.091(6) 0.070(5) 0.062(4) -0.001(4) 0.026(4) -0.011(4) C20 0.059(4) 0.074(5) 0.079(5) 0.005(4) 0.014(4) -0.010(4) C30 0.069(5) 0.072(4) 0.059(4) 0.003(3) 0.022(3) -0.002(3) C31 0.102(7) 0.097(6) 0.064(5) 0.007(5) 0.012(4) 0.024(4) C32 0.105(7) 0.105(7) 0.073(5) 0.024(6) -0.005(5) 0.010(5) C33 0.060(5) 0.140(8) 0.069(5) 0.020(5) -0.008(4) -0.023(5) C33A 0.062(4) 0.082(5) 0.071(4) 0.004(4) 0.020(4) -0.021(4) C34 0.056(5) 0.102(6) 0.104(7) 0.002(4) 0.022(5) -0.026(5) C35 0.072(5) 0.109(7) 0.108(7) -0.001(5) 0.050(5) -0.010(5) C36 0.097(6) 0.087(5) 0.067(4) 0.020(4) 0.041(4) 0.002(4) C37 0.057(4) 0.054(3) 0.070(4) 0.005(3) 0.027(3) -0.001(3) C37A 0.061(4) 0.046(3) 0.054(3) 0.003(3) 0.008(3) -0.010(3) C39 0.105(7) 0.128(7) 0.087(6) 0.011(5) 0.060(5) 0.014(5) C40 0.124(7) 0.050(4) 0.078(5) -0.004(4) 0.059(5) -0.007(4) C41 0.147(10) 0.125(8) 0.071(6) -0.038(7) 0.036(6) -0.030(5) C42 0.127(9) 0.151(10) 0.081(6) -0.002(8) 0.017(6) -0.021(6) C43 0.122(8) 0.089(6) 0.113(8) -0.031(6) 0.024(6) -0.028(6) C43A 0.101(6) 0.061(4) 0.105(6) -0.020(4) 0.048(5) -0.014(4) C44 0.109(7) 0.108(7) 0.120(8) -0.035(6) 0.059(7) -0.013(6) C45 0.139(9) 0.111(7) 0.120(8) -0.020(6) 0.087(8) -0.003(6) C46 0.095(6) 0.109(6) 0.076(5) -0.016(5) 0.042(5) -0.027(5) C47 0.091(5) 0.047(3) 0.055(4) -0.005(3) 0.032(3) 0.001(3) C47A 0.088(5) 0.044(3) 0.077(4) -0.013(3) 0.041(4) -0.005(3) C49 0.186(11) 0.092(6) 0.133(8) -0.004(6) 0.113(8) -0.014(6) C60 0.069(5) 0.069(5) 0.077(5) -0.006(4) 0.025(4) -0.005(4) C70 0.114(7) 0.094(6) 0.071(5) -0.009(6) 0.025(5) -0.027(5) C81 0.125(9) 0.064(5) 0.188(11) 0.015(6) 0.055(8) 0.026(6) C82 0.143(9) 0.047(4) 0.121(8) -0.011(5) 0.017(7) -0.002(5) C84 0.093(7) 0.098(7) 0.116(7) -0.020(5) 0.052(6) -0.011(5) C83 0.085(5) 0.071(5) 0.089(5) -0.004(4) 0.044(4) -0.006(4) C83A 0.121(8) 0.079(6) 0.152(9) -0.028(6) 0.071(7) -0.027(6) C85 0.085(6) 0.092(6) 0.101(6) 0.010(5) 0.047(5) 0.001(5) C86 0.136(8) 0.056(4) 0.080(5) 0.025(5) 0.066(5) 0.006(4) C87 0.081(5) 0.061(4) 0.057(4) 0.001(3) 0.024(3) 0.013(3) C87A 0.086(5) 0.052(4) 0.065(4) 0.005(3) 0.042(4) 0.003(3) C80 0.089(6) 0.072(5) 0.061(4) 0.008(4) 0.027(4) 0.005(3) C89 0.094(6) 0.098(6) 0.110(6) 0.032(5) 0.057(5) 0.012(5) C90 0.079(5) 0.076(5) 0.062(4) 0.017(4) 0.022(4) -0.002(4) C91 0.137(9) 0.065(5) 0.105(7) -0.005(5) 0.023(6) -0.022(5) C92 0.090(9) 0.129(11) 0.65(4) -0.033(8) 0.060(15) -0.205(19) C93 0.093(7) 0.112(8) 0.155(10) -0.032(6) 0.022(7) -0.037(7) C94 0.063(5) 0.102(7) 0.118(7) 0.003(5) 0.028(5) 0.008(6) C93A 0.082(6) 0.085(5) 0.078(5) -0.004(4) 0.026(4) -0.004(4) C95 0.068(5) 0.103(6) 0.097(6) 0.025(5) 0.035(4) 0.008(5) C96 0.106(6) 0.066(4) 0.062(4) 0.006(4) 0.036(4) 0.000(3) C97 0.067(4) 0.065(4) 0.055(4) 0.007(3) 0.022(3) 0.012(3) C97A 0.072(4) 0.059(4) 0.046(3) 0.002(3) 0.012(3) 0.000(3) C99 0.118(7) 0.119(7) 0.123(7) 0.025(6) 0.067(6) -0.028(6) N30 0.064(3) 0.062(3) 0.047(3) 0.002(3) 0.012(2) 0.001(2) N40 0.106(5) 0.057(3) 0.066(4) -0.007(3) 0.042(4) -0.011(3) N70 0.081(4) 0.065(3) 0.079(4) -0.010(3) 0.039(3) 0.001(3) N90 0.086(4) 0.067(4) 0.055(3) 0.004(3) 0.024(3) -0.004(3) O1 0.092(3) 0.058(3) 0.051(3) 0.015(2) 0.016(2) 0.000(2) O3 0.063(3) 0.076(3) 0.077(3) -0.001(2) 0.008(2) 0.016(3) O2 0.092(3) 0.057(3) 0.047(2) 0.005(2) 0.014(2) -0.003(2) O4 0.067(3) 0.064(3) 0.083(3) 0.006(2) 0.016(2) 0.008(3) O5 0.074(3) 0.072(3) 0.106(4) -0.013(3) 0.012(3) 0.017(3) O6 0.077(3) 0.083(3) 0.077(3) -0.007(3) 0.017(3) 0.006(3) O7 0.111(4) 0.066(3) 0.064(3) -0.007(3) 0.037(3) 0.003(2) O8 0.099(4) 0.055(3) 0.061(3) -0.003(2) 0.023(3) -0.005(2) O30 0.068(3) 0.103(4) 0.059(3) 0.019(3) 0.022(2) 0.007(3) O40 0.101(4) 0.064(3) 0.082(3) 0.007(3) 0.045(3) -0.003(3) O80 0.105(4) 0.062(3) 0.124(5) -0.001(3) 0.061(4) 0.006(3) O90 0.081(3) 0.081(3) 0.068(3) 0.002(3) 0.028(3) -0.006(3) F11 0.368(12) 0.149(6) 0.126(5) -0.060(7) 0.162(7) -0.043(4) F12 0.128(5) 0.330(11) 0.204(7) -0.091(7) 0.065(5) -0.207(8) F13 0.300(11) 0.187(7) 0.129(5) 0.122(7) 0.077(6) -0.037(5) F21 0.103(4) 0.129(5) 0.151(5) -0.040(3) 0.016(4) 0.011(4) F22 0.062(3) 0.126(5) 0.243(8) 0.015(3) 0.006(4) -0.020(5) F23 0.149(6) 0.302(10) 0.137(5) -0.112(6) 0.072(4) -0.145(6) F61 0.083(3) 0.112(4) 0.175(6) 0.004(3) 0.052(4) -0.004(4) F62 0.144(5) 0.166(5) 0.117(4) -0.073(4) 0.059(4) -0.069(4) F63 0.113(4) 0.102(4) 0.150(5) -0.036(3) 0.022(3) 0.028(4) F71 0.379(13) 0.128(5) 0.127(5) -0.023(6) 0.157(7) -0.041(4) F72 0.150(6) 0.153(6) 0.188(7) -0.046(5) 0.027(5) -0.109(5) F73 0.197(7) 0.134(5) 0.139(5) 0.063(5) 0.053(5) -0.041(4) Pd1 0.0563(3) 0.0558(3) 0.0479(3) 0.0046(2) 0.0105(2) 0.0066(2) Pd2 0.0743(3) 0.0463(3) 0.0531(3) 0.0060(2) 0.0199(2) 0.0028(2) Pd6 0.0732(4) 0.0468(3) 0.0686(3) -0.0043(2) 0.0193(3) 0.0079(2) Pd7 0.0679(3) 0.0529(3) 0.0526(3) -0.0002(2) 0.0148(2) 0.0004(2) _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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 O1 . 1.228(7) ? C1 O2 . 1.241(7) ? C1 C10 . 1.508(9) ? C2 O3 . 1.222(7) ? C2 O4 . 1.238(8) ? C2 C20 . 1.513(10) ? C6 O5 . 1.220(8) ? C6 O6 . 1.222(8) ? C6 C60 . 1.530(10) ? C7 O7 . 1.222(8) ? C7 O8 . 1.237(8) ? C7 C70 . 1.508(10) ? C10 F12 . 1.216(9) ? C10 F11 . 1.255(9) ? C10 F13 . 1.258(9) ? C20 F23 . 1.259(9) ? C20 F22 . 1.275(8) ? C20 F21 . 1.321(9) ? C30 O30 . 1.260(8) ? C30 N30 . 1.332(8) ? C30 C39 . 1.477(10) ? C31 C32 . 1.434(11) ? C31 N30 . 1.496(8) ? C31 H31A . 0.97 ? C31 H31B . 0.97 ? C32 C33 . 1.475(12) ? C32 H32A . 0.97 ? C32 H32B . 0.97 ? C33 C33A . 1.506(11) ? C33 H33A . 0.97 ? C33 H33B . 0.97 ? C33A C37A . 1.372(9) ? C33A C34 . 1.373(11) ? C34 C35 . 1.376(12) ? C34 H34 . 0.93 ? C35 C36 . 1.426(11) ? C35 H35 . 0.93 ? C36 C37 . 1.351(9) ? C36 H36 . 0.93 ? C37 C37A . 1.407(9) ? C37 Pd1 . 1.938(6) ? C37A N30 . 1.439(8) ? C39 H39A . 0.96 ? C39 H39B . 0.96 ? C39 H39C . 0.96 ? C40 O40 . 1.239(9) ? C40 N40 . 1.346(10) ? C40 C49 . 1.494(10) ? C41 C42 . 1.419(13) ? C41 N40 . 1.517(10) ? C41 H41A . 0.97 ? C41 H41B . 0.97 ? C42 C43 . 1.475(14) ? C42 H42A . 0.97 ? C42 H42B . 0.97 ? C43 C43A . 1.510(12) ? C43 H43A . 0.97 ? C43 H43B . 0.97 ? C43A C44 . 1.366(11) ? C43A C47A . 1.393(10) ? C44 C45 . 1.369(12) ? C44 H44 . 0.93 ? C45 C46 . 1.396(11) ? C45 H45 . 0.93 ? C46 C47 . 1.330(9) ? C46 H46 . 0.93 ? C47 C47A . 1.424(9) ? C47 Pd2 . 1.936(7) ? C47A N40 . 1.417(9) ? C49 H49A . 0.96 ? C49 H49B . 0.96 ? C49 H49C . 0.96 ? C60 F63 . 1.293(8) ? C60 F62 . 1.309(9) ? C60 F61 . 1.329(8) ? C70 F71 . 1.263(10) ? C70 F72 . 1.296(11) ? C70 F73 . 1.308(10) ? C81 C82 . 1.378(12) ? C81 N70 . 1.494(10) ? C81 H81A . 0.97 ? C81 H81B . 0.97 ? C82 C83A . 1.445(12) ? C82 H82A . 0.97 ? C82 H82B . 0.97 ? C84 C85 . 1.352(11) ? C84 C83 . 1.394(11) ? C84 H84 . 0.93 ? C83 C87A . 1.352(10) ? C83 C83A . 1.511(11) ? C83A H83A . 0.97 ? C83A H83B . 0.97 ? C85 C86 . 1.464(11) ? C85 H85 . 0.93 ? C86 C87 . 1.308(10) ? C86 H86 . 0.93 ? C87 C87A . 1.436(9) ? C87 Pd6 . 1.939(7) ? C87A N70 . 1.428(9) ? C80 O80 . 1.243(8) ? C80 N70 . 1.318(9) ? C80 C89 . 1.485(10) ? C89 H89A . 0.96 ? C89 H89B . 0.96 ? C89 H89C . 0.96 ? C90 O90 . 1.236(9) ? C90 N90 . 1.327(9) ? C90 C99 . 1.496(10) ? C91 C92 . 1.344(14) ? C91 N90 . 1.495(10) ? C91 H91A . 0.97 ? C91 H91B . 0.97 ? C92 C93 . 1.319(15) ? C92 H92A . 0.97 ? C92 H92B . 0.97 ? C93 C93A . 1.503(12) ? C93 H93A . 0.97 ? C93 H93B . 0.97 ? C94 C95 . 1.354(12) ? C94 C93A . 1.378(11) ? C94 H94 . 0.93 ? C93A C97A . 1.357(10) ? C95 C96 . 1.412(11) ? C95 H95 . 0.93 ? C96 C97 . 1.354(9) ? C96 H96 . 0.93 ? C97 C97A . 1.426(9) ? C97 Pd7 . 1.930(7) ? C97A N90 . 1.441(9) ? C99 H99A . 0.96 ? C99 H99B . 0.96 ? C99 H99C . 0.96 ? O1 Pd1 . 2.071(4) ? O3 Pd1 . 2.176(5) ? O2 Pd2 . 2.069(4) ? O4 Pd2 . 2.176(5) ? O5 Pd6 . 2.166(5) ? O6 Pd7 . 2.154(5) ? O7 Pd6 . 2.084(5) ? O8 Pd7 . 2.059(5) ? O30 Pd1 . 1.995(5) ? O40 Pd2 . 1.996(5) ? O80 Pd6 . 2.015(5) ? O90 Pd7 . 2.002(5) ? Pd1 Pd2 . 3.0119(6) ? Pd6 Pd7 . 2.9427(7) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 C1 O2 . . 131.3(6) ? O1 C1 C10 . . 115.7(6) ? O2 C1 C10 . . 113.0(6) ? O3 C2 O4 . . 128.5(7) ? O3 C2 C20 . . 116.0(7) ? O4 C2 C20 . . 115.4(6) ? O5 C6 O6 . . 130.1(7) ? O5 C6 C60 . . 115.0(7) ? O6 C6 C60 . . 115.0(7) ? O7 C7 O8 . . 131.1(6) ? O7 C7 C70 . . 115.2(7) ? O8 C7 C70 . . 113.6(7) ? F12 C10 F11 . . 104.1(9) ? F12 C10 F13 . . 105.1(9) ? F11 C10 F13 . . 104.0(9) ? F12 C10 C1 . . 113.4(7) ? F11 C10 C1 . . 115.0(7) ? F13 C10 C1 . . 114.1(7) ? F23 C20 F22 . . 109.7(8) ? F23 C20 F21 . . 105.2(8) ? F22 C20 F21 . . 103.6(8) ? F23 C20 C2 . . 111.3(7) ? F22 C20 C2 . . 114.1(7) ? F21 C20 C2 . . 112.4(6) ? O30 C30 N30 . . 122.9(6) ? O30 C30 C39 . . 115.6(7) ? N30 C30 C39 . . 121.5(7) ? C32 C31 N30 . . 114.9(7) ? C32 C31 H31A . . 108.5 ? N30 C31 H31A . . 108.5 ? C32 C31 H31B . . 108.5 ? N30 C31 H31B . . 108.5 ? H31A C31 H31B . . 107.5 ? C31 C32 C33 . . 112.6(7) ? C31 C32 H32A . . 109.1 ? C33 C32 H32A . . 109.1 ? C31 C32 H32B . . 109.1 ? C33 C32 H32B . . 109.1 ? H32A C32 H32B . . 107.8 ? C32 C33 C33A . . 109.5(7) ? C32 C33 H33A . . 109.8 ? C33A C33 H33A . . 109.8 ? C32 C33 H33B . . 109.8 ? C33A C33 H33B . . 109.8 ? H33A C33 H33B . . 108.2 ? C37A C33A C34 . . 119.5(7) ? C37A C33A C33 . . 121.2(7) ? C34 C33A C33 . . 119.2(7) ? C33A C34 C35 . . 121.3(7) ? C33A C34 H34 . . 119.3 ? C35 C34 H34 . . 119.3 ? C34 C35 C36 . . 118.5(8) ? C34 C35 H35 . . 120.7 ? C36 C35 H35 . . 120.7 ? C37 C36 C35 . . 120.4(7) ? C37 C36 H36 . . 119.8 ? C35 C36 H36 . . 119.8 ? C36 C37 C37A . . 119.4(6) ? C36 C37 Pd1 . . 117.6(5) ? C37A C37 Pd1 . . 123.0(5) ? C33A C37A C37 . . 120.7(7) ? C33A C37A N30 . . 117.9(6) ? C37 C37A N30 . . 121.4(6) ? C30 C39 H39A . . 109.5 ? C30 C39 H39B . . 109.5 ? H39A C39 H39B . . 109.5 ? C30 C39 H39C . . 109.5 ? H39A C39 H39C . . 109.5 ? H39B C39 H39C . . 109.5 ? O40 C40 N40 . . 123.0(7) ? O40 C40 C49 . . 116.7(9) ? N40 C40 C49 . . 120.3(8) ? C42 C41 N40 . . 112.2(8) ? C42 C41 H41A . . 109.2 ? N40 C41 H41A . . 109.2 ? C42 C41 H41B . . 109.2 ? N40 C41 H41B . . 109.2 ? H41A C41 H41B . . 107.9 ? C41 C42 C43 . . 115.0(10) ? C41 C42 H42A . . 108.5 ? C43 C42 H42A . . 108.5 ? C41 C42 H42B . . 108.5 ? C43 C42 H42B . . 108.5 ? H42A C42 H42B . . 107.5 ? C42 C43 C43A . . 109.3(8) ? C42 C43 H43A . . 109.8 ? C43A C43 H43A . . 109.8 ? C42 C43 H43B . . 109.8 ? C43A C43 H43B . . 109.8 ? H43A C43 H43B . . 108.3 ? C44 C43A C47A . . 118.9(8) ? C44 C43A C43 . . 121.0(9) ? C47A C43A C43 . . 120.0(8) ? C43A C44 C45 . . 121.8(9) ? C43A C44 H44 . . 119.1 ? C45 C44 H44 . . 119.1 ? C44 C45 C46 . . 118.8(8) ? C44 C45 H45 . . 120.6 ? C46 C45 H45 . . 120.6 ? C47 C46 C45 . . 121.4(8) ? C47 C46 H46 . . 119.3 ? C45 C46 H46 . . 119.3 ? C46 C47 C47A . . 119.5(7) ? C46 C47 Pd2 . . 119.6(5) ? C47A C47 Pd2 . . 120.6(5) ? C43A C47A N40 . . 119.8(7) ? C43A C47A C47 . . 119.4(7) ? N40 C47A C47 . . 120.8(6) ? C40 C49 H49A . . 109.5 ? C40 C49 H49B . . 109.5 ? H49A C49 H49B . . 109.5 ? C40 C49 H49C . . 109.5 ? H49A C49 H49C . . 109.5 ? H49B C49 H49C . . 109.5 ? F63 C60 F62 . . 107.4(7) ? F63 C60 F61 . . 106.0(7) ? F62 C60 F61 . . 105.3(7) ? F63 C60 C6 . . 114.9(7) ? F62 C60 C6 . . 111.2(7) ? F61 C60 C6 . . 111.5(6) ? F71 C70 F72 . . 106.4(8) ? F71 C70 F73 . . 108.3(10) ? F72 C70 F73 . . 102.8(9) ? F71 C70 C7 . . 115.1(8) ? F72 C70 C7 . . 109.7(8) ? F73 C70 C7 . . 113.6(7) ? C82 C81 N70 . . 113.8(8) ? C82 C81 H81A . . 108.8 ? N70 C81 H81A . . 108.8 ? C82 C81 H81B . . 108.8 ? N70 C81 H81B . . 108.8 ? H81A C81 H81B . . 107.7 ? C81 C82 C83A . . 118.6(9) ? C81 C82 H82A . . 107.7 ? C83A C82 H82A . . 107.7 ? C81 C82 H82B . . 107.7 ? C83A C82 H82B . . 107.7 ? H82A C82 H82B . . 107.1 ? C85 C84 C83 . . 121.3(8) ? C85 C84 H84 . . 119.4 ? C83 C84 H84 . . 119.4 ? C87A C83 C84 . . 119.1(7) ? C87A C83 C83A . . 122.2(8) ? C84 C83 C83A . . 118.6(8) ? C82 C83A C83 . . 114.4(8) ? C82 C83A H83A . . 108.7 ? C83 C83A H83A . . 108.7 ? C82 C83A H83B . . 108.7 ? C83 C83A H83B . . 108.7 ? H83A C83A H83B . . 107.6 ? C84 C85 C86 . . 118.8(8) ? C84 C85 H85 . . 120.6 ? C86 C85 H85 . . 120.6 ? C87 C86 C85 . . 120.0(7) ? C87 C86 H86 . . 120.0 ? C85 C86 H86 . . 120.0 ? C86 C87 C87A . . 119.9(7) ? C86 C87 Pd6 . . 116.8(6) ? C87A C87 Pd6 . . 123.1(6) ? C83 C87A N70 . . 119.3(6) ? C83 C87A C87 . . 120.9(7) ? N70 C87A C87 . . 119.7(6) ? O80 C80 N70 . . 122.5(7) ? O80 C80 C89 . . 114.3(7) ? N70 C80 C89 . . 123.2(7) ? C80 C89 H89A . . 109.5 ? C80 C89 H89B . . 109.5 ? H89A C89 H89B . . 109.5 ? C80 C89 H89C . . 109.5 ? H89A C89 H89C . . 109.5 ? H89B C89 H89C . . 109.5 ? O90 C90 N90 . . 123.0(7) ? O90 C90 C99 . . 115.7(8) ? N90 C90 C99 . . 121.3(8) ? C92 C91 N90 . . 115.2(9) ? C92 C91 H91A . . 108.5 ? N90 C91 H91A . . 108.5 ? C92 C91 H91B . . 108.5 ? N90 C91 H91B . . 108.5 ? H91A C91 H91B . . 107.5 ? C93 C92 C91 . . 128.6(10) ? C93 C92 H92A . . 105.1 ? C91 C92 H92A . . 105.1 ? C93 C92 H92B . . 105.1 ? C91 C92 H92B . . 105.1 ? H92A C92 H92B . . 105.9 ? C92 C93 C93A . . 113.9(9) ? C92 C93 H93A . . 108.8 ? C93A C93 H93A . . 108.8 ? C92 C93 H93B . . 108.8 ? C93A C93 H93B . . 108.8 ? H93A C93 H93B . . 107.7 ? C95 C94 C93A . . 121.6(8) ? C95 C94 H94 . . 119.2 ? C93A C94 H94 . . 119.2 ? C97A C93A C94 . . 119.5(8) ? C97A C93A C93 . . 121.2(8) ? C94 C93A C93 . . 119.0(8) ? C94 C95 C96 . . 119.1(7) ? C94 C95 H95 . . 120.4 ? C96 C95 H95 . . 120.4 ? C97 C96 C95 . . 120.6(7) ? C97 C96 H96 . . 119.7 ? C95 C96 H96 . . 119.7 ? C96 C97 C97A . . 118.6(7) ? C96 C97 Pd7 . . 119.8(6) ? C97A C97 Pd7 . . 121.5(5) ? C93A C97A C97 . . 120.5(7) ? C93A C97A N90 . . 119.0(6) ? C97 C97A N90 . . 120.5(6) ? C90 C99 H99A . . 109.5 ? C90 C99 H99B . . 109.5 ? H99A C99 H99B . . 109.5 ? C90 C99 H99C . . 109.5 ? H99A C99 H99C . . 109.5 ? H99B C99 H99C . . 109.5 ? C30 N30 C37A . . 124.2(5) ? C30 N30 C31 . . 116.3(6) ? C37A N30 C31 . . 119.0(6) ? C40 N40 C47A . . 124.5(6) ? C40 N40 C41 . . 115.9(7) ? C47A N40 C41 . . 118.9(7) ? C80 N70 C87A . . 127.3(6) ? C80 N70 C81 . . 117.1(7) ? C87A N70 C81 . . 115.5(6) ? C90 N90 C97A . . 125.4(6) ? C90 N90 C91 . . 119.8(7) ? C97A N90 C91 . . 114.7(7) ? C1 O1 Pd1 . . 126.0(4) ? C2 O3 Pd1 . . 132.1(5) ? C1 O2 Pd2 . . 123.0(4) ? C2 O4 Pd2 . . 119.0(4) ? C6 O5 Pd6 . . 125.9(5) ? C6 O6 Pd7 . . 122.8(5) ? C7 O7 Pd6 . . 124.2(5) ? C7 O8 Pd7 . . 123.5(4) ? C30 O30 Pd1 . . 124.5(4) ? C40 O40 Pd2 . . 123.8(5) ? C80 O80 Pd6 . . 125.2(5) ? C90 O90 Pd7 . . 123.2(5) ? C37 Pd1 O30 . . 87.8(2) ? C37 Pd1 O1 . . 94.4(2) ? O30 Pd1 O1 . . 173.8(2) ? C37 Pd1 O3 . . 173.8(2) ? O30 Pd1 O3 . . 90.9(2) ? O1 Pd1 O3 . . 86.3(2) ? C37 Pd1 Pd2 . . 111.36(19) ? O30 Pd1 Pd2 . . 106.54(15) ? O1 Pd1 Pd2 . . 78.12(12) ? O3 Pd1 Pd2 . . 74.79(12) ? C47 Pd2 O40 . . 87.6(2) ? C47 Pd2 O2 . . 93.7(2) ? O40 Pd2 O2 . . 177.0(2) ? C47 Pd2 O4 . . 178.9(2) ? O40 Pd2 O4 . . 93.1(2) ? O2 Pd2 O4 . . 85.65(19) ? C47 Pd2 Pd1 . . 94.95(18) ? O40 Pd2 Pd1 . . 102.09(14) ? O2 Pd2 Pd1 . . 80.53(12) ? O4 Pd2 Pd1 . . 84.04(12) ? C87 Pd6 O80 . . 89.3(3) ? C87 Pd6 O7 . . 95.4(3) ? O80 Pd6 O7 . . 172.9(2) ? C87 Pd6 O5 . . 177.8(2) ? O80 Pd6 O5 . . 89.3(2) ? O7 Pd6 O5 . . 85.8(2) ? C87 Pd6 Pd7 . . 103.02(18) ? O80 Pd6 Pd7 . . 104.78(16) ? O7 Pd6 Pd7 . . 79.40(13) ? O5 Pd6 Pd7 . . 78.96(14) ? C97 Pd7 O90 . . 89.1(2) ? C97 Pd7 O8 . . 94.3(2) ? O90 Pd7 O8 . . 176.5(2) ? C97 Pd7 O6 . . 176.5(2) ? O90 Pd7 O6 . . 90.5(2) ? O8 Pd7 O6 . . 86.1(2) ? C97 Pd7 Pd6 . . 101.98(18) ? O90 Pd7 Pd6 . . 99.41(14) ? O8 Pd7 Pd6 . . 80.90(13) ? O6 Pd7 Pd6 . . 81.49(14) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 C1 C10 F12 . . . . -97.3(10) ? O2 C1 C10 F12 . . . . 81.2(10) ? O1 C1 C10 F11 . . . . 143.1(8) ? O2 C1 C10 F11 . . . . -38.5(11) ? O1 C1 C10 F13 . . . . 23.0(11) ? O2 C1 C10 F13 . . . . -158.6(8) ? O3 C2 C20 F23 . . . . 93.4(9) ? O4 C2 C20 F23 . . . . -84.1(9) ? O3 C2 C20 F22 . . . . -141.7(8) ? O4 C2 C20 F22 . . . . 40.7(10) ? O3 C2 C20 F21 . . . . -24.2(10) ? O4 C2 C20 F21 . . . . 158.3(7) ? N30 C31 C32 C33 . . . . -44.8(11) ? C31 C32 C33 C33A . . . . 56.2(10) ? C32 C33 C33A C37A . . . . -31.5(10) ? C32 C33 C33A C34 . . . . 145.8(8) ? C37A C33A C34 C35 . . . . -0.5(12) ? C33 C33A C34 C35 . . . . -177.9(8) ? C33A C34 C35 C36 . . . . 1.8(13) ? C34 C35 C36 C37 . . . . -1.9(12) ? C35 C36 C37 C37A . . . . 0.6(11) ? C35 C36 C37 Pd1 . . . . -178.8(6) ? C34 C33A C37A C37 . . . . -0.8(10) ? C33 C33A C37A C37 . . . . 176.5(7) ? C34 C33A C37A N30 . . . . 177.2(6) ? C33 C33A C37A N30 . . . . -5.6(10) ? C36 C37 C37A C33A . . . . 0.7(9) ? Pd1 C37 C37A C33A . . . . -179.9(5) ? C36 C37 C37A N30 . . . . -177.2(6) ? Pd1 C37 C37A N30 . . . . 2.3(8) ? N40 C41 C42 C43 . . . . -49.8(13) ? C41 C42 C43 C43A . . . . 55.8(12) ? C42 C43 C43A C44 . . . . 150.2(10) ? C42 C43 C43A C47A . . . . -24.7(12) ? C47A C43A C44 C45 . . . . -1.1(14) ? C43 C43A C44 C45 . . . . -175.9(9) ? C43A C44 C45 C46 . . . . 4.4(16) ? C44 C45 C46 C47 . . . . -4.4(15) ? C45 C46 C47 C47A . . . . 1.0(12) ? C45 C46 C47 Pd2 . . . . 174.5(7) ? C44 C43A C47A N40 . . . . 174.9(7) ? C43 C43A C47A N40 . . . . -10.2(11) ? C44 C43A C47A C47 . . . . -2.3(11) ? C43 C43A C47A C47 . . . . 172.6(7) ? C46 C47 C47A C43A . . . . 2.3(10) ? Pd2 C47 C47A C43A . . . . -171.1(5) ? C46 C47 C47A N40 . . . . -174.9(7) ? Pd2 C47 C47A N40 . . . . 11.7(8) ? O5 C6 C60 F63 . . . . -175.6(7) ? O6 C6 C60 F63 . . . . 4.7(10) ? O5 C6 C60 F62 . . . . -53.3(9) ? O6 C6 C60 F62 . . . . 126.9(8) ? O5 C6 C60 F61 . . . . 63.9(9) ? O6 C6 C60 F61 . . . . -115.9(8) ? O7 C7 C70 F71 . . . . -25.9(12) ? O8 C7 C70 F71 . . . . 155.3(9) ? O7 C7 C70 F72 . . . . 94.0(10) ? O8 C7 C70 F72 . . . . -84.8(10) ? O7 C7 C70 F73 . . . . -151.6(8) ? O8 C7 C70 F73 . . . . 29.6(12) ? N70 C81 C82 C83A . . . . -44.7(16) ? C85 C84 C83 C87A . . . . -0.4(13) ? C85 C84 C83 C83A . . . . -179.9(9) ? C81 C82 C83A C83 . . . . 21.9(15) ? C87A C83 C83A C82 . . . . 2.2(14) ? C84 C83 C83A C82 . . . . -178.2(9) ? C83 C84 C85 C86 . . . . -0.6(13) ? C84 C85 C86 C87 . . . . 0.4(12) ? C85 C86 C87 C87A . . . . 0.6(11) ? C85 C86 C87 Pd6 . . . . 175.7(5) ? C84 C83 C87A N70 . . . . 179.4(7) ? C83A C83 C87A N70 . . . . -1.0(12) ? C84 C83 C87A C87 . . . . 1.4(11) ? C83A C83 C87A C87 . . . . -179.0(8) ? C86 C87 C87A C83 . . . . -1.6(10) ? Pd6 C87 C87A C83 . . . . -176.3(5) ? C86 C87 C87A N70 . . . . -179.6(6) ? Pd6 C87 C87A N70 . . . . 5.7(9) ? N90 C91 C92 C93 . . . . -14.(3) ? C91 C92 C93 C93A . . . . -6.(3) ? C95 C94 C93A C97A . . . . 1.2(14) ? C95 C94 C93A C93 . . . . 176.5(9) ? C92 C93 C93A C97A . . . . 11.(2) ? C92 C93 C93A C94 . . . . -164.2(16) ? C93A C94 C95 C96 . . . . 0.9(14) ? C94 C95 C96 C97 . . . . -2.5(12) ? C95 C96 C97 C97A . . . . 1.9(10) ? C95 C96 C97 Pd7 . . . . -179.6(6) ? C94 C93A C97A C97 . . . . -1.8(11) ? C93 C93A C97A C97 . . . . -177.0(8) ? C94 C93A C97A N90 . . . . -178.9(7) ? C93 C93A C97A N90 . . . . 5.8(12) ? C96 C97 C97A C93A . . . . 0.3(10) ? Pd7 C97 C97A C93A . . . . -178.2(5) ? C96 C97 C97A N90 . . . . 177.4(6) ? Pd7 C97 C97A N90 . . . . -1.1(8) ? O30 C30 N30 C37A . . . . -10.1(10) ? C39 C30 N30 C37A . . . . 168.5(6) ? O30 C30 N30 C31 . . . . 177.5(7) ? C39 C30 N30 C31 . . . . -3.9(10) ? C33A C37A N30 C30 . . . . -153.0(6) ? C37 C37A N30 C30 . . . . 24.9(9) ? C33A C37A N30 C31 . . . . 19.2(9) ? C37 C37A N30 C31 . . . . -162.9(6) ? C32 C31 N30 C30 . . . . 179.2(7) ? C32 C31 N30 C37A . . . . 6.4(10) ? O40 C40 N40 C47A . . . . -17.8(11) ? C49 C40 N40 C47A . . . . 161.5(7) ? O40 C40 N40 C41 . . . . 171.6(7) ? C49 C40 N40 C41 . . . . -9.0(10) ? C43A C47A N40 C40 . . . . -152.9(7) ? C47 C47A N40 C40 . . . . 24.3(10) ? C43A C47A N40 C41 . . . . 17.4(10) ? C47 C47A N40 C41 . . . . -165.4(7) ? C42 C41 N40 C40 . . . . -176.7(9) ? C42 C41 N40 C47A . . . . 12.2(12) ? O80 C80 N70 C87A . . . . 8.8(12) ? C89 C80 N70 C87A . . . . -170.4(7) ? O80 C80 N70 C81 . . . . -174.7(8) ? C89 C80 N70 C81 . . . . 6.1(11) ? C83 C87A N70 C80 . . . . 154.8(7) ? C87 C87A N70 C80 . . . . -27.2(10) ? C83 C87A N70 C81 . . . . -21.7(10) ? C87 C87A N70 C81 . . . . 156.3(8) ? C82 C81 N70 C80 . . . . -132.3(10) ? C82 C81 N70 C87A . . . . 44.5(13) ? O90 C90 N90 C97A . . . . 10.5(11) ? C99 C90 N90 C97A . . . . -167.7(7) ? O90 C90 N90 C91 . . . . -173.2(7) ? C99 C90 N90 C91 . . . . 8.6(11) ? C93A C97A N90 C90 . . . . 150.4(7) ? C97 C97A N90 C90 . . . . -26.8(9) ? C93A C97A N90 C91 . . . . -26.1(9) ? C97 C97A N90 C91 . . . . 156.8(6) ? C92 C91 N90 C90 . . . . -146.5(15) ? C92 C91 N90 C97A . . . . 30.2(16) ? O2 C1 O1 Pd1 . . . . -12.9(11) ? C10 C1 O1 Pd1 . . . . 165.1(5) ? O4 C2 O3 Pd1 . . . . 14.8(12) ? C20 C2 O3 Pd1 . . . . -162.3(5) ? O1 C1 O2 Pd2 . . . . 5.6(10) ? C10 C1 O2 Pd2 . . . . -172.5(5) ? O3 C2 O4 Pd2 . . . . -15.6(10) ? C20 C2 O4 Pd2 . . . . 161.6(5) ? O6 C6 O5 Pd6 . . . . -5.9(12) ? C60 C6 O5 Pd6 . . . . 174.4(5) ? O5 C6 O6 Pd7 . . . . 11.6(11) ? C60 C6 O6 Pd7 . . . . -168.7(5) ? O8 C7 O7 Pd6 . . . . 12.5(11) ? C70 C7 O7 Pd6 . . . . -166.0(5) ? O7 C7 O8 Pd7 . . . . -6.0(11) ? C70 C7 O8 Pd7 . . . . 172.5(5) ? N30 C30 O30 Pd1 . . . . -30.1(10) ? C39 C30 O30 Pd1 . . . . 151.2(6) ? N40 C40 O40 Pd2 . . . . -24.2(10) ? C49 C40 O40 Pd2 . . . . 156.4(5) ? N70 C80 O80 Pd6 . . . . 28.8(10) ? C89 C80 O80 Pd6 . . . . -151.9(5) ? N90 C90 O90 Pd7 . . . . 31.0(10) ? C99 C90 O90 Pd7 . . . . -150.7(6) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C41 H41B O1 2_545 0.97 2.56 3.514(11) 167.8 ? C92 H92B O6 2_645 0.97 2.74 3.454(13) 130.6 ? _shelx_res_file ; TITL 1937b_0m_a.res in P2(1)/n 1937b_0m.res created by SHELXL-2018/3 at 08:58:34 on 21-May-2019 CELL 0.71073 17.9432 15.8649 21.6563 90.000 114.273 90.000 ZERR 8.00 0.0006 0.0005 0.0007 0.000 0.001 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H N O F PD UNIT 208 192 16 48 48 16 LIST 4 TEMP 22 SIZE 0.148 0.180 0.455 ACTA 51 L.S. 8 FMAP 2 PLAN 10 HTAB BOND $H CONF EQIV $1 -x+1/2, y-1/2, -z+1/2 HTAB C41 O1_$1 EQIV $2 -x+3/2, y-1/2, -z+1/2 HTAB C92 O6_$2 OMIT -2 0 2 OMIT 0 1 2 OMIT 2 1 0 WGHT 0.048400 14.385900 EXTI 0.000105 FVAR 0.17847 C1 1 0.336434 0.316789 0.436930 11.00000 0.05290 0.06007 = 0.05238 -0.01125 0.01828 -0.00327 C2 1 0.498347 0.293417 0.389612 11.00000 0.05812 0.06882 = 0.05446 -0.00221 0.01532 0.00734 C6 1 0.997288 0.284925 0.407145 11.00000 0.07500 0.04861 = 0.07590 -0.00673 0.02388 -0.00170 C7 1 0.829475 0.325722 0.444909 11.00000 0.07370 0.05295 = 0.06802 -0.01474 0.02947 -0.01400 C10 1 0.343537 0.366635 0.498418 11.00000 0.09054 0.06980 = 0.06218 -0.01133 0.02562 -0.00081 C20 1 0.578652 0.338269 0.428149 11.00000 0.05922 0.07362 = 0.07930 -0.01045 0.01408 0.00525 C30 1 0.280237 0.327237 0.150630 11.00000 0.06863 0.07178 = 0.05877 -0.00179 0.02220 0.00336 C31 1 0.161578 0.394518 0.067040 11.00000 0.10247 0.09731 = 0.06377 0.02427 0.01196 0.00722 AFIX 23 H31A 2 0.192856 0.444016 0.066149 11.00000 -1.20000 H31B 2 0.161863 0.356368 0.032136 11.00000 -1.20000 AFIX 0 C32 1 0.078827 0.419735 0.050663 11.00000 0.10532 0.10509 = 0.07293 0.00983 -0.00454 0.02437 AFIX 23 H32A 2 0.052464 0.433321 0.002816 11.00000 -1.20000 H32B 2 0.079084 0.470292 0.075937 11.00000 -1.20000 AFIX 0 C33 1 0.031137 0.353807 0.066147 11.00000 0.06011 0.14019 = 0.06854 -0.02281 -0.00802 0.01993 AFIX 23 H33A 2 0.025929 0.304846 0.037836 11.00000 -1.20000 H33B 2 -0.023292 0.374656 0.056714 11.00000 -1.20000 AFIX 0 C33A 1 0.073624 0.329468 0.139674 11.00000 0.06208 0.08157 = 0.07119 -0.02109 0.02044 0.00366 C34 1 0.027568 0.307221 0.174408 11.00000 0.05608 0.10160 = 0.10449 -0.02629 0.02156 0.00243 AFIX 43 H34 2 -0.029085 0.305671 0.151665 11.00000 -1.20000 AFIX 0 C35 1 0.063499 0.287175 0.242167 11.00000 0.07225 0.10899 = 0.10806 -0.01039 0.05013 -0.00098 AFIX 43 H35 2 0.031899 0.270624 0.264983 11.00000 -1.20000 AFIX 0 C36 1 0.150272 0.292341 0.276628 11.00000 0.09651 0.08658 = 0.06673 0.00233 0.04150 0.02009 AFIX 43 H36 2 0.175575 0.280639 0.322736 11.00000 -1.20000 AFIX 0 C37 1 0.195992 0.314123 0.242755 11.00000 0.05703 0.05404 = 0.07009 -0.00106 0.02705 0.00469 C37A 1 0.157201 0.332538 0.173134 11.00000 0.06142 0.04612 = 0.05358 -0.01025 0.00849 0.00270 C39 1 0.319257 0.335808 0.102746 11.00000 0.10499 0.12774 = 0.08712 0.01416 0.06041 0.01087 AFIX 137 H39A 2 0.370065 0.305519 0.119790 11.00000 -1.50000 H39B 2 0.329387 0.394301 0.097809 11.00000 -1.50000 H39C 2 0.283685 0.313176 0.059513 11.00000 -1.50000 AFIX 0 C40 1 0.338933 0.066559 0.259083 11.00000 0.12401 0.04958 = 0.07806 -0.00703 0.05948 -0.00357 C41 1 0.203944 0.067462 0.166460 11.00000 0.14723 0.12497 = 0.07133 -0.02973 0.03627 -0.03770 AFIX 23 H41A 2 0.222521 0.105468 0.140629 11.00000 -1.20000 H41B 2 0.208769 0.010317 0.152597 11.00000 -1.20000 AFIX 0 C42 1 0.120651 0.084628 0.151492 11.00000 0.12707 0.15087 = 0.08079 -0.02102 0.01669 -0.00209 AFIX 23 H42A 2 0.087969 0.069131 0.104752 11.00000 -1.20000 H42B 2 0.114431 0.144849 0.155532 11.00000 -1.20000 AFIX 0 C43 1 0.087889 0.040616 0.194994 11.00000 0.12210 0.08926 = 0.11278 -0.02773 0.02362 -0.03105 AFIX 23 H43A 2 0.087810 -0.019736 0.187793 11.00000 -1.20000 H43B 2 0.032047 0.058436 0.183514 11.00000 -1.20000 AFIX 0 C43A 1 0.140353 0.060975 0.268242 11.00000 0.10118 0.06082 = 0.10549 -0.01435 0.04848 -0.01962 C44 1 0.107912 0.062539 0.315292 11.00000 0.10860 0.10842 = 0.12044 -0.01253 0.05903 -0.03512 AFIX 43 H44 2 0.053491 0.047347 0.302302 11.00000 -1.20000 AFIX 0 C45 1 0.153279 0.085846 0.381036 11.00000 0.13950 0.11089 = 0.12029 -0.00257 0.08717 -0.01954 AFIX 43 H45 2 0.131269 0.082883 0.413075 11.00000 -1.20000 AFIX 0 C46 1 0.233192 0.114148 0.399129 11.00000 0.09479 0.10860 = 0.07570 -0.02690 0.04153 -0.01555 AFIX 43 H46 2 0.263099 0.133725 0.442904 11.00000 -1.20000 AFIX 0 C47 1 0.267478 0.113717 0.355120 11.00000 0.09078 0.04688 = 0.05516 0.00077 0.03197 -0.00536 C47A 1 0.221479 0.085120 0.287679 11.00000 0.08758 0.04365 = 0.07749 -0.00455 0.04069 -0.01348 C49 1 0.369107 0.033667 0.208888 11.00000 0.18556 0.09153 = 0.13344 -0.01431 0.11320 -0.00447 AFIX 137 H49A 2 0.426469 0.021545 0.231439 11.00000 -1.50000 H49B 2 0.360257 0.075243 0.174366 11.00000 -1.50000 H49C 2 0.339987 -0.016926 0.188596 11.00000 -1.50000 AFIX 0 C60 1 1.079731 0.330531 0.434427 11.00000 0.06919 0.06914 = 0.07696 -0.00466 0.02517 -0.00604 C70 1 0.827804 0.394956 0.492048 11.00000 0.11374 0.09396 = 0.07057 -0.02719 0.02510 -0.00871 C81 1 0.861644 -0.137270 0.432415 11.00000 0.12500 0.06440 = 0.18803 0.02589 0.05506 0.01531 AFIX 23 H81A 2 0.906284 -0.164350 0.425805 11.00000 -1.20000 H81B 2 0.873133 -0.141060 0.480182 11.00000 -1.20000 AFIX 0 C82 1 0.790373 -0.180495 0.395842 11.00000 0.14350 0.04665 = 0.12056 -0.00244 0.01743 -0.01080 AFIX 23 H82A 2 0.793170 -0.234063 0.418283 11.00000 -1.20000 H82B 2 0.789422 -0.192850 0.351657 11.00000 -1.20000 AFIX 0 C84 1 0.645882 -0.003557 0.384991 11.00000 0.09335 0.09792 = 0.11580 -0.01051 0.05201 -0.02010 AFIX 43 H84 2 0.598089 -0.033740 0.375938 11.00000 -1.20000 AFIX 0 C83 1 0.716779 -0.046655 0.392398 11.00000 0.08538 0.07147 = 0.08932 -0.00559 0.04417 -0.00439 C83A 1 0.713292 -0.141485 0.385314 11.00000 0.12114 0.07903 = 0.15245 -0.02656 0.07115 -0.02759 AFIX 23 H83A 2 0.694290 -0.164881 0.417654 11.00000 -1.20000 H83B 2 0.673432 -0.155927 0.340307 11.00000 -1.20000 AFIX 0 C85 1 0.645277 0.081296 0.390719 11.00000 0.08550 0.09150 = 0.10056 0.00105 0.04707 0.00993 AFIX 43 H85 2 0.597543 0.109499 0.385299 11.00000 -1.20000 AFIX 0 C86 1 0.721113 0.127948 0.405605 11.00000 0.13582 0.05552 = 0.08039 0.00594 0.06562 0.02522 AFIX 43 H86 2 0.721952 0.186290 0.410024 11.00000 -1.20000 AFIX 0 C87 1 0.787689 0.087564 0.412690 11.00000 0.08099 0.06080 = 0.05674 0.01346 0.02418 0.00077 C87A 1 0.785993 -0.002440 0.405176 11.00000 0.08593 0.05165 = 0.06451 0.00340 0.04232 0.00462 C80 1 0.921443 -0.016898 0.403000 11.00000 0.08892 0.07234 = 0.06133 0.00505 0.02696 0.00789 C89 1 0.988892 -0.070959 0.402811 11.00000 0.09416 0.09847 = 0.11032 0.01203 0.05743 0.03204 AFIX 137 H89A 2 1.018494 -0.041413 0.381324 11.00000 -1.50000 H89B 2 0.966601 -0.122012 0.378400 11.00000 -1.50000 H89C 2 1.025191 -0.084408 0.448585 11.00000 -1.50000 AFIX 0 C90 1 0.804169 0.135542 0.222719 11.00000 0.07928 0.07573 = 0.06221 -0.00181 0.02239 0.01709 C91 1 0.702447 0.025925 0.207292 11.00000 0.13718 0.06503 = 0.10521 -0.02216 0.02264 -0.00498 AFIX 23 H91A 2 0.727977 -0.000026 0.180310 11.00000 -1.20000 H91B 2 0.720252 -0.004976 0.249591 11.00000 -1.20000 AFIX 0 C92 1 0.620983 0.017550 0.174244 11.00000 0.09014 0.12903 = 0.64573 -0.20485 0.06025 -0.03344 AFIX 23 H92A 2 0.611960 -0.001054 0.129051 11.00000 -1.20000 H92B 2 0.606987 -0.030047 0.195528 11.00000 -1.20000 AFIX 0 C93 1 0.563566 0.074136 0.165213 11.00000 0.09291 0.11219 = 0.15460 -0.03686 0.02244 -0.03151 AFIX 23 H93A 2 0.523640 0.050241 0.179728 11.00000 -1.20000 H93B 2 0.535793 0.086450 0.117221 11.00000 -1.20000 AFIX 0 C94 1 0.540584 0.210352 0.211177 11.00000 0.06284 0.10209 = 0.11834 0.00801 0.02774 0.00298 AFIX 43 H94 2 0.485027 0.197961 0.191295 11.00000 -1.20000 AFIX 0 C93A 1 0.595066 0.155178 0.202849 11.00000 0.08224 0.08536 = 0.07802 -0.00406 0.02605 -0.00355 C95 1 0.566030 0.282177 0.247623 11.00000 0.06843 0.10255 = 0.09683 0.00777 0.03514 0.02543 AFIX 43 H95 2 0.528507 0.318320 0.253279 11.00000 -1.20000 AFIX 0 C96 1 0.650273 0.301455 0.276915 11.00000 0.10583 0.06584 = 0.06223 0.00039 0.03603 0.00598 AFIX 43 H96 2 0.668087 0.351697 0.300544 11.00000 -1.20000 AFIX 0 C97 1 0.705375 0.247496 0.270934 11.00000 0.06739 0.06505 = 0.05457 0.01155 0.02194 0.00699 C97A 1 0.676340 0.172078 0.232742 11.00000 0.07196 0.05920 = 0.04557 -0.00013 0.01225 0.00207 C99 1 0.850576 0.075511 0.198408 11.00000 0.11753 0.11865 = 0.12310 -0.02845 0.06706 0.02478 AFIX 137 H99A 2 0.895250 0.104584 0.194313 11.00000 -1.50000 H99B 2 0.814851 0.053294 0.155062 11.00000 -1.50000 H99C 2 0.871408 0.030131 0.230249 11.00000 -1.50000 AFIX 0 N30 3 0.203601 0.352297 0.134345 11.00000 0.06448 0.06231 = 0.04652 0.00115 0.01190 0.00221 N40 3 0.258298 0.077463 0.241251 11.00000 0.10571 0.05699 = 0.06649 -0.01084 0.04184 -0.00695 N70 3 0.858908 -0.046430 0.413404 11.00000 0.08052 0.06469 = 0.07917 0.00147 0.03899 -0.00993 N90 3 0.732550 0.114622 0.222667 11.00000 0.08597 0.06664 = 0.05470 -0.00431 0.02380 0.00363 O1 4 0.308067 0.355137 0.382891 11.00000 0.09154 0.05794 = 0.05101 0.00011 0.01645 0.01455 O3 4 0.445231 0.334587 0.345694 11.00000 0.06303 0.07594 = 0.07738 0.01570 0.00775 -0.00122 O2 4 0.362590 0.243647 0.450782 11.00000 0.09156 0.05714 = 0.04675 -0.00253 0.01432 0.00481 O4 4 0.494294 0.220593 0.408537 11.00000 0.06675 0.06418 = 0.08275 0.00811 0.01610 0.00579 O5 4 0.992086 0.227538 0.442634 11.00000 0.07354 0.07247 = 0.10557 0.01676 0.01236 -0.01321 O6 4 0.947063 0.311502 0.353094 11.00000 0.07666 0.08345 = 0.07673 0.00556 0.01705 -0.00686 O7 4 0.850083 0.256488 0.471135 11.00000 0.11129 0.06560 = 0.06412 0.00289 0.03683 -0.00696 O8 4 0.810920 0.349717 0.386098 11.00000 0.09851 0.05492 = 0.06086 -0.00534 0.02320 -0.00257 O30 4 0.323616 0.293536 0.206635 11.00000 0.06786 0.10291 = 0.05919 0.00700 0.02196 0.01882 O40 4 0.391371 0.081954 0.316651 11.00000 0.10114 0.06374 = 0.08153 -0.00304 0.04496 0.00704 O80 4 0.928357 0.058890 0.391770 11.00000 0.10510 0.06235 = 0.12388 0.00586 0.06083 -0.00076 O90 4 0.835993 0.205461 0.240980 11.00000 0.08059 0.08087 = 0.06778 -0.00638 0.02830 0.00167 F11 5 0.328836 0.325789 0.541756 11.00000 0.36760 0.14878 = 0.12560 -0.04318 0.16244 -0.06030 F12 5 0.411431 0.395595 0.530098 11.00000 0.12798 0.32961 = 0.20397 -0.20702 0.06538 -0.09126 F13 5 0.296003 0.428814 0.485295 11.00000 0.30018 0.18660 = 0.12882 -0.03742 0.07667 0.12204 F21 5 0.590575 0.401123 0.393209 11.00000 0.10314 0.12855 = 0.15067 0.01130 0.01647 -0.03969 F22 5 0.641531 0.291866 0.442034 11.00000 0.06184 0.12617 = 0.24320 -0.02040 0.00638 0.01459 F23 5 0.580542 0.371425 0.481585 11.00000 0.14918 0.30153 = 0.13712 -0.14486 0.07213 -0.11151 F61 5 1.139849 0.279359 0.437536 11.00000 0.08339 0.11231 = 0.17545 -0.00370 0.05241 0.00449 F62 5 1.100015 0.356553 0.496597 11.00000 0.14421 0.16645 = 0.11711 -0.06853 0.05890 -0.07287 F63 5 1.083405 0.394873 0.399171 11.00000 0.11270 0.10210 = 0.14988 0.02843 0.02232 -0.03612 F71 5 0.816657 0.370600 0.543111 11.00000 0.37858 0.12779 = 0.12740 -0.04114 0.15740 -0.02257 F72 5 0.896845 0.435036 0.515208 11.00000 0.14952 0.15318 = 0.18829 -0.10948 0.02696 -0.04577 F73 5 0.774853 0.454463 0.461866 11.00000 0.19698 0.13358 = 0.13911 -0.04147 0.05345 0.06305 PD1 6 0.313599 0.317387 0.293338 11.00000 0.05632 0.05577 = 0.04790 0.00661 0.01046 0.00455 PD2 6 0.374791 0.162879 0.380469 11.00000 0.07435 0.04628 = 0.05311 0.00275 0.01985 0.00598 PD6 6 0.882864 0.155569 0.425857 11.00000 0.07321 0.04682 = 0.06864 0.00793 0.01928 -0.00428 PD7 6 0.820282 0.274948 0.311903 11.00000 0.06793 0.05288 = 0.05259 0.00037 0.01481 -0.00024 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM 1937b_0m_a.res in P2(1)/n REM wR2 = 0.133708, GooF = S = 1.05954, Restrained GooF = 1.05954 for all data REM R1 = 0.051933 for 7945 Fo > 4sig(Fo) and 0.079141 for all 11018 data REM 762 parameters refined using 0 restraints END WGHT 0.0477 14.5606 REM Instructions for potential hydrogen bonds HTAB C41 O1_$1 REM Highest difference peak 1.378, deepest hole -0.863, 1-sigma level 0.086 Q1 1 0.2884 0.3328 0.3211 11.00000 0.05 1.38 Q2 1 0.2415 0.1705 0.3797 11.00000 0.05 1.12 Q3 1 0.2072 0.3227 0.2940 11.00000 0.05 1.03 Q4 1 0.8543 0.1653 0.4478 11.00000 0.05 0.97 Q5 1 0.7317 0.2857 0.3171 11.00000 0.05 0.96 Q6 1 0.4002 0.3336 0.5523 11.00000 0.05 0.78 Q7 1 0.6174 0.3029 0.4902 11.00000 0.05 0.69 Q8 1 0.7801 0.2737 0.3298 11.00000 0.05 0.69 Q9 1 0.7748 0.1523 0.4183 11.00000 0.05 0.68 Q10 1 0.3374 0.1827 0.3886 11.00000 0.05 0.60 ; _shelx_res_checksum 53847 _shelx_hkl_file ; -3 0 0 0.20 0.50 3 0 0 0.10 0.50 -4 0 0 8834.52 458.95 4 0 0 8679.23 449.66 5 0 0 5.80 1.40 -5 0 0 6.40 1.60 -6 0 0 1659.53 26.80 6 0 0 1633.54 26.00 -7 0 0 8.20 2.10 7 0 0 9.60 2.00 8 0 0 135.09 6.70 -8 0 0 133.89 7.10 9 0 0 -3.10 1.00 -9 0 0 0.80 1.60 10 0 0 466.75 15.10 -11 0 0 9.30 3.10 11 0 0 5.10 2.40 12 0 0 36.20 5.20 -12 0 0 32.90 5.30 -13 0 0 11.20 3.20 13 0 0 8.90 2.90 -14 0 0 58.29 6.70 -15 0 0 4.50 2.80 -16 0 0 211.68 13.20 -17 0 0 10.50 4.10 -18 0 0 2.20 3.50 -19 0 0 -1.20 3.00 -20 0 0 16.80 4.70 -2 1 0 -0.30 0.30 3 -1 0 16.10 1.60 -3 -1 0 15.70 1.40 -3 1 0 12.40 1.70 3 1 0 17.10 1.40 4 -1 0 6715.23 78.29 5 -1 0 2.80 1.20 -5 -1 0 2.30 1.20 5 1 0 2.10 1.00 -5 1 0 2.50 1.40 6 -1 0 20.40 2.80 -6 -1 0 10.40 2.20 -6 1 0 10.30 2.10 7 -1 0 21.10 3.20 -7 -1 0 27.10 3.10 -7 1 0 22.90 3.60 7 1 0 18.40 3.00 8 -1 0 119.09 6.60 -8 -1 0 124.99 6.80 -8 1 0 112.59 6.70 -9 -1 0 2.60 1.80 9 -1 0 2.30 1.40 -9 1 0 1.30 1.70 9 1 0 1.10 1.60 -10 -1 0 46.10 6.00 10 -1 0 35.30 4.90 -10 1 0 25.90 4.50 10 1 0 28.90 4.20 -11 -1 0 46.30 5.30 11 1 0 43.20 4.60 -11 1 0 47.10 5.30 -12 -1 0 634.94 19.80 12 -1 0 640.64 19.30 -12 1 0 633.44 20.10 -13 -1 0 2.90 2.20 13 1 0 6.80 3.00 -13 1 0 9.00 3.80 -14 -1 0 191.48 11.70 -14 1 0 204.58 12.10 14 1 0 213.28 13.10 -15 -1 0 2.60 2.50 -15 1 0 2.10 3.10 -16 -1 0 102.99 9.30 -16 1 0 108.89 9.90 -17 -1 0 0.70 3.10 -17 1 0 4.20 3.00 -18 -1 0 116.59 10.70 -18 1 0 111.89 10.70 -19 -1 0 -5.40 2.90 -19 1 0 5.80 3.80 -20 -1 0 -9.50 3.00 -20 1 0 -0.70 3.40 -1 -2 0 436.76 8.50 1 -2 0 454.15 7.90 1 -2 0 442.36 7.00 2 -2 0 150.08 4.30 -2 -2 0 145.39 5.00 -2 -2 0 149.09 3.10 2 -2 0 151.78 4.50 -2 2 0 152.78 4.60 -2 2 0 140.29 4.20 -3 -2 0 46.30 2.20 3 -2 0 46.60 2.80 -3 2 0 37.10 2.70 3 2 0 45.70 2.00 -3 2 0 45.60 2.70 -4 -2 0 298.27 7.10 4 -2 0 305.77 8.30 4 2 0 311.67 6.80 -4 2 0 291.87 8.20 5 -2 0 16.10 2.50 -5 -2 0 15.40 2.10 -5 2 0 14.10 2.30 5 2 0 15.90 1.80 6 -2 0 3782.82 51.09 -6 -2 0 3807.12 49.40 -6 2 0 3798.82 51.19 6 2 0 3774.82 55.99 7 -2 0 492.65 13.60 -7 -2 0 512.35 13.00 7 2 0 513.35 12.10 -7 2 0 514.45 14.00 -8 -2 0 326.77 11.00 8 -2 0 314.37 11.30 8 2 0 319.77 10.00 -8 2 0 311.17 11.40 9 -2 0 475.95 14.70 -9 -2 0 470.55 14.20 9 2 0 481.75 13.20 -9 2 0 470.95 15.00 -10 -2 0 67.79 5.80 10 -2 0 59.09 5.60 10 2 0 64.59 5.10 -10 2 0 53.59 5.60 -11 -2 0 30.40 4.90 11 -2 0 32.00 5.10 11 2 0 29.40 4.40 -11 2 0 21.20 4.50 12 -2 0 4.40 2.50 -12 -2 0 4.10 2.40 -12 2 0 0.30 2.50 12 2 0 3.90 2.30 -13 -2 0 23.80 5.20 -13 2 0 22.10 4.80 13 2 0 21.20 4.30 -14 -2 0 96.19 8.20 -14 2 0 103.99 8.90 14 2 0 99.39 7.60 -15 -2 0 16.00 4.60 -15 2 0 8.80 3.40 -16 -2 0 133.29 10.60 -16 2 0 109.69 10.10 -17 -2 0 -3.10 4.00 -17 2 0 -0.20 2.80 -18 -2 0 -5.90 2.70 -18 2 0 -0.80 2.20 -18 2 0 3.80 2.80 -19 -2 0 -1.50 2.40 -19 2 0 1.80 3.20 -19 2 0 2.60 3.00 -20 -2 0 4.70 3.90 -20 2 0 10.00 5.10 -20 2 0 -1.80 3.50 0 -3 0 0.00 0.60 0 3 0 0.10 0.60 1 -3 0 43.20 2.50 -1 -3 0 40.70 2.70 1 -3 0 41.60 1.90 -1 3 0 46.80 1.80 1 3 0 42.70 2.70 -1 3 0 45.00 2.60 2 -3 0 651.23 11.20 -2 -3 0 635.04 13.00 2 -3 0 661.13 11.90 -2 3 0 670.13 12.20 2 3 0 676.73 13.30 -2 3 0 665.03 11.00 3 -3 0 682.43 13.10 -3 -3 0 677.93 14.60 -3 -3 0 679.53 10.20 3 -3 0 668.43 12.60 -3 3 0 690.83 13.20 -3 3 0 678.83 12.50 -4 -3 0 184.98 5.10 -4 -3 0 186.98 7.60 4 -3 0 186.98 6.60 -4 3 0 200.08 7.00 -4 3 0 175.48 6.30 -5 -3 0 67.19 3.50 5 -3 0 60.49 4.00 5 3 0 56.19 2.80 -5 3 0 64.49 4.30 -5 3 0 60.09 4.10 6 -3 0 158.88 7.20 -6 -3 0 161.98 6.30 6 3 0 155.38 5.50 -6 3 0 152.88 7.30 -6 3 0 158.08 7.30 -7 -3 0 27.30 3.10 7 -3 0 28.60 4.00 7 3 0 36.20 3.00 -7 3 0 30.00 4.20 -7 3 0 29.80 4.10 -8 -3 0 126.49 6.60 8 -3 0 134.39 7.50 8 3 0 137.29 6.10 -8 3 0 109.89 7.00 -9 -3 0 4.80 1.90 9 -3 0 7.20 2.40 -9 3 0 3.80 2.10 9 3 0 5.00 1.80 -10 -3 0 342.77 12.50 10 -3 0 345.87 15.30 10 3 0 309.67 10.60 -10 3 0 315.67 12.90 11 -3 0 94.09 7.20 -11 -3 0 73.39 6.30 11 3 0 76.99 5.60 -11 3 0 77.29 6.70 -12 -3 0 102.99 7.80 12 -3 0 99.49 7.90 12 3 0 90.49 6.20 -12 3 0 94.69 8.00 -13 -3 0 33.20 5.80 -13 3 0 36.30 6.10 13 3 0 32.90 4.90 -14 -3 0 3.70 3.20 14 3 0 6.70 2.70 -14 3 0 0.60 2.30 -15 -3 0 3.00 2.60 -15 3 0 3.20 3.20 15 3 0 0.20 2.20 -15 3 0 1.20 2.80 -16 -3 0 8.30 3.70 -16 3 0 -0.60 3.10 -16 3 0 0.10 2.70 -17 3 0 9.80 6.00 -17 3 0 3.70 3.60 -18 -3 0 15.60 5.20 -18 3 0 4.20 3.80 -18 3 0 13.00 5.10 -19 -3 0 -1.30 2.80 -19 3 0 -4.10 2.90 -19 3 0 6.50 3.40 0 -4 0 3597.54 45.50 0 4 0 3637.94 45.60 1 -4 0 2666.53 31.80 1 -4 0 2683.53 35.20 -1 -4 0 2648.94 36.10 -1 4 0 2666.83 30.20 1 4 0 2645.34 36.20 -1 4 0 2700.33 35.50 2 -4 0 159.18 5.60 -2 -4 0 146.99 6.10 2 -4 0 158.18 4.90 -2 4 0 157.38 4.50 2 4 0 160.18 6.30 -2 4 0 158.08 5.70 3 -4 0 14.50 2.20 3 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560.24 14.60 -6 -5 0 555.14 11.70 -6 -5 0 548.85 16.90 -6 5 0 539.65 15.00 -6 5 0 557.74 14.40 7 -5 0 99.79 6.40 -7 -5 0 90.29 4.90 -7 -5 0 97.59 7.30 -7 5 0 93.19 6.10 -7 5 0 86.99 12.40 -8 -5 0 5.60 2.80 -8 -5 0 6.20 2.00 8 -5 0 7.20 2.70 -8 5 0 11.10 3.20 -8 5 0 7.00 2.30 8 5 0 11.20 1.80 9 -5 0 3.70 2.10 -9 -5 0 4.20 1.60 -9 -5 0 4.10 2.90 9 5 0 3.90 1.60 -9 5 0 1.00 1.70 -9 5 0 2.50 2.30 10 -5 0 369.26 14.20 -10 -5 0 363.66 12.50 -10 -5 0 341.37 15.70 10 5 0 356.66 10.20 -10 5 0 372.16 14.40 -10 5 0 392.96 15.40 -11 -5 0 31.30 5.90 11 -5 0 25.20 4.70 -11 5 0 25.80 5.10 11 5 0 27.10 3.60 -11 5 0 18.90 4.70 -12 -5 0 11.20 3.00 12 5 0 8.10 2.20 -12 5 0 5.40 3.30 -12 5 0 8.40 3.30 -13 -5 0 1.80 2.30 -13 5 0 4.40 3.10 -13 5 0 0.30 1.80 13 5 0 0.40 1.40 -14 -5 0 217.18 12.00 -14 5 0 220.88 13.80 -14 5 0 247.58 13.70 14 5 0 209.68 9.60 -15 -5 0 2.90 2.60 15 5 0 -0.30 3.10 -15 5 0 -1.10 2.90 -15 5 0 -2.80 2.20 -16 -5 0 6.70 2.80 16 5 0 -3.70 2.30 -16 5 0 5.30 3.10 -16 5 0 -4.30 2.50 -17 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6 0 20.80 4.00 9 -6 0 0.80 2.00 -9 -6 0 5.10 2.80 -9 -6 0 2.80 1.60 -9 6 0 -1.10 1.90 -9 6 0 2.40 2.40 10 -6 0 95.09 7.10 -10 -6 0 102.69 6.60 -10 -6 0 105.19 9.00 -10 6 0 92.09 7.10 -10 6 0 84.69 7.40 -11 -6 0 1.10 2.20 -11 -6 0 -2.40 2.40 -11 6 0 -0.50 2.00 -11 6 0 -0.60 2.20 11 6 0 1.30 1.20 -12 -6 0 232.78 11.10 -12 6 0 229.98 12.40 12 6 0 237.48 8.50 -12 6 0 232.18 13.10 -13 -6 0 1.60 2.10 -13 6 0 10.80 4.10 -13 6 0 2.50 2.90 13 6 0 5.70 2.10 -14 -6 0 32.00 5.80 14 6 0 35.60 4.60 -14 6 0 33.30 6.10 -14 6 0 42.00 7.50 -15 -6 0 -0.50 2.20 15 6 0 -0.30 2.20 -15 6 0 -3.40 2.40 -15 6 0 0.40 3.10 -16 -6 0 43.90 6.80 16 6 0 51.79 6.10 -16 6 0 58.09 9.40 -16 6 0 48.60 8.10 -17 -6 0 6.30 4.10 -17 6 0 7.70 4.10 -17 6 0 7.80 4.10 17 6 0 3.30 3.30 -18 -6 0 5.50 6.10 18 6 0 3.00 3.20 -18 6 0 4.30 3.60 -18 6 0 8.40 3.30 -19 -6 0 -5.80 3.20 -19 6 0 1.40 4.00 -19 6 0 5.50 4.50 0 -7 0 7.70 2.00 0 7 0 7.60 2.30 1 -7 0 63.99 4.60 1 -7 0 74.29 3.30 -1 7 0 69.79 4.90 1 7 0 68.19 6.00 2 -7 0 1036.10 20.40 -2 -7 0 988.40 21.60 2 -7 0 1037.80 17.10 2 7 0 1009.70 21.80 -2 7 0 1007.30 20.70 -3 -7 0 4.80 2.10 -3 7 0 8.60 2.40 -3 7 0 8.10 1.50 3 7 0 6.00 2.30 4 -7 0 50.39 4.30 4 -7 0 44.10 3.70 -4 -7 0 38.30 4.50 4 7 0 40.80 4.70 -4 7 0 44.10 3.30 -4 7 0 48.90 4.40 5 -7 0 6.10 1.90 5 -7 0 3.80 1.50 -5 -7 0 6.30 1.10 -5 -7 0 2.90 2.10 -5 7 0 4.30 1.50 -5 7 0 1.90 1.80 -6 -7 0 22.70 2.20 6 -7 0 23.00 3.70 -6 -7 0 26.20 4.90 6 -7 0 27.20 4.10 -6 7 0 23.30 4.20 -6 7 0 29.10 3.90 -7 -7 0 7.70 1.80 -7 -7 0 4.00 2.50 7 -7 0 10.70 2.80 -7 7 0 5.30 2.60 -7 7 0 8.50 2.20 -8 -7 0 30.30 3.30 8 -7 0 33.90 5.10 -8 -7 0 24.50 5.00 -8 7 0 31.10 4.60 -8 7 0 45.70 6.40 9 -7 0 18.60 4.10 -9 -7 0 33.60 4.30 -9 -7 0 19.50 5.20 -9 7 0 25.70 4.90 -9 7 0 19.00 3.90 -10 -7 0 46.10 7.20 -10 -7 0 40.20 4.20 10 -7 0 43.40 6.40 -10 7 0 46.40 6.10 -10 7 0 39.50 6.00 -11 -7 0 41.50 4.70 -11 7 0 37.60 6.40 -11 7 0 44.70 6.50 -12 -7 0 28.00 4.80 -12 7 0 40.10 6.90 -12 7 0 31.80 6.00 -13 -7 0 29.30 5.10 -13 7 0 15.40 4.50 -13 7 0 26.20 5.90 -14 -7 0 81.69 7.40 -14 7 0 84.79 8.40 -14 7 0 89.09 9.20 -15 -7 0 16.50 4.50 -15 7 0 10.50 4.30 -15 7 0 12.40 5.00 -16 -7 0 5.90 3.50 -16 7 0 9.00 5.10 -16 7 0 7.60 3.90 -17 -7 0 6.10 4.00 -17 7 0 11.80 4.30 -18 -7 0 4.40 3.50 -18 7 0 12.10 4.80 -18 7 0 6.00 4.30 0 -8 0 1273.17 17.20 0 -8 0 1268.07 25.00 0 8 0 1245.28 25.00 1 -8 0 526.35 10.40 1 -8 0 520.85 14.50 -1 -8 0 522.65 15.10 1 8 0 539.05 15.40 -1 8 0 521.55 14.70 2 -8 0 2.80 1.50 -2 -8 0 5.80 2.40 2 -8 0 4.60 1.40 2 8 0 3.20 2.30 -2 8 0 1.50 1.80 -3 -8 0 7.50 2.40 3 -8 0 8.80 1.90 3 -8 0 5.40 2.10 3 8 0 4.50 2.30 -3 8 0 6.60 2.20 -3 8 0 6.90 1.30 4 -8 0 78.79 5.50 -4 -8 0 70.39 6.00 4 -8 0 73.49 4.80 -4 8 0 81.69 6.20 4 8 0 86.29 8.20 -4 8 0 86.69 4.30 -5 -8 0 33.00 5.60 5 -8 0 31.50 4.10 5 -8 0 30.30 4.40 -5 -8 0 30.30 1.90 -5 8 0 31.50 3.10 -5 8 0 33.80 4.80 6 -8 0 91.79 6.30 -6 -8 0 80.79 3.80 -6 -8 0 81.19 7.20 6 -8 0 80.69 5.80 -6 8 0 76.69 5.20 -6 8 0 82.69 6.30 -7 -8 0 91.29 4.60 -7 -8 0 101.19 8.40 7 -8 0 91.09 6.70 -7 8 0 94.29 6.20 -7 8 0 103.49 7.40 8 -8 0 61.29 10.60 -8 -8 0 52.39 4.00 -8 -8 0 60.69 9.40 -8 8 0 51.99 5.10 -8 8 0 49.00 5.60 -9 -8 0 166.78 11.60 9 -8 0 166.68 9.70 -9 -8 0 159.28 7.40 -9 8 0 182.18 9.60 -9 8 0 183.48 10.70 -10 -8 0 7.20 3.30 -10 -8 0 3.80 2.10 -10 8 0 2.20 2.40 -10 8 0 6.30 3.00 -11 -8 0 17.90 3.70 -11 8 0 14.10 3.70 -11 8 0 11.20 4.00 -12 -8 0 2.40 1.90 -12 8 0 0.10 2.50 -12 8 0 -0.70 2.00 -13 -8 0 81.19 7.20 -13 8 0 90.49 9.10 -13 8 0 82.29 8.30 -14 -8 0 12.60 4.00 -14 8 0 5.60 3.60 -14 8 0 3.50 3.40 -15 -8 0 39.60 6.50 -15 8 0 43.90 7.60 -15 8 0 53.69 9.10 -16 -8 0 27.40 5.60 -16 8 0 21.20 5.40 -16 8 0 10.10 6.90 -17 -8 0 -1.20 2.90 -17 8 0 0.30 3.40 -17 8 0 -2.70 2.70 -18 -8 0 2.80 3.20 -18 8 0 1.00 3.60 -18 8 0 5.60 4.10 0 -9 0 2.70 0.90 0 -9 0 -0.80 1.10 0 9 0 3.20 1.90 1 -9 0 184.08 8.70 1 -9 0 175.98 5.80 -1 -9 0 196.08 9.30 1 9 0 193.78 9.40 -1 9 0 167.48 8.50 -2 -9 0 96.59 6.90 2 -9 0 93.49 4.70 2 -9 0 103.79 6.50 2 9 0 111.69 7.30 -2 9 0 102.49 6.70 3 -9 0 390.66 10.90 3 -9 0 401.86 13.10 -3 -9 0 391.96 14.40 -3 9 0 400.46 13.60 3 9 0 406.26 14.60 4 -9 0 27.20 3.70 -4 -9 0 37.90 5.80 4 -9 0 30.80 3.70 4 9 0 30.60 5.10 -4 9 0 31.90 4.80 -4 9 0 25.40 2.40 -5 -9 0 331.17 14.30 5 -9 0 353.56 11.80 5 -9 0 359.76 12.60 -5 9 0 337.97 9.70 -5 9 0 356.56 13.40 -6 -9 0 196.88 11.40 6 -9 0 198.38 9.20 -6 -9 0 187.48 5.70 6 -9 0 194.18 9.50 -6 9 0 195.38 8.00 -6 9 0 182.28 9.90 -7 -9 0 13.40 2.00 7 -9 0 7.10 2.80 -7 -9 0 11.90 4.00 7 -9 0 13.80 3.60 -7 9 0 12.40 2.90 -7 9 0 7.70 2.60 -8 -9 0 4.30 3.20 8 -9 0 10.00 3.10 -8 -9 0 9.20 2.10 -8 9 0 6.40 2.30 -8 9 0 12.30 3.40 -9 -9 0 82.79 5.20 -9 -9 0 86.99 9.00 9 -9 0 90.09 7.40 -9 9 0 82.79 7.60 -9 9 0 86.59 6.70 -10 -9 0 84.69 5.80 -10 9 0 90.89 8.20 -10 9 0 83.39 6.90 -11 -9 0 129.49 7.70 -11 9 0 116.69 8.60 -11 9 0 116.99 9.50 -12 -9 0 19.80 4.00 -12 9 0 16.30 4.70 -12 9 0 21.40 4.80 -13 -9 0 27.00 4.80 -13 9 0 18.20 5.30 -13 9 0 25.30 5.40 -14 -9 0 4.60 3.00 -14 9 0 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-10 0 281.07 8.80 -8 10 0 278.87 11.20 -8 10 0 304.87 13.90 -9 -10 0 265.47 9.40 -9 10 0 282.67 11.90 -9 10 0 282.77 14.00 -10 -10 0 10.70 2.60 -10 10 0 4.40 3.20 -10 10 0 14.10 3.90 -11 -10 0 6.90 2.30 -11 10 0 7.00 3.10 -11 10 0 12.00 4.20 -12 -10 0 102.99 7.20 -12 10 0 100.89 8.50 -12 10 0 116.19 10.20 -13 -10 0 28.80 4.90 -13 10 0 35.90 7.40 -13 10 0 45.30 7.00 -14 -10 0 0.20 2.30 -14 10 0 1.70 3.60 -14 10 0 1.40 2.60 -15 -10 0 22.60 5.20 -15 10 0 13.50 5.40 -16 -10 0 2.00 3.20 -16 10 0 8.80 4.10 -16 10 0 8.20 4.20 -17 10 0 7.30 4.60 -17 10 0 13.60 4.40 0 -11 0 2.30 1.10 0 -11 0 -0.20 1.60 0 11 0 3.10 2.10 1 -11 0 12.20 2.00 -1 -11 0 9.50 3.10 -1 -11 0 10.70 1.50 1 -11 0 11.80 3.50 -1 11 0 10.00 3.40 1 11 0 13.70 3.60 -2 -11 0 795.12 22.40 2 -11 0 802.52 21.20 2 -11 0 810.12 16.60 -2 11 0 812.12 21.90 2 11 0 829.52 22.90 3 -11 0 403.66 11.70 -3 -11 0 382.96 15.70 3 -11 0 380.46 14.00 -3 11 0 401.66 14.90 4 -11 0 17.40 4.00 -4 -11 0 18.20 4.30 4 -11 0 13.50 3.00 4 11 0 10.60 3.40 -4 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256.37 6.70 1 -12 0 259.37 12.10 -1 -12 0 258.67 12.60 1 -12 0 254.07 8.10 -1 12 0 243.68 12.00 -2 -12 0 9.20 3.50 2 -12 0 7.90 1.90 2 -12 0 5.40 2.70 2 12 0 7.80 3.00 -2 12 0 10.50 3.60 3 -12 0 143.89 7.10 -3 -12 0 147.39 10.00 3 -12 0 140.39 8.90 -3 12 0 150.18 9.60 3 12 0 144.79 9.80 4 -12 0 342.07 13.90 4 -12 0 348.97 12.00 -4 -12 0 343.67 15.80 -4 12 0 352.56 17.70 4 12 0 358.96 15.60 -5 -12 0 87.99 8.50 5 -12 0 94.09 6.70 5 -12 0 90.29 7.20 -5 12 0 109.99 8.60 5 12 0 110.59 9.00 -6 -12 0 23.80 2.20 -6 -12 0 21.30 5.40 6 -12 0 28.00 5.20 6 -12 0 27.70 5.60 -6 12 0 27.10 5.40 -6 12 0 19.20 2.70 -7 -12 0 311.77 8.30 7 -12 0 309.67 13.80 -7 -12 0 327.37 17.20 7 -12 0 311.67 13.30 -7 12 0 310.57 14.60 -7 12 0 307.87 10.10 -8 -12 0 67.69 4.20 -8 12 0 65.99 7.40 -8 12 0 58.49 5.10 -9 -12 0 63.49 4.60 -9 12 0 78.19 7.80 -10 -12 0 2.60 2.00 -10 12 0 9.10 3.70 -10 12 0 5.60 2.70 -11 -12 0 5.10 2.30 -11 12 0 0.60 2.70 -11 12 0 4.00 2.60 -12 -12 0 52.99 5.50 -12 12 0 72.79 8.50 -12 12 0 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9869.31 444.56 0 1 5 9958.30 424.46 -1 -1 -5 294.17 8.10 -1 -1 -5 287.27 8.20 1 -1 5 291.97 8.50 1 -1 5 271.97 8.60 -1 1 -5 288.67 8.50 1 1 5 288.07 7.70 -1 1 -5 289.77 9.00 -2 -1 -5 19.20 2.30 2 -1 5 17.20 2.80 -2 -1 -5 15.40 2.30 2 -1 5 18.70 3.20 -2 1 -5 14.10 2.50 -2 1 -5 16.80 2.70 2 1 5 16.60 2.30 -3 -1 -5 1.40 1.00 3 -1 5 0.30 1.10 3 1 5 0.70 1.10 -3 1 -5 1.20 1.30 -3 1 -5 1.40 1.30 -4 -1 -5 65.39 4.50 4 -1 5 75.89 4.90 4 1 5 71.69 4.40 -4 1 -5 77.39 5.10 -4 1 -5 83.09 5.80 -5 -1 -5 917.71 19.80 5 -1 5 928.31 20.00 5 1 5 932.31 22.40 -5 1 -5 903.61 20.30 -5 1 -5 955.70 22.20 -6 -1 -5 10.70 2.60 6 -1 5 9.00 2.60 6 1 5 14.10 2.80 -6 1 -5 8.70 2.90 -6 1 -5 13.70 3.10 -7 -1 -5 178.78 9.20 7 -1 5 186.28 9.20 7 1 5 179.18 8.40 -7 1 -5 178.48 10.40 -7 1 -5 180.78 9.40 -8 -1 -5 2.40 2.40 8 -1 5 2.60 2.10 -8 1 -5 5.10 2.40 -8 1 -5 3.60 2.50 8 1 5 4.00 1.90 -9 -1 -5 519.55 17.30 9 -1 5 512.55 17.30 -9 1 -5 557.44 19.70 9 1 5 530.45 16.30 -9 1 -5 571.34 18.50 -10 -1 -5 13.00 3.50 10 -1 5 14.70 4.10 -10 1 -5 15.00 3.80 -10 1 -5 8.50 3.60 -11 -1 -5 126.29 9.30 11 1 5 155.08 9.30 -11 1 -5 150.18 10.30 -11 1 -5 147.69 11.10 -12 -1 -5 15.50 4.30 -12 1 -5 20.90 5.40 12 1 5 16.00 3.90 -12 1 -5 10.00 4.30 -13 -1 -5 4.20 2.70 -13 1 -5 1.50 3.50 -13 1 -5 8.40 4.20 -14 -1 -5 0.30 2.80 -14 1 -5 7.90 3.70 -15 -1 -5 2.70 3.30 -15 1 -5 3.30 4.30 -15 1 -5 5.10 3.70 -16 -1 -5 9.40 4.30 -16 -1 -5 13.30 4.60 -16 1 -5 11.60 4.60 -16 1 -5 5.70 4.70 -17 -1 -5 1.60 2.80 -17 -1 -5 4.10 3.60 -17 1 -5 -0.80 2.80 -17 1 -5 0.00 3.30 -18 -1 -5 -3.80 2.90 -18 -1 -5 1.30 3.10 -18 1 -5 5.60 4.00 -18 1 -5 -3.10 3.10 -21 -2 5 1.10 3.30 -21 2 5 0.50 2.70 -20 2 5 0.20 3.20 -19 -2 5 -0.60 3.40 -19 2 5 2.60 3.70 -18 2 5 83.29 8.90 -17 -2 5 5.20 3.50 -17 2 5 -0.80 2.90 -16 -2 5 11.00 3.90 -16 2 5 12.10 4.10 -15 -2 5 0.20 1.70 15 2 -5 0.90 1.90 -15 2 5 0.40 2.30 -14 -2 5 208.68 11.40 -14 2 5 224.88 12.20 14 2 -5 208.98 10.30 -13 -2 5 -1.20 1.90 -13 -2 5 2.10 2.00 13 -2 -5 2.50 2.10 13 2 -5 -2.50 1.80 -13 2 5 -3.80 1.60 -12 -2 5 93.29 6.90 -12 -2 5 85.89 8.90 12 -2 -5 95.19 7.00 -12 2 5 83.29 6.90 12 2 -5 105.19 6.80 -11 -2 5 49.70 8.50 11 -2 -5 48.00 4.90 -11 -2 5 40.60 6.50 -11 2 5 43.30 4.90 11 2 -5 45.00 4.40 -10 -2 5 124.79 7.30 -10 -2 5 126.39 8.70 10 -2 -5 111.39 7.00 10 2 -5 112.99 6.50 -10 2 5 131.89 7.70 -9 -2 5 3.50 2.10 -9 -2 5 2.10 2.30 9 -2 -5 6.80 2.40 -9 2 5 4.50 2.10 9 2 -5 7.50 2.00 8 -2 -5 85.19 5.50 -8 -2 5 87.89 5.50 -8 -2 5 86.39 6.40 8 2 -5 79.89 5.00 -8 2 5 88.89 5.80 -7 -2 5 14.40 2.40 7 -2 -5 17.40 2.80 -7 -2 5 19.80 3.60 -7 2 5 21.80 3.50 6 -2 -5 263.67 8.50 -6 -2 5 270.87 8.40 -6 -2 5 274.57 10.10 6 2 -5 269.07 10.00 -6 2 5 260.77 8.50 -5 -2 5 10.40 1.80 -5 -2 5 11.30 2.40 5 -2 -5 16.50 3.70 5 2 -5 10.10 2.40 -5 2 5 13.30 2.20 -5 2 5 10.20 2.00 -4 -2 5 41.80 3.70 4 -2 -5 40.70 2.90 -4 2 5 46.30 2.50 -4 2 5 51.29 3.20 4 2 -5 44.20 3.80 3 -2 -5 333.57 6.00 -3 -2 5 329.37 9.80 3 -2 -5 322.77 7.90 -3 2 5 329.57 6.00 -3 2 5 342.37 8.00 3 2 -5 325.47 9.80 -2 -2 5 2014.30 30.60 2 -2 -5 2020.50 24.40 2 2 -5 1979.40 30.50 -2 2 5 2034.50 27.60 -2 2 5 1992.70 24.00 -2 2 5 2038.20 26.70 1 -2 -5 638.44 10.40 -1 -2 5 627.94 12.80 -1 -2 5 633.14 14.10 1 -2 -5 642.94 12.10 1 2 -5 627.74 14.20 -1 2 5 625.44 11.40 0 -2 5 65.49 3.90 0 -2 5 67.59 4.30 0 -2 -5 69.69 3.40 0 -2 -5 74.89 3.70 0 2 -5 72.49 4.10 0 2 5 69.89 3.30 0 2 -5 69.89 4.50 1 -2 5 50.89 3.90 -1 -2 -5 52.79 3.30 1 -2 5 47.30 3.50 -1 2 -5 48.80 3.50 1 2 5 53.29 3.00 -1 2 -5 50.69 4.00 2 -2 5 3147.39 43.60 -2 -2 -5 3142.19 41.60 2 -2 5 3198.98 49.80 2 2 5 3175.68 40.60 -2 2 -5 3170.18 45.60 -2 2 -5 3182.18 43.70 3 -2 5 304.37 9.90 -3 -2 -5 312.87 9.10 3 -2 5 294.87 10.50 -3 2 -5 304.17 9.90 -3 2 -5 312.77 11.00 3 2 5 293.27 8.60 -4 -2 -5 513.75 12.90 4 -2 5 480.55 13.40 -4 2 -5 461.15 13.30 -4 2 -5 499.85 14.90 -5 -2 -5 14.00 2.70 5 -2 5 12.10 2.80 5 2 5 13.50 2.50 -5 2 -5 9.40 2.30 -5 2 -5 11.50 3.10 6 -2 5 65.39 5.40 -6 -2 -5 74.09 5.40 6 2 5 76.79 4.90 -6 2 -5 63.49 5.90 -6 2 -5 61.59 5.50 7 -2 5 228.08 10.20 -7 -2 -5 232.98 10.10 7 2 5 231.58 9.10 -7 2 -5 222.28 11.30 8 -2 5 -1.70 1.40 -8 -2 -5 0.30 1.90 -8 2 -5 -1.00 2.00 -8 2 -5 1.70 1.80 8 2 5 3.80 1.90 9 -2 5 119.69 8.00 -9 -2 -5 117.49 8.10 -9 2 -5 129.39 8.80 -9 2 -5 121.99 9.30 9 2 5 117.19 7.20 10 -2 5 7.30 4.80 -10 -2 -5 10.40 3.50 10 2 5 9.70 2.90 -10 2 -5 8.20 3.70 -10 2 -5 7.20 3.50 -11 -2 -5 2.70 2.40 -11 2 -5 1.80 2.40 11 2 5 2.60 2.10 -11 2 -5 1.10 2.40 -12 -2 -5 106.19 8.70 -12 2 -5 113.99 9.40 -12 2 -5 109.59 10.00 12 2 5 102.89 7.60 -13 -2 -5 27.20 5.80 -13 2 -5 11.30 4.70 -13 2 -5 23.90 5.30 -14 -2 -5 30.20 6.40 -14 2 -5 19.30 9.60 -14 2 -5 24.40 6.40 -15 -2 -5 8.40 4.30 -15 2 -5 3.50 3.40 -15 2 -5 12.70 6.00 -16 -2 -5 2.60 3.00 -16 2 -5 5.40 3.50 -16 2 -5 -1.20 3.90 -17 -2 -5 3.60 3.90 -17 2 -5 2.00 3.50 -17 2 -5 2.80 4.30 -18 -2 -5 6.50 3.60 -18 -2 -5 6.00 4.20 -18 2 -5 3.90 5.40 -18 2 -5 4.90 3.70 -21 -3 5 0.90 3.30 -21 3 5 6.80 3.80 -20 -3 5 11.70 4.40 -20 3 5 16.00 5.50 -19 -3 5 1.90 5.00 -19 3 5 -4.70 1.90 -18 -3 5 2.90 3.70 -18 3 5 6.50 3.70 -17 -3 5 -6.30 2.10 -17 3 5 0.90 2.90 -16 -3 5 159.38 10.90 -16 3 5 131.09 10.50 -15 -3 5 5.50 3.00 -15 3 5 14.50 4.60 15 3 -5 8.00 2.90 -14 -3 5 145.19 9.60 -14 3 5 151.78 10.40 14 3 -5 152.08 8.80 -13 -3 5 -3.10 1.60 -13 -3 5 0.60 2.60 13 -3 -5 -1.70 1.80 -13 3 5 3.30 2.60 13 3 -5 0.00 1.60 12 -3 -5 97.29 7.20 -12 -3 5 112.89 7.70 -12 -3 5 110.89 9.00 -12 3 5 108.59 7.90 12 3 -5 116.59 7.10 -11 -3 5 8.80 2.90 -11 -3 5 5.90 2.50 -11 3 5 2.20 2.10 11 3 -5 10.10 2.50 -10 -3 5 160.88 8.10 -10 -3 5 165.68 10.10 10 -3 -5 164.38 8.50 -10 3 5 164.08 8.70 10 3 -5 167.98 7.60 -9 -3 5 138.89 8.90 9 -3 -5 137.79 7.30 -9 -3 5 138.19 7.00 -9 3 5 130.39 7.40 9 3 -5 128.49 6.20 8 -3 -5 50.19 4.50 -8 -3 5 46.10 4.00 -8 -3 5 44.00 5.00 -8 3 5 46.90 4.50 -7 -3 5 4.00 1.70 -7 -3 5 5.40 2.50 7 -3 -5 5.90 2.00 -7 3 5 7.50 2.10 7 3 -5 4.40 2.30 -6 -3 5 83.59 5.90 -6 -3 5 77.39 4.40 6 -3 -5 76.29 4.50 6 3 -5 89.39 6.10 -6 3 5 83.29 4.80 -5 -3 5 237.28 9.50 5 -3 -5 249.68 7.80 5 3 -5 225.78 9.30 -5 3 5 255.67 7.80 4 -3 -5 1420.56 22.00 -4 -3 5 1445.46 26.20 4 3 -5 1441.06 26.00 -4 3 5 1398.26 18.10 -4 3 5 1430.36 21.80 3 -3 -5 17.20 2.20 -3 -3 5 14.40 2.90 -3 3 5 16.20 1.80 3 3 -5 11.10 2.40 2 -3 -5 2710.63 30.20 2 -3 -5 2751.72 34.50 -2 -3 5 2761.52 40.10 -2 3 5 2736.13 34.60 2 3 -5 2707.13 40.10 -2 3 5 2711.13 33.80 1 -3 -5 1540.95 21.40 1 -3 -5 1575.24 22.50 -1 -3 5 1612.04 27.20 -1 -3 5 1602.64 24.50 -1 3 5 1563.64 21.30 -1 3 5 1580.44 20.90 1 3 -5 1580.54 27.20 0 -3 5 4260.57 53.69 0 -3 5 4176.48 56.19 0 -3 -5 4223.68 50.69 0 3 -5 4204.28 53.29 0 3 5 4246.38 48.70 0 3 -5 4138.39 56.59 -1 -3 -5 486.75 10.10 1 -3 5 466.05 11.70 -1 3 -5 487.25 13.40 1 3 5 480.25 9.10 -1 3 -5 467.15 11.60 -2 -3 -5 14.90 2.20 2 -3 5 10.60 2.30 2 -3 5 18.30 3.30 -2 3 -5 15.10 2.80 2 3 5 12.80 1.70 -2 3 -5 12.60 2.30 3 -3 5 58.19 4.30 -3 -3 -5 59.39 3.80 3 -3 5 59.29 4.80 -3 3 -5 53.89 4.80 -3 3 -5 53.69 4.30 3 3 5 54.99 3.20 -4 -3 -5 337.27 10.00 4 -3 5 338.37 12.10 4 -3 5 359.96 11.60 -4 3 -5 311.07 10.90 4 3 5 335.87 8.90 -4 3 -5 332.47 12.30 5 -3 5 82.79 5.90 -5 -3 -5 95.79 5.60 -5 3 -5 84.49 6.50 -5 3 -5 92.59 6.20 -6 -3 -5 257.27 9.80 6 -3 5 258.17 10.70 6 3 5 263.37 8.80 -6 3 -5 263.17 10.80 -6 3 -5 250.27 11.60 -7 -3 -5 82.19 6.00 7 -3 5 83.59 6.40 -7 3 -5 80.59 7.00 -7 3 -5 82.49 6.60 7 3 5 98.29 5.50 8 -3 5 2.30 2.20 -8 -3 -5 3.40 1.80 -8 3 -5 2.00 2.00 8 3 5 2.90 1.60 -8 3 -5 -0.20 1.70 9 -3 5 0.10 1.50 -9 -3 -5 1.90 2.10 -9 3 -5 4.90 2.80 -9 3 -5 2.30 2.30 9 3 5 3.70 1.80 -10 -3 -5 87.09 7.30 -10 3 -5 89.49 7.70 -10 3 -5 84.49 8.10 10 3 5 78.49 6.00 -11 -3 -5 -1.30 1.70 -11 3 -5 3.60 3.00 -11 3 -5 -1.90 2.10 11 3 5 3.10 2.40 -12 -3 -5 56.89 8.00 12 3 5 64.69 6.00 -12 3 -5 58.59 8.90 -12 3 -5 58.19 7.80 -13 -3 -5 45.60 7.30 -13 3 -5 36.10 7.50 13 3 5 40.70 5.80 -13 3 -5 36.70 6.90 -14 -3 -5 87.49 9.10 -14 3 -5 83.69 10.00 -14 3 -5 98.39 18.10 -15 3 -5 2.70 3.50 -16 -3 -5 46.60 8.20 -16 3 -5 57.69 10.10 -16 3 -5 47.50 8.30 -17 -3 -5 0.00 3.70 -17 3 -5 6.30 3.50 -17 3 -5 3.10 3.90 -21 -4 5 0.50 3.30 -21 4 5 -1.50 2.90 -21 4 5 -1.70 3.40 -20 -4 5 3.50 3.30 -20 4 5 7.90 4.00 -20 4 5 4.90 4.10 -19 4 5 9.20 5.20 -18 -4 5 127.89 12.20 -18 4 5 141.49 11.50 -17 -4 5 8.20 3.30 -17 4 5 13.40 4.90 -16 -4 5 11.80 3.80 -16 4 5 15.30 4.70 16 4 -5 12.60 3.50 -15 -4 5 13.20 3.90 15 4 -5 7.50 2.40 -15 4 5 9.90 4.00 -14 -4 5 231.48 12.00 14 4 -5 223.28 10.30 -14 4 5 225.58 12.50 -13 -4 5 8.90 3.00 -13 -4 5 2.70 3.30 -13 4 5 6.80 3.10 13 4 -5 14.10 3.20 -12 -4 5 230.08 13.30 12 -4 -5 233.68 11.30 -12 -4 5 207.68 10.20 -12 4 5 210.98 11.00 12 4 -5 194.88 8.90 11 -4 -5 33.20 5.20 -11 -4 5 24.60 5.70 -11 -4 5 30.10 4.60 -11 4 5 36.00 5.50 -10 -4 5 7.30 3.00 10 -4 -5 16.40 3.60 -10 -4 5 15.90 3.10 -10 4 5 20.90 3.70 9 -4 -5 190.78 8.90 -9 -4 5 184.58 10.60 -9 -4 5 185.48 8.00 -9 4 5 188.38 8.90 -8 -4 5 29.00 3.20 8 -4 -5 27.30 4.10 -8 -4 5 25.70 4.70 -8 4 5 26.70 3.90 7 -4 -5 375.96 11.30 -7 -4 5 381.26 10.60 -7 -4 5 365.66 13.70 -7 4 5 381.36 11.40 7 4 -5 391.36 14.00 -6 -4 5 135.79 7.90 -6 -4 5 150.28 6.00 6 -4 -5 139.49 6.30 -6 4 5 140.99 6.30 6 4 -5 133.99 7.90 5 -4 -5 774.62 15.50 -5 -4 5 785.22 19.60 -5 4 5 794.82 12.40 5 4 -5 779.82 19.40 -5 4 5 775.72 15.20 4 -4 -5 391.16 9.50 -4 -4 5 393.96 12.80 -4 4 5 388.56 9.20 4 4 -5 405.96 12.90 3 -4 -5 1678.53 23.80 -3 -4 5 1678.43 29.70 3 4 -5 1590.14 29.20 -3 4 5 1688.43 23.10 2 -4 -5 1576.74 21.70 2 4 -5 1561.04 28.10 -2 4 5 1459.45 21.80 -2 4 5 1621.84 21.20 -1 -4 5 156.88 9.00 1 -4 -5 170.48 4.80 1 -4 -5 172.38 5.30 -1 -4 5 166.98 6.30 1 4 -5 162.58 7.70 -1 4 5 170.68 5.80 -1 4 5 166.68 4.10 0 -4 -5 405.16 8.50 0 -4 5 414.46 12.50 0 4 5 424.06 6.70 0 4 -5 393.56 12.50 0 4 -5 423.46 10.70 0 4 5 414.16 6.80 1 -4 5 1571.54 28.50 1 -4 5 1603.04 26.10 -1 -4 -5 1588.84 22.50 1 4 5 1567.24 19.60 -1 4 -5 1554.04 28.90 -1 4 -5 1578.94 25.80 -2 -4 -5 806.62 14.40 2 -4 5 791.02 18.80 2 -4 5 812.42 17.40 -2 4 -5 804.12 17.10 -2 4 -5 780.92 19.20 2 4 5 808.32 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12 -12 31.40 7.50 3 12 -12 19.10 5.80 2 12 -12 0.60 3.10 1 -12 -12 166.48 6.80 1 -12 -12 169.58 6.60 1 12 -12 193.68 14.60 0 -12 -12 20.40 3.20 0 12 -12 19.90 6.20 -1 -12 -12 16.80 3.70 -1 -12 -12 22.40 3.60 -1 12 -12 9.00 5.30 -2 -12 -12 6.70 2.70 -2 -12 -12 2.60 2.70 -3 -12 -12 39.40 6.40 -3 -12 -12 34.90 5.20 -3 12 -12 42.60 9.00 -4 -12 -12 21.60 5.00 -4 -12 -12 13.90 3.50 -5 -12 -12 47.80 7.00 -5 -12 -12 52.79 5.70 -5 12 -12 69.49 11.60 -6 -12 -12 5.20 2.80 -6 12 -12 10.90 4.50 -7 -12 -12 -0.30 2.50 -7 12 -12 -4.20 2.70 -7 12 -12 -2.60 3.10 -8 -12 -12 5.20 2.70 -8 12 -12 -2.40 2.70 -8 12 -12 5.90 4.80 -9 -12 -12 3.60 2.90 -9 12 -12 1.10 4.20 -9 12 -12 0.60 2.80 -16 13 12 3.50 2.60 -16 13 12 2.60 2.00 -16 13 12 10.20 3.20 -15 -13 12 45.10 6.70 -15 13 12 59.99 6.10 -14 -13 12 4.20 2.90 14 13 -12 3.40 4.40 -14 13 12 0.80 2.40 -13 -13 12 81.59 8.30 13 13 -12 83.19 12.80 -12 -13 12 2.10 2.70 12 13 -12 6.00 5.40 -12 13 12 4.40 2.00 -12 13 12 2.50 1.80 -11 13 12 1.30 1.50 -11 13 12 -1.10 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