#------------------------------------------------------------------------------ #$Date: 2021-09-15 04:49:56 +0300 (Wed, 15 Sep 2021) $ #$Revision: 269149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243920.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2243920 loop_ _publ_author_name 'Shapovalov, Sergey' 'Tikhonova, Olga' 'Skabitsky, Ivan' _publ_section_title ; Crystal structure of the new palladium complexes tetrakis(1,3-dimethylimidazolium-2-ylidene)palladium(II) hexadecacarbonyltetrarhenium diethyl ether disolvate and octa-\m-carbonyl-dicarbonyltetrakis(triphenylphosphane)palladiumdirhenium (unknown solvate) ; _journal_coeditor_code TX2041 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first ; ; _journal_paper_doi 10.1107/S2056989021009270 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac '[Pd4 Re2 (C18 H15 P1)4 (C O)10]' _chemical_formula_moiety 'C82 H60 O10 P4 Pd4 Re2' _chemical_formula_sum 'C82 H60 O10 P4 Pd4 Re2' _chemical_formula_weight 2127.18 _chemical_name_systematic ; Octa-\m-carbonyl-dicarbonyltetrakis(triphenylphosphane)palladiumdirhenium ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.3 (compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272) ; _cell_angle_alpha 105.9830(10) _cell_angle_beta 108.5100(10) _cell_angle_gamma 106.1290(10) _cell_formula_units_Z 1 _cell_length_a 12.9278(4) _cell_length_b 13.5132(5) _cell_length_c 14.1184(5) _cell_measurement_reflns_used 9325 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 29.62 _cell_measurement_theta_min 2.82 _cell_volume 2060.10(13) _computing_cell_refinement ; SAINT (Bruker, 2015) ; _computing_data_collection ; APEX2 (Bruker, 2015) ; _computing_data_reduction ; SAINT (Bruker, 2015) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2014/7 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_av_unetI/netI 0.0184 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 151194 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.645 _diffrn_reflns_theta_min 2.819 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.912 _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_correction_T_min 0.5150 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.715 _exptl_crystal_description block _exptl_crystal_F_000 1026 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.949 _refine_diff_density_min -0.697 _refine_ls_extinction_coef 0.00119(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL-2014/7 (Sheldrick 2015b) ; _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 461 _refine_ls_number_reflns 11588 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.104 _refine_ls_R_factor_all 0.0203 _refine_ls_R_factor_gt 0.0179 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+2.1161P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0417 _refine_ls_wR_factor_ref 0.0423 _reflns_number_gt 10906 _reflns_number_total 11588 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 3_a.res in P-1 CELL 0.71073 12.9278 13.5132 14.1184 105.983 108.51 106.129 ZERR 1 0.0004 0.0005 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H O P Pd Re UNIT 82 60 10 4 4 2 L.S. 15 0 55 PLAN 12 SIZE 0.23 0.18 0.18 TEMP -173.15 CONF BOND $H MORE -1 ABIN fmap 2 acta EXTI 0.00119 OMIT 1 0 0 OMIT 0 1 0 OMIT 2 0 0 OMIT 0 -2 1 WGHT 0.0148 2.1161 FVAR 0.31861 Re1 6 -0.03789 0.58284 0.59592 11.00000 0.01245 0.01357 0.01647 = 0.00710 0.00863 0.00659 Pd1 5 0.11939 0.64836 0.50923 11.00000 0.01249 0.01311 0.01861 = 0.00854 0.00858 0.00468 Pd2 5 0.13798 0.50124 0.63029 11.00000 0.01236 0.01464 0.01648 = 0.00807 0.00670 0.00662 P1 4 0.27753 0.79978 0.52970 11.00000 0.01338 0.01413 0.02153 = 0.00943 0.00935 0.00506 P2 4 0.27280 0.48255 0.77255 11.00000 0.01628 0.01746 0.01742 = 0.00836 0.00679 0.00879 O1 3 -0.11990 0.71938 0.74578 11.00000 0.04431 0.04539 0.04386 = 0.00545 0.02819 0.02457 O2 3 -0.12746 0.42760 0.70708 11.00000 0.03076 0.02625 0.02359 = 0.01241 0.01558 0.00528 O3 3 0.18975 0.70585 0.81880 11.00000 0.02478 0.01958 0.02209 = 0.00623 0.00577 0.01004 O4 3 0.03880 0.82425 0.59258 11.00000 0.02406 0.01625 0.03411 = 0.01112 0.01280 0.00973 O5 3 0.30356 0.45945 0.53745 11.00000 0.01803 0.03140 0.02995 = 0.01563 0.01352 0.01450 C1 1 -0.08744 0.66930 0.69145 11.00000 0.02164 0.02599 0.02630 = 0.00754 0.01197 0.01043 C2 1 -0.10429 0.45891 0.64489 11.00000 0.01680 0.02209 0.02197 = 0.00903 0.01045 0.00692 C3 1 0.12010 0.64157 0.73175 11.00000 0.01898 0.01817 0.02132 = 0.01089 0.01095 0.00891 C4 1 0.03254 0.73328 0.57964 11.00000 0.01384 0.01901 0.01991 = 0.00731 0.00743 0.00695 C5 1 0.20750 0.45438 0.51815 11.00000 0.01897 0.01612 0.02184 = 0.01014 0.01091 0.00823 C6 1 0.37893 0.75557 0.48099 11.00000 0.01419 0.01509 0.02704 = 0.00792 0.01075 0.00407 C7 1 0.43159 0.69504 0.53169 11.00000 0.02341 0.02306 0.03614 = 0.01769 0.01798 0.01118 AFIX 43 H7 2 0.41562 0.68216 0.58943 11.00000 -1.20000 AFIX 0 C8 1 0.50667 0.65387 0.49838 11.00000 0.02521 0.02239 0.04111 = 0.01629 0.01721 0.01318 AFIX 43 H8 2 0.54094 0.61180 0.53219 11.00000 -1.20000 AFIX 0 C9 1 0.53148 0.67444 0.41544 11.00000 0.02216 0.02845 0.03308 = 0.00629 0.01311 0.01269 AFIX 43 H9 2 0.58297 0.64639 0.39239 11.00000 -1.20000 AFIX 0 C10 1 0.48186 0.73532 0.36630 11.00000 0.02573 0.03666 0.02556 = 0.01132 0.01573 0.01437 AFIX 43 H10 2 0.50080 0.75038 0.31060 11.00000 -1.20000 AFIX 0 C11 1 0.40389 0.77520 0.39750 11.00000 0.01743 0.02420 0.02334 = 0.01038 0.00924 0.00767 AFIX 43 H11 2 0.36825 0.81541 0.36190 11.00000 -1.20000 AFIX 0 C12 1 0.38172 0.90224 0.66794 11.00000 0.01751 0.01538 0.02256 = 0.00998 0.00792 0.00691 C13 1 0.34659 0.91169 0.75257 11.00000 0.02158 0.02175 0.02553 = 0.01325 0.00980 0.01081 AFIX 43 H13 2 0.26858 0.86487 0.73811 11.00000 -1.20000 AFIX 0 C14 1 0.42533 0.98955 0.85853 11.00000 0.03055 0.02912 0.02363 = 0.01390 0.01119 0.01456 AFIX 43 H14 2 0.40042 0.99559 0.91558 11.00000 -1.20000 AFIX 0 C15 1 0.53917 1.05779 0.88080 11.00000 0.03158 0.02132 0.02512 = 0.00714 0.00314 0.00714 AFIX 43 H15 2 0.59218 1.11134 0.95274 11.00000 -1.20000 AFIX 0 C16 1 0.57578 1.04757 0.79708 11.00000 0.02186 0.02204 0.03265 = 0.00886 0.00576 0.00237 AFIX 43 H16 2 0.65439 1.09347 0.81216 11.00000 -1.20000 AFIX 0 C17 1 0.49795 0.97081 0.69209 11.00000 0.02009 0.01962 0.02869 = 0.01096 0.01043 0.00599 AFIX 43 H17 2 0.52371 0.96450 0.63555 11.00000 -1.20000 AFIX 0 C18 1 0.22924 0.88071 0.45395 11.00000 0.01997 0.01913 0.02284 = 0.01202 0.01222 0.00974 C19 1 0.30599 0.98359 0.46489 11.00000 0.02427 0.02011 0.02836 = 0.01259 0.01425 0.00821 AFIX 43 H19 2 0.38752 1.01516 0.51479 11.00000 -1.20000 AFIX 0 C20 1 0.26338 1.03993 0.40295 11.00000 0.03695 0.02273 0.03583 = 0.01900 0.02150 0.01330 AFIX 43 H20 2 0.31621 1.10928 0.41018 11.00000 -1.20000 AFIX 0 C21 1 0.14494 0.99553 0.33123 11.00000 0.04025 0.03944 0.04406 = 0.03180 0.02171 0.02355 AFIX 43 H21 2 0.11611 1.03456 0.28965 11.00000 -1.20000 AFIX 0 C22 1 0.06757 0.89333 0.31980 11.00000 0.02433 0.05253 0.04776 = 0.03571 0.01163 0.01576 AFIX 43 H22 2 -0.01393 0.86224 0.26993 11.00000 -1.20000 AFIX 0 C23 1 0.10981 0.83682 0.38154 11.00000 0.01993 0.03161 0.03565 = 0.02192 0.01056 0.00690 AFIX 43 H23 2 0.05658 0.76761 0.37416 11.00000 -1.20000 AFIX 0 C24 1 0.42623 0.57138 0.80973 11.00000 0.01590 0.02521 0.02092 = 0.00973 0.00702 0.00806 C25 1 0.52074 0.53758 0.83574 11.00000 0.02290 0.02822 0.03468 = 0.01027 0.00764 0.01438 AFIX 43 H25 2 0.50696 0.46511 0.83665 11.00000 -1.20000 AFIX 0 C26 1 0.63456 0.60933 0.86023 11.00000 0.02174 0.04353 0.04967 = 0.01301 0.01054 0.01659 AFIX 43 H26 2 0.69817 0.58550 0.87745 11.00000 -1.20000 AFIX 0 C27 1 0.65614 0.71546 0.85977 11.00000 0.01996 0.04653 0.05272 = 0.02177 0.01502 0.00722 AFIX 43 H27 2 0.73423 0.76424 0.87653 11.00000 -1.20000 AFIX 0 C28 1 0.56305 0.75021 0.83470 11.00000 0.02621 0.03947 0.06297 = 0.03220 0.01673 0.00971 AFIX 43 H28 2 0.57756 0.82331 0.83529 11.00000 -1.20000 AFIX 0 C29 1 0.44862 0.67794 0.80873 11.00000 0.02164 0.03505 0.04965 = 0.02778 0.01502 0.01273 AFIX 43 H29 2 0.38495 0.70150 0.79007 11.00000 -1.20000 AFIX 0 C30 1 0.26705 0.34177 0.75156 11.00000 0.02083 0.02036 0.02363 = 0.01151 0.01003 0.01179 C31 1 0.31812 0.31376 0.83814 11.00000 0.03517 0.02604 0.02733 = 0.01335 0.00711 0.01633 AFIX 43 H31 2 0.36042 0.36995 0.91027 11.00000 -1.20000 AFIX 0 C32 1 0.30727 0.20433 0.81915 11.00000 0.04380 0.03292 0.04029 = 0.02227 0.01204 0.02484 AFIX 43 H32 2 0.34253 0.18601 0.87836 11.00000 -1.20000 AFIX 0 C33 1 0.24526 0.12136 0.71429 11.00000 0.03762 0.02488 0.04653 = 0.01830 0.01788 0.02038 AFIX 43 H33 2 0.23824 0.04653 0.70182 11.00000 -1.20000 AFIX 0 C34 1 0.19367 0.14768 0.62789 11.00000 0.03039 0.02187 0.03352 = 0.00874 0.01525 0.01325 AFIX 43 H34 2 0.15059 0.09090 0.55608 11.00000 -1.20000 AFIX 0 C35 1 0.20507 0.25749 0.64650 11.00000 0.02133 0.02021 0.02381 = 0.00933 0.00981 0.00967 AFIX 43 H35 2 0.17019 0.27542 0.58688 11.00000 -1.20000 AFIX 0 C36 1 0.25498 0.52324 0.89861 11.00000 0.02260 0.02495 0.01948 = 0.01195 0.00912 0.01538 C37 1 0.15074 0.45688 0.89883 11.00000 0.02461 0.03930 0.03190 = 0.01570 0.01428 0.01550 AFIX 43 H37 2 0.09432 0.39135 0.83585 11.00000 -1.20000 AFIX 0 C38 1 0.12950 0.48647 0.99073 11.00000 0.04303 0.06238 0.04908 = 0.03478 0.03504 0.03264 AFIX 43 H38 2 0.05921 0.44035 0.99095 11.00000 -1.20000 AFIX 0 C39 1 0.20988 0.58253 1.08190 11.00000 0.07591 0.05851 0.03600 = 0.03067 0.03934 0.04899 AFIX 43 H39 2 0.19476 0.60304 1.14455 11.00000 -1.20000 AFIX 0 C40 1 0.31199 0.64839 1.08151 11.00000 0.06831 0.03404 0.02191 = 0.01009 0.01683 0.02740 AFIX 43 H40 2 0.36712 0.71478 1.14415 11.00000 -1.20000 AFIX 0 C41 1 0.33556 0.61917 0.99088 11.00000 0.03638 0.02402 0.02148 = 0.00941 0.01047 0.01243 AFIX 43 H41 2 0.40697 0.66491 0.99203 11.00000 -1.20000 AFIX 0 HKLF 4 END ; _cod_data_source_file tx2041sup1.cif _cod_data_source_block 2 _cod_original_cell_volume 2060.09(12) _cod_database_code 2243920 _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. ; _shelx_estimated_absorpt_t_min 0.467 _shelx_estimated_absorpt_t_max 0.539 _shelx_hkl_file ; -1 0 0 1758.52 68.89 -2 0 0 450.55 19.70 -2 0 0 456.85 19.90 -2 0 0 503.55 20.70 -2 0 0 460.95 20.20 -2 0 0 471.65 19.50 -2 0 0 494.25 20.10 -2 0 0 522.35 20.70 -2 0 0 482.95 20.20 -2 0 0 471.55 19.50 -2 0 0 489.05 19.80 -2 0 0 465.55 19.90 -2 0 0 460.25 20.10 -2 0 0 472.95 20.50 2 0 0 495.55 20.30 2 0 0 491.85 20.60 2 0 0 459.85 20.00 2 0 0 473.55 19.40 2 0 0 497.95 20.20 2 0 0 470.85 20.10 2 0 0 483.65 20.70 2 0 0 483.25 20.00 2 0 0 469.05 19.90 2 0 0 452.25 19.30 2 0 0 467.85 19.60 -3 0 0 381.06 16.60 -3 0 0 381.06 17.20 -3 0 0 367.76 17.00 -3 0 0 343.57 15.60 -3 0 0 396.26 16.30 -3 0 0 359.76 16.80 -3 0 0 343.67 16.20 -3 0 0 356.46 15.90 -3 0 0 366.16 16.60 -3 0 0 341.27 16.90 -3 0 0 349.87 16.80 -3 0 0 357.76 15.60 3 0 0 361.96 16.50 3 0 0 377.06 17.20 3 0 0 361.16 16.20 3 0 0 376.96 16.60 3 0 0 346.97 16.00 3 0 0 334.07 15.70 3 0 0 384.36 17.50 3 0 0 362.16 16.10 3 0 0 388.86 17.30 3 0 0 365.36 15.50 3 0 0 358.46 16.30 3 0 0 387.26 16.20 3 0 0 369.86 17.00 -4 0 0 642.04 27.60 -4 0 0 617.14 27.40 -4 0 0 665.03 27.10 -4 0 0 611.64 27.80 -4 0 0 626.24 28.30 -4 0 0 628.84 28.70 -4 0 0 622.44 27.90 -4 0 0 669.13 29.00 -4 0 0 661.03 28.50 -4 0 0 620.94 28.20 -4 0 0 614.34 28.40 -4 0 0 628.24 27.10 -4 0 0 652.63 29.20 -4 0 0 681.53 29.30 4 0 0 650.33 27.80 4 0 0 647.34 27.90 4 0 0 655.33 28.90 4 0 0 681.13 28.40 4 0 0 730.33 30.00 4 0 0 646.34 27.70 4 0 0 661.53 29.60 4 0 0 612.04 26.70 4 0 0 605.74 27.10 4 0 0 616.44 28.00 4 0 0 650.63 27.60 4 0 0 630.24 27.50 4 0 0 671.33 29.20 -5 0 0 1014.60 41.70 -5 0 0 1055.19 44.30 -5 0 0 948.61 42.50 -5 0 0 997.10 43.90 -5 0 0 1000.60 42.80 -5 0 0 973.60 43.00 -5 0 0 1026.50 43.40 -5 0 0 1045.30 43.50 -5 0 0 963.00 43.50 -5 0 0 994.20 43.60 -5 0 0 1075.89 44.60 -5 0 0 986.60 42.10 -5 0 0 1008.60 40.30 5 0 0 938.71 41.50 5 0 0 1069.79 44.40 5 0 0 969.40 41.10 5 0 0 964.20 42.10 5 0 0 1011.50 42.20 5 0 0 953.20 42.70 5 0 0 1010.80 42.50 5 0 0 1059.79 44.10 5 0 0 1010.80 43.00 5 0 0 1013.30 44.80 5 0 0 953.70 42.10 5 0 0 1039.70 44.30 5 0 0 1037.30 42.70 -6 0 0 24.80 5.10 -6 0 0 26.60 5.20 -6 0 0 16.30 4.50 -6 0 0 25.30 4.70 -6 0 0 23.00 3.50 -6 0 0 21.60 2.60 -6 0 0 19.60 4.50 -6 0 0 31.10 3.90 -6 0 0 18.80 4.60 -6 0 0 29.40 5.00 -6 0 0 24.90 4.80 -6 0 0 28.10 5.20 -6 0 0 17.20 3.40 -6 0 0 24.60 4.80 6 0 0 24.70 3.70 6 0 0 15.90 5.10 6 0 0 29.90 5.00 6 0 0 30.80 4.90 6 0 0 22.20 4.20 6 0 0 17.10 4.20 6 0 0 13.90 3.70 6 0 0 20.10 4.10 6 0 0 26.50 4.20 6 0 0 22.20 3.90 6 0 0 23.70 4.10 6 0 0 21.00 5.10 -7 0 0 1110.19 51.19 -7 0 0 1136.89 50.59 -7 0 0 1174.78 50.69 -7 0 0 1188.78 52.49 -7 0 0 1187.28 53.19 -7 0 0 1078.89 51.49 -7 0 0 1214.58 52.69 -7 0 0 1169.78 49.00 -7 0 0 1143.39 48.70 -7 0 0 1183.78 51.39 -7 0 0 1169.38 51.29 -7 0 0 1169.38 49.70 -7 0 0 1156.88 51.99 -7 0 0 1221.68 47.20 7 0 0 1143.89 52.49 7 0 0 1219.78 51.09 7 0 0 1174.98 49.80 7 0 0 1097.59 49.50 7 0 0 1251.67 53.19 7 0 0 1138.49 53.49 7 0 0 1185.88 52.19 7 0 0 1128.99 49.70 -8 0 0 518.25 26.00 -8 0 0 474.65 26.10 -8 0 0 517.05 25.60 -8 0 0 525.35 27.70 -8 0 0 509.15 26.50 -8 0 0 480.85 26.40 -8 0 0 481.85 23.20 -8 0 0 520.65 27.90 -8 0 0 496.35 26.10 -8 0 0 506.55 24.50 -8 0 0 486.85 26.90 -8 0 0 508.15 23.60 -8 0 0 491.75 21.50 8 0 0 498.45 26.20 8 0 0 447.96 30.10 8 0 0 514.35 27.50 8 0 0 532.85 27.90 8 0 0 460.55 23.20 -9 0 0 40.00 8.50 -9 0 0 30.20 6.30 -9 0 0 21.10 5.90 -9 0 0 26.80 4.20 -9 0 0 27.00 12.70 -9 0 0 36.30 5.80 -9 0 0 27.00 7.00 -9 0 0 30.60 7.90 -9 0 0 20.00 6.70 -9 0 0 22.60 4.90 -9 0 0 31.80 7.10 -9 0 0 20.80 6.40 -9 0 0 10.50 6.10 9 0 0 16.70 8.70 9 0 0 18.70 5.10 9 0 0 23.30 7.20 -10 0 0 439.56 21.60 -10 0 0 441.16 26.60 -10 0 0 429.96 26.60 -10 0 0 450.45 27.30 -10 0 0 421.76 25.10 -10 0 0 416.76 18.90 -10 0 0 438.76 26.10 -10 0 0 413.16 25.20 -10 0 0 444.16 24.80 -10 0 0 433.16 23.30 -10 0 0 423.16 20.30 -10 0 0 456.55 21.50 -10 0 0 438.96 27.30 -10 0 0 395.46 24.50 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728.73 34.10 7 -3 0 751.82 31.90 7 -3 0 739.53 33.50 7 -3 0 807.62 36.20 7 -3 0 778.82 35.20 -7 3 0 726.63 34.00 -7 3 0 764.32 34.60 -7 3 0 754.22 31.70 -7 3 0 753.32 33.60 -7 3 0 788.02 34.20 -7 3 0 717.23 33.90 -7 3 0 748.63 34.80 -7 3 0 773.22 32.20 -7 3 0 746.03 34.70 -7 3 0 731.33 35.20 -7 3 0 764.92 30.40 -7 3 0 755.52 32.70 -7 3 0 821.12 35.30 -7 3 0 784.32 31.90 -7 3 0 728.03 33.30 6 -3 0 2178.18 89.29 6 -3 0 2102.29 87.79 6 -3 0 2160.08 89.39 6 -3 0 2073.89 88.49 6 -3 0 2162.78 87.09 6 -3 0 2133.79 86.59 6 -3 0 2181.98 88.39 6 -3 0 2202.28 88.89 6 -3 0 2155.68 86.49 6 -3 0 2168.28 87.79 6 -3 0 2154.28 88.89 6 -3 0 2196.68 87.79 -6 3 0 2224.48 88.79 -6 3 0 2212.68 86.69 -6 3 0 2045.20 87.99 -6 3 0 2167.98 87.79 -6 3 0 2221.18 87.49 -6 3 0 2224.68 87.19 -6 3 0 2192.18 84.99 -6 3 0 2155.18 86.09 -6 3 0 2169.58 88.39 -6 3 0 2151.08 88.59 -6 3 0 2105.79 89.39 -6 3 0 2179.78 88.19 -6 3 0 2224.78 87.79 -6 3 0 2229.88 88.89 5 -3 0 1997.50 80.69 5 -3 0 1971.80 78.39 5 -3 0 1947.91 81.79 5 -3 0 1973.60 81.39 5 -3 0 2008.00 80.99 5 -3 0 1999.00 80.69 5 -3 0 1992.20 79.69 5 -3 0 1961.40 81.09 5 -3 0 2023.40 81.29 5 -3 0 2013.30 79.19 5 -3 0 2020.00 80.19 5 -3 0 2006.90 78.39 5 -3 0 1968.70 79.59 5 -3 0 2022.30 81.19 5 -3 0 1906.71 78.19 5 -3 0 1986.30 80.09 -5 3 0 2041.10 80.59 -5 3 0 1999.90 80.09 -5 3 0 1910.21 80.49 -5 3 0 2133.29 81.39 -5 3 0 2010.60 80.69 -5 3 0 2031.00 80.69 -5 3 0 2058.79 79.19 -5 3 0 1953.50 81.99 -5 3 0 2015.70 78.39 -5 3 0 1962.60 81.19 -5 3 0 2038.20 80.89 -5 3 0 1998.90 80.99 -5 3 0 1989.40 81.09 -5 3 0 2037.40 81.09 4 -3 0 481.15 23.80 4 -3 0 526.35 23.10 4 -3 0 529.55 21.60 4 -3 0 577.84 22.70 4 -3 0 520.95 21.60 4 -3 0 544.65 23.50 4 -3 0 538.25 23.30 4 -3 0 523.85 22.50 4 -3 0 540.25 22.80 4 -3 0 495.55 23.40 4 -3 0 536.45 22.10 4 -3 0 518.95 21.90 4 -3 0 541.35 22.60 4 -3 0 562.64 23.30 4 -3 0 553.34 23.20 4 -3 0 520.85 23.10 -4 3 0 518.65 22.80 -4 3 0 527.75 22.00 -4 3 0 521.85 23.40 -4 3 0 525.25 22.80 -4 3 0 543.85 23.20 -4 3 0 563.94 23.30 -4 3 0 526.95 23.00 -4 3 0 504.75 22.60 -4 3 0 518.45 23.20 -4 3 0 537.85 23.40 -4 3 0 532.55 23.10 3 -3 0 29.80 2.50 3 -3 0 33.60 3.30 3 -3 0 31.30 3.00 3 -3 0 31.00 3.20 3 -3 0 33.00 2.30 3 -3 0 33.10 2.60 3 -3 0 33.60 2.40 3 -3 0 34.20 3.10 3 -3 0 31.40 3.00 3 -3 0 30.20 2.80 3 -3 0 33.40 3.00 -3 3 0 35.70 3.10 -3 3 0 21.20 2.90 -3 3 0 38.60 3.00 -3 3 0 26.60 2.10 -3 3 0 26.80 2.40 -3 3 0 30.50 2.90 -3 3 0 28.30 2.20 2 -3 0 914.31 36.70 2 -3 0 864.21 37.00 2 -3 0 893.51 35.50 2 -3 0 909.81 36.80 2 -3 0 897.81 35.50 2 -3 0 894.71 36.70 -2 3 0 916.21 36.70 -2 3 0 895.91 35.20 -2 3 0 907.01 36.80 -2 3 0 841.22 35.10 1 -3 0 756.92 30.70 1 -3 0 743.63 29.70 1 -3 0 804.52 30.20 1 -3 0 698.73 30.50 1 -3 0 729.33 29.70 1 -3 0 748.43 30.10 1 -3 0 733.93 30.30 -1 3 0 721.43 30.60 -1 3 0 709.23 29.50 -1 3 0 750.52 29.40 -1 3 0 753.82 30.10 -1 3 0 720.43 29.60 -1 3 0 735.63 30.70 -1 3 0 746.83 29.30 0 -3 0 23.20 2.30 0 -3 0 25.50 2.40 0 -3 0 33.10 2.90 0 -3 0 25.50 2.10 0 -3 0 27.70 2.30 0 -3 0 28.30 2.50 0 -3 0 29.70 2.50 0 -3 0 27.90 2.10 0 3 0 27.00 2.40 0 3 0 26.10 2.40 0 3 0 22.70 2.10 0 3 0 30.70 3.00 0 3 0 30.00 2.10 0 3 0 27.60 2.50 0 3 0 27.00 2.50 0 3 0 26.50 2.50 0 3 0 28.60 2.60 -1 -3 0 291.67 14.30 -1 -3 0 320.77 14.70 -1 -3 0 328.37 14.50 -1 -3 0 318.27 14.70 -1 -3 0 302.37 14.20 -1 -3 0 328.47 14.70 -1 -3 0 292.97 13.80 -1 -3 0 279.37 12.90 1 3 0 296.07 13.80 1 3 0 287.57 13.70 1 3 0 304.77 14.60 1 3 0 318.37 13.00 1 3 0 311.57 13.60 1 3 0 322.27 14.70 1 3 0 307.87 14.60 -2 -3 0 280.67 14.40 -2 -3 0 269.07 13.40 -2 -3 0 270.37 12.10 -2 -3 0 263.27 13.80 -2 -3 0 259.97 13.60 -2 -3 0 294.47 14.60 -2 -3 0 273.37 13.70 -2 -3 0 300.27 14.60 -2 -3 0 285.97 14.20 2 3 0 267.07 13.00 2 3 0 284.67 14.40 2 3 0 290.07 13.10 2 3 0 279.27 13.90 2 3 0 291.47 14.60 2 3 0 264.17 14.20 2 3 0 285.87 12.60 2 3 0 280.27 14.50 2 3 0 280.27 13.30 2 3 0 288.67 13.90 -3 -3 0 178.58 11.30 -3 -3 0 167.88 10.30 -3 -3 0 170.18 10.30 -3 -3 0 164.88 10.10 -3 -3 0 191.78 11.10 -3 -3 0 186.68 8.70 -3 -3 0 170.58 10.50 -3 -3 0 181.88 10.10 -3 -3 0 171.58 10.30 -3 -3 0 178.08 11.30 3 3 0 200.28 8.80 3 3 0 167.88 9.60 3 3 0 158.28 10.30 3 3 0 188.38 11.20 3 3 0 188.28 10.10 3 3 0 173.88 11.30 3 3 0 175.28 10.20 3 3 0 182.38 11.40 3 3 0 164.98 10.90 -4 -3 0 1711.93 70.49 -4 -3 0 1750.02 72.49 -4 -3 0 1674.93 69.69 -4 -3 0 1639.04 70.89 -4 -3 0 1620.44 70.69 -4 -3 0 1855.21 72.59 -4 -3 0 1643.44 70.69 -4 -3 0 1629.04 71.19 -4 -3 0 1671.03 70.19 -4 -3 0 1656.53 70.79 -4 -3 0 1633.74 71.69 -4 -3 0 1645.04 68.49 -4 -3 0 1735.73 71.79 4 3 0 1692.33 70.39 4 3 0 1707.43 72.19 4 3 0 1699.23 72.39 4 3 0 1788.72 72.49 4 3 0 1614.14 70.49 4 3 0 1885.41 68.79 4 3 0 1827.12 70.19 -5 -3 0 1987.40 87.69 -5 -3 0 2147.79 87.99 -5 -3 0 2066.59 87.99 -5 -3 0 2169.18 89.79 -5 -3 0 2174.08 88.99 -5 -3 0 2168.98 85.19 -5 -3 0 1956.20 88.49 -5 -3 0 2038.80 87.59 -5 -3 0 2105.79 86.49 -5 -3 0 2083.69 86.59 -5 -3 0 2106.09 87.09 -5 -3 0 2083.39 87.29 -5 -3 0 1964.70 88.19 -5 -3 0 2232.58 89.69 5 3 0 2258.77 88.79 5 3 0 2132.19 89.39 5 3 0 2220.78 89.59 5 3 0 2283.57 85.39 5 3 0 1984.70 89.39 5 3 0 2187.98 89.69 -6 -3 0 1499.45 65.09 -6 -3 0 1578.04 67.19 -6 -3 0 1535.55 66.19 -6 -3 0 1527.35 63.69 -6 -3 0 1502.75 61.99 -6 -3 0 1382.46 64.79 -6 -3 0 1488.15 64.39 -6 -3 0 1480.85 65.89 -6 -3 0 1459.75 64.99 -6 -3 0 1547.25 66.79 -6 -3 0 1397.46 65.69 -6 -3 0 1392.56 64.99 -6 -3 0 1573.54 63.69 -6 -3 0 1576.24 64.49 6 3 0 1563.94 66.89 6 3 0 1450.35 66.99 6 3 0 1554.84 63.79 6 3 0 1451.75 66.39 6 3 0 1642.14 62.39 6 3 0 1490.25 66.89 -7 -3 0 1771.52 70.79 -7 -3 0 1616.24 71.99 -7 -3 0 1654.83 72.19 -7 -3 0 1464.25 75.39 -7 -3 0 1672.73 73.39 -7 -3 0 1718.13 73.09 -7 -3 0 1601.14 71.19 -7 -3 0 1689.13 74.29 -7 -3 0 1688.83 70.59 -7 -3 0 1761.32 71.89 -7 -3 0 1591.44 72.99 -7 -3 0 1652.13 72.39 7 3 0 1753.02 74.49 7 3 0 1666.03 74.09 7 3 0 1721.13 70.69 7 3 0 1616.54 73.69 7 3 0 1625.64 74.69 -8 -3 0 1170.48 53.29 -8 -3 0 1101.99 51.89 -8 -3 0 1221.08 54.09 -8 -3 0 1119.49 53.49 -8 -3 0 1097.99 53.79 -8 -3 0 1122.29 52.99 -8 -3 0 1155.78 53.59 -8 -3 0 1086.79 53.89 -8 -3 0 1139.89 55.09 -8 -3 0 1204.78 52.29 -8 -3 0 1216.18 51.59 8 3 0 1172.38 49.40 8 3 0 1128.79 54.89 8 3 0 1109.19 55.89 -9 -3 0 15.80 7.90 -9 -3 0 8.80 5.90 -9 -3 0 13.00 4.60 -9 -3 0 11.80 7.20 -9 -3 0 15.50 6.30 -9 -3 0 10.90 7.80 -9 -3 0 19.90 7.70 -9 -3 0 23.20 8.40 -9 -3 0 -1.10 6.90 -9 -3 0 26.60 8.00 -9 -3 0 15.00 7.60 -9 -3 0 15.40 7.30 9 3 0 8.90 5.60 9 3 0 16.30 8.50 -10 -3 0 49.50 11.00 -10 -3 0 49.70 9.50 -10 -3 0 45.80 10.50 -10 -3 0 44.60 10.70 -10 -3 0 48.70 10.50 -10 -3 0 41.30 10.90 -10 -3 0 57.99 12.70 -10 -3 0 58.19 7.50 -10 -3 0 31.30 8.60 -10 -3 0 45.30 9.30 10 3 0 56.29 12.70 10 3 0 39.40 9.00 -11 -3 0 63.49 11.00 -11 -3 0 84.89 11.90 -11 -3 0 60.19 11.20 -11 -3 0 82.59 13.40 -11 -3 0 84.29 14.90 -11 -3 0 77.09 14.60 -11 -3 0 75.59 9.20 -11 -3 0 89.09 14.20 -11 -3 0 77.49 15.40 -11 -3 0 104.79 16.30 -11 -3 0 46.80 13.00 -11 -3 0 63.49 14.70 11 3 0 65.79 15.10 11 3 0 42.10 10.30 -12 -3 0 24.00 10.30 -12 -3 0 20.20 13.50 -12 -3 0 35.30 10.50 -12 -3 0 15.70 11.90 -12 -3 0 10.70 10.70 -12 -3 0 4.80 11.80 -12 -3 0 26.40 13.10 -12 -3 0 -2.40 12.60 -12 -3 0 21.00 12.40 -12 -3 0 24.50 8.10 -12 -3 0 25.10 11.40 -12 -3 0 28.90 10.00 12 3 0 19.20 9.70 12 3 0 24.40 8.90 -13 -3 0 114.99 15.40 -13 -3 0 72.49 17.60 -13 -3 0 107.89 18.70 -13 -3 0 109.39 15.10 -13 -3 0 93.19 18.10 -13 -3 0 127.29 17.10 -13 -3 0 92.89 15.30 -13 -3 0 98.59 21.00 -13 -3 0 100.89 19.60 -13 -3 0 100.49 19.40 -13 -3 0 99.09 19.00 13 3 0 78.79 15.10 13 3 0 83.09 15.50 13 3 0 114.69 16.60 -14 -3 0 70.09 19.20 -14 -3 0 77.49 20.80 -14 -3 0 54.49 17.20 -14 -3 0 76.59 16.40 -14 -3 0 67.29 21.30 -14 -3 0 75.89 19.40 14 3 0 107.59 18.40 14 3 0 53.99 16.10 14 3 0 105.89 17.20 16 -4 0 116.29 18.50 -16 4 0 122.19 14.50 -16 4 0 113.69 16.40 -16 4 0 129.79 16.60 -16 4 0 123.59 20.10 -16 4 0 111.19 16.40 15 -4 0 755.42 46.40 -15 4 0 791.12 43.00 -15 4 0 788.02 41.10 -15 4 0 783.42 38.10 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15.60 -11 4 0 172.38 13.60 -11 4 0 206.68 14.00 -11 4 0 193.08 16.00 -11 4 0 160.88 12.00 -11 4 0 166.58 10.90 -11 4 0 166.78 13.70 -11 4 0 164.98 14.70 -11 4 0 149.69 15.40 -11 4 0 174.88 11.90 -11 4 0 168.48 14.90 10 -4 0 599.84 34.30 10 -4 0 592.24 28.40 10 -4 0 652.33 33.30 10 -4 0 652.13 34.00 10 -4 0 636.94 31.80 -10 4 0 648.64 31.30 -10 4 0 682.93 30.40 -10 4 0 663.93 31.50 -10 4 0 664.83 33.00 -10 4 0 654.53 32.00 -10 4 0 677.93 32.80 -10 4 0 656.43 28.80 -10 4 0 650.73 33.80 -10 4 0 657.83 33.30 -10 4 0 676.63 33.80 -10 4 0 619.74 33.20 -10 4 0 649.64 29.00 9 -4 0 971.60 43.10 9 -4 0 945.31 47.80 9 -4 0 993.10 46.90 9 -4 0 1014.70 43.70 9 -4 0 1003.10 44.60 9 -4 0 1077.69 48.90 9 -4 0 1095.89 48.20 -9 4 0 1098.29 47.40 -9 4 0 1054.39 43.00 -9 4 0 1014.80 46.10 -9 4 0 1004.80 47.10 -9 4 0 998.90 47.80 -9 4 0 1006.50 45.40 -9 4 0 1035.70 46.50 -9 4 0 1080.99 47.40 -9 4 0 1044.10 47.40 -9 4 0 1048.80 43.60 -9 4 0 1030.30 44.40 -9 4 0 1061.69 45.80 8 -4 0 277.57 15.10 8 -4 0 351.46 20.70 8 -4 0 302.77 16.90 8 -4 0 317.37 18.80 8 -4 0 317.47 17.50 8 -4 0 312.87 15.60 8 -4 0 314.17 17.80 -8 4 0 317.87 17.90 -8 4 0 329.97 18.20 -8 4 0 322.07 17.00 -8 4 0 297.37 16.80 -8 4 0 340.87 17.80 -8 4 0 316.97 16.10 -8 4 0 319.07 14.80 -8 4 0 316.17 17.20 -8 4 0 313.67 15.50 7 -4 0 62.49 6.00 7 -4 0 94.39 8.30 7 -4 0 74.59 7.10 7 -4 0 72.19 6.80 7 -4 0 65.19 5.50 7 -4 0 74.09 7.70 7 -4 0 74.69 7.40 7 -4 0 75.89 7.00 7 -4 0 68.99 3.70 7 -4 0 76.59 7.70 7 -4 0 70.89 5.70 7 -4 0 68.19 6.60 -7 4 0 58.99 6.20 -7 4 0 62.69 6.90 -7 4 0 71.99 6.70 -7 4 0 76.49 7.40 -7 4 0 63.99 6.10 -7 4 0 68.49 6.80 -7 4 0 70.59 6.70 -7 4 0 83.79 7.10 -7 4 0 77.09 6.20 -7 4 0 66.29 4.90 -7 4 0 69.49 6.30 6 -4 0 222.38 11.20 6 -4 0 209.48 9.50 6 -4 0 213.58 11.10 6 -4 0 201.98 12.60 6 -4 0 209.28 12.70 6 -4 0 208.08 12.10 6 -4 0 214.48 11.10 6 -4 0 217.38 13.70 6 -4 0 218.18 12.30 6 -4 0 218.98 11.80 6 -4 0 233.18 12.30 6 -4 0 241.68 12.50 6 -4 0 218.98 11.60 6 -4 0 217.68 10.40 6 -4 0 220.18 10.90 6 -4 0 213.98 9.60 6 -4 0 203.28 13.10 -6 4 0 199.18 12.90 -6 4 0 212.48 11.90 -6 4 0 210.88 12.00 -6 4 0 223.88 10.50 -6 4 0 211.08 12.30 -6 4 0 225.08 12.30 -6 4 0 218.08 12.00 -6 4 0 219.78 11.50 -6 4 0 246.18 12.80 -6 4 0 251.87 12.50 -6 4 0 224.88 12.30 -6 4 0 209.08 11.60 5 -4 0 579.74 24.70 5 -4 0 573.74 25.40 5 -4 0 554.74 23.80 5 -4 0 580.74 25.00 5 -4 0 547.45 23.40 5 -4 0 555.14 25.90 5 -4 0 557.64 25.30 5 -4 0 554.14 23.50 5 -4 0 551.64 25.00 5 -4 0 559.94 26.50 5 -4 0 615.84 23.60 5 -4 0 585.54 25.60 5 -4 0 599.34 23.30 5 -4 0 576.94 25.80 5 -4 0 534.75 25.00 5 -4 0 548.15 26.00 5 -4 0 570.34 24.60 -5 4 0 553.34 25.70 -5 4 0 550.34 26.50 -5 4 0 528.85 24.40 -5 4 0 585.34 25.60 -5 4 0 583.04 25.20 -5 4 0 568.94 25.40 -5 4 0 595.84 25.40 -5 4 0 576.24 25.00 -5 4 0 574.94 23.90 -5 4 0 591.84 25.00 4 -4 0 525.35 23.20 4 -4 0 549.25 24.20 4 -4 0 549.35 23.20 4 -4 0 530.15 23.00 4 -4 0 542.65 23.80 4 -4 0 550.84 25.00 4 -4 0 571.94 24.60 4 -4 0 528.45 24.20 4 -4 0 528.55 22.80 4 -4 0 552.34 24.20 4 -4 0 524.25 22.70 4 -4 0 561.14 24.30 4 -4 0 546.65 23.60 -4 4 0 557.44 24.40 -4 4 0 557.94 23.30 -4 4 0 571.94 23.00 -4 4 0 578.44 24.30 -4 4 0 564.34 23.10 -4 4 0 554.74 24.20 -4 4 0 500.55 22.70 3 -4 0 4476.65 178.78 3 -4 0 4302.37 178.48 3 -4 0 4493.65 176.48 3 -4 0 4426.76 177.98 3 -4 0 4384.46 176.48 3 -4 0 4712.63 178.48 3 -4 0 4622.44 178.18 -3 4 0 4677.73 178.08 -3 4 0 4617.44 178.28 -3 4 0 4335.47 175.98 -3 4 0 4656.13 176.08 2 -4 0 1888.61 74.69 2 -4 0 1793.62 72.89 2 -4 0 1924.11 74.99 2 -4 0 1983.40 74.19 2 -4 0 1822.42 74.49 2 -4 0 1820.42 74.49 2 -4 0 1858.81 74.99 2 -4 0 1824.82 72.99 2 -4 0 1960.80 74.09 -2 4 0 1844.32 72.59 -2 4 0 1771.72 72.59 -2 4 0 1787.12 74.79 1 -4 0 1656.03 70.39 1 -4 0 1795.02 69.79 1 -4 0 1727.83 69.89 1 -4 0 1765.82 69.59 1 -4 0 1761.42 69.99 1 -4 0 1787.82 71.69 1 -4 0 1748.82 69.69 -1 4 0 1799.82 69.39 -1 4 0 1821.42 69.49 -1 4 0 1770.12 70.59 -1 4 0 1668.33 69.49 -1 4 0 1687.03 70.69 -1 4 0 1759.52 69.99 -1 4 0 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91.89 7.90 7 -5 0 89.29 4.80 7 -5 0 88.89 6.70 7 -5 0 87.59 5.10 7 -5 0 78.99 5.40 7 -5 0 91.29 8.10 7 -5 0 81.59 7.00 7 -5 0 74.49 7.80 7 -5 0 83.79 4.80 7 -5 0 80.49 5.40 7 -5 0 94.09 7.80 7 -5 0 78.29 7.00 7 -5 0 95.89 6.80 7 -5 0 79.39 6.90 7 -5 0 88.79 8.30 -7 5 0 86.19 7.00 -7 5 0 91.59 7.40 -7 5 0 91.39 7.30 -7 5 0 83.89 8.20 -7 5 0 101.29 7.90 -7 5 0 88.79 7.30 -7 5 0 90.39 5.80 -7 5 0 91.19 7.30 -7 5 0 91.89 7.70 -7 5 0 83.99 7.40 6 -5 0 80.99 7.90 6 -5 0 96.19 8.40 6 -5 0 94.09 5.40 6 -5 0 89.69 6.80 6 -5 0 103.09 7.00 6 -5 0 94.29 8.40 6 -5 0 98.79 7.90 6 -5 0 100.19 6.80 6 -5 0 97.59 7.90 6 -5 0 93.59 7.60 6 -5 0 100.59 8.00 6 -5 0 104.79 5.50 6 -5 0 94.59 7.30 6 -5 0 93.49 6.80 -6 5 0 92.69 7.40 -6 5 0 91.59 7.10 -6 5 0 81.99 6.80 -6 5 0 99.59 7.40 -6 5 0 95.69 6.70 -6 5 0 98.09 6.80 -6 5 0 98.79 6.30 -6 5 0 96.79 7.00 5 -5 0 521.75 24.10 5 -5 0 487.65 21.80 5 -5 0 506.45 22.60 5 -5 0 507.85 23.70 5 -5 0 529.15 23.70 5 -5 0 534.95 23.80 5 -5 0 517.75 23.20 5 -5 0 498.65 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30.40 -11 -5 0 336.17 28.90 -11 -5 0 426.86 30.60 11 5 0 387.76 25.50 11 5 0 372.96 33.80 11 5 0 405.06 31.90 11 5 0 404.46 26.80 -12 -5 0 289.67 26.40 -12 -5 0 300.57 27.80 -12 -5 0 370.06 45.60 -12 -5 0 324.27 26.20 -12 -5 0 236.78 42.60 -12 -5 0 306.47 28.90 -12 -5 0 232.18 29.40 -12 -5 0 252.07 23.40 -12 -5 0 267.47 30.50 -12 -5 0 252.87 20.60 12 5 0 233.78 24.10 12 5 0 254.67 34.10 12 5 0 259.97 29.80 12 5 0 262.87 23.80 -13 -5 0 130.09 22.30 -13 -5 0 147.99 21.50 -13 -5 0 131.39 33.30 -13 -5 0 99.29 24.70 -13 -5 0 129.39 23.20 -13 -5 0 89.09 21.50 -13 -5 0 112.79 21.40 -13 -5 0 94.99 18.90 -13 -5 0 89.29 16.10 13 5 0 123.39 18.70 13 5 0 126.39 18.90 17 -6 0 141.89 20.70 -17 6 0 126.79 20.60 -17 6 0 134.99 22.10 16 -6 0 409.76 31.20 16 -6 0 431.46 36.40 -16 6 0 377.86 27.50 -16 6 0 401.16 28.30 -16 6 0 363.16 30.60 -16 6 0 417.76 30.50 -16 6 0 396.16 29.70 -16 6 0 417.46 28.30 15 -6 0 886.81 49.10 -15 6 0 874.51 44.10 -15 6 0 866.91 43.70 -15 6 0 841.72 45.40 -15 6 0 862.01 46.30 -15 6 0 812.62 47.30 -15 6 0 827.92 44.40 14 -6 0 1190.08 58.89 -14 6 0 1129.89 55.29 -14 6 0 1158.88 54.99 -14 6 0 1181.98 53.69 -14 6 0 1107.19 55.89 -14 6 0 1173.68 54.09 -14 6 0 1056.99 57.39 -14 6 0 1126.49 57.39 13 -6 0 225.58 14.70 13 -6 0 235.08 23.50 13 -6 0 273.37 21.10 13 -6 0 263.07 20.00 -13 6 0 258.47 14.60 -13 6 0 260.97 21.40 -13 6 0 271.77 21.40 -13 6 0 260.77 18.30 -13 6 0 256.07 27.10 -13 6 0 249.68 18.30 -13 6 0 242.98 20.00 -13 6 0 227.88 18.60 -13 6 0 258.47 21.30 12 -6 0 43.40 6.50 12 -6 0 35.30 8.40 12 -6 0 17.70 7.50 12 -6 0 32.60 7.50 12 -6 0 20.90 8.30 -12 6 0 37.70 8.90 -12 6 0 31.00 9.10 -12 6 0 33.20 8.20 -12 6 0 32.80 7.40 -12 6 0 34.70 8.80 -12 6 0 41.70 9.10 -12 6 0 17.20 4.90 -12 6 0 28.80 7.70 -12 6 0 31.20 9.00 -12 6 0 49.30 8.70 11 -6 0 11.00 5.40 11 -6 0 17.60 5.80 11 -6 0 17.40 5.30 11 -6 0 17.20 5.90 11 -6 0 14.20 6.50 -11 6 0 10.70 6.00 -11 6 0 17.40 6.30 -11 6 0 16.20 4.20 -11 6 0 21.30 6.20 -11 6 0 16.80 5.90 -11 6 0 24.00 6.80 -11 6 0 15.20 6.20 -11 6 0 17.90 6.30 -11 6 0 14.80 5.40 10 -6 0 54.39 6.70 10 -6 0 65.09 7.50 10 -6 0 61.49 8.10 10 -6 0 53.29 7.80 10 -6 0 72.89 8.50 -10 6 0 53.79 7.80 -10 6 0 50.99 5.70 -10 6 0 41.50 8.50 -10 6 0 54.89 8.00 -10 6 0 61.69 8.60 -10 6 0 46.60 7.50 -10 6 0 47.60 7.90 -10 6 0 55.29 8.90 -10 6 0 51.79 7.90 9 -6 0 306.67 17.70 9 -6 0 316.97 16.70 9 -6 0 353.66 16.00 9 -6 0 303.37 17.00 9 -6 0 327.77 14.20 9 -6 0 339.17 18.60 9 -6 0 324.97 18.90 -9 6 0 315.77 18.20 -9 6 0 340.57 19.10 -9 6 0 336.07 18.50 -9 6 0 336.37 18.90 -9 6 0 326.27 18.80 -9 6 0 323.67 18.70 -9 6 0 327.27 15.50 -9 6 0 324.97 18.40 8 -6 0 958.40 43.70 8 -6 0 988.50 42.30 8 -6 0 963.20 39.90 8 -6 0 970.50 42.90 8 -6 0 996.90 40.30 8 -6 0 983.40 43.80 8 -6 0 979.00 40.90 8 -6 0 999.10 44.60 8 -6 0 934.21 39.90 -8 6 0 1018.10 43.70 -8 6 0 1051.09 44.00 -8 6 0 935.71 43.30 -8 6 0 1050.19 44.40 -8 6 0 1005.20 44.60 -8 6 0 1005.70 43.20 -8 6 0 984.70 43.80 7 -6 0 1980.60 80.29 7 -6 0 1967.50 80.29 7 -6 0 1988.00 80.69 7 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1688.83 67.09 -5 6 0 1708.73 67.89 4 -6 0 2741.73 110.29 4 -6 0 2771.82 110.39 4 -6 0 2746.23 113.29 4 -6 0 2775.22 113.89 4 -6 0 2858.71 114.59 -4 6 0 2940.61 109.79 3 -6 0 3612.34 149.19 3 -6 0 3996.50 150.98 3 -6 0 3755.22 152.38 3 -6 0 3616.24 149.39 3 -6 0 4116.09 151.18 3 -6 0 3739.23 151.68 3 -6 0 3852.61 152.38 3 -6 0 3817.92 151.98 3 -6 0 3775.12 151.68 -3 6 0 3848.91 148.79 2 -6 0 2770.02 109.29 2 -6 0 2914.11 109.29 2 -6 0 2730.53 108.39 2 -6 0 2658.03 110.19 2 -6 0 2799.52 110.69 2 -6 0 2846.72 109.89 2 -6 0 2765.12 108.69 -2 6 0 2769.72 108.39 -2 6 0 2669.93 107.99 -2 6 0 2598.14 108.09 -2 6 0 2744.23 108.29 -2 6 0 2680.83 110.39 1 -6 0 1045.40 43.20 1 -6 0 1089.49 44.20 1 -6 0 1096.39 43.20 1 -6 0 1019.90 42.80 1 -6 0 1053.29 43.10 1 -6 0 1047.00 44.20 1 -6 0 1034.10 43.30 -1 6 0 1060.89 43.30 -1 6 0 967.80 45.80 -1 6 0 1034.90 44.10 -1 6 0 993.40 43.00 -1 6 0 984.90 43.20 -1 6 0 1065.79 43.20 -1 6 0 1018.20 42.80 -1 6 0 1077.59 43.10 0 -6 0 109.29 7.60 0 -6 0 126.99 7.40 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1577.64 64.89 -3 -6 0 1520.85 69.49 -3 -6 0 1554.44 67.59 3 6 0 1644.04 67.69 3 6 0 1620.04 69.59 3 6 0 1566.74 69.99 3 6 0 1762.82 73.29 3 6 0 1585.54 66.69 3 6 0 1633.84 64.89 -4 -6 0 754.02 35.30 -4 -6 0 730.63 35.90 -4 -6 0 788.12 40.20 -4 -6 0 786.82 36.70 -4 -6 0 757.42 41.90 -4 -6 0 771.52 36.80 -4 -6 0 778.32 36.40 -4 -6 0 784.32 36.50 4 6 0 763.22 32.10 4 6 0 804.12 37.70 4 6 0 786.62 34.60 4 6 0 773.12 35.30 4 6 0 754.62 34.60 4 6 0 770.42 38.20 -5 -6 0 1509.15 65.79 -5 -6 0 1381.06 66.79 -5 -6 0 1492.25 66.49 -5 -6 0 1555.44 64.59 -5 -6 0 1532.25 60.99 -5 -6 0 1553.64 66.29 -5 -6 0 1489.95 66.19 -5 -6 0 1532.85 65.19 -5 -6 0 1517.95 66.19 -5 -6 0 1568.84 68.09 -5 -6 0 1450.75 64.39 -5 -6 0 1466.65 65.79 5 6 0 1503.75 66.29 5 6 0 1421.86 67.59 5 6 0 1512.95 68.29 5 6 0 1509.45 63.89 5 6 0 1493.95 60.79 5 6 0 1587.24 67.69 -6 -6 0 296.97 19.60 -6 -6 0 292.17 18.30 -6 -6 0 290.17 19.50 -6 -6 0 267.07 19.40 -6 -6 0 300.07 18.80 -6 -6 0 289.77 20.90 -6 -6 0 301.47 18.20 -6 -6 0 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323.07 24.60 -9 -6 0 329.17 22.70 -9 -6 0 294.67 22.80 -9 -6 0 301.67 24.20 -9 -6 0 251.17 23.20 -9 -6 0 252.97 20.00 -9 -6 0 318.97 24.70 -9 -6 0 282.27 23.30 9 6 0 300.07 16.80 9 6 0 283.97 20.00 9 6 0 262.07 24.30 9 6 0 288.67 26.50 9 6 0 258.67 20.50 -10 -6 0 144.89 17.80 -10 -6 0 180.48 20.40 -10 -6 0 220.68 22.90 -10 -6 0 188.38 21.90 -10 -6 0 136.89 16.70 -10 -6 0 166.38 20.20 -10 -6 0 154.18 20.60 -10 -6 0 195.58 21.70 -10 -6 0 170.98 15.10 -10 -6 0 183.48 20.30 -10 -6 0 206.88 23.40 -10 -6 0 159.18 19.80 10 6 0 180.88 18.40 10 6 0 183.68 17.50 10 6 0 175.68 21.90 10 6 0 156.38 23.10 -11 -6 0 135.89 17.90 -11 -6 0 115.09 19.40 -11 -6 0 123.89 19.70 -11 -6 0 122.49 19.70 -11 -6 0 121.19 14.20 -11 -6 0 156.08 20.80 -11 -6 0 131.79 21.60 -11 -6 0 133.89 18.60 -11 -6 0 137.19 19.70 -11 -6 0 108.29 15.40 -11 -6 0 127.69 20.10 11 6 0 123.49 20.90 11 6 0 111.79 22.20 11 6 0 128.49 16.80 11 6 0 148.89 18.30 -12 -6 0 64.79 22.10 -12 -6 0 53.49 16.60 -12 -6 0 74.29 20.70 -12 -6 0 55.59 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185.78 15.90 -12 7 0 189.98 16.40 -12 7 0 198.38 15.50 -12 7 0 182.98 16.70 -12 7 0 214.98 17.20 11 -7 0 202.88 14.90 11 -7 0 214.58 15.90 11 -7 0 206.48 14.10 -11 7 0 222.38 15.90 -11 7 0 235.28 15.90 -11 7 0 213.58 15.00 -11 7 0 197.68 15.40 -11 7 0 194.28 15.90 -11 7 0 201.88 15.80 -11 7 0 208.38 15.20 10 -7 0 709.93 31.00 10 -7 0 778.92 39.00 10 -7 0 710.93 34.20 10 -7 0 749.82 34.60 10 -7 0 782.72 36.00 -10 7 0 772.42 35.70 -10 7 0 822.62 36.90 -10 7 0 749.33 36.40 -10 7 0 743.83 36.40 -10 7 0 747.73 36.20 -10 7 0 774.72 37.00 -10 7 0 763.82 35.90 9 -7 0 726.23 32.30 9 -7 0 785.42 32.00 9 -7 0 731.93 35.60 9 -7 0 755.92 35.00 9 -7 0 721.93 31.20 9 -7 0 754.32 34.20 9 -7 0 763.12 35.00 9 -7 0 763.32 31.30 -9 7 0 753.82 35.40 -9 7 0 788.92 36.00 -9 7 0 816.82 35.80 -9 7 0 772.72 36.40 -9 7 0 778.02 34.60 -9 7 0 734.93 35.40 8 -7 0 3002.00 123.59 8 -7 0 3151.78 125.29 8 -7 0 3030.40 123.19 8 -7 0 3084.99 125.69 8 -7 0 3021.10 122.99 8 -7 0 3097.89 126.19 8 -7 0 3116.19 125.19 -8 7 0 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0 533.35 26.60 9 -13 0 181.58 14.00 9 -13 0 169.88 13.80 9 -13 0 173.58 16.90 9 -13 0 194.08 21.40 9 -13 0 171.08 14.10 -9 13 0 177.58 12.30 -9 13 0 165.58 13.60 8 -13 0 63.59 9.70 8 -13 0 49.50 8.40 8 -13 0 54.09 10.30 8 -13 0 39.10 9.20 8 -13 0 46.30 8.00 8 -13 0 50.29 8.00 -8 13 0 52.69 7.10 -8 13 0 49.40 6.00 7 -13 0 138.69 12.50 7 -13 0 133.69 12.30 7 -13 0 118.39 12.80 7 -13 0 160.98 14.10 7 -13 0 158.18 13.50 7 -13 0 116.59 13.80 -7 13 0 143.19 9.30 -7 13 0 135.99 10.20 6 -13 0 3.30 6.10 6 -13 0 8.00 5.40 6 -13 0 11.30 6.70 -6 13 0 9.10 3.50 5 -13 0 462.15 20.30 5 -13 0 459.75 25.80 5 -13 0 453.55 26.60 5 -13 0 450.85 20.80 5 -13 0 431.86 24.70 -5 13 0 436.16 22.00 -5 13 0 457.25 23.20 4 -13 0 103.29 8.10 4 -13 0 112.99 12.50 4 -13 0 120.19 12.00 4 -13 0 95.19 10.50 4 -13 0 113.99 11.00 4 -13 0 106.39 9.10 -4 13 0 98.39 10.30 -4 13 0 116.09 9.50 3 -13 0 55.79 8.10 3 -13 0 37.50 7.70 3 -13 0 39.60 8.20 3 -13 0 39.90 7.20 3 -13 0 32.80 12.20 -3 13 0 46.60 8.30 2 -13 0 35.80 6.50 2 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257.97 17.80 10 -14 0 247.78 21.30 10 -14 0 233.68 19.70 10 -14 0 247.08 17.20 10 -14 0 220.18 17.60 -10 14 0 268.67 16.60 -10 14 0 255.07 15.00 9 -14 0 62.59 9.90 9 -14 0 62.49 9.80 9 -14 0 60.29 10.70 9 -14 0 64.99 10.30 9 -14 0 66.69 12.70 9 -14 0 67.49 12.50 -9 14 0 72.39 8.40 -9 14 0 71.29 7.20 8 -14 0 26.00 7.70 8 -14 0 23.60 8.20 8 -14 0 29.20 9.40 8 -14 0 19.90 7.00 8 -14 0 29.30 9.70 8 -14 0 38.30 8.50 -8 14 0 26.30 4.70 -8 14 0 30.80 5.90 7 -14 0 2.80 6.50 7 -14 0 19.20 8.30 7 -14 0 9.80 6.80 7 -14 0 23.50 7.50 7 -14 0 4.70 6.30 7 -14 0 4.30 6.20 -7 14 0 11.30 5.00 -7 14 0 6.20 3.90 6 -14 0 277.67 20.30 6 -14 0 260.37 18.30 6 -14 0 277.87 19.10 -6 14 0 257.37 15.00 -6 14 0 260.97 16.50 5 -14 0 610.34 28.00 5 -14 0 634.54 34.30 5 -14 0 671.13 33.70 5 -14 0 613.14 32.40 5 -14 0 619.54 27.40 -5 14 0 648.34 31.60 -5 14 0 625.34 29.70 4 -14 0 819.82 41.00 4 -14 0 787.42 37.50 4 -14 0 776.32 37.10 4 -14 0 843.62 41.50 4 -14 0 819.92 36.30 4 -14 0 823.82 39.10 -4 14 0 828.52 37.90 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11.40 9 -15 0 95.79 14.30 9 -15 0 84.79 14.90 9 -15 0 83.09 11.80 -9 15 0 87.99 10.50 -9 15 0 85.39 8.30 8 -15 0 171.88 16.50 8 -15 0 190.28 18.70 8 -15 0 183.38 17.20 8 -15 0 172.78 17.40 8 -15 0 164.88 16.00 -8 15 0 190.98 12.00 -8 15 0 190.08 13.60 7 -15 0 334.67 21.60 7 -15 0 313.47 21.80 7 -15 0 275.77 20.10 7 -15 0 270.17 22.20 7 -15 0 325.57 22.20 7 -15 0 308.77 21.30 -7 15 0 291.07 18.40 -7 15 0 303.27 16.70 6 -15 0 509.25 33.10 6 -15 0 514.25 29.70 6 -15 0 520.25 29.30 -6 15 0 504.55 25.30 -6 15 0 521.05 27.50 5 -15 0 670.63 36.00 5 -15 0 648.94 29.80 5 -15 0 679.53 37.30 5 -15 0 682.03 34.80 5 -15 0 669.53 29.20 -5 15 0 670.53 32.20 -5 15 0 683.13 34.60 4 -15 0 908.51 40.70 4 -15 0 950.70 43.90 4 -15 0 940.81 46.10 4 -15 0 852.61 41.50 4 -15 0 942.91 46.30 -4 15 0 983.20 45.60 -4 15 0 917.31 42.90 3 -15 0 137.49 13.30 3 -15 0 157.88 15.00 3 -15 0 150.18 11.90 3 -15 0 124.19 15.20 3 -15 0 158.88 13.70 3 -15 0 145.99 14.50 -3 15 0 155.58 14.20 -3 15 0 177.88 17.20 2 -15 0 20.30 8.70 2 -15 0 28.30 9.40 2 -15 0 27.40 8.80 2 -15 0 25.40 6.30 2 -15 0 33.50 8.40 -2 15 0 23.50 7.90 -2 15 0 33.90 11.50 1 -15 0 109.89 12.30 1 -15 0 109.59 13.50 1 -15 0 95.09 14.30 1 -15 0 106.19 14.70 1 -15 0 85.29 14.60 1 -15 0 113.19 12.40 -1 15 0 118.29 15.20 0 -15 0 48.00 9.40 0 -15 0 50.59 11.60 0 -15 0 50.59 11.60 0 -15 0 45.20 9.70 0 15 0 46.30 11.40 -1 -15 0 16.10 9.50 -1 -15 0 6.10 10.50 -1 -15 0 16.00 15.70 -1 -15 0 32.30 9.90 -1 -15 0 11.90 7.30 1 15 0 17.60 11.20 1 15 0 8.10 11.20 -2 -15 0 3.30 11.00 -2 -15 0 -1.10 9.70 -2 -15 0 -0.80 7.30 -2 -15 0 -5.70 10.60 -2 -15 0 6.00 10.40 2 15 0 -4.40 11.20 13 -16 0 195.88 21.50 13 -16 0 182.48 25.00 13 -16 0 172.18 22.90 -13 16 0 166.88 18.30 -13 16 0 166.98 15.50 12 -16 0 8.20 10.00 12 -16 0 12.90 13.40 -12 16 0 -2.30 5.70 -12 16 0 7.70 8.00 11 -16 0 8.10 10.30 11 -16 0 1.00 9.20 11 -16 0 -4.60 11.70 11 -16 0 -8.50 8.90 11 -16 0 -7.00 10.80 11 -16 0 -4.00 9.20 -11 16 0 -10.60 7.00 -11 16 0 1.70 5.20 10 -16 0 40.30 11.10 10 -16 0 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12.10 6 -17 10 30.60 12.20 6 -17 10 9.10 9.00 -7 17 -10 12.30 11.60 7 -17 10 12.70 19.10 7 -17 10 11.80 11.60 7 -17 10 11.00 11.40 7 -17 10 14.00 12.70 4 16 -10 12.10 15.20 -4 -16 10 -11.40 10.40 -4 -16 10 -3.40 10.50 -4 -16 10 -2.80 10.60 -4 -16 10 -3.20 10.40 -4 -16 10 -1.30 11.40 3 16 -10 4.30 13.20 -3 -16 10 -1.30 9.60 -3 -16 10 2.90 14.30 -3 -16 10 19.80 12.00 2 16 -10 32.40 13.80 -2 -16 10 46.10 11.50 -2 -16 10 13.20 10.40 -2 -16 10 10.40 17.30 -2 -16 10 39.50 11.30 -2 -16 10 21.50 10.20 1 16 -10 74.09 15.20 -1 -16 10 79.99 16.70 -1 -16 10 98.29 16.10 -1 -16 10 73.49 13.00 -1 -16 10 64.39 12.80 0 16 -10 119.59 18.00 0 -16 10 97.39 14.50 0 -16 10 101.99 15.90 0 -16 10 148.09 17.20 0 -16 10 111.49 14.60 -1 16 -10 241.08 23.60 1 -16 10 256.77 21.30 1 -16 10 238.28 21.10 1 -16 10 241.58 21.10 1 -16 10 209.58 20.50 -2 16 -10 191.28 21.80 2 -16 10 197.58 18.50 2 -16 10 192.18 20.20 2 -16 10 207.88 19.40 2 -16 10 207.28 19.20 -3 16 -10 64.69 13.60 3 -16 10 45.50 10.30 3 -16 10 37.10 11.90 3 -16 10 57.49 13.30 3 -16 10 58.59 11.90 -4 16 -10 110.99 16.60 4 -16 10 89.49 16.00 4 -16 10 123.19 16.90 4 -16 10 106.09 15.30 4 -16 10 105.99 15.40 -5 16 -10 112.09 17.00 5 -16 10 121.89 16.10 5 -16 10 119.99 16.80 5 -16 10 155.98 30.10 5 -16 10 104.79 16.20 6 -16 10 149.99 19.50 6 -16 10 126.49 18.20 -7 16 -10 263.37 25.10 7 -16 10 259.57 23.70 7 -16 10 268.87 23.50 7 -16 10 254.87 24.60 7 -16 10 258.77 23.30 7 -16 10 237.28 26.00 -8 16 -10 300.77 27.90 8 -16 10 314.87 27.00 8 -16 10 327.97 26.70 8 -16 10 281.97 25.90 8 -16 10 325.07 27.60 8 -16 10 308.17 23.60 9 -16 10 98.19 14.80 6 15 -10 121.19 21.90 -6 -15 10 127.99 16.30 -6 -15 10 99.79 15.30 -6 -15 10 80.39 16.40 -6 -15 10 101.39 17.50 -6 -15 10 121.79 16.20 5 15 -10 20.30 15.00 -5 -15 10 2.10 11.10 -5 -15 10 23.90 11.30 -5 -15 10 25.60 11.10 -5 -15 10 4.50 10.80 -5 -15 10 6.50 11.20 4 15 -10 4.40 12.40 -4 -15 10 9.60 10.10 -4 -15 10 12.40 10.00 -4 -15 10 20.70 9.60 -4 -15 10 13.90 15.20 -4 -15 10 7.90 9.40 3 15 -10 103.29 17.90 -3 -15 10 134.79 15.70 -3 -15 10 109.09 14.40 -3 -15 10 138.99 16.10 -3 -15 10 108.49 15.80 -3 -15 10 115.59 16.50 2 15 -10 8.80 10.40 -2 -15 10 -7.80 8.10 -2 -15 10 12.70 9.40 -2 -15 10 -1.90 8.00 -2 -15 10 11.40 8.90 1 15 -10 1.80 9.50 -1 -15 10 11.90 8.50 -1 -15 10 10.50 7.90 -1 -15 10 11.90 9.10 -1 -15 10 12.40 7.80 0 15 -10 62.69 13.60 0 -15 10 39.20 10.60 0 -15 10 31.30 9.10 0 -15 10 34.50 9.20 0 -15 10 59.09 11.60 -1 15 -10 -0.90 8.80 1 -15 10 2.70 6.50 1 -15 10 20.80 8.90 1 -15 10 2.50 8.40 1 -15 10 2.80 7.30 -2 15 -10 261.97 23.60 2 -15 10 275.07 21.50 2 -15 10 268.47 21.50 2 -15 10 270.37 21.70 2 -15 10 312.17 22.80 -3 15 -10 380.06 28.40 3 -15 10 398.16 28.10 3 -15 10 408.66 26.10 3 -15 10 404.86 27.00 3 -15 10 412.16 26.50 -4 15 -10 148.69 18.20 4 -15 10 126.39 16.10 4 -15 10 142.39 17.70 4 -15 10 138.69 10.90 4 -15 10 145.69 17.30 4 -15 10 136.19 16.40 -5 15 -10 289.37 25.20 5 -15 10 299.97 23.70 5 -15 10 337.77 25.10 5 -15 10 361.16 25.60 5 -15 10 330.87 25.50 -6 15 -10 442.86 31.30 6 -15 10 455.65 31.40 6 -15 10 426.26 29.70 6 -15 10 480.45 31.10 6 -15 10 484.45 31.30 6 -15 10 456.35 25.70 -7 15 -10 423.56 31.30 7 -15 10 463.65 26.90 7 -15 10 427.46 33.60 7 -15 10 452.95 34.20 7 -15 10 499.75 32.80 7 -15 10 440.86 30.60 -8 15 -10 94.29 18.00 8 -15 10 116.59 17.20 8 -15 10 98.29 16.10 8 -15 10 104.99 17.20 -9 15 -10 142.89 19.80 9 -15 10 175.58 22.60 9 -15 10 195.18 23.30 9 -15 10 172.88 20.00 9 -15 10 208.28 21.70 7 14 -10 260.77 31.30 -7 -14 10 342.67 28.00 -7 -14 10 288.77 25.70 -7 -14 10 292.77 24.50 -7 -14 10 325.17 24.90 -7 -14 10 259.17 28.30 6 14 -10 16.50 13.90 -6 -14 10 13.90 11.30 -6 -14 10 10.80 9.50 -6 -14 10 8.40 9.70 -6 -14 10 -2.20 9.30 5 14 -10 12.60 12.80 -5 -14 10 14.80 8.70 -5 -14 10 14.50 10.30 -5 -14 10 5.40 9.50 -5 -14 10 15.70 8.40 -5 -14 10 11.30 8.90 4 14 -10 33.50 13.20 -4 -14 10 36.30 10.00 -4 -14 10 46.80 11.20 -4 -14 10 52.99 11.90 -4 -14 10 53.59 12.60 -4 -14 10 36.70 9.30 3 14 -10 353.86 28.40 -3 -14 10 395.46 24.00 -3 -14 10 330.27 26.40 -3 -14 10 353.66 24.10 -3 -14 10 348.37 25.80 -3 -14 10 392.56 24.80 2 14 -10 325.77 26.80 -2 -14 10 309.17 24.90 -2 -14 10 322.17 24.50 -2 -14 10 400.26 24.20 -2 -14 10 361.76 23.40 1 14 -10 455.25 31.50 -1 -14 10 461.15 28.00 -1 -14 10 467.35 30.30 -1 -14 10 502.65 28.40 -1 -14 10 465.25 29.20 0 14 -10 396.96 28.90 0 14 -10 365.96 27.70 0 -14 10 390.46 25.90 0 -14 10 384.46 26.30 0 -14 10 395.96 24.30 0 -14 10 372.46 24.90 -1 14 -10 7.30 9.20 -1 14 -10 34.40 22.60 -1 14 -10 19.30 9.60 1 -14 10 18.40 6.80 1 -14 10 16.10 7.70 1 -14 10 21.70 10.70 1 -14 10 17.90 7.50 1 -14 10 30.30 9.40 -2 14 -10 305.57 24.30 -2 14 -10 332.27 28.30 -2 14 -10 287.77 35.60 2 -14 10 323.77 23.70 2 -14 10 274.27 24.50 2 -14 10 314.17 23.10 2 -14 10 334.07 22.40 2 -14 10 320.77 21.60 -3 14 -10 231.18 21.50 3 -14 10 261.87 20.80 3 -14 10 285.07 20.50 3 -14 10 213.48 23.10 3 -14 10 240.48 14.10 3 -14 10 258.67 20.00 3 -14 10 251.97 20.50 -4 14 -10 202.98 20.80 4 -14 10 237.08 20.00 4 -14 10 210.48 14.40 4 -14 10 224.78 19.40 4 -14 10 207.98 18.80 4 -14 10 196.28 19.00 -5 14 -10 191.68 20.10 5 -14 10 237.78 20.10 5 -14 10 215.08 19.60 5 -14 10 185.48 13.10 5 -14 10 227.58 19.10 5 -14 10 227.58 20.50 5 -14 10 225.38 15.60 -6 14 -10 124.09 17.10 6 -14 10 111.19 16.30 6 -14 10 81.39 13.40 6 -14 10 85.29 13.70 6 -14 10 84.99 9.90 6 -14 10 119.99 13.00 6 -14 10 99.29 14.70 -7 14 -10 52.39 12.00 7 -14 10 78.29 15.00 7 -14 10 63.89 10.90 7 -14 10 50.69 11.90 7 -14 10 75.29 14.00 7 -14 10 81.59 9.40 -8 14 -10 167.88 20.40 8 -14 10 178.78 23.30 8 -14 10 174.68 20.00 8 -14 10 193.68 21.40 8 -14 10 199.48 15.80 8 -14 10 173.18 20.80 -9 14 -10 406.66 30.70 9 -14 10 412.46 30.00 9 -14 10 366.46 33.20 9 -14 10 420.86 25.80 9 -14 10 415.76 28.20 9 -14 10 411.86 31.40 -10 14 -10 90.99 16.80 -10 14 -10 111.69 19.10 -10 14 -10 86.29 16.60 10 -14 10 74.09 13.40 10 -14 10 63.89 14.50 10 -14 10 86.89 17.50 10 -14 10 74.99 16.30 10 -14 10 67.29 15.30 -9 -13 10 320.47 26.00 -9 -13 10 326.47 28.50 -9 -13 10 262.17 27.20 -9 -13 10 265.07 25.50 -9 -13 10 270.67 25.90 8 13 -10 87.09 20.10 -8 -13 10 115.69 16.50 -8 -13 10 117.39 20.60 -8 -13 10 130.69 16.00 -8 -13 10 117.19 15.80 -8 -13 10 112.89 18.30 -8 -13 10 131.59 16.50 7 13 -10 -4.20 12.60 -7 -13 10 26.30 9.90 -7 -13 10 3.00 9.00 -7 -13 10 5.20 8.90 -7 -13 10 12.10 9.10 -7 -13 10 1.40 9.50 -7 -13 10 -6.60 9.70 6 13 -10 40.00 15.10 -6 -13 10 38.90 11.20 -6 -13 10 54.79 12.20 -6 -13 10 74.59 11.90 -6 -13 10 59.49 11.30 -6 -13 10 52.29 10.90 5 13 -10 48.70 13.20 -5 -13 10 32.90 9.90 -5 -13 10 40.90 10.80 -5 -13 10 33.80 10.60 -5 -13 10 39.10 9.40 -5 -13 10 38.40 9.40 4 13 -10 286.07 25.40 4 13 -10 285.07 25.30 -4 -13 10 288.47 20.50 -4 -13 10 332.37 20.60 -4 -13 10 276.77 23.70 -4 -13 10 308.87 21.70 -4 -13 10 275.47 22.60 3 13 -10 950.60 54.19 3 13 -10 1048.00 53.69 -3 -13 10 1056.59 53.69 -3 -13 10 1108.89 49.90 -3 -13 10 1021.40 51.79 -3 -13 10 1033.60 50.29 2 13 -10 1388.76 65.69 2 13 -10 1384.46 68.39 2 13 -10 1280.37 68.49 -2 -13 10 1373.86 65.99 -2 -13 10 1372.96 64.69 -2 -13 10 1336.17 69.19 -2 -13 10 1214.18 66.99 -2 -13 10 1433.66 63.39 -2 -13 10 1511.15 62.99 1 13 -10 1138.49 55.99 1 13 -10 1046.10 67.89 -1 -13 10 1042.80 50.09 -1 -13 10 1025.90 51.19 -1 -13 10 1041.10 52.39 -1 -13 10 865.11 51.79 -1 -13 10 1045.50 50.99 -1 -13 10 1095.49 59.89 0 13 -10 349.37 36.80 0 13 -10 339.97 24.60 0 13 -10 386.56 29.00 0 -13 10 346.67 24.60 0 -13 10 346.97 23.60 0 -13 10 364.86 24.80 0 -13 10 312.57 25.60 0 -13 10 344.37 22.50 -1 13 -10 15.60 9.50 -1 13 -10 1.40 8.00 -1 13 -10 -3.00 10.20 1 -13 10 4.00 6.80 1 -13 10 1.60 5.10 1 -13 10 8.00 9.00 1 -13 10 2.80 6.00 1 -13 10 20.90 9.10 -2 13 -10 59.89 14.70 -2 13 -10 72.79 13.40 -2 13 -10 55.09 11.00 2 -13 10 59.39 10.50 2 -13 10 75.89 11.80 2 -13 10 85.39 13.30 2 -13 10 55.29 11.80 2 -13 10 56.39 7.10 2 -13 10 47.00 9.50 2 -13 10 80.09 11.70 -3 13 -10 208.38 20.70 -3 13 -10 168.88 18.10 -3 13 -10 225.98 25.40 3 -13 10 194.88 17.30 3 -13 10 192.68 13.10 3 -13 10 175.68 25.20 3 -13 10 220.98 17.70 3 -13 10 227.78 18.70 3 -13 10 200.88 20.90 3 -13 10 218.38 18.50 -4 13 -10 15.90 8.70 -4 13 -10 12.00 12.60 -4 13 -10 15.00 8.00 4 -13 10 10.80 7.70 4 -13 10 18.20 8.10 4 -13 10 12.80 7.30 4 -13 10 -0.80 6.20 4 -13 10 -6.00 8.60 4 -13 10 6.70 3.80 -5 13 -10 -3.10 13.50 -5 13 -10 -0.90 9.90 -5 13 -10 7.40 7.90 5 -13 10 9.40 7.90 5 -13 10 3.50 7.30 5 -13 10 2.70 5.60 5 -13 10 7.20 9.50 5 -13 10 6.60 4.50 5 -13 10 3.10 7.40 -6 13 -10 29.60 9.70 6 -13 10 61.09 11.30 6 -13 10 46.90 7.60 6 -13 10 44.00 8.90 6 -13 10 42.30 10.60 6 -13 10 49.30 10.80 -7 13 -10 8.30 8.90 7 -13 10 16.10 6.60 7 -13 10 6.30 8.20 7 -13 10 1.00 7.90 7 -13 10 6.50 8.00 7 -13 10 -0.80 7.50 -8 13 -10 263.87 23.50 -8 13 -10 269.67 24.40 -8 13 -10 286.87 24.80 8 -13 10 314.47 25.40 8 -13 10 271.97 21.30 8 -13 10 254.27 23.10 8 -13 10 241.28 19.10 8 -13 10 304.27 23.20 -9 13 -10 451.65 43.50 -9 13 -10 449.86 34.40 -9 13 -10 432.26 32.00 9 -13 10 520.35 35.80 9 -13 10 496.75 33.90 9 -13 10 463.65 29.50 9 -13 10 429.16 31.40 9 -13 10 454.85 28.00 -10 13 -10 531.35 36.40 -10 13 -10 425.86 37.10 -10 13 -10 569.64 35.50 10 -13 10 537.75 33.70 10 -13 10 490.25 37.90 10 -13 10 555.74 35.90 10 -13 10 540.35 31.80 10 -13 10 544.65 38.00 11 -13 10 331.17 29.00 11 -13 10 324.97 30.50 11 -13 10 365.06 40.40 11 -13 10 270.77 25.10 10 12 -10 51.49 19.90 -10 -12 10 53.19 14.40 -10 -12 10 12.40 13.00 -10 -12 10 37.20 20.20 -10 -12 10 27.60 13.00 -10 -12 10 64.99 14.40 -10 -12 10 40.80 13.80 -10 -12 10 31.90 15.90 9 12 -10 28.70 16.80 -9 -12 10 11.00 10.90 -9 -12 10 22.60 11.40 -9 -12 10 3.80 13.70 -9 -12 10 3.50 11.50 -9 -12 10 2.10 10.90 -9 -12 10 7.70 11.50 8 12 -10 34.70 16.00 -8 -12 10 33.10 10.50 -8 -12 10 39.40 10.50 -8 -12 10 36.30 12.30 -8 -12 10 36.80 11.00 -8 -12 10 44.60 12.50 -8 -12 10 43.50 11.50 7 12 -10 95.79 16.00 7 12 -10 87.79 17.20 -7 -12 10 87.89 12.70 -7 -12 10 106.69 15.80 -7 -12 10 96.99 14.00 -7 -12 10 92.29 12.80 -7 -12 10 47.40 12.80 6 12 -10 82.59 15.70 -6 -12 10 91.79 12.60 -6 -12 10 79.99 15.40 -6 -12 10 68.49 11.10 -6 -12 10 68.89 12.60 -6 -12 10 78.89 11.70 5 12 -10 34.00 12.00 5 12 -10 42.50 11.60 -5 -12 10 32.40 9.40 -5 -12 10 46.30 9.00 -5 -12 10 43.40 12.00 -5 -12 10 46.50 9.80 -5 -12 10 16.80 11.10 -5 -12 10 36.10 9.80 4 12 -10 439.06 33.20 4 12 -10 432.36 29.30 4 12 -10 404.06 29.60 -4 -12 10 432.96 24.60 -4 -12 10 347.27 29.90 -4 -12 10 399.96 28.70 -4 -12 10 431.96 29.20 -4 -12 10 414.76 27.20 -4 -12 10 476.95 25.70 3 12 -10 1592.14 72.09 3 12 -10 1435.06 72.39 3 12 -10 1661.03 77.49 -3 -12 10 1591.84 70.39 -3 -12 10 1638.44 68.09 -3 -12 10 1468.85 70.99 -3 -12 10 1399.36 71.49 -3 -12 10 1528.95 72.09 -3 -12 10 1406.06 70.39 2 12 -10 2793.92 114.59 2 12 -10 2409.06 112.59 2 12 -10 2546.05 111.59 -2 -12 10 2676.43 112.59 -2 -12 10 2280.37 111.39 -2 -12 10 2729.33 108.49 -2 -12 10 2495.55 110.79 -2 -12 10 2647.83 109.39 -2 -12 10 2524.75 110.39 1 12 -10 405.26 26.10 1 12 -10 450.25 29.90 1 12 -10 348.37 26.40 -1 -12 10 391.86 25.10 -1 -12 10 418.76 26.50 -1 -12 10 389.86 26.30 -1 -12 10 371.46 23.40 -1 -12 10 402.16 23.50 -1 -12 10 355.06 26.90 0 12 -10 364.36 27.30 0 12 -10 326.67 24.70 0 -12 10 330.27 23.10 0 -12 10 341.47 21.90 0 -12 10 375.26 21.70 0 -12 10 313.87 23.50 0 -12 10 296.47 23.90 0 -12 10 302.07 23.40 -1 12 -10 81.39 13.20 -1 12 -10 103.89 16.30 1 -12 10 101.39 13.10 1 -12 10 88.39 13.10 1 -12 10 76.49 7.30 1 -12 10 110.89 14.00 1 -12 10 114.29 13.70 1 -12 10 116.69 13.20 -2 12 -10 41.70 10.60 -2 12 -10 71.99 11.80 -2 12 -10 79.59 15.10 2 -12 10 65.19 11.40 2 -12 10 69.99 10.60 2 -12 10 59.99 16.10 2 -12 10 73.79 11.90 2 -12 10 55.69 11.60 2 -12 10 63.79 7.70 2 -12 10 57.29 10.90 -3 12 -10 -0.40 7.00 -3 12 -10 -0.90 6.40 -3 12 -10 -2.90 10.20 3 -12 10 3.10 6.10 3 -12 10 5.40 5.60 3 -12 10 6.00 7.90 3 -12 10 6.30 8.20 3 -12 10 6.00 4.70 3 -12 10 7.10 4.00 3 -12 10 4.10 6.30 3 -12 10 4.60 6.60 3 -12 10 5.00 6.00 -4 12 -10 406.86 27.00 -4 12 -10 416.36 31.50 4 -12 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90.49 15.90 6 2 -19 129.69 24.40 6 2 -19 113.79 20.10 6 2 -19 105.09 22.90 6 2 -19 109.89 19.00 6 2 -19 79.19 17.40 6 2 -19 89.29 16.70 6 2 -19 114.69 19.00 -6 -2 19 112.89 19.50 -6 -2 19 101.99 14.90 -6 -2 19 83.39 19.50 5 2 -19 52.79 22.00 5 2 -19 21.50 12.30 5 2 -19 34.50 13.80 5 2 -19 37.90 14.30 5 2 -19 5.50 19.00 5 2 -19 29.10 14.10 5 2 -19 28.70 14.70 5 2 -19 -3.40 14.70 5 2 -19 20.60 15.10 -5 -2 19 42.70 11.60 -5 -2 19 12.70 15.90 -5 -2 19 23.10 14.00 -5 -2 19 2.00 12.40 4 2 -19 31.20 16.20 4 2 -19 51.89 16.80 4 2 -19 25.20 14.80 4 2 -19 55.39 14.90 4 2 -19 54.59 16.60 4 2 -19 42.80 14.50 4 2 -19 64.39 18.00 4 2 -19 29.70 15.70 -4 -2 19 39.80 19.00 -4 -2 19 33.10 13.80 -4 -2 19 51.39 12.80 -4 -2 19 64.29 16.90 8 1 -19 220.28 24.90 8 1 -19 152.98 21.50 8 1 -19 254.37 24.90 8 1 -19 283.97 28.50 8 1 -19 247.58 23.70 -8 -1 19 194.08 27.10 7 1 -19 65.99 14.80 7 1 -19 42.50 13.20 7 1 -19 80.89 16.10 7 1 -19 22.10 14.80 7 1 -19 36.30 14.70 7 1 -19 61.09 18.40 7 1 -19 48.40 14.20 -7 -1 19 60.29 13.60 -7 -1 19 52.99 16.00 6 1 -19 18.80 14.90 6 1 -19 18.20 12.80 6 1 -19 13.60 14.00 6 1 -19 14.70 14.10 6 1 -19 19.30 13.50 6 1 -19 25.70 16.10 6 1 -19 29.70 20.40 -6 -1 19 11.60 14.40 -6 -1 19 14.50 11.30 -6 -1 19 24.10 13.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 56839 _shelx_res_file ; 3_sq.res created by SHELXL-2014/7 TITL 3_a.res in P-1 REM Old TITL 3 in P-1 REM SHELXT solution in P-1 REM R1 0.098, Rweak 0.008, Alpha 0.061, Orientation as input REM Formula found by SHELXT: C47 O6 P2 Pd2 Re CELL 0.71073 12.9278 13.5132 14.1184 105.983 108.51 106.129 ZERR 1 0.0004 0.0005 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H O P Pd Re UNIT 82 60 10 4 4 2 L.S. 15 0 55 PLAN 12 SIZE 0.23 0.18 0.18 TEMP -173.15 CONF BOND $H MORE -1 ABIN fmap 2 acta OMIT 1 0 0 OMIT 0 1 0 OMIT 2 0 0 OMIT 0 -2 1 REM REM REM WGHT 0.014800 2.116100 EXTI 0.001186 FVAR 0.31861 RE1 6 -0.037886 0.582842 0.595924 11.00000 0.01245 0.01357 = 0.01647 0.00710 0.00863 0.00659 PD1 5 0.119387 0.648365 0.509226 11.00000 0.01249 0.01311 = 0.01861 0.00854 0.00858 0.00468 PD2 5 0.137978 0.501241 0.630291 11.00000 0.01236 0.01464 = 0.01648 0.00807 0.00670 0.00662 P1 4 0.277529 0.799784 0.529700 11.00000 0.01338 0.01413 = 0.02153 0.00943 0.00935 0.00506 P2 4 0.272803 0.482551 0.772546 11.00000 0.01628 0.01746 = 0.01742 0.00836 0.00679 0.00879 O1 3 -0.119902 0.719379 0.745776 11.00000 0.04431 0.04539 = 0.04386 0.00545 0.02819 0.02457 O2 3 -0.127462 0.427595 0.707080 11.00000 0.03076 0.02625 = 0.02359 0.01241 0.01558 0.00528 O3 3 0.189747 0.705846 0.818797 11.00000 0.02478 0.01958 = 0.02209 0.00623 0.00577 0.01004 O4 3 0.038800 0.824253 0.592579 11.00000 0.02406 0.01625 = 0.03411 0.01112 0.01280 0.00973 O5 3 0.303564 0.459452 0.537447 11.00000 0.01803 0.03140 = 0.02995 0.01563 0.01352 0.01450 C1 1 -0.087445 0.669299 0.691453 11.00000 0.02164 0.02599 = 0.02630 0.00754 0.01197 0.01043 C2 1 -0.104291 0.458906 0.644885 11.00000 0.01680 0.02209 = 0.02197 0.00903 0.01045 0.00692 C3 1 0.120099 0.641568 0.731752 11.00000 0.01898 0.01817 = 0.02132 0.01089 0.01095 0.00891 C4 1 0.032542 0.733278 0.579640 11.00000 0.01384 0.01901 = 0.01991 0.00731 0.00743 0.00695 C5 1 0.207501 0.454379 0.518151 11.00000 0.01897 0.01612 = 0.02184 0.01014 0.01091 0.00823 C6 1 0.378930 0.755574 0.480989 11.00000 0.01419 0.01509 = 0.02704 0.00792 0.01075 0.00407 C7 1 0.431594 0.695042 0.531692 11.00000 0.02341 0.02306 = 0.03614 0.01769 0.01798 0.01118 AFIX 43 H7 2 0.415617 0.682159 0.589428 11.00000 -1.20000 AFIX 0 C8 1 0.506673 0.653873 0.498377 11.00000 0.02521 0.02239 = 0.04111 0.01629 0.01721 0.01318 AFIX 43 H8 2 0.540940 0.611800 0.532188 11.00000 -1.20000 AFIX 0 C9 1 0.531480 0.674435 0.415443 11.00000 0.02216 0.02844 = 0.03308 0.00629 0.01311 0.01269 AFIX 43 H9 2 0.582971 0.646392 0.392386 11.00000 -1.20000 AFIX 0 C10 1 0.481859 0.735316 0.366296 11.00000 0.02573 0.03666 = 0.02556 0.01132 0.01573 0.01437 AFIX 43 H10 2 0.500802 0.750376 0.310597 11.00000 -1.20000 AFIX 0 C11 1 0.403891 0.775204 0.397496 11.00000 0.01743 0.02420 = 0.02334 0.01038 0.00924 0.00767 AFIX 43 H11 2 0.368254 0.815413 0.361899 11.00000 -1.20000 AFIX 0 C12 1 0.381719 0.902243 0.667944 11.00000 0.01751 0.01538 = 0.02256 0.00998 0.00792 0.00691 C13 1 0.346587 0.911688 0.752568 11.00000 0.02158 0.02175 = 0.02553 0.01325 0.00980 0.01081 AFIX 43 H13 2 0.268584 0.864875 0.738110 11.00000 -1.20000 AFIX 0 C14 1 0.425333 0.989551 0.858526 11.00000 0.03055 0.02912 = 0.02363 0.01390 0.01119 0.01456 AFIX 43 H14 2 0.400417 0.995586 0.915584 11.00000 -1.20000 AFIX 0 C15 1 0.539174 1.057792 0.880805 11.00000 0.03158 0.02132 = 0.02512 0.00714 0.00314 0.00714 AFIX 43 H15 2 0.592178 1.111344 0.952737 11.00000 -1.20000 AFIX 0 C16 1 0.575777 1.047575 0.797075 11.00000 0.02186 0.02204 = 0.03265 0.00886 0.00576 0.00237 AFIX 43 H16 2 0.654393 1.093467 0.812164 11.00000 -1.20000 AFIX 0 C17 1 0.497948 0.970805 0.692090 11.00000 0.02009 0.01962 = 0.02869 0.01096 0.01043 0.00599 AFIX 43 H17 2 0.523713 0.964499 0.635552 11.00000 -1.20000 AFIX 0 C18 1 0.229238 0.880713 0.453951 11.00000 0.01997 0.01913 = 0.02284 0.01202 0.01222 0.00974 C19 1 0.305985 0.983593 0.464894 11.00000 0.02427 0.02011 = 0.02836 0.01259 0.01425 0.00821 AFIX 43 H19 2 0.387519 1.015164 0.514794 11.00000 -1.20000 AFIX 0 C20 1 0.263376 1.039932 0.402949 11.00000 0.03695 0.02273 = 0.03583 0.01900 0.02150 0.01330 AFIX 43 H20 2 0.316206 1.109279 0.410178 11.00000 -1.20000 AFIX 0 C21 1 0.144936 0.995532 0.331227 11.00000 0.04025 0.03944 = 0.04406 0.03180 0.02171 0.02355 AFIX 43 H21 2 0.116107 1.034565 0.289651 11.00000 -1.20000 AFIX 0 C22 1 0.067570 0.893326 0.319803 11.00000 0.02433 0.05253 = 0.04776 0.03571 0.01163 0.01576 AFIX 43 H22 2 -0.013927 0.862242 0.269926 11.00000 -1.20000 AFIX 0 C23 1 0.109810 0.836822 0.381538 11.00000 0.01993 0.03161 = 0.03565 0.02192 0.01056 0.00690 AFIX 43 H23 2 0.056578 0.767606 0.374163 11.00000 -1.20000 AFIX 0 C24 1 0.426225 0.571378 0.809735 11.00000 0.01590 0.02521 = 0.02092 0.00973 0.00702 0.00806 C25 1 0.520743 0.537584 0.835741 11.00000 0.02291 0.02822 = 0.03468 0.01027 0.00764 0.01438 AFIX 43 H25 2 0.506964 0.465108 0.836647 11.00000 -1.20000 AFIX 0 C26 1 0.634556 0.609331 0.860233 11.00000 0.02174 0.04353 = 0.04967 0.01301 0.01054 0.01659 AFIX 43 H26 2 0.698173 0.585501 0.877449 11.00000 -1.20000 AFIX 0 C27 1 0.656136 0.715458 0.859773 11.00000 0.01996 0.04653 = 0.05272 0.02177 0.01502 0.00722 AFIX 43 H27 2 0.734230 0.764242 0.876528 11.00000 -1.20000 AFIX 0 C28 1 0.563045 0.750210 0.834696 11.00000 0.02621 0.03947 = 0.06297 0.03220 0.01673 0.00971 AFIX 43 H28 2 0.577563 0.823311 0.835294 11.00000 -1.20000 AFIX 0 C29 1 0.448624 0.677936 0.808725 11.00000 0.02164 0.03505 = 0.04965 0.02778 0.01502 0.01273 AFIX 43 H29 2 0.384953 0.701502 0.790066 11.00000 -1.20000 AFIX 0 C30 1 0.267051 0.341772 0.751564 11.00000 0.02083 0.02036 = 0.02363 0.01151 0.01003 0.01179 C31 1 0.318117 0.313756 0.838139 11.00000 0.03517 0.02604 = 0.02733 0.01335 0.00711 0.01633 AFIX 43 H31 2 0.360420 0.369948 0.910266 11.00000 -1.20000 AFIX 0 C32 1 0.307267 0.204328 0.819151 11.00000 0.04380 0.03292 = 0.04029 0.02227 0.01204 0.02484 AFIX 43 H32 2 0.342533 0.186011 0.878356 11.00000 -1.20000 AFIX 0 C33 1 0.245264 0.121355 0.714288 11.00000 0.03762 0.02488 = 0.04653 0.01830 0.01788 0.02038 AFIX 43 H33 2 0.238244 0.046529 0.701824 11.00000 -1.20000 AFIX 0 C34 1 0.193670 0.147682 0.627890 11.00000 0.03039 0.02187 = 0.03352 0.00874 0.01525 0.01325 AFIX 43 H34 2 0.150591 0.090898 0.556078 11.00000 -1.20000 AFIX 0 C35 1 0.205066 0.257495 0.646495 11.00000 0.02133 0.02021 = 0.02381 0.00933 0.00981 0.00967 AFIX 43 H35 2 0.170185 0.275420 0.586875 11.00000 -1.20000 AFIX 0 C36 1 0.254977 0.523244 0.898612 11.00000 0.02260 0.02495 = 0.01948 0.01195 0.00912 0.01538 C37 1 0.150735 0.456878 0.898831 11.00000 0.02461 0.03930 = 0.03190 0.01570 0.01428 0.01550 AFIX 43 H37 2 0.094320 0.391347 0.835851 11.00000 -1.20000 AFIX 0 C38 1 0.129502 0.486470 0.990732 11.00000 0.04303 0.06238 = 0.04908 0.03478 0.03504 0.03264 AFIX 43 H38 2 0.059206 0.440350 0.990954 11.00000 -1.20000 AFIX 0 C39 1 0.209882 0.582534 1.081895 11.00000 0.07591 0.05851 = 0.03600 0.03067 0.03934 0.04899 AFIX 43 H39 2 0.194759 0.603043 1.144552 11.00000 -1.20000 AFIX 0 C40 1 0.311988 0.648392 1.081512 11.00000 0.06831 0.03404 = 0.02191 0.01009 0.01683 0.02740 AFIX 43 H40 2 0.367116 0.714784 1.144147 11.00000 -1.20000 AFIX 0 C41 1 0.335563 0.619171 0.990882 11.00000 0.03638 0.02402 = 0.02148 0.00941 0.01047 0.01243 AFIX 43 H41 2 0.406972 0.664914 0.992032 11.00000 -1.20000 AFIX 0 HKLF 4 REM 3_a.res in P-1 REM R1 = 0.0179 for 10906 Fo > 4sig(Fo) and 0.0203 for all 11588 data REM 461 parameters refined using 0 restraints END WGHT 0.0148 2.1161 REM Highest difference peak 0.949, deepest hole -0.697, 1-sigma level 0.083 Q1 1 -0.0007 0.6346 0.5880 11.00000 0.05 0.95 Q2 1 -0.0836 0.5165 0.6069 11.00000 0.05 0.82 Q3 1 -0.0616 0.6391 0.6309 11.00000 0.05 0.59 Q4 1 -0.0596 0.5425 0.5296 11.00000 0.05 0.54 Q5 1 0.1597 0.6980 0.4890 11.00000 0.05 0.54 Q6 1 -0.0237 0.6288 0.6597 11.00000 0.05 0.53 Q7 1 0.1768 0.5560 0.6203 11.00000 0.05 0.44 Q8 1 0.0981 0.4448 0.6435 11.00000 0.05 0.44 Q9 1 0.2548 0.3017 0.6994 11.00000 0.05 0.43 Q10 1 0.0391 0.6588 0.5564 11.00000 0.05 0.43 Q11 1 0.0987 0.6144 0.4425 11.00000 0.05 0.42 Q12 1 0.0342 0.5924 0.5597 11.00000 0.05 0.42 ; _shelx_res_checksum 60421 _shelx_fab_file ; 1 0 0 64.62 0.00 2 0 0 -1.14 0.00 3 0 0 -23.51 0.00 4 0 0 -18.63 0.00 5 0 0 -8.96 0.00 6 0 0 3.25 0.00 7 0 0 7.62 0.00 8 0 0 3.72 0.00 9 0 0 1.01 0.00 10 0 0 0.09 0.00 11 0 0 0.05 0.00 12 0 0 1.32 0.00 13 0 0 1.34 0.00 14 0 0 -0.34 0.00 15 0 0 -1.21 0.00 -15 1 0 -0.57 0.00 -14 1 0 -0.40 0.00 -13 1 0 -0.26 0.00 -12 1 0 -1.23 0.00 -11 1 0 -1.92 0.00 -10 1 0 -1.00 0.00 -9 1 0 0.70 0.00 -8 1 0 6.14 0.00 -7 1 0 13.32 0.00 -6 1 0 9.84 0.00 -5 1 0 -3.63 0.00 -4 1 0 -20.61 0.00 -3 1 0 -40.47 0.00 -2 1 0 -30.36 0.00 0 1 0 80.15 0.00 1 1 0 58.57 0.00 2 1 0 14.43 0.00 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-0.07 0.00 -1 -7 17 0.65 0.00 0 -7 17 1.07 0.00 1 -7 17 1.00 0.00 2 -7 17 0.56 0.00 3 -7 17 0.02 0.00 -12 -6 17 -0.06 0.00 -11 -6 17 -0.15 0.00 -10 -6 17 0.33 0.00 -9 -6 17 1.32 0.00 -8 -6 17 1.13 0.00 -7 -6 17 0.12 0.00 -6 -6 17 0.03 0.00 -5 -6 17 0.30 0.00 -4 -6 17 -0.05 0.00 -3 -6 17 -0.45 0.00 -2 -6 17 -0.45 0.00 -1 -6 17 -0.28 0.00 0 -6 17 0.12 0.00 1 -6 17 0.66 0.00 2 -6 17 0.68 0.00 3 -6 17 0.28 0.00 -12 -5 17 -0.35 0.00 -11 -5 17 -0.08 0.00 -10 -5 17 0.74 0.00 -9 -5 17 1.50 0.00 -8 -5 17 0.88 0.00 -7 -5 17 -0.23 0.00 -6 -5 17 -0.13 0.00 -5 -5 17 0.33 0.00 -4 -5 17 0.04 0.00 -3 -5 17 -0.31 0.00 -2 -5 17 -0.40 0.00 -1 -5 17 -0.65 0.00 0 -5 17 -0.44 0.00 1 -5 17 0.23 0.00 2 -5 17 0.26 0.00 3 -5 17 -0.03 0.00 -12 -4 17 -0.76 0.00 -11 -4 17 -0.77 0.00 -10 -4 17 -0.14 0.00 -9 -4 17 0.72 0.00 -8 -4 17 0.52 0.00 -7 -4 17 -0.30 0.00 -6 -4 17 -0.17 0.00 -5 -4 17 0.21 0.00 -4 -4 17 -0.13 0.00 -3 -4 17 -0.20 0.00 -2 -4 17 -0.06 0.00 -1 -4 17 -0.32 0.00 0 -4 17 -0.08 0.00 1 -4 17 0.41 0.00 2 -4 17 -0.03 0.00 -13 -3 17 -0.59 0.00 -12 -3 17 -0.61 0.00 -11 -3 17 -0.53 0.00 -10 -3 17 -0.39 0.00 -9 -3 17 0.15 0.00 -8 -3 17 -0.05 0.00 -7 -3 17 -0.94 0.00 -6 -3 17 -0.87 0.00 -5 -3 17 -0.33 0.00 -4 -3 17 -0.27 0.00 -3 -3 17 -0.05 0.00 -2 -3 17 -0.17 0.00 -1 -3 17 -0.62 0.00 0 -3 17 0.01 0.00 1 -3 17 0.65 0.00 2 -3 17 -0.03 0.00 -13 -2 17 -0.58 0.00 -12 -2 17 0.72 0.00 -11 -2 17 1.38 0.00 -10 -2 17 0.71 0.00 -9 -2 17 0.23 0.00 -8 -2 17 -0.46 0.00 -7 -2 17 -1.48 0.00 -6 -2 17 -1.44 0.00 -5 -2 17 -0.88 0.00 -4 -2 17 -0.44 0.00 -3 -2 17 0.00 0.00 -2 -2 17 -0.61 0.00 -1 -2 17 -1.39 0.00 0 -2 17 -0.44 0.00 1 -2 17 0.52 0.00 -13 -1 17 -0.63 0.00 -12 -1 17 1.54 0.00 -11 -1 17 2.52 0.00 -10 -1 17 1.44 0.00 -9 -1 17 0.65 0.00 -8 -1 17 0.10 0.00 -7 -1 17 -0.56 0.00 -6 -1 17 -0.74 0.00 -5 -1 17 -0.95 0.00 -4 -1 17 -0.71 0.00 -3 -1 17 0.08 0.00 -2 -1 17 -0.40 0.00 -1 -1 17 -1.27 0.00 0 -1 17 -0.57 0.00 -13 0 17 -1.15 0.00 -12 0 17 0.62 0.00 -11 0 17 1.48 0.00 -10 0 17 1.12 0.00 -9 0 17 1.33 0.00 -8 0 17 1.38 0.00 -7 0 17 0.98 0.00 -6 0 17 0.47 0.00 -5 0 17 -0.47 0.00 -4 0 17 -0.55 0.00 -3 0 17 0.38 0.00 -2 0 17 0.18 0.00 -1 0 17 -0.66 0.00 0 0 17 -0.48 0.00 -13 1 17 -1.19 0.00 -12 1 17 -0.41 0.00 -11 1 17 -0.12 0.00 -10 1 17 0.39 0.00 -9 1 17 1.66 0.00 -8 1 17 1.89 0.00 -7 1 17 1.30 0.00 -6 1 17 0.75 0.00 -5 1 17 -0.02 0.00 -4 1 17 -0.08 0.00 -3 1 17 0.49 0.00 -2 1 17 0.16 0.00 -1 1 17 -0.50 0.00 -12 2 17 -0.18 0.00 -11 2 17 -0.84 0.00 -10 2 17 -0.31 0.00 -9 2 17 1.21 0.00 -8 2 17 1.27 0.00 -7 2 17 0.39 0.00 -6 2 17 -0.07 0.00 -5 2 17 -0.25 0.00 -4 2 17 0.04 0.00 -3 2 17 0.41 0.00 -2 2 17 0.05 0.00 -12 3 17 0.32 0.00 -11 3 17 -0.84 0.00 -10 3 17 -0.51 0.00 -9 3 17 0.84 0.00 -8 3 17 0.74 0.00 -7 3 17 -0.27 0.00 -6 3 17 -0.74 0.00 -5 3 17 -0.64 0.00 -4 3 17 -0.04 0.00 -10 4 17 0.08 0.00 -9 4 17 1.25 0.00 -8 4 17 0.92 0.00 -7 4 17 -0.10 0.00 -6 4 17 -0.55 0.00 -6 -11 18 -0.41 0.00 -5 -11 18 -0.49 0.00 -4 -11 18 -1.04 0.00 -3 -11 18 -1.06 0.00 -2 -11 18 -0.21 0.00 -1 -11 18 0.39 0.00 0 -11 18 0.24 0.00 -7 -10 18 -0.15 0.00 -6 -10 18 -0.68 0.00 -5 -10 18 -0.41 0.00 -4 -10 18 -0.76 0.00 -3 -10 18 -1.23 0.00 -2 -10 18 -0.77 0.00 -1 -10 18 0.12 0.00 0 -10 18 0.32 0.00 1 -10 18 -0.02 0.00 -8 -9 18 1.68 0.00 -7 -9 18 -0.01 0.00 -6 -9 18 -0.56 0.00 -5 -9 18 0.33 0.00 -4 -9 18 0.32 0.00 -3 -9 18 -0.60 0.00 -2 -9 18 -0.71 0.00 -1 -9 18 0.01 0.00 0 -9 18 0.30 0.00 1 -9 18 0.07 0.00 -9 -8 18 1.11 0.00 -8 -8 18 1.33 0.00 -7 -8 18 0.06 0.00 -6 -8 18 0.05 0.00 -5 -8 18 1.16 0.00 -4 -8 18 0.94 0.00 -3 -8 18 -0.14 0.00 -2 -8 18 -0.23 0.00 -1 -8 18 0.32 0.00 0 -8 18 0.43 0.00 1 -8 18 0.27 0.00 -10 -7 18 -0.50 0.00 -9 -7 18 0.66 0.00 -8 -7 18 0.73 0.00 -7 -7 18 -0.16 0.00 -6 -7 18 0.36 0.00 -5 -7 18 1.32 0.00 -4 -7 18 0.69 0.00 -3 -7 18 -0.20 0.00 -2 -7 18 0.03 0.00 -1 -7 18 0.38 0.00 0 -7 18 0.37 0.00 1 -7 18 0.47 0.00 -10 -6 18 0.68 0.00 -9 -6 18 1.59 0.00 -8 -6 18 0.77 0.00 -7 -6 18 -0.55 0.00 -6 -6 18 0.05 0.00 -5 -6 18 0.89 0.00 -4 -6 18 0.15 0.00 -3 -6 18 -0.45 0.00 -2 -6 18 -0.23 0.00 -1 -6 18 -0.30 0.00 0 -6 18 -0.22 0.00 1 -6 18 0.31 0.00 -11 -5 18 0.21 0.00 -10 -5 18 1.30 0.00 -9 -5 18 2.07 0.00 -8 -5 18 0.86 0.00 -7 -5 18 -0.52 0.00 -6 -5 18 0.11 0.00 -5 -5 18 0.65 0.00 -4 -5 18 -0.22 0.00 -3 -5 18 -0.57 0.00 -2 -5 18 -0.44 0.00 -1 -5 18 -0.77 0.00 0 -5 18 -0.57 0.00 1 -5 18 0.00 0.00 -11 -4 18 -0.57 0.00 -10 -4 18 0.07 0.00 -9 -4 18 0.97 0.00 -8 -4 18 0.50 0.00 -7 -4 18 -0.12 0.00 -6 -4 18 0.60 0.00 -5 -4 18 0.64 0.00 -4 -4 18 -0.38 0.00 -3 -4 18 -0.52 0.00 -2 -4 18 -0.34 0.00 -1 -4 18 -0.57 0.00 0 -4 18 -0.31 0.00 -11 -3 18 -0.50 0.00 -10 -3 18 -0.71 0.00 -9 -3 18 -0.12 0.00 -8 -3 18 -0.22 0.00 -7 -3 18 -0.43 0.00 -6 -3 18 0.30 0.00 -5 -3 18 0.34 0.00 -4 -3 18 -0.30 0.00 -3 -3 18 -0.31 0.00 -2 -3 18 -0.42 0.00 -1 -3 18 -0.61 0.00 0 -3 18 -0.17 0.00 -12 -2 18 1.72 0.00 -11 -2 18 1.27 0.00 -10 -2 18 0.02 0.00 -9 -2 18 -0.39 0.00 -8 -2 18 -0.89 0.00 -7 -2 18 -1.14 0.00 -6 -2 18 -0.46 0.00 -5 -2 18 -0.12 0.00 -4 -2 18 -0.08 0.00 -3 -2 18 0.04 0.00 -2 -2 18 -0.54 0.00 -1 -2 18 -0.92 0.00 -12 -1 18 2.63 0.00 -11 -1 18 2.33 0.00 -10 -1 18 0.70 0.00 -9 -1 18 -0.10 0.00 -8 -1 18 -0.57 0.00 -7 -1 18 -0.58 0.00 -6 -1 18 -0.17 0.00 -5 -1 18 -0.24 0.00 -4 -1 18 -0.05 0.00 -3 -1 18 0.42 0.00 -2 -1 18 -0.09 0.00 -11 0 18 1.46 0.00 -10 0 18 0.77 0.00 -9 0 18 0.62 0.00 -8 0 18 0.59 0.00 -7 0 18 0.87 0.00 -6 0 18 0.87 0.00 -5 0 18 -0.03 0.00 -4 0 18 -0.23 0.00 -3 0 18 0.49 0.00 -11 1 18 0.24 0.00 -10 1 18 0.69 0.00 -9 1 18 1.13 0.00 -8 1 18 1.03 0.00 -7 1 18 1.22 0.00 -6 1 18 1.18 0.00 -5 1 18 0.16 0.00 -4 1 18 -0.38 0.00 -10 2 18 0.40 0.00 -9 2 18 0.85 0.00 -8 2 18 0.42 0.00 -7 2 18 0.33 0.00 -6 2 18 0.55 0.00 -5 -9 19 0.36 0.00 -4 -9 19 0.24 0.00 -3 -9 19 -0.79 0.00 -7 -8 19 -0.91 0.00 -6 -8 19 -0.46 0.00 -5 -8 19 0.96 0.00 -4 -8 19 0.84 0.00 -3 -8 19 -0.00 0.00 -2 -8 19 -0.16 0.00 -8 -7 19 0.05 0.00 -7 -7 19 -0.85 0.00 -6 -7 19 0.05 0.00 -5 -7 19 1.07 0.00 -4 -7 19 0.60 0.00 -3 -7 19 0.29 0.00 -2 -7 19 0.44 0.00 -9 -6 19 1.65 0.00 -8 -6 19 0.45 0.00 -7 -6 19 -0.70 0.00 -6 -6 19 0.13 0.00 -5 -6 19 0.59 0.00 -4 -6 19 -0.13 0.00 -3 -6 19 -0.08 0.00 -2 -6 19 0.27 0.00 -9 -5 19 2.00 0.00 -8 -5 19 0.57 0.00 -7 -5 19 -0.48 0.00 -6 -5 19 0.29 0.00 -5 -5 19 0.35 0.00 -4 -5 19 -0.54 0.00 -3 -5 19 -0.54 0.00 -2 -5 19 -0.22 0.00 -9 -4 19 0.79 0.00 -8 -4 19 0.21 0.00 -7 -4 19 -0.00 0.00 -6 -4 19 0.78 0.00 -5 -4 19 0.44 0.00 -4 -4 19 -0.61 0.00 -3 -4 19 -0.75 0.00 -9 -3 19 -0.33 0.00 -8 -3 19 -0.40 0.00 -7 -3 19 -0.12 0.00 -6 -3 19 0.61 0.00 -5 -3 19 0.28 0.00 -4 -3 19 -0.53 0.00 -3 -3 19 -0.62 0.00 -9 -2 19 -0.63 0.00 -8 -2 19 -0.99 0.00 -7 -2 19 -0.77 0.00 -6 -2 19 -0.01 0.00 -5 -2 19 0.05 0.00 -4 -2 19 -0.21 0.00 -8 -1 19 -0.76 0.00 -7 -1 19 -0.49 0.00 -6 -1 19 0.12 0.00 -1 1 0 31.96 0.00 -2 -1 1 4.09 0.00 -1 -1 1 46.77 0.00 0 -1 1 65.95 0.00 1 -1 1 25.96 0.00 -1 0 1 53.72 0.00 0 0 1 87.49 0.00 -1 1 1 23.29 0.00 1 -2 2 -4.42 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 130220) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.000 -0.000 -0.000 311 98 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta -1 1 0 1.931 -2 -1 1 4.052 -1 -1 1 2.573 0 -1 1 1.848 1 -1 1 2.605 -1 0 1 1.864 0 0 1 1.659 -1 1 1 2.486 1 -2 2 4.139 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 3_a.res in P-1 CELL 12.9278 13.5132 14.1184 105.98 108.51 106.13 SPGR P-1 # Solvent Accessible Volume = 312 # Electrons Found in S.A.V. = 98 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.864 0.030 0.105 ! 6.90 eA-3 C102 0.844 0.085 0.027 ! 6.64 eA-3 C103 0.847 0.044 0.071 ! 6.47 eA-3 C104 0.904 0.212-0.004 ! 5.61 eA-3 C105 0.094 0.824 0.105 ! 5.36 eA-3 C106 0.141 0.984 0.084 ! 5.14 eA-3 Q107 0.616 0.094 0.330 ! 3.90 eA-3 Q108 0.378 0.744 0.488 ! 3.76 eA-3 C109 0.028 0.885 0.031 ! 3.37 eA-3 C110 0.034 0.783 0.020 ! 1.98 eA-3 C111 0.094 0.920 0.007 ! 1.65 eA-3 C112 1.000 1.000 0.000 ! 1.17 eA-3 C113 0.940 1.003 0.065 ! 0.89 eA-3 Q114 0.116 0.250 0.250 ! 0.84 eA-3 Q115 0.079 0.909 0.330 ! 0.81 eA-3 Q116 0.722 0.185 0.475 ! 0.80 eA-3 Q117 0.476 0.999 0.279 ! 0.79 eA-3 Q118 0.092 0.480 0.409 ! 0.76 eA-3 Q119 0.928 0.102 0.130 ! 0.75 eA-3 C120 0.107 0.065 0.071 ! 0.75 eA-3 Q121 0.989 0.356 0.406 ! 0.74 eA-3 Q122 0.763 0.503 0.093 ! 0.72 eA-3 Q123 0.659 0.098 0.403 ! 0.70 eA-3 Q124 0.442 0.937 0.179 ! 0.69 eA-3 Q125 0.638 0.153 0.409 ! 0.69 eA-3 Q126 0.313 0.018 0.093 ! 0.69 eA-3 Q127 0.646 0.018 0.403 ! 0.69 eA-3 Q128 0.576 0.281 0.469 ! 0.69 eA-3 Q129 0.500 0.982 0.129 ! 0.69 eA-3 Q130 0.237 0.059 0.029 ! 0.68 eA-3 Q131 0.302 0.016 0.437 ! 0.68 eA-3 C132 0.066 0.977 0.079 ! 0.67 eA-3 Q133 0.218 0.950 0.094 ! 0.67 eA-3 Q134 0.174 0.045 0.170 ! 0.67 eA-3 Q135 0.797 0.901 0.297 ! 0.67 eA-3 Q136 0.801 0.829 0.374 ! 0.66 eA-3 Q137 0.298 0.110 0.011 ! 0.66 eA-3 Q138 0.530 0.081 0.309 ! 0.65 eA-3 Q139 0.942 0.170 0.403 ! 0.65 eA-3 Q140 0.752 0.701 0.313 ! 0.64 eA-3 Q141 0.702 0.125 0.330 ! 0.64 eA-3 Q142 0.545 0.171 0.478 ! 0.64 eA-3 Q143 0.528 0.996 0.425 ! 0.64 eA-3 Q144 0.469 0.044 0.312 ! 0.64 eA-3 Q145 0.726 0.994 0.031 ! 0.63 eA-3 Q146 0.099 0.876 0.371 ! 0.63 eA-3 C147 0.156 0.857 0.077 ! 0.63 eA-3 Q148 0.689 0.037 0.122 ! 0.63 eA-3 Q149 0.175 0.034 0.213 ! 0.63 eA-3 Q150 0.236 0.888 0.439 ! 0.63 eA-3 Q151 0.267 0.611 0.077 ! 0.63 eA-3 Q152 0.309 0.968 0.044 ! 0.63 eA-3 Q153 0.484 0.109 0.299 ! 0.61 eA-3 Q154 0.637 0.081 0.263 ! 0.61 eA-3 Q155 0.709 0.126 0.375 ! 0.61 eA-3 C156 0.897 0.100 0.188 ! 0.61 eA-3 Q157 0.451 1.002 0.479 ! 0.60 eA-3 Q158 0.125 0.087 0.343 ! 0.60 eA-3 Q159 0.703 1.010 0.077 ! 0.60 eA-3 Q160 0.310 0.049 0.046 ! 0.60 eA-3 Q161 0.611 0.236 0.138 ! 0.60 eA-3 Q162 0.513 0.942 0.079 ! 0.59 eA-3 Q163 0.427 0.973 0.212 ! 0.58 eA-3 Q164 0.374 0.928 0.293 ! 0.58 eA-3 Q165 0.373 0.031 0.124 ! 0.57 eA-3 Q166 1.003 0.090 0.107 ! 0.57 eA-3 Q167 0.393 0.880 0.248 ! 0.56 eA-3 Q168 0.328 0.789 0.202 ! 0.56 eA-3 Q169 0.188 0.794 0.046 ! 0.56 eA-3 Q170 0.279 0.059 0.147 ! 0.56 eA-3 Q171 0.250 0.884 0.047 ! 0.55 eA-3 Q172 0.435 0.195 0.217 ! 0.55 eA-3 Q173 0.357 0.029 0.003 ! 0.55 eA-3 Q174 0.535 0.952 0.142 ! 0.55 eA-3 Q175 0.692 0.028 0.179 ! 0.55 eA-3 Q176 0.019 0.150 0.057 ! 0.54 eA-3 Q177 0.596 0.181 0.066 ! 0.54 eA-3 Q178 0.731 0.520 0.221 ! 0.54 eA-3 Q179 0.333 0.028 0.174 ! 0.54 eA-3 Q180 0.507 0.155 0.295 ! 0.54 eA-3 Q181 0.536 0.229 0.484 ! 0.54 eA-3 Q182 0.626 0.066 0.456 ! 0.54 eA-3 Q183 0.596 0.031 0.186 ! 0.54 eA-3 Q184 0.485 0.284 0.159 ! 0.54 eA-3 Q185 0.656 0.218 0.464 ! 0.54 eA-3 Q186 0.199 0.020 0.360 ! 0.53 eA-3 Q187 0.857 0.176 0.074 ! 0.53 eA-3 Q188 0.526 0.946 0.302 ! 0.53 eA-3 Q189 0.289 0.968 0.486 ! 0.53 eA-3 Q190 0.594 0.970 0.419 ! 0.53 eA-3 Q191 0.452 0.093 0.092 ! 0.53 eA-3 Q192 0.563 0.190 0.264 ! 0.53 eA-3 Q193 0.299 0.011 0.251 ! 0.52 eA-3 Q194 0.076 0.035 0.154 ! 0.52 eA-3 Q195 0.221 1.002 0.166 ! 0.52 eA-3 Q196 0.793 0.249 0.485 ! 0.52 eA-3 Q197 0.410 0.966 0.441 ! 0.52 eA-3 Q198 0.158 0.689 0.485 ! 0.52 eA-3 Q199 0.557 0.014 0.289 ! 0.52 eA-3 ) ; _shelx_fab_checksum 88677 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Re Re1 -0.03789(2) 0.58284(2) 0.59592(2) 0.01288(3) Uani d 1 . . Pd Pd1 0.11939(2) 0.64837(2) 0.50923(2) 0.01377(3) Uani d 1 . . Pd Pd2 0.13798(2) 0.50124(2) 0.63029(2) 0.01360(3) Uani d 1 . . P P1 0.27753(4) 0.79978(4) 0.52970(4) 0.01537(9) Uani d 1 . . P P2 0.27280(5) 0.48255(4) 0.77255(4) 0.01634(10) Uani d 1 . . O O1 -0.11990(18) 0.71938(18) 0.74578(16) 0.0433(5) Uani d 1 . . O O2 -0.12746(15) 0.42760(14) 0.70708(13) 0.0266(3) Uani d 1 . . O O3 0.18975(14) 0.70585(13) 0.81880(12) 0.0236(3) Uani d 1 . . O O4 0.03880(14) 0.82425(13) 0.59258(13) 0.0240(3) Uani d 1 . . O O5 0.30356(13) 0.45945(14) 0.53745(13) 0.0236(3) Uani d 1 . . C C1 -0.0874(2) 0.66930(19) 0.69145(18) 0.0246(4) Uani d 1 . . C C2 -0.10429(18) 0.45891(18) 0.64488(17) 0.0198(4) Uani d 1 . . C C3 0.12010(18) 0.64157(17) 0.73175(16) 0.0178(4) Uani d 1 . . C C4 0.03254(17) 0.73328(17) 0.57964(16) 0.0175(4) Uani d 1 . . C C5 0.20750(18) 0.45438(17) 0.51815(16) 0.0174(4) Uani d 1 . . C C6 0.37893(17) 0.75557(17) 0.48099(17) 0.0188(4) Uani d 1 . . C C7 0.4316(2) 0.69504(19) 0.53169(19) 0.0242(4) Uani d 1 . . H H7 0.4156 0.6822 0.5894 0.029 Uiso calc 1 . . C C8 0.5067(2) 0.65387(19) 0.4984(2) 0.0270(5) Uani d 1 . . H H8 0.5409 0.6118 0.5322 0.032 Uiso calc 1 . . C C9 0.5315(2) 0.6744(2) 0.41544(19) 0.0283(5) Uani d 1 . . H H9 0.5830 0.6464 0.3924 0.034 Uiso calc 1 . . C C10 0.4819(2) 0.7353(2) 0.36630(19) 0.0278(5) Uani d 1 . . H H10 0.5008 0.7504 0.3106 0.033 Uiso calc 1 . . C C11 0.40389(18) 0.77520(18) 0.39750(17) 0.0215(4) Uani d 1 . . H H11 0.3683 0.8154 0.3619 0.026 Uiso calc 1 . . C C12 0.38172(18) 0.90224(17) 0.66794(16) 0.0180(4) Uani d 1 . . C C13 0.34659(19) 0.91169(18) 0.75257(17) 0.0216(4) Uani d 1 . . H H13 0.2686 0.8649 0.7381 0.026 Uiso calc 1 . . C C14 0.4253(2) 0.9896(2) 0.85853(18) 0.0264(5) Uani d 1 . . H H14 0.4004 0.9956 0.9156 0.032 Uiso calc 1 . . C C15 0.5392(2) 1.0578(2) 0.88081(19) 0.0299(5) Uani d 1 . . H H15 0.5922 1.1113 0.9527 0.036 Uiso calc 1 . . C C16 0.5758(2) 1.0476(2) 0.7971(2) 0.0292(5) Uani d 1 . . H H16 0.6544 1.0935 0.8122 0.035 Uiso calc 1 . . C C17 0.49795(19) 0.97081(18) 0.69209(18) 0.0230(4) Uani d 1 . . H H17 0.5237 0.9645 0.6356 0.028 Uiso calc 1 . . C C18 0.22924(18) 0.88071(17) 0.45395(16) 0.0184(4) Uani d 1 . . C C19 0.3060(2) 0.98359(18) 0.46489(18) 0.0229(4) Uani d 1 . . H H19 0.3875 1.0152 0.5148 0.027 Uiso calc 1 . . C C20 0.2634(2) 1.0399(2) 0.4029(2) 0.0281(5) Uani d 1 . . H H20 0.3162 1.1093 0.4102 0.034 Uiso calc 1 . . C C21 0.1449(2) 0.9955(2) 0.3312(2) 0.0347(6) Uani d 1 . . H H21 0.1161 1.0346 0.2897 0.042 Uiso calc 1 . . C C22 0.0676(2) 0.8933(3) 0.3198(2) 0.0387(6) Uani d 1 . . H H22 -0.0139 0.8622 0.2699 0.046 Uiso calc 1 . . C C23 0.1098(2) 0.8368(2) 0.3815(2) 0.0282(5) Uani d 1 . . H H23 0.0566 0.7676 0.3742 0.034 Uiso calc 1 . . C C24 0.42622(18) 0.57138(19) 0.80973(17) 0.0208(4) Uani d 1 . . C C25 0.5207(2) 0.5376(2) 0.8357(2) 0.0294(5) Uani d 1 . . H H25 0.5070 0.4651 0.8366 0.035 Uiso calc 1 . . C C26 0.6346(2) 0.6093(2) 0.8602(2) 0.0401(6) Uani d 1 . . H H26 0.6982 0.5855 0.8774 0.048 Uiso calc 1 . . C C27 0.6561(2) 0.7155(3) 0.8598(2) 0.0409(6) Uani d 1 . . H H27 0.7342 0.7642 0.8765 0.049 Uiso calc 1 . . C C28 0.5630(2) 0.7502(3) 0.8347(3) 0.0415(7) Uani d 1 . . H H28 0.5776 0.8233 0.8353 0.050 Uiso calc 1 . . C C29 0.4486(2) 0.6779(2) 0.8087(2) 0.0326(5) Uani d 1 . . H H29 0.3850 0.7015 0.7901 0.039 Uiso calc 1 . . C C30 0.26705(19) 0.34177(18) 0.75156(17) 0.0199(4) Uani d 1 . . C C31 0.3181(2) 0.3138(2) 0.83814(19) 0.0296(5) Uani d 1 . . H H31 0.3604 0.3699 0.9103 0.036 Uiso calc 1 . . C C32 0.3073(3) 0.2043(2) 0.8192(2) 0.0365(6) Uani d 1 . . H H32 0.3425 0.1860 0.8784 0.044 Uiso calc 1 . . C C33 0.2453(2) 0.1214(2) 0.7143(2) 0.0335(5) Uani d 1 . . H H33 0.2382 0.0465 0.7018 0.040 Uiso calc 1 . . C C34 0.1937(2) 0.1477(2) 0.6279(2) 0.0280(5) Uani d 1 . . H H34 0.1506 0.0909 0.5561 0.034 Uiso calc 1 . . C C35 0.20507(19) 0.25749(18) 0.64649(17) 0.0213(4) Uani d 1 . . H H35 0.1702 0.2754 0.5869 0.026 Uiso calc 1 . . C C36 0.25498(19) 0.52324(18) 0.89861(16) 0.0201(4) Uani d 1 . . C C37 0.1507(2) 0.4569(2) 0.8988(2) 0.0303(5) Uani d 1 . . H H37 0.0943 0.3913 0.8359 0.036 Uiso calc 1 . . C C38 0.1295(3) 0.4865(3) 0.9907(2) 0.0414(7) Uani d 1 . . H H38 0.0592 0.4403 0.9910 0.050 Uiso calc 1 . . C C39 0.2099(3) 0.5825(3) 1.0819(2) 0.0443(7) Uani d 1 . . H H39 0.1948 0.6030 1.1446 0.053 Uiso calc 1 . . C C40 0.3120(3) 0.6484(2) 1.0815(2) 0.0407(7) Uani d 1 . . H H40 0.3671 0.7148 1.1441 0.049 Uiso calc 1 . . C C41 0.3356(2) 0.6192(2) 0.99088(18) 0.0277(5) Uani d 1 . . H H41 0.4070 0.6649 0.9920 0.033 Uiso calc 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 Re1 0.01245(4) 0.01357(4) 0.01647(4) 0.00659(3) 0.00863(3) 0.00710(3) Pd1 0.01249(7) 0.01311(7) 0.01861(7) 0.00468(5) 0.00858(5) 0.00854(5) Pd2 0.01236(7) 0.01464(7) 0.01648(7) 0.00662(5) 0.00670(5) 0.00807(5) P1 0.0134(2) 0.0141(2) 0.0215(2) 0.00506(18) 0.00935(18) 0.00943(19) P2 0.0163(2) 0.0175(2) 0.0174(2) 0.00879(19) 0.00679(18) 0.00836(19) O1 0.0443(11) 0.0454(11) 0.0439(11) 0.0246(9) 0.0282(9) 0.0054(9) O2 0.0308(8) 0.0263(8) 0.0236(7) 0.0053(7) 0.0156(7) 0.0124(6) O3 0.0248(8) 0.0196(7) 0.0221(7) 0.0100(6) 0.0058(6) 0.0062(6) O4 0.0241(8) 0.0162(7) 0.0341(8) 0.0097(6) 0.0128(7) 0.0111(6) O5 0.0180(7) 0.0314(8) 0.0300(8) 0.0145(6) 0.0135(6) 0.0156(7) C1 0.0216(10) 0.0260(11) 0.0263(10) 0.0104(9) 0.0120(9) 0.0075(9) C2 0.0168(9) 0.0221(10) 0.0220(9) 0.0069(8) 0.0104(8) 0.0090(8) C3 0.0190(9) 0.0182(9) 0.0213(9) 0.0089(8) 0.0109(8) 0.0109(8) C4 0.0138(8) 0.0190(9) 0.0199(9) 0.0070(7) 0.0074(7) 0.0073(7) C5 0.0190(9) 0.0161(9) 0.0218(9) 0.0082(7) 0.0109(8) 0.0101(7) C6 0.0142(9) 0.0151(9) 0.0270(10) 0.0041(7) 0.0108(8) 0.0079(8) C7 0.0234(10) 0.0231(10) 0.0361(12) 0.0112(9) 0.0180(9) 0.0177(9) C8 0.0252(11) 0.0224(11) 0.0411(13) 0.0132(9) 0.0172(10) 0.0163(10) C9 0.0222(11) 0.0284(12) 0.0331(12) 0.0127(9) 0.0131(9) 0.0063(9) C10 0.0257(11) 0.0367(13) 0.0256(10) 0.0144(10) 0.0157(9) 0.0113(9) C11 0.0174(9) 0.0242(10) 0.0233(10) 0.0077(8) 0.0092(8) 0.0104(8) C12 0.0175(9) 0.0154(9) 0.0226(9) 0.0069(7) 0.0079(8) 0.0100(7) C13 0.0216(10) 0.0218(10) 0.0255(10) 0.0108(8) 0.0098(8) 0.0132(8) C14 0.0305(12) 0.0291(11) 0.0236(10) 0.0146(10) 0.0112(9) 0.0139(9) C15 0.0316(12) 0.0213(11) 0.0251(11) 0.0071(9) 0.0031(9) 0.0071(9) C16 0.0219(11) 0.0220(11) 0.0326(12) 0.0024(9) 0.0058(9) 0.0089(9) C17 0.0201(10) 0.0196(10) 0.0287(10) 0.0060(8) 0.0104(8) 0.0110(8) C18 0.0200(9) 0.0191(9) 0.0228(9) 0.0097(8) 0.0122(8) 0.0120(8) C19 0.0243(10) 0.0201(10) 0.0284(10) 0.0082(8) 0.0143(9) 0.0126(8) C20 0.0370(13) 0.0227(11) 0.0358(12) 0.0133(10) 0.0215(10) 0.0190(10) C21 0.0403(14) 0.0394(14) 0.0441(14) 0.0236(12) 0.0217(12) 0.0318(12) C22 0.0243(12) 0.0525(17) 0.0478(15) 0.0158(12) 0.0116(11) 0.0357(14) C23 0.0199(10) 0.0316(12) 0.0356(12) 0.0069(9) 0.0106(9) 0.0219(10) C24 0.0159(9) 0.0252(10) 0.0209(9) 0.0081(8) 0.0070(8) 0.0097(8) C25 0.0229(11) 0.0282(12) 0.0347(12) 0.0144(9) 0.0076(9) 0.0103(10) C26 0.0217(12) 0.0435(15) 0.0497(16) 0.0166(11) 0.0105(11) 0.0130(13) C27 0.0200(11) 0.0465(16) 0.0527(16) 0.0072(11) 0.0150(11) 0.0218(14) C28 0.0262(13) 0.0395(15) 0.0630(18) 0.0097(11) 0.0167(12) 0.0322(14) C29 0.0216(11) 0.0350(13) 0.0496(15) 0.0127(10) 0.0150(11) 0.0278(12) C30 0.0208(10) 0.0204(10) 0.0236(10) 0.0118(8) 0.0100(8) 0.0115(8) C31 0.0352(13) 0.0260(11) 0.0273(11) 0.0163(10) 0.0071(10) 0.0134(9) C32 0.0438(15) 0.0329(13) 0.0403(14) 0.0248(12) 0.0120(12) 0.0223(11) C33 0.0376(13) 0.0249(12) 0.0465(14) 0.0204(11) 0.0179(12) 0.0183(11) C34 0.0304(12) 0.0219(11) 0.0335(12) 0.0132(9) 0.0152(10) 0.0087(9) C35 0.0213(10) 0.0202(10) 0.0238(10) 0.0097(8) 0.0098(8) 0.0093(8) C36 0.0226(10) 0.0250(10) 0.0195(9) 0.0154(8) 0.0091(8) 0.0120(8) C37 0.0246(11) 0.0393(14) 0.0319(12) 0.0155(10) 0.0143(10) 0.0157(10) C38 0.0430(16) 0.0624(19) 0.0491(16) 0.0326(15) 0.0350(14) 0.0348(15) C39 0.076(2) 0.0585(19) 0.0360(14) 0.0490(18) 0.0393(15) 0.0307(14) C40 0.068(2) 0.0340(14) 0.0219(11) 0.0274(14) 0.0168(12) 0.0101(10) C41 0.0364(13) 0.0240(11) 0.0215(10) 0.0124(10) 0.0105(9) 0.0094(9) 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' 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' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Pd1 Re1 Pd1 . 2_566 99.105(5) ? Pd1 Re1 Pd2 . 2_566 65.413(5) ? Pd1 Re1 Pd2 2_566 2_566 64.596(5) ? Pd1 Re1 Pd2 . . 65.131(5) ? Pd2 Re1 Pd1 . 2_566 65.445(5) ? Pd2 Re1 Pd2 . 2_566 99.238(5) ? C1 Re1 Pd1 . . 131.04(7) ? C1 Re1 Pd1 . 2_566 129.69(7) ? C1 Re1 Pd2 . . 133.48(7) ? C1 Re1 Pd2 . 2_566 127.28(7) ? C1 Re1 C2 . . 83.99(9) ? C1 Re1 C3 . . 85.84(9) ? C1 Re1 C4 . . 83.85(9) ? C1 Re1 C5 . 2_566 81.63(9) ? C2 Re1 Pd1 . . 141.37(6) ? C2 Re1 Pd1 . 2_566 50.76(6) ? C2 Re1 Pd2 . . 78.91(6) ? C2 Re1 Pd2 . 2_566 109.51(6) ? C2 Re1 C3 . . 87.43(8) ? C2 Re1 C4 . . 166.84(8) ? C2 Re1 C5 . 2_566 91.78(8) ? C3 Re1 Pd1 . 2_566 109.34(6) ? C3 Re1 Pd1 . . 80.75(6) ? C3 Re1 Pd2 . . 50.73(6) ? C3 Re1 Pd2 . 2_566 143.08(6) ? C3 Re1 C4 . . 86.69(8) ? C3 Re1 C5 . 2_566 167.46(8) ? C4 Re1 Pd1 . . 48.71(5) ? C4 Re1 Pd1 . 2_566 142.40(5) ? C4 Re1 Pd2 . 2_566 82.00(5) ? C4 Re1 Pd2 . . 106.14(5) ? C5 Re1 Pd1 2_566 . 107.18(6) ? C5 Re1 Pd1 2_566 2_566 79.46(5) ? C5 Re1 Pd2 2_566 . 141.24(5) ? C5 Re1 Pd2 2_566 2_566 48.43(5) ? C5 Re1 C4 2_566 . 91.42(8) ? Re1 Pd1 Re1 . 2_566 80.894(5) ? Re1 Pd1 Pd2 2_566 . 57.781(5) ? Re1 Pd1 Pd2 2_566 2_566 57.011(4) ? Re1 Pd1 Pd2 . . 57.477(4) ? Re1 Pd1 Pd2 . 2_566 57.681(5) ? Pd2 Pd1 Pd2 . 2_566 90.135(6) ? P1 Pd1 Re1 . 2_566 133.608(14) ? P1 Pd1 Re1 . . 143.861(14) ? P1 Pd1 Pd2 . 2_566 143.699(14) ? P1 Pd1 Pd2 . . 125.624(14) ? C2 Pd1 Re1 2_566 2_566 47.26(6) ? C2 Pd1 Re1 2_566 . 122.58(6) ? C2 Pd1 Pd2 2_566 2_566 72.07(5) ? C2 Pd1 Pd2 2_566 . 100.12(6) ? C2 Pd1 P1 2_566 . 93.27(6) ? C4 Pd1 Re1 . . 48.82(6) ? C4 Pd1 Re1 . 2_566 125.79(6) ? C4 Pd1 Pd2 . . 99.39(6) ? C4 Pd1 Pd2 . 2_566 76.94(5) ? C4 Pd1 P1 . . 100.27(6) ? C4 Pd1 C2 . 2_566 143.15(8) ? Re1 Pd2 Re1 . 2_566 80.762(5) ? Re1 Pd2 Pd1 . 2_566 57.545(5) ? Re1 Pd2 Pd1 2_566 . 57.623(5) ? Re1 Pd2 Pd1 . . 57.392(5) ? Re1 Pd2 Pd1 2_566 2_566 56.904(4) ? Pd1 Pd2 Pd1 . 2_566 89.865(6) ? P2 Pd2 Re1 . 2_566 139.454(14) ? P2 Pd2 Re1 . . 138.742(14) ? P2 Pd2 Pd1 . 2_566 128.138(15) ? P2 Pd2 Pd1 . . 141.995(15) ? C3 Pd2 Re1 . . 47.70(5) ? C3 Pd2 Re1 . 2_566 123.96(5) ? C3 Pd2 Pd1 . 2_566 99.53(5) ? C3 Pd2 Pd1 . . 74.39(5) ? C3 Pd2 P2 . . 96.08(6) ? C5 Pd2 Re1 . . 124.34(6) ? C5 Pd2 Re1 . 2_566 48.21(6) ? C5 Pd2 Pd1 . 2_566 99.26(6) ? C5 Pd2 Pd1 . . 74.81(6) ? C5 Pd2 P2 . . 96.36(6) ? C5 Pd2 C3 . . 143.64(8) ? C6 P1 Pd1 . . 112.32(7) ? C6 P1 C12 . . 100.69(9) ? C12 P1 Pd1 . . 117.97(7) ? C18 P1 Pd1 . . 112.89(7) ? C18 P1 C6 . . 105.65(10) ? C18 P1 C12 . . 105.98(9) ? C24 P2 Pd2 . . 111.89(7) ? C30 P2 Pd2 . . 116.83(7) ? C30 P2 C24 . . 106.51(10) ? C30 P2 C36 . . 101.65(10) ? C36 P2 Pd2 . . 114.10(7) ? C36 P2 C24 . . 104.65(10) ? O1 C1 Re1 . . 178.1(2) ? Re1 C2 Pd1 . 2_566 81.98(7) ? O2 C2 Re1 . . 152.98(18) ? O2 C2 Pd1 . 2_566 124.90(17) ? Re1 C3 Pd2 . . 81.57(7) ? O3 C3 Re1 . . 152.27(17) ? O3 C3 Pd2 . . 126.08(16) ? Pd1 C4 Re1 . . 82.47(7) ? O4 C4 Re1 . . 149.43(17) ? O4 C4 Pd1 . . 128.10(16) ? Re1 C5 Pd2 2_566 . 83.36(7) ? O5 C5 Re1 . 2_566 149.52(17) ? O5 C5 Pd2 . . 127.10(16) ? C7 C6 P1 . . 115.78(16) ? C11 C6 P1 . . 124.87(17) ? C11 C6 C7 . . 119.32(19) ? C6 C7 H7 . . 119.7 ? C8 C7 C6 . . 120.6(2) ? C8 C7 H7 . . 119.7 ? C7 C8 H8 . . 120.2 ? C7 C8 C9 . . 119.6(2) ? C9 C8 H8 . . 120.2 ? C8 C9 H9 . . 119.9 ? C10 C9 C8 . . 120.3(2) ? C10 C9 H9 . . 119.9 ? C9 C10 H10 . . 119.7 ? C9 C10 C11 . . 120.7(2) ? C11 C10 H10 . . 119.7 ? C6 C11 C10 . . 119.5(2) ? C6 C11 H11 . . 120.3 ? C10 C11 H11 . . 120.3 ? C13 C12 P1 . . 119.88(16) ? C13 C12 C17 . . 118.49(19) ? C17 C12 P1 . . 121.62(16) ? C12 C13 H13 . . 119.8 ? C12 C13 C14 . . 120.4(2) ? C14 C13 H13 . . 119.8 ? C13 C14 H14 . . 119.8 ? C15 C14 C13 . . 120.4(2) ? C15 C14 H14 . . 119.8 ? C14 C15 H15 . . 120.2 ? C14 C15 C16 . . 119.6(2) ? C16 C15 H15 . . 120.2 ? C15 C16 H16 . . 119.9 ? C17 C16 C15 . . 120.2(2) ? C17 C16 H16 . . 119.9 ? C12 C17 H17 . . 119.5 ? C16 C17 C12 . . 120.9(2) ? C16 C17 H17 . . 119.5 ? C19 C18 P1 . . 123.40(16) ? C23 C18 P1 . . 117.73(16) ? C23 C18 C19 . . 118.9(2) ? C18 C19 H19 . . 119.8 ? C20 C19 C18 . . 120.3(2) ? C20 C19 H19 . . 119.8 ? C19 C20 H20 . . 119.8 ? C21 C20 C19 . . 120.3(2) ? C21 C20 H20 . . 119.8 ? C20 C21 H21 . . 120.0 ? C20 C21 C22 . . 119.9(2) ? C22 C21 H21 . . 120.0 ? C21 C22 H22 . . 120.0 ? C23 C22 C21 . . 119.9(2) ? C23 C22 H22 . . 120.0 ? C18 C23 C22 . . 120.6(2) ? C18 C23 H23 . . 119.7 ? C22 C23 H23 . . 119.7 ? C25 C24 P2 . . 123.95(18) ? C29 C24 P2 . . 117.27(17) ? C29 C24 C25 . . 118.8(2) ? C24 C25 H25 . . 119.8 ? C26 C25 C24 . . 120.3(2) ? C26 C25 H25 . . 119.8 ? C25 C26 H26 . . 119.8 ? C27 C26 C25 . . 120.5(2) ? C27 C26 H26 . . 119.8 ? C26 C27 H27 . . 120.2 ? C26 C27 C28 . . 119.7(2) ? C28 C27 H27 . . 120.2 ? C27 C28 H28 . . 120.0 ? C27 C28 C29 . . 119.9(3) ? C29 C28 H28 . . 120.0 ? C24 C29 H29 . . 119.6 ? C28 C29 C24 . . 120.8(2) ? C28 C29 H29 . . 119.6 ? C31 C30 P2 . . 122.07(17) ? C35 C30 P2 . . 119.19(16) ? C35 C30 C31 . . 118.7(2) ? C30 C31 H31 . . 119.9 ? C32 C31 C30 . . 120.3(2) ? C32 C31 H31 . . 119.9 ? C31 C32 H32 . . 119.8 ? C31 C32 C33 . . 120.5(2) ? C33 C32 H32 . . 119.8 ? C32 C33 H33 . . 120.0 ? C34 C33 C32 . . 119.9(2) ? C34 C33 H33 . . 120.0 ? C33 C34 H34 . . 120.1 ? C33 C34 C35 . . 119.8(2) ? C35 C34 H34 . . 120.1 ? C30 C35 H35 . . 119.6 ? C34 C35 C30 . . 120.9(2) ? C34 C35 H35 . . 119.6 ? C37 C36 P2 . . 117.43(17) ? C41 C36 P2 . . 123.41(18) ? C41 C36 C37 . . 119.1(2) ? C36 C37 H37 . . 119.9 ? C38 C37 C36 . . 120.1(2) ? C38 C37 H37 . . 119.9 ? C37 C38 H38 . . 119.8 ? C39 C38 C37 . . 120.4(3) ? C39 C38 H38 . . 119.8 ? C38 C39 H39 . . 120.2 ? C40 C39 C38 . . 119.6(2) ? C40 C39 H39 . . 120.2 ? C39 C40 H40 . . 119.6 ? C39 C40 C41 . . 120.8(3) ? C41 C40 H40 . . 119.6 ? C36 C41 C40 . . 120.0(3) ? C36 C41 H41 . . 120.0 ? C40 C41 H41 . . 120.0 ? 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 Re1 Pd1 2_566 2.77475(19) ? Re1 Pd1 . 2.75553(17) ? Re1 Pd2 2_566 2.77959(19) ? Re1 Pd2 . 2.75816(17) ? Re1 C1 . 1.921(2) ? Re1 C2 . 2.058(2) ? Re1 C3 . 2.062(2) ? Re1 C4 . 2.092(2) ? Re1 C5 2_566 2.087(2) ? Pd1 Re1 2_566 2.77473(19) ? Pd1 Pd2 . 2.9678(2) ? Pd1 Pd2 2_566 2.9909(2) ? Pd1 P1 . 2.3291(5) ? Pd1 C2 2_566 2.170(2) ? Pd1 C4 . 2.088(2) ? Pd2 Re1 2_566 2.77958(19) ? Pd2 Pd1 2_566 2.9910(2) ? Pd2 P2 . 2.3317(5) ? Pd2 C3 . 2.158(2) ? Pd2 C5 . 2.094(2) ? P1 C6 . 1.825(2) ? P1 C12 . 1.830(2) ? P1 C18 . 1.825(2) ? P2 C24 . 1.822(2) ? P2 C30 . 1.819(2) ? P2 C36 . 1.821(2) ? O1 C1 . 1.140(3) ? O2 C2 . 1.158(3) ? O3 C3 . 1.162(2) ? O4 C4 . 1.167(3) ? O5 C5 . 1.161(2) ? C2 Pd1 2_566 2.170(2) ? C5 Re1 2_566 2.087(2) ? C6 C7 . 1.403(3) ? C6 C11 . 1.389(3) ? C7 H7 . 0.9500 ? C7 C8 . 1.385(3) ? C8 H8 . 0.9500 ? C8 C9 . 1.385(3) ? C9 H9 . 0.9500 ? C9 C10 . 1.376(3) ? C10 H10 . 0.9500 ? C10 C11 . 1.398(3) ? C11 H11 . 0.9500 ? C12 C13 . 1.394(3) ? C12 C17 . 1.400(3) ? C13 H13 . 0.9500 ? C13 C14 . 1.397(3) ? C14 H14 . 0.9500 ? C14 C15 . 1.381(3) ? C15 H15 . 0.9500 ? C15 C16 . 1.394(4) ? C16 H16 . 0.9500 ? C16 C17 . 1.383(3) ? C17 H17 . 0.9500 ? C18 C19 . 1.400(3) ? C18 C23 . 1.391(3) ? C19 H19 . 0.9500 ? C19 C20 . 1.393(3) ? C20 H20 . 0.9500 ? C20 C21 . 1.379(4) ? C21 H21 . 0.9500 ? C21 C22 . 1.393(4) ? C22 H22 . 0.9500 ? C22 C23 . 1.392(3) ? C23 H23 . 0.9500 ? C24 C25 . 1.398(3) ? C24 C29 . 1.393(3) ? C25 H25 . 0.9500 ? C25 C26 . 1.387(4) ? C26 H26 . 0.9500 ? C26 C27 . 1.385(4) ? C27 H27 . 0.9500 ? C27 C28 . 1.389(4) ? C28 H28 . 0.9500 ? C28 C29 . 1.390(3) ? C29 H29 . 0.9500 ? C30 C31 . 1.398(3) ? C30 C35 . 1.396(3) ? C31 H31 . 0.9500 ? C31 C32 . 1.386(3) ? C32 H32 . 0.9500 ? C32 C33 . 1.387(4) ? C33 H33 . 0.9500 ? C33 C34 . 1.383(4) ? C34 H34 . 0.9500 ? C34 C35 . 1.390(3) ? C35 H35 . 0.9500 ? C36 C37 . 1.398(3) ? C36 C41 . 1.386(3) ? C37 H37 . 0.9500 ? C37 C38 . 1.386(4) ? C38 H38 . 0.9500 ? C38 C39 . 1.379(5) ? C39 H39 . 0.9500 ? C39 C40 . 1.374(5) ? C40 H40 . 0.9500 ? C40 C41 . 1.386(3) ? C41 H41 . 0.9500 ? 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 C9 H9 O5 2_666 0.95 2.49 3.188(3) 130 C39 H39 O2 2_567 0.95 2.60 3.491(4) 157 C20 H20 Cg1 2_676 0.95 2.84 3.635(3) 142 C34 H34 Cg3 1_545 0.95 2.90 3.683(3) 140 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 Pd1 P1 C6 C7 . . . . -58.98(17) ? Pd1 P1 C6 C11 . . . . 119.34(17) ? Pd1 P1 C12 C13 . . . . -21.58(19) ? Pd1 P1 C12 C17 . . . . 157.12(15) ? Pd1 P1 C18 C19 . . . . 171.11(16) ? Pd1 P1 C18 C23 . . . . -9.1(2) ? Pd2 P2 C24 C25 . . . . -139.46(18) ? Pd2 P2 C24 C29 . . . . 38.6(2) ? Pd2 P2 C30 C31 . . . . -162.18(17) ? Pd2 P2 C30 C35 . . . . 14.8(2) ? Pd2 P2 C36 C37 . . . . 66.91(19) ? Pd2 P2 C36 C41 . . . . -109.26(18) ? P1 C6 C7 C8 . . . . 177.66(18) ? P1 C6 C11 C10 . . . . -178.91(17) ? P1 C12 C13 C14 . . . . 179.96(17) ? P1 C12 C17 C16 . . . . -179.77(18) ? P1 C18 C19 C20 . . . . 178.85(17) ? P1 C18 C23 C22 . . . . -178.9(2) ? P2 C24 C25 C26 . . . . 178.2(2) ? P2 C24 C29 C28 . . . . -179.2(2) ? P2 C30 C31 C32 . . . . 177.2(2) ? P2 C30 C35 C34 . . . . -176.80(17) ? P2 C36 C37 C38 . . . . -177.0(2) ? P2 C36 C41 C40 . . . . 175.83(19) ? C6 P1 C12 C13 . . . . -144.12(17) ? C6 P1 C12 C17 . . . . 34.58(19) ? C6 P1 C18 C19 . . . . -65.8(2) ? C6 P1 C18 C23 . . . . 114.00(18) ? C6 C7 C8 C9 . . . . 1.1(4) ? C7 C6 C11 C10 . . . . -0.6(3) ? C7 C8 C9 C10 . . . . 0.0(4) ? C8 C9 C10 C11 . . . . -1.4(4) ? C9 C10 C11 C6 . . . . 1.7(3) ? C11 C6 C7 C8 . . . . -0.8(3) ? C12 P1 C6 C7 . . . . 67.42(18) ? C12 P1 C6 C11 . . . . -114.25(19) ? C12 P1 C18 C19 . . . . 40.5(2) ? C12 P1 C18 C23 . . . . -139.70(18) ? C12 C13 C14 C15 . . . . -0.3(3) ? C13 C12 C17 C16 . . . . -1.1(3) ? C13 C14 C15 C16 . . . . -0.8(4) ? C14 C15 C16 C17 . . . . 1.0(4) ? C15 C16 C17 C12 . . . . 0.0(4) ? C17 C12 C13 C14 . . . . 1.2(3) ? C18 P1 C6 C7 . . . . 177.54(16) ? C18 P1 C6 C11 . . . . -4.1(2) ? C18 P1 C12 C13 . . . . 106.03(18) ? C18 P1 C12 C17 . . . . -75.28(19) ? C18 C19 C20 C21 . . . . 0.8(4) ? C19 C18 C23 C22 . . . . 0.9(4) ? C19 C20 C21 C22 . . . . -0.6(4) ? C20 C21 C22 C23 . . . . 0.6(4) ? C21 C22 C23 C18 . . . . -0.8(4) ? C23 C18 C19 C20 . . . . -0.9(3) ? C24 P2 C30 C31 . . . . 72.0(2) ? C24 P2 C30 C35 . . . . -111.09(18) ? C24 P2 C36 C37 . . . . -170.48(18) ? C24 P2 C36 C41 . . . . 13.4(2) ? C24 C25 C26 C27 . . . . 0.3(4) ? C25 C24 C29 C28 . . . . -1.0(4) ? C25 C26 C27 C28 . . . . 0.1(5) ? C26 C27 C28 C29 . . . . -0.9(5) ? C27 C28 C29 C24 . . . . 1.4(5) ? C29 C24 C25 C26 . . . . 0.1(4) ? C30 P2 C24 C25 . . . . -10.7(2) ? C30 P2 C24 C29 . . . . 167.39(19) ? C30 P2 C36 C37 . . . . -59.76(19) ? C30 P2 C36 C41 . . . . 124.07(19) ? C30 C31 C32 C33 . . . . -0.3(4) ? C31 C30 C35 C34 . . . . 0.2(3) ? C31 C32 C33 C34 . . . . -0.1(4) ? C32 C33 C34 C35 . . . . 0.5(4) ? C33 C34 C35 C30 . . . . -0.6(4) ? C35 C30 C31 C32 . . . . 0.2(4) ? C36 P2 C24 C25 . . . . 96.5(2) ? C36 P2 C24 C29 . . . . -85.4(2) ? C36 P2 C30 C31 . . . . -37.3(2) ? C36 P2 C30 C35 . . . . 139.62(18) ? C36 C37 C38 C39 . . . . 1.1(4) ? C37 C36 C41 C40 . . . . -0.3(3) ? C37 C38 C39 C40 . . . . -0.6(4) ? C38 C39 C40 C41 . . . . -0.4(4) ? C39 C40 C41 C36 . . . . 0.8(4) ? C41 C36 C37 C38 . . . . -0.7(4) ? _cod_database_fobs_code 2243920