#------------------------------------------------------------------------------ #$Date: 2021-11-03 23:21:03 +0200 (Wed, 03 Nov 2021) $ #$Revision: 270262 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519122.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4519122 loop_ _publ_author_name 'Coffey, Belle' 'Clough, Lily' 'Bartkus, Daphne D.' 'McClellan, Ian C.' 'Greenberg, Matthew W.' 'LaFratta, Christopher N.' 'Tanski, Joseph M.' 'Anderson, Craig M.' _publ_section_title ; Photophysical Properties of Cyclometalated Platinum(II) Diphosphine Compounds in the Solid State and in PMMA Films. ; _journal_issue 42 _journal_name_full 'ACS omega' _journal_page_first 28316 _journal_page_last 28325 _journal_paper_doi 10.1021/acsomega.1c04509 _journal_volume 6 _journal_year 2021 _chemical_formula_moiety 'C45 H36 N P2 Pt S, Cl O4, C3 H6 O' _chemical_formula_sum 'C48 H42 Cl N O5 P2 Pt S' _chemical_formula_weight 1037.36 _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 _atom_sites_solution_secondary difmap _cell_angle_alpha 70.1030(10) _cell_angle_beta 86.5520(10) _cell_angle_gamma 65.4530(10) _cell_formula_units_Z 2 _cell_length_a 12.2464(9) _cell_length_b 12.8292(10) _cell_length_c 15.9630(12) _cell_measurement_reflns_used 9771 _cell_measurement_temperature 125.(2) _cell_measurement_theta_max 30.5108 _cell_measurement_theta_min 2.1810 _cell_volume 2135.4(3) _computing_cell_refinement 'SAINT V8.40A (Bruker Nano, Inc., 2019)' _computing_data_collection 'Bruker Instrument Service v2019.9.0.0' _computing_data_reduction 'SAINT V8.40A (Bruker Nano, Inc., 2019)' _computing_molecular_graphics 'SHELXTL2014 (Sheldrick, 2008)' _computing_publication_material 'SHELXTL2014 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 125(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0396 _diffrn_reflns_av_unetI/netI 0.0370 _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 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 53742 _diffrn_reflns_theta_full 30.57 _diffrn_reflns_theta_max 30.57 _diffrn_reflns_theta_min 1.84 _exptl_absorpt_coefficient_mu 3.521 _exptl_absorpt_correction_T_max 0.87 _exptl_absorpt_correction_T_min 0.67 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.613 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1036 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.040 _refine_diff_density_max 1.187 _refine_diff_density_min -0.619 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 627 _refine_ls_number_reflns 12961 _refine_ls_number_restraints 373 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0337 _refine_ls_R_factor_gt 0.0262 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.2256P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0547 _refine_ls_wR_factor_ref 0.0577 _reflns_number_gt 11447 _reflns_number_total 12961 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c04509_si_002.cif _cod_data_source_block CA2649Pt _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 4519122 _shelx_res_file ; TITL CA2649Pt_a.res in P-1 CA2649Pt_a.res created by SHELXL-2017/1 at 14:49:22 on 13-Jul-2021 REM Old TITL CA2649Pt in P1 REM SHELXT solution in P-1 REM R1 0.067, Rweak 0.009, Alpha 0.061, Orientation as input REM Formula found by SHELXT: C49 Cl3 N2 O3 Pt S CELL 0.71073 12.2464 12.8292 15.9630 70.103 86.552 65.453 ZERR 2.000 0.0009 0.0010 0.0012 0.001 0.001 0.001 LATT 1 SFAC C H CL N O P PT S UNIT 96 84 2 2 10 4 2 2 TEMP -148 SIZE 0.25 0.12 0.04 REM orange block L.S. 12 OMIT 0 0 1 REM checked, and 0 0 1 obstructed by beamstop SUMP 1.0 0.001 1.0 2 1.0 3 1.0 4 SIMU CL O1 O2 O3 O4 CL' O1' O2' O3' O4' Cl'' O1'' O2'' O3'' O4'' DELU CL O1 O2 O3 O4 CL' O1' O2' O3' O4' Cl'' O1'' O2'' O3'' O4'' BOND $H HTAB HTAB C9 O2^a HTAB C9 O1'^b HTAB C9 O3''^c HTAB C10 O4^a HTAB C10 O4''^c EQIV $1 x+1, y-1, z HTAB C32 O3'^b_$1 HTAB C34 O2''^c_$1 EQIV $2 -x+1, -y+1, -z+1 HTAB C45 O4^a_$2 HTAB C45 O4'^b_$2 HTAB C45 O4''^c_$2 HTAB C45 O3^a_$1 LIST 4 CONF ACTA FMAP 2 PLAN 20 REM EXTI 0.000000 WGHT 0.027300 0.225600 FVAR 0.27458 0.28896 0.32635 0.38499 PT 7 0.668647 0.280761 0.727778 11.00000 0.01614 0.01598 = 0.02071 -0.00474 0.00270 -0.00614 S1 8 0.501316 0.148746 0.871156 11.00000 0.02334 0.02212 = 0.03029 -0.00545 0.00705 -0.00947 P1 6 0.761133 0.092999 0.721582 11.00000 0.01712 0.01689 = 0.02158 -0.00523 0.00262 -0.00670 P2 6 0.825395 0.274844 0.637436 11.00000 0.01785 0.01833 = 0.01957 -0.00409 0.00184 -0.00754 N1 4 0.569222 0.464077 0.720519 11.00000 0.02279 0.01647 = 0.02907 -0.00571 0.00371 -0.00774 C1 1 0.534217 0.267980 0.806049 11.00000 0.01991 0.01991 = 0.02023 -0.00335 0.00091 -0.00935 C2 1 0.450630 0.376573 0.811677 11.00000 0.02024 0.02384 = 0.02503 -0.00982 0.00307 -0.00795 C3 1 0.357771 0.367267 0.869497 11.00000 0.02086 0.03102 = 0.02113 -0.01110 0.00301 -0.01027 C4 1 0.257868 0.458147 0.889039 11.00000 0.02588 0.03436 = 0.03597 -0.01770 0.00677 -0.00942 AFIX 43 H4A 2 0.242543 0.541845 0.861559 11.00000 -1.20000 AFIX 0 C5 1 0.182108 0.424029 0.948875 11.00000 0.02277 0.05632 = 0.03233 -0.02676 0.00789 -0.01284 AFIX 43 H5A 2 0.114661 0.485164 0.962613 11.00000 -1.20000 AFIX 0 C6 1 0.202791 0.300804 0.989797 11.00000 0.02751 0.05734 = 0.02465 -0.01289 0.00734 -0.02229 AFIX 43 H6A 2 0.150021 0.279677 1.031338 11.00000 -1.20000 AFIX 0 C7 1 0.298647 0.210619 0.970262 11.00000 0.02891 0.04042 = 0.02771 -0.00629 0.00423 -0.01792 AFIX 43 H7A 2 0.312503 0.127281 0.997438 11.00000 -1.20000 AFIX 0 C8 1 0.375446 0.244456 0.909339 11.00000 0.02081 0.03058 = 0.02166 -0.00853 0.00262 -0.01038 C9 1 0.472545 0.482477 0.762001 11.00000 0.02366 0.02185 = 0.03178 -0.01067 0.00359 -0.00468 AFIX 43 H9A 2 0.418308 0.562162 0.759896 11.00000 -1.20000 AFIX 0 C10 1 0.596984 0.568094 0.670614 11.00000 0.02500 0.01770 = 0.02992 -0.00500 0.00234 -0.00823 AFIX 23 H10A 2 0.524550 0.645131 0.662785 11.00000 -1.20000 H10B 2 0.618289 0.564844 0.610455 11.00000 -1.20000 AFIX 0 C11 1 0.700205 0.567642 0.718379 11.00000 0.02784 0.01687 = 0.02718 -0.00969 0.00232 -0.00488 C12 1 0.730509 0.504710 0.809057 11.00000 0.04435 0.02374 = 0.02966 -0.01121 0.00103 -0.01127 AFIX 43 H12A 2 0.687032 0.459845 0.841601 11.00000 -1.20000 AFIX 0 C13 1 0.825368 0.506229 0.854022 11.00000 0.06391 0.03472 = 0.03140 -0.01242 -0.01280 -0.01246 AFIX 43 H13A 2 0.845262 0.462157 0.916417 11.00000 -1.20000 AFIX 0 C14 1 0.888449 0.570146 0.808865 11.00000 0.04530 0.03892 = 0.05698 -0.02567 -0.01334 -0.01220 AFIX 43 H14A 2 0.952714 0.569214 0.840044 11.00000 -1.20000 AFIX 0 C15 1 0.860027 0.638097 0.716151 11.00000 0.03085 0.03053 = 0.04612 -0.02333 0.00292 -0.00930 C16 1 0.920214 0.711107 0.669523 11.00000 0.03371 0.05406 = 0.06834 -0.03949 0.01468 -0.02533 AFIX 43 H16A 2 0.985381 0.709954 0.699804 11.00000 -1.20000 AFIX 0 C17 1 0.886099 0.782450 0.582437 11.00000 0.04451 0.06017 = 0.06724 -0.03194 0.02561 -0.03656 AFIX 43 H17A 2 0.925161 0.833384 0.552690 11.00000 -1.20000 AFIX 0 C18 1 0.792908 0.781319 0.535888 11.00000 0.04619 0.05472 = 0.04495 -0.01104 0.01519 -0.03171 AFIX 43 H18A 2 0.769855 0.830911 0.474578 11.00000 -1.20000 AFIX 0 C19 1 0.735116 0.709066 0.578465 11.00000 0.02956 0.03825 = 0.03496 -0.01067 0.00671 -0.01741 AFIX 43 H19A 2 0.673972 0.707695 0.545503 11.00000 -1.20000 AFIX 0 C20 1 0.764170 0.637051 0.669635 11.00000 0.02290 0.02300 = 0.03289 -0.01425 0.00423 -0.00704 C21 1 0.669289 0.022207 0.702939 11.00000 0.01894 0.02217 = 0.03484 -0.01360 0.00579 -0.00885 C22 1 0.587522 0.081365 0.627751 11.00000 0.03991 0.03748 = 0.05969 -0.00700 -0.01326 -0.02039 AFIX 43 H22A 2 0.582130 0.156848 0.585696 11.00000 -1.20000 AFIX 0 C23 1 0.513180 0.029909 0.613932 11.00000 0.03857 0.05495 = 0.09373 -0.02580 -0.02123 -0.01970 AFIX 43 H23A 2 0.456991 0.070251 0.562306 11.00000 -1.20000 AFIX 0 C24 1 0.520947 -0.079297 0.674928 11.00000 0.02695 0.04415 = 0.10060 -0.04367 0.01322 -0.01992 AFIX 43 H24A 2 0.469674 -0.113981 0.665638 11.00000 -1.20000 AFIX 0 C25 1 0.601652 -0.137439 0.748243 11.00000 0.04026 0.03178 = 0.07426 -0.02462 0.02197 -0.02323 AFIX 43 H25A 2 0.607056 -0.213288 0.789684 11.00000 -1.20000 AFIX 0 C26 1 0.676705 -0.087750 0.763745 11.00000 0.03374 0.02867 = 0.04102 -0.01228 0.00872 -0.01713 AFIX 43 H26A 2 0.732544 -0.128952 0.815616 11.00000 -1.20000 AFIX 0 C27 1 0.873228 -0.014522 0.814329 11.00000 0.02015 0.01678 = 0.02567 -0.00277 0.00053 -0.00810 C28 1 0.854106 -0.001913 0.897882 11.00000 0.02357 0.02743 = 0.02678 -0.00666 0.00276 -0.00924 AFIX 43 H28A 2 0.783172 0.062216 0.905015 11.00000 -1.20000 AFIX 0 C29 1 0.938293 -0.082690 0.970864 11.00000 0.03519 0.03632 = 0.02605 -0.00440 -0.00012 -0.01674 AFIX 43 H29A 2 0.923902 -0.074950 1.028065 11.00000 -1.20000 AFIX 0 C30 1 1.042831 -0.174188 0.960355 11.00000 0.03419 0.02782 = 0.03621 0.00207 -0.01035 -0.01190 AFIX 43 H30A 2 1.101035 -0.228658 1.010050 11.00000 -1.20000 AFIX 0 C31 1 1.062574 -0.186331 0.877495 11.00000 0.02967 0.02225 = 0.05094 -0.00828 -0.00464 -0.00027 AFIX 43 H31A 2 1.134723 -0.249350 0.870532 11.00000 -1.20000 AFIX 0 C32 1 0.978136 -0.107425 0.803845 11.00000 0.02881 0.02403 = 0.03482 -0.01004 -0.00001 -0.00494 AFIX 43 H32A 2 0.992036 -0.116950 0.747148 11.00000 -1.20000 AFIX 0 C33 1 0.971439 0.234080 0.689572 11.00000 0.01886 0.02172 = 0.01980 -0.00418 0.00223 -0.01025 C34 1 1.076407 0.146776 0.673823 11.00000 0.02327 0.03429 = 0.03201 -0.01372 0.00249 -0.00992 AFIX 43 H34A 2 1.073181 0.108022 0.633415 11.00000 -1.20000 AFIX 0 C35 1 1.186518 0.116058 0.717364 11.00000 0.01941 0.03913 = 0.03881 -0.01152 0.00081 -0.00538 AFIX 43 H35A 2 1.258294 0.056473 0.706351 11.00000 -1.20000 AFIX 0 C36 1 1.191986 0.171459 0.776214 11.00000 0.02937 0.03718 = 0.03058 0.00186 -0.00752 -0.01735 AFIX 43 H36A 2 1.267248 0.149305 0.806221 11.00000 -1.20000 AFIX 0 C37 1 1.088575 0.258898 0.791645 11.00000 0.03848 0.03459 = 0.02659 -0.00619 -0.00664 -0.01749 AFIX 43 H37A 2 1.092676 0.297810 0.831700 11.00000 -1.20000 AFIX 0 C38 1 0.978227 0.290344 0.748754 11.00000 0.02856 0.02601 = 0.02664 -0.00830 -0.00105 -0.00804 AFIX 43 H38A 2 0.906986 0.350507 0.759791 11.00000 -1.20000 AFIX 0 C39 1 0.797015 0.396141 0.531040 11.00000 0.02386 0.02068 = 0.01930 -0.00452 0.00073 -0.00880 C40 1 0.884970 0.432993 0.489996 11.00000 0.02725 0.03605 = 0.02652 -0.00290 0.00235 -0.01658 AFIX 43 H40A 2 0.965488 0.392107 0.517177 11.00000 -1.20000 AFIX 0 C41 1 0.854425 0.529681 0.409245 11.00000 0.04055 0.04951 = 0.02838 -0.00088 0.00221 -0.02996 AFIX 43 H41A 2 0.914655 0.553922 0.380660 11.00000 -1.20000 AFIX 0 C42 1 0.737156 0.590958 0.370093 11.00000 0.04734 0.03272 = 0.02515 0.00569 -0.00555 -0.02241 AFIX 43 H42A 2 0.716932 0.657935 0.315294 11.00000 -1.20000 AFIX 0 C43 1 0.649135 0.555408 0.410166 11.00000 0.03168 0.02983 = 0.02593 -0.00190 -0.00681 -0.01153 AFIX 43 H43A 2 0.568674 0.597484 0.382798 11.00000 -1.20000 AFIX 0 C44 1 0.678455 0.458066 0.490516 11.00000 0.02594 0.02919 = 0.02591 -0.00491 0.00180 -0.01410 AFIX 43 H44A 2 0.618015 0.433385 0.518084 11.00000 -1.20000 AFIX 0 C45 1 0.835989 0.135174 0.620781 11.00000 0.02173 0.02127 = 0.02308 -0.00769 0.00316 -0.01025 AFIX 23 H45A 2 0.789940 0.152576 0.565041 11.00000 -1.20000 H45B 2 0.920147 0.074799 0.624147 11.00000 -1.20000 AFIX 0 O1S 5 1.338854 -0.319411 1.018234 11.00000 0.05074 0.10995 = 0.06497 0.03391 0.01494 -0.01531 C1S 1 1.482209 -0.347546 0.912701 11.00000 0.12681 0.04441 = 0.05689 -0.01114 0.03611 -0.02498 AFIX 137 H1SA 2 1.463554 -0.311444 0.847575 11.00000 -1.50000 H1SB 2 1.489612 -0.431613 0.933376 11.00000 -1.50000 H1SC 2 1.558359 -0.347772 0.928659 11.00000 -1.50000 AFIX 0 C2S 1 1.383410 -0.274183 0.956079 11.00000 0.03796 0.06188 = 0.02895 0.00095 0.00012 -0.01094 C3S 1 1.347751 -0.140042 0.919037 11.00000 0.07488 0.05833 = 0.05429 -0.02716 0.00808 -0.00558 AFIX 137 H3SA 2 1.419692 -0.124219 0.917429 11.00000 -1.50000 H3SB 2 1.291847 -0.100916 0.957037 11.00000 -1.50000 H3SC 2 1.308237 -0.106681 0.858258 11.00000 -1.50000 AFIX 0 PART 1 CL 3 0.229577 0.812441 0.639544 21.00000 0.00587 0.02895 = 0.01284 -0.01280 0.00256 -0.00541 O1 5 0.276167 0.870997 0.679152 21.00000 0.04724 0.08051 = 0.10884 -0.06002 -0.00939 -0.02754 O2 5 0.205646 0.719791 0.710656 21.00000 0.04196 0.03421 = 0.04324 0.01795 0.01284 -0.00014 O3 5 0.108624 0.910769 0.587581 21.00000 0.03596 0.03041 = 0.03897 -0.00934 -0.01087 0.00372 O4 5 0.311314 0.758534 0.581056 21.00000 0.02365 0.03265 = 0.02671 -0.01044 0.00588 -0.00778 PART 2 CL' 3 0.243920 0.823409 0.629799 31.00000 0.02105 0.04913 = 0.02867 -0.01458 0.00209 -0.00925 O1' 5 0.272657 0.779432 0.725377 31.00000 0.07320 0.05522 = 0.02346 -0.01530 -0.01068 0.01159 O2' 5 0.267426 0.931324 0.592457 31.00000 0.08817 0.04978 = 0.08365 -0.01901 0.01479 -0.04192 O3' 5 0.113706 0.877560 0.611141 31.00000 0.01219 0.11425 = 0.07223 -0.04876 -0.00069 -0.00717 O4' 5 0.291519 0.742343 0.589321 31.00000 0.04786 0.04591 = 0.04014 -0.02897 0.00740 -0.00360 PART 3 CL'' 3 0.224093 0.815174 0.641107 41.00000 0.04198 0.04175 = 0.04944 -0.02055 0.01039 -0.01603 O1'' 5 0.296857 0.821120 0.705360 41.00000 0.05792 0.07877 = 0.04604 -0.03418 0.00305 -0.03570 O2'' 5 0.129389 0.910980 0.599531 41.00000 0.07121 0.04407 = 0.04685 -0.01206 -0.02259 0.02595 O3'' 5 0.197647 0.713196 0.684362 41.00000 0.04932 0.05659 = 0.09255 -0.01330 0.00843 -0.03848 O4'' 5 0.319767 0.776193 0.577188 41.00000 0.04340 0.07939 = 0.03900 -0.02341 0.00690 -0.01763 HKLF 4 REM CA2649Pt_a.res in P-1 REM R1 = 0.0262 for 11447 Fo > 4sig(Fo) and 0.0337 for all 12961 data REM 627 parameters refined using 373 restraints END WGHT 0.0273 0.2256 REM Instructions for potential hydrogen bonds HTAB C9 O2^a HTAB C9 O1'^b HTAB C9 O3''^c HTAB C10 O4^a HTAB C10 O4''^c HTAB C32 O3'^b_$1 HTAB C34 O2''^c_$1 HTAB C45 O4^a_$2 HTAB C45 O4'^b_$2 HTAB C45 O4''^c_$2 HTAB C45 O3^a_$1 REM Highest difference peak 1.187, deepest hole -0.619, 1-sigma level 0.102 Q1 1 0.6294 0.3138 0.7583 11.00000 0.05 1.19 Q2 1 0.9933 0.1553 0.8181 11.00000 0.05 1.19 Q3 1 0.6586 0.2843 0.7790 11.00000 0.05 1.03 Q4 1 0.6617 0.3394 0.6808 11.00000 0.05 0.85 Q5 1 0.6994 0.2598 0.6726 11.00000 0.05 0.75 Q6 1 0.6155 0.3049 0.6787 11.00000 0.05 0.74 Q7 1 0.6405 0.2261 0.7673 11.00000 0.05 0.71 Q8 1 0.6552 0.2157 0.7211 11.00000 0.05 0.69 Q9 1 0.7077 0.1807 0.7264 11.00000 0.05 0.59 Q10 1 1.3652 -0.3138 1.0234 11.00000 0.05 0.55 Q11 1 0.3299 0.2463 0.9363 11.00000 0.05 0.54 Q12 1 1.3155 -0.3591 0.9866 11.00000 0.05 0.54 Q13 1 0.4286 0.2042 0.8849 11.00000 0.05 0.51 Q14 1 1.1226 0.1451 0.7021 11.00000 0.05 0.50 Q15 1 0.7965 0.1177 0.6734 11.00000 0.05 0.50 Q16 1 1.0279 0.2154 0.6709 11.00000 0.05 0.49 Q17 1 0.6441 0.0447 0.6607 11.00000 0.05 0.49 Q18 1 0.7145 0.0457 0.7216 11.00000 0.05 0.49 Q19 1 0.8998 0.2555 0.6656 11.00000 0.05 0.48 Q20 1 0.8517 -0.0411 0.8576 11.00000 0.05 0.47 ; _shelx_res_checksum 87436 _shelx_hkl_file ; -1 0 0 439.46 9.70 -1 0 0 418.36 10.30 -1 0 0 442.36 10.00 -2 0 0 2125.79 46.10 -2 0 0 2091.89 46.50 -2 0 0 2076.29 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20.00 6.70 5 11 -4 403.76 19.60 5 11 -4 432.06 22.50 -5 -11 4 413.86 19.60 -5 -11 4 400.36 22.80 -5 -11 4 379.16 20.70 4 11 -4 142.49 13.20 4 11 -4 139.69 11.80 -4 -11 4 135.29 12.40 -4 -11 4 133.59 13.40 -4 -11 4 122.59 11.10 3 11 -4 29.80 6.90 3 11 -4 28.20 7.30 -3 -11 4 24.00 6.30 -3 -11 4 24.90 7.90 -3 -11 4 30.80 7.10 2 11 -4 160.98 13.70 2 11 -4 168.98 14.10 -2 -11 4 193.88 16.30 -2 -11 4 154.08 12.60 -2 -11 4 175.28 13.30 1 11 -4 188.88 15.40 1 11 -4 157.18 13.90 -1 -11 4 157.08 12.40 -1 -11 4 179.98 16.00 0 11 -4 26.40 7.70 0 11 -4 22.40 7.30 0 -11 4 19.40 7.10 -1 11 -4 419.46 23.90 -1 11 -4 421.26 23.10 1 -11 4 394.56 23.80 -2 11 -4 59.79 11.20 -2 11 -4 58.49 10.80 2 -11 4 68.09 11.00 -3 11 -4 56.29 12.50 3 -11 4 77.39 13.50 -4 11 -4 91.19 14.40 4 -11 4 110.09 13.80 -5 11 -4 14.50 8.00 5 -11 4 13.90 7.20 16 10 -4 72.49 12.90 -16 -10 4 81.89 5.90 -16 -10 4 85.39 14.90 15 10 -4 50.39 10.70 -15 -10 4 31.70 9.70 -15 -10 4 22.10 4.00 14 10 -4 6.50 5.80 -14 -10 4 12.10 7.00 -14 -10 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218.78 15.50 -11 -9 4 190.78 15.20 -11 -9 4 179.48 9.50 -11 -9 4 159.98 12.40 10 9 -4 3.00 3.80 10 9 -4 18.30 6.10 -10 -9 4 10.10 4.50 -10 -9 4 12.70 5.80 -10 -9 4 8.50 3.10 9 9 -4 166.18 13.10 9 9 -4 173.88 11.80 -9 -9 4 185.78 13.10 -9 -9 4 213.18 15.40 -9 -9 4 183.68 10.00 8 9 -4 442.16 21.20 8 9 -4 429.16 18.60 -8 -9 4 415.66 21.60 -8 -9 4 399.26 16.30 -8 -9 4 436.76 20.40 7 9 -4 47.20 7.50 7 9 -4 34.60 6.30 -7 -9 4 41.00 7.90 -7 -9 4 34.40 5.40 -7 -9 4 47.30 7.50 6 9 -4 100.79 8.70 6 9 -4 92.69 9.90 -6 -9 4 98.99 10.20 -6 -9 4 89.39 9.50 -6 -9 4 100.79 8.10 5 9 -4 367.96 17.30 5 9 -4 451.45 20.50 -5 -9 4 372.26 19.70 -5 -9 4 416.06 20.00 -5 -9 4 413.16 17.40 4 9 -4 9.30 4.00 4 9 -4 9.70 4.30 -4 -9 4 -1.10 3.10 -4 -9 4 8.70 3.70 -4 -9 4 6.40 4.60 3 9 -4 505.45 21.00 3 9 -4 464.15 21.60 -3 -9 4 500.15 21.50 -3 -9 4 518.95 20.80 -3 -9 4 511.75 24.00 2 9 -4 86.59 9.40 2 9 -4 120.59 10.30 -2 -9 4 88.49 8.50 -2 -9 4 83.79 10.20 -2 -9 4 95.79 9.00 1 9 -4 5.80 4.40 1 9 -4 3.60 4.20 -1 -9 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395.46 17.30 0 7 -4 394.46 19.80 0 -7 4 379.66 18.10 0 -7 4 393.86 16.30 -1 7 -4 90.19 7.60 -1 7 -4 101.19 8.60 -1 7 -4 92.59 9.50 1 -7 4 108.39 8.80 1 -7 4 95.59 9.00 1 -7 4 107.89 7.90 1 -7 4 96.99 6.00 -2 7 -4 11.00 4.10 -2 7 -4 17.10 4.40 -2 7 -4 13.70 5.20 2 -7 4 16.10 5.10 2 -7 4 17.30 4.00 2 -7 4 14.50 3.20 -3 7 -4 488.55 22.80 -3 7 -4 477.85 19.30 -3 7 -4 454.45 20.00 3 -7 4 440.66 21.00 3 -7 4 437.16 16.90 -4 7 -4 323.37 19.50 -4 7 -4 278.97 15.90 -4 7 -4 306.07 15.50 4 -7 4 283.47 17.20 4 -7 4 291.87 14.10 -5 7 -4 70.29 8.50 -5 7 -4 64.99 10.20 5 -7 4 80.99 9.80 5 -7 4 84.99 8.30 -6 7 -4 255.87 19.10 -6 7 -4 243.78 14.90 6 -7 4 237.78 16.80 6 -7 4 219.68 13.70 -7 7 -4 234.38 15.10 -7 7 -4 198.98 18.10 7 -7 4 217.58 14.30 7 -7 4 194.48 16.00 -8 7 -4 65.29 13.10 -8 7 -4 64.09 9.60 8 -7 4 76.69 10.60 8 -7 4 65.39 11.10 -9 7 -4 366.56 26.50 -9 7 -4 342.87 20.20 9 -7 4 360.66 20.70 9 -7 4 349.27 22.60 -10 7 -4 35.10 11.20 -10 7 -4 30.00 8.10 10 -7 4 48.50 9.80 10 -7 4 10.30 7.10 17 6 -4 36.40 9.80 16 6 -4 137.89 14.90 -16 -6 4 113.09 5.50 15 6 -4 14.60 6.40 -15 -6 4 20.40 2.90 -15 -6 4 21.80 8.00 14 6 -4 17.60 6.40 -14 -6 4 18.30 2.60 -14 -6 4 22.90 7.30 13 6 -4 300.17 17.90 -13 -6 4 304.07 18.50 -13 -6 4 283.67 18.70 -13 -6 4 260.17 9.10 12 6 -4 81.69 9.80 -12 -6 4 76.59 10.00 -12 -6 4 90.79 4.80 -12 -6 4 89.99 10.40 11 6 -4 541.85 23.30 -11 -6 4 537.45 15.40 -11 -6 4 567.34 25.30 -11 -6 4 565.34 23.30 -11 -6 4 499.35 23.40 10 6 -4 789.32 28.50 -10 -6 4 770.12 21.00 -10 -6 4 784.12 29.60 -10 -6 4 786.72 26.10 -10 -6 4 787.82 30.20 9 6 -4 0.10 2.70 9 6 -4 0.00 2.00 -9 -6 4 -0.30 1.40 -9 -6 4 3.40 2.50 -9 -6 4 2.90 3.20 -9 -6 4 4.20 3.30 8 6 -4 139.89 9.70 8 6 -4 132.29 7.40 -8 -6 4 149.49 11.00 -8 -6 4 133.39 6.70 -8 -6 4 122.09 8.30 -8 -6 4 118.59 10.30 7 6 -4 71.79 7.60 7 6 -4 71.89 6.00 7 6 -4 72.79 7.00 -7 -6 4 66.69 6.30 -7 -6 4 66.89 5.00 -7 -6 4 69.39 7.20 -7 -6 4 72.39 7.70 6 6 -4 41.30 5.80 6 6 -4 37.00 4.90 -6 -6 4 32.80 4.80 -6 -6 4 26.50 5.40 -6 -6 4 33.80 3.70 5 6 -4 139.49 9.60 5 6 -4 167.48 9.60 -5 -6 4 170.98 8.40 -5 -6 4 158.58 9.70 -5 -6 4 162.28 10.40 4 6 -4 1395.86 37.80 4 6 -4 1360.56 39.00 -4 -6 4 1361.76 36.10 -4 -6 4 1302.37 39.10 -4 -6 4 1368.36 39.10 3 6 -4 53.99 6.00 3 6 -4 47.60 5.50 -3 -6 4 58.59 6.30 -3 -6 4 57.49 5.30 -3 -6 4 44.90 5.80 2 6 -4 380.86 16.00 2 6 -4 420.06 14.30 2 6 -4 411.26 16.60 -2 -6 4 408.56 15.50 -2 -6 4 426.56 16.70 -2 -6 4 409.66 17.40 1 6 -4 847.92 27.60 1 6 -4 856.41 27.40 1 6 -4 886.81 25.30 -1 -6 4 855.51 21.10 -1 -6 4 866.81 26.70 -1 -6 4 891.01 27.10 -1 -6 4 874.11 28.50 0 6 -4 -0.20 2.30 0 6 -4 3.10 2.30 0 6 -4 -0.80 1.60 0 -6 4 2.50 2.30 0 -6 4 -0.40 1.10 0 -6 4 -0.30 2.10 0 -6 4 -1.30 2.10 -1 6 -4 575.94 23.00 -1 6 -4 605.54 21.60 -1 6 -4 582.34 20.10 1 -6 4 645.24 21.80 1 -6 4 590.14 20.10 1 -6 4 625.34 17.90 1 -6 4 554.74 22.10 -2 6 -4 543.45 20.10 -2 6 -4 502.95 21.80 -2 6 -4 546.55 19.30 2 -6 4 497.55 16.80 2 -6 4 543.15 18.30 2 -6 4 499.35 19.60 2 -6 4 485.45 20.70 -3 6 -4 3.00 2.80 -3 6 -4 0.60 2.60 -3 6 -4 1.90 3.30 3 -6 4 3.70 2.30 3 -6 4 -1.90 2.00 3 -6 4 3.20 3.10 -4 6 -4 378.46 20.20 -4 6 -4 381.26 17.60 -4 6 -4 408.36 17.20 4 -6 4 400.96 19.40 4 -6 4 391.96 15.90 -5 6 -4 21.10 5.00 -5 6 -4 17.30 6.30 5 -6 4 18.50 6.00 5 -6 4 32.00 5.50 -6 6 -4 -1.80 2.80 -6 6 -4 -1.30 3.70 6 -6 4 -2.00 2.90 6 -6 4 -0.10 3.70 -7 6 -4 151.98 15.20 -7 6 -4 181.38 12.70 7 -6 4 152.48 13.30 7 -6 4 165.68 12.10 -8 6 -4 334.17 23.10 -8 6 -4 297.17 17.00 8 -6 4 285.07 17.10 8 -6 4 295.47 19.00 -9 6 -4 -2.40 6.40 -9 6 -4 -0.70 4.10 9 -6 4 13.00 7.00 9 -6 4 5.30 5.40 -10 6 -4 154.38 19.10 -10 6 -4 175.08 14.30 10 -6 4 185.28 16.90 10 -6 4 174.58 15.00 -11 6 -4 49.90 14.20 -11 6 -4 54.99 9.60 11 -6 4 44.90 10.20 11 -6 4 30.70 9.00 16 5 -4 41.80 10.30 -16 -5 4 55.29 4.80 15 5 -4 123.59 16.00 15 5 -4 83.49 12.60 -15 -5 4 112.29 6.00 -15 -5 4 121.69 13.40 14 5 -4 95.29 11.90 14 5 -4 83.19 9.20 -14 -5 4 76.49 10.40 -14 -5 4 75.39 4.80 13 5 -4 28.60 7.40 13 5 -4 38.40 6.90 -13 -5 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8.30 -5 -10 6 36.00 8.40 4 10 -6 178.38 14.00 4 10 -6 180.08 13.60 -4 -10 6 180.98 15.20 -4 -10 6 156.38 13.40 -4 -10 6 172.88 13.00 3 10 -6 222.58 15.30 3 10 -6 208.98 15.30 -3 -10 6 199.08 16.30 -3 -10 6 209.58 15.00 -3 -10 6 207.18 14.20 2 10 -6 17.60 6.60 2 10 -6 23.10 6.90 -2 -10 6 8.80 4.50 -2 -10 6 12.30 5.30 -2 -10 6 19.80 6.90 1 10 -6 58.69 10.20 1 10 -6 72.09 10.10 -1 -10 6 81.79 9.60 -1 -10 6 63.59 10.60 0 10 -6 211.08 15.70 0 10 -6 194.88 16.30 0 -10 6 218.98 14.80 0 -10 6 239.98 18.10 -1 10 -6 17.70 7.90 -1 10 -6 16.00 6.40 1 -10 6 50.09 10.60 -2 10 -6 176.98 17.10 2 -10 6 187.48 16.60 -3 10 -6 346.77 23.70 3 -10 6 338.97 22.20 -4 10 -6 4.80 6.80 4 -10 6 11.60 6.90 -5 10 -6 91.29 14.80 5 -10 6 111.19 15.10 -6 10 -6 22.60 10.00 16 9 -6 104.19 13.90 -16 -9 6 118.99 7.50 15 9 -6 50.19 11.00 -15 -9 6 37.40 5.10 -15 -9 6 37.40 10.20 14 9 -6 151.78 15.10 -14 -9 6 135.09 8.60 -14 -9 6 125.29 15.10 13 9 -6 4.60 5.10 13 9 -6 3.20 5.00 -13 -9 6 -4.90 5.40 -13 -9 6 5.40 2.80 12 9 -6 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27.50 8.90 -13 -6 9 39.40 5.90 12 6 -9 164.88 15.20 -12 -6 9 181.78 17.00 -12 -6 9 201.68 16.80 -12 -6 9 164.68 10.50 11 6 -9 216.28 16.50 -11 -6 9 223.58 12.10 -11 -6 9 227.08 17.80 -11 -6 9 219.78 16.90 10 6 -9 50.99 8.90 -10 -6 9 40.20 6.10 -10 -6 9 56.59 11.00 -10 -6 9 68.49 10.00 9 6 -9 111.79 11.10 -9 -6 9 87.39 7.90 -9 -6 9 77.69 10.60 -9 -6 9 102.89 12.00 8 6 -9 235.48 15.80 -8 -6 9 218.08 16.30 -8 -6 9 228.98 15.70 -8 -6 9 237.08 12.70 7 6 -9 0.50 3.40 -7 -6 9 0.40 3.40 -7 -6 9 -1.50 3.70 -7 -6 9 1.60 2.80 6 6 -9 93.19 10.10 6 6 -9 117.99 10.50 -6 -6 9 100.59 8.50 -6 -6 9 87.29 9.70 5 6 -9 199.98 13.60 5 6 -9 189.98 13.20 -5 -6 9 192.78 12.20 -5 -6 9 219.28 14.70 -5 -6 9 207.98 12.20 4 6 -9 314.67 17.10 4 6 -9 276.37 15.50 -4 -6 9 291.87 14.90 -4 -6 9 309.97 17.10 -4 -6 9 264.97 15.10 3 6 -9 93.99 9.20 3 6 -9 76.99 8.90 -3 -6 9 81.89 9.60 -3 -6 9 96.69 8.90 -3 -6 9 79.99 8.60 2 6 -9 568.14 22.60 2 6 -9 535.65 23.90 -2 -6 9 618.94 23.40 -2 -6 9 551.04 23.60 -2 -6 9 536.35 22.90 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16.30 5.70 10 3 -9 85.99 11.00 10 3 -9 116.09 10.80 -10 -3 9 125.39 12.50 -10 -3 9 113.79 10.90 -10 -3 9 127.59 8.50 9 3 -9 83.29 8.00 9 3 -9 70.69 9.20 -9 -3 9 74.09 8.90 -9 -3 9 80.09 10.10 -9 -3 9 74.59 6.80 8 3 -9 396.76 16.80 8 3 -9 380.96 19.80 -8 -3 9 386.66 20.50 -8 -3 9 406.56 15.90 -8 -3 9 415.06 19.60 7 3 -9 1013.10 30.00 7 3 -9 992.50 34.70 -7 -3 9 970.00 29.50 -7 -3 9 995.60 35.40 -7 -3 9 1038.10 34.30 6 3 -9 3.50 3.60 6 3 -9 3.00 2.50 -6 -3 9 5.60 3.50 -6 -3 9 1.80 2.40 -6 -3 9 12.00 4.70 5 3 -9 112.79 6.70 5 3 -9 101.39 9.00 -5 -3 9 111.39 9.20 -5 -3 9 104.29 9.60 -5 -3 9 113.29 8.00 4 3 -9 267.77 14.80 4 3 -9 310.97 10.80 -4 -3 9 300.87 15.00 -4 -3 9 262.37 12.80 -4 -3 9 281.47 14.90 -4 -3 9 292.57 11.50 3 3 -9 34.60 3.60 3 3 -9 44.70 6.20 -3 -3 9 21.60 4.80 -3 -3 9 38.20 5.30 -3 -3 9 30.70 4.30 -3 -3 9 45.60 6.20 2 3 -9 561.54 22.20 2 3 -9 553.94 16.60 -2 -3 9 594.34 20.60 -2 -3 9 524.05 18.80 -2 -3 9 561.54 21.70 -2 -3 9 568.54 21.10 1 3 -9 720.63 26.30 1 3 -9 714.03 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135.99 11.70 -7 -2 9 135.59 8.50 -7 -2 9 144.79 10.80 6 2 -9 439.46 20.30 6 2 -9 492.25 17.80 -6 -2 9 476.75 17.40 -6 -2 9 482.95 19.90 -6 -2 9 444.96 20.60 5 2 -9 4.70 2.50 5 2 -9 7.20 3.90 -5 -2 9 2.70 3.10 -5 -2 9 5.60 2.50 -5 -2 9 4.40 2.80 4 2 -9 64.29 7.20 4 2 -9 66.19 5.20 -4 -2 9 62.79 6.80 -4 -2 9 50.19 6.70 -4 -2 9 60.59 5.70 -4 -2 9 58.19 5.80 3 2 -9 898.91 24.60 3 2 -9 893.31 29.60 -3 -2 9 903.51 29.20 -3 -2 9 840.82 24.40 -3 -2 9 889.11 27.10 -3 -2 9 924.41 29.40 2 2 -9 573.14 21.70 2 2 -9 585.94 17.10 -2 -2 9 566.54 19.70 -2 -2 9 580.94 20.70 -2 -2 9 527.55 17.50 -2 -2 9 530.15 20.60 1 2 -9 269.07 10.40 1 2 -9 256.37 11.20 1 2 -9 260.57 13.60 -1 -2 9 270.47 12.50 -1 -2 9 254.97 12.20 -1 -2 9 256.47 13.10 -1 -2 9 253.67 10.90 0 2 -9 435.26 14.80 0 2 -9 450.45 16.10 0 2 -9 431.66 18.50 0 2 -9 422.96 15.50 0 -2 9 442.76 16.10 0 -2 9 469.55 18.10 0 -2 9 427.66 17.00 0 -2 9 405.16 15.80 -1 2 -9 6.50 2.80 -1 2 -9 7.30 2.60 -1 2 -9 5.70 2.30 -1 2 -9 7.20 3.60 1 -2 9 -0.70 2.20 1 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89.79 15.60 -12 2 -9 113.89 13.70 12 -2 9 96.39 13.00 15 1 -9 2.20 6.00 15 1 -9 -2.40 5.10 -15 -1 9 11.20 8.20 -15 -1 9 0.60 3.60 14 1 -9 60.79 12.40 14 1 -9 76.69 11.70 -14 -1 9 95.39 14.20 -14 -1 9 94.19 9.10 13 1 -9 92.49 11.30 13 1 -9 60.39 11.80 -13 -1 9 85.39 8.20 -13 -1 9 73.19 12.80 12 1 -9 5.90 5.40 12 1 -9 9.30 5.20 -12 -1 9 -1.40 5.30 -12 -1 9 6.80 3.30 11 1 -9 171.38 14.70 11 1 -9 181.98 13.20 -11 -1 9 156.58 10.40 -11 -1 9 179.08 15.20 10 1 -9 372.96 18.20 10 1 -9 355.66 20.40 -10 -1 9 345.47 15.40 -10 -1 9 383.16 21.40 9 1 -9 3.20 3.30 9 1 -9 -2.20 3.30 -9 -1 9 2.10 4.20 -9 -1 9 2.40 3.30 -9 -1 9 1.00 2.70 8 1 -9 314.67 15.30 8 1 -9 303.17 17.40 -8 -1 9 300.07 13.50 -8 -1 9 319.77 18.20 -8 -1 9 308.97 15.60 7 1 -9 317.67 14.70 7 1 -9 285.77 16.10 -7 -1 9 284.17 16.30 -7 -1 9 302.97 13.20 -7 -1 9 294.27 14.90 6 1 -9 100.69 9.50 6 1 -9 121.59 8.60 -6 -1 9 112.39 7.70 -6 -1 9 122.59 10.20 -6 -1 9 116.19 9.00 5 1 -9 411.96 18.50 5 1 -9 421.16 16.20 -5 -1 9 382.06 15.20 -5 -1 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11.00 2 8 -10 57.29 9.60 -2 -8 10 63.09 10.00 -2 -8 10 59.49 9.50 -2 -8 10 71.79 10.40 1 8 -10 113.09 11.20 1 8 -10 129.29 13.60 -1 -8 10 138.59 13.50 -1 -8 10 123.79 12.60 0 8 -10 210.48 17.40 0 -8 10 228.38 16.10 0 -8 10 243.88 17.60 -1 8 -10 8.40 5.90 1 -8 10 -5.70 3.90 1 -8 10 0.20 5.10 -2 8 -10 50.49 11.30 2 -8 10 54.79 10.60 -3 8 -10 173.68 18.10 3 -8 10 191.48 17.20 -4 8 -10 10.60 8.20 4 -8 10 27.10 8.70 -5 8 -10 47.50 11.90 5 -8 10 49.60 10.60 14 7 -10 158.48 16.50 -14 -7 10 156.78 10.90 -14 -7 10 156.68 17.10 -14 -7 10 175.18 18.30 13 7 -10 107.29 13.90 -13 -7 10 101.79 13.80 -13 -7 10 78.79 13.80 -13 -7 10 66.19 7.80 12 7 -10 43.90 9.70 -12 -7 10 19.30 7.30 -12 -7 10 26.60 8.80 -12 -7 10 35.50 6.30 11 7 -10 207.08 16.80 -11 -7 10 160.28 11.40 -11 -7 10 179.78 16.60 -11 -7 10 202.08 17.30 10 7 -10 112.79 12.60 10 7 -10 109.09 12.30 -10 -7 10 104.79 9.60 -10 -7 10 81.79 13.60 -10 -7 10 96.49 12.50 9 7 -10 3.80 4.90 9 7 -10 2.80 4.80 -9 -7 10 3.00 5.30 -9 -7 10 3.40 3.50 -9 -7 10 6.50 5.40 8 7 -10 155.38 14.00 8 7 -10 167.88 14.40 -8 -7 10 168.88 11.90 -8 -7 10 185.08 15.20 7 7 -10 138.39 12.90 7 7 -10 112.29 11.50 -7 -7 10 126.59 10.50 -7 -7 10 147.99 13.70 6 7 -10 50.59 8.80 6 7 -10 51.29 8.60 -6 -7 10 57.59 8.90 -6 -7 10 58.79 8.10 5 7 -10 176.68 14.30 5 7 -10 171.98 13.70 -5 -7 10 193.28 13.10 -5 -7 10 203.78 15.20 4 7 -10 233.28 15.40 4 7 -10 186.28 13.80 -4 -7 10 218.28 14.00 -4 -7 10 184.98 14.70 -4 -7 10 153.38 14.20 3 7 -10 -4.00 3.20 3 7 -10 -5.30 2.70 -3 -7 10 4.30 4.10 -3 -7 10 2.10 3.80 -3 -7 10 5.80 4.40 2 7 -10 275.47 16.10 2 7 -10 266.37 17.20 -2 -7 10 289.07 17.50 -2 -7 10 298.87 17.70 -2 -7 10 279.77 16.40 1 7 -10 103.39 10.10 1 7 -10 101.99 11.50 -1 -7 10 108.39 11.20 -1 -7 10 98.89 14.40 -1 -7 10 109.89 11.30 0 7 -10 186.18 15.70 0 -7 10 196.28 14.50 0 -7 10 206.98 15.30 -1 7 -10 263.07 18.90 1 -7 10 282.67 17.10 1 -7 10 289.87 18.40 -2 7 -10 -6.10 3.50 2 -7 10 -1.10 4.60 2 -7 10 -3.20 3.90 -3 7 -10 7.00 6.20 3 -7 10 5.60 6.20 -4 7 -10 80.79 12.40 4 -7 10 93.79 12.80 -5 7 -10 92.09 14.40 5 -7 10 112.69 13.70 -6 7 -10 22.30 9.60 6 -7 10 21.70 8.00 -7 7 -10 171.78 23.80 7 -7 10 187.98 18.70 15 6 -10 40.30 10.00 14 6 -10 42.70 10.20 -14 -6 10 26.30 5.40 -14 -6 10 28.30 9.50 13 6 -10 94.59 12.60 -13 -6 10 110.79 9.20 -13 -6 10 107.89 14.90 -13 -6 10 106.19 14.10 12 6 -10 111.49 13.40 -12 -6 10 119.59 9.40 -12 -6 10 109.69 12.90 -12 -6 10 98.49 13.70 11 6 -10 -0.60 4.50 -11 -6 10 9.00 6.30 -11 -6 10 3.40 3.40 -11 -6 10 12.20 6.60 10 6 -10 224.28 16.50 -10 -6 10 208.38 16.80 -10 -6 10 182.08 16.70 -10 -6 10 213.08 12.50 9 6 -10 197.38 15.50 -9 -6 10 208.28 12.40 -9 -6 10 213.08 17.00 -9 -6 10 204.88 16.20 8 6 -10 5.20 4.90 -8 -6 10 0.20 2.80 -8 -6 10 -1.80 3.70 -8 -6 10 -0.30 3.70 7 6 -10 242.48 16.30 -7 -6 10 235.78 16.60 -7 -6 10 223.08 15.80 -7 -6 10 217.68 13.20 6 6 -10 61.29 8.60 6 6 -10 81.29 9.50 -6 -6 10 80.09 10.30 -6 -6 10 56.49 7.30 5 6 -10 17.70 5.50 5 6 -10 18.80 6.20 -5 -6 10 20.70 5.10 -5 -6 10 9.30 5.10 4 6 -10 169.28 13.30 4 6 -10 156.58 12.20 -4 -6 10 158.28 12.60 -4 -6 10 166.98 11.80 3 6 -10 475.85 22.50 3 6 -10 470.15 21.10 -3 -6 10 487.65 20.90 -3 -6 10 438.86 21.70 -3 -6 10 452.25 21.00 2 6 -10 2.60 4.20 2 6 -10 0.70 3.30 -2 -6 10 1.10 3.50 -2 -6 10 1.70 3.60 -2 -6 10 0.80 3.20 1 6 -10 336.67 19.00 1 6 -10 339.17 16.80 -1 -6 10 343.07 17.50 -1 -6 10 331.97 17.90 -1 -6 10 328.17 18.10 0 6 -10 316.37 19.10 0 6 -10 300.27 15.70 0 -6 10 303.77 17.30 0 -6 10 300.27 17.00 -1 6 -10 59.19 9.20 1 -6 10 63.39 9.30 1 -6 10 56.29 8.40 -2 6 -10 220.08 16.80 2 -6 10 258.97 15.30 2 -6 10 225.58 15.80 -3 6 -10 34.90 9.00 3 -6 10 64.59 10.00 3 -6 10 53.69 8.50 -4 6 -10 -1.30 4.60 4 -6 10 1.60 4.80 -5 6 -10 93.89 13.50 5 -6 10 110.89 13.00 -6 6 -10 111.19 15.40 6 -6 10 104.39 13.00 -7 6 -10 -3.50 5.80 7 -6 10 5.80 6.60 -8 6 -10 78.19 15.50 8 -6 10 76.09 13.80 15 5 -10 14.90 8.50 -15 -5 10 12.90 7.30 -15 -5 10 5.90 3.70 14 5 -10 84.99 13.10 -14 -5 10 80.49 8.00 -14 -5 10 89.59 14.00 13 5 -10 44.00 10.70 -13 -5 10 36.30 10.00 -13 -5 10 53.09 6.90 12 5 -10 119.59 13.70 -12 -5 10 129.59 13.90 -12 -5 10 112.49 13.80 -12 -5 10 103.79 8.90 11 5 -10 276.87 19.20 -11 -5 10 271.17 13.90 -11 -5 10 270.47 18.80 -11 -5 10 285.87 20.00 10 5 -10 176.48 15.00 -10 -5 10 159.18 15.30 -10 -5 10 175.98 11.00 -10 -5 10 157.28 14.30 9 5 -10 70.39 10.60 -9 -5 10 88.99 8.10 -9 -5 10 76.99 10.30 -9 -5 10 71.39 10.30 8 5 -10 329.17 18.60 -8 -5 10 306.47 19.30 -8 -5 10 301.97 14.80 -8 -5 10 304.97 18.60 7 5 -10 3.60 4.30 -7 -5 10 0.80 3.90 -7 -5 10 2.60 3.00 -7 -5 10 0.60 4.70 6 5 -10 316.77 17.90 -6 -5 10 306.27 17.90 -6 -5 10 287.27 14.70 -6 -5 10 312.37 17.90 5 5 -10 148.49 12.00 -5 -5 10 167.38 11.20 -5 -5 10 173.08 13.10 -5 -5 10 162.68 12.80 4 5 -10 7.60 4.70 4 5 -10 9.70 5.00 -4 -5 10 9.00 3.60 -4 -5 10 5.30 3.90 3 5 -10 41.60 7.80 3 5 -10 24.90 5.50 -3 -5 10 33.20 6.20 -3 -5 10 17.70 5.00 -3 -5 10 31.20 6.90 2 5 -10 156.58 10.90 2 5 -10 178.18 13.20 -2 -5 10 162.58 11.40 -2 -5 10 151.18 10.80 -2 -5 10 154.08 11.90 1 5 -10 10.30 4.90 1 5 -10 13.20 4.40 -1 -5 10 4.90 4.00 -1 -5 10 9.50 4.20 -1 -5 10 12.50 5.10 0 5 -10 377.36 20.00 0 5 -10 354.06 16.40 0 -5 10 406.06 19.00 0 -5 10 414.76 18.90 0 -5 10 396.66 19.20 -1 5 -10 541.95 25.70 1 -5 10 585.64 24.20 1 -5 10 634.24 25.10 -2 5 -10 63.59 9.30 2 -5 10 65.09 8.30 2 -5 10 73.19 9.00 -3 5 -10 159.58 14.70 3 -5 10 179.48 13.90 3 -5 10 164.88 12.10 -4 5 -10 169.08 15.70 4 -5 10 178.68 12.40 4 -5 10 159.38 13.90 -5 5 -10 28.80 9.00 5 -5 10 19.60 6.60 -6 5 -10 253.07 19.90 6 -5 10 240.88 17.90 -7 5 -10 131.99 16.30 7 -5 10 116.29 13.30 -8 5 -10 -6.10 5.30 8 -5 10 6.60 6.10 -9 5 -10 12.70 7.60 9 -5 10 17.40 8.50 15 4 -10 67.79 13.40 -15 -4 10 65.29 7.80 -15 -4 10 101.19 15.40 14 4 -10 25.60 9.10 -14 -4 10 23.80 5.10 -14 -4 10 26.40 9.50 13 4 -10 164.58 16.20 -13 -4 10 160.68 16.90 -13 -4 10 173.18 11.00 12 4 -10 78.89 12.10 -12 -4 10 70.19 10.70 -12 -4 10 70.39 7.40 -12 -4 10 75.49 12.30 11 4 -10 8.20 6.00 -11 -4 10 7.20 5.40 -11 -4 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13.70 2 9 -13 10.90 7.30 -2 -9 13 23.30 8.20 1 9 -13 8.70 6.40 -1 -9 13 4.10 5.90 0 9 -13 116.59 15.20 0 -9 13 135.39 15.20 1 -9 13 105.29 15.90 11 8 -13 46.20 11.50 11 8 -13 33.70 9.60 -11 -8 13 59.09 9.60 -11 -8 13 25.00 9.90 10 8 -13 44.40 10.40 10 8 -13 71.49 13.00 -10 -8 13 50.79 9.10 -10 -8 13 17.20 8.00 9 8 -13 2.70 6.00 9 8 -13 2.40 5.90 -9 -8 13 3.80 5.30 -9 -8 13 4.90 4.60 8 8 -13 43.00 10.20 8 8 -13 45.50 9.90 -8 -8 13 42.20 8.40 -8 -8 13 48.60 11.60 7 8 -13 175.88 16.50 7 8 -13 197.58 17.00 -7 -8 13 178.78 14.80 -7 -8 13 204.88 18.40 6 8 -13 46.30 9.90 6 8 -13 40.50 9.90 -6 -8 13 30.10 9.10 -6 -8 13 39.40 8.90 5 8 -13 49.80 10.80 5 8 -13 51.29 10.10 -5 -8 13 66.49 10.60 -5 -8 13 23.10 8.20 4 8 -13 188.68 17.10 4 8 -13 144.39 14.70 -4 -8 13 184.78 16.90 -4 -8 13 208.18 16.00 3 8 -13 3.50 6.50 3 8 -13 3.20 5.70 -3 -8 13 2.70 5.10 2 8 -13 74.79 11.80 -2 -8 13 67.79 11.80 1 8 -13 92.09 13.10 -1 -8 13 114.49 13.80 0 8 -13 18.90 8.50 0 -8 13 26.00 8.20 -1 8 -13 67.89 14.20 1 -8 13 71.89 12.20 1 -8 13 45.40 10.40 -2 8 -13 83.39 15.00 2 -8 13 71.59 13.50 3 -8 13 1.30 6.10 12 7 -13 234.68 20.20 12 7 -13 214.08 19.90 -12 -7 13 257.57 16.90 -12 -7 13 228.18 22.30 -12 -7 13 222.88 20.10 11 7 -13 53.09 11.50 11 7 -13 54.19 11.20 -11 -7 13 49.80 11.90 -11 -7 13 52.69 8.80 -11 -7 13 42.30 12.00 10 7 -13 40.10 10.10 10 7 -13 32.10 10.00 -10 -7 13 25.70 9.10 -10 -7 13 37.10 7.80 9 7 -13 76.09 12.30 9 7 -13 68.09 12.00 -9 -7 13 92.39 13.50 -9 -7 13 57.79 9.20 8 7 -13 56.59 11.30 8 7 -13 66.89 11.40 -8 -7 13 63.29 9.60 -8 -7 13 44.90 10.10 7 7 -13 -1.50 4.90 7 7 -13 2.10 5.20 -7 -7 13 4.60 6.10 -7 -7 13 3.10 4.30 6 7 -13 304.87 20.00 6 7 -13 309.17 20.90 -6 -7 13 308.87 20.90 -6 -7 13 308.37 18.60 5 7 -13 89.49 11.80 5 7 -13 80.09 11.90 -5 -7 13 77.59 10.90 -5 -7 13 74.69 11.30 4 7 -13 32.10 9.20 4 7 -13 41.70 8.70 -4 -7 13 20.10 7.50 -4 -7 13 22.00 6.90 3 7 -13 159.68 15.20 3 7 -13 170.98 14.10 -3 -7 13 168.88 14.90 -3 -7 13 150.78 13.80 2 7 -13 47.80 10.50 -2 -7 13 41.80 9.90 1 7 -13 27.70 7.80 -1 -7 13 23.00 8.00 0 7 -13 289.47 21.20 0 -7 13 319.57 20.60 0 -7 13 305.57 20.70 -1 7 -13 23.10 8.70 1 -7 13 34.80 9.10 1 -7 13 33.70 8.90 -2 7 -13 63.59 12.40 2 -7 13 61.59 15.50 2 -7 13 71.89 12.30 -3 7 -13 57.19 13.40 3 -7 13 60.39 11.40 -4 7 -13 29.00 11.30 4 -7 13 16.30 8.80 13 6 -13 133.09 16.30 -13 -6 13 123.09 16.30 12 6 -13 6.40 6.20 -12 -6 13 7.30 7.80 -12 -6 13 -0.30 6.50 -12 -6 13 6.30 5.20 11 6 -13 51.79 11.40 -11 -6 13 73.09 9.60 -11 -6 13 81.39 13.30 -11 -6 13 76.19 12.80 10 6 -13 86.09 12.50 -10 -6 13 107.69 14.30 -10 -6 13 145.49 16.30 -10 -6 13 123.79 11.60 9 6 -13 39.70 10.20 -9 -6 13 49.00 11.20 -9 -6 13 33.70 7.20 -9 -6 13 17.40 8.10 8 6 -13 194.38 16.80 -8 -6 13 209.18 17.50 -8 -6 13 205.88 14.80 -8 -6 13 198.58 17.80 7 6 -13 149.59 14.30 7 6 -13 108.09 13.00 -7 -6 13 134.09 14.50 -7 -6 13 103.79 11.20 6 6 -13 1.70 4.40 6 6 -13 0.40 4.80 -6 -6 13 2.60 4.00 -6 -6 13 -1.50 4.90 5 6 -13 191.68 15.80 5 6 -13 209.08 15.60 -5 -6 13 196.98 16.10 -5 -6 13 216.58 15.20 4 6 -13 70.99 10.40 4 6 -13 83.69 10.60 -4 -6 13 57.69 9.60 -4 -6 13 71.99 11.10 3 6 -13 25.80 6.80 3 6 -13 9.20 5.90 -3 -6 13 8.70 5.50 -3 -6 13 12.60 5.30 2 6 -13 226.48 17.40 2 6 -13 254.37 16.10 -2 -6 13 247.98 17.30 1 6 -13 227.28 17.50 -1 -6 13 237.38 17.20 0 6 -13 2.20 5.20 0 -6 13 4.00 5.10 0 -6 13 1.60 4.50 -1 6 -13 228.58 18.90 1 -6 13 280.77 18.80 1 -6 13 274.47 18.40 -2 6 -13 90.89 13.40 2 -6 13 79.89 12.00 2 -6 13 95.79 11.80 -3 6 -13 44.20 10.80 3 -6 13 41.90 10.10 -4 6 -13 86.19 14.50 4 -6 13 78.79 12.50 -5 6 -13 66.99 13.80 5 -6 13 53.39 11.70 6 -6 13 12.90 7.80 13 5 -13 24.40 9.80 -13 -5 13 31.10 12.20 -13 -5 13 24.20 7.20 12 5 -13 197.98 18.10 -12 -5 13 185.98 13.90 -12 -5 13 194.88 19.90 -12 -5 13 189.88 18.60 11 5 -13 10.60 6.60 -11 -5 13 10.90 7.60 -11 -5 13 3.00 6.00 -11 -5 13 5.50 4.40 10 5 -13 124.99 14.60 -10 -5 13 104.19 14.20 -10 -5 13 95.99 12.60 -10 -5 13 105.69 10.70 9 5 -13 283.17 20.40 -9 -5 13 268.67 16.00 -9 -5 13 287.77 20.50 -9 -5 13 248.28 19.50 8 5 -13 14.80 6.60 -8 -5 13 28.10 8.60 -8 -5 13 25.70 6.40 -8 -5 13 16.90 7.20 7 5 -13 123.79 13.70 -7 -5 13 154.88 14.90 -7 -5 13 136.79 14.00 -7 -5 13 138.09 12.10 6 5 -13 152.78 14.00 -6 -5 13 163.18 14.80 -6 -5 13 163.08 14.80 -6 -5 13 136.99 12.10 5 5 -13 5.80 5.10 5 5 -13 17.40 6.20 -5 -5 13 13.30 5.40 -5 -5 13 1.70 4.30 -5 -5 13 15.20 6.40 4 5 -13 166.38 13.50 4 5 -13 189.58 15.30 -4 -5 13 194.58 13.90 -4 -5 13 191.88 15.20 3 5 -13 129.99 12.70 3 5 -13 131.59 11.60 -3 -5 13 155.28 12.80 -3 -5 13 119.79 12.40 2 5 -13 4.60 4.60 2 5 -13 2.20 3.80 -2 -5 13 0.00 3.80 -2 -5 13 2.60 4.80 1 5 -13 8.30 5.40 -1 -5 13 19.00 7.10 0 5 -13 265.37 19.20 0 -5 13 320.87 19.20 0 -5 13 293.97 17.60 -1 5 -13 14.50 6.60 1 -5 13 5.70 5.30 1 -5 13 -1.50 4.90 -2 5 -13 361.86 23.30 2 -5 13 379.96 21.00 2 -5 13 383.86 21.20 -3 5 -13 203.48 17.80 3 -5 13 189.38 15.10 3 -5 13 236.48 17.00 -4 5 -13 0.70 5.60 4 -5 13 8.30 5.80 -5 5 -13 80.19 13.80 5 -5 13 80.09 12.60 -6 5 -13 45.40 12.10 6 -5 13 30.50 9.20 7 -5 13 6.20 7.40 13 4 -13 25.80 9.50 -13 -4 13 18.80 8.60 -13 -4 13 14.20 5.50 12 4 -13 26.50 8.90 -12 -4 13 19.80 6.10 -12 -4 13 27.00 12.00 -12 -4 13 12.60 7.80 11 4 -13 110.79 13.90 -11 -4 13 140.19 11.70 -11 -4 13 122.49 14.90 -11 -4 13 145.19 15.60 10 4 -13 58.99 11.50 -10 -4 13 80.79 12.90 -10 -4 13 64.69 11.30 -10 -4 13 48.60 8.00 9 4 -13 10.30 6.30 -9 -4 13 15.80 6.50 -9 -4 13 14.30 5.00 -9 -4 13 5.40 6.10 8 4 -13 192.68 16.40 -8 -4 13 216.68 17.60 -8 -4 13 206.18 14.00 -8 -4 13 212.68 16.60 7 4 -13 229.18 17.00 -7 -4 13 216.18 14.10 -7 -4 13 237.48 17.30 -7 -4 13 233.68 17.20 6 4 -13 146.09 13.90 -6 -4 13 152.88 14.10 -6 -4 13 127.39 13.20 -6 -4 13 119.59 11.00 5 4 -13 484.25 24.80 -5 -4 13 504.95 22.40 -5 -4 13 518.05 24.90 -5 -4 13 486.95 24.60 4 4 -13 3.50 5.00 -4 -4 13 1.80 4.70 -4 -4 13 3.60 4.20 -4 -4 13 1.80 3.70 3 4 -13 20.10 5.80 3 4 -13 26.20 7.60 -3 -4 13 28.00 7.00 -3 -4 13 31.40 6.50 2 4 -13 285.27 15.70 2 4 -13 296.87 18.60 -2 -4 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16 206.78 17.90 5 4 -16 56.89 11.70 -5 -4 16 40.50 8.70 -5 -4 16 40.30 9.30 -5 -4 16 60.59 12.20 4 4 -16 86.59 12.40 4 4 -16 66.89 10.50 -4 -4 16 103.69 12.80 -4 -4 16 106.09 12.00 3 4 -16 109.99 13.10 2 4 -16 -2.90 4.60 -2 -4 16 1.00 4.80 1 4 -16 68.99 11.60 -1 -4 16 55.49 10.60 0 4 -16 128.39 15.60 0 -4 16 144.79 14.90 -1 4 -16 164.98 17.40 1 -4 16 153.78 15.00 -2 4 -16 54.09 12.40 2 -4 16 39.10 9.20 -3 4 -16 203.28 19.70 3 -4 16 231.18 18.30 -4 4 -16 34.00 10.60 4 -4 16 15.50 7.40 -5 4 -16 32.20 13.20 5 -4 16 60.99 11.60 11 3 -16 61.99 14.30 -11 -3 16 39.30 8.70 -11 -3 16 58.89 12.80 -11 -3 16 63.39 15.70 10 3 -16 55.39 12.60 -10 -3 16 53.69 11.90 -10 -3 16 45.20 11.70 -10 -3 16 52.39 9.20 9 3 -16 5.00 6.80 -9 -3 16 17.10 8.30 -9 -3 16 -1.20 4.10 -9 -3 16 -1.00 5.70 8 3 -16 146.29 16.60 -8 -3 16 127.69 15.40 -8 -3 16 128.89 13.20 -8 -3 16 168.38 17.20 7 3 -16 78.99 12.80 -7 -3 16 101.79 13.20 -7 -3 16 109.79 14.20 -7 -3 16 92.59 11.60 6 3 -16 3.10 5.20 -6 -3 16 9.60 5.50 -6 -3 16 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10 20 3.60 6.50 -1 -10 -20 90.39 13.40 1 10 20 98.79 13.60 -2 -10 -20 -0.60 5.90 2 10 20 6.60 6.30 -3 -10 -20 48.80 11.00 3 10 20 70.99 13.20 -4 -10 -20 112.89 14.70 4 10 20 141.29 16.20 -5 -10 -20 3.40 6.90 5 10 20 5.00 6.80 -6 -10 -20 18.30 8.50 6 10 20 25.50 9.90 -7 -10 -20 42.90 11.40 7 10 20 47.00 12.20 -8 -10 -20 1.80 6.60 8 10 20 -2.50 7.90 -2 11 20 1.90 6.70 1 -11 -20 46.50 11.00 -1 11 20 74.29 14.20 0 -11 -20 34.70 9.60 0 11 20 44.00 10.90 -1 -11 -20 6.90 7.00 1 11 20 -3.50 5.80 -2 -11 -20 142.79 15.20 2 11 20 117.39 14.60 -3 -11 -20 38.30 10.30 3 11 20 46.90 11.50 -4 -11 -20 5.40 6.60 4 11 20 8.50 7.50 -5 -11 -20 117.09 15.10 5 11 20 116.59 14.70 -6 -11 -20 -5.40 5.60 6 11 20 2.30 6.60 -7 -11 -20 40.90 12.50 7 11 20 42.60 10.70 -8 -11 -20 33.10 12.00 8 11 20 42.90 12.40 0 -12 -20 90.19 17.70 0 12 20 83.29 15.00 -1 -12 -20 32.20 10.20 1 12 20 32.60 15.90 -2 -12 -20 -2.70 6.90 2 12 20 3.10 6.80 -3 -12 -20 32.30 10.30 3 12 20 35.00 10.60 -4 -12 -20 142.19 17.40 4 12 20 169.48 17.70 -5 -12 -20 5.60 7.50 5 12 20 5.70 7.20 -6 -12 -20 68.99 13.50 6 12 20 105.19 14.10 -7 -12 -20 12.30 7.80 7 12 20 4.00 6.80 1 13 20 10.20 8.40 -3 -13 -20 7.70 8.60 3 13 20 19.60 8.70 -4 -13 -20 11.80 7.80 4 13 20 19.10 9.20 -5 -13 -20 183.38 18.40 5 13 20 144.39 16.70 -6 -13 -20 3.40 10.40 6 13 20 9.10 7.70 4 0 -21 28.40 10.90 -4 0 21 48.10 17.80 3 0 -21 4.90 7.70 -3 0 21 -3.40 6.80 2 0 -21 38.90 10.50 -2 0 21 37.40 11.30 1 0 -21 86.49 15.10 -1 0 21 114.99 17.50 0 0 -21 1.50 7.70 0 0 21 3.80 7.70 -1 0 -21 60.09 13.70 5 -1 -21 -1.40 6.30 -5 1 21 4.40 7.60 4 -1 -21 31.70 10.20 -4 1 21 10.60 7.70 3 -1 -21 42.70 11.20 -3 1 21 35.70 10.90 2 -1 -21 -3.10 6.60 -2 1 21 -1.90 5.50 1 -1 -21 123.89 17.20 -1 1 21 162.88 17.50 0 -1 -21 115.99 16.40 0 1 21 133.29 16.70 -1 -1 -21 10.00 7.50 1 1 21 -5.30 4.60 -2 -1 -21 20.10 9.40 2 1 21 33.50 10.10 -3 -1 -21 37.60 11.20 5 -2 -21 111.79 16.60 -5 2 21 121.49 16.30 -5 2 21 129.19 16.20 4 -2 -21 15.90 8.60 -4 2 21 7.70 7.70 3 -2 -21 22.10 9.70 -3 2 21 31.80 9.20 2 -2 -21 125.19 16.30 -2 2 21 98.49 13.60 1 -2 -21 31.30 9.90 -1 2 21 22.20 8.40 0 -2 -21 62.99 13.40 0 2 21 80.29 13.50 -1 -2 -21 47.80 12.10 1 2 21 41.80 11.10 -2 -2 -21 -2.20 6.60 2 2 21 1.10 6.80 -3 -2 -21 24.20 9.30 3 2 21 14.60 8.50 -4 -2 -21 101.19 16.00 4 2 21 71.09 15.40 5 -3 -21 -4.70 6.10 -5 3 21 2.30 7.50 -5 3 21 -4.70 6.40 4 -3 -21 85.89 14.40 -4 3 21 76.99 14.20 -4 3 21 60.19 14.20 3 -3 -21 79.69 14.10 -3 3 21 79.39 13.70 2 -3 -21 8.60 7.90 -2 3 21 0.60 6.30 1 -3 -21 139.99 16.30 -1 3 21 146.09 15.60 0 -3 -21 16.60 8.30 0 3 21 21.10 8.10 -1 -3 -21 19.60 8.40 1 3 21 24.90 9.00 -2 -3 -21 35.30 9.90 2 3 21 29.30 11.20 -3 -3 -21 13.80 8.40 3 3 21 13.30 7.90 -4 -3 -21 -0.50 7.90 4 3 21 -10.20 5.70 -5 -3 -21 35.30 10.50 5 3 21 55.49 13.80 5 -4 -21 17.60 9.20 -5 4 21 10.70 7.80 -5 4 21 14.70 9.30 4 -4 -21 7.40 7.60 4 -4 -21 3.70 10.60 -4 4 21 10.80 7.60 -4 4 21 11.30 7.20 3 -4 -21 60.79 12.40 3 -4 -21 45.80 10.30 -3 4 21 83.99 13.80 2 -4 -21 170.48 15.80 2 -4 -21 180.88 18.10 -2 4 21 152.08 16.60 1 -4 -21 16.30 7.50 1 -4 -21 16.40 8.20 -1 4 21 5.30 6.70 0 -4 -21 79.79 12.00 0 -4 -21 97.89 13.50 0 4 21 94.99 14.30 -1 -4 -21 51.39 10.80 -1 -4 -21 13.40 7.80 1 4 21 19.40 8.60 -2 -4 -21 3.70 6.00 2 4 21 10.70 7.70 -3 -4 -21 55.19 10.90 3 4 21 30.00 9.40 -4 -4 -21 67.59 12.40 4 4 21 51.19 11.60 -5 -4 -21 0.40 6.00 5 4 21 4.70 6.80 -6 -4 -21 28.30 9.00 6 4 21 26.00 14.70 5 -5 -21 40.70 10.30 5 -5 -21 54.69 12.70 -5 5 21 60.99 13.30 4 -5 -21 26.50 8.90 4 -5 -21 27.00 9.10 -4 5 21 51.09 11.40 -4 5 21 38.10 10.20 3 -5 -21 52.99 10.90 3 -5 -21 53.69 11.20 -3 5 21 55.59 11.30 -3 5 21 43.50 11.70 2 -5 -21 1.60 5.70 2 -5 -21 -0.70 5.80 -2 5 21 1.80 6.50 1 -5 -21 149.29 15.50 -1 5 21 170.08 17.60 0 -5 -21 15.00 7.50 0 5 21 18.20 7.90 -1 -5 -21 99.49 13.60 1 5 21 113.69 14.20 -2 -5 -21 144.09 15.40 2 5 21 142.59 16.20 -3 -5 -21 0.00 6.30 3 5 21 -4.40 6.20 -4 -5 -21 72.99 12.40 4 5 21 44.80 10.80 -5 -5 -21 49.10 11.50 5 5 21 62.89 13.00 -6 -5 -21 7.70 6.70 6 5 21 -1.80 6.50 5 -6 -21 20.40 9.60 5 -6 -21 39.10 10.60 -5 6 21 19.70 9.20 4 -6 -21 15.40 7.70 -4 6 21 13.90 8.10 3 -6 -21 51.79 11.10 -3 6 21 37.90 10.60 -3 6 21 31.60 9.90 2 -6 -21 27.80 8.80 -2 6 21 21.50 9.10 1 -6 -21 -2.60 5.20 -1 6 21 4.20 6.70 0 -6 -21 129.59 14.80 0 6 21 123.09 15.80 -1 -6 -21 55.49 11.60 1 6 21 45.10 10.60 -2 -6 -21 5.90 6.70 2 6 21 12.50 7.90 -3 -6 -21 46.00 10.70 3 6 21 55.99 11.50 -4 -6 -21 23.60 9.70 4 6 21 38.40 10.80 -5 -6 -21 29.00 10.00 5 6 21 44.30 12.00 -6 -6 -21 119.29 15.10 6 6 21 85.29 14.20 -7 -6 -21 16.40 8.20 4 -7 -21 66.59 12.40 -4 7 21 39.70 11.00 3 -7 -21 -2.80 5.50 -3 7 21 -3.50 6.30 2 -7 -21 18.10 7.20 -2 7 21 41.50 10.40 -2 7 21 43.00 14.80 1 -7 -21 39.80 10.30 -1 7 21 45.80 10.20 0 -7 -21 -2.80 5.40 0 7 21 7.00 7.00 -1 -7 -21 102.89 13.60 1 7 21 112.59 15.10 -2 -7 -21 100.39 13.60 2 7 21 95.19 14.00 -3 -7 -21 -1.00 5.60 3 7 21 -4.40 5.60 -4 -7 -21 81.99 13.20 4 7 21 56.29 12.30 -5 -7 -21 62.09 12.90 5 7 21 66.69 13.20 -6 -7 -21 12.80 7.30 6 7 21 1.20 7.40 -7 -7 -21 87.19 14.70 7 7 21 102.49 25.60 3 -8 -21 64.39 12.10 -3 8 21 51.69 13.10 2 -8 -21 1.40 6.00 -2 8 21 1.30 6.60 -2 8 21 0.60 6.00 1 -8 -21 84.19 12.90 -1 8 21 64.59 12.40 0 -8 -21 45.10 10.50 0 8 21 41.60 10.60 -1 -8 -21 -1.30 5.50 1 8 21 -4.90 5.40 -2 -8 -21 7.60 6.50 2 8 21 31.10 9.70 -3 -8 -21 56.09 11.70 3 8 21 76.89 13.20 -4 -8 -21 5.30 5.90 4 8 21 19.50 8.40 -5 -8 -21 57.09 12.40 5 8 21 65.29 12.40 -6 -8 -21 83.79 13.80 6 8 21 70.69 13.90 -7 -8 -21 5.30 6.90 7 8 21 0.80 7.40 -3 9 21 -0.80 7.00 2 -9 -21 126.49 15.40 -2 9 21 136.59 17.10 1 -9 -21 54.59 11.70 -1 9 21 35.40 10.20 0 -9 -21 12.20 7.80 0 9 21 8.70 7.30 -1 -9 -21 54.49 12.00 1 9 21 56.79 11.60 -2 -9 -21 8.10 6.90 2 9 21 13.60 8.40 -3 -9 -21 -1.10 5.10 3 9 21 9.10 8.10 -4 -9 -21 78.49 14.40 4 9 21 112.59 14.90 -5 -9 -21 69.19 13.60 5 9 21 45.90 10.80 -6 -9 -21 3.50 7.40 6 9 21 12.10 8.30 -7 -9 -21 48.50 11.70 1 -10 -21 56.89 11.70 -1 10 21 82.59 14.40 0 -10 -21 90.39 13.50 0 10 21 98.99 14.10 -1 -10 -21 0.60 6.60 1 10 21 -8.80 5.50 -2 -10 -21 83.59 14.80 2 10 21 94.89 14.20 -3 -10 -21 10.80 7.80 3 10 21 26.70 8.80 -4 -10 -21 2.70 7.40 4 10 21 4.40 7.00 -5 -10 -21 60.19 13.30 5 10 21 58.29 12.50 -6 -10 -21 133.29 17.10 6 10 21 124.59 15.70 -1 -11 -21 74.59 14.10 1 11 21 77.49 13.40 -2 -11 -21 -4.60 6.20 2 11 21 0.60 6.70 -3 -11 -21 39.50 11.10 3 11 21 46.90 11.50 -4 -11 -21 119.79 15.60 4 11 21 97.79 14.00 -5 -11 -21 10.20 7.00 5 11 21 19.90 9.50 -6 -11 -21 56.09 19.90 2 12 21 57.89 11.80 3 12 21 3.80 6.70 4 12 21 -14.10 4.90 5 12 21 85.69 14.90 2 -2 -22 -9.10 6.20 1 -2 -22 70.19 14.20 0 -2 -22 83.99 15.60 -1 -2 -22 9.00 7.40 3 -3 -22 7.00 8.50 -3 3 22 33.90 10.70 2 -3 -22 103.19 15.90 -2 3 22 56.69 13.60 1 -3 -22 22.40 9.30 -1 3 22 32.80 10.10 0 -3 -22 24.00 9.90 0 3 22 24.50 10.10 -1 -3 -22 45.00 11.80 1 3 22 79.09 19.90 -2 -3 -22 8.00 9.40 3 -4 -22 18.00 8.60 -3 4 22 42.90 11.40 2 -4 -22 -3.70 6.50 -2 4 22 4.60 7.60 1 -4 -22 83.69 14.40 -1 4 22 87.19 14.60 0 4 22 35.50 10.70 -1 -4 -22 15.70 12.70 1 4 22 9.60 7.50 -2 -4 -22 80.89 13.40 2 4 22 53.19 12.30 -3 -4 -22 23.80 8.40 3 -5 -22 50.09 11.20 3 -5 -22 39.70 12.30 -3 5 22 53.39 12.00 2 -5 -22 110.09 14.90 -2 5 22 93.79 14.80 1 -5 -22 2.70 6.30 -1 5 22 3.30 7.40 0 -5 -22 56.79 11.20 0 5 22 63.79 13.00 -1 -5 -22 42.70 10.60 1 5 22 81.89 13.10 -2 -5 -22 3.70 6.80 2 5 22 6.20 7.80 -3 -5 -22 53.39 11.70 3 5 22 55.19 12.50 -4 -5 -22 81.39 13.50 3 -6 -22 18.20 8.20 -3 6 22 24.00 9.40 2 -6 -22 -2.00 5.70 -2 6 22 6.30 7.50 1 -6 -22 78.09 13.10 -1 6 22 83.49 14.50 0 -6 -22 30.70 9.10 0 6 22 31.80 10.50 -1 -6 -22 30.30 9.90 1 6 22 65.39 13.00 -2 -6 -22 135.29 15.90 2 6 22 132.89 15.50 -3 -6 -22 23.70 8.80 3 6 22 7.70 6.80 -4 -6 -22 11.00 7.60 4 6 22 -5.70 8.90 -5 -6 -22 62.99 12.60 2 -7 -22 7.50 7.00 -2 7 22 16.50 8.60 1 -7 -22 0.30 5.90 -1 7 22 17.40 8.40 0 -7 -22 64.09 12.40 0 7 22 74.99 13.90 -1 -7 -22 10.60 7.60 1 7 22 7.40 7.90 -2 -7 -22 8.20 6.60 2 7 22 0.70 6.40 -3 -7 -22 36.50 10.30 3 7 22 37.70 10.00 -4 -7 -22 52.99 12.50 4 7 22 55.09 12.80 -5 -7 -22 9.30 7.50 1 -8 -22 26.60 9.50 -1 8 22 47.80 11.60 0 -8 -22 12.80 8.00 0 8 22 -3.50 6.00 -1 -8 -22 61.49 12.40 1 8 22 48.50 12.20 -2 -8 -22 46.40 10.60 2 8 22 56.69 11.60 -3 -8 -22 19.60 8.80 3 8 22 4.20 6.60 -4 -8 -22 40.90 11.50 4 8 22 28.40 10.20 -5 -8 -22 61.79 13.50 0 -9 -22 106.89 15.20 0 9 22 130.19 16.30 -1 -9 -22 -5.30 5.40 1 9 22 0.70 6.00 -2 -9 -22 57.89 12.20 2 9 22 56.49 12.70 -3 -9 -22 33.40 10.40 3 9 22 27.50 9.50 -4 -9 -22 2.20 6.40 4 9 22 -1.50 6.60 -5 -9 -22 16.60 13.50 1 10 22 101.19 14.90 2 10 22 4.10 7.00 3 10 22 13.40 8.70 4 10 22 55.89 20.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 80002 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_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.66865(2) 0.28076(2) 0.72778(2) 0.01834(3) Uani d . . . 1.0 . . S S1 0.50132(5) 0.14875(5) 0.87116(4) 0.02654(12) Uani d . . . 1.0 . . P P1 0.76113(5) 0.09300(5) 0.72158(4) 0.01914(11) Uani d . . . 1.0 . . P P2 0.82539(5) 0.27484(5) 0.63744(4) 0.01932(11) Uani d . . . 1.0 . . N N1 0.56922(17) 0.46408(17) 0.72052(13) 0.0236(4) Uani d . . . 1.0 . . C C1 0.53422(19) 0.2680(2) 0.80605(15) 0.0206(4) Uani d . . . 1.0 . . C C2 0.4506(2) 0.3766(2) 0.81168(16) 0.0232(5) Uani d . . . 1.0 . . C C3 0.3578(2) 0.3673(2) 0.86950(15) 0.0240(5) Uani d . . . 1.0 . . C C4 0.2579(2) 0.4581(3) 0.88904(18) 0.0319(6) Uani d . . . 1.0 . . H H4A 0.242543 0.541845 0.861559 0.038 Uiso calc U . R 1.0 . . C C5 0.1821(2) 0.4240(3) 0.94887(18) 0.0355(6) Uani d . . . 1.0 . . H H5A 0.114661 0.485164 0.962613 0.043 Uiso calc U . R 1.0 . . C C6 0.2028(2) 0.3008(3) 0.98980(17) 0.0355(6) Uani d . . . 1.0 . . H H6A 0.150021 0.279677 1.031338 0.043 Uiso calc U . R 1.0 . . C C7 0.2986(2) 0.2106(3) 0.97026(17) 0.0328(6) Uani d . . . 1.0 . . H H7A 0.312503 0.127281 0.997438 0.039 Uiso calc U . R 1.0 . . C C8 0.3754(2) 0.2445(2) 0.90934(16) 0.0247(5) Uani d . . . 1.0 . . C C9 0.4725(2) 0.4825(2) 0.76200(17) 0.0272(5) Uani d . . . 1.0 . . H H9A 0.418308 0.562162 0.759896 0.033 Uiso calc U . R 1.0 . . C C10 0.5970(2) 0.5681(2) 0.67061(17) 0.0254(5) Uani d . . . 1.0 . . H H10A 0.52455 0.645131 0.662785 0.03 Uiso calc U . R 1.0 . . H H10B 0.618289 0.564844 0.610455 0.03 Uiso calc U . R 1.0 . . C C11 0.7002(2) 0.5676(2) 0.71838(16) 0.0250(5) Uani d . . . 1.0 . . C C12 0.7305(3) 0.5047(2) 0.80906(18) 0.0330(6) Uani d . . . 1.0 . . H H12A 0.687032 0.459845 0.841601 0.04 Uiso calc U . R 1.0 . . C C13 0.8254(3) 0.5062(3) 0.8540(2) 0.0452(7) Uani d . . . 1.0 . . H H13A 0.845262 0.462157 0.916417 0.054 Uiso calc U . R 1.0 . . C C14 0.8884(3) 0.5701(3) 0.8089(2) 0.0456(8) Uani d . . . 1.0 . . H H14A 0.952714 0.569214 0.840044 0.055 Uiso calc U . R 1.0 . . C C15 0.8600(2) 0.6381(2) 0.7162(2) 0.0342(6) Uani d . . . 1.0 . . C C16 0.9202(3) 0.7111(3) 0.6695(2) 0.0449(8) Uani d . . . 1.0 . . H H16A 0.985381 0.709954 0.699804 0.054 Uiso calc U . R 1.0 . . C C17 0.8861(3) 0.7824(3) 0.5824(2) 0.0503(8) Uani d . . . 1.0 . . H H17A 0.925161 0.833384 0.55269 0.06 Uiso calc U . R 1.0 . . C C18 0.7929(3) 0.7813(3) 0.5359(2) 0.0472(8) Uani d . . . 1.0 . . H H18A 0.769855 0.830911 0.474578 0.057 Uiso calc U . R 1.0 . . C C19 0.7351(2) 0.7091(3) 0.57846(18) 0.0339(6) Uani d . . . 1.0 . . H H19A 0.673972 0.707695 0.545503 0.041 Uiso calc U . R 1.0 . . C C20 0.7642(2) 0.6371(2) 0.66963(17) 0.0260(5) Uani d . . . 1.0 . . C C21 0.66929(19) 0.0222(2) 0.70294(17) 0.0243(5) Uani d . . . 1.0 . . C C22 0.5875(3) 0.0814(3) 0.6278(2) 0.0462(8) Uani d . . . 1.0 . . H H22A 0.58213 0.156848 0.585696 0.055 Uiso calc U . R 1.0 . . C C23 0.5132(3) 0.0299(3) 0.6139(3) 0.0611(10) Uani d . . . 1.0 . . H H23A 0.456991 0.070251 0.562306 0.073 Uiso calc U . R 1.0 . . C C24 0.5209(2) -0.0793(3) 0.6749(3) 0.0505(9) Uani d . . . 1.0 . . H H24A 0.469674 -0.113981 0.665638 0.061 Uiso calc U . R 1.0 . . C C25 0.6017(3) -0.1374(3) 0.7482(2) 0.0449(8) Uani d . . . 1.0 . . H H25A 0.607056 -0.213288 0.789684 0.054 Uiso calc U . R 1.0 . . C C26 0.6767(2) -0.0878(2) 0.76375(19) 0.0332(6) Uani d . . . 1.0 . . H H26A 0.732544 -0.128952 0.815616 0.04 Uiso calc U . R 1.0 . . C C27 0.87323(19) -0.0145(2) 0.81433(15) 0.0220(5) Uani d . . . 1.0 . . C C28 0.8541(2) -0.0019(2) 0.89788(16) 0.0273(5) Uani d . . . 1.0 . . H H28A 0.783172 0.062216 0.905015 0.033 Uiso calc U . R 1.0 . . C C29 0.9383(2) -0.0827(2) 0.97086(18) 0.0336(6) Uani d . . . 1.0 . . H H29A 0.923902 -0.07495 1.028065 0.04 Uiso calc U . R 1.0 . . C C30 1.0428(2) -0.1742(2) 0.96036(19) 0.0362(6) Uani d . . . 1.0 . . H H30A 1.101035 -0.228658 1.01005 0.043 Uiso calc U . R 1.0 . . C C31 1.0626(2) -0.1863(2) 0.8775(2) 0.0390(7) Uani d . . . 1.0 . . H H31A 1.134723 -0.24935 0.870532 0.047 Uiso calc U . R 1.0 . . C C32 0.9781(2) -0.1074(2) 0.80384(18) 0.0313(5) Uani d . . . 1.0 . . H H32A 0.992036 -0.11695 0.747148 0.038 Uiso calc U . R 1.0 . . C C33 0.97144(19) 0.2341(2) 0.68957(15) 0.0204(4) Uani d . . . 1.0 . . C C34 1.0764(2) 0.1468(2) 0.67382(17) 0.0300(5) Uani d . . . 1.0 . . H H34A 1.073181 0.108022 0.633415 0.036 Uiso calc U . R 1.0 . . C C35 1.1865(2) 0.1161(3) 0.71736(19) 0.0354(6) Uani d . . . 1.0 . . H H35A 1.258294 0.056473 0.706351 0.043 Uiso calc U . R 1.0 . . C C36 1.1920(2) 0.1715(3) 0.77621(18) 0.0346(6) Uani d . . . 1.0 . . H H36A 1.267248 0.149305 0.806221 0.041 Uiso calc U . R 1.0 . . C C37 1.0886(2) 0.2589(3) 0.79165(17) 0.0333(6) Uani d . . . 1.0 . . H H37A 1.092676 0.29781 0.8317 0.04 Uiso calc U . R 1.0 . . C C38 0.9782(2) 0.2903(2) 0.74875(16) 0.0284(5) Uani d . . . 1.0 . . H H38A 0.906986 0.350507 0.759791 0.034 Uiso calc U . R 1.0 . . C C39 0.7970(2) 0.3961(2) 0.53104(15) 0.0221(4) Uani d . . . 1.0 . . C C40 0.8850(2) 0.4330(2) 0.49000(17) 0.0310(6) Uani d . . . 1.0 . . H H40A 0.965488 0.392107 0.517177 0.037 Uiso calc U . R 1.0 . . C C41 0.8544(3) 0.5297(3) 0.40924(18) 0.0391(7) Uani d . . . 1.0 . . H H41A 0.914655 0.553922 0.38066 0.047 Uiso calc U . R 1.0 . . C C42 0.7372(3) 0.5910(3) 0.37009(18) 0.0371(6) Uani d . . . 1.0 . . H H42A 0.716932 0.657935 0.315294 0.045 Uiso calc U . R 1.0 . . C C43 0.6491(2) 0.5554(2) 0.41017(17) 0.0314(6) Uani d . . . 1.0 . . H H43A 0.568674 0.597484 0.382798 0.038 Uiso calc U . R 1.0 . . C C44 0.6785(2) 0.4581(2) 0.49052(16) 0.0274(5) Uani d . . . 1.0 . . H H44A 0.618015 0.433385 0.518084 0.033 Uiso calc U . R 1.0 . . C C45 0.8360(2) 0.1352(2) 0.62078(15) 0.0217(4) Uani d . . . 1.0 . . H H45A 0.78994 0.152576 0.565041 0.026 Uiso calc U . R 1.0 . . H H45B 0.920147 0.074799 0.624147 0.026 Uiso calc U . R 1.0 . . O O1S 1.3389(2) -0.3194(3) 1.01823(19) 0.1006(12) Uani d . . . 1.0 . . C C1S 1.4822(5) -0.3475(4) 0.9127(3) 0.0831(15) Uani d . . . 1.0 . . H H1SA 1.463554 -0.311444 0.847575 0.125 Uiso calc U . R 1.0 . . H H1SB 1.489612 -0.431613 0.933376 0.125 Uiso calc U . R 1.0 . . H H1SC 1.558359 -0.347772 0.928659 0.125 Uiso calc U . R 1.0 . . C C2S 1.3834(3) -0.2742(3) 0.9561(2) 0.0511(9) Uani d . . . 1.0 . . C C3S 1.3478(4) -0.1400(3) 0.9190(3) 0.0685(11) Uani d . . . 1.0 . . H H3SA 1.419692 -0.124219 0.917429 0.103 Uiso calc U . R 1.0 . . H H3SB 1.291847 -0.100916 0.957037 0.103 Uiso calc U . R 1.0 . . H H3SC 1.308237 -0.106681 0.858258 0.103 Uiso calc U . R 1.0 . . Cl Cl 0.2296(12) 0.8124(11) 0.6395(8) 0.0151(17) Uani d U P . 0.289(18) A 1 O O1 0.2762(18) 0.871(2) 0.6792(19) 0.070(6) Uani d U P . 0.289(18) A 1 O O2 0.2056(19) 0.7198(18) 0.7107(13) 0.055(6) Uani d U P . 0.289(18) A 1 O O3 0.109(3) 0.911(3) 0.588(2) 0.042(4) Uani d U P . 0.289(18) A 1 O O4 0.311(3) 0.759(3) 0.581(3) 0.029(5) Uani d U P . 0.289(18) A 1 Cl Cl' 0.2439(14) 0.8234(14) 0.6298(10) 0.035(2) Uani d U P . 0.326(7) B 2 O O1' 0.2727(12) 0.7794(12) 0.7254(8) 0.063(5) Uani d U P . 0.326(7) B 2 O O2' 0.2674(8) 0.9313(7) 0.5925(7) 0.071(3) Uani d U P . 0.326(7) B 2 O O3' 0.1137(14) 0.878(2) 0.6111(18) 0.068(5) Uani d U P . 0.326(7) B 2 O O4' 0.292(2) 0.742(2) 0.589(2) 0.047(5) Uani d U P . 0.326(7) B 2 Cl Cl'' 0.2241(14) 0.8152(13) 0.6411(9) 0.044(3) Uani d U P . 0.385(18) C 3 O O1'' 0.2969(18) 0.8211(18) 0.7054(11) 0.055(4) Uani d U P . 0.385(18) C 3 O O2'' 0.129(2) 0.911(3) 0.600(2) 0.072(6) Uani d U P . 0.385(18) C 3 O O3'' 0.1976(16) 0.7132(16) 0.6844(14) 0.064(5) Uani d U P . 0.385(18) C 3 O O4'' 0.320(3) 0.776(3) 0.577(2) 0.056(7) Uani d U P . 0.385(18) C 3 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 Pt 0.01614(4) 0.01598(4) 0.02071(5) -0.00614(3) 0.00270(3) -0.00474(3) S1 0.0233(3) 0.0221(3) 0.0303(3) -0.0095(2) 0.0071(2) -0.0054(2) P1 0.0171(2) 0.0169(3) 0.0216(3) -0.0067(2) 0.0026(2) -0.0052(2) P2 0.0179(2) 0.0183(3) 0.0196(3) -0.0075(2) 0.0018(2) -0.0041(2) N1 0.0228(9) 0.0165(9) 0.0291(11) -0.0077(8) 0.0037(8) -0.0057(8) C1 0.0199(10) 0.0199(11) 0.0202(11) -0.0094(9) 0.0009(8) -0.0033(9) C2 0.0202(10) 0.0238(12) 0.0250(12) -0.0080(9) 0.0031(9) -0.0098(10) C3 0.0209(10) 0.0310(13) 0.0211(11) -0.0103(10) 0.0030(8) -0.0111(10) C4 0.0259(12) 0.0344(14) 0.0360(14) -0.0094(11) 0.0068(10) -0.0177(12) C5 0.0228(11) 0.0563(19) 0.0323(14) -0.0128(12) 0.0079(10) -0.0268(14) C6 0.0275(12) 0.0573(19) 0.0247(13) -0.0223(13) 0.0073(10) -0.0129(13) C7 0.0289(12) 0.0404(15) 0.0277(13) -0.0179(12) 0.0042(10) -0.0063(12) C8 0.0208(10) 0.0306(13) 0.0217(12) -0.0104(10) 0.0026(9) -0.0085(10) C9 0.0237(11) 0.0218(12) 0.0318(13) -0.0047(9) 0.0036(10) -0.0107(10) C10 0.0250(11) 0.0177(11) 0.0299(13) -0.0082(9) 0.0023(9) -0.0050(10) C11 0.0278(11) 0.0169(11) 0.0272(12) -0.0049(9) 0.0023(9) -0.0097(10) C12 0.0444(15) 0.0237(13) 0.0297(14) -0.0113(12) 0.0010(11) -0.0112(11) C13 0.064(2) 0.0347(16) 0.0314(16) -0.0125(15) -0.0128(14) -0.0124(13) C14 0.0453(16) 0.0389(17) 0.057(2) -0.0122(14) -0.0133(15) -0.0257(15) C15 0.0309(13) 0.0305(14) 0.0461(17) -0.0093(11) 0.0029(12) -0.0233(13) C16 0.0337(14) 0.0541(19) 0.068(2) -0.0253(14) 0.0147(14) -0.0395(18) C17 0.0445(17) 0.060(2) 0.067(2) -0.0366(17) 0.0256(16) -0.0319(19) C18 0.0462(17) 0.055(2) 0.0450(18) -0.0317(16) 0.0152(14) -0.0110(15) C19 0.0296(12) 0.0383(15) 0.0350(15) -0.0174(12) 0.0067(11) -0.0107(12) C20 0.0229(11) 0.0230(12) 0.0329(13) -0.0070(9) 0.0042(9) -0.0142(10) C21 0.0189(10) 0.0222(12) 0.0348(13) -0.0088(9) 0.0058(9) -0.0136(10) C22 0.0399(16) 0.0375(17) 0.060(2) -0.0204(14) -0.0133(14) -0.0070(15) C23 0.0386(17) 0.055(2) 0.094(3) -0.0197(16) -0.0212(18) -0.026(2) C24 0.0269(13) 0.0441(18) 0.101(3) -0.0199(13) 0.0132(16) -0.0437(19) C25 0.0403(15) 0.0318(15) 0.074(2) -0.0232(13) 0.0220(15) -0.0246(15) C26 0.0337(13) 0.0287(14) 0.0410(15) -0.0171(11) 0.0087(11) -0.0123(12) C27 0.0202(10) 0.0168(11) 0.0257(12) -0.0081(9) 0.0005(9) -0.0028(9) C28 0.0236(11) 0.0274(13) 0.0268(12) -0.0092(10) 0.0028(9) -0.0067(10) C29 0.0352(13) 0.0363(15) 0.0261(13) -0.0167(12) -0.0001(10) -0.0044(11) C30 0.0342(13) 0.0278(14) 0.0362(15) -0.0119(11) -0.0103(11) 0.0021(12) C31 0.0297(13) 0.0223(13) 0.0509(18) -0.0003(11) -0.0046(12) -0.0083(13) C32 0.0288(12) 0.0240(13) 0.0348(14) -0.0049(10) 0.0000(10) -0.0100(11) C33 0.0189(10) 0.0217(11) 0.0198(11) -0.0103(9) 0.0022(8) -0.0042(9) C34 0.0233(11) 0.0343(14) 0.0320(14) -0.0099(10) 0.0025(10) -0.0137(11) C35 0.0194(11) 0.0391(16) 0.0388(15) -0.0054(11) 0.0008(10) -0.0115(13) C36 0.0294(12) 0.0372(15) 0.0306(14) -0.0174(12) -0.0075(10) 0.0019(12) C37 0.0385(14) 0.0346(15) 0.0266(13) -0.0175(12) -0.0066(11) -0.0062(11) C38 0.0286(12) 0.0260(13) 0.0266(13) -0.0080(10) -0.0011(10) -0.0083(10) C39 0.0239(10) 0.0207(11) 0.0193(11) -0.0088(9) 0.0007(8) -0.0045(9) C40 0.0273(12) 0.0361(14) 0.0265(13) -0.0166(11) 0.0024(10) -0.0029(11) C41 0.0405(15) 0.0495(18) 0.0284(14) -0.0300(14) 0.0022(11) -0.0009(13) C42 0.0473(16) 0.0327(15) 0.0252(13) -0.0224(13) -0.0056(11) 0.0057(11) C43 0.0317(13) 0.0298(14) 0.0259(13) -0.0115(11) -0.0068(10) -0.0019(11) C44 0.0259(11) 0.0292(13) 0.0259(12) -0.0141(10) 0.0018(9) -0.0049(10) C45 0.0217(10) 0.0213(11) 0.0231(11) -0.0102(9) 0.0032(8) -0.0077(9) O1S 0.0507(15) 0.110(3) 0.0650(18) -0.0153(16) 0.0149(14) 0.0339(17) C1S 0.127(4) 0.044(2) 0.057(2) -0.025(2) 0.036(3) -0.0111(19) C2S 0.0380(16) 0.062(2) 0.0289(16) -0.0109(15) 0.0001(12) 0.0009(15) C3S 0.075(3) 0.058(2) 0.054(2) -0.006(2) 0.0081(19) -0.027(2) Cl 0.006(3) 0.029(3) 0.013(3) -0.005(2) 0.003(2) -0.013(3) O1 0.047(6) 0.081(12) 0.109(17) -0.028(8) -0.009(8) -0.060(11) O2 0.042(7) 0.034(7) 0.043(8) 0.000(5) 0.013(6) 0.018(6) O3 0.036(7) 0.030(7) 0.039(9) 0.004(5) -0.011(6) -0.009(5) O4 0.024(9) 0.033(9) 0.027(7) -0.008(6) 0.006(6) -0.010(6) Cl' 0.021(3) 0.049(3) 0.029(4) -0.009(2) 0.002(2) -0.015(2) O1' 0.073(9) 0.055(8) 0.023(4) 0.012(6) -0.011(5) -0.015(4) O2' 0.088(6) 0.050(5) 0.084(7) -0.042(5) 0.015(5) -0.019(4) O3' 0.012(5) 0.114(15) 0.072(11) -0.007(6) -0.001(5) -0.049(11) O4' 0.048(11) 0.046(8) 0.040(8) -0.004(6) 0.007(6) -0.029(7) Cl'' 0.042(5) 0.042(4) 0.049(4) -0.016(3) 0.010(3) -0.021(3) O1'' 0.058(7) 0.079(12) 0.046(8) -0.036(7) 0.003(5) -0.034(8) O2'' 0.071(10) 0.044(7) 0.047(8) 0.026(7) -0.023(7) -0.012(6) O3'' 0.049(5) 0.057(5) 0.093(12) -0.038(4) 0.008(6) -0.013(6) O4'' 0.043(7) 0.079(14) 0.039(7) -0.018(7) 0.007(5) -0.023(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 C1 Pt N1 . . 78.27(8) ? C1 Pt P1 . . 102.04(7) ? N1 Pt P1 . . 173.64(6) ? C1 Pt P2 . . 173.70(6) ? N1 Pt P2 . . 107.70(5) ? P1 Pt P2 . . 71.80(2) ? C1 S1 C8 . . 92.97(11) ? C21 P1 C27 . . 108.77(11) ? C21 P1 C45 . . 109.56(11) ? C27 P1 C45 . . 109.58(10) ? C21 P1 Pt . . 118.22(8) ? C27 P1 Pt . . 113.93(8) ? C45 P1 Pt . . 95.85(7) ? C21 P1 P2 . . 140.87(9) ? C27 P1 P2 . . 107.90(7) ? C45 P1 P2 . . 43.80(7) ? Pt P1 P2 . . 55.682(18) ? C39 P2 C33 . . 109.24(10) ? C39 P2 C45 . . 110.20(11) ? C33 P2 C45 . . 105.49(10) ? C39 P2 Pt . . 119.02(8) ? C33 P2 Pt . . 118.06(7) ? C45 P2 Pt . . 92.40(7) ? C39 P2 P1 . . 140.19(8) ? C33 P2 P1 . . 107.18(7) ? C45 P2 P1 . . 43.31(7) ? Pt P2 P1 . . 52.522(17) ? C9 N1 C10 . . 119.4(2) ? C9 N1 Pt . . 114.23(16) ? C10 N1 Pt . . 126.34(15) ? C2 C1 S1 . . 110.51(16) ? C2 C1 Pt . . 115.16(16) ? S1 C1 Pt . . 134.31(13) ? C1 C2 C3 . . 115.3(2) ? C1 C2 C9 . . 115.0(2) ? C3 C2 C9 . . 129.6(2) ? C4 C3 C8 . . 118.9(2) ? C4 C3 C2 . . 130.6(2) ? C8 C3 C2 . . 110.5(2) ? C5 C4 C3 . . 119.0(3) ? C5 C4 H4A . . 120.5 ? C3 C4 H4A . . 120.5 ? C4 C5 C6 . . 121.4(2) ? C4 C5 H5A . . 119.3 ? C6 C5 H5A . . 119.3 ? C7 C6 C5 . . 120.6(2) ? C7 C6 H6A . . 119.7 ? C5 C6 H6A . . 119.7 ? C6 C7 C8 . . 118.4(3) ? C6 C7 H7A . . 120.8 ? C8 C7 H7A . . 120.8 ? C7 C8 C3 . . 121.7(2) ? C7 C8 S1 . . 127.6(2) ? C3 C8 S1 . . 110.69(16) ? N1 C9 C2 . . 117.2(2) ? N1 C9 H9A . . 121.4 ? C2 C9 H9A . . 121.4 ? N1 C10 C11 . . 111.63(19) ? N1 C10 H10A . . 109.3 ? C11 C10 H10A . . 109.3 ? N1 C10 H10B . . 109.3 ? C11 C10 H10B . . 109.3 ? H10A C10 H10B . . 108.0 ? C12 C11 C20 . . 119.6(2) ? C12 C11 C10 . . 120.8(2) ? C20 C11 C10 . . 119.6(2) ? C11 C12 C13 . . 120.8(3) ? C11 C12 H12A . . 119.6 ? C13 C12 H12A . . 119.6 ? C14 C13 C12 . . 120.6(3) ? C14 C13 H13A . . 119.7 ? C12 C13 H13A . . 119.7 ? C13 C14 C15 . . 121.1(3) ? C13 C14 H14A . . 119.4 ? C15 C14 H14A . . 119.4 ? C14 C15 C16 . . 121.6(3) ? C14 C15 C20 . . 118.9(3) ? C16 C15 C20 . . 119.5(3) ? C17 C16 C15 . . 120.9(3) ? C17 C16 H16A . . 119.6 ? C15 C16 H16A . . 119.6 ? C16 C17 C18 . . 120.1(3) ? C16 C17 H17A . . 119.9 ? C18 C17 H17A . . 119.9 ? C19 C18 C17 . . 120.4(3) ? C19 C18 H18A . . 119.8 ? C17 C18 H18A . . 119.8 ? C18 C19 C20 . . 121.6(3) ? C18 C19 H19A . . 119.2 ? C20 C19 H19A . . 119.2 ? C19 C20 C11 . . 123.5(2) ? C19 C20 C15 . . 117.5(2) ? C11 C20 C15 . . 119.0(2) ? C22 C21 C26 . . 119.8(2) ? C22 C21 P1 . . 119.0(2) ? C26 C21 P1 . . 121.2(2) ? C21 C22 C23 . . 119.7(3) ? C21 C22 H22A . . 120.1 ? C23 C22 H22A . . 120.1 ? C24 C23 C22 . . 120.1(3) ? C24 C23 H23A . . 120.0 ? C22 C23 H23A . . 120.0 ? C25 C24 C23 . . 120.1(3) ? C25 C24 H24A . . 120.0 ? C23 C24 H24A . . 120.0 ? C24 C25 C26 . . 121.0(3) ? C24 C25 H25A . . 119.5 ? C26 C25 H25A . . 119.5 ? C21 C26 C25 . . 119.4(3) ? C21 C26 H26A . . 120.3 ? C25 C26 H26A . . 120.3 ? C32 C27 C28 . . 119.7(2) ? C32 C27 P1 . . 121.76(19) ? C28 C27 P1 . . 118.55(17) ? C29 C28 C27 . . 120.3(2) ? C29 C28 H28A . . 119.9 ? C27 C28 H28A . . 119.9 ? C30 C29 C28 . . 120.1(3) ? C30 C29 H29A . . 120.0 ? C28 C29 H29A . . 120.0 ? C31 C30 C29 . . 119.8(2) ? C31 C30 H30A . . 120.1 ? C29 C30 H30A . . 120.1 ? C30 C31 C32 . . 120.9(3) ? C30 C31 H31A . . 119.5 ? C32 C31 H31A . . 119.5 ? C27 C32 C31 . . 119.2(3) ? C27 C32 H32A . . 120.4 ? C31 C32 H32A . . 120.4 ? C34 C33 C38 . . 119.1(2) ? C34 C33 P2 . . 121.96(18) ? C38 C33 P2 . . 118.88(17) ? C33 C34 C35 . . 119.9(2) ? C33 C34 H34A . . 120.0 ? C35 C34 H34A . . 120.0 ? C36 C35 C34 . . 120.4(3) ? C36 C35 H35A . . 119.8 ? C34 C35 H35A . . 119.8 ? C37 C36 C35 . . 120.1(2) ? C37 C36 H36A . . 120.0 ? C35 C36 H36A . . 120.0 ? C36 C37 C38 . . 120.1(2) ? C36 C37 H37A . . 120.0 ? C38 C37 H37A . . 120.0 ? C37 C38 C33 . . 120.3(2) ? C37 C38 H38A . . 119.8 ? C33 C38 H38A . . 119.8 ? C40 C39 C44 . . 119.5(2) ? C40 C39 P2 . . 123.49(18) ? C44 C39 P2 . . 116.99(17) ? C41 C40 C39 . . 119.7(2) ? C41 C40 H40A . . 120.2 ? C39 C40 H40A . . 120.2 ? C42 C41 C40 . . 120.5(2) ? C42 C41 H41A . . 119.7 ? C40 C41 H41A . . 119.7 ? C43 C42 C41 . . 120.3(2) ? C43 C42 H42A . . 119.8 ? C41 C42 H42A . . 119.8 ? C42 C43 C44 . . 119.9(2) ? C42 C43 H43A . . 120.1 ? C44 C43 H43A . . 120.1 ? C43 C44 C39 . . 120.1(2) ? C43 C44 H44A . . 119.9 ? C39 C44 H44A . . 119.9 ? P1 C45 P2 . . 92.89(10) ? P1 C45 H45A . . 113.1 ? P2 C45 H45A . . 113.1 ? P1 C45 H45B . . 113.1 ? P2 C45 H45B . . 113.1 ? H45A C45 H45B . . 110.5 ? C2S C1S H1SA . . 109.5 ? C2S C1S H1SB . . 109.5 ? H1SA C1S H1SB . . 109.5 ? C2S C1S H1SC . . 109.5 ? H1SA C1S H1SC . . 109.5 ? H1SB C1S H1SC . . 109.5 ? O1S C2S C3S . . 122.0(4) ? O1S C2S C1S . . 122.8(4) ? C3S C2S C1S . . 115.2(3) ? C2S C3S H3SA . . 109.5 ? C2S C3S H3SB . . 109.5 ? H3SA C3S H3SB . . 109.5 ? C2S C3S H3SC . . 109.5 ? H3SA C3S H3SC . . 109.5 ? H3SB C3S H3SC . . 109.5 ? O1 Cl O4 . . 112.(2) ? O1 Cl O2 . . 108.4(14) ? O4 Cl O2 . . 110.7(16) ? O1 Cl O3 . . 106.3(17) ? O4 Cl O3 . . 111.(2) ? O2 Cl O3 . . 108.1(18) ? O4' Cl' O1' . . 116.7(18) ? O4' Cl' O2' . . 114.7(15) ? O1' Cl' O2' . . 106.9(13) ? O4' Cl' O3' . . 108.(2) ? O1' Cl' O3' . . 108.5(16) ? O2' Cl' O3' . . 100.5(14) ? O2'' Cl'' O3'' . . 112.(2) ? O2'' Cl'' O1'' . . 119.0(18) ? O3'' Cl'' O1'' . . 107.0(12) ? O2'' Cl'' O4'' . . 112.(2) ? O3'' Cl'' O4'' . . 105.8(15) ? O1'' Cl'' O4'' . . 100.(2) ? 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 Pt C1 . 2.034(2) ? Pt N1 . 2.1164(19) ? Pt P1 . 2.2309(6) ? Pt P2 . 2.3218(6) ? S1 C1 . 1.721(2) ? S1 C8 . 1.755(2) ? P1 C21 . 1.803(2) ? P1 C27 . 1.806(2) ? P1 C45 . 1.834(2) ? P1 P2 . 2.6705(8) ? P2 C39 . 1.803(2) ? P2 C33 . 1.808(2) ? P2 C45 . 1.851(2) ? N1 C9 . 1.295(3) ? N1 C10 . 1.467(3) ? C1 C2 . 1.373(3) ? C2 C3 . 1.439(3) ? C2 C9 . 1.446(3) ? C3 C4 . 1.404(3) ? C3 C8 . 1.409(3) ? C4 C5 . 1.382(4) ? C4 H4A . 0.95 ? C5 C6 . 1.405(4) ? C5 H5A . 0.95 ? C6 C7 . 1.374(4) ? C6 H6A . 0.95 ? C7 C8 . 1.400(3) ? C7 H7A . 0.95 ? C9 H9A . 0.95 ? C10 C11 . 1.512(3) ? C10 H10A . 0.99 ? C10 H10B . 0.99 ? C11 C12 . 1.380(4) ? C11 C20 . 1.431(3) ? C12 C13 . 1.412(4) ? C12 H12A . 0.95 ? C13 C14 . 1.359(4) ? C13 H13A . 0.95 ? C14 C15 . 1.415(4) ? C14 H14A . 0.95 ? C15 C16 . 1.417(4) ? C15 C20 . 1.433(3) ? C16 C17 . 1.353(5) ? C16 H16A . 0.95 ? C17 C18 . 1.406(4) ? C17 H17A . 0.95 ? C18 C19 . 1.371(4) ? C18 H18A . 0.95 ? C19 C20 . 1.404(4) ? C19 H19A . 0.95 ? C21 C22 . 1.383(4) ? C21 C26 . 1.383(3) ? C22 C23 . 1.391(4) ? C22 H22A . 0.95 ? C23 C24 . 1.375(5) ? C23 H23A . 0.95 ? C24 C25 . 1.355(5) ? C24 H24A . 0.95 ? C25 C26 . 1.391(4) ? C25 H25A . 0.95 ? C26 H26A . 0.95 ? C27 C32 . 1.392(3) ? C27 C28 . 1.392(3) ? C28 C29 . 1.389(3) ? C28 H28A . 0.95 ? C29 C30 . 1.380(4) ? C29 H29A . 0.95 ? C30 C31 . 1.379(4) ? C30 H30A . 0.95 ? C31 C32 . 1.394(4) ? C31 H31A . 0.95 ? C32 H32A . 0.95 ? C33 C34 . 1.388(3) ? C33 C38 . 1.394(3) ? C34 C35 . 1.393(3) ? C34 H34A . 0.95 ? C35 C36 . 1.376(4) ? C35 H35A . 0.95 ? C36 C37 . 1.376(4) ? C36 H36A . 0.95 ? C37 C38 . 1.389(3) ? C37 H37A . 0.95 ? C38 H38A . 0.95 ? C39 C40 . 1.393(3) ? C39 C44 . 1.401(3) ? C40 C41 . 1.387(4) ? C40 H40A . 0.95 ? C41 C42 . 1.381(4) ? C41 H41A . 0.95 ? C42 C43 . 1.381(4) ? C42 H42A . 0.95 ? C43 C44 . 1.388(3) ? C43 H43A . 0.95 ? C44 H44A . 0.95 ? C45 H45A . 0.99 ? C45 H45B . 0.99 ? O1S C2S . 1.194(4) ? C1S C2S . 1.492(5) ? C1S H1SA . 0.98 ? C1S H1SB . 0.98 ? C1S H1SC . 0.98 ? C2S C3S . 1.489(5) ? C3S H3SA . 0.98 ? C3S H3SB . 0.98 ? C3S H3SC . 0.98 ? Cl O1 . 1.42(2) ? Cl O4 . 1.45(4) ? Cl O2 . 1.46(2) ? Cl O3 . 1.54(3) ? Cl' O4' . 1.32(3) ? Cl' O1' . 1.44(2) ? Cl' O2' . 1.450(16) ? Cl' O3' . 1.45(2) ? Cl'' O2'' . 1.28(3) ? Cl'' O3'' . 1.42(2) ? Cl'' O1'' . 1.44(2) ? Cl'' O4'' . 1.54(3) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C9 H9A O2^a . 0.95 2.51 3.31(2) 142.9 ? C9 H9A O1'^b . 0.95 2.49 3.429(13) 169.9 ? C9 H9A O3''^c . 0.95 2.64 3.370(19) 134.1 ? C10 H10A O4^a . 0.99 2.57 3.37(3) 138.3 ? C10 H10A O4''^c . 0.99 2.52 3.35(3) 142.2 ? C32 H32A O3'^b 1_645 0.95 2.56 3.43(3) 152.3 ? C34 H34A O2''^c 1_645 0.95 2.57 3.42(3) 149.3 ? C45 H45A O4^a 2_666 0.99 2.37 3.34(4) 164.9 ? C45 H45A O4'^b 2_666 0.99 2.41 3.34(3) 156.6 ? C45 H45A O4''^c 2_666 0.99 2.39 3.38(4) 171.4 ? C45 H45B O3^a 1_645 0.99 2.60 3.54(4) 160.4 ? 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 C8 S1 C1 C2 . . . . -1.44(19) ? C8 S1 C1 Pt . . . . 176.73(17) ? S1 C1 C2 C3 . . . . 0.6(3) ? Pt C1 C2 C3 . . . . -177.91(16) ? S1 C1 C2 C9 . . . . 177.73(17) ? Pt C1 C2 C9 . . . . -0.8(3) ? C1 C2 C3 C4 . . . . -178.2(2) ? C9 C2 C3 C4 . . . . 5.3(4) ? C1 C2 C3 C8 . . . . 0.8(3) ? C9 C2 C3 C8 . . . . -175.8(2) ? C8 C3 C4 C5 . . . . 2.0(4) ? C2 C3 C4 C5 . . . . -179.1(2) ? C3 C4 C5 C6 . . . . -0.4(4) ? C4 C5 C6 C7 . . . . -0.9(4) ? C5 C6 C7 C8 . . . . 0.5(4) ? C6 C7 C8 C3 . . . . 1.1(4) ? C6 C7 C8 S1 . . . . -178.5(2) ? C4 C3 C8 C7 . . . . -2.4(4) ? C2 C3 C8 C7 . . . . 178.5(2) ? C4 C3 C8 S1 . . . . 177.27(18) ? C2 C3 C8 S1 . . . . -1.8(2) ? C1 S1 C8 C7 . . . . -178.4(2) ? C1 S1 C8 C3 . . . . 1.90(18) ? C10 N1 C9 C2 . . . . -178.8(2) ? Pt N1 C9 C2 . . . . 4.1(3) ? C1 C2 C9 N1 . . . . -2.3(3) ? C3 C2 C9 N1 . . . . 174.3(2) ? C9 N1 C10 C11 . . . . 106.7(2) ? Pt N1 C10 C11 . . . . -76.6(2) ? N1 C10 C11 C12 . . . . -21.4(3) ? N1 C10 C11 C20 . . . . 161.0(2) ? C20 C11 C12 C13 . . . . -1.1(4) ? C10 C11 C12 C13 . . . . -178.7(2) ? C11 C12 C13 C14 . . . . 0.2(4) ? C12 C13 C14 C15 . . . . 0.9(5) ? C13 C14 C15 C16 . . . . 176.0(3) ? C13 C14 C15 C20 . . . . -1.0(4) ? C14 C15 C16 C17 . . . . -175.1(3) ? C20 C15 C16 C17 . . . . 1.9(4) ? C15 C16 C17 C18 . . . . -2.5(5) ? C16 C17 C18 C19 . . . . 0.7(5) ? C17 C18 C19 C20 . . . . 1.8(5) ? C18 C19 C20 C11 . . . . 175.1(3) ? C18 C19 C20 C15 . . . . -2.3(4) ? C12 C11 C20 C19 . . . . -176.4(2) ? C10 C11 C20 C19 . . . . 1.2(4) ? C12 C11 C20 C15 . . . . 0.9(3) ? C10 C11 C20 C15 . . . . 178.6(2) ? C14 C15 C20 C19 . . . . 177.6(2) ? C16 C15 C20 C19 . . . . 0.5(4) ? C14 C15 C20 C11 . . . . 0.1(4) ? C16 C15 C20 C11 . . . . -177.0(2) ? C27 P1 C21 C22 . . . . -171.5(2) ? C45 P1 C21 C22 . . . . -51.7(2) ? Pt P1 C21 C22 . . . . 56.5(2) ? P2 P1 C21 C22 . . . . -12.7(3) ? C27 P1 C21 C26 . . . . 10.5(2) ? C45 P1 C21 C26 . . . . 130.3(2) ? Pt P1 C21 C26 . . . . -121.42(19) ? P2 P1 C21 C26 . . . . 169.32(15) ? C26 C21 C22 C23 . . . . 0.1(5) ? P1 C21 C22 C23 . . . . -177.9(3) ? C21 C22 C23 C24 . . . . 0.1(5) ? C22 C23 C24 C25 . . . . -0.5(5) ? C23 C24 C25 C26 . . . . 0.7(5) ? C22 C21 C26 C25 . . . . 0.1(4) ? P1 C21 C26 C25 . . . . 178.0(2) ? C24 C25 C26 C21 . . . . -0.5(4) ? C21 P1 C27 C32 . . . . 80.2(2) ? C45 P1 C27 C32 . . . . -39.6(2) ? Pt P1 C27 C32 . . . . -145.63(18) ? P2 P1 C27 C32 . . . . -86.0(2) ? C21 P1 C27 C28 . . . . -100.94(19) ? C45 P1 C27 C28 . . . . 139.30(18) ? Pt P1 C27 C28 . . . . 33.3(2) ? P2 P1 C27 C28 . . . . 92.94(18) ? C32 C27 C28 C29 . . . . -1.0(4) ? P1 C27 C28 C29 . . . . -179.91(19) ? C27 C28 C29 C30 . . . . 1.6(4) ? C28 C29 C30 C31 . . . . -1.0(4) ? C29 C30 C31 C32 . . . . -0.1(4) ? C28 C27 C32 C31 . . . . -0.1(4) ? P1 C27 C32 C31 . . . . 178.8(2) ? C30 C31 C32 C27 . . . . 0.7(4) ? C39 P2 C33 C34 . . . . -88.4(2) ? C45 P2 C33 C34 . . . . 30.0(2) ? Pt P2 C33 C34 . . . . 131.37(18) ? P1 P2 C33 C34 . . . . 75.2(2) ? C39 P2 C33 C38 . . . . 92.9(2) ? C45 P2 C33 C38 . . . . -148.64(18) ? Pt P2 C33 C38 . . . . -47.3(2) ? P1 P2 C33 C38 . . . . -103.44(18) ? C38 C33 C34 C35 . . . . 0.3(4) ? P2 C33 C34 C35 . . . . -178.3(2) ? C33 C34 C35 C36 . . . . 0.2(4) ? C34 C35 C36 C37 . . . . -0.8(4) ? C35 C36 C37 C38 . . . . 0.8(4) ? C36 C37 C38 C33 . . . . -0.3(4) ? C34 C33 C38 C37 . . . . -0.3(4) ? P2 C33 C38 C37 . . . . 178.38(19) ? C33 P2 C39 C40 . . . . 11.6(3) ? C45 P2 C39 C40 . . . . -103.9(2) ? Pt P2 C39 C40 . . . . 151.35(19) ? P1 P2 C39 C40 . . . . -143.57(18) ? C33 P2 C39 C44 . . . . -166.00(19) ? C45 P2 C39 C44 . . . . 78.5(2) ? Pt P2 C39 C44 . . . . -26.2(2) ? P1 P2 C39 C44 . . . . 38.8(3) ? C44 C39 C40 C41 . . . . -0.6(4) ? P2 C39 C40 C41 . . . . -178.1(2) ? C39 C40 C41 C42 . . . . 1.1(4) ? C40 C41 C42 C43 . . . . -1.1(5) ? C41 C42 C43 C44 . . . . 0.4(4) ? C42 C43 C44 C39 . . . . 0.2(4) ? C40 C39 C44 C43 . . . . -0.1(4) ? P2 C39 C44 C43 . . . . 177.6(2) ? C21 P1 C45 P2 . . . . 144.98(10) ? C27 P1 C45 P2 . . . . -95.75(11) ? Pt P1 C45 P2 . . . . 22.23(8) ? C39 P2 C45 P1 . . . . -143.41(10) ? C33 P2 C45 P1 . . . . 98.79(10) ? Pt P2 C45 P1 . . . . -21.22(8) ?