#------------------------------------------------------------------------------ #$Date: 2021-10-20 02:18:25 +0300 (Wed, 20 Oct 2021) $ #$Revision: 270038 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708583.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_7708583 loop_ _publ_author_name 'Puzan, Agnieszka' 'Zychowicz, Mikolaj' 'Wang, Junhao' 'Zakrzewski, Jakub J.' 'Reczy\'nski, Mateusz' 'Ohkoshi, Shin-ichi' 'Chorazy, Szymon' _publ_section_title ; Tunable magnetic anisotropy in luminescent cyanido-bridged {Dy2Pt3} molecules incorporating heteroligand PtIV linkers ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03071J _journal_year 2021 _chemical_formula_sum 'C36 H72 Br2 N6 Pt' _chemical_formula_weight 943.90 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-05-19 deposited with the CCDC. 2021-10-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 114.148(2) _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 48.000(3) _cell_length_b 14.7404(9) _cell_length_c 20.1060(11) _cell_measurement_reflns_used 80328 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.460 _cell_measurement_theta_min 2.705 _cell_volume 12980.9(14) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Ortep for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0682 _diffrn_reflns_av_unetI/netI 0.0494 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 60 _diffrn_reflns_limit_h_min -60 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 80328 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.460 _diffrn_reflns_theta_min 2.705 _exptl_absorpt_coefficient_mu 5.119 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5644 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2016/2 _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.449 _exptl_crystal_description plate _exptl_crystal_F_000 5736 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.040 _refine_diff_density_max 1.322 _refine_diff_density_min -1.228 _refine_diff_density_rms 0.123 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 668 _refine_ls_number_reflns 13245 _refine_ls_number_restraints 32 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0552 _refine_ls_R_factor_gt 0.0356 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0149P)^2^+57.9412P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0622 _refine_ls_wR_factor_ref 0.0667 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10498 _reflns_number_total 13245 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03071j2.cif _cod_data_source_block shelx _cod_original_cell_volume 12981.0(13) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7708583 _shelx_shelxl_version_number 2014/7 _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 0.459 _shelx_estimated_absorpt_t_max 0.821 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL SC_AP190_0m_a.res in C2/c CELL 0.71073 48.0004 14.7404 20.1060 90.000 114.148 90.000 ZERR 12.00 0.0028 0.0009 0.0011 0.000 0.002 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H BR N PT UNIT 432 864 24 72 12 MERG 2 OMIT -3 1 2 OMIT -56 0 18 OMIT 3 1 1 OMIT -49 1 19 OMIT -51 1 19 OMIT -5 1 1 OMIT -4 0 2 OMIT -1 1 2 OMIT -57 1 17 OMIT -26 0 6 OMIT -54 2 19 OMIT -60 0 12 DFIX 31 PT1 Br1 PT1 BR2 Pt1 Br1a Pt1 BR2a DFIX 41 PT1 C3 PT1 C4 Pt1 C3a Pt1 C4a ISOR 0.01 0.02 C3A C4A N3A N4A ISOR 0.005 0.01 N3A FMAP 2 PLAN 20 SIZE 0.040 0.150 0.180 ACTA BOND LIST 6 L.S. 20 TEMP -173.00 WGHT 0.014900 57.941200 FVAR 0.05073 0.82944 2.47960 1.99548 PT2 5 0.500000 0.114159 0.250000 10.50000 0.01617 0.01349 = 0.01357 0.00000 0.00689 0.00000 PT1 5 0.669149 0.357333 0.750644 11.00000 0.01417 0.01454 = 0.01680 -0.00235 0.00684 -0.00176 BR3 3 0.552961 0.116545 0.343633 11.00000 0.02274 0.03118 = 0.02335 0.00173 0.00767 -0.00345 N1C 4 0.754968 0.073947 0.841372 11.00000 0.01766 0.01917 = 0.02396 -0.00063 0.00793 0.00432 N7 4 0.476808 0.111346 0.375874 11.00000 0.02173 0.02396 = 0.02145 -0.00168 0.00909 -0.00529 N3C 4 0.601388 0.589338 0.854222 11.00000 0.01657 0.01869 = 0.02314 -0.00369 0.00754 0.00428 N2C 4 0.545960 0.168712 0.587887 11.00000 0.02022 0.02147 = 0.01591 -0.00209 0.00636 -0.00480 C6 1 0.500000 -0.026007 0.250000 10.50000 0.01479 0.03125 = 0.00701 0.00000 0.00291 0.00000 N6 4 0.500000 -0.098067 0.250000 10.50000 0.03254 0.04165 = 0.00850 0.00000 0.00203 0.00000 N5 4 0.500000 0.324673 0.250000 10.50000 0.03331 0.04628 = 0.02948 0.00000 0.02241 0.00000 C1 1 0.715577 0.353042 0.789413 11.00000 0.02711 0.01254 = 0.01296 -0.00077 0.01389 -0.00007 C5 1 0.500000 0.255599 0.250000 10.50000 0.01045 0.03085 = 0.01649 0.00000 0.01053 0.00000 C2 1 0.623346 0.365650 0.712592 11.00000 0.03031 0.01437 = 0.01696 -0.00338 0.01781 -0.00267 N2 4 0.597843 0.372385 0.692450 11.00000 0.02502 0.02891 = 0.02529 -0.01067 0.01036 -0.00771 C7 1 0.484873 0.113088 0.329700 11.00000 0.01487 0.01808 = 0.02333 -0.00142 0.00226 -0.00252 C26 1 0.516821 0.111523 0.562365 11.00000 0.02265 0.02095 = 0.01426 -0.00411 0.00657 -0.00586 AFIX 23 H26A 2 0.509783 0.100173 0.509445 11.00000 -1.20000 H26B 2 0.521885 0.052043 0.587341 11.00000 -1.20000 AFIX 0 N1 4 0.740912 0.350727 0.809852 11.00000 0.02394 0.01910 = 0.02943 0.00016 0.00764 -0.00127 C30 1 0.562514 0.164001 0.670626 11.00000 0.02337 0.02532 = 0.01841 -0.00676 0.00758 -0.00446 AFIX 23 H30A 2 0.576803 0.215935 0.686982 11.00000 -1.20000 H30B 2 0.547198 0.172419 0.691349 11.00000 -1.20000 AFIX 0 C27 1 0.490718 0.153054 0.575818 11.00000 0.02383 0.02368 = 0.01966 -0.00273 0.00804 -0.00393 AFIX 23 H27A 2 0.484340 0.210521 0.548225 11.00000 -1.20000 H27B 2 0.497613 0.167076 0.628304 11.00000 -1.20000 AFIX 0 C31 1 0.580442 0.077934 0.703336 11.00000 0.02360 0.02356 = 0.02705 -0.00075 0.00924 -0.00313 AFIX 23 H31A 2 0.566603 0.024832 0.689611 11.00000 -1.20000 H31B 2 0.596350 0.068352 0.684606 11.00000 -1.20000 AFIX 0 C50 1 0.635347 0.573545 0.878830 11.00000 0.01637 0.02494 = 0.02264 -0.00019 0.00721 0.00740 AFIX 23 H50A 2 0.641146 0.520385 0.911806 11.00000 -1.20000 H50B 2 0.639147 0.557425 0.835463 11.00000 -1.20000 AFIX 0 C18 1 0.742135 0.125063 0.769131 11.00000 0.01937 0.01676 = 0.02381 0.00490 0.00637 0.00533 AFIX 23 H18A 2 0.719700 0.116912 0.746780 11.00000 -1.20000 H18B 2 0.746213 0.190544 0.779513 11.00000 -1.20000 AFIX 0 C14 1 0.740288 0.116990 0.887386 11.00000 0.01572 0.02688 = 0.02675 -0.00697 0.00762 0.00152 AFIX 23 H14A 2 0.717848 0.112415 0.860621 11.00000 -1.20000 H14B 2 0.745578 0.182285 0.892930 11.00000 -1.20000 AFIX 0 C34 1 0.565042 0.131118 0.550362 11.00000 0.02542 0.02133 = 0.02045 -0.00622 0.01113 -0.00439 AFIX 23 H34A 2 0.553057 0.135011 0.497007 11.00000 -1.20000 H34B 2 0.569003 0.066107 0.563084 11.00000 -1.20000 AFIX 0 C38 1 0.538255 0.267585 0.568682 11.00000 0.02097 0.01709 = 0.02701 -0.00392 0.00980 -0.00267 AFIX 23 H38A 2 0.526243 0.289838 0.595338 11.00000 -1.20000 H38B 2 0.557526 0.302642 0.586223 11.00000 -1.20000 AFIX 0 C22 1 0.789504 0.081635 0.877730 11.00000 0.01745 0.02990 = 0.02654 0.00124 0.00544 0.00706 AFIX 23 H22A 2 0.796950 0.042176 0.921396 11.00000 -1.20000 H22B 2 0.797831 0.057188 0.843741 11.00000 -1.20000 AFIX 0 C46 1 0.585797 0.506724 0.808848 11.00000 0.02147 0.02284 = 0.02717 -0.00908 0.00996 0.00237 AFIX 23 H46A 2 0.594847 0.451462 0.837546 11.00000 -1.20000 H46B 2 0.590220 0.505434 0.764889 11.00000 -1.20000 AFIX 0 C54 1 0.591470 0.675925 0.809565 11.00000 0.02186 0.02185 = 0.02651 -0.00109 0.00807 0.00772 AFIX 23 H54A 2 0.569335 0.684433 0.795718 11.00000 -1.20000 H54B 2 0.602172 0.727633 0.841085 11.00000 -1.20000 AFIX 0 C39 1 0.520519 0.287149 0.488376 11.00000 0.02303 0.02167 = 0.02488 -0.00229 0.01105 -0.00376 AFIX 23 H39A 2 0.505556 0.238006 0.465764 11.00000 -1.20000 H39B 2 0.534677 0.289308 0.463854 11.00000 -1.20000 AFIX 0 C42 1 0.593434 0.600571 0.918829 11.00000 0.02296 0.02498 = 0.01989 -0.00454 0.00883 0.00318 AFIX 23 H42A 2 0.571469 0.615804 0.900546 11.00000 -1.20000 H42B 2 0.605021 0.653024 0.947710 11.00000 -1.20000 AFIX 0 C28 1 0.463588 0.087809 0.552083 11.00000 0.02118 0.02228 = 0.02198 0.00125 0.00805 -0.00362 AFIX 23 H28A 2 0.456784 0.073761 0.499626 11.00000 -1.20000 H28B 2 0.470046 0.030353 0.579656 11.00000 -1.20000 AFIX 0 C56 1 0.592602 0.776984 0.712690 11.00000 0.03855 0.03213 = 0.03358 0.00708 0.01861 0.00973 AFIX 23 H56A 2 0.573073 0.800224 0.711624 11.00000 -1.20000 H56B 2 0.609231 0.815325 0.746877 11.00000 -1.20000 AFIX 0 C19 1 0.754343 0.097807 0.714189 11.00000 0.03168 0.03245 = 0.03420 0.00899 0.01723 0.00938 AFIX 23 H19A 2 0.753956 0.030877 0.709805 11.00000 -1.20000 H19B 2 0.775807 0.118069 0.730974 11.00000 -1.20000 AFIX 0 C47 1 0.551348 0.503263 0.784833 11.00000 0.01757 0.03056 = 0.02628 -0.00635 0.00854 0.00088 AFIX 23 H47A 2 0.541714 0.554638 0.751644 11.00000 -1.20000 H47B 2 0.546454 0.509077 0.827935 11.00000 -1.20000 AFIX 0 C10 1 0.747594 -0.026454 0.829431 11.00000 0.02989 0.01569 = 0.02857 0.00138 0.01209 0.00454 AFIX 23 H10A 2 0.757566 -0.050961 0.798799 11.00000 -1.20000 H10B 2 0.756794 -0.057414 0.877245 11.00000 -1.20000 AFIX 0 C51 1 0.656162 0.650829 0.917186 11.00000 0.02034 0.02611 = 0.02454 -0.00101 0.00461 -0.00093 AFIX 23 H51A 2 0.651602 0.671822 0.958438 11.00000 -1.20000 H51B 2 0.652804 0.702196 0.883039 11.00000 -1.20000 AFIX 0 C11 1 0.714337 -0.050566 0.794356 11.00000 0.02943 0.02302 = 0.04639 -0.00447 0.01101 -0.00002 AFIX 23 H11A 2 0.705209 -0.025507 0.744312 11.00000 -1.20000 H11B 2 0.703697 -0.023037 0.822435 11.00000 -1.20000 AFIX 0 C35 1 0.595505 0.178691 0.569353 11.00000 0.02217 0.02607 = 0.02379 -0.00376 0.00817 -0.00699 AFIX 23 H35A 2 0.606603 0.182529 0.622995 11.00000 -1.20000 H35B 2 0.591837 0.241245 0.549724 11.00000 -1.20000 AFIX 0 C32 1 0.595046 0.088103 0.785116 11.00000 0.03567 0.04117 = 0.02157 0.00202 0.01211 0.00114 AFIX 23 H32A 2 0.578843 0.089417 0.803609 11.00000 -1.20000 H32B 2 0.606009 0.146785 0.797611 11.00000 -1.20000 AFIX 0 C36 1 0.615090 0.127319 0.537611 11.00000 0.02150 0.04190 = 0.02819 -0.00825 0.01125 -0.00808 AFIX 23 H36A 2 0.602942 0.118222 0.484763 11.00000 -1.20000 H36B 2 0.632941 0.165287 0.543328 11.00000 -1.20000 AFIX 0 C43 1 0.599519 0.520218 0.969144 11.00000 0.02615 0.02367 = 0.02368 -0.00174 0.00689 0.00506 AFIX 23 H43A 2 0.621794 0.513536 0.997665 11.00000 -1.20000 H43B 2 0.591890 0.464330 0.940026 11.00000 -1.20000 AFIX 0 C55 1 0.597202 0.679913 0.741017 11.00000 0.01855 0.02799 = 0.02070 -0.00039 0.00403 0.00672 AFIX 23 H55A 2 0.582896 0.638903 0.703607 11.00000 -1.20000 H55B 2 0.618303 0.659930 0.751785 11.00000 -1.20000 AFIX 0 C33 1 0.617389 0.011786 0.823144 11.00000 0.02854 0.04490 = 0.03176 0.00459 0.00592 -0.00480 AFIX 33 H33A 2 0.626147 0.021840 0.875941 11.00000 -1.50000 H33B 2 0.606593 -0.046441 0.811955 11.00000 -1.50000 H33C 2 0.633772 0.010955 0.805955 11.00000 -1.50000 AFIX 0 C23 1 0.802595 0.175043 0.900812 11.00000 0.01963 0.03466 = 0.03015 -0.00161 0.00884 0.00386 AFIX 23 H23A 2 0.795867 0.199177 0.937791 11.00000 -1.20000 H23B 2 0.795056 0.216330 0.858256 11.00000 -1.20000 AFIX 0 C52 1 0.689648 0.619132 0.945625 11.00000 0.01937 0.03572 = 0.02803 -0.00501 0.00290 -0.00258 AFIX 23 H52A 2 0.692660 0.567417 0.979291 11.00000 -1.20000 H52B 2 0.693825 0.597410 0.904010 11.00000 -1.20000 AFIX 0 C48 1 0.538549 0.413479 0.745669 11.00000 0.02248 0.05154 = 0.03311 -0.01218 0.01509 -0.00679 AFIX 23 H48A 2 0.516140 0.419288 0.718954 11.00000 -1.20000 H48B 2 0.547172 0.402299 0.709320 11.00000 -1.20000 AFIX 0 C41 1 0.488500 0.405421 0.398872 11.00000 0.03357 0.03616 = 0.03369 0.00444 0.01087 0.00982 AFIX 33 H41A 2 0.478103 0.463674 0.394950 11.00000 -1.50000 H41B 2 0.503924 0.411408 0.378900 11.00000 -1.50000 H41C 2 0.473560 0.359143 0.371421 11.00000 -1.50000 AFIX 0 C40 1 0.503854 0.377602 0.478396 11.00000 0.02485 0.02636 = 0.02696 0.00042 0.01213 -0.00193 AFIX 23 H40A 2 0.488246 0.372858 0.498597 11.00000 -1.20000 H40B 2 0.518617 0.425134 0.506077 11.00000 -1.20000 AFIX 0 C29 1 0.437415 0.127897 0.565022 11.00000 0.02499 0.04202 = 0.02945 0.00120 0.00967 -0.00603 AFIX 33 H29A 2 0.420417 0.084683 0.549339 11.00000 -1.50000 H29B 2 0.444014 0.140879 0.617058 11.00000 -1.50000 H29C 2 0.430764 0.184247 0.537100 11.00000 -1.50000 AFIX 0 C15 1 0.749132 0.076744 0.962535 11.00000 0.02350 0.05479 = 0.02275 -0.00301 0.00608 0.00172 AFIX 23 H15A 2 0.770836 0.090415 0.993138 11.00000 -1.20000 H15B 2 0.746718 0.009998 0.958648 11.00000 -1.20000 AFIX 0 C12 1 0.709893 -0.152917 0.791323 11.00000 0.03784 0.02194 = 0.05316 -0.00921 0.02541 -0.00334 AFIX 23 H12A 2 0.719751 -0.179677 0.761221 11.00000 -1.20000 H12B 2 0.720183 -0.177952 0.841186 11.00000 -1.20000 AFIX 0 C44 1 0.584006 0.532074 1.020385 11.00000 0.02658 0.03387 = 0.02968 0.00168 0.01562 0.00373 AFIX 23 H44A 2 0.592094 0.587410 1.049924 11.00000 -1.20000 H44B 2 0.561877 0.541246 0.991338 11.00000 -1.20000 AFIX 0 C20 1 0.735352 0.139622 0.639880 11.00000 0.02906 0.03887 = 0.02716 0.00593 0.00870 0.00367 AFIX 23 H20A 2 0.733853 0.205847 0.645930 11.00000 -1.20000 H20B 2 0.746082 0.130115 0.607585 11.00000 -1.20000 AFIX 0 C49 1 0.545416 0.332352 0.796239 11.00000 0.03931 0.03959 = 0.05643 -0.00607 0.01526 -0.00421 AFIX 33 H49A 2 0.536613 0.277617 0.767698 11.00000 -1.50000 H49B 2 0.567571 0.324993 0.822032 11.00000 -1.50000 H49C 2 0.536502 0.342002 0.831677 11.00000 -1.50000 AFIX 0 C37 1 0.626370 0.035989 0.572697 11.00000 0.02604 0.03986 = 0.05329 -0.01638 0.01425 -0.00311 AFIX 33 H37A 2 0.638641 0.007332 0.549758 11.00000 -1.50000 H37B 2 0.638907 0.044314 0.624849 11.00000 -1.50000 H37C 2 0.608866 -0.002815 0.566204 11.00000 -1.50000 AFIX 0 C57 1 0.592167 0.785607 0.637284 11.00000 0.05377 0.04533 = 0.03788 0.00823 0.02820 0.00926 AFIX 33 H57A 2 0.589149 0.849317 0.622052 11.00000 -1.50000 H57B 2 0.611626 0.764101 0.638118 11.00000 -1.50000 H57C 2 0.575444 0.748989 0.602843 11.00000 -1.50000 AFIX 0 C16 1 0.729226 0.115516 0.998192 11.00000 0.05385 0.05094 = 0.02859 -0.00933 0.02026 -0.00230 AFIX 23 H16A 2 0.737871 0.097223 1.050109 11.00000 -1.20000 H16B 2 0.729935 0.182565 0.996473 11.00000 -1.20000 AFIX 0 C24 1 0.837289 0.170977 0.932524 11.00000 0.01821 0.05182 = 0.04244 -0.01320 0.01074 -0.00266 AFIX 23 H24A 2 0.844274 0.122763 0.970062 11.00000 -1.20000 H24B 2 0.843677 0.153502 0.893302 11.00000 -1.20000 AFIX 0 C53 1 0.711949 0.692330 0.984460 11.00000 0.03051 0.04386 = 0.04423 -0.01072 0.00764 -0.01012 AFIX 33 H53A 2 0.732778 0.668534 1.001291 11.00000 -1.50000 H53B 2 0.709424 0.743219 0.951114 11.00000 -1.50000 H53C 2 0.708259 0.713212 1.026429 11.00000 -1.50000 AFIX 0 C21 1 0.703580 0.100975 0.603464 11.00000 0.04558 0.06068 = 0.03197 -0.00852 0.01335 -0.00977 AFIX 33 H21A 2 0.692712 0.130706 0.556242 11.00000 -1.50000 H21B 2 0.704809 0.035640 0.596046 11.00000 -1.50000 H21C 2 0.692566 0.111457 0.634433 11.00000 -1.50000 AFIX 0 C17 1 0.696572 0.085639 0.963238 11.00000 0.04641 0.06588 = 0.04908 0.01169 0.03074 0.01278 AFIX 33 H17A 2 0.685188 0.113113 0.988928 11.00000 -1.50000 H17B 2 0.687608 0.104854 0.912104 11.00000 -1.50000 H17C 2 0.695555 0.019402 0.965810 11.00000 -1.50000 AFIX 0 C25 1 0.852967 0.257882 0.966101 11.00000 0.03293 0.06709 = 0.05514 -0.01972 0.02212 -0.01199 AFIX 33 H25A 2 0.875132 0.249542 0.985115 11.00000 -1.50000 H25B 2 0.846710 0.305855 0.929119 11.00000 -1.50000 H25C 2 0.847308 0.275060 1.006018 11.00000 -1.50000 AFIX 0 C45 1 0.588351 0.452947 1.070727 11.00000 0.04386 0.03385 = 0.04778 0.00356 0.02520 -0.00185 AFIX 33 H45A 2 0.577767 0.464853 1.102435 11.00000 -1.50000 H45B 2 0.579939 0.398076 1.041977 11.00000 -1.50000 H45C 2 0.610184 0.444282 1.100616 11.00000 -1.50000 AFIX 0 C13 1 0.676635 -0.180540 0.760020 11.00000 0.06708 0.02192 = 0.07786 -0.00626 0.02721 -0.00957 AFIX 33 H13A 2 0.675135 -0.246865 0.759367 11.00000 -1.50000 H13B 2 0.666828 -0.155462 0.790208 11.00000 -1.50000 H13C 2 0.666396 -0.157187 0.710206 11.00000 -1.50000 PART 1 AFIX 0 BR1 3 0.672911 0.351242 0.877132 21.00000 0.02835 0.02396 = 0.01994 -0.00036 0.01101 0.00185 BR2 3 0.666497 0.356724 0.624872 21.00000 0.02299 0.02733 = 0.01962 -0.00242 0.00965 -0.00097 C3 1 0.666195 0.220471 0.746354 21.00000 0.02340 0.02322 = 0.01383 0.00574 0.00449 0.01623 N3 4 0.665593 0.140138 0.747719 21.00000 0.02636 0.01439 = 0.03821 -0.00417 0.01062 0.00380 C4 1 0.670446 0.492920 0.753445 21.00000 0.00927 0.02691 = 0.01957 0.00981 0.00600 0.00394 N4 4 0.669149 0.571627 0.749580 21.00000 0.03002 0.01690 = 0.05328 0.00882 0.01836 -0.00104 PART 2 BR1A 3 0.663773 0.195729 0.751442 -21.00000 0.02667 0.02767 = 0.03941 0.00186 0.01324 0.00690 BR2A 3 0.668930 0.531288 0.745998 -21.00000 0.02432 0.02607 = 0.03162 0.01196 0.01446 0.00191 C3A 1 0.670152 0.371333 0.849112 -21.00000 0.02901 0.02649 = 0.03769 0.00576 0.00947 0.01657 N3A 4 0.671829 0.371374 0.913789 -21.00000 0.04431 0.04586 = 0.03048 -0.00766 0.03035 0.01087 C4A 1 0.664960 0.367557 0.648329 -21.00000 0.08412 0.08929 = 0.09500 -0.00173 0.03628 0.00115 N4A 4 0.662290 0.364876 0.588113 -21.00000 0.05853 0.07233 = 0.02477 0.02813 0.02126 0.00804 HKLF 4 REM SC_AP190_0m_a.res in C2/c REM R1 = 0.0356 for 10498 Fo > 4sig(Fo) and 0.0552 for all 13245 data REM 668 parameters refined using 32 restraints END WGHT 0.0148 58.0415 REM Highest difference peak 1.322, deepest hole -1.228, 1-sigma level 0.123 Q1 1 0.6558 0.3593 0.7086 11.00000 0.05 1.32 Q2 1 0.5136 0.1151 0.2954 11.00000 0.05 1.23 Q3 1 0.6538 0.3730 0.7605 11.00000 0.05 1.09 Q4 1 0.6826 0.3596 0.7970 11.00000 0.05 1.05 Q5 1 0.5128 0.0826 0.2402 11.00000 0.05 0.90 Q6 1 0.5000 0.2179 0.2500 10.50000 0.05 0.84 Q7 1 0.5006 0.2675 0.2794 11.00000 0.05 0.76 Q8 1 0.6742 0.4013 0.7327 11.00000 0.05 0.68 Q9 1 0.5051 0.1607 0.2186 11.00000 0.05 0.66 Q10 1 0.5142 0.1566 0.2489 11.00000 0.05 0.64 Q11 1 0.6851 0.3542 0.7334 11.00000 0.05 0.63 Q12 1 0.5350 0.1600 0.3069 11.00000 0.05 0.57 Q13 1 0.6883 0.4022 0.8980 11.00000 0.05 0.57 Q14 1 0.6673 0.3574 0.6818 11.00000 0.05 0.56 Q15 1 0.5841 0.3980 0.6559 11.00000 0.05 0.54 Q16 1 0.5325 0.2129 0.3714 11.00000 0.05 0.54 Q17 1 0.6946 0.3057 0.7564 11.00000 0.05 0.53 Q18 1 0.6363 0.4438 0.7534 11.00000 0.05 0.53 Q19 1 0.5695 0.1207 0.3987 11.00000 0.05 0.53 Q20 1 0.5112 0.3767 0.7512 11.00000 0.05 0.52 ; _shelx_res_checksum 57624 _shelx_hkl_file ; 6 0 0 1840.22 71.09 -6 0 0 1874.61 69.39 6 0 0 1698.53 69.39 8 0 0 338.57 13.80 -8 0 0 343.97 16.90 8 0 0 379.46 17.10 -8 0 0 322.97 13.80 -8 0 0 327.07 13.80 8 0 0 332.97 13.80 -10 0 0 9.30 2.50 10 0 0 16.60 6.90 10 0 0 5.20 4.30 -10 0 0 3.80 6.70 -10 0 0 5.10 2.40 12 0 0 6643.84 243.78 12 0 0 6040.30 241.08 -12 0 0 6348.86 241.18 12 0 0 6198.38 241.08 -12 0 0 6315.77 243.58 -12 0 0 6167.88 241.08 14 0 0 977.20 39.70 14 0 0 873.31 35.80 14 0 0 885.41 35.80 -14 0 0 902.91 35.90 -14 0 0 884.21 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0 27.70 5.10 -2 12 0 33.00 5.60 -2 12 0 36.60 6.20 2 12 0 37.90 6.30 -2 12 0 35.70 10.20 -4 -12 0 28.80 10.30 -4 -12 0 32.90 5.80 4 -12 0 32.50 6.40 4 12 0 36.10 6.70 -4 12 0 25.80 9.80 -4 12 0 34.50 5.50 -4 12 0 29.60 5.60 4 12 0 24.20 4.70 -6 -12 0 89.39 13.40 -6 -12 0 97.89 8.50 6 -12 0 86.69 9.60 6 12 0 87.69 7.90 -6 12 0 90.39 13.60 -6 12 0 74.09 8.20 6 12 0 97.79 9.80 -8 -12 0 15.10 9.60 8 -12 0 1.10 5.40 8 12 0 9.60 3.80 -8 12 0 7.70 4.60 -8 12 0 6.50 9.00 -8 12 0 9.60 4.30 8 12 0 6.90 5.70 10 -12 0 3.60 5.70 -10 -12 0 -7.40 8.30 10 12 0 2.20 3.20 10 12 0 -3.30 5.20 10 12 0 3.10 4.60 -10 12 0 2.40 4.00 -10 12 0 0.80 8.70 -10 12 0 0.50 3.70 12 -12 0 81.39 9.20 -12 -12 0 86.59 13.70 12 12 0 80.69 6.30 -12 12 0 74.89 13.20 12 12 0 83.49 9.10 -12 12 0 70.19 7.00 12 12 0 74.99 7.50 -12 12 0 71.59 6.90 14 -12 0 13.20 6.60 -14 -12 0 14.20 10.30 -14 12 0 17.90 4.00 -14 12 0 13.00 10.20 14 12 0 27.30 7.10 -14 12 0 21.10 4.00 -16 -12 0 47.80 12.20 16 -12 0 50.79 8.40 -16 12 0 49.10 12.20 16 12 0 55.99 8.40 -18 -12 0 189.68 21.30 18 -12 0 180.48 14.40 -18 12 0 162.18 19.20 18 12 0 195.18 14.50 20 -12 0 9.80 6.90 -20 -12 0 -1.90 10.50 20 12 0 13.20 7.40 22 -12 0 4.90 7.90 -22 -12 0 0.80 12.40 -22 12 0 9.10 11.60 22 12 0 0.40 6.60 -24 -12 0 37.50 13.50 24 -12 0 27.80 8.40 24 12 0 38.00 8.40 -24 12 0 25.80 13.40 26 -12 0 5.80 7.70 -26 -12 0 28.20 14.10 26 12 0 5.60 7.10 -26 12 0 10.10 12.80 -28 -12 0 19.90 13.30 28 -12 0 5.00 7.70 -28 12 0 -11.50 12.60 28 12 0 12.00 7.60 -30 -12 0 33.60 15.20 30 -12 0 47.80 9.90 30 12 0 12.70 8.20 -30 12 0 37.60 15.80 -32 -12 0 10.60 14.20 32 -12 0 9.40 8.40 32 12 0 9.90 8.20 -32 12 0 -0.30 13.90 -34 -12 0 23.00 15.40 34 -12 0 14.90 8.70 34 12 0 19.30 8.70 -34 12 0 -13.70 14.70 36 -12 0 98.69 13.10 -36 -12 0 90.29 21.00 -36 12 0 79.89 20.10 36 12 0 91.19 12.20 -38 -12 0 16.50 17.70 38 -12 0 33.40 10.80 38 12 0 40.50 10.60 -38 12 0 13.80 17.20 40 -12 0 19.70 11.20 -40 12 0 15.70 21.20 40 12 0 11.50 10.20 -1 -13 0 467.35 22.20 1 -13 0 462.45 22.40 1 13 0 509.75 30.10 1 13 0 486.85 22.90 -1 13 0 481.35 22.60 -1 13 0 464.85 29.10 3 -13 0 22.80 6.30 -3 -13 0 44.20 6.40 3 13 0 35.80 5.70 -3 13 0 40.00 6.50 -3 13 0 47.80 11.80 3 13 0 39.60 6.80 -5 -13 0 415.06 20.70 5 -13 0 401.86 20.40 -5 -13 0 393.86 27.30 -5 13 0 406.76 19.60 -5 13 0 408.96 26.90 -5 13 0 394.16 19.20 5 13 0 434.66 20.80 5 13 0 389.96 18.70 -7 -13 0 137.99 10.60 7 -13 0 164.08 12.10 -7 -13 0 166.88 18.80 -7 13 0 152.58 10.60 -7 13 0 154.38 10.20 7 13 0 138.69 12.20 7 13 0 141.39 9.50 -7 13 0 147.09 18.20 -9 -13 0 140.79 18.90 9 -13 0 156.88 12.30 9 13 0 165.98 12.80 -9 13 0 141.89 12.70 -9 13 0 146.09 10.10 9 13 0 136.29 9.10 -9 13 0 148.79 18.90 11 -13 0 94.69 10.00 -11 -13 0 92.49 14.90 11 13 0 85.89 8.30 11 13 0 103.59 11.00 -11 13 0 100.09 8.00 11 13 0 84.89 7.00 -11 13 0 97.99 15.00 -11 13 0 75.49 8.00 -13 -13 0 80.89 14.40 13 -13 0 121.89 12.10 -13 13 0 99.09 8.00 -13 13 0 102.49 17.90 13 13 0 84.29 10.10 -13 13 0 107.39 7.90 13 13 0 124.49 11.90 15 -13 0 65.29 9.40 15 13 0 77.29 9.50 -15 13 0 61.99 5.70 -15 13 0 64.39 18.20 17 -13 0 592.14 28.90 -17 -13 0 586.74 36.00 -17 13 0 554.24 34.80 19 -13 0 143.99 14.20 -19 -13 0 128.29 20.50 19 13 0 173.58 14.30 -19 13 0 140.59 19.70 -21 -13 0 29.10 12.80 21 -13 0 3.40 7.30 21 13 0 15.70 7.70 -21 13 0 11.20 12.20 -23 -13 0 284.87 26.80 23 -13 0 258.57 18.30 -23 13 0 244.18 25.40 23 13 0 263.97 18.00 25 -13 0 32.40 9.10 -25 -13 0 41.30 14.40 25 13 0 40.70 9.10 -25 13 0 33.10 14.70 -27 -13 0 107.39 18.70 27 -13 0 83.99 11.70 27 13 0 79.79 11.40 -27 13 0 89.19 18.10 -29 -13 0 185.48 25.20 29 -13 0 207.68 17.50 29 13 0 191.88 16.50 -29 13 0 168.18 25.80 31 -13 0 4.00 8.90 -31 -13 0 10.80 14.70 -31 13 0 -3.40 14.50 31 13 0 0.50 8.20 -33 -13 0 20.80 16.10 33 -13 0 1.10 8.80 -33 13 0 14.70 16.00 33 13 0 11.60 8.60 -35 -13 0 248.38 32.00 35 -13 0 176.38 18.90 -35 13 0 209.38 30.50 35 13 0 203.28 18.80 37 -13 0 54.09 13.60 -37 -13 0 86.09 27.50 37 13 0 70.39 12.80 -37 13 0 24.10 31.60 -39 13 0 -1.70 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355.06 27.80 -16 -14 0 139.19 20.80 16 -14 0 156.58 14.30 -16 14 0 140.69 21.20 16 14 0 148.89 14.00 18 -14 0 107.79 12.20 -18 -14 0 149.09 19.70 18 14 0 118.79 13.60 -18 14 0 111.09 18.10 -20 -14 0 555.54 36.00 20 -14 0 596.04 29.10 20 14 0 544.35 28.40 -20 14 0 532.15 35.30 -22 -14 0 140.09 22.90 22 -14 0 143.69 15.30 22 14 0 120.99 14.20 -22 14 0 148.89 23.20 24 -14 0 178.68 16.60 -24 -14 0 147.69 23.40 -24 14 0 146.99 24.50 24 14 0 166.88 15.60 26 -14 0 294.57 20.70 -26 -14 0 288.57 29.00 -26 14 0 251.57 28.80 26 14 0 266.57 19.30 28 -14 0 0.90 8.70 -28 -14 0 3.60 14.10 -28 14 0 -2.70 14.70 28 14 0 1.80 8.10 30 -14 0 106.89 13.80 -30 -14 0 149.49 23.50 30 14 0 136.19 15.40 -30 14 0 76.69 19.40 -32 -14 0 326.97 33.50 32 -14 0 298.47 22.40 32 14 0 312.97 22.80 -32 14 0 246.48 30.60 34 -14 0 23.90 11.90 -34 -14 0 29.60 33.70 -34 14 0 24.30 20.20 34 14 0 19.80 9.60 1 -15 0 50.99 7.90 -1 -15 0 61.79 8.00 -1 15 0 62.89 14.70 -1 15 0 54.19 7.90 1 15 0 64.49 8.50 1 15 0 59.99 14.40 3 -15 0 86.99 9.20 -3 -15 0 83.89 8.80 -3 15 0 74.39 8.70 -3 15 0 72.99 15.40 3 15 0 97.69 11.00 3 15 0 73.99 15.20 5 -15 0 93.79 9.70 -5 -15 0 87.29 8.80 5 15 0 91.09 10.00 -5 15 0 73.89 8.60 -5 15 0 75.09 15.10 -7 -15 0 46.70 13.80 7 -15 0 59.89 8.60 -7 15 0 50.29 13.70 7 15 0 41.00 8.10 -7 15 0 55.99 7.40 -9 -15 0 61.39 15.20 9 -15 0 47.00 8.60 -9 15 0 55.99 7.20 9 15 0 76.79 8.50 -9 15 0 63.49 14.30 9 15 0 60.49 6.30 9 15 0 65.09 11.00 -9 15 0 50.19 7.10 -11 -15 0 55.59 14.70 11 -15 0 58.09 14.50 11 15 0 46.20 7.90 11 15 0 59.99 6.90 -11 15 0 36.80 13.40 -11 15 0 48.50 6.30 11 15 0 45.90 8.50 13 -15 0 25.10 8.10 -13 -15 0 25.70 13.20 13 15 0 24.10 4.50 13 15 0 23.10 7.10 13 15 0 29.80 8.10 -13 15 0 12.00 5.00 -13 15 0 17.10 12.30 -15 -15 0 38.70 14.10 15 -15 0 32.40 8.70 -15 15 0 31.40 5.30 15 15 0 32.00 8.40 -15 15 0 24.60 12.90 -17 -15 0 78.49 16.20 17 -15 0 66.89 10.30 -17 15 0 80.09 16.50 17 15 0 60.49 9.90 -19 -15 0 17.40 13.80 19 -15 0 16.10 8.40 -19 15 0 21.20 13.40 19 15 0 11.00 8.00 21 -15 0 61.39 10.80 -21 -15 0 80.89 17.90 21 15 0 62.99 10.70 -21 15 0 48.40 16.00 -23 -15 0 102.99 19.50 23 -15 0 78.99 12.20 -23 15 0 53.59 16.70 23 15 0 84.29 12.00 -25 -15 0 -0.70 13.90 25 -15 0 6.50 9.00 -25 15 0 -2.80 14.70 25 15 0 -3.10 7.90 -27 -15 0 64.59 18.00 27 -15 0 57.19 11.40 27 15 0 53.89 11.00 -27 15 0 51.09 17.70 29 -15 0 69.09 13.90 -29 -15 0 47.80 18.40 -29 15 0 35.60 28.20 29 15 0 40.30 13.30 31 -15 0 -1.70 9.80 -31 -15 0 10.30 21.20 -31 15 0 0.90 16.30 31 15 0 7.90 9.20 0 -16 0 5.50 6.30 0 16 0 8.50 12.30 0 16 0 2.20 6.10 2 -16 0 58.69 8.60 -2 -16 0 43.20 7.80 2 16 0 62.39 8.90 -2 16 0 56.89 14.90 2 16 0 36.30 13.90 -2 16 0 47.50 7.70 -4 -16 0 25.90 6.80 4 -16 0 36.60 7.80 4 16 0 29.90 7.60 -4 16 0 27.40 6.50 4 16 0 12.50 12.90 -4 16 0 29.20 13.10 6 -16 0 13.80 7.10 -6 16 0 13.20 6.20 -6 16 0 16.60 12.20 -8 -16 0 15.30 13.00 8 -16 0 26.80 7.60 8 16 0 21.20 6.80 -8 16 0 11.50 5.80 8 16 0 32.10 8.10 -8 16 0 19.20 12.50 10 -16 0 -0.20 7.00 -10 -16 0 3.60 12.40 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262.77 37.40 4 -18 0 153.68 14.90 -4 18 0 172.68 34.40 4 18 0 174.28 15.10 -4 18 0 173.88 13.80 4 18 0 204.68 31.90 6 -18 0 74.19 10.40 6 18 0 53.79 9.40 -6 18 0 75.99 9.20 6 18 0 76.89 10.60 8 -18 0 84.79 11.30 8 18 0 119.79 13.10 -8 18 0 88.79 29.60 8 18 0 99.29 11.80 -8 18 0 89.59 10.50 10 -18 0 63.39 10.70 10 18 0 83.09 11.40 -10 18 0 70.49 19.40 -10 18 0 76.79 8.50 10 18 0 81.19 10.30 12 18 0 81.29 11.60 -12 18 0 76.79 19.30 54 0 -1 -2.20 7.50 54 0 -1 6.90 8.20 52 0 -1 -10.60 7.20 52 0 -1 13.60 8.10 -52 0 1 14.40 19.30 50 0 -1 -6.60 6.70 50 0 -1 4.40 7.80 -50 0 1 14.50 17.90 48 0 -1 6.00 7.40 -48 0 1 6.00 17.10 48 0 -1 2.10 6.80 -46 0 1 7.50 16.40 46 0 -1 10.30 7.10 46 0 -1 16.70 6.90 44 0 -1 -4.60 6.30 -44 0 1 14.40 16.10 44 0 -1 -2.10 6.20 42 0 -1 5.10 6.50 -42 0 1 10.10 21.00 42 0 -1 -2.20 5.80 -40 0 1 -14.50 13.50 40 0 -1 10.10 5.90 40 0 -1 8.20 5.90 38 0 -1 0.30 5.00 -38 0 1 -4.40 12.80 38 0 -1 -3.60 5.10 38 0 -1 -5.30 4.50 -36 0 1 8.70 13.00 36 0 -1 14.10 5.40 36 0 -1 4.90 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91.99 15.00 18 12 -3 69.99 6.50 18 12 -3 75.59 9.20 16 -12 -3 37.70 7.60 -16 -12 3 41.00 11.50 -16 12 3 33.80 11.60 16 12 -3 36.80 7.50 16 12 -3 35.50 6.90 16 12 -3 41.20 4.90 -16 12 3 34.20 5.20 -16 12 3 42.30 4.50 14 -12 -3 34.60 7.10 -14 -12 3 21.60 10.10 14 12 -3 25.10 7.20 -14 12 3 25.10 4.80 14 12 -3 25.50 6.80 -14 12 3 31.40 11.10 14 12 -3 29.00 4.70 -14 12 3 24.30 4.30 12 -12 -3 49.20 7.60 -12 -12 3 50.89 11.50 12 12 -3 59.39 6.50 12 12 -3 60.69 7.90 -12 12 3 60.89 7.30 -12 12 3 67.69 12.50 12 12 -3 62.99 8.20 -12 12 3 53.29 5.80 10 -12 -3 89.89 8.80 -10 -12 3 80.19 13.10 10 12 -3 81.69 8.80 10 12 -3 84.59 10.00 -10 12 3 81.79 13.10 -10 12 3 75.39 7.10 10 12 -3 72.69 7.20 -10 12 3 70.59 7.50 8 -12 -3 140.79 11.00 -8 -12 3 119.29 16.60 -8 12 3 128.99 16.70 8 12 -3 143.39 11.20 8 12 -3 132.09 10.50 8 12 -3 118.19 9.00 -8 12 3 116.89 9.50 -8 12 3 140.09 9.40 6 -12 -3 3.70 5.10 -6 12 3 -3.50 8.50 6 12 -3 5.20 5.10 6 12 -3 2.50 4.00 4 -12 -3 174.18 11.40 -4 -12 3 165.68 11.90 -4 12 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16.30 4.10 -8 14 -3 21.20 5.30 -8 14 -3 13.10 10.90 -10 -14 -3 19.90 12.90 10 -14 3 31.40 10.20 -10 14 -3 25.60 12.30 -10 14 -3 23.50 5.50 -10 14 -3 31.60 5.30 -12 -14 -3 50.99 14.30 12 -14 3 72.99 10.20 -12 14 -3 67.09 7.90 12 14 3 66.49 10.00 -12 14 -3 79.29 15.10 -12 14 -3 88.49 8.10 -14 -14 -3 54.89 14.90 14 -14 3 62.69 9.90 14 14 3 56.99 9.90 -14 14 -3 52.09 6.00 -14 14 -3 77.99 7.20 -14 14 -3 46.80 13.70 -16 -14 -3 41.90 14.60 16 -14 3 46.10 9.70 -16 14 -3 38.70 13.90 16 14 3 34.80 9.10 18 -14 3 44.00 9.80 -18 -14 -3 27.00 14.40 -18 14 -3 39.20 14.80 18 14 3 41.10 9.30 20 -14 3 -1.10 7.90 -20 -14 -3 10.70 13.20 20 14 3 -12.70 7.20 -20 14 -3 -16.70 12.40 -22 -14 -3 -0.40 12.80 22 -14 3 6.30 8.60 22 14 3 0.10 8.20 -22 14 -3 -12.50 13.10 -24 -14 -3 8.30 14.10 24 -14 3 -1.30 7.90 24 14 3 17.60 9.10 -24 14 -3 -0.90 14.50 -26 -14 -3 3.80 14.50 26 -14 3 -4.70 8.60 -26 14 -3 -0.30 14.60 26 14 3 17.30 9.10 28 -14 3 1.70 9.40 -28 -14 -3 -9.00 14.60 -28 14 -3 -6.10 15.20 28 14 3 -5.40 8.30 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14.70 17 15 -3 46.20 8.90 17 15 -3 44.60 8.70 15 -15 -3 40.50 8.50 -15 -15 3 29.50 13.20 -15 15 3 32.30 13.30 15 15 -3 29.10 8.00 -15 15 3 28.60 6.30 15 15 -3 23.20 7.90 -13 -15 3 57.19 14.40 13 -15 -3 61.49 9.30 -13 15 3 52.69 6.50 13 15 -3 43.90 9.70 -13 15 3 63.19 14.90 13 15 -3 49.00 8.60 -11 -15 3 137.09 21.20 11 -15 -3 93.89 10.50 -11 15 3 69.39 15.50 -11 15 3 74.69 9.40 11 15 -3 95.09 10.50 9 -15 -3 0.80 6.20 -9 15 3 0.20 5.20 9 15 -3 2.20 6.10 9 15 -3 0.50 6.40 -9 15 3 -0.40 11.40 7 -15 -3 128.89 11.90 7 15 -3 114.99 11.80 -7 15 3 131.89 11.10 7 15 -3 148.69 18.80 7 15 -3 125.89 12.20 -7 15 3 130.19 21.30 5 -15 -3 146.19 12.00 5 15 -3 145.89 12.20 -5 15 3 128.79 20.70 5 15 -3 159.58 19.60 -5 15 3 147.79 11.90 3 -15 -3 7.90 5.70 3 15 -3 10.30 10.50 -3 15 3 5.60 5.90 -3 15 3 -3.60 11.00 3 15 -3 7.30 5.90 -1 -15 3 146.89 13.10 1 -15 -3 158.18 11.80 -1 15 3 167.08 13.00 1 15 -3 151.18 19.80 1 15 -3 158.08 12.20 -1 15 3 171.78 21.70 1 -15 3 71.89 9.40 -1 -15 -3 69.49 7.80 1 15 3 81.79 9.60 -1 15 -3 65.19 8.30 -1 15 -3 78.19 14.60 3 -15 3 10.60 7.10 -3 -15 -3 2.60 10.90 -3 -15 -3 12.40 5.50 3 15 3 14.10 7.10 -3 15 -3 27.00 11.50 -3 15 -3 8.40 5.60 -5 -15 -3 37.50 6.70 -5 -15 -3 36.90 13.60 5 -15 3 34.10 9.70 5 15 3 34.50 5.60 -5 15 -3 37.40 12.40 5 15 3 33.10 8.00 -5 15 -3 28.60 6.30 -7 -15 -3 74.89 16.10 -7 -15 -3 55.19 6.40 7 -15 3 33.30 8.30 -7 15 -3 41.70 6.90 7 15 3 53.89 11.20 -7 15 -3 48.20 13.60 9 -15 3 13.40 7.60 -9 -15 -3 26.80 14.00 -9 15 -3 26.10 5.10 -9 15 -3 9.00 5.30 -9 15 -3 2.90 11.30 9 15 3 10.00 7.50 11 -15 3 134.89 14.30 -11 -15 -3 135.89 22.30 -11 15 -3 156.28 21.10 11 15 3 165.98 14.80 -11 15 -3 166.78 10.70 -11 15 -3 145.69 11.40 13 -15 3 165.68 15.10 -13 -15 -3 165.58 23.40 -13 15 -3 179.28 22.50 -13 15 -3 176.58 11.70 13 15 3 128.99 14.50 -13 15 -3 123.59 10.00 -15 -15 -3 16.30 13.00 15 -15 3 13.60 8.70 -15 15 -3 5.60 12.60 15 15 3 8.10 7.90 -17 -15 -3 168.58 24.80 17 -15 3 147.09 16.00 -17 15 -3 139.79 20.60 17 15 3 170.08 15.90 -19 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11.40 8.40 -37 13 4 16.80 17.00 35 -13 -4 20.00 10.10 -35 -13 4 63.49 17.80 -35 13 4 8.70 15.90 35 13 -4 44.50 9.70 33 -13 -4 8.50 9.00 -33 -13 4 -4.90 13.50 33 13 -4 -4.90 7.50 -33 13 4 -7.10 13.80 -31 -13 4 40.50 15.50 31 -13 -4 54.59 10.80 31 13 -4 63.29 10.30 -31 13 4 32.70 16.00 -29 -13 4 119.69 18.90 29 -13 -4 93.19 11.70 -29 13 4 94.39 18.10 29 13 -4 84.69 11.30 -27 -13 4 96.89 17.40 27 -13 -4 90.39 11.30 -27 13 4 80.79 16.80 27 13 -4 74.29 10.80 -25 -13 4 187.68 23.50 25 -13 -4 179.38 15.40 25 13 -4 185.48 15.30 25 13 -4 167.88 10.20 -25 13 4 153.58 22.30 23 -13 -4 129.69 13.80 23 13 -4 145.69 13.40 23 13 -4 143.79 9.60 23 13 -4 139.39 8.50 -23 13 4 128.39 21.10 21 -13 -4 7.20 14.10 -21 -13 4 10.60 11.10 -21 13 4 12.40 11.70 21 13 -4 3.70 6.30 21 13 -4 8.30 3.70 21 13 -4 9.50 5.10 -19 -13 4 42.90 13.10 19 -13 -4 29.50 8.20 19 13 -4 35.40 5.90 19 13 -4 39.00 7.00 -19 13 4 32.30 12.70 17 -13 -4 44.60 8.50 -17 -13 4 64.99 13.50 -17 13 4 47.70 5.40 -17 13 4 44.10 12.70 -17 13 4 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15.20 -36 14 4 -11.80 26.70 34 -14 -4 28.30 10.30 -34 -14 4 44.10 17.90 34 14 -4 21.10 9.20 -34 14 4 15.20 16.20 32 -14 -4 144.69 15.00 -32 -14 4 175.38 23.70 32 14 -4 115.89 13.60 -32 14 4 95.29 20.20 30 -14 -4 -10.20 7.90 -30 -14 4 1.90 13.90 30 14 -4 2.00 7.40 -30 14 4 -2.10 14.60 28 -14 -4 91.79 12.60 -28 -14 4 130.29 20.20 28 14 -4 123.19 13.10 -28 14 4 117.19 20.30 26 -14 -4 269.67 18.70 -26 -14 4 275.77 29.00 26 14 -4 252.67 18.20 -26 14 4 237.48 26.80 -24 -14 4 1.50 12.10 24 -14 -4 4.40 7.70 24 14 -4 -2.10 7.20 -24 14 4 13.90 12.60 22 -14 -4 128.09 13.90 -22 -14 4 137.19 18.90 22 14 -4 105.89 9.70 22 14 -4 116.29 13.20 -22 14 4 143.39 19.60 -20 -14 4 92.59 16.20 20 -14 -4 84.59 10.70 20 14 -4 96.29 10.90 20 14 -4 76.49 7.80 -20 14 4 79.19 15.90 20 14 -4 84.49 9.60 -18 -14 4 0.90 11.00 18 14 -4 6.70 6.80 -18 14 4 6.40 3.90 -18 14 4 14.40 12.70 18 14 -4 10.80 7.10 18 14 -4 13.30 4.70 -18 14 4 11.40 5.70 16 -14 -4 64.29 9.00 16 14 -4 36.70 8.30 16 14 -4 55.19 7.30 16 14 -4 46.60 9.60 -16 14 4 39.90 6.60 -16 14 4 49.70 5.70 -16 14 4 52.29 13.90 -14 -14 4 152.68 24.90 14 -14 -4 105.49 12.20 -14 14 4 127.69 10.40 -14 14 4 130.79 20.10 -14 14 4 105.29 10.00 14 14 -4 117.89 11.70 14 14 -4 113.89 13.50 -12 -14 4 -14.10 10.00 12 -14 -4 6.00 6.70 12 14 -4 -2.50 6.00 12 14 -4 -1.90 7.00 -12 14 4 2.80 8.90 -12 14 4 7.60 10.50 -12 14 4 6.70 4.60 10 -14 -4 120.59 11.50 -10 14 4 98.49 10.00 10 14 -4 108.79 11.50 -10 14 4 117.59 19.50 10 14 -4 117.09 12.10 8 -14 -4 191.78 13.70 -8 14 4 205.78 22.00 8 14 -4 220.88 14.30 8 14 -4 201.08 14.10 8 14 -4 207.08 19.90 6 -14 -4 3.80 5.60 6 14 -4 0.60 5.60 -6 14 4 -10.50 10.40 -6 14 4 -1.50 5.20 6 14 -4 11.30 6.00 6 14 -4 3.10 9.40 4 -14 -4 119.39 11.00 4 14 -4 112.99 11.00 4 14 -4 118.39 17.00 -4 14 4 116.19 11.10 -4 14 4 122.79 19.30 2 -14 -4 94.39 10.00 -2 -14 4 108.19 10.50 2 14 -4 100.09 10.60 -2 14 4 99.79 10.90 2 14 -4 101.69 15.00 0 -14 -4 5.60 10.60 0 -14 4 24.00 7.10 0 -14 -4 13.60 5.30 0 14 -4 19.50 10.50 0 14 4 11.80 7.70 0 14 4 5.20 6.30 0 14 -4 18.80 6.10 -2 -14 -4 26.30 11.70 -2 -14 -4 14.00 5.90 2 -14 4 9.60 6.70 -2 14 -4 16.20 6.10 2 14 4 13.50 6.80 2 14 4 5.30 4.40 -2 14 -4 14.40 10.40 4 -14 4 21.50 7.30 -4 -14 -4 46.20 13.50 -4 -14 -4 35.40 5.40 4 14 4 44.90 8.10 -4 14 -4 29.60 6.60 -4 14 -4 25.40 12.20 4 14 4 27.60 6.30 -6 -14 -4 6.10 11.70 -6 -14 -4 1.20 4.30 6 -14 4 5.80 6.40 -6 14 -4 4.80 5.30 6 14 4 9.30 6.80 6 14 4 -0.60 3.70 -8 -14 -4 140.39 19.60 8 -14 4 143.09 16.20 8 14 4 135.89 15.50 -8 14 -4 136.59 10.90 -8 14 -4 126.99 18.90 -8 14 -4 148.19 10.30 10 -14 4 124.09 13.40 -10 -14 -4 111.69 18.00 10 14 4 112.89 13.20 -10 14 -4 108.09 9.60 -10 14 -4 111.89 16.60 -10 14 -4 138.89 9.70 -12 -14 -4 7.00 11.70 12 -14 4 0.40 7.10 12 14 4 13.40 7.80 -12 14 -4 -5.30 10.60 -12 14 -4 0.80 4.60 -12 14 -4 14.50 5.10 -14 -14 -4 161.38 23.70 14 -14 4 111.89 12.50 14 14 4 129.29 14.30 -14 14 -4 144.99 20.50 -14 14 -4 126.19 9.20 -14 14 -4 149.39 9.40 16 -14 4 72.59 10.50 -16 -14 -4 45.60 15.50 -16 14 -4 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23 52.39 13.70 15 3 -23 63.69 12.90 -15 3 23 87.59 14.20 13 -3 -23 -19.00 10.30 -13 -3 23 -3.20 11.50 13 3 -23 -10.50 9.70 -13 3 23 9.30 10.90 -11 -3 23 3.50 11.40 11 -3 -23 3.80 10.90 11 3 -23 -4.50 9.80 -11 3 23 -0.20 10.50 9 -3 -23 63.59 13.00 -9 -3 23 89.19 15.30 -9 3 23 82.69 21.90 9 3 -23 47.30 12.00 -7 -3 23 13.10 12.40 7 -3 -23 20.40 11.20 -7 3 23 -1.10 13.30 7 3 -23 22.60 11.00 5 -3 -23 49.90 12.00 5 -3 -23 23.90 11.30 -5 -3 23 52.89 21.70 -5 3 23 21.40 12.40 5 3 -23 13.90 11.00 -3 -3 23 181.48 25.00 3 -3 -23 177.48 19.10 3 -3 -23 247.28 20.40 -3 3 23 204.48 22.20 3 3 -23 142.19 18.20 -40 -4 23 14.10 11.30 40 -4 -23 -20.10 10.50 -40 4 23 15.60 11.40 40 4 -23 -3.70 11.50 -38 -4 23 29.70 14.50 38 -4 -23 53.59 20.50 -38 4 23 39.40 12.80 38 4 -23 44.60 15.90 36 -4 -23 -17.00 12.70 -36 4 23 28.70 12.20 -34 -4 23 4.00 12.90 34 -4 -23 2.00 11.20 34 4 -23 8.60 13.60 -34 4 23 10.60 11.60 32 -4 -23 42.50 13.00 -32 -4 23 40.60 13.00 -32 4 23 17.70 12.10 32 4 -23 14.40 12.10 -30 -4 23 4.90 11.10 30 -4 -23 18.50 12.50 -30 4 23 14.50 12.20 30 4 -23 4.70 11.30 -28 -4 23 17.30 12.00 28 -4 -23 -8.30 11.30 -28 4 23 22.00 12.10 28 4 -23 2.40 10.90 26 -4 -23 44.60 13.00 -26 -4 23 46.50 13.50 26 4 -23 45.10 12.50 -26 4 23 65.79 14.10 24 -4 -23 13.40 12.50 -24 -4 23 24.90 11.90 -24 4 23 19.00 11.40 24 4 -23 33.70 11.40 22 -4 -23 -7.00 11.70 -22 -4 23 1.90 11.40 -22 4 23 33.40 12.00 22 4 -23 19.60 11.20 -20 -4 23 33.30 12.90 20 -4 -23 42.70 13.20 20 4 -23 43.80 12.00 -20 4 23 55.19 13.00 18 -4 -23 1.80 11.50 -18 -4 23 -0.50 11.80 18 4 -23 5.60 10.40 -18 4 23 5.10 10.60 -16 -4 23 31.90 12.70 16 -4 -23 8.00 12.20 -16 4 23 31.60 11.90 16 4 -23 25.90 11.00 14 -4 -23 7.20 11.80 -14 -4 23 25.30 12.50 14 4 -23 14.00 10.50 -14 4 23 36.30 12.10 -12 -4 23 46.00 13.90 12 -4 -23 42.00 12.90 12 4 -23 26.30 11.10 -12 4 23 20.20 12.50 -10 -4 23 3.90 11.80 10 -4 -23 7.70 11.60 10 4 -23 12.50 10.20 -8 -4 23 44.00 16.60 8 -4 -23 19.50 11.50 -8 4 23 26.40 13.60 8 4 -23 2.50 11.90 6 -4 -23 12.60 11.70 -6 4 23 17.50 12.20 4 -4 -23 50.39 12.60 -4 -4 23 55.29 22.60 4 4 -23 23.90 15.10 -4 4 23 45.40 13.80 39 -5 -23 208.88 21.30 -39 -5 23 213.68 21.70 39 5 -23 165.38 19.50 37 -5 -23 10.70 12.30 -37 -5 23 8.10 10.90 -37 5 23 -3.50 10.90 37 5 -23 -15.60 11.20 -35 -5 23 86.69 15.00 35 -5 -23 97.69 24.40 35 5 -23 74.49 17.10 -35 5 23 89.69 15.40 33 -5 -23 120.89 16.60 -33 -5 23 122.49 19.10 -33 5 23 115.99 16.50 31 -5 -23 -18.40 10.70 31 5 -23 1.70 14.40 -31 5 23 9.90 11.80 29 -5 -23 58.69 13.90 -29 5 23 58.39 13.90 29 5 -23 24.10 13.50 27 -5 -23 171.18 18.40 -27 -5 23 188.38 23.00 -27 5 23 209.88 21.80 27 5 -23 151.68 18.50 -25 -5 23 -0.50 11.00 25 -5 -23 -11.10 10.80 -25 5 23 2.60 11.50 25 5 -23 2.80 10.40 -23 -5 23 58.19 13.70 23 -5 -23 36.80 13.00 -23 5 23 35.90 12.90 23 5 -23 27.20 11.40 -21 -5 23 249.38 23.40 21 -5 -23 276.67 23.10 -21 5 23 278.87 24.00 21 5 -23 281.97 22.30 19 -5 -23 12.50 12.40 -19 -5 23 -8.50 11.30 -19 5 23 9.40 11.40 19 5 -23 -6.50 10.00 -17 -5 23 42.50 13.60 17 -5 -23 35.70 12.90 17 5 -23 49.10 12.10 -17 5 23 29.60 12.60 -15 -5 23 171.38 21.70 15 -5 -23 197.68 21.10 15 5 -23 207.18 22.80 -15 5 23 250.57 21.70 13 -5 -23 2.40 11.20 -13 -5 23 20.10 12.90 -13 5 23 13.80 14.70 13 5 -23 31.80 20.10 -11 -5 23 63.29 18.50 11 -5 -23 35.70 12.40 -11 5 23 62.79 17.70 9 -5 -23 244.08 22.10 9 5 -23 232.58 27.00 -9 5 23 252.47 23.40 7 -5 -23 54.69 13.40 7 5 -23 13.40 11.20 -7 5 23 11.30 12.30 -34 -6 23 7.20 11.10 34 6 -23 0.50 11.30 -34 6 23 -16.10 10.80 32 -6 -23 37.00 13.10 -32 -6 23 29.90 12.40 -32 6 23 44.50 13.40 32 6 -23 58.19 14.40 30 -6 -23 144.69 17.50 -30 -6 23 136.39 17.40 30 6 -23 145.09 20.70 -30 6 23 181.98 21.60 28 -6 -23 -2.50 11.10 -28 -6 23 -4.70 11.90 28 6 -23 -9.30 18.20 -28 6 23 10.90 11.50 -26 -6 23 14.70 18.90 26 -6 -23 -9.50 10.60 -26 6 23 -7.00 11.10 24 -6 -23 314.37 24.50 -24 6 23 316.87 25.50 22 -6 -23 28.90 12.60 -22 6 23 21.10 12.30 22 6 -23 3.10 17.50 20 -6 -23 7.30 11.40 -20 6 23 -6.90 11.20 20 6 -23 -24.80 15.30 18 -6 -23 260.97 23.30 18 6 -23 278.37 25.90 -18 6 23 304.27 23.80 16 -6 -23 -9.60 11.30 16 6 -23 10.50 11.80 -16 6 23 -10.50 8.20 -16 6 23 19.10 15.70 14 -6 -23 -13.70 10.80 -14 6 23 -7.50 9.30 14 6 -23 11.40 11.00 12 -6 -23 172.38 20.40 12 6 -23 161.78 17.20 -12 6 23 166.48 18.10 -12 6 23 212.18 21.90 10 -6 -23 3.10 11.80 -10 -6 23 -13.00 16.10 -10 6 23 -2.90 11.50 10 6 -23 0.60 10.10 -29 -7 23 15.50 11.50 29 -7 -23 3.90 11.40 -29 7 23 8.80 12.30 29 7 -23 -5.20 11.30 27 -7 -23 8.80 11.70 -27 -7 23 26.50 12.90 -27 7 23 13.90 12.30 27 7 -23 -9.50 11.10 -25 -7 23 39.10 13.20 25 -7 -23 17.20 11.90 25 7 -23 17.20 11.50 -25 7 23 58.39 14.10 -23 -7 23 52.19 14.40 23 -7 -23 73.69 14.20 -23 7 23 75.19 14.20 23 7 -23 79.19 14.10 -23 7 23 30.20 13.30 21 -7 -23 82.79 14.30 -21 -7 23 63.39 14.90 -21 7 23 49.20 13.70 21 7 -23 73.09 13.50 -21 7 23 84.79 14.50 19 -7 -23 26.90 12.40 -19 -7 23 31.90 13.50 -19 7 23 79.79 17.70 -19 7 23 41.90 13.10 19 7 -23 41.50 12.10 17 -7 -23 1.00 11.70 -17 -7 23 5.90 12.80 -17 7 23 30.40 23.00 -17 7 23 4.00 11.60 17 7 -23 4.10 10.90 15 -7 -23 2.80 11.50 -15 -7 23 1.90 12.90 -15 7 23 16.40 11.90 15 7 -23 12.40 10.80 -15 7 23 23.50 13.40 40 0 -24 92.29 16.20 -38 0 24 87.99 19.60 38 0 -24 59.79 14.20 -36 0 24 467.55 31.30 36 0 -24 404.16 29.20 -34 0 24 -13.70 10.60 -32 0 24 69.89 14.80 -30 0 24 299.07 25.90 30 0 -24 361.26 27.60 28 0 -24 7.40 12.10 -28 0 24 17.20 12.30 26 0 -24 16.90 12.20 -26 0 24 20.00 12.60 -24 0 24 859.61 44.70 24 0 -24 866.81 43.80 -22 0 24 60.99 14.00 22 0 -24 15.20 12.20 20 0 -24 27.90 12.60 -20 0 24 21.00 12.90 -18 0 24 713.03 45.80 18 0 -24 722.53 37.70 16 0 -24 18.50 11.50 -14 0 24 65.29 21.80 14 0 -24 67.39 13.50 12 0 -24 365.86 24.60 -12 0 24 331.57 26.90 10 0 -24 15.00 11.10 -10 0 24 23.40 12.20 -8 0 24 14.30 11.80 8 0 -24 -3.50 10.40 -39 -1 24 189.68 28.20 39 -1 -24 218.78 22.60 -39 1 24 212.48 24.70 39 1 -24 155.88 19.60 37 -1 -24 10.90 12.50 37 1 -24 2.50 11.90 -37 1 24 18.00 12.30 -35 -1 24 11.00 21.70 35 -1 -24 39.20 15.70 35 1 -24 35.70 13.80 -35 1 24 41.30 13.20 -33 -1 24 138.39 20.20 -33 1 24 78.19 15.40 -31 -1 24 -18.30 10.70 -31 1 24 0.60 11.50 31 1 -24 7.30 19.30 29 -1 -24 16.30 12.50 -29 -1 24 16.50 12.40 -29 1 24 21.20 13.00 29 1 -24 12.10 13.70 27 -1 -24 191.98 22.40 -27 -1 24 227.98 23.00 -27 1 24 190.58 22.30 27 1 -24 271.47 22.80 25 -1 -24 25.40 12.90 -25 -1 24 21.10 12.90 25 1 -24 9.70 11.70 -25 1 24 39.50 13.30 -23 -1 24 -1.30 11.30 23 -1 -24 -9.80 11.60 -23 1 24 -4.20 11.50 23 1 -24 4.40 11.10 21 -1 -24 370.16 26.30 -21 -1 24 364.76 29.30 -21 1 24 357.76 27.00 21 1 -24 364.56 25.90 -19 -1 24 -8.00 13.50 19 -1 -24 15.80 11.70 19 1 -24 2.70 11.20 -19 1 24 -2.00 12.30 17 -1 -24 -8.80 11.20 -17 -1 24 -4.20 20.60 17 1 -24 23.00 12.00 -17 1 24 13.30 21.40 15 -1 -24 174.88 19.30 15 1 -24 127.99 16.00 -13 -1 24 0.40 13.80 13 -1 -24 10.50 11.20 13 1 -24 -9.10 10.00 -13 1 24 3.90 12.60 11 -1 -24 12.30 11.30 -11 -1 24 9.00 11.80 -11 1 24 3.10 11.30 11 1 -24 9.90 10.80 9 -1 -24 265.97 21.70 -9 -1 24 227.38 22.40 -9 1 24 245.78 23.50 9 1 -24 249.38 21.20 -38 -2 24 4.70 11.40 38 -2 -24 -3.00 12.20 -38 2 24 -5.00 11.20 38 2 -24 -7.10 12.00 -36 -2 24 0.70 13.80 36 -2 -24 20.80 12.70 36 2 -24 -6.60 11.70 -36 2 24 -3.20 11.60 -34 -2 24 12.70 19.10 34 -2 -24 -7.50 22.10 -34 2 24 -8.30 11.30 34 2 -24 11.60 13.40 32 -2 -24 8.80 15.50 32 2 -24 8.70 18.30 -32 2 24 18.40 12.60 30 -2 -24 -17.80 11.60 -30 -2 24 20.60 22.70 -30 2 24 8.50 12.20 -28 -2 24 16.40 15.70 28 -2 -24 -8.90 12.00 -28 2 24 -7.60 11.70 28 2 -24 -16.60 16.60 26 -2 -24 -4.30 12.20 -26 -2 24 -24.00 12.10 26 2 -24 2.50 12.20 -26 2 24 -19.80 11.30 -24 -2 24 16.80 19.40 24 -2 -24 -12.80 11.90 -24 2 24 32.60 12.70 24 2 -24 11.20 11.60 22 -2 -24 -1.20 11.70 -22 -2 24 -8.90 18.10 22 2 -24 0.10 11.30 -22 2 24 -5.20 10.90 20 -2 -24 5.30 12.20 -20 -2 24 36.40 20.30 -20 2 24 20.80 12.90 20 2 -24 37.90 11.90 18 -2 -24 25.90 12.90 18 2 -24 13.50 11.00 -18 2 24 20.90 15.00 16 -2 -24 26.80 12.90 16 2 -24 8.80 11.20 14 -2 -24 9.30 11.70 -14 -2 24 24.10 14.60 14 2 -24 29.10 11.90 -14 2 24 -1.20 12.30 -12 -2 24 27.50 12.80 12 -2 -24 10.80 11.70 -12 2 24 0.90 11.10 12 2 -24 -13.10 10.40 10 -2 -24 5.60 11.30 -10 -2 24 7.00 12.00 -10 2 24 -3.10 11.00 10 2 -24 3.90 12.80 8 -2 -24 19.60 11.50 37 -3 -24 17.10 13.40 -37 -3 24 11.50 11.90 -37 3 24 -3.90 11.10 37 3 -24 -2.00 12.50 35 -3 -24 77.39 15.60 -35 -3 24 59.69 13.80 -35 3 24 73.99 14.90 35 3 -24 42.40 14.00 -33 -3 24 144.09 18.20 -33 3 24 140.09 17.80 33 3 -24 142.69 18.00 -31 -3 24 -7.50 12.60 31 -3 -24 4.70 14.90 31 3 -24 0.00 12.30 -31 3 24 4.90 12.50 -29 -3 24 43.70 17.70 29 -3 -24 53.99 14.80 -29 3 24 51.99 13.90 29 3 -24 57.39 20.70 27 -3 -24 225.78 23.70 -27 3 24 223.58 22.70 25 -3 -24 -8.90 11.40 -25 3 24 5.20 11.90 23 -3 -24 8.90 12.60 -23 3 24 19.00 12.60 21 -3 -24 349.47 27.10 21 3 -24 405.66 35.80 -21 3 24 386.36 30.40 19 -3 -24 -11.60 11.80 -19 3 24 12.80 17.80 19 3 -24 -22.70 15.80 -17 -3 24 36.50 14.90 17 -3 -24 42.20 13.80 -17 3 24 36.10 20.00 15 -3 -24 322.37 24.20 -15 -3 24 260.37 26.40 -15 3 24 249.08 25.00 -13 -3 24 25.40 12.90 13 -3 -24 27.30 12.70 -13 3 24 16.70 11.70 11 -3 -24 27.80 12.50 -11 -3 24 26.40 13.00 11 3 -24 23.60 14.50 -11 3 24 23.50 12.40 34 -4 -24 3.90 11.80 -34 -4 24 2.40 11.90 -34 4 24 -9.60 11.50 34 4 -24 -11.90 11.70 -32 -4 24 65.69 14.60 32 -4 -24 80.49 25.90 -32 4 24 71.69 14.90 32 4 -24 40.40 13.90 30 -4 -24 212.58 25.60 -30 -4 24 216.08 22.60 30 4 -24 252.17 22.50 -30 4 24 220.68 23.20 28 -4 -24 -8.00 12.00 -28 -4 24 21.40 12.70 -28 4 24 6.30 12.20 28 4 -24 22.00 12.10 26 -4 -24 -7.00 11.90 -26 -4 24 6.00 11.90 -26 4 24 1.60 12.30 26 4 -24 -4.30 10.70 24 -4 -24 450.05 29.90 -24 -4 24 373.16 29.30 -24 4 24 475.85 31.50 24 4 -24 480.55 30.80 22 -4 -24 38.30 13.50 -22 -4 24 18.30 12.40 -22 4 24 50.19 20.90 22 4 -24 6.20 12.50 -20 -4 24 20.60 13.10 20 -4 -24 3.70 12.30 20 4 -24 -5.60 12.00 -18 -4 24 321.17 27.10 18 -4 -24 332.67 25.90 18 4 -24 339.77 25.60 -18 4 24 351.26 30.80 -16 -4 24 15.10 12.70 16 -4 -24 -3.90 12.00 16 4 -24 14.00 11.30 -16 4 24 8.10 11.20 14 -4 -24 46.40 14.00 -14 -4 24 42.90 14.30 14 4 -24 25.50 11.40 -14 4 24 35.50 12.60 12 -4 -24 190.98 19.50 12 4 -24 168.58 19.20 29 -5 -24 -15.70 14.60 -29 -5 24 20.10 12.80 -29 5 24 16.20 13.00 29 5 -24 -5.10 11.70 -27 -5 24 94.89 16.20 27 -5 -24 86.19 15.60 -27 5 24 110.29 17.30 27 5 -24 96.89 15.30 25 -5 -24 21.10 13.20 -25 -5 24 20.70 12.80 -25 5 24 55.79 21.80 25 5 -24 26.60 12.00 23 -5 -24 -4.60 12.50 -23 -5 24 14.00 12.90 23 5 -24 17.90 11.50 -21 -5 24 111.49 16.80 21 -5 -24 110.99 17.30 21 5 -24 128.39 16.10 -21 5 24 126.19 24.30 19 -5 -24 17.80 12.80 -19 -5 24 8.80 12.70 -19 5 24 16.70 12.80 19 5 -24 22.70 11.30 17 -5 -24 9.10 12.70 -17 -5 24 3.40 12.30 -17 5 24 37.40 12.30 17 5 -24 11.30 10.60 30 0 -25 -17.80 11.90 -30 0 25 -14.70 11.60 -28 0 25 10.70 12.70 28 0 -25 0.90 12.60 -26 0 25 9.30 12.50 26 0 -25 5.50 12.40 -24 0 25 -2.00 11.80 24 0 -25 7.90 12.40 22 0 -25 26.20 14.90 -22 0 25 0.30 11.90 20 0 -25 -3.40 15.00 -20 0 25 11.80 12.40 18 0 -25 3.70 18.60 -29 -1 25 17.90 13.30 29 -1 -25 19.70 13.40 -29 1 25 29.40 13.30 29 1 -25 25.20 13.60 -27 -1 25 207.28 23.30 27 -1 -25 237.38 24.20 27 1 -25 254.37 23.80 -27 1 25 235.88 24.60 25 -1 -25 21.00 15.60 -25 -1 25 17.20 12.70 25 1 -25 -1.30 12.10 -25 1 25 25.90 13.00 -23 -1 25 33.90 13.50 23 -1 -25 -6.40 20.80 -23 1 25 28.70 13.00 23 1 -25 21.10 12.40 -21 -1 25 264.77 24.30 21 1 -25 261.67 23.00 -21 1 25 249.97 24.60 19 1 -25 2.10 11.10 -26 -2 25 7.60 13.20 26 -2 -25 5.90 15.00 26 2 -25 15.10 12.60 -26 2 25 12.30 12.40 -24 -2 25 433.16 31.00 24 -2 -25 470.35 43.70 -24 2 25 517.65 31.60 24 2 -25 512.55 30.80 22 2 -25 3.90 11.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 97089 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt2 Pt 0.5000 0.11416(2) 0.2500 0.01415(6) Uani 1 2 d S T P . . Pt1 Pt 0.66915(2) 0.35733(2) 0.75064(2) 0.01500(5) Uani 1 1 d D . . . . Br3 Br 0.55296(2) 0.11655(3) 0.34363(3) 0.02633(11) Uani 1 1 d . . . . . N1C N 0.75497(8) 0.0739(2) 0.8414(2) 0.0205(8) Uani 1 1 d . . . . . N7 N 0.47681(8) 0.1113(2) 0.3759(2) 0.0223(8) Uani 1 1 d . . . . . N3C N 0.60139(8) 0.5893(2) 0.8542(2) 0.0197(8) Uani 1 1 d . . . . . N2C N 0.54596(8) 0.1687(2) 0.58789(19) 0.0195(8) Uani 1 1 d . . . . . C6 C 0.5000 -0.0260(5) 0.2500 0.0182(14) Uani 1 2 d S T P . . N6 N 0.5000 -0.0981(4) 0.2500 0.0296(13) Uani 1 2 d S T P . . N5 N 0.5000 0.3247(5) 0.2500 0.0332(14) Uani 1 2 d S T P . . C1 C 0.71558(10) 0.3530(3) 0.7894(2) 0.0157(9) Uani 1 1 d . . . . . C5 C 0.5000 0.2556(5) 0.2500 0.0176(14) Uani 1 2 d S T P . . C2 C 0.62335(11) 0.3657(3) 0.7126(2) 0.0179(9) Uani 1 1 d . . . . . N2 N 0.59784(9) 0.3724(2) 0.6924(2) 0.0264(9) Uani 1 1 d . . . . . C7 C 0.48487(9) 0.1131(3) 0.3297(3) 0.0206(10) Uani 1 1 d . . . . . C26 C 0.51682(9) 0.1115(3) 0.5624(2) 0.0196(9) Uani 1 1 d . . . . . H26A H 0.5098 0.1002 0.5094 0.024 Uiso 1 1 calc R U . . . H26B H 0.5219 0.0520 0.5873 0.024 Uiso 1 1 calc R U . . . N1 N 0.74091(9) 0.3507(2) 0.8099(2) 0.0252(9) Uani 1 1 d . . . . . C30 C 0.56251(10) 0.1640(3) 0.6706(2) 0.0227(10) Uani 1 1 d . . . . . H30A H 0.5768 0.2159 0.6870 0.027 Uiso 1 1 calc R U . . . H30B H 0.5472 0.1724 0.6913 0.027 Uiso 1 1 calc R U . . . C27 C 0.49072(10) 0.1531(3) 0.5758(2) 0.0227(10) Uani 1 1 d . . . . . H27A H 0.4843 0.2105 0.5482 0.027 Uiso 1 1 calc R U . . . H27B H 0.4976 0.1671 0.6283 0.027 Uiso 1 1 calc R U . . . C31 C 0.58044(11) 0.0779(3) 0.7033(3) 0.0251(11) Uani 1 1 d . . . . . H31A H 0.5666 0.0248 0.6896 0.030 Uiso 1 1 calc R U . . . H31B H 0.5963 0.0684 0.6846 0.030 Uiso 1 1 calc R U . . . C50 C 0.63535(9) 0.5735(3) 0.8788(3) 0.0216(10) Uani 1 1 d . . . . . H50A H 0.6411 0.5204 0.9118 0.026 Uiso 1 1 calc R U . . . H50B H 0.6391 0.5574 0.8355 0.026 Uiso 1 1 calc R U . . . C18 C 0.74214(10) 0.1251(3) 0.7691(2) 0.0208(10) Uani 1 1 d . . . . . H18A H 0.7197 0.1169 0.7468 0.025 Uiso 1 1 calc R U . . . H18B H 0.7462 0.1905 0.7795 0.025 Uiso 1 1 calc R U . . . C14 C 0.74029(10) 0.1170(3) 0.8874(2) 0.0235(10) Uani 1 1 d . . . . . H14A H 0.7178 0.1124 0.8606 0.028 Uiso 1 1 calc R U . . . H14B H 0.7456 0.1823 0.8929 0.028 Uiso 1 1 calc R U . . . C34 C 0.56504(10) 0.1311(3) 0.5504(2) 0.0218(10) Uani 1 1 d . . . . . H34A H 0.5531 0.1350 0.4970 0.026 Uiso 1 1 calc R U . . . H34B H 0.5690 0.0661 0.5631 0.026 Uiso 1 1 calc R U . . . C38 C 0.53826(10) 0.2676(3) 0.5687(2) 0.0217(10) Uani 1 1 d . . . . . H38A H 0.5262 0.2898 0.5953 0.026 Uiso 1 1 calc R U . . . H38B H 0.5575 0.3026 0.5862 0.026 Uiso 1 1 calc R U . . . C22 C 0.78950(10) 0.0816(3) 0.8777(3) 0.0258(11) Uani 1 1 d . . . . . H22A H 0.7970 0.0422 0.9214 0.031 Uiso 1 1 calc R U . . . H22B H 0.7978 0.0572 0.8437 0.031 Uiso 1 1 calc R U . . . C46 C 0.58580(10) 0.5067(3) 0.8088(3) 0.0238(10) Uani 1 1 d . . . . . H46A H 0.5948 0.4515 0.8375 0.029 Uiso 1 1 calc R U . . . H46B H 0.5902 0.5054 0.7649 0.029 Uiso 1 1 calc R U . . . C54 C 0.59147(10) 0.6759(3) 0.8096(3) 0.0240(11) Uani 1 1 d . . . . . H54A H 0.5693 0.6844 0.7957 0.029 Uiso 1 1 calc R U . . . H54B H 0.6022 0.7276 0.8411 0.029 Uiso 1 1 calc R U . . . C39 C 0.52052(10) 0.2871(3) 0.4884(2) 0.0228(10) Uani 1 1 d . . . . . H39A H 0.5056 0.2380 0.4658 0.027 Uiso 1 1 calc R U . . . H39B H 0.5347 0.2893 0.4639 0.027 Uiso 1 1 calc R U . . . C42 C 0.59343(10) 0.6006(3) 0.9188(2) 0.0226(10) Uani 1 1 d . . . . . H42A H 0.5715 0.6158 0.9005 0.027 Uiso 1 1 calc R U . . . H42B H 0.6050 0.6530 0.9477 0.027 Uiso 1 1 calc R U . . . C28 C 0.46359(10) 0.0878(3) 0.5521(2) 0.0221(10) Uani 1 1 d . . . . . H28A H 0.4568 0.0738 0.4996 0.026 Uiso 1 1 calc R U . . . H28B H 0.4700 0.0304 0.5797 0.026 Uiso 1 1 calc R U . . . C56 C 0.59260(12) 0.7770(3) 0.7127(3) 0.0335(12) Uani 1 1 d . . . . . H56A H 0.5731 0.8002 0.7116 0.040 Uiso 1 1 calc R U . . . H56B H 0.6092 0.8153 0.7469 0.040 Uiso 1 1 calc R U . . . C19 C 0.75434(11) 0.0978(3) 0.7142(3) 0.0315(12) Uani 1 1 d . . . . . H19A H 0.7540 0.0309 0.7098 0.038 Uiso 1 1 calc R U . . . H19B H 0.7758 0.1181 0.7310 0.038 Uiso 1 1 calc R U . . . C47 C 0.55135(10) 0.5033(3) 0.7848(3) 0.0249(11) Uani 1 1 d . . . . . H47A H 0.5417 0.5546 0.7516 0.030 Uiso 1 1 calc R U . . . H47B H 0.5465 0.5091 0.8279 0.030 Uiso 1 1 calc R U . . . C10 C 0.74759(11) -0.0265(3) 0.8294(3) 0.0247(11) Uani 1 1 d . . . . . H10A H 0.7576 -0.0510 0.7988 0.030 Uiso 1 1 calc R U . . . H10B H 0.7568 -0.0574 0.8772 0.030 Uiso 1 1 calc R U . . . C51 C 0.65616(10) 0.6508(3) 0.9172(3) 0.0252(10) Uani 1 1 d . . . . . H51A H 0.6516 0.6718 0.9584 0.030 Uiso 1 1 calc R U . . . H51B H 0.6528 0.7022 0.8830 0.030 Uiso 1 1 calc R U . . . C11 C 0.71434(11) -0.0506(3) 0.7944(3) 0.0344(13) Uani 1 1 d . . . . . H11A H 0.7052 -0.0255 0.7443 0.041 Uiso 1 1 calc R U . . . H11B H 0.7037 -0.0230 0.8224 0.041 Uiso 1 1 calc R U . . . C35 C 0.59550(10) 0.1787(3) 0.5694(3) 0.0244(10) Uani 1 1 d . . . . . H35A H 0.6066 0.1825 0.6230 0.029 Uiso 1 1 calc R U . . . H35B H 0.5918 0.2412 0.5497 0.029 Uiso 1 1 calc R U . . . C32 C 0.59505(12) 0.0881(3) 0.7851(3) 0.0327(12) Uani 1 1 d . . . . . H32A H 0.5788 0.0894 0.8036 0.039 Uiso 1 1 calc R U . . . H32B H 0.6060 0.1468 0.7976 0.039 Uiso 1 1 calc R U . . . C36 C 0.61509(11) 0.1273(3) 0.5376(3) 0.0302(12) Uani 1 1 d . . . . . H36A H 0.6029 0.1182 0.4848 0.036 Uiso 1 1 calc R U . . . H36B H 0.6329 0.1653 0.5433 0.036 Uiso 1 1 calc R U . . . C43 C 0.59952(11) 0.5202(3) 0.9691(3) 0.0256(11) Uani 1 1 d . . . . . H43A H 0.6218 0.5135 0.9977 0.031 Uiso 1 1 calc R U . . . H43B H 0.5919 0.4643 0.9400 0.031 Uiso 1 1 calc R U . . . C55 C 0.59720(10) 0.6799(3) 0.7410(2) 0.0237(10) Uani 1 1 d . . . . . H55A H 0.5829 0.6389 0.7036 0.028 Uiso 1 1 calc R U . . . H55B H 0.6183 0.6599 0.7518 0.028 Uiso 1 1 calc R U . . . C33 C 0.61739(11) 0.0118(3) 0.8231(3) 0.0372(13) Uani 1 1 d . . . . . H33A H 0.6261 0.0218 0.8759 0.056 Uiso 1 1 calc R U . . . H33B H 0.6066 -0.0464 0.8120 0.056 Uiso 1 1 calc R U . . . H33C H 0.6338 0.0110 0.8060 0.056 Uiso 1 1 calc R U . . . C23 C 0.80259(10) 0.1750(3) 0.9008(3) 0.0286(11) Uani 1 1 d . . . . . H23A H 0.7959 0.1992 0.9378 0.034 Uiso 1 1 calc R U . . . H23B H 0.7951 0.2163 0.8583 0.034 Uiso 1 1 calc R U . . . C52 C 0.68965(10) 0.6191(3) 0.9456(3) 0.0299(11) Uani 1 1 d . . . . . H52A H 0.6927 0.5674 0.9793 0.036 Uiso 1 1 calc R U . . . H52B H 0.6938 0.5974 0.9040 0.036 Uiso 1 1 calc R U . . . C48 C 0.53855(11) 0.4135(3) 0.7457(3) 0.0345(12) Uani 1 1 d . . . . . H48A H 0.5161 0.4193 0.7190 0.041 Uiso 1 1 calc R U . . . H48B H 0.5472 0.4023 0.7093 0.041 Uiso 1 1 calc R U . . . C41 C 0.48850(12) 0.4054(3) 0.3989(3) 0.0354(12) Uani 1 1 d . . . . . H41A H 0.4781 0.4637 0.3949 0.053 Uiso 1 1 calc R U . . . H41B H 0.5039 0.4114 0.3789 0.053 Uiso 1 1 calc R U . . . H41C H 0.4736 0.3591 0.3714 0.053 Uiso 1 1 calc R U . . . C40 C 0.50385(10) 0.3776(3) 0.4784(3) 0.0256(11) Uani 1 1 d . . . . . H40A H 0.4882 0.3729 0.4986 0.031 Uiso 1 1 calc R U . . . H40B H 0.5186 0.4251 0.5061 0.031 Uiso 1 1 calc R U . . . C29 C 0.43742(11) 0.1279(3) 0.5650(3) 0.0326(12) Uani 1 1 d . . . . . H29A H 0.4204 0.0847 0.5493 0.049 Uiso 1 1 calc R U . . . H29B H 0.4440 0.1409 0.6171 0.049 Uiso 1 1 calc R U . . . H29C H 0.4308 0.1842 0.5371 0.049 Uiso 1 1 calc R U . . . C15 C 0.74913(11) 0.0767(4) 0.9625(3) 0.0348(12) Uani 1 1 d . . . . . H15A H 0.7708 0.0904 0.9931 0.042 Uiso 1 1 calc R U . . . H15B H 0.7467 0.0100 0.9586 0.042 Uiso 1 1 calc R U . . . C12 C 0.70989(12) -0.1529(3) 0.7913(3) 0.0354(13) Uani 1 1 d . . . . . H12A H 0.7198 -0.1797 0.7612 0.043 Uiso 1 1 calc R U . . . H12B H 0.7202 -0.1780 0.8412 0.043 Uiso 1 1 calc R U . . . C44 C 0.58401(11) 0.5321(3) 1.0204(3) 0.0287(11) Uani 1 1 d . . . . . H44A H 0.5921 0.5874 1.0499 0.034 Uiso 1 1 calc R U . . . H44B H 0.5619 0.5412 0.9913 0.034 Uiso 1 1 calc R U . . . C20 C 0.73535(11) 0.1396(3) 0.6399(3) 0.0326(12) Uani 1 1 d . . . . . H20A H 0.7339 0.2058 0.6459 0.039 Uiso 1 1 calc R U . . . H20B H 0.7461 0.1301 0.6076 0.039 Uiso 1 1 calc R U . . . C49 C 0.54542(13) 0.3324(4) 0.7962(3) 0.0465(15) Uani 1 1 d . . . . . H49A H 0.5366 0.2776 0.7677 0.070 Uiso 1 1 calc R U . . . H49B H 0.5676 0.3250 0.8220 0.070 Uiso 1 1 calc R U . . . H49C H 0.5365 0.3420 0.8317 0.070 Uiso 1 1 calc R U . . . C37 C 0.62637(12) 0.0360(3) 0.5727(3) 0.0404(14) Uani 1 1 d . . . . . H37A H 0.6386 0.0073 0.5498 0.061 Uiso 1 1 calc R U . . . H37B H 0.6389 0.0443 0.6248 0.061 Uiso 1 1 calc R U . . . H37C H 0.6089 -0.0028 0.5662 0.061 Uiso 1 1 calc R U . . . C57 C 0.59217(13) 0.7856(4) 0.6373(3) 0.0426(14) Uani 1 1 d . . . . . H57A H 0.5891 0.8493 0.6221 0.064 Uiso 1 1 calc R U . . . H57B H 0.6116 0.7641 0.6381 0.064 Uiso 1 1 calc R U . . . H57C H 0.5754 0.7490 0.6028 0.064 Uiso 1 1 calc R U . . . C16 C 0.72923(13) 0.1155(4) 0.9982(3) 0.0433(14) Uani 1 1 d . . . . . H16A H 0.7379 0.0972 1.0501 0.052 Uiso 1 1 calc R U . . . H16B H 0.7299 0.1826 0.9965 0.052 Uiso 1 1 calc R U . . . C24 C 0.83729(11) 0.1710(4) 0.9325(3) 0.0380(13) Uani 1 1 d . . . . . H24A H 0.8443 0.1228 0.9701 0.046 Uiso 1 1 calc R U . . . H24B H 0.8437 0.1535 0.8933 0.046 Uiso 1 1 calc R U . . . C53 C 0.71195(12) 0.6923(4) 0.9845(3) 0.0420(14) Uani 1 1 d . . . . . H53A H 0.7328 0.6685 1.0013 0.063 Uiso 1 1 calc R U . . . H53B H 0.7094 0.7432 0.9511 0.063 Uiso 1 1 calc R U . . . H53C H 0.7083 0.7132 1.0264 0.063 Uiso 1 1 calc R U . . . C21 C 0.70358(13) 0.1010(4) 0.6035(3) 0.0469(15) Uani 1 1 d . . . . . H21A H 0.6927 0.1307 0.5562 0.070 Uiso 1 1 calc R U . . . H21B H 0.7048 0.0356 0.5960 0.070 Uiso 1 1 calc R U . . . H21C H 0.6926 0.1115 0.6344 0.070 Uiso 1 1 calc R U . . . C17 C 0.69657(13) 0.0856(4) 0.9632(3) 0.0501(16) Uani 1 1 d . . . . . H17A H 0.6852 0.1131 0.9889 0.075 Uiso 1 1 calc R U . . . H17B H 0.6876 0.1049 0.9121 0.075 Uiso 1 1 calc R U . . . H17C H 0.6956 0.0194 0.9658 0.075 Uiso 1 1 calc R U . . . C25 C 0.85297(13) 0.2579(4) 0.9661(3) 0.0504(16) Uani 1 1 d . . . . . H25A H 0.8751 0.2495 0.9851 0.076 Uiso 1 1 calc R U . . . H25B H 0.8467 0.3059 0.9291 0.076 Uiso 1 1 calc R U . . . H25C H 0.8473 0.2751 1.0060 0.076 Uiso 1 1 calc R U . . . C45 C 0.58835(13) 0.4529(3) 1.0707(3) 0.0397(14) Uani 1 1 d . . . . . H45A H 0.5778 0.4649 1.1024 0.060 Uiso 1 1 calc R U . . . H45B H 0.5799 0.3981 1.0420 0.060 Uiso 1 1 calc R U . . . H45C H 0.6102 0.4443 1.1006 0.060 Uiso 1 1 calc R U . . . C13 C 0.67664(14) -0.1805(4) 0.7600(4) 0.0564(18) Uani 1 1 d . . . . . H13A H 0.6751 -0.2469 0.7594 0.085 Uiso 1 1 calc R U . . . H13B H 0.6668 -0.1555 0.7902 0.085 Uiso 1 1 calc R U . . . H13C H 0.6664 -0.1572 0.7102 0.085 Uiso 1 1 calc R U . . . Br1 Br 0.67291(2) 0.35124(4) 0.87713(4) 0.0237(2) Uani 0.829(2) 1 d D . P A 1 Br2 Br 0.66650(2) 0.35672(5) 0.62487(5) 0.02301(19) Uani 0.829(2) 1 d D . P A 1 C3 C 0.6662(7) 0.2205(11) 0.7464(14) 0.021(4) Uani 0.829(2) 1 d D . P A 1 N3 N 0.66559(12) 0.1401(4) 0.7477(3) 0.0272(13) Uani 0.829(2) 1 d . . P A 1 C4 C 0.6704(3) 0.4929(6) 0.7534(7) 0.019(2) Uani 0.829(2) 1 d D . P A 1 N4 N 0.6691(3) 0.5716(5) 0.7496(6) 0.033(2) Uani 0.829(2) 1 d . . P A 1 Br1A Br 0.6638(4) 0.1957(7) 0.7514(8) 0.031(2) Uani 0.171(2) 1 d D . P A 2 Br2A Br 0.66893(14) 0.5313(3) 0.7460(3) 0.0264(16) Uani 0.171(2) 1 d D . P A 2 C3A C 0.6702(9) 0.371(2) 0.8491(14) 0.032(11) Uani 0.171(2) 1 d D U P A 2 N3A N 0.6718(6) 0.3714(18) 0.9138(17) 0.035(7) Uani 0.171(2) 1 d . U P A 2 C4A C 0.6650(16) 0.368(5) 0.6483(18) 0.09(3) Uani 0.171(2) 1 d D U P A 2 N4A N 0.6623(8) 0.365(2) 0.588(2) 0.050(10) Uani 0.171(2) 1 d . U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt2 0.01617(12) 0.01349(11) 0.01357(13) 0.000 0.00689(10) 0.000 Pt1 0.01417(9) 0.01454(8) 0.01680(9) -0.00235(7) 0.00684(7) -0.00176(7) Br3 0.0227(2) 0.0312(2) 0.0233(3) 0.00173(19) 0.0077(2) -0.0035(2) N1C 0.018(2) 0.0192(18) 0.024(2) -0.0006(15) 0.0079(17) 0.0043(16) N7 0.022(2) 0.0240(19) 0.021(2) -0.0017(16) 0.0091(18) -0.0053(17) N3C 0.0166(19) 0.0187(18) 0.023(2) -0.0037(15) 0.0075(17) 0.0043(16) N2C 0.020(2) 0.0215(18) 0.016(2) -0.0021(15) 0.0064(17) -0.0048(16) C6 0.015(3) 0.031(4) 0.007(3) 0.000 0.003(3) 0.000 N6 0.033(3) 0.042(4) 0.008(3) 0.000 0.002(3) 0.000 N5 0.033(4) 0.046(4) 0.029(4) 0.000 0.022(3) 0.000 C1 0.027(3) 0.0125(18) 0.013(2) -0.0008(17) 0.014(2) 0.000(2) C5 0.010(3) 0.031(4) 0.016(4) 0.000 0.011(3) 0.000 C2 0.030(3) 0.014(2) 0.017(2) -0.0034(17) 0.018(2) -0.003(2) N2 0.025(2) 0.029(2) 0.025(2) -0.0107(17) 0.0104(19) -0.0077(19) C7 0.015(2) 0.018(2) 0.023(3) -0.0014(19) 0.002(2) -0.0025(19) C26 0.023(2) 0.021(2) 0.014(2) -0.0041(18) 0.0066(19) -0.006(2) N1 0.024(2) 0.0191(19) 0.029(2) 0.0002(17) 0.0076(19) -0.0013(18) C30 0.023(2) 0.025(2) 0.018(3) -0.0068(19) 0.008(2) -0.004(2) C27 0.024(2) 0.024(2) 0.020(3) -0.0027(19) 0.008(2) -0.004(2) C31 0.024(3) 0.024(2) 0.027(3) -0.0008(19) 0.009(2) -0.003(2) C50 0.016(2) 0.025(2) 0.023(3) -0.0002(19) 0.007(2) 0.0074(19) C18 0.019(2) 0.017(2) 0.024(3) 0.0049(18) 0.006(2) 0.0053(19) C14 0.016(2) 0.027(2) 0.027(3) -0.007(2) 0.008(2) 0.002(2) C34 0.025(2) 0.021(2) 0.020(3) -0.0062(18) 0.011(2) -0.004(2) C38 0.021(2) 0.017(2) 0.027(3) -0.0039(18) 0.010(2) -0.0027(19) C22 0.017(2) 0.030(2) 0.027(3) 0.001(2) 0.005(2) 0.007(2) C46 0.021(2) 0.023(2) 0.027(3) -0.009(2) 0.010(2) 0.002(2) C54 0.022(2) 0.022(2) 0.027(3) -0.001(2) 0.008(2) 0.008(2) C39 0.023(2) 0.022(2) 0.025(3) -0.0023(19) 0.011(2) -0.004(2) C42 0.023(2) 0.025(2) 0.020(3) -0.0045(19) 0.009(2) 0.003(2) C28 0.021(2) 0.022(2) 0.022(3) 0.0013(19) 0.008(2) -0.004(2) C56 0.039(3) 0.032(3) 0.034(3) 0.007(2) 0.019(3) 0.010(2) C19 0.032(3) 0.032(3) 0.034(3) 0.009(2) 0.017(2) 0.009(2) C47 0.018(2) 0.031(2) 0.026(3) -0.006(2) 0.009(2) 0.001(2) C10 0.030(3) 0.016(2) 0.029(3) 0.0014(19) 0.012(2) 0.005(2) C51 0.020(2) 0.026(2) 0.025(3) -0.001(2) 0.005(2) -0.001(2) C11 0.029(3) 0.023(2) 0.046(4) -0.004(2) 0.011(3) 0.000(2) C35 0.022(2) 0.026(2) 0.024(3) -0.004(2) 0.008(2) -0.007(2) C32 0.036(3) 0.041(3) 0.022(3) 0.002(2) 0.012(2) 0.001(2) C36 0.022(2) 0.042(3) 0.028(3) -0.008(2) 0.011(2) -0.008(2) C43 0.026(3) 0.024(2) 0.024(3) -0.0017(19) 0.007(2) 0.005(2) C55 0.019(2) 0.028(2) 0.021(3) 0.000(2) 0.004(2) 0.007(2) C33 0.029(3) 0.045(3) 0.032(3) 0.005(2) 0.006(2) -0.005(3) C23 0.020(2) 0.035(3) 0.030(3) -0.002(2) 0.009(2) 0.004(2) C52 0.019(2) 0.036(3) 0.028(3) -0.005(2) 0.003(2) -0.003(2) C48 0.022(3) 0.052(3) 0.033(3) -0.012(3) 0.015(2) -0.007(2) C41 0.034(3) 0.036(3) 0.034(3) 0.004(2) 0.011(3) 0.010(2) C40 0.025(2) 0.026(2) 0.027(3) 0.000(2) 0.012(2) -0.002(2) C29 0.025(3) 0.042(3) 0.029(3) 0.001(2) 0.010(2) -0.006(2) C15 0.023(3) 0.055(3) 0.023(3) -0.003(2) 0.006(2) 0.002(2) C12 0.038(3) 0.022(2) 0.053(4) -0.009(2) 0.025(3) -0.003(2) C44 0.027(3) 0.034(3) 0.030(3) 0.002(2) 0.016(2) 0.004(2) C20 0.029(3) 0.039(3) 0.027(3) 0.006(2) 0.009(2) 0.004(2) C49 0.039(3) 0.040(3) 0.056(4) -0.006(3) 0.015(3) -0.004(3) C37 0.026(3) 0.040(3) 0.053(4) -0.016(3) 0.014(3) -0.003(2) C57 0.054(4) 0.045(3) 0.038(4) 0.008(3) 0.028(3) 0.009(3) C16 0.054(4) 0.051(3) 0.029(3) -0.009(3) 0.020(3) -0.002(3) C24 0.018(3) 0.052(3) 0.042(3) -0.013(3) 0.011(2) -0.003(3) C53 0.031(3) 0.044(3) 0.044(4) -0.011(3) 0.008(3) -0.010(3) C21 0.046(3) 0.061(4) 0.032(3) -0.009(3) 0.013(3) -0.010(3) C17 0.046(4) 0.066(4) 0.049(4) 0.012(3) 0.031(3) 0.013(3) C25 0.033(3) 0.067(4) 0.055(4) -0.020(3) 0.022(3) -0.012(3) C45 0.044(3) 0.034(3) 0.048(4) 0.004(3) 0.025(3) -0.002(3) C13 0.067(5) 0.022(3) 0.078(5) -0.006(3) 0.027(4) -0.010(3) Br1 0.0284(4) 0.0240(3) 0.0199(5) -0.0004(3) 0.0110(3) 0.0018(3) Br2 0.0230(3) 0.0273(3) 0.0196(5) -0.0024(3) 0.0096(4) -0.0010(3) C3 0.023(8) 0.023(9) 0.014(5) 0.006(6) 0.004(4) 0.016(7) N3 0.026(3) 0.014(3) 0.038(3) -0.004(2) 0.011(2) 0.004(3) C4 0.009(3) 0.027(6) 0.020(4) 0.010(5) 0.006(3) 0.004(5) N4 0.030(4) 0.017(5) 0.053(5) 0.009(5) 0.018(3) -0.001(5) Br1A 0.027(2) 0.028(5) 0.039(4) 0.002(4) 0.013(2) 0.007(4) Br2A 0.024(2) 0.026(5) 0.032(2) 0.012(4) 0.0145(17) 0.002(4) C3A 0.029(13) 0.026(13) 0.038(14) 0.006(9) 0.009(9) 0.017(8) N3A 0.044(10) 0.046(11) 0.030(10) -0.008(8) 0.030(8) 0.011(8) C4A 0.08(3) 0.09(3) 0.09(3) -0.002(10) 0.036(14) 0.001(10) N4A 0.059(17) 0.072(18) 0.025(15) 0.028(14) 0.021(14) 0.008(13) 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 Pt2 C7 179.1(2) 2_655 . ? C7 Pt2 C6 89.55(12) 2_655 . ? C7 Pt2 C6 89.55(12) . . ? C7 Pt2 C5 90.45(12) 2_655 . ? C7 Pt2 C5 90.45(12) . . ? C6 Pt2 C5 180.0 . . ? C7 Pt2 Br3 90.74(12) 2_655 . ? C7 Pt2 Br3 89.27(12) . . ? C6 Pt2 Br3 90.817(12) . . ? C5 Pt2 Br3 89.183(12) . . ? C7 Pt2 Br3 89.28(12) 2_655 2_655 ? C7 Pt2 Br3 90.74(12) . 2_655 ? C6 Pt2 Br3 90.817(12) . 2_655 ? C5 Pt2 Br3 89.183(12) . 2_655 ? Br3 Pt2 Br3 178.37(2) . 2_655 ? C3A Pt1 C4A 169(2) . . ? C3A Pt1 C2 87.1(12) . . ? C4A Pt1 C2 88(2) . . ? C4 Pt1 C2 88.1(4) . . ? C4 Pt1 C3 178.0(9) . . ? C2 Pt1 C3 89.9(9) . . ? C3A Pt1 C1 92.6(12) . . ? C4A Pt1 C1 92(2) . . ? C4 Pt1 C1 90.2(4) . . ? C2 Pt1 C1 178.28(16) . . ? C3 Pt1 C1 91.8(9) . . ? C3A Pt1 Br1A 93.2(12) . . ? C4A Pt1 Br1A 97(2) . . ? C2 Pt1 Br1A 87.7(4) . . ? C1 Pt1 Br1A 94.0(4) . . ? C4 Pt1 Br1 91.1(3) . . ? C2 Pt1 Br1 90.11(12) . . ? C3 Pt1 Br1 89.0(7) . . ? C1 Pt1 Br1 89.84(11) . . ? C4 Pt1 Br2 91.2(3) . . ? C2 Pt1 Br2 91.16(12) . . ? C3 Pt1 Br2 88.8(7) . . ? C1 Pt1 Br2 88.96(11) . . ? Br1 Pt1 Br2 177.45(2) . . ? C3A Pt1 Br2A 86.0(11) . . ? C4A Pt1 Br2A 83.7(19) . . ? C2 Pt1 Br2A 86.43(17) . . ? C1 Pt1 Br2A 91.86(17) . . ? Br1A Pt1 Br2A 174.1(4) . . ? C14 N1C C10 111.6(3) . . ? C14 N1C C22 111.4(3) . . ? C10 N1C C22 106.7(3) . . ? C14 N1C C18 105.5(3) . . ? C10 N1C C18 110.7(3) . . ? C22 N1C C18 111.0(3) . . ? C42 N3C C50 110.7(3) . . ? C42 N3C C54 106.8(3) . . ? C50 N3C C54 110.9(3) . . ? C42 N3C C46 111.7(3) . . ? C50 N3C C46 105.8(3) . . ? C54 N3C C46 111.1(3) . . ? C34 N2C C38 111.1(3) . . ? C34 N2C C30 112.1(3) . . ? C38 N2C C30 106.6(3) . . ? C34 N2C C26 106.8(3) . . ? C38 N2C C26 110.5(3) . . ? C30 N2C C26 109.7(3) . . ? N6 C6 Pt2 180.0 . . ? N1 C1 Pt1 179.3(4) . . ? N5 C5 Pt2 180.0 . . ? N2 C2 Pt1 178.1(4) . . ? N7 C7 Pt2 178.5(4) . . ? C27 C26 N2C 115.3(3) . . ? C31 C30 N2C 117.4(4) . . ? C26 C27 C28 110.5(3) . . ? C32 C31 C30 108.5(4) . . ? C51 C50 N3C 116.8(3) . . ? C19 C18 N1C 116.2(3) . . ? N1C C14 C15 115.8(4) . . ? N2C C34 C35 115.0(3) . . ? C39 C38 N2C 115.3(3) . . ? C23 C22 N1C 116.9(4) . . ? N3C C46 C47 114.9(3) . . ? C55 C54 N3C 116.2(3) . . ? C38 C39 C40 110.0(4) . . ? N3C C42 C43 116.4(4) . . ? C29 C28 C27 111.3(4) . . ? C57 C56 C55 113.2(4) . . ? C18 C19 C20 110.8(4) . . ? C46 C47 C48 110.3(4) . . ? C11 C10 N1C 116.1(4) . . ? C50 C51 C52 109.5(4) . . ? C10 C11 C12 111.0(4) . . ? C34 C35 C36 110.9(4) . . ? C31 C32 C33 113.0(4) . . ? C37 C36 C35 114.1(4) . . ? C42 C43 C44 110.7(4) . . ? C54 C55 C56 108.9(4) . . ? C22 C23 C24 109.9(4) . . ? C53 C52 C51 113.0(4) . . ? C49 C48 C47 113.9(4) . . ? C41 C40 C39 112.2(4) . . ? C14 C15 C16 110.5(4) . . ? C13 C12 C11 113.0(4) . . ? C45 C44 C43 113.5(4) . . ? C21 C20 C19 113.8(4) . . ? C17 C16 C15 114.0(4) . . ? C25 C24 C23 114.6(4) . . ? N3 C3 Pt1 176(2) . . ? N4 C4 Pt1 174.4(15) . . ? N3A C3A Pt1 174(3) . . ? N4A C4A Pt1 174(6) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt2 C7 2.012(5) 2_655 ? Pt2 C7 2.012(5) . ? Pt2 C6 2.066(7) . ? Pt2 C5 2.085(7) . ? Pt2 Br3 2.4682(5) . ? Pt2 Br3 2.4683(5) 2_655 ? Pt1 C3A 1.97(2) . ? Pt1 C4A 1.99(2) . ? Pt1 C4 2.000(9) . ? Pt1 C2 2.014(5) . ? Pt1 C3 2.022(17) . ? Pt1 C1 2.039(5) . ? Pt1 Br1A 2.397(10) . ? Pt1 Br1 2.4764(9) . ? Pt1 Br2 2.4794(10) . ? Pt1 Br2A 2.566(5) . ? N1C C14 1.513(5) . ? N1C C10 1.518(5) . ? N1C C22 1.518(5) . ? N1C C18 1.525(5) . ? N7 C7 1.143(5) . ? N3C C42 1.505(5) . ? N3C C50 1.515(5) . ? N3C C54 1.521(5) . ? N3C C46 1.522(5) . ? N2C C34 1.510(5) . ? N2C C38 1.514(5) . ? N2C C30 1.524(5) . ? N2C C26 1.531(5) . ? C6 N6 1.062(8) . ? N5 C5 1.018(8) . ? C1 N1 1.114(5) . ? C2 N2 1.126(5) . ? C26 C27 1.515(6) . ? C30 C31 1.523(6) . ? C27 C28 1.530(6) . ? C31 C32 1.508(6) . ? C50 C51 1.503(6) . ? C18 C19 1.502(6) . ? C14 C15 1.513(6) . ? C34 C35 1.523(6) . ? C38 C39 1.513(6) . ? C22 C23 1.506(6) . ? C46 C47 1.522(6) . ? C54 C55 1.513(6) . ? C39 C40 1.525(6) . ? C42 C43 1.507(6) . ? C28 C29 1.504(6) . ? C56 C57 1.513(7) . ? C56 C55 1.522(6) . ? C19 C20 1.526(6) . ? C47 C48 1.534(6) . ? C10 C11 1.500(6) . ? C51 C52 1.542(6) . ? C11 C12 1.521(6) . ? C35 C36 1.535(6) . ? C32 C33 1.526(7) . ? C36 C37 1.513(7) . ? C43 C44 1.508(6) . ? C23 C24 1.521(6) . ? C52 C53 1.495(6) . ? C48 C49 1.516(7) . ? C41 C40 1.518(6) . ? C15 C16 1.521(7) . ? C12 C13 1.513(7) . ? C44 C45 1.502(6) . ? C20 C21 1.508(7) . ? C16 C17 1.498(8) . ? C24 C25 1.499(7) . ? C3 N3 1.185(17) . ? C4 N4 1.163(11) . ? C3A N3A 1.27(4) . ? C4A N4A 1.16(4) . ?