#------------------------------------------------------------------------------ #$Date: 2019-12-09 11:49:32 +0200 (Mon, 09 Dec 2019) $ #$Revision: 244957 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556471.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_1556471 loop_ _publ_author_name 'Klein, A.' 'Neugebauer, M.' 'Krest, A.' 'Luning, A.' 'Garbe, S.' 'Arefyeva, N.' 'Schlorer, N.' _publ_section_title ; Five Coordinate Platinum(II) in [Pt(bpy)(cod)(Me)][SbF6]: A Structural and Spectroscopic Study ; _journal_name_full Inorganics _journal_page_first 118 _journal_page_last 138 _journal_paper_doi 10.3390/inorganics3020118 _journal_volume 3 _journal_year 2015 _chemical_formula_moiety 'C19 H23 F6 N2 Pt Sb' _chemical_formula_sum 'C19 H23 F6 N2 Pt Sb' _chemical_formula_weight 710.23 _chemical_name_common '[Pt(bpy)(cod)(Me)][SbF6]' _chemical_name_systematic ; Methyl-2,2'-bipyridine-1,5-cyclooctadieneplatinum(II) hexafluoroantimonate ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 99.052(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.8078(9) _cell_length_b 8.3564(7) _cell_length_c 21.0767(18) _cell_measurement_reflns_used 0 _cell_measurement_temperature 170(2) _cell_measurement_theta_max 0 _cell_measurement_theta_min 0 _cell_volume 2053.8(3) _computing_cell_refinement 'X-AREA (STOE & Cie 2001)' _computing_data_collection 'X-AREA (STOE & Cie 2001)' _computing_data_reduction 'X-RED (STOE & Cie 2001)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 2006)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SIR92 (Giacovazzo et al, 1993)' _diffrn_ambient_temperature 170(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.963 _diffrn_measurement_device_type 'STOE IPDS II' _diffrn_measurement_method '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 0.1258 _diffrn_reflns_av_unetI/netI 0.0632 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.963 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 24266 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.963 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 27.418 _diffrn_reflns_theta_min 1.746 _exptl_absorpt_coefficient_mu 8.180 _exptl_absorpt_correction_T_max 0.3369 _exptl_absorpt_correction_T_min 0.0681 _exptl_absorpt_correction_type numerical _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.297 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1336 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.5 _refine_diff_density_max 4.279 _refine_diff_density_min -3.242 _refine_diff_density_rms 0.332 _refine_ls_extinction_coef 0.0054(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.187 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 263 _refine_ls_number_reflns 4504 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.187 _refine_ls_R_factor_all 0.0675 _refine_ls_R_factor_gt 0.0644 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+62.9744P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1613 _refine_ls_wR_factor_ref 0.1629 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4154 _reflns_number_total 4504 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file inorganics-03-00118-s002.cif _cod_data_source_block shelxdata_shelxl _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1556471 _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. ; _shelxl_version_number 2013-4 _shelx_res_file ; TITL shelx in P21/c New: P21/c CELL 0.71073 11.8078 8.3564 21.0767 90.000 99.052 90.000 ZERR 4.00 0.0009 0.0007 0.0018 0.000 0.006 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H F N PT SB UNIT 76 92 24 8 4 4 MERG 2 OMIT 2 0 0 OMIT 5 3 1 OMIT 7 9 6 OMIT -2 0 4 OMIT 0 1 2 OMIT 2 6 3 FMAP 2 PLAN 20 ACTA 50.00 BOND $H CONF L.S. 15 WGHT 0.041100 62.974403 EXTI 0.005412 FVAR 0.24821 PT1 5 0.218559 0.254990 0.355108 11.00000 0.01821 0.02436 = 0.01732 0.00134 -0.00009 -0.00250 N20 4 0.172177 0.318185 0.450145 11.00000 0.01847 0.03271 = 0.02126 -0.00232 0.00710 -0.00296 N10 4 0.341861 0.441194 0.398201 11.00000 0.01161 0.03106 = 0.01532 0.00133 0.00634 -0.00500 C25 1 0.082746 0.251771 0.473953 11.00000 0.02178 0.03499 = 0.03422 0.00101 0.00154 -0.01112 AFIX 43 H25 2 0.038709 0.174371 0.449782 11.00000 -1.20000 AFIX 0 C23 1 0.122401 0.407555 0.568283 11.00000 0.03928 0.03895 = 0.03369 -0.00390 0.01389 -0.00245 AFIX 43 H23 2 0.106472 0.434825 0.608741 11.00000 -1.20000 AFIX 0 C35 1 0.210820 0.173138 0.260093 11.00000 0.04636 0.03198 = 0.00539 -0.00582 0.00931 -0.00384 AFIX 13 H35 2 0.179337 0.251531 0.227443 11.00000 -1.20000 AFIX 0 C11 1 0.326325 0.506087 0.454363 11.00000 0.01983 0.02058 = 0.02105 -0.00436 0.00166 0.00121 C36 1 0.122340 0.093171 0.292644 11.00000 0.02814 0.02338 = 0.02407 -0.00125 -0.01208 -0.01437 AFIX 13 H36 2 0.043512 0.127729 0.277198 11.00000 -1.20000 AFIX 0 C12 1 0.391407 0.638197 0.480155 11.00000 0.01896 0.02398 = 0.02602 0.00095 0.00567 -0.00101 AFIX 43 H12 2 0.378739 0.684543 0.518538 11.00000 -1.20000 AFIX 0 C41 1 0.110629 0.443788 0.319896 11.00000 0.02128 0.03221 = 0.02659 0.00059 0.00054 0.00653 AFIX 33 H41A 2 0.136943 0.540771 0.341815 11.00000 -1.50000 H41B 2 0.033913 0.421122 0.327006 11.00000 -1.50000 H41C 2 0.111445 0.456208 0.274689 11.00000 -1.50000 AFIX 0 C33 1 0.379309 -0.004456 0.304132 11.00000 0.02690 0.03857 = 0.04062 -0.01157 0.02209 0.00021 AFIX 23 H33A 2 0.347619 -0.111781 0.301205 11.00000 -1.20000 H33B 2 0.460279 -0.012502 0.301211 11.00000 -1.20000 AFIX 0 C22 1 0.211140 0.478846 0.545347 11.00000 0.02517 0.03538 = 0.01744 0.00092 0.00733 -0.00220 AFIX 43 H22 2 0.254804 0.557573 0.568922 11.00000 -1.20000 AFIX 0 C34 1 0.319346 0.095356 0.247449 11.00000 0.04370 0.04207 = 0.02743 -0.01875 0.02100 0.00165 AFIX 23 H34A 2 0.371678 0.177694 0.237430 11.00000 -1.20000 H34B 2 0.301919 0.026664 0.210088 11.00000 -1.20000 AFIX 0 C31 1 0.286190 0.021011 0.404059 11.00000 0.02586 0.03376 = 0.02361 0.00583 -0.00757 0.00400 AFIX 13 H31 2 0.311199 0.029271 0.450533 11.00000 -1.20000 AFIX 0 C24 1 0.055380 0.294217 0.531646 11.00000 0.02470 0.04814 = 0.03744 0.01494 0.01175 -0.00923 AFIX 43 H24 2 -0.007242 0.248242 0.546483 11.00000 -1.20000 AFIX 0 C37 1 0.133313 -0.079888 0.313076 11.00000 0.02861 0.02713 = 0.02810 -0.00496 -0.00108 -0.00187 AFIX 23 H37A 2 0.177714 -0.136742 0.285264 11.00000 -1.20000 H37B 2 0.057591 -0.127789 0.307916 11.00000 -1.20000 AFIX 0 C38 1 0.192065 -0.099784 0.384085 11.00000 0.03382 0.03229 = 0.03694 -0.00097 0.00219 0.00182 AFIX 23 H38A 2 0.134537 -0.089197 0.411991 11.00000 -1.20000 H38B 2 0.224121 -0.206643 0.389835 11.00000 -1.20000 AFIX 0 C13 1 0.475359 0.698302 0.446983 11.00000 0.02230 0.02682 = 0.03466 0.00369 0.00922 -0.00641 AFIX 43 H13 2 0.520615 0.784388 0.463428 11.00000 -1.20000 AFIX 0 C15 1 0.422549 0.500586 0.366284 11.00000 0.02693 0.03199 = 0.02390 0.00407 0.00792 -0.00259 AFIX 43 H15 2 0.432869 0.454157 0.327501 11.00000 -1.20000 AFIX 0 C14 1 0.490742 0.629189 0.389670 11.00000 0.02146 0.03728 = 0.02459 0.00538 0.00336 -0.00939 AFIX 43 H14 2 0.546220 0.668307 0.366913 11.00000 -1.20000 AFIX 0 C21 1 0.235138 0.430304 0.484976 11.00000 0.02007 0.02365 = 0.01993 -0.00264 0.00247 0.00217 C32 1 0.366207 0.065605 0.367625 11.00000 0.02535 0.02674 = 0.02637 -0.01156 0.00828 0.00112 AFIX 13 H32 2 0.438136 0.103977 0.392591 11.00000 -1.20000 AFIX 0 SB1 6 0.248404 0.585754 0.132929 11.00000 0.02160 0.03174 = 0.02520 0.00590 0.00480 0.00372 F1 3 0.169533 0.763803 0.157927 11.00000 0.05748 0.03944 = 0.05390 -0.01540 0.01456 0.00418 F2 3 0.327439 0.410396 0.106730 11.00000 0.06022 0.04715 = 0.09088 0.00167 0.02227 0.02054 F3 3 0.311385 0.540432 0.218130 11.00000 0.05594 0.08853 = 0.03675 0.02570 -0.00797 -0.00654 F4 3 0.123250 0.457297 0.139299 11.00000 0.03759 0.04534 = 0.05103 0.00285 0.00784 -0.01067 F5 3 0.188968 0.632643 0.046782 11.00000 0.04325 0.05305 = 0.02651 0.00498 0.00188 0.00478 F6 3 0.373598 0.719489 0.125700 11.00000 0.02989 0.05331 = 0.05014 0.02015 -0.00269 -0.00812 HKLF 4 REM shelx in P21/c New: P21/c REM R1 = 0.0644 for 4154 Fo > 4sig(Fo) and 0.0675 for all 4504 data REM 263 parameters refined using 0 restraints END WGHT 0.0412 62.9793 REM Highest difference peak 4.279, deepest hole -3.242, 1-sigma level 0.332 Q1 1 0.2211 0.3606 0.3557 11.00000 0.05 4.28 Q2 1 0.2219 0.1504 0.3546 11.00000 0.05 4.17 Q3 1 0.2479 0.4846 0.1319 11.00000 0.05 2.38 Q4 1 0.2486 0.6929 0.1334 11.00000 0.05 2.34 Q5 1 0.1486 0.1530 0.3635 11.00000 0.05 1.77 Q6 1 0.1477 0.3761 0.3666 11.00000 0.05 1.70 Q7 1 0.2933 0.1551 0.3555 11.00000 0.05 1.64 Q8 1 0.1564 0.1823 0.3874 11.00000 0.05 1.45 Q9 1 0.2260 0.2532 0.4000 11.00000 0.05 1.38 Q10 1 0.4590 0.4135 0.3640 11.00000 0.05 1.37 Q11 1 0.2960 0.3517 0.3415 11.00000 0.05 1.35 Q12 1 0.0705 0.7449 0.1459 11.00000 0.05 1.35 Q13 1 0.4632 0.2568 0.3593 11.00000 0.05 1.30 Q14 1 0.5524 0.5732 0.3598 11.00000 0.05 1.29 Q15 1 0.1173 0.5592 0.3567 11.00000 0.05 1.28 Q16 1 0.2283 0.5265 0.6398 11.00000 0.05 1.27 Q17 1 0.2428 0.5866 0.0891 11.00000 0.05 1.26 Q18 1 0.2398 0.8275 0.1320 11.00000 0.05 1.22 Q19 1 0.1612 0.0647 0.3481 11.00000 0.05 1.21 Q20 1 0.3245 0.5931 0.1266 11.00000 0.05 1.20 ; _shelx_res_checksum 23847 _shelx_hkl_file ; -14 3 9 10.29 6.49 0 0.16190 -13 3 6 257.34 6.47 0 0.17708 -13 4 4 210.35 6.18 0 0.18402 -12 3 4 472.60 6.48 0 0.18853 -12 4 2 224.07 5.52 0 0.19824 -12 6 -1 3.06 4.63 0 0.21787 -11 3 2 524.12 6.28 0 0.19884 -11 4 0 271.13 5.12 0 0.21055 -9 2 1 159.87 4.76 0 0.20638 -9 3 -1 19.09 3.98 0 0.21843 -9 5 -4 485.76 5.15 0 0.23827 -9 6 -5 13.52 4.01 0 0.24564 -8 4 -4 517.08 5.16 0 0.23639 -8 5 -5 6.63 3.65 0 0.24510 -8 6 -6 366.93 4.75 0 0.25193 -8 8 -7 27.24 4.11 0 0.26042 -7 1 1 58.97 4.26 0 0.20929 -7 4 -5 157.17 4.10 0 0.24293 -7 5 -6 743.67 5.50 0 0.25096 -7 6 -7 2.82 3.70 0 0.25741 -7 8 -8 57.26 4.03 0 0.26530 -6 5 -7 394.25 4.61 0 0.25608 -5 0 2 64.96 4.45 0 0.20629 -5 1 -1 476.65 5.87 0 0.21852 -5 3 -5 25.16 3.71 0 0.24288 -4 4 -7 94.21 3.66 0 0.25574 -4 6 -9 15.26 3.45 0 0.26844 -4 8 -10 198.74 4.24 0 0.27532 -2 5 -9 64.28 3.53 0 0.26731 -2 9 -11 10.99 3.67 0 0.28095 2 -2 12 996.76 7.93 0 0.17071 3 -2 16 214.69 5.75 0 0.16447 3 -2 17 53.16 5.32 0 0.16390 3 -2 18 319.52 6.34 0 0.16559 3 0 1 9.41 4.25 0 0.20752 5 0 3 1.65 3.81 0 0.19711 6 -1 12 125.53 5.50 0 0.16244 6 -1 23 18.98 5.40 0 0.19318 7 1 2 1624.30 9.53 0 0.19738 8 1 4 1039.74 7.76 0 0.18491 9 1 7 59.73 5.23 0 0.16851 10 1 13 -0.13 6.30 0 0.14707 10 1 14 122.35 6.88 0 0.14646 10 1 16 113.73 7.04 0 0.14763 10 1 17 2.83 6.80 0 0.15038 11 2 10 163.03 6.75 0 0.14771 -14 2 12 6.51 9.81 0 0.15281 -14 3 8 353.03 9.88 0 0.16411 -13 1 14 323.38 11.14 0 0.15223 -13 2 9 16.11 8.51 0 0.16604 -13 3 5 -3.36 7.57 0 0.17905 -13 4 3 79.42 7.75 0 0.18564 -13 5 1 28.55 5.28 0 0.19720 -13 5 2 100.88 7.56 0 0.19536 -12 1 10 189.35 8.80 0 0.16567 -12 2 6 587.03 8.80 0 0.17955 -12 3 3 5.56 7.08 0 0.18899 -12 4 1 24.46 6.88 0 0.19884 -12 5 0 102.63 6.75 0 0.20856 -12 6 -2 36.00 4.82 0 0.21877 -11 1 7 90.71 7.44 0 0.17770 -11 2 4 554.87 7.95 0 0.19033 -11 3 1 10.33 6.34 0 0.19937 -11 4 -1 64.44 4.52 0 0.21090 -11 5 -2 152.33 6.62 0 0.21898 -11 6 -3 -3.53 6.27 0 0.22867 -10 1 5 28.14 6.49 0 0.18825 -10 2 2 1224.92 9.08 0 0.19937 -10 3 0 389.33 6.79 0 0.21003 -10 4 -2 468.17 6.85 0 0.21942 -10 5 -3 27.98 5.64 0 0.22982 -10 6 -4 77.14 5.89 0 0.23813 -10 7 -5 47.82 6.15 0 0.24374 -9 0 7 -5.94 6.61 0 0.18200 -9 1 3 169.90 6.65 0 0.19525 -9 3 -2 956.45 6.53 0 0.21777 -9 5 -5 130.02 4.29 0 0.23776 -9 6 -6 724.82 5.76 0 0.24520 -8 1 2 367.88 6.93 0 0.20379 -8 2 -1 213.05 6.18 0 0.21299 -8 5 -6 281.06 4.44 0 0.24423 -8 6 -7 32.83 3.93 0 0.25096 -8 8 -8 263.90 4.74 0 0.25959 -7 0 4 750.07 8.91 0 0.19605 -7 2 -2 65.41 5.45 0 0.21937 -7 8 -9 15.56 3.95 0 0.26406 -6 2 -3 372.56 6.25 0 0.22413 -6 3 -5 28.61 3.75 0 0.23545 -5 4 -7 471.24 6.04 0 0.24998 -5 5 -8 968.04 6.76 0 0.25831 -4 -2 26 14.85 7.04 0 0.22087 -4 0 1 9.55 5.73 0 0.20724 -4 1 -2 689.32 7.79 0 0.21882 -4 2 -4 243.85 5.70 0 0.23432 -4 3 -6 268.13 5.57 0 0.24323 -4 7 -10 71.25 4.97 0 0.27191 -4 9 -11 3.37 3.83 0 0.27520 -3 -2 26 153.73 7.37 0 0.22147 -3 4 -8 2320.13 9.26 0 0.25559 -3 5 -9 223.09 5.26 0 0.26287 -3 6 -10 352.52 5.64 0 0.26816 -2 -2 26 -2.26 6.67 0 0.22141 -2 2 -5 213.13 5.91 0 0.23571 -2 4 -8 103.08 4.86 0 0.26070 -2 6 -10 1247.06 7.38 0 0.27254 -1 -2 10 1090.29 10.54 0 0.17599 -1 -2 25 25.55 6.76 0 0.21500 -1 -2 26 126.06 7.14 0 0.22209 -1 0 0 250.49 12.07 0 0.21357 -1 2 -5 30.36 5.02 0 0.24123 -1 3 -7 211.10 5.33 0 0.24918 -1 7 -11 1.87 4.81 0 0.27459 0 -2 11 12.98 6.73 0 0.17109 0 -2 24 480.51 8.07 0 0.20811 0 -2 25 36.38 6.88 0 0.21501 0 -1 4 1937.91 15.92 0 0.19313 0 3 -7 9.72 4.60 0 0.24949 0 7 -11 51.09 4.85 0 0.27797 1 -2 11 651.29 8.67 0 0.17401 1 -2 12 2907.36 13.62 0 0.16835 1 -2 22 319.89 6.00 0 0.19210 1 -2 23 35.03 6.97 0 0.19971 1 -2 24 9.78 6.92 0 0.20612 1 3 -7 11.80 4.69 0 0.24942 1 7 -11 45.71 4.80 0 0.27791 2 -2 13 164.48 7.11 0 0.16887 2 -2 14 1018.25 9.57 0 0.16455 2 -2 15 3.74 7.20 0 0.16372 2 -2 16 771.19 7.59 0 0.16315 2 -2 17 94.36 5.50 0 0.16343 2 -2 18 61.36 5.30 0 0.16560 2 -2 19 3.36 7.21 0 0.16905 2 -2 20 849.02 9.13 0 0.17603 2 -2 21 96.24 7.40 0 0.18305 2 -2 22 46.06 7.16 0 0.18875 2 -1 5 1174.52 10.40 0 0.18780 2 7 -11 15.87 4.72 0 0.27506 3 -1 6 1168.19 9.83 0 0.18282 4 -1 7 413.93 7.38 0 0.18291 4 -1 8 2444.98 11.11 0 0.17401 4 0 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0 0.16112 -4 -1 20 2076.87 11.72 0 0.17362 -4 0 -10 4108.71 15.21 0 0.14086 -4 0 16 952.43 10.62 0 0.15186 -4 1 -4 2683.50 18.00 0 0.11436 -4 1 10 2321.76 19.78 0 0.11724 -3 -4 -20 59.61 5.25 0 0.18773 -3 -3 -19 22.81 7.23 0 0.17638 -3 -3 24 237.26 7.72 0 0.19737 -3 -2 -16 392.12 6.18 0 0.17064 -3 -2 22 124.71 7.38 0 0.18503 -3 -1 -13 453.88 6.76 0 0.15649 -3 -1 19 -2.06 7.30 0 0.17025 -3 0 -9 4.46 5.83 0 0.13482 -3 0 15 1.05 7.67 0 0.14732 -3 1 -2 1751.91 20.67 0 0.09766 -2 -5 -21 15.28 7.41 0 0.19126 -2 -4 -20 710.38 9.23 0 0.17917 -2 -4 24 507.08 8.36 0 0.19674 -2 -4 25 110.72 5.38 0 0.20499 -2 -3 -18 1546.47 10.28 0 0.17599 -2 -3 23 28.27 7.35 0 0.19125 -2 -2 20 275.42 8.06 0 0.17147 -2 -1 -12 3804.08 14.07 0 0.15118 -2 -1 17 27.66 7.77 0 0.15633 -2 0 -8 3545.87 18.24 0 0.12086 -1 -4 -19 141.04 7.52 0 0.18109 -1 -4 23 51.51 7.42 0 0.19106 -1 -3 -17 32.24 7.35 0 0.16704 -1 -3 21 -1.84 7.33 0 0.17758 -1 -2 19 177.41 7.56 0 0.16874 -1 -1 -11 216.44 8.21 0 0.14482 -1 -1 15 5.56 7.94 0 0.14430 -1 0 10 81.09 9.56 0 0.11410 0 -6 -21 3.57 7.71 0 0.18337 0 -5 23 156.49 7.77 0 0.19424 0 -4 -18 365.50 8.02 0 0.17504 0 -4 21 147.17 7.73 0 0.17846 0 -4 22 60.11 5.33 0 0.18646 0 -3 -16 433.74 8.27 0 0.16179 0 -3 19 -7.51 7.23 0 0.16729 0 -2 -13 718.20 9.42 0 0.15519 0 -2 17 252.14 8.12 0 0.15703 0 -1 -9 607.74 10.21 0 0.13448 0 -1 13 18.12 8.40 0 0.13236 0 0 3 14.86 19.20 0 0.07858 0 0 4 9777.75 50.83 0 0.08331 1 -6 -20 23.99 7.61 0 0.17953 1 -5 21 86.12 7.90 0 0.18114 1 -4 -17 62.09 7.45 0 0.16560 1 -4 20 598.49 8.82 0 0.17235 1 -3 17 24.93 7.86 0 0.15591 1 -2 -11 726.44 10.31 0 0.14474 1 -2 14 19.11 8.27 0 0.13663 1 -1 -6 670.22 14.04 0 0.11845 1 -1 9 1265.19 14.61 0 0.10520 2 -6 21 13.90 7.76 0 0.18563 2 -5 -17 18.38 7.50 0 0.16636 2 -5 19 88.12 8.13 0 0.16710 2 -4 -15 11.49 7.40 0 0.15679 2 -4 17 33.36 7.97 0 0.15288 2 -4 18 71.10 5.71 0 0.16062 2 -3 15 39.92 8.23 0 0.14323 2 -2 11 9.49 9.71 0 0.11688 3 -7 -18 260.77 11.22 0 0.17162 3 -6 -17 1.59 9.48 0 0.16432 3 -6 18 836.11 9.72 0 0.16384 3 -6 19 15.53 5.67 0 0.17118 3 -5 -15 -1.12 7.40 0 0.16101 3 -5 17 195.85 8.53 0 0.15355 3 -4 -13 1.15 7.77 0 0.14595 3 -4 15 246.16 8.95 0 0.14173 3 -3 -10 1837.21 18.36 0 0.13065 3 -3 11 73.94 9.71 0 0.11546 3 -3 12 71.75 6.69 0 0.12310 3 -2 5 41.16 13.91 0 0.07685 3 -2 6 1296.40 17.70 0 0.08155 4 -8 -17 0.14 10.09 0 0.16736 4 -7 -16 458.86 12.77 0 0.16292 4 -7 17 28.31 8.76 0 0.16033 4 -6 -15 -1.77 9.67 0 0.15631 4 -6 16 231.42 9.63 0 0.14606 4 -5 -13 11.93 10.00 0 0.14182 4 -5 14 494.30 10.18 0 0.13334 4 -4 11 17.43 9.93 0 0.11290 4 -4 12 1519.04 11.03 0 0.11982 4 -3 6 275.25 15.05 0 0.07681 4 -3 7 228.35 13.98 0 0.08152 5 -7 14 7.43 10.19 0 0.13288 5 -6 -12 36.87 12.37 0 0.13953 5 -6 12 129.73 10.61 0 0.11846 5 -6 13 21.60 7.11 0 0.12500 5 -5 10 742.35 13.08 0 0.10358 5 -4 -4 251.26 20.98 0 0.08966 5 -4 5 544.63 15.83 0 0.07820 5 -4 6 146.60 13.56 0 0.08144 6 -8 11 77.95 12.02 0 0.11832 6 -8 12 336.28 9.39 0 0.12355 6 -7 9 49.38 12.36 0 0.10333 6 -7 10 91.12 12.22 0 0.10819 6 -6 7 109.78 13.69 0 0.08580 6 -6 8 76.97 13.28 0 0.09073 6 -5 -1 51.67 13.04 0 0.08594 6 -5 0 906.74 18.03 0 0.07979 6 -5 1 35.25 13.74 0 0.08003 6 -5 2 226.86 14.78 0 0.08106 6 -5 3 439.19 15.51 0 0.08117 7 -9 -6 0.66 16.85 0 0.11428 7 -8 -4 157.72 18.45 0 0.10041 7 -8 3 67.87 18.86 0 0.08297 7 -8 4 227.29 16.19 0 0.08339 7 -8 5 6.53 15.64 0 0.08524 7 -7 0 8.84 13.56 0 0.08522 7 -7 1 102.23 14.18 0 0.08479 -14 1 -1 47.86 12.61 0 0.11276 -14 1 0 66.24 12.13 0 0.11627 -13 0 -8 61.41 10.14 0 0.14230 -13 1 -3 204.24 11.68 0 0.11958 -13 1 -2 96.78 11.04 0 0.12338 -12 -1 -12 168.65 9.32 0 0.16147 -12 0 -9 3.81 9.38 0 0.14173 -12 1 -4 38.70 10.32 0 0.12423 -11 -1 -13 91.80 8.70 0 0.16449 -11 0 -10 1260.04 12.22 0 0.14515 -11 0 21 0.68 10.11 0 0.18560 -11 1 -5 104.44 9.99 0 0.12804 -11 1 16 769.87 16.80 0 0.15657 -10 -2 -16 383.87 8.83 0 0.17943 -10 -1 -14 280.24 9.14 0 0.16160 -10 -1 -13 10.62 5.71 0 0.16629 -10 0 -10 10.05 8.15 0 0.15131 -10 0 21 1.13 10.10 0 0.18299 -10 1 -6 337.42 10.36 0 0.12868 -10 1 -5 229.17 9.62 0 0.13323 -10 1 16 60.56 12.55 0 0.15534 -9 -2 -16 147.16 5.84 0 0.18023 -9 -1 -14 227.49 8.06 0 0.16946 -9 0 -11 -4.79 8.27 0 0.15134 -9 0 21 5.34 9.65 0 0.18239 -9 1 -6 327.37 9.46 0 0.13484 -9 1 16 798.35 13.73 0 0.15664 -8 -2 -17 138.90 8.33 0 0.17554 -8 -1 -14 498.95 8.56 0 0.17051 -8 -1 24 991.58 10.27 0 0.19583 -8 0 -11 -3.51 7.69 0 0.15066 -8 0 21 1.41 7.79 0 0.18359 -8 1 -6 197.11 9.18 0 0.13476 -8 1 16 880.54 13.39 0 0.15676 -7 -3 -19 3.49 7.46 0 0.18751 -7 -2 -17 1.60 7.19 0 0.18276 -7 -1 -14 30.77 7.28 0 0.17040 -7 0 -11 -4.25 7.74 0 0.15077 -7 0 20 216.30 8.32 0 0.17691 -7 1 -6 1489.90 12.44 0 0.13317 -7 1 15 76.60 10.25 0 0.15015 -6 -4 -20 359.32 6.44 0 0.19681 -6 -3 -19 1.47 7.46 0 0.18418 -6 -2 -17 206.28 7.86 0 0.17536 -6 -1 -14 713.90 8.76 0 0.17036 -6 -1 23 99.18 7.62 0 0.19386 -6 0 -11 33.94 7.62 0 0.15419 -6 0 19 6.63 9.21 0 0.17138 -6 1 -6 10.65 8.88 0 0.12456 -6 1 -5 192.88 6.96 0 0.12873 -6 1 14 1915.39 16.63 0 0.14360 -5 -2 -16 40.33 4.92 0 0.18019 -5 -2 25 60.74 7.49 0 0.20401 -5 -1 -14 156.99 7.59 0 0.16220 -5 -1 22 649.83 8.71 0 0.18676 -5 0 -10 2970.02 13.61 0 0.15041 -5 0 18 16.64 9.13 0 0.16603 -5 1 -5 541.14 10.99 0 0.11921 -5 1 13 884.25 12.24 0 0.13740 -4 -5 -21 13.29 5.18 0 0.20058 -4 -3 -18 1632.04 10.30 0 0.18832 -4 -2 -16 982.90 8.81 0 0.17928 -4 -2 24 372.26 7.92 0 0.19802 -4 -1 -13 3.66 4.90 0 0.16557 -4 -1 21 13.80 7.35 0 0.18241 -4 0 -9 2.45 5.40 0 0.14519 -4 0 17 -11.16 7.45 0 0.16053 -4 1 -3 109.70 9.47 0 0.11881 -4 1 11 165.91 9.77 0 0.12457 -3 -3 25 3.28 7.19 0 0.20570 -3 -2 23 183.99 5.66 0 0.19278 -3 -1 20 282.77 7.95 0 0.17754 -3 0 -8 794.71 8.75 0 0.13902 -3 0 16 490.80 7.22 0 0.15423 -3 1 -1 634.82 15.87 0 0.10202 -3 1 7 4.33 14.02 0 0.09897 -2 -5 -20 79.11 5.16 0 0.19696 -2 -3 -17 1.31 6.64 0 0.18362 -2 -3 24 9.14 5.07 0 0.19931 -2 -2 -15 8.85 6.83 0 0.16610 -2 -2 21 283.76 7.86 0 0.17944 -2 -1 18 20.06 7.39 0 0.16378 -2 0 -7 61.62 8.71 0 0.13191 -2 0 13 -6.57 8.25 0 0.13462 -2 0 14 3280.18 14.63 0 0.14086 -1 -6 -21 1.60 7.32 0 0.19615 -1 -5 -20 644.00 9.04 0 0.18814 -1 -4 -18 442.76 7.73 0 0.18815 -1 -4 24 327.30 8.01 0 0.19897 -1 -3 -16 102.46 6.79 0 0.17913 -1 -3 22 1113.20 9.48 0 0.18355 -1 -2 -14 17.26 7.10 0 0.16276 -1 -2 20 1089.30 7.83 0 0.17631 -1 -1 -10 1712.91 12.16 0 0.14931 -1 -1 16 389.09 8.58 0 0.15187 -1 0 -5 13.88 11.17 0 0.11347 -1 0 11 15.59 9.05 0 0.11991 0 -6 -20 75.12 7.15 0 0.19510 0 -5 -19 80.59 7.17 0 0.18428 0 -4 -17 154.40 6.98 0 0.18391 0 -4 23 7.87 5.13 0 0.19440 0 -3 -15 4.45 6.49 0 0.17437 0 -3 20 40.40 7.31 0 0.17303 0 -3 21 2.16 5.02 0 0.18098 0 -2 -12 145.77 5.60 0 0.15987 0 -2 18 449.87 8.14 0 0.16419 0 -1 14 7.37 8.03 0 0.13903 0 0 5 9.26 16.74 0 0.08440 0 0 6 2681.31 22.36 0 0.08955 1 -7 -20 140.15 8.20 0 0.19211 1 -6 -19 1.34 7.05 0 0.18843 1 -5 -18 474.65 8.41 0 0.17977 1 -5 22 3.69 7.62 0 0.18884 1 -5 23 17.31 5.31 0 0.19694 1 -4 -16 1709.69 11.36 0 0.17470 1 -4 21 0.25 7.65 0 0.17853 1 -3 -14 2763.23 14.00 0 0.16080 1 -3 18 1094.21 9.85 0 0.16155 1 -3 19 58.29 5.37 0 0.16907 1 -2 15 504.12 9.28 0 0.14414 1 -2 16 1086.25 8.43 0 0.15106 1 -1 10 1928.49 15.17 0 0.11137 1 -1 11 248.43 7.63 0 0.11748 2 -7 -19 25.43 9.53 0 0.18454 2 -6 -18 910.84 11.91 0 0.17999 2 -5 20 105.91 8.03 0 0.17463 2 -5 21 18.58 5.48 0 0.18229 2 -4 19 11.23 5.50 0 0.16810 2 -3 -12 429.92 9.10 0 0.15017 2 -3 16 154.89 8.10 0 0.14934 2 -2 -8 1223.55 14.31 0 0.13566 2 -2 12 1103.39 11.91 0 0.12335 2 -2 13 253.74 7.06 0 0.12981 2 -1 1 735.01 20.74 0 0.08597 2 -1 2 6956.72 43.30 0 0.07938 2 -1 3 2224.71 26.11 0 0.08003 2 -1 4 1147.69 17.11 0 0.08178 3 -6 -16 359.20 8.66 0 0.17850 3 -6 20 49.85 8.05 0 0.17820 3 -5 18 23.98 8.16 0 0.15875 3 -4 16 536.56 9.20 0 0.14801 3 -3 13 53.90 8.99 0 0.12826 3 -2 7 989.29 16.24 0 0.08399 3 -2 8 2919.76 19.83 0 0.08964 4 -6 17 2.30 8.86 0 0.15259 4 -5 15 178.97 9.35 0 0.13930 4 -5 16 199.73 6.74 0 0.14657 4 -4 -10 98.19 12.22 0 0.13291 4 -4 13 124.81 9.48 0 0.12614 4 -3 8 1259.31 15.74 0 0.08919 4 -3 9 12.99 8.23 0 0.09492 5 -7 15 5.56 9.79 0 0.13932 5 -7 16 487.47 8.23 0 0.14648 5 -6 14 1367.99 12.43 0 0.13118 5 -5 11 157.09 11.06 0 0.10954 5 -5 12 1187.62 12.81 0 0.11620 5 -4 7 683.67 15.35 0 0.08243 5 -4 8 2403.95 19.19 0 0.08596 6 -7 11 109.28 11.88 0 0.11407 6 -7 12 143.32 11.43 0 0.11975 6 -6 9 -3.74 12.59 0 0.09641 6 -6 10 848.66 14.05 0 0.10321 6 -5 -2 534.51 17.11 0 0.09503 6 -5 4 893.73 16.62 0 0.08136 6 -5 5 11.85 13.29 0 0.08291 6 -5 6 131.48 13.76 0 0.08486 7 -8 -5 60.79 16.84 0 0.11061 7 -8 6 87.33 18.70 0 0.08645 7 -8 7 78.35 15.54 0 0.08747 7 -8 8 169.39 15.33 0 0.09005 7 -7 -2 476.86 17.28 0 0.09802 7 -7 -1 28.74 15.90 0 0.09214 7 -7 2 418.40 18.62 0 0.08370 7 -7 3 7.24 17.52 0 0.08399 7 -7 4 138.59 14.93 0 0.08383 7 -7 5 39.16 14.35 0 0.08592 7 -7 6 240.24 14.95 0 0.08699 -14 0 -5 3.84 10.55 0 0.13752 -14 1 1 43.36 14.99 0 0.11406 -14 1 2 248.05 12.78 0 0.11739 -13 0 -7 -4.25 9.69 0 0.14585 -13 0 -6 1575.74 11.46 0 0.14635 -13 1 -1 124.97 11.27 0 0.12118 -13 1 0 946.74 13.87 0 0.12436 -12 -1 -11 29.72 8.60 0 0.16570 -12 0 -8 257.93 9.79 0 0.14626 -12 0 -7 1.62 6.19 0 0.15047 -12 1 -3 20.41 9.82 0 0.12704 -12 1 -2 302.41 10.46 0 0.13104 -11 -2 -14 128.73 6.09 0 0.18062 -11 -1 -12 589.48 9.50 0 0.16693 -11 0 -9 0.14 8.60 0 0.14955 -11 0 -8 22.09 5.83 0 0.15409 -11 1 -4 1541.92 13.46 0 0.13040 -11 1 -3 234.97 9.76 0 0.13444 -10 -2 -15 2.82 7.66 0 0.18062 -10 -1 -12 45.26 5.63 0 0.17079 -10 0 -9 -7.13 7.90 0 0.15350 -10 0 22 832.97 10.81 0 0.19153 -10 1 -4 667.82 10.52 0 0.13750 -9 -3 -17 -0.52 5.32 0 0.19389 -9 -2 -15 62.12 5.35 0 0.18500 -9 -1 -13 64.08 7.45 0 0.17149 -9 0 -10 2543.89 13.23 0 0.15249 -9 0 -9 9.39 5.43 0 0.15727 -9 0 22 82.22 7.90 0 0.19300 -9 1 -5 247.40 9.55 0 0.13302 -8 -3 -18 560.29 8.95 0 0.18946 -8 -2 -16 830.18 9.39 0 0.18073 -8 -1 -13 1.04 6.94 0 0.17500 -8 0 -10 184.35 8.24 0 0.15195 -8 1 -5 176.02 8.72 0 0.13771 -7 -4 -19 144.20 5.56 0 0.20206 -7 -3 -18 3.99 7.00 0 0.19621 -7 -2 -16 8.45 7.19 0 0.18087 -7 -1 -13 114.02 7.32 0 0.17513 -7 -1 24 7.06 7.50 0 0.19924 -7 0 -10 2992.08 13.38 0 0.15236 -7 0 21 -1.76 7.34 0 0.18611 -7 1 -5 634.24 10.39 0 0.13379 -7 1 16 619.30 10.52 0 0.15719 -6 -4 -19 13.84 4.93 0 0.20207 -6 -2 -16 1355.49 9.90 0 0.18077 -6 -1 -13 -6.72 7.10 0 0.17106 -6 -1 24 1105.88 9.75 0 0.20210 -6 0 -10 1555.32 11.07 0 0.15106 -6 0 20 622.85 9.16 0 0.17896 -6 1 -4 1911.02 12.60 0 0.13336 -6 1 15 230.84 9.12 0 0.15036 -5 -4 -19 152.11 5.46 0 0.20179 -5 -1 -13 199.58 7.54 0 0.16840 -5 -1 23 1.93 7.10 0 0.19730 -5 0 -9 4.16 5.18 0 0.15483 -5 0 19 3.71 7.32 0 0.17514 -5 1 -4 74.24 8.72 0 0.12373 -4 -3 -17 29.64 4.63 0 0.19349 -4 -2 -15 103.34 6.66 0 0.18433 -4 -2 25 65.65 7.19 0 0.20566 -4 -1 -12 1514.60 8.90 0 0.17053 -4 -1 22 81.55 7.23 0 0.19056 -4 0 18 1898.17 11.89 0 0.16686 -4 1 -2 769.19 10.89 0 0.12351 -4 1 12 1566.29 14.65 0 0.13110 -3 -2 -15 304.15 7.30 0 0.17563 -3 -2 24 614.91 6.69 0 0.20048 -3 -1 -12 1462.49 10.54 0 0.16117 -3 -1 21 103.49 7.22 0 0.18511 -3 0 17 6.62 7.17 0 0.16049 -3 1 0 788.67 17.42 0 0.10702 -3 1 8 2573.46 24.72 0 0.10523 -3 1 9 197.69 11.07 0 0.11142 -2 -3 -16 161.68 5.08 0 0.18884 -2 -3 25 4.80 7.12 0 0.20437 -2 -2 -14 1513.09 9.88 0 0.17493 -2 -2 22 280.80 7.71 0 0.18726 -2 -1 -11 1133.29 10.11 0 0.15572 -2 -1 19 152.28 7.64 0 0.17138 -2 0 -6 2117.18 15.07 0 0.13680 -2 0 15 23.42 7.80 0 0.14766 -1 -6 -20 0.29 6.99 0 0.20186 -1 -3 23 12.09 7.38 0 0.19143 -1 -2 -13 44.76 6.83 0 0.16928 -1 -2 21 49.48 7.20 0 0.18384 -1 -1 17 175.37 7.83 0 0.15896 -1 0 -4 464.12 12.68 0 0.12636 -1 0 12 403.00 9.82 0 0.12654 0 -6 -19 36.85 6.84 0 0.20176 0 -5 -18 106.49 6.73 0 0.19675 0 -4 24 558.07 8.20 0 0.20170 0 -3 22 1163.55 7.66 0 0.18826 0 -2 19 8.58 7.01 0 0.17124 0 -1 -8 3597.15 18.51 0 0.13855 0 -1 15 563.38 9.19 0 0.14582 0 0 7 11.74 13.17 0 0.09111 0 0 8 5329.50 25.27 0 0.09638 1 -7 -19 8.47 7.19 0 0.19895 1 -5 -17 31.67 6.60 0 0.19141 1 -4 -15 83.27 6.66 0 0.18401 1 -4 22 536.80 8.43 0 0.18670 1 -3 -13 38.74 6.58 0 0.17273 1 -3 20 342.41 8.11 0 0.17632 1 -2 -10 1542.69 12.61 0 0.15045 1 -2 17 3.88 5.32 0 0.15779 1 -1 -5 1268.01 17.16 0 0.13116 1 -1 12 460.63 10.26 0 0.12380 2 -7 -18 8.22 7.05 0 0.19657 2 -6 -17 20.56 6.81 0 0.19197 2 -5 -16 1307.69 11.89 0 0.17952 2 -5 22 379.83 8.48 0 0.18958 2 -4 -14 848.97 10.90 0 0.16992 2 -4 20 879.06 9.23 0 0.17494 2 -3 17 2.81 7.90 0 0.15573 2 -3 18 1685.13 9.19 0 0.16311 2 -2 14 1606.39 11.95 0 0.13641 2 -1 0 1302.87 24.32 0 0.10147 2 -1 5 1468.89 19.95 0 0.08384 2 -1 6 1116.47 17.31 0 0.08732 2 -1 7 965.00 12.99 0 0.09079 3 -7 -17 139.30 9.70 0 0.18446 3 -5 -14 769.14 9.94 0 0.17433 3 -5 19 -4.97 7.96 0 0.16762 3 -5 20 779.85 7.55 0 0.17359 3 -4 -12 1886.80 15.05 0 0.15948 3 -4 17 0.06 8.05 0 0.15426 3 -4 18 758.48 7.63 0 0.16167 3 -3 -9 141.58 10.35 0 0.14329 3 -3 14 1823.41 12.37 0 0.13525 3 -3 15 40.03 5.96 0 0.14160 3 -2 9 22.97 10.97 0 0.09892 3 -2 10 47.21 7.63 0 0.10546 4 -8 -16 17.29 9.40 0 0.18049 4 -7 -15 13.74 9.27 0 0.17641 4 -6 -14 970.35 13.11 0 0.16791 4 -6 18 83.83 8.87 0 0.16014 4 -6 19 20.32 8.59 0 0.16728 4 -5 -12 494.74 11.51 0 0.15902 4 -5 17 17.32 8.17 0 0.15290 4 -4 14 303.93 9.50 0 0.13328 4 -4 15 6.65 6.13 0 0.13940 4 -3 10 1779.84 15.05 0 0.10354 4 -3 11 2.64 7.15 0 0.10892 5 -8 -14 45.87 11.40 0 0.16622 5 -7 -13 198.29 12.76 0 0.15950 5 -6 15 37.43 9.44 0 0.13758 5 -6 16 30.68 9.28 0 0.14442 5 -5 13 263.99 10.49 0 0.12358 5 -5 14 106.77 7.04 0 0.12994 5 -4 9 229.70 12.99 0 0.09255 5 -4 10 157.73 12.35 0 0.09755 6 -7 13 37.68 10.84 0 0.12556 6 -7 14 273.26 8.42 0 0.13121 6 -6 11 51.05 11.64 0 0.10977 6 -6 12 183.74 11.30 0 0.11528 6 -5 -3 169.07 16.18 0 0.10423 6 -5 7 718.04 15.62 0 0.08597 6 -5 8 1338.38 16.82 0 0.08888 6 -5 9 12.70 9.39 0 0.09046 7 -8 9 18.24 14.52 0 0.09554 7 -8 10 165.17 14.66 0 0.10071 7 -7 -3 78.25 16.44 0 0.10488 7 -7 7 4.44 14.16 0 0.08804 7 -7 8 815.10 16.17 0 0.09058 7 -6 2 118.36 13.35 0 0.08800 7 -6 3 4.31 13.39 0 0.08474 7 -6 3 4.31 13.39 0 0.08474 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 67170 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Pt1 Pt 0.21856(4) 0.25499(5) 0.35511(2) 0.02027(19) Uani 1 1 d . . . . . N20 N 0.1722(8) 0.3182(13) 0.4501(5) 0.024(2) Uani 1 1 d . . . . . N10 N 0.3419(7) 0.4412(12) 0.3982(4) 0.0189(18) Uani 1 1 d . . . . . C25 C 0.0827(11) 0.2518(15) 0.4740(7) 0.031(3) Uani 1 1 d . . . . . H25 H 0.0387 0.1744 0.4498 0.037 Uiso 1 1 calc R U . . . C23 C 0.1224(12) 0.4076(17) 0.5683(7) 0.036(3) Uani 1 1 d . . . . . H23 H 0.1065 0.4348 0.6087 0.044 Uiso 1 1 calc R U . . . C35 C 0.2108(12) 0.1731(15) 0.2601(5) 0.027(3) Uani 1 1 d . . . . . H35 H 0.1793 0.2515 0.2274 0.033 Uiso 1 1 calc R U . . . C11 C 0.3263(9) 0.5061(13) 0.4544(5) 0.021(2) Uani 1 1 d . . . . . C36 C 0.1223(10) 0.0932(14) 0.2926(6) 0.027(3) Uani 1 1 d . . . . . H36 H 0.0435 0.1277 0.2772 0.032 Uiso 1 1 calc R U . . . C12 C 0.3914(9) 0.6382(14) 0.4802(6) 0.023(2) Uani 1 1 d . . . . . H12 H 0.3787 0.6845 0.5185 0.027 Uiso 1 1 calc R U . . . C41 C 0.1106(10) 0.4438(15) 0.3199(6) 0.027(2) Uani 1 1 d . . . . . H41A H 0.1369 0.5408 0.3418 0.041 Uiso 1 1 calc R U . . . H41B H 0.0339 0.4211 0.3270 0.041 Uiso 1 1 calc R U . . . H41C H 0.1114 0.4562 0.2747 0.041 Uiso 1 1 calc R U . . . C33 C 0.3793(11) -0.0045(17) 0.3041(7) 0.034(3) Uani 1 1 d . . . . . H33A H 0.3476 -0.1118 0.3012 0.040 Uiso 1 1 calc R U . . . H33B H 0.4603 -0.0125 0.3012 0.040 Uiso 1 1 calc R U . . . C22 C 0.2111(10) 0.4788(15) 0.5453(6) 0.026(2) Uani 1 1 d . . . . . H22 H 0.2548 0.5576 0.5689 0.031 Uiso 1 1 calc R U . . . C34 C 0.3193(12) 0.0954(18) 0.2474(6) 0.036(3) Uani 1 1 d . . . . . H34A H 0.3717 0.1777 0.2374 0.043 Uiso 1 1 calc R U . . . H34B H 0.3019 0.0267 0.2101 0.043 Uiso 1 1 calc R U . . . C31 C 0.2862(10) 0.0210(16) 0.4041(6) 0.029(3) Uani 1 1 d . . . . . H31 H 0.3112 0.0293 0.4505 0.035 Uiso 1 1 calc R U . . . C24 C 0.0554(11) 0.2942(18) 0.5316(7) 0.036(3) Uani 1 1 d . . . . . H24 H -0.0072 0.2482 0.5465 0.043 Uiso 1 1 calc R U . . . C37 C 0.1333(11) -0.0799(15) 0.3131(6) 0.029(3) Uani 1 1 d . . . . . H37A H 0.1777 -0.1367 0.2853 0.034 Uiso 1 1 calc R U . . . H37B H 0.0576 -0.1278 0.3079 0.034 Uiso 1 1 calc R U . . . C38 C 0.1921(12) -0.0998(16) 0.3841(7) 0.035(3) Uani 1 1 d . . . . . H38A H 0.1345 -0.0892 0.4120 0.042 Uiso 1 1 calc R U . . . H38B H 0.2241 -0.2066 0.3898 0.042 Uiso 1 1 calc R U . . . C13 C 0.4754(10) 0.6983(15) 0.4470(6) 0.027(3) Uani 1 1 d . . . . . H13 H 0.5206 0.7844 0.4634 0.033 Uiso 1 1 calc R U . . . C15 C 0.4225(10) 0.5006(15) 0.3663(6) 0.027(2) Uani 1 1 d . . . . . H15 H 0.4329 0.4542 0.3275 0.033 Uiso 1 1 calc R U . . . C14 C 0.4907(10) 0.6292(16) 0.3897(6) 0.028(3) Uani 1 1 d . . . . . H14 H 0.5462 0.6683 0.3669 0.033 Uiso 1 1 calc R U . . . C21 C 0.2351(9) 0.4303(13) 0.4850(5) 0.021(2) Uani 1 1 d . . . . . C32 C 0.3662(10) 0.0656(14) 0.3676(6) 0.026(2) Uani 1 1 d . . . . . H32 H 0.4381 0.1040 0.3926 0.031 Uiso 1 1 calc R U . . . Sb1 Sb 0.24840(7) 0.58575(10) 0.13293(4) 0.0261(2) Uani 1 1 d . . . . . F1 F 0.1695(9) 0.7638(10) 0.1579(5) 0.050(2) Uani 1 1 d . . . . . F2 F 0.3274(9) 0.4104(12) 0.1067(6) 0.065(3) Uani 1 1 d . . . . . F3 F 0.3114(9) 0.5404(14) 0.2181(5) 0.062(3) Uani 1 1 d . . . . . F4 F 0.1232(7) 0.4573(11) 0.1393(4) 0.045(2) Uani 1 1 d . . . . . F5 F 0.1890(7) 0.6326(11) 0.0468(4) 0.0413(19) Uani 1 1 d . . . . . F6 F 0.3736(7) 0.7195(11) 0.1257(5) 0.045(2) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0182(3) 0.0244(3) 0.0173(3) 0.00134(15) -0.00009(17) -0.00250(15) N20 0.018(4) 0.033(5) 0.021(5) -0.002(4) 0.007(4) -0.003(4) N10 0.012(4) 0.031(5) 0.015(4) 0.001(4) 0.006(3) -0.005(4) C25 0.022(6) 0.035(7) 0.034(7) 0.001(5) 0.002(5) -0.011(5) C23 0.039(7) 0.039(7) 0.034(7) -0.004(6) 0.014(6) -0.002(6) C35 0.046(7) 0.032(6) 0.005(4) -0.006(4) 0.009(5) -0.004(5) C11 0.020(5) 0.021(5) 0.021(5) -0.004(4) 0.002(4) 0.001(4) C36 0.028(6) 0.023(5) 0.024(6) -0.001(5) -0.012(5) -0.014(5) C12 0.019(5) 0.024(5) 0.026(6) 0.001(4) 0.006(4) -0.001(4) C41 0.021(5) 0.032(6) 0.027(6) 0.001(5) 0.001(5) 0.007(5) C33 0.027(6) 0.039(7) 0.041(7) -0.012(6) 0.022(6) 0.000(5) C22 0.025(5) 0.035(6) 0.017(5) 0.001(5) 0.007(4) -0.002(5) C34 0.044(7) 0.042(7) 0.027(6) -0.019(6) 0.021(6) 0.002(6) C31 0.026(6) 0.034(6) 0.024(6) 0.006(5) -0.008(5) 0.004(5) C24 0.025(6) 0.048(8) 0.037(7) 0.015(6) 0.012(6) -0.009(6) C37 0.029(6) 0.027(6) 0.028(6) -0.005(5) -0.001(5) -0.002(5) C38 0.034(7) 0.032(7) 0.037(7) -0.001(6) 0.002(6) 0.002(5) C13 0.022(5) 0.027(6) 0.035(7) 0.004(5) 0.009(5) -0.006(5) C15 0.027(6) 0.032(6) 0.024(6) 0.004(5) 0.008(5) -0.003(5) C14 0.021(5) 0.037(7) 0.025(6) 0.005(5) 0.003(5) -0.009(5) C21 0.020(5) 0.024(5) 0.020(5) -0.003(4) 0.002(4) 0.002(4) C32 0.025(5) 0.027(6) 0.026(6) -0.012(5) 0.008(5) 0.001(5) Sb1 0.0216(4) 0.0317(4) 0.0252(4) 0.0059(3) 0.0048(3) 0.0037(3) F1 0.057(6) 0.039(5) 0.054(6) -0.015(4) 0.015(5) 0.004(4) F2 0.060(6) 0.047(5) 0.091(8) 0.002(6) 0.022(6) 0.021(5) F3 0.056(6) 0.089(8) 0.037(5) 0.026(5) -0.008(4) -0.007(6) F4 0.038(4) 0.045(5) 0.051(5) 0.003(4) 0.008(4) -0.011(4) F5 0.043(4) 0.053(5) 0.027(4) 0.005(4) 0.002(4) 0.005(4) F6 0.030(4) 0.053(5) 0.050(5) 0.020(4) -0.003(4) -0.008(4) 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' F F 0.0171 0.0103 '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' Sb Sb -0.5866 1.5461 '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 C41 Pt1 C36 91.4(5) . . C41 Pt1 C35 88.5(5) . . C36 Pt1 C35 41.7(5) . . C41 Pt1 N20 85.3(4) . . C36 Pt1 N20 122.3(4) . . C35 Pt1 N20 162.8(4) . . C41 Pt1 N10 86.6(4) . . C36 Pt1 N10 164.6(4) . . C35 Pt1 N10 122.9(4) . . N20 Pt1 N10 72.8(3) . . C41 Pt1 C31 162.3(5) . . C36 Pt1 C31 81.3(4) . . C35 Pt1 C31 96.4(5) . . N20 Pt1 C31 85.1(4) . . N10 Pt1 C31 104.7(4) . . C41 Pt1 C32 162.4(5) . . C36 Pt1 C32 87.4(5) . . C35 Pt1 C32 78.9(5) . . N20 Pt1 C32 110.1(4) . . N10 Pt1 C32 89.9(4) . . C31 Pt1 C32 34.1(4) . . C21 N20 C25 118.7(11) . . C21 N20 Pt1 117.8(8) . . C25 N20 Pt1 123.6(8) . . C11 N10 C15 119.9(10) . . C11 N10 Pt1 118.1(7) . . C15 N10 Pt1 121.6(8) . . C24 C25 N20 122.3(12) . . C24 C25 H25 118.8 . . N20 C25 H25 118.8 . . C22 C23 C24 120.3(13) . . C22 C23 H23 119.8 . . C24 C23 H23 119.8 . . C36 C35 C34 124.5(12) . . C36 C35 Pt1 68.7(6) . . C34 C35 Pt1 113.6(8) . . C36 C35 H35 113.9 . . C34 C35 H35 113.9 . . Pt1 C35 H35 113.9 . . N10 C11 C12 121.1(11) . . N10 C11 C21 114.9(9) . . C12 C11 C21 123.9(10) . . C35 C36 C37 121.6(12) . . C35 C36 Pt1 69.5(6) . . C37 C36 Pt1 115.2(7) . . C35 C36 H36 114.3 . . C37 C36 H36 114.3 . . Pt1 C36 H36 114.3 . . C13 C12 C11 118.6(11) . . C13 C12 H12 120.7 . . C11 C12 H12 120.7 . . Pt1 C41 H41A 109.5 . . Pt1 C41 H41B 109.5 . . H41A C41 H41B 109.5 . . Pt1 C41 H41C 109.5 . . H41A C41 H41C 109.5 . . H41B C41 H41C 109.5 . . C32 C33 C34 112.6(11) . . C32 C33 H33A 109.1 . . C34 C33 H33A 109.1 . . C32 C33 H33B 109.1 . . C34 C33 H33B 109.1 . . H33A C33 H33B 107.8 . . C23 C22 C21 118.2(12) . . C23 C22 H22 120.9 . . C21 C22 H22 120.9 . . C35 C34 C33 113.6(11) . . C35 C34 H34A 108.9 . . C33 C34 H34A 108.9 . . C35 C34 H34B 108.9 . . C33 C34 H34B 108.9 . . H34A C34 H34B 107.7 . . C32 C31 C38 124.9(12) . . C32 C31 Pt1 74.7(7) . . C38 C31 Pt1 104.8(7) . . C32 C31 H31 114.7 . . C38 C31 H31 114.7 . . Pt1 C31 H31 114.7 . . C25 C24 C23 118.9(12) . . C25 C24 H24 120.6 . . C23 C24 H24 120.6 . . C36 C37 C38 112.5(10) . . C36 C37 H37A 109.1 . . C38 C37 H37A 109.1 . . C36 C37 H37B 109.1 . . C38 C37 H37B 109.1 . . H37A C37 H37B 107.8 . . C31 C38 C37 113.2(11) . . C31 C38 H38A 108.9 . . C37 C38 H38A 108.9 . . C31 C38 H38B 108.9 . . C37 C38 H38B 108.9 . . H38A C38 H38B 107.8 . . C14 C13 C12 119.4(11) . . C14 C13 H13 120.3 . . C12 C13 H13 120.3 . . N10 C15 C14 121.7(12) . . N10 C15 H15 119.1 . . C14 C15 H15 119.1 . . C13 C14 C15 119.2(11) . . C13 C14 H14 120.4 . . C15 C14 H14 120.4 . . N20 C21 C22 121.6(11) . . N20 C21 C11 116.0(10) . . C22 C21 C11 122.3(10) . . C31 C32 C33 125.4(11) . . C31 C32 Pt1 71.2(7) . . C33 C32 Pt1 110.2(8) . . C31 C32 H32 114.0 . . C33 C32 H32 114.0 . . Pt1 C32 H32 114.0 . . F4 Sb1 F2 90.5(5) . . F4 Sb1 F3 90.8(4) . . F2 Sb1 F3 89.0(5) . . F4 Sb1 F1 90.1(4) . . F2 Sb1 F1 179.0(5) . . F3 Sb1 F1 91.8(5) . . F4 Sb1 F6 178.9(4) . . F2 Sb1 F6 90.4(5) . . F3 Sb1 F6 90.0(4) . . F1 Sb1 F6 89.0(5) . . F4 Sb1 F5 90.6(4) . . F2 Sb1 F5 90.3(5) . . F3 Sb1 F5 178.5(4) . . F1 Sb1 F5 88.8(4) . . F6 Sb1 F5 88.7(4) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 C41 2.090(11) . Pt1 C36 2.093(10) . Pt1 C35 2.105(10) . Pt1 N20 2.222(10) . Pt1 N10 2.225(9) . Pt1 C31 2.295(12) . Pt1 C32 2.339(12) . N20 C21 1.341(14) . N20 C25 1.357(16) . N10 C11 1.341(14) . N10 C15 1.345(15) . C25 C24 1.35(2) . C25 H25 0.9300 . C23 C22 1.359(18) . C23 C24 1.39(2) . C23 H23 0.9300 . C35 C36 1.495(18) . C35 C34 1.498(18) . C35 H35 0.9800 . C11 C12 1.405(15) . C11 C21 1.482(16) . C36 C37 1.509(17) . C36 H36 0.9800 . C12 C13 1.393(17) . C12 H12 0.9300 . C41 H41A 0.9600 . C41 H41B 0.9600 . C41 H41C 0.9600 . C33 C32 1.491(17) . C33 C34 1.54(2) . C33 H33A 0.9700 . C33 H33B 0.9700 . C22 C21 1.406(16) . C22 H22 0.9300 . C34 H34A 0.9700 . C34 H34B 0.9700 . C31 C32 1.360(18) . C31 C38 1.511(18) . C31 H31 0.9800 . C24 H24 0.9300 . C37 C38 1.556(17) . C37 H37A 0.9700 . C37 H37B 0.9700 . C38 H38A 0.9700 . C38 H38B 0.9700 . C13 C14 1.377(18) . C13 H13 0.9300 . C15 C14 1.386(17) . C15 H15 0.9300 . C14 H14 0.9300 . C32 H32 0.9800 . Sb1 F4 1.848(8) . Sb1 F2 1.867(10) . Sb1 F3 1.871(9) . Sb1 F1 1.874(9) . Sb1 F6 1.878(8) . Sb1 F5 1.882(8) . 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C21 N20 C25 C24 -0.3(19) . . . . Pt1 N20 C25 C24 -179.0(10) . . . . C15 N10 C11 C12 1.4(16) . . . . Pt1 N10 C11 C12 -171.6(8) . . . . C15 N10 C11 C21 -179.9(10) . . . . Pt1 N10 C11 C21 7.0(12) . . . . C34 C35 C36 C37 -3.0(16) . . . . Pt1 C35 C36 C37 -107.7(10) . . . . C34 C35 C36 Pt1 104.7(11) . . . . N10 C11 C12 C13 -1.8(17) . . . . C21 C11 C12 C13 179.6(11) . . . . C24 C23 C22 C21 -2(2) . . . . C36 C35 C34 C33 -42.5(16) . . . . Pt1 C35 C34 C33 37.2(14) . . . . C32 C33 C34 C35 -34.6(16) . . . . N20 C25 C24 C23 -1(2) . . . . C22 C23 C24 C25 3(2) . . . . C35 C36 C37 C38 93.7(14) . . . . Pt1 C36 C37 C38 13.1(15) . . . . C32 C31 C38 C37 -42.9(17) . . . . Pt1 C31 C38 C37 38.6(13) . . . . C36 C37 C38 C31 -36.3(16) . . . . C11 C12 C13 C14 1.2(17) . . . . C11 N10 C15 C14 -0.4(17) . . . . Pt1 N10 C15 C14 172.4(9) . . . . C12 C13 C14 C15 -0.3(18) . . . . N10 C15 C14 C13 -0.2(19) . . . . C25 N20 C21 C22 0.6(17) . . . . Pt1 N20 C21 C22 179.3(8) . . . . C25 N20 C21 C11 -175.9(10) . . . . Pt1 N20 C21 C11 2.9(13) . . . . C23 C22 C21 N20 0.7(18) . . . . C23 C22 C21 C11 177.0(11) . . . . N10 C11 C21 N20 -6.5(15) . . . . C12 C11 C21 N20 172.1(10) . . . . N10 C11 C21 C22 177.1(10) . . . . C12 C11 C21 C22 -4.3(17) . . . . C38 C31 C32 C33 -4(2) . . . . Pt1 C31 C32 C33 -101.9(13) . . . . C38 C31 C32 Pt1 97.6(11) . . . . C34 C33 C32 C31 96.8(16) . . . . C34 C33 C32 Pt1 16.0(13) . . . .