#------------------------------------------------------------------------------ #$Date: 2015-09-06 03:59:57 +0300 (Sun, 06 Sep 2015) $ #$Revision: 154763 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/88/1518837.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_1518837 loop_ _publ_author_name 'Xu, Long' 'Solowey, Douglas P.' 'Vicic, David A.' _publ_section_title ; Stepwise Conversion of a Platinum Dimethyl Complex to a Perfluorometallacyclobutane Derivative ; _journal_issue 14 _journal_name_full Organometallics _journal_page_first 3474 _journal_paper_doi 10.1021/acs.organomet.5b00045 _journal_volume 34 _journal_year 2015 _chemical_formula_sum 'C13 H10 F6 N2 Pt' _chemical_formula_weight 503.32 _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' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/6 _cell_angle_alpha 90 _cell_angle_beta 121.743(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.6565(19) _cell_length_b 8.8261(9) _cell_length_c 10.6223(11) _cell_measurement_temperature 140(2) _cell_volume 1407.7(3) _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _diffrn_ambient_temperature 140(2) _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.974 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0484 _diffrn_reflns_av_unetI/netI 0.0345 _diffrn_reflns_laue_measured_fraction_full 0.986 _diffrn_reflns_laue_measured_fraction_max 0.974 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 8367 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.974 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.388 _diffrn_reflns_theta_min 3.852 _exptl_absorpt_coefficient_mu 10.031 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details Bruker _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.375 _exptl_crystal_description platelet _exptl_crystal_F_000 936 _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.010 _exptl_crystal_size_min 0.010 _exptl_transmission_factor_max 0.7455 _exptl_transmission_factor_min 0.5346 _refine_diff_density_max 4.504 _refine_diff_density_min -4.079 _refine_diff_density_rms 0.398 _refine_ls_extinction_coef 0.0024(3) _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 1.103 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 102 _refine_ls_number_reflns 1559 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.103 _refine_ls_R_factor_all 0.0853 _refine_ls_R_factor_gt 0.0773 _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^)+(0.0323P)^2^+167.7115P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1623 _refine_ls_wR_factor_ref 0.1691 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1434 _reflns_number_total 1559 _reflns_threshold_expression 'I > 2\s(I)' _[local]_cod_data_source_file om5b00045_si_001.cif _[local]_cod_data_source_block Compound12 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas Adding full bibliography for 1518835--1518839.cif. ; _cod_database_code 1518837 _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 0.634 _shelx_estimated_absorpt_t_max 0.906 _shelxl_version_number 2014/6 _shelx_res_file ; TITL Compound12.res in C2/c REM Old TITL yyy in Cc REM SHELXT solution in C2/c REM R1 0.112, Rweak 0.021, Alpha 0.017, Orientation as input REM Formula found by SHELXT: C11 N2 F8 Pt CELL 0.71073 17.6565 8.8261 10.6223 90.000 121.743 90.000 ZERR 4.000 0.0019 0.0009 0.0011 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H N F PT UNIT 52 40 8 24 4 TEMP -133.140 SIZE 0.010 0.010 0.050 L.S. 10 BOND $H ACTA LIST 6 FMAP 2 PLAN 5 WGHT 0.032300 167.711502 EXTI 0.002418 FVAR 0.22479 PT1 5 0.500000 0.365862 0.750000 10.50000 0.02940 0.02821 = 0.03995 0.00000 0.01661 0.00000 N1 3 0.589066 0.532769 0.762416 11.00000 0.03034 0.02385 = 0.03344 0.00451 0.01187 -0.00037 F1 4 0.418502 0.158545 0.857860 11.00000 0.05638 0.04573 = 0.05237 0.00100 0.03934 -0.00713 F2 4 0.349393 0.155778 0.618483 11.00000 0.02873 0.03546 = 0.05645 0.00022 0.01031 0.00052 F3 4 0.465608 -0.024525 0.630562 11.00000 0.04449 0.03857 = 0.03942 -0.01137 0.01744 -0.00501 C1 1 0.431335 0.184467 0.743309 11.00000 0.02665 0.03339 = 0.02979 0.00562 0.01199 0.00453 C2 1 0.500000 0.061602 0.750000 10.50000 0.03564 0.01728 = 0.02530 0.00000 0.01865 0.00000 C3 1 0.564138 0.647546 0.670005 11.00000 0.02899 0.03849 = 0.03274 0.00834 0.01160 0.00181 AFIX 43 H3A 2 0.502485 0.658466 0.598176 11.00000 -1.20000 AFIX 0 C4 1 0.621902 0.752691 0.671053 11.00000 0.04602 0.03806 = 0.05024 0.01034 0.02406 0.00196 AFIX 43 H4A 2 0.600486 0.835756 0.604174 11.00000 -1.20000 AFIX 0 C5 1 0.711302 0.734503 0.771238 11.00000 0.03597 0.03302 = 0.06755 0.00379 0.03531 -0.00207 AFIX 43 H5A 2 0.753209 0.802267 0.771567 11.00000 -1.20000 AFIX 0 C6 1 0.739015 0.619638 0.869062 11.00000 0.03213 0.03930 = 0.05697 0.00865 0.02212 0.00341 AFIX 43 H6A 2 0.800471 0.608021 0.941739 11.00000 -1.20000 AFIX 0 C7 1 0.676884 0.518147 0.862777 11.00000 0.02941 0.02536 = 0.04855 0.00469 0.01465 -0.00556 AFIX 43 H7A 2 0.696840 0.436315 0.931017 11.00000 -1.20000 AFIX 0 HKLF 4 REM Compound12.res in C2/c REM R1 = 0.0773 for 1434 Fo > 4sig(Fo) and 0.0853 for all 1559 data REM 102 parameters refined using 0 restraints END WGHT 0.0289 169.1376 REM Highest difference peak 4.504, deepest hole -4.079, 1-sigma level 0.398 Q1 1 0.5000 -0.0930 0.7500 10.50000 0.05 4.50 Q2 1 0.5599 0.3730 0.9009 11.00000 0.05 2.67 Q3 1 0.4507 0.3970 0.8134 11.00000 0.05 2.40 Q4 1 0.4592 0.3052 0.8142 11.00000 0.05 2.18 Q5 1 0.5366 0.2608 0.8604 11.00000 0.05 2.11 ; _shelx_res_checksum 53586 _shelx_hkl_file ; 4 0 0 2129.69 124.69 4 0 0 2332.57 124.89 -4 0 0 2279.57 123.59 -4 0 0 2385.76 123.79 -4 0 0 2147.49 124.39 -4 0 0 2312.07 125.39 4 0 0 2302.77 123.79 6 0 0 1378.26 75.89 6 0 0 1244.38 75.59 -6 0 0 1433.16 76.59 6 0 0 1319.97 74.49 6 0 0 1431.26 74.79 -6 0 0 1209.38 75.19 -6 0 0 1412.46 74.69 -6 0 0 1373.56 74.59 -8 0 0 1246.38 71.09 -8 0 0 1210.68 68.39 -8 0 0 1219.98 68.59 8 0 0 1259.17 70.49 -8 0 0 1254.97 68.49 8 0 0 1171.68 68.19 8 0 0 1252.57 68.69 10 0 0 1262.27 66.39 10 0 0 1091.29 63.79 -10 0 0 1010.20 61.59 -10 0 0 1083.69 64.19 -10 0 0 1057.69 63.89 -12 0 0 1451.35 81.49 -12 0 0 1364.86 84.49 12 0 0 1524.95 81.89 12 0 0 1483.85 84.09 -14 0 0 941.51 61.79 14 0 0 1106.19 59.59 -14 0 0 1033.80 59.09 14 0 0 1052.49 61.89 -16 0 0 409.06 31.40 16 0 0 466.25 32.50 -16 0 0 480.05 29.00 -18 0 0 237.98 24.80 18 0 0 165.58 27.50 3 -1 0 512.15 28.90 -3 -1 0 459.95 28.60 -3 -1 0 512.75 28.90 3 -1 0 482.75 30.00 3 -1 0 492.45 28.40 3 -1 0 543.65 28.50 3 -1 0 521.25 29.90 -3 1 0 551.24 28.90 3 1 0 480.05 29.60 3 1 0 470.55 30.60 -3 1 0 503.15 28.30 -3 1 0 566.34 30.00 -3 1 0 450.55 29.60 3 1 0 473.95 28.80 5 -1 0 901.71 51.79 -5 -1 0 940.61 52.69 -5 -1 0 1042.60 54.49 -5 -1 0 900.21 52.09 -5 -1 0 838.92 52.19 5 -1 0 927.61 52.59 5 -1 0 956.30 51.79 5 -1 0 953.80 51.79 5 -1 0 920.91 52.99 -5 1 0 874.71 52.59 -5 1 0 951.70 52.99 5 1 0 887.31 51.99 5 1 0 943.81 52.19 -5 1 0 968.80 51.89 -5 1 0 906.31 51.79 -5 1 0 1006.70 52.39 5 1 0 965.40 53.29 -7 -1 0 414.06 24.60 -7 -1 0 411.16 24.80 7 -1 0 418.46 26.40 7 -1 0 442.26 24.60 -7 -1 0 471.55 29.00 -7 1 0 392.86 24.40 7 1 0 401.76 24.80 7 1 0 400.26 24.70 7 1 0 432.06 26.70 -7 1 0 439.36 24.70 -7 1 0 423.06 24.80 -7 1 0 418.46 27.60 -9 -1 0 822.02 49.10 -9 -1 0 890.11 50.99 -9 -1 0 814.92 48.00 9 -1 0 843.32 49.80 9 1 0 795.32 48.00 9 1 0 861.61 49.80 -9 1 0 830.82 47.80 -9 1 0 913.31 48.30 -9 1 0 890.31 50.29 9 1 0 806.12 48.80 -11 -1 0 827.42 46.90 -11 -1 0 733.73 46.70 -11 -1 0 791.82 49.80 11 -1 0 852.81 48.90 11 1 0 834.42 46.90 11 1 0 868.91 49.30 11 1 0 772.62 47.20 -11 1 0 866.91 47.40 -11 1 0 812.32 46.80 -11 1 0 839.72 49.40 13 -1 0 404.56 26.90 -13 -1 0 393.76 26.70 -13 -1 0 385.36 24.40 -13 -1 0 382.86 24.50 -13 1 0 394.06 24.90 13 1 0 412.06 24.70 -13 1 0 420.36 27.00 13 1 0 382.36 27.10 -15 -1 0 200.58 16.40 -15 -1 0 177.88 18.80 15 -1 0 187.58 20.80 15 1 0 207.08 20.70 15 1 0 224.58 16.90 -15 1 0 246.28 20.00 -15 1 0 235.78 17.60 17 -1 0 167.98 24.20 -17 -1 0 179.78 21.50 17 1 0 205.68 22.30 17 1 0 191.68 24.30 -17 1 0 239.68 23.30 19 -1 0 30.50 15.70 -19 -1 0 45.40 15.70 19 1 0 7.80 17.10 0 -2 0 117.49 9.10 0 -2 0 108.69 8.50 0 -2 0 108.09 15.40 0 2 0 97.69 8.10 0 2 0 127.09 8.90 -2 -2 0 71.89 17.90 -2 2 0 79.99 6.70 2 2 0 98.99 6.90 -2 2 0 85.99 7.40 -2 2 0 83.49 11.20 4 -2 0 102.59 7.30 4 -2 0 124.39 8.10 -4 -2 0 119.39 8.70 -4 2 0 115.99 7.70 -4 2 0 121.19 8.20 4 2 0 113.29 8.20 4 2 0 93.39 7.50 -4 2 0 94.39 7.90 4 2 0 103.19 8.00 6 -2 0 18.70 5.20 -6 -2 0 21.50 5.40 -6 -2 0 21.80 5.00 -6 2 0 23.60 4.80 6 2 0 23.90 4.40 8 -2 0 53.79 5.80 8 -2 0 58.49 6.20 -8 -2 0 46.80 7.20 8 -2 0 57.59 7.70 -8 2 0 52.59 6.70 8 2 0 47.60 7.10 8 2 0 51.19 8.00 -8 2 0 40.30 6.80 -10 -2 0 3.90 4.80 10 -2 0 3.70 5.60 -10 -2 0 7.00 4.80 -10 -2 0 1.10 3.60 10 2 0 -6.00 5.80 -10 2 0 -0.70 3.70 -10 2 0 10.00 3.90 10 2 0 6.40 3.00 -10 2 0 4.50 4.40 -12 -2 0 6.00 6.30 -12 -2 0 10.60 4.10 -12 2 0 2.60 4.30 -12 2 0 3.60 5.60 12 2 0 0.80 7.40 -14 -2 0 92.09 11.90 -14 2 0 70.69 12.90 14 2 0 73.99 16.70 14 2 0 103.49 11.10 -16 -2 0 7.30 11.30 16 -2 0 5.20 10.80 -18 -2 0 21.00 14.10 1 -3 0 1163.78 60.39 1 -3 0 1025.20 61.19 1 -3 0 1112.19 61.99 1 -3 0 1081.89 61.19 -1 -3 0 1097.59 60.89 -1 -3 0 1048.90 61.39 -1 -3 0 1129.39 63.79 1 3 0 996.20 61.79 1 3 0 1016.60 61.39 1 3 0 1194.38 60.79 -1 3 0 1128.49 60.49 -1 3 0 998.20 61.19 -1 3 0 1055.89 61.59 -3 -3 0 4509.65 233.48 -3 -3 0 3865.91 232.48 -3 -3 0 4279.37 234.08 3 -3 0 4341.07 231.88 3 -3 0 4409.46 233.18 3 -3 0 3968.10 232.28 3 -3 0 4312.57 231.88 -3 3 0 4317.27 232.78 3 3 0 3890.11 233.28 -3 3 0 4275.37 231.88 3 3 0 4400.76 232.78 -3 3 0 4587.84 232.28 -3 3 0 4233.08 232.58 3 3 0 4244.88 233.18 5 -3 0 2766.72 156.98 5 -3 0 2843.42 157.18 -5 -3 0 3207.98 162.78 -5 -3 0 2666.93 156.48 5 -3 0 2986.40 157.48 -5 -3 0 2947.01 158.88 5 -3 0 2977.80 157.58 5 3 0 2686.83 157.98 -5 3 0 3030.10 157.28 -5 3 0 2795.52 156.88 -5 3 0 2825.12 157.18 5 3 0 2838.52 157.18 -5 3 0 2980.40 157.78 5 3 0 2533.15 159.38 -7 -3 0 1327.27 69.19 7 -3 0 1143.59 66.29 -7 -3 0 1182.88 66.79 7 -3 0 1262.17 67.09 -7 -3 0 1028.90 65.79 -7 -3 0 1051.39 65.49 7 -3 0 1145.39 65.59 7 -3 0 1153.58 65.59 -7 3 0 1245.18 66.49 -7 3 0 1185.18 65.59 7 3 0 1051.19 66.49 -7 3 0 1224.18 66.69 7 3 0 1166.08 66.59 7 3 0 1210.68 66.59 -9 -3 0 1248.98 70.49 -9 -3 0 1193.48 67.59 9 -3 0 1117.89 66.69 9 -3 0 1192.48 66.79 9 -3 0 1258.17 68.69 9 -3 0 1264.97 67.29 9 3 0 1196.68 67.49 -9 3 0 1233.38 68.39 -9 3 0 1094.19 66.59 9 3 0 1051.89 67.59 -9 3 0 1229.28 67.19 9 3 0 1170.18 68.19 -11 -3 0 337.67 21.40 11 -3 0 327.87 20.60 -11 -3 0 285.77 22.70 11 -3 0 300.07 22.00 11 3 0 321.37 22.80 11 3 0 317.57 20.40 -11 3 0 346.27 20.90 -11 3 0 297.77 22.20 -13 -3 0 207.28 16.70 -13 -3 0 173.48 18.20 13 -3 0 185.18 18.40 13 3 0 204.38 19.90 -13 3 0 231.78 17.00 -13 3 0 251.77 19.90 13 3 0 217.48 15.90 -15 -3 0 324.47 22.00 15 -3 0 288.27 24.60 15 3 0 310.37 21.40 15 3 0 311.57 26.90 -15 3 0 305.27 22.80 17 -3 0 246.48 25.60 17 3 0 250.07 21.10 17 3 0 240.88 28.90 0 -4 0 2399.06 130.19 0 -4 0 2537.65 130.99 0 -4 0 2480.35 133.99 0 -4 0 2196.58 131.29 0 4 0 2263.07 131.79 0 4 0 2305.77 132.29 -2 -4 0 2101.59 109.99 -2 -4 0 1887.81 110.19 -2 -4 0 2024.10 112.79 2 -4 0 2045.00 108.79 -2 -4 0 1950.30 109.19 2 -4 0 2072.29 111.49 2 -4 0 1737.23 109.79 -2 4 0 2203.88 109.19 2 4 0 2111.59 109.39 -2 4 0 1999.90 111.29 -2 4 0 1755.72 109.99 2 4 0 1685.63 109.99 2 4 0 1998.50 111.09 4 -4 0 1887.51 99.59 -4 -4 0 1972.00 100.59 4 -4 0 1767.22 97.69 4 -4 0 1587.34 98.19 4 -4 0 1698.73 97.39 -4 -4 0 1769.82 100.69 4 4 0 1722.73 99.19 -4 4 0 1709.83 98.69 -4 4 0 1841.32 97.79 -4 4 0 1697.13 98.49 -4 4 0 1731.63 97.89 4 4 0 1729.83 98.59 -6 -4 0 1158.98 66.39 6 -4 0 1215.08 65.59 6 -4 0 1164.08 64.99 -6 -4 0 1066.69 63.99 -6 -4 0 1261.97 67.49 6 -4 0 1041.90 64.59 6 -4 0 1175.18 65.09 6 4 0 1104.59 65.29 -6 4 0 1138.29 65.19 -6 4 0 1108.69 65.19 -6 4 0 1063.69 64.59 -6 4 0 1206.28 65.09 -8 -4 0 1308.57 76.49 8 -4 0 1320.07 74.09 8 -4 0 1323.57 74.39 8 -4 0 1240.58 73.49 -8 -4 0 1305.47 74.89 8 4 0 1279.67 74.19 -8 4 0 1354.46 74.39 -8 4 0 1256.47 73.39 8 4 0 1354.76 74.79 -8 4 0 1290.27 73.99 10 -4 0 558.34 34.60 -10 -4 0 595.54 38.00 -10 -4 0 577.94 36.00 10 -4 0 592.54 35.10 10 -4 0 573.24 36.10 -10 4 0 539.15 35.10 10 4 0 590.64 35.20 10 4 0 590.94 36.10 -10 4 0 601.14 35.40 -10 4 0 597.24 35.80 -12 -4 0 1014.00 65.79 12 -4 0 1121.49 64.29 -12 -4 0 1092.59 63.29 12 4 0 1106.19 64.69 -12 4 0 1101.39 62.89 -12 4 0 1062.89 63.79 12 4 0 1094.29 62.89 -14 -4 0 852.51 50.29 14 -4 0 830.12 51.09 -14 4 0 798.32 51.19 14 4 0 852.71 54.89 -14 4 0 828.92 49.70 14 4 0 821.62 49.10 -16 -4 0 434.36 28.40 16 -4 0 371.36 31.20 -16 4 0 432.46 32.30 16 4 0 382.96 33.80 16 4 0 392.86 28.00 18 -4 0 173.58 27.30 18 4 0 178.98 31.70 -1 -5 0 834.42 49.50 1 -5 0 817.12 48.90 1 -5 0 761.42 45.10 -1 -5 0 720.93 45.30 -1 -5 0 837.02 46.30 1 -5 0 816.72 45.90 1 5 0 732.33 46.90 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9.60 21 -3 -9 22.80 14.60 -21 3 9 22.10 12.10 19 -3 -9 68.89 9.30 -19 -3 9 50.49 11.80 -19 3 9 89.59 20.70 19 3 -9 70.29 13.60 -17 -3 9 38.60 8.10 17 -3 -9 30.90 7.20 17 -3 -9 66.49 16.00 -17 3 9 49.99 9.50 17 3 -9 39.70 11.20 15 -3 -9 204.98 17.50 15 -3 -9 147.69 18.00 -15 -3 9 205.18 21.00 15 3 -9 194.28 21.80 15 3 -9 210.68 17.40 -15 3 9 161.78 19.50 13 -3 -9 103.89 14.50 -13 -3 9 84.59 16.40 -13 -3 9 119.69 15.90 13 -3 -9 116.49 14.20 13 3 -9 105.09 18.60 13 3 -9 143.99 15.10 -13 3 9 121.79 24.80 -11 -3 9 297.87 20.50 -11 -3 9 286.87 22.40 11 -3 -9 315.87 19.80 11 -3 -9 267.37 24.30 11 3 -9 299.67 21.70 -11 3 9 297.27 19.50 -11 3 9 269.97 22.30 -9 -3 9 215.88 22.20 -9 -3 9 258.97 20.10 9 -3 -9 252.77 20.90 9 -3 -9 257.17 20.10 9 3 -9 294.57 19.60 -9 3 9 254.07 18.20 -9 3 9 264.27 20.40 -7 -3 9 179.78 20.90 7 -3 -9 233.48 18.40 -7 -3 9 215.78 18.10 7 -3 -9 227.38 19.00 7 3 -9 233.28 17.70 -7 3 9 226.38 19.20 -7 3 9 213.28 16.90 -5 -3 9 126.79 19.50 5 -3 -9 132.79 15.10 5 -3 -9 123.69 16.90 -5 -3 9 145.29 14.70 5 3 -9 120.89 15.10 -5 3 9 145.49 13.90 3 -3 -9 107.49 16.20 3 -3 -9 141.99 14.90 -3 3 9 138.59 14.30 1 -3 -9 69.79 11.20 -1 3 9 97.19 13.50 1 3 -9 78.29 15.10 -1 -3 -9 18.80 10.20 1 -3 9 44.60 13.50 -1 3 -9 20.90 7.00 -3 -3 -9 28.20 7.20 3 3 9 29.40 7.20 -3 3 -9 15.30 8.50 -5 -3 -9 27.90 8.90 5 -3 9 34.90 17.50 5 3 9 32.10 8.30 -5 3 -9 16.70 9.50 20 -4 -9 -0.30 10.20 -20 -4 9 4.00 13.40 -20 -4 9 34.80 16.20 -20 4 9 11.60 12.10 20 4 -9 -10.50 14.80 18 -4 -9 4.00 8.70 -18 -4 9 4.00 11.20 18 4 -9 -2.40 12.40 -18 4 9 3.70 10.80 -16 -4 9 20.20 10.80 16 -4 -9 0.60 7.50 -16 -4 9 12.10 8.00 -16 4 9 1.50 9.30 16 4 -9 -6.60 12.20 -14 -4 9 15.10 9.00 -14 -4 9 8.10 7.40 14 -4 -9 -1.50 6.70 14 4 -9 8.60 7.00 -14 4 9 16.60 8.60 14 4 -9 12.50 10.60 -12 -4 9 98.39 16.70 12 4 -9 70.69 15.90 -12 4 9 77.89 11.90 10 -4 -9 28.20 7.10 10 4 -9 34.50 6.60 8 -4 -9 25.00 7.50 8 -4 -9 30.20 6.60 -8 4 9 22.70 5.20 -8 4 9 11.70 7.80 8 4 -9 13.10 6.50 6 -4 -9 30.80 6.60 -6 -4 9 28.20 11.80 6 -4 -9 20.30 8.80 -6 4 9 27.10 5.50 6 4 -9 23.10 6.50 -4 -4 9 21.80 6.00 -4 -4 9 19.90 11.20 4 -4 -9 17.30 6.50 -4 4 9 12.80 5.50 -2 -4 9 10.20 11.70 2 -4 -9 -9.60 7.10 -2 4 9 2.00 6.00 0 -4 9 -1.10 12.60 0 4 9 4.80 6.80 2 -4 9 4.60 14.70 2 4 9 1.00 7.00 4 -4 9 0.10 16.70 4 4 9 4.40 8.60 19 -5 -9 5.50 11.20 -19 -5 9 21.40 13.50 19 5 -9 9.70 14.90 -19 5 9 18.90 11.40 17 -5 -9 22.10 9.60 -17 -5 9 27.40 9.80 -17 5 9 32.60 10.50 17 5 -9 20.10 13.30 15 -5 -9 169.68 21.80 -15 -5 9 205.28 24.20 15 5 -9 183.88 25.40 -15 5 9 180.98 20.50 13 -5 -9 249.78 23.40 -13 -5 9 291.17 26.30 -13 5 9 231.78 23.10 13 5 -9 270.87 25.90 11 -5 -9 396.96 30.50 -11 -5 9 424.46 30.40 11 -5 -9 420.56 30.60 -11 5 9 386.66 29.80 11 5 -9 428.16 30.00 -11 5 9 470.65 27.80 -9 -5 9 198.58 22.40 9 -5 -9 201.58 19.90 9 -5 -9 209.28 20.60 -9 5 9 204.58 19.90 9 5 -9 190.68 20.70 7 -5 -9 163.98 19.20 7 -5 -9 182.58 19.00 -7 5 9 195.68 17.90 -5 -5 9 144.29 21.70 5 -5 -9 97.09 17.90 5 5 -9 104.09 17.70 3 -5 -9 282.97 23.20 -3 -5 9 218.48 26.00 3 -5 -9 209.58 23.30 -3 5 9 289.77 21.50 1 -5 -9 306.07 28.90 -1 -5 9 368.26 31.20 -1 5 9 397.66 26.90 -1 -5 -9 76.89 12.50 1 -5 9 110.79 25.00 -1 5 -9 79.09 10.20 3 -5 9 42.60 16.60 3 5 9 37.60 9.00 -18 -6 9 18.10 17.90 -18 6 9 63.29 12.40 18 6 -9 68.79 15.50 -16 -6 9 150.38 28.70 16 -6 -9 117.89 14.30 16 6 -9 138.09 28.00 -16 6 9 99.09 21.70 -14 -6 9 231.28 27.50 14 -6 -9 171.38 22.20 -14 6 9 172.28 21.80 12 -6 -9 244.98 24.90 12 -6 -9 258.17 25.30 -12 -6 9 333.07 29.40 -12 6 9 235.48 23.90 12 6 -9 346.97 26.50 10 -6 -9 287.57 26.40 -10 -6 9 346.97 28.00 10 -6 -9 272.97 25.40 10 6 -9 349.27 26.70 -10 6 9 280.07 24.80 8 -6 -9 176.48 20.60 -8 -6 9 150.18 22.60 8 -6 -9 135.39 19.70 8 6 -9 154.08 20.60 -8 6 9 140.49 19.30 6 -6 -9 234.28 21.50 -6 -6 9 227.28 25.00 6 -6 -9 168.88 22.60 6 6 -9 173.38 22.10 -4 -6 9 142.19 24.20 4 -6 -9 100.69 19.20 4 6 -9 99.49 11.80 -2 -6 9 137.59 25.10 2 -6 -9 113.49 14.10 2 6 -9 110.19 13.10 0 -6 9 112.29 26.50 0 -6 -9 108.99 14.60 0 6 9 144.79 20.70 2 -6 9 77.19 16.70 2 6 9 49.30 9.60 15 -7 -9 10.60 12.80 -15 -7 9 18.60 12.70 -15 7 9 7.80 12.00 15 7 -9 12.40 15.60 13 -7 -9 8.00 11.10 -13 -7 9 19.10 12.10 -13 7 9 -2.00 10.80 13 7 -9 12.50 14.60 13 7 -9 22.40 9.70 -11 -7 9 24.90 11.60 11 -7 -9 6.90 10.40 -11 7 9 7.60 10.20 11 7 -9 6.30 9.60 -11 7 9 16.60 8.20 9 -7 -9 -7.90 9.30 9 -7 -9 2.50 10.00 -9 7 9 -1.30 9.70 9 7 -9 -9.90 9.10 7 -7 -9 15.00 10.70 -7 -7 9 33.80 14.20 -5 -7 9 25.80 15.30 -5 7 9 30.60 8.90 3 -7 -9 -13.00 11.70 -3 -7 9 22.70 16.00 -3 7 9 16.10 9.00 -1 -7 9 8.80 16.60 -1 7 9 6.60 10.10 -12 -8 9 32.60 15.00 12 -8 -9 -6.40 12.10 12 8 -9 15.70 11.20 12 8 -9 9.80 16.20 -12 8 9 -5.20 12.40 10 -8 -9 6.50 11.30 -10 -8 9 29.90 13.20 -10 8 9 -1.50 11.40 10 8 -9 -1.90 11.10 -8 8 9 43.50 10.70 -6 -8 9 22.40 16.30 -6 8 9 25.20 10.80 -4 -8 9 13.80 17.70 -4 8 9 17.20 11.30 22 0 -10 69.29 16.10 22 0 -10 55.19 12.60 20 0 -10 138.19 17.00 -20 0 10 164.38 25.90 18 0 -10 119.49 20.70 -18 0 10 134.89 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28.40 9.40 7 -1 -12 33.10 8.60 7 -1 -12 25.30 11.30 7 -1 -12 46.50 8.10 -7 -1 12 54.89 15.50 7 1 -12 49.99 8.70 7 1 -12 38.50 8.50 -7 1 12 58.59 14.30 5 -1 -12 30.10 11.70 -5 -1 12 42.10 17.90 5 -1 -12 39.60 8.50 5 1 -12 19.80 8.90 -5 1 12 38.50 16.40 -5 1 12 35.50 8.30 3 -1 -12 42.30 9.10 -3 -1 12 36.90 19.20 3 1 -12 24.00 9.40 -3 1 12 63.39 18.80 -3 1 12 33.40 8.90 18 -2 -12 1.10 13.50 -18 -2 12 -2.90 10.80 18 -2 -12 -6.70 9.60 -18 -2 12 -7.90 16.70 18 2 -12 -11.80 16.00 -18 2 12 -0.10 14.00 16 -2 -12 4.90 12.50 -16 -2 12 2.20 10.40 16 -2 -12 -3.50 9.10 16 2 -12 8.60 14.20 -16 2 12 9.10 13.00 14 -2 -12 7.40 12.50 14 -2 -12 -4.20 9.10 14 -2 -12 3.20 11.60 -14 -2 12 -4.40 9.50 14 2 -12 13.40 14.20 -14 2 12 1.80 12.10 14 2 -12 11.40 11.30 12 -2 -12 3.00 9.00 -12 -2 12 2.30 8.80 12 -2 -12 -4.40 12.70 12 -2 -12 0.00 11.20 -12 2 12 -4.50 11.70 -10 -2 12 -4.00 14.50 10 -2 -12 0.50 8.60 -10 -2 12 5.50 8.10 10 -2 -12 0.10 10.70 10 -2 -12 1.90 10.90 10 2 -12 5.70 9.60 -8 -2 12 -3.60 8.80 8 -2 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-1.70 13.50 -14 0 13 4.70 14.20 -12 0 13 -9.10 9.70 12 0 -13 -2.60 12.40 12 0 -13 -4.60 10.10 10 0 -13 -3.30 9.50 10 0 -13 -9.90 9.00 10 0 -13 -18.00 12.90 -8 0 13 -18.00 17.00 -6 0 13 5.60 18.80 17 -1 -13 52.19 14.30 17 -1 -13 58.79 16.00 -17 1 13 43.70 15.80 17 1 -13 75.69 16.80 15 -1 -13 2.60 10.80 -15 -1 13 21.50 11.00 15 -1 -13 32.40 14.80 15 -1 -13 28.40 13.50 15 1 -13 15.50 11.30 -15 1 13 23.50 14.20 15 1 -13 28.00 16.30 15 1 -13 31.30 13.70 -15 1 13 19.30 11.10 13 -1 -13 43.40 10.10 13 -1 -13 57.79 15.40 13 -1 -13 37.00 12.80 -13 1 13 36.10 13.90 13 1 -13 32.40 11.10 13 1 -13 31.30 10.20 11 -1 -13 44.10 9.00 11 -1 -13 37.70 13.40 -11 -1 13 47.70 10.00 11 1 -13 29.30 9.60 11 1 -13 39.10 10.60 9 -1 -13 51.99 9.60 -9 -1 13 45.10 17.40 9 -1 -13 63.99 10.60 9 1 -13 43.60 9.60 9 1 -13 45.10 10.60 -7 -1 13 43.40 19.10 7 1 -13 32.40 10.10 -7 1 13 38.10 18.50 -16 -2 13 47.90 12.00 16 -2 -13 74.39 14.90 16 -2 -13 50.29 11.70 16 2 -13 88.19 17.20 16 2 -13 59.39 13.30 -16 2 13 68.39 15.70 14 -2 -13 141.59 24.70 14 -2 -13 121.49 25.60 14 -2 -13 98.39 15.10 -14 -2 13 120.89 23.60 -14 2 13 86.09 15.40 14 2 -13 85.79 13.10 -12 -2 13 137.59 23.50 12 -2 -13 153.18 27.10 12 -2 -13 152.68 25.50 12 -2 -13 130.09 22.70 12 -2 -13 120.49 26.30 12 2 -13 124.59 26.90 12 2 -13 99.39 22.10 -10 -2 13 81.79 19.30 10 -2 -13 95.39 15.10 10 -2 -13 122.79 25.20 10 2 -13 111.99 25.00 10 2 -13 107.89 11.90 8 -2 -13 135.19 30.80 -8 -2 13 75.49 20.20 8 -2 -13 85.39 15.00 8 2 -13 98.49 23.00 -15 -3 13 2.50 12.10 15 -3 -13 10.90 15.10 15 -3 -13 6.70 12.10 13 -3 -13 -2.50 13.80 -13 -3 13 12.20 11.50 13 -3 -13 1.80 12.40 -13 3 13 8.60 14.50 11 -3 -13 28.50 9.60 11 -3 -13 17.10 12.10 11 -3 -13 15.40 14.40 -11 -3 13 28.00 10.80 11 3 -13 33.80 12.60 -11 3 13 19.80 9.60 9 -3 -13 11.10 12.30 9 -3 -13 9.70 14.70 -9 -3 13 19.20 19.40 9 3 -13 8.30 10.40 -9 3 13 27.70 9.60 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 15609 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 Pt1 Pt 0.5000 0.36586(9) 0.7500 0.0333(3) Uani 1 2 d S T P N1 N 0.5891(8) 0.5328(14) 0.7624(13) 0.032(3) Uani 1 1 d . . . F1 F 0.4185(7) 0.1585(11) 0.8579(11) 0.046(2) Uani 1 1 d . . . F2 F 0.3494(6) 0.1558(11) 0.6185(11) 0.046(2) Uani 1 1 d . . . F3 F 0.4656(6) -0.0245(11) 0.6306(10) 0.043(2) Uani 1 1 d . . . C1 C 0.4313(9) 0.1845(17) 0.7433(15) 0.031(3) Uani 1 1 d . . . C2 C 0.5000 0.062(2) 0.7500 0.025(4) Uani 1 2 d S T P C3 C 0.5641(10) 0.6475(18) 0.6700(16) 0.036(3) Uani 1 1 d . . . H3A H 0.5025 0.6585 0.5982 0.043 Uiso 1 1 calc R U . C4 C 0.6219(12) 0.753(2) 0.671(2) 0.045(4) Uani 1 1 d . . . H4A H 0.6005 0.8358 0.6042 0.054 Uiso 1 1 calc R U . C5 C 0.7113(11) 0.7345(19) 0.771(2) 0.042(4) Uani 1 1 d . . . H5A H 0.7532 0.8023 0.7716 0.050 Uiso 1 1 calc R U . C6 C 0.7390(11) 0.6196(19) 0.869(2) 0.043(4) Uani 1 1 d . . . H6A H 0.8005 0.6080 0.9417 0.052 Uiso 1 1 calc R U . C7 C 0.6769(10) 0.5181(17) 0.8628(18) 0.037(3) Uani 1 1 d . . . H7A H 0.6968 0.4363 0.9310 0.045 Uiso 1 1 calc R U . 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 0.0294(5) 0.0282(5) 0.0399(5) 0.000 0.0166(4) 0.000 N1 0.030(6) 0.024(6) 0.033(6) 0.005(5) 0.012(5) 0.000(5) F1 0.056(6) 0.046(6) 0.052(6) 0.001(4) 0.039(5) -0.007(5) F2 0.029(4) 0.035(5) 0.056(6) 0.000(4) 0.010(4) 0.001(4) F3 0.044(5) 0.039(5) 0.039(5) -0.011(4) 0.017(4) -0.005(4) C1 0.027(7) 0.033(7) 0.030(7) 0.006(6) 0.012(6) 0.005(6) C2 0.036(10) 0.017(9) 0.025(9) 0.000 0.019(8) 0.000 C3 0.029(7) 0.038(8) 0.033(7) 0.008(6) 0.012(6) 0.002(6) C4 0.046(9) 0.038(9) 0.050(10) 0.010(7) 0.024(8) 0.002(7) C5 0.036(8) 0.033(8) 0.068(11) 0.004(7) 0.035(8) -0.002(6) C6 0.032(8) 0.039(9) 0.057(10) 0.009(7) 0.022(7) 0.003(7) C7 0.029(7) 0.025(7) 0.049(9) 0.005(6) 0.015(7) -0.006(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 C1 Pt1 C1 72.6(8) 2_656 . C1 Pt1 N1 170.6(5) 2_656 2_656 C1 Pt1 N1 98.0(5) . 2_656 C1 Pt1 N1 98.0(5) 2_656 . C1 Pt1 N1 170.6(5) . . N1 Pt1 N1 91.3(7) 2_656 . C3 N1 C7 117.3(13) . . C3 N1 Pt1 123.1(10) . . C7 N1 Pt1 119.5(10) . . F1 C1 F2 104.1(11) . . F1 C1 C2 108.9(10) . . F2 C1 C2 107.8(11) . . F1 C1 Pt1 119.1(10) . . F2 C1 Pt1 119.7(10) . . C2 C1 Pt1 96.4(8) . . F3 C2 F3 109.8(15) 2_656 . F3 C2 C1 113.1(7) 2_656 2_656 F3 C2 C1 112.8(7) . 2_656 F3 C2 C1 112.8(7) 2_656 . F3 C2 C1 113.1(7) . . C1 C2 C1 94.7(14) 2_656 . N1 C3 C4 124.0(14) . . N1 C3 H3A 118.0 . . C4 C3 H3A 118.0 . . C5 C4 C3 118.2(15) . . C5 C4 H4A 120.9 . . C3 C4 H4A 120.9 . . C6 C5 C4 119.3(15) . . C6 C5 H5A 120.3 . . C4 C5 H5A 120.3 . . C5 C6 C7 119.4(15) . . C5 C6 H6A 120.3 . . C7 C6 H6A 120.3 . . N1 C7 C6 121.8(14) . . N1 C7 H7A 119.1 . . C6 C7 H7A 119.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 C1 1.987(15) 2_656 Pt1 C1 1.987(15) . Pt1 N1 2.108(12) 2_656 Pt1 N1 2.108(12) . N1 C3 1.315(18) . N1 C7 1.348(19) . F1 C1 1.369(16) . F2 C1 1.377(16) . F3 C2 1.321(13) . C1 C2 1.600(18) . C2 F3 1.321(13) 2_656 C2 C1 1.600(18) 2_656 C3 C4 1.37(2) . C3 H3A 0.9500 . C4 C5 1.37(2) . C4 H4A 0.9500 . C5 C6 1.35(2) . C5 H5A 0.9500 . C6 C7 1.39(2) . C6 H6A 0.9500 . C7 H7A 0.9500 .