#------------------------------------------------------------------------------ #$Date: 2021-11-26 03:20:50 +0200 (Fri, 26 Nov 2021) $ #$Revision: 270885 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061087.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_7061087 loop_ _publ_author_name 'Shahsavari, Hamid R.' 'Paziresh, Sareh' _publ_section_title ; The impact of cyclometalated and phosphine ligands on the luminescence properties of cycloplatinated(ii) complexes: photophysical and theoretical investigations ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D1NJ04242D _journal_year 2021 _chemical_formula_moiety 'C29 H21 Cl F2 N P Pt' _chemical_formula_sum 'C29 H21 Cl F2 N P Pt' _chemical_formula_weight 682.80 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014 _audit_update_record ; 2021-08-22 deposited with the CCDC. 2021-11-09 downloaded from the CCDC. ; _cell_angle_alpha 77.00(3) _cell_angle_beta 88.08(3) _cell_angle_gamma 68.76(3) _cell_formula_units_Z 2 _cell_length_a 9.7226(19) _cell_length_b 11.775(2) _cell_length_c 11.780(2) _cell_measurement_reflns_used 2389 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.89 _cell_measurement_theta_min 2.45 _cell_volume 1223.1(5) _computing_cell_refinement 'X-Area 1.31 (Stoe & Cie GmbH, 2005)' _computing_data_collection 'X-Area 1.31 (Stoe & Cie GmbH, 2005)' _computing_data_reduction 'X-Area 1.31 (Stoe & Cie GmbH, 2005)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material ; SHELXTL (Sheldrick, 2008), PLATON (Spek, 2003) ; _computing_structure_refinement 'SHELXTL (Sheldrick, 2008)' _computing_structure_solution 'SHELXTL (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean '0.15 mm' _diffrn_measured_fraction_theta_full 0.959 _diffrn_measured_fraction_theta_max 0.959 _diffrn_measurement_device_type 'STOE IPDS II' _diffrn_measurement_method \f _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 0.1319 _diffrn_reflns_av_unetI/netI 0.1346 _diffrn_reflns_Laue_measured_fraction_full 0.959 _diffrn_reflns_Laue_measured_fraction_max 0.959 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 8021 _diffrn_reflns_point_group_measured_fraction_full 0.959 _diffrn_reflns_point_group_measured_fraction_max 0.959 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.758 _exptl_absorpt_coefficient_mu 5.945 _exptl_absorpt_correction_T_max 0.9929 _exptl_absorpt_correction_T_min 0.8790 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '(X-SHAPE; Stoe & Cie, 2004)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.854 _exptl_crystal_description block _exptl_crystal_F_000 660 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _refine_diff_density_max 2.650 _refine_diff_density_min -3.582 _refine_diff_density_rms 0.219 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.934 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 316 _refine_ls_number_reflns 4121 _refine_ls_number_restraints 316 _refine_ls_restrained_S_all 0.902 _refine_ls_R_factor_all 0.0740 _refine_ls_R_factor_gt 0.0557 _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^)+(0.0672P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1339 _refine_ls_wR_factor_ref 0.1382 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3105 _reflns_number_total 4121 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1nj04242d3.cif _cod_data_source_block shelx_CCDC1 _cod_database_code 7061087 _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 0.287 _shelx_estimated_absorpt_t_max 0.588 _shelxl_version_number 2014-1 _shelx_res_file ; TITL SAD1 in P1 New: P-1 CELL 0.71073 9.7226 11.7750 11.7800 77.000 88.080 68.760 ZERR 2.00 0.0019 0.0020 0.0020 0.030 0.030 0.030 LATT 1 SFAC C 2.31000 20.84392 1.02000 10.20751 1.58860 0.56870 = 0.86500 51.65125 0.21560 0.003 0.002 11.500 0.680 12.010 SFAC H 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 = 0.04081 57.79977 0.00304 0.000 0.000 0.624 0.350 1.000 SFAC CL 11.46041 0.01040 7.19641 1.16620 6.25561 18.51942 = 1.64550 47.77846 -9.55741 0.148 0.159 678.000 0.990 35.450 SFAC F 3.53920 10.28251 2.64120 4.29440 1.51700 0.26150 = 1.02430 26.14763 0.27760 0.017 0.010 51.500 0.640 19.000 SFAC N 12.21261 0.00570 3.13220 9.89331 2.01250 28.99754 = 1.16630 0.58260 -11.52901 0.006 0.003 19.600 0.680 14.010 SFAC P 6.43451 1.90670 4.17910 27.15704 1.78000 0.52600 = 1.49080 68.16457 1.11490 0.102 0.094 410.000 1.050 30.970 SFAC PT 27.00594 1.51293 17.76392 8.81175 15.71312 0.42459 = 5.78371 38.61034 11.68831 -1.703 8.391 34800.000 1.500 195.080 UNIT 58 42 2 4 2 2 2 MERG 2 OMIT 0.00 50.00 OMIT -5 6 5 OMIT -2 -3 5 OMIT -2 -1 3 OMIT -2 -1 2 OMIT -2 -2 4 OMIT -1 -2 3 OMIT -2 1 9 OMIT -1 -1 2 OMIT -1 -1 4 OMIT -2 0 4 OMIT -1 -2 5 delu simu HTAB C26 F2 EQIV $1 -x+1, -y+1, -z HTAB C28 Cl1_$1 HTAB C29 Cl1 FMAP 2 PLAN 20 SIZE 0.100 0.150 0.280 ACTA 50.00 BOND $H CONF L.S. 15 TEMP 20.00 WGHT 0.067200 FVAR 0.35129 C1 1 0.115384 0.973396 0.257693 11.00000 0.03340 0.03768 = 0.04770 -0.01705 0.00977 -0.02166 C2 1 0.055276 1.035774 0.340709 11.00000 0.04832 0.04914 = 0.04752 -0.01447 0.01448 -0.02237 AFIX 43 H5 2 0.098200 1.006416 0.416116 11.00000 -1.20000 AFIX 0 C3 1 -0.073476 1.146304 0.313800 11.00000 0.06008 0.04708 = 0.05946 -0.02320 0.02347 -0.01859 AFIX 43 H4 2 -0.116045 1.187820 0.371968 11.00000 -1.20000 AFIX 0 C4 1 -0.133697 1.190801 0.204072 11.00000 0.04454 0.03780 = 0.07546 -0.01498 0.00189 -0.01624 AFIX 43 H3 2 -0.217447 1.263498 0.186804 11.00000 -1.20000 AFIX 0 C5 1 -0.072865 1.130056 0.117211 11.00000 0.04836 0.04756 = 0.05630 -0.01202 -0.01501 -0.02189 AFIX 43 H2 2 -0.116389 1.161501 0.042012 11.00000 -1.20000 AFIX 0 C6 1 0.055138 1.020334 0.141311 11.00000 0.04637 0.04002 = 0.05441 -0.01863 -0.00346 -0.01975 AFIX 43 H1 2 0.098600 0.980083 0.082568 11.00000 -1.20000 AFIX 0 C7 1 0.350463 0.784287 0.430264 11.00000 0.04165 0.04216 = 0.04691 -0.01086 0.00376 -0.02532 C8 1 0.394509 0.864839 0.480307 11.00000 0.06732 0.05697 = 0.05763 -0.01547 -0.00464 -0.03753 AFIX 43 H10 2 0.382210 0.944519 0.436637 11.00000 -1.20000 AFIX 0 C9 1 0.453792 0.828480 0.589740 11.00000 0.06453 0.08745 = 0.06329 -0.02112 -0.00541 -0.04891 AFIX 43 H9 2 0.482162 0.883129 0.620764 11.00000 -1.20000 AFIX 0 C10 1 0.473206 0.710669 0.656952 11.00000 0.05159 0.08460 = 0.05671 -0.01086 -0.00549 -0.02463 AFIX 43 H8 2 0.512905 0.686889 0.733149 11.00000 -1.20000 AFIX 0 C11 1 0.433691 0.628861 0.610862 11.00000 0.04636 0.05846 = 0.05610 -0.01162 0.00032 -0.00843 AFIX 43 H7 2 0.449082 0.548813 0.655164 11.00000 -1.20000 AFIX 0 C12 1 0.371166 0.665437 0.498845 11.00000 0.03946 0.02485 = 0.05294 0.00296 0.00401 -0.00871 AFIX 43 H6 2 0.342528 0.610364 0.468727 11.00000 -1.20000 AFIX 0 C13 1 0.423901 0.890343 0.210361 11.00000 0.03704 0.03829 = 0.04407 -0.00885 -0.00103 -0.02389 C14 1 0.569898 0.807407 0.211669 11.00000 0.04450 0.05376 = 0.04531 -0.01223 0.00801 -0.03082 AFIX 43 H15 2 0.590828 0.721997 0.238114 11.00000 -1.20000 AFIX 0 C15 1 0.682402 0.847742 0.175447 11.00000 0.03982 0.07558 = 0.06379 -0.01338 0.00793 -0.02850 AFIX 43 H14 2 0.779008 0.791462 0.177681 11.00000 -1.20000 AFIX 0 C16 1 0.648033 0.975812 0.135032 11.00000 0.05689 0.07939 = 0.05095 -0.00485 0.00507 -0.05426 AFIX 43 H13 2 0.723600 1.005030 0.110723 11.00000 -1.20000 AFIX 0 C17 1 0.511342 1.057224 0.130117 11.00000 0.06973 0.05194 = 0.06214 -0.00179 0.00882 -0.04744 AFIX 43 H12 2 0.491692 1.141943 0.099948 11.00000 -1.20000 AFIX 0 C18 1 0.396145 1.016801 0.169970 11.00000 0.05134 0.04976 = 0.03961 -0.00683 0.00409 -0.03279 AFIX 43 H11 2 0.300859 1.074845 0.169355 11.00000 -1.20000 AFIX 0 C19 1 0.083637 0.509300 0.211828 11.00000 0.03849 0.02894 = 0.06509 -0.00251 -0.00335 -0.01971 C20 1 0.014325 0.582946 0.299718 11.00000 0.03783 0.03282 = 0.05499 0.00201 0.00004 -0.02140 C21 1 0.072560 0.670983 0.318209 11.00000 0.03842 0.03398 = 0.05099 -0.00405 0.00839 -0.02252 C22 1 0.009372 0.742541 0.394874 11.00000 0.05026 0.03890 = 0.04750 -0.00450 0.01582 -0.02936 AFIX 43 H17 2 0.046932 0.801466 0.406733 11.00000 -1.20000 AFIX 0 C23 1 -0.111373 0.729327 0.456492 11.00000 0.05111 0.07631 = 0.04180 -0.01690 0.01509 -0.03764 C24 1 -0.167557 0.638448 0.442651 11.00000 0.04333 0.06809 = 0.04746 -0.00053 0.00494 -0.03601 AFIX 43 H16 2 -0.245337 0.626068 0.485098 11.00000 -1.20000 AFIX 0 C25 1 -0.101710 0.569394 0.363519 11.00000 0.05118 0.05230 = 0.06529 -0.00787 0.00756 -0.03683 C26 1 0.050377 0.412867 0.185860 11.00000 0.05398 0.04087 = 0.11339 -0.03057 0.01663 -0.03292 AFIX 43 H21 2 -0.019727 0.386517 0.227616 11.00000 -1.20000 AFIX 0 C27 1 0.118460 0.356704 0.100716 11.00000 0.08148 0.04295 = 0.08780 -0.02104 0.00515 -0.04000 AFIX 43 H20 2 0.092951 0.293891 0.082237 11.00000 -1.20000 AFIX 0 C28 1 0.226971 0.392902 0.040541 11.00000 0.05205 0.04598 = 0.09017 -0.03528 0.00750 -0.02398 AFIX 43 H19 2 0.275583 0.354617 -0.017950 11.00000 -1.20000 AFIX 0 C29 1 0.259971 0.486174 0.069836 11.00000 0.05305 0.04872 = 0.08009 -0.03429 0.01304 -0.02761 AFIX 43 H18 2 0.332205 0.511474 0.030439 11.00000 -1.20000 AFIX 0 CL1 3 0.419487 0.677666 0.068924 11.00000 0.06488 0.06481 = 0.07213 -0.03655 0.03770 -0.04756 F1 4 -0.172847 0.800457 0.534216 11.00000 0.07871 0.11408 = 0.08940 -0.05567 0.04779 -0.05986 F2 4 -0.163743 0.487147 0.348069 11.00000 0.06409 0.06922 = 0.10656 -0.01778 0.01721 -0.05590 N1 5 0.191416 0.541932 0.153394 11.00000 0.04219 0.04990 = 0.07129 -0.02528 -0.00061 -0.02598 P1 6 0.282227 0.831854 0.279338 11.00000 0.03500 0.03221 = 0.04023 -0.01134 0.00457 -0.02050 PT1 7 0.240476 0.681090 0.211219 11.00000 0.03289 0.02984 = 0.04160 -0.00828 0.00496 -0.02028 HKLF 4 REM SAD1 in P1 New: P-1 REM R1 = 0.0557 for 3105 Fo > 4sig(Fo) and 0.0740 for all 4121 data REM 316 parameters refined using 316 restraints END WGHT 0.0679 0.0000 REM Highest difference peak 2.650, deepest hole -3.582, 1-sigma level 0.219 Q1 1 0.2961 0.6480 0.3002 11.00000 0.05 2.65 Q2 1 0.1825 0.7163 0.1244 11.00000 0.05 2.57 Q3 1 0.2276 0.7196 0.2884 11.00000 0.05 1.72 Q4 1 0.2537 0.6405 0.1378 11.00000 0.05 1.53 Q5 1 0.3626 0.6244 0.2053 11.00000 0.05 1.12 Q6 1 0.1339 0.7230 0.2405 11.00000 0.05 1.01 Q7 1 0.3513 0.7815 0.3638 11.00000 0.05 0.80 Q8 1 0.3435 0.9075 0.4576 11.00000 0.05 0.71 Q9 1 0.1549 0.7925 0.1787 11.00000 0.05 0.66 Q10 1 0.1689 0.9026 0.2756 11.00000 0.05 0.65 Q11 1 0.2931 0.6326 0.3972 11.00000 0.05 0.63 Q12 1 -0.0834 0.3812 0.0353 11.00000 0.05 0.62 Q13 1 -0.0174 0.4179 0.1002 11.00000 0.05 0.60 Q14 1 -0.0599 1.1776 -0.1064 11.00000 0.05 0.55 Q15 1 -0.0032 0.3799 0.0607 11.00000 0.05 0.54 Q16 1 0.0130 0.7770 0.1551 11.00000 0.05 0.54 Q17 1 0.1827 0.6199 0.0582 11.00000 0.05 0.54 Q18 1 0.3447 0.7642 0.4588 11.00000 0.05 0.54 Q19 1 0.7410 0.7983 0.2980 11.00000 0.05 0.50 Q20 1 0.1681 0.6195 0.4385 11.00000 0.05 0.50 ; _shelx_res_checksum 44048 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 C1 C 0.1154(13) 0.9734(11) 0.2577(11) 0.036(2) Uani 1 1 d . U . . . C2 C 0.0553(15) 1.0358(13) 0.3407(13) 0.047(3) Uani 1 1 d . U . . . H5 H 0.0982 1.0064 0.4161 0.056 Uiso 1 1 calc R U . . . C3 C -0.0735(17) 1.1463(13) 0.3138(14) 0.054(3) Uani 1 1 d . U . . . H4 H -0.1160 1.1878 0.3720 0.065 Uiso 1 1 calc R U . . . C4 C -0.1337(16) 1.1908(13) 0.2041(15) 0.052(3) Uani 1 1 d . U . . . H3 H -0.2174 1.2635 0.1868 0.062 Uiso 1 1 calc R U . . . C5 C -0.0729(15) 1.1301(13) 0.1172(14) 0.049(3) Uani 1 1 d . U . . . H2 H -0.1164 1.1615 0.0420 0.059 Uiso 1 1 calc R U . . . C6 C 0.0551(15) 1.0203(12) 0.1413(13) 0.044(3) Uani 1 1 d . U . . . H1 H 0.0986 0.9801 0.0826 0.053 Uiso 1 1 calc R U . . . C7 C 0.3505(14) 0.7843(12) 0.4303(12) 0.041(3) Uani 1 1 d . U . . . C8 C 0.3945(17) 0.8648(14) 0.4803(14) 0.056(4) Uani 1 1 d . U . . . H10 H 0.3822 0.9445 0.4366 0.067 Uiso 1 1 calc R U . . . C9 C 0.4538(18) 0.8285(16) 0.5897(15) 0.065(4) Uani 1 1 d . U . . . H9 H 0.4822 0.8831 0.6208 0.078 Uiso 1 1 calc R U . . . C10 C 0.4732(17) 0.7107(17) 0.6570(15) 0.065(4) Uani 1 1 d . U . . . H8 H 0.5129 0.6869 0.7331 0.078 Uiso 1 1 calc R U . . . C11 C 0.4337(16) 0.6289(15) 0.6109(14) 0.057(3) Uani 1 1 d . U . . . H7 H 0.4491 0.5488 0.6552 0.068 Uiso 1 1 calc R U . . . C12 C 0.3712(14) 0.6654(11) 0.4988(12) 0.042(3) Uani 1 1 d . U . . . H6 H 0.3425 0.6104 0.4687 0.050 Uiso 1 1 calc R U . . . C13 C 0.4239(13) 0.8903(11) 0.2104(11) 0.037(3) Uani 1 1 d . U . . . C14 C 0.5699(14) 0.8074(13) 0.2117(12) 0.044(3) Uani 1 1 d . U . . . H15 H 0.5908 0.7220 0.2381 0.053 Uiso 1 1 calc R U . . . C15 C 0.6824(16) 0.8477(15) 0.1754(14) 0.058(4) Uani 1 1 d . U . . . H14 H 0.7790 0.7915 0.1777 0.070 Uiso 1 1 calc R U . . . C16 C 0.6480(17) 0.9758(15) 0.1350(13) 0.056(4) Uani 1 1 d . U . . . H13 H 0.7236 1.0050 0.1107 0.067 Uiso 1 1 calc R U . . . C17 C 0.5113(18) 1.0572(14) 0.1301(14) 0.056(4) Uani 1 1 d . U . . . H12 H 0.4917 1.1419 0.0999 0.067 Uiso 1 1 calc R U . . . C18 C 0.3961(16) 1.0168(13) 0.1700(11) 0.043(3) Uani 1 1 d . U . . . H11 H 0.3009 1.0748 0.1694 0.052 Uiso 1 1 calc R U . . . C19 C 0.0836(14) 0.5093(11) 0.2118(13) 0.043(3) Uani 1 1 d . U . . . C20 C 0.0143(14) 0.5829(11) 0.2997(12) 0.041(3) Uani 1 1 d . U . . . C21 C 0.0726(14) 0.6710(12) 0.3182(12) 0.040(3) Uani 1 1 d . U . . . C22 C 0.0094(15) 0.7425(12) 0.3949(12) 0.043(3) Uani 1 1 d . U . . . H17 H 0.0469 0.8015 0.4067 0.052 Uiso 1 1 calc R U . . . C23 C -0.1114(16) 0.7293(15) 0.4565(13) 0.052(3) Uani 1 1 d . U . . . C24 C -0.1676(15) 0.6384(14) 0.4427(13) 0.051(3) Uani 1 1 d . U . . . H16 H -0.2453 0.6261 0.4851 0.061 Uiso 1 1 calc R U . . . C25 C -0.1017(16) 0.5694(13) 0.3635(14) 0.052(3) Uani 1 1 d . U . . . C26 C 0.0504(17) 0.4129(13) 0.1859(17) 0.063(4) Uani 1 1 d . U . . . H21 H -0.0197 0.3865 0.2276 0.076 Uiso 1 1 calc R U . . . C27 C 0.1185(19) 0.3567(14) 0.1007(16) 0.065(4) Uani 1 1 d . U . . . H20 H 0.0930 0.2939 0.0822 0.078 Uiso 1 1 calc R U . . . C28 C 0.2270(17) 0.3929(13) 0.0405(16) 0.058(4) Uani 1 1 d . U . . . H19 H 0.2756 0.3546 -0.0179 0.069 Uiso 1 1 calc R U . . . C29 C 0.2600(17) 0.4862(13) 0.0698(15) 0.055(3) Uani 1 1 d . U . . . H18 H 0.3322 0.5115 0.0304 0.066 Uiso 1 1 calc R U . . . Cl1 Cl 0.4195(4) 0.6777(4) 0.0689(4) 0.0577(10) Uani 1 1 d . U . . . F1 F -0.1728(11) 0.8005(11) 0.5342(9) 0.083(3) Uani 1 1 d . U . . . F2 F -0.1637(10) 0.4871(8) 0.3481(9) 0.072(3) Uani 1 1 d . U . . . N1 N 0.1914(12) 0.5419(11) 0.1534(11) 0.050(3) Uani 1 1 d . U . . . P1 P 0.2822(3) 0.8319(3) 0.2793(3) 0.0330(7) Uani 1 1 d . U . . . Pt1 Pt 0.24048(5) 0.68109(5) 0.21122(5) 0.03230(18) Uani 1 1 d . 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 C1 0.033(5) 0.038(5) 0.048(6) -0.017(5) 0.010(4) -0.022(4) C2 0.048(7) 0.049(7) 0.048(7) -0.014(6) 0.014(5) -0.022(5) C3 0.060(8) 0.047(7) 0.059(7) -0.023(7) 0.023(6) -0.019(5) C4 0.045(7) 0.038(7) 0.075(8) -0.015(6) 0.002(6) -0.016(5) C5 0.048(7) 0.048(7) 0.056(7) -0.012(6) -0.015(6) -0.022(5) C6 0.046(7) 0.040(6) 0.054(7) -0.019(6) -0.003(5) -0.020(5) C7 0.042(6) 0.042(6) 0.047(6) -0.011(5) 0.004(5) -0.025(5) C8 0.067(9) 0.057(8) 0.058(7) -0.015(6) -0.005(7) -0.038(7) C9 0.065(9) 0.087(9) 0.063(9) -0.021(7) -0.005(8) -0.049(9) C10 0.052(9) 0.085(10) 0.057(9) -0.011(7) -0.005(7) -0.025(8) C11 0.046(8) 0.058(8) 0.056(8) -0.012(6) 0.000(6) -0.008(7) C12 0.039(7) 0.025(5) 0.053(7) 0.003(5) 0.004(6) -0.009(5) C13 0.037(5) 0.038(6) 0.044(7) -0.009(5) -0.001(5) -0.024(5) C14 0.045(6) 0.054(7) 0.045(8) -0.012(6) 0.008(6) -0.031(5) C15 0.040(6) 0.076(8) 0.064(10) -0.013(8) 0.008(7) -0.029(6) C16 0.057(6) 0.079(8) 0.051(9) -0.005(7) 0.005(7) -0.054(6) C17 0.070(7) 0.052(7) 0.062(9) -0.002(7) 0.009(7) -0.047(6) C18 0.051(7) 0.050(6) 0.040(8) -0.007(6) 0.004(6) -0.033(5) C19 0.038(6) 0.029(6) 0.065(8) -0.003(5) -0.003(5) -0.020(5) C20 0.038(6) 0.033(6) 0.055(8) 0.002(5) 0.000(5) -0.021(5) C21 0.038(6) 0.034(6) 0.051(8) -0.004(5) 0.008(5) -0.023(5) C22 0.050(7) 0.039(7) 0.047(8) -0.005(5) 0.016(5) -0.029(6) C23 0.051(8) 0.076(9) 0.042(8) -0.017(6) 0.015(5) -0.038(7) C24 0.043(7) 0.068(9) 0.047(8) -0.001(5) 0.005(5) -0.036(7) C25 0.051(8) 0.052(8) 0.065(9) -0.008(6) 0.008(6) -0.037(7) C26 0.054(9) 0.041(8) 0.113(13) -0.031(7) 0.017(7) -0.033(7) C27 0.081(10) 0.043(8) 0.088(11) -0.021(7) 0.005(8) -0.040(8) C28 0.052(8) 0.046(8) 0.090(11) -0.035(7) 0.008(7) -0.024(6) C29 0.053(8) 0.049(8) 0.080(10) -0.034(7) 0.013(6) -0.028(7) Cl1 0.065(2) 0.065(2) 0.072(3) -0.037(2) 0.0377(19) -0.048(2) F1 0.079(7) 0.114(8) 0.089(8) -0.056(6) 0.048(5) -0.060(6) F2 0.064(5) 0.069(6) 0.107(8) -0.018(5) 0.017(5) -0.056(5) N1 0.042(6) 0.050(6) 0.071(8) -0.025(5) -0.001(5) -0.026(5) P1 0.0350(17) 0.0322(16) 0.0402(19) -0.0113(14) 0.0046(14) -0.0205(13) Pt1 0.0329(3) 0.0298(3) 0.0416(3) -0.00828(19) 0.00496(18) -0.02028(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7030 8.3910 '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 C2 C1 C6 120.3(13) . . ? C2 C1 P1 125.0(11) . . ? C6 C1 P1 114.5(10) . . ? C1 C2 C3 120.4(14) . . ? C1 C2 H5 119.8 . . ? C3 C2 H5 119.8 . . ? C4 C3 C2 119.9(14) . . ? C4 C3 H4 120.0 . . ? C2 C3 H4 120.0 . . ? C3 C4 C5 120.8(14) . . ? C3 C4 H3 119.6 . . ? C5 C4 H3 119.6 . . ? C4 C5 C6 120.5(14) . . ? C4 C5 H2 119.8 . . ? C6 C5 H2 119.7 . . ? C5 C6 C1 118.0(13) . . ? C5 C6 H1 121.0 . . ? C1 C6 H1 121.0 . . ? C12 C7 C8 117.5(13) . . ? C12 C7 P1 122.1(10) . . ? C8 C7 P1 120.2(10) . . ? C9 C8 C7 121.2(14) . . ? C9 C8 H10 119.4 . . ? C7 C8 H10 119.4 . . ? C8 C9 C10 120.8(14) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? C11 C10 C9 119.8(15) . . ? C11 C10 H8 120.1 . . ? C9 C10 H8 120.1 . . ? C10 C11 C12 120.0(15) . . ? C10 C11 H7 120.0 . . ? C12 C11 H7 120.0 . . ? C11 C12 C7 120.7(13) . . ? C11 C12 H6 119.7 . . ? C7 C12 H6 119.7 . . ? C18 C13 C14 117.6(11) . . ? C18 C13 P1 122.1(10) . . ? C14 C13 P1 119.8(9) . . ? C15 C14 C13 122.1(13) . . ? C15 C14 H15 118.9 . . ? C13 C14 H15 118.9 . . ? C14 C15 C16 117.8(14) . . ? C14 C15 H14 121.1 . . ? C16 C15 H14 121.1 . . ? C17 C16 C15 122.0(12) . . ? C17 C16 H13 119.0 . . ? C15 C16 H13 119.0 . . ? C16 C17 C18 120.4(13) . . ? C16 C17 H12 119.8 . . ? C18 C17 H12 119.8 . . ? C13 C18 C17 120.0(14) . . ? C13 C18 H11 120.0 . . ? C17 C18 H11 120.0 . . ? N1 C19 C26 118.4(15) . . ? N1 C19 C20 114.7(10) . . ? C26 C19 C20 126.9(13) . . ? C25 C20 C21 118.6(14) . . ? C25 C20 C19 123.9(11) . . ? C21 C20 C19 117.5(12) . . ? C22 C21 C20 119.2(12) . . ? C22 C21 Pt1 128.0(8) . . ? C20 C21 Pt1 112.7(11) . . ? C21 C22 C23 121.1(12) . . ? C21 C22 H17 119.5 . . ? C23 C22 H17 119.5 . . ? F1 C23 C22 120.7(12) . . ? F1 C23 C24 118.7(13) . . ? C22 C23 C24 120.6(15) . . ? C25 C24 C23 116.4(13) . . ? C25 C24 H16 121.8 . . ? C23 C24 H16 121.8 . . ? F2 C25 C24 114.7(12) . . ? F2 C25 C20 121.1(15) . . ? C24 C25 C20 124.1(12) . . ? C27 C26 C19 120.8(14) . . ? C27 C26 H21 119.6 . . ? C19 C26 H21 119.6 . . ? C26 C27 C28 119.9(13) . . ? C26 C27 H20 120.1 . . ? C28 C27 H20 120.1 . . ? C29 C28 C27 118.1(16) . . ? C29 C28 H19 121.0 . . ? C27 C28 H19 121.0 . . ? N1 C29 C28 121.7(14) . . ? N1 C29 H18 119.1 . . ? C28 C29 H18 119.1 . . ? C29 N1 C19 121.1(11) . . ? C29 N1 Pt1 124.9(9) . . ? C19 N1 Pt1 114.0(10) . . ? C7 P1 C1 110.1(6) . . ? C7 P1 C13 100.2(5) . . ? C1 P1 C13 103.1(5) . . ? C7 P1 Pt1 114.4(4) . . ? C1 P1 Pt1 110.4(4) . . ? C13 P1 Pt1 117.7(4) . . ? C21 Pt1 N1 81.0(5) . . ? C21 Pt1 P1 95.9(4) . . ? N1 Pt1 P1 176.9(4) . . ? C21 Pt1 Cl1 171.0(4) . . ? N1 Pt1 Cl1 90.4(4) . . ? P1 Pt1 Cl1 92.66(12) . . ? 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 C1 C2 1.346(19) . ? C1 C6 1.417(18) . ? C1 P1 1.831(13) . ? C2 C3 1.42(2) . ? C2 H5 0.9300 . ? C3 C4 1.35(2) . ? C3 H4 0.9300 . ? C4 C5 1.37(2) . ? C4 H3 0.9300 . ? C5 C6 1.411(19) . ? C5 H2 0.9300 . ? C6 H1 0.9300 . ? C7 C12 1.396(17) . ? C7 C8 1.412(18) . ? C7 P1 1.810(14) . ? C8 C9 1.34(2) . ? C8 H10 0.9300 . ? C9 C10 1.38(2) . ? C9 H9 0.9300 . ? C10 C11 1.37(2) . ? C10 H8 0.9300 . ? C11 C12 1.38(2) . ? C11 H7 0.9300 . ? C12 H6 0.9300 . ? C13 C18 1.384(17) . ? C13 C14 1.400(19) . ? C13 P1 1.842(12) . ? C14 C15 1.363(17) . ? C14 H15 0.9300 . ? C15 C16 1.39(2) . ? C15 H14 0.9300 . ? C16 C17 1.32(2) . ? C16 H13 0.9300 . ? C17 C18 1.397(17) . ? C17 H12 0.9300 . ? C18 H11 0.9300 . ? C19 N1 1.358(17) . ? C19 C26 1.384(18) . ? C19 C20 1.49(2) . ? C20 C25 1.372(19) . ? C20 C21 1.406(16) . ? C21 C22 1.354(19) . ? C21 Pt1 2.050(13) . ? C22 C23 1.398(18) . ? C22 H17 0.9300 . ? C23 F1 1.357(18) . ? C23 C24 1.406(19) . ? C24 C25 1.37(2) . ? C24 H16 0.9300 . ? C25 F2 1.358(14) . ? C26 C27 1.35(2) . ? C26 H21 0.9300 . ? C27 C28 1.39(2) . ? C27 H20 0.9300 . ? C28 C29 1.364(18) . ? C28 H19 0.9300 . ? C29 N1 1.332(19) . ? C29 H18 0.9300 . ? Cl1 Pt1 2.372(4) . ? N1 Pt1 2.113(10) . ? P1 Pt1 2.268(3) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C26 H21 F2 0.93 2.19 2.81(2) 123.6 . C28 H19 Cl1 0.93 2.91 3.505(16) 123.1 2_665 C29 H18 Cl1 0.93 2.53 3.164(13) 126.0 . 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 _geom_torsion_publ_flag C6 C1 C2 C3 3.0(18) . . . . ? P1 C1 C2 C3 178.9(10) . . . . ? C1 C2 C3 C4 -2(2) . . . . ? C2 C3 C4 C5 1(2) . . . . ? C3 C4 C5 C6 -1(2) . . . . ? C4 C5 C6 C1 1.9(18) . . . . ? C2 C1 C6 C5 -3.0(17) . . . . ? P1 C1 C6 C5 -179.4(9) . . . . ? C12 C7 C8 C9 0(2) . . . . ? P1 C7 C8 C9 -175.9(13) . . . . ? C7 C8 C9 C10 0(3) . . . . ? C8 C9 C10 C11 1(3) . . . . ? C9 C10 C11 C12 -2(3) . . . . ? C10 C11 C12 C7 1(2) . . . . ? C8 C7 C12 C11 -1(2) . . . . ? P1 C7 C12 C11 175.1(11) . . . . ? C18 C13 C14 C15 0(2) . . . . ? P1 C13 C14 C15 -171.5(12) . . . . ? C13 C14 C15 C16 -1(2) . . . . ? C14 C15 C16 C17 -1(2) . . . . ? C15 C16 C17 C18 2(2) . . . . ? C14 C13 C18 C17 1.4(19) . . . . ? P1 C13 C18 C17 172.9(11) . . . . ? C16 C17 C18 C13 -3(2) . . . . ? N1 C19 C20 C25 176.4(13) . . . . ? C26 C19 C20 C25 -4(2) . . . . ? N1 C19 C20 C21 -3.9(18) . . . . ? C26 C19 C20 C21 175.4(15) . . . . ? C25 C20 C21 C22 -2(2) . . . . ? C19 C20 C21 C22 177.9(12) . . . . ? C25 C20 C21 Pt1 -178.2(10) . . . . ? C19 C20 C21 Pt1 2.1(16) . . . . ? C20 C21 C22 C23 1(2) . . . . ? Pt1 C21 C22 C23 175.8(11) . . . . ? C21 C22 C23 F1 179.2(14) . . . . ? C21 C22 C23 C24 2(2) . . . . ? F1 C23 C24 C25 -179.9(14) . . . . ? C22 C23 C24 C25 -3(2) . . . . ? C23 C24 C25 F2 -176.7(13) . . . . ? C23 C24 C25 C20 1(2) . . . . ? C21 C20 C25 F2 179.0(13) . . . . ? C19 C20 C25 F2 -1(2) . . . . ? C21 C20 C25 C24 2(2) . . . . ? C19 C20 C25 C24 -178.7(13) . . . . ? N1 C19 C26 C27 -3(2) . . . . ? C20 C19 C26 C27 177.6(14) . . . . ? C19 C26 C27 C28 2(3) . . . . ? C26 C27 C28 C29 -1(3) . . . . ? C27 C28 C29 N1 0(3) . . . . ? C28 C29 N1 C19 -1(2) . . . . ? C28 C29 N1 Pt1 177.0(12) . . . . ? C26 C19 N1 C29 3(2) . . . . ? C20 C19 N1 C29 -178.0(13) . . . . ? C26 C19 N1 Pt1 -175.7(12) . . . . ? C20 C19 N1 Pt1 3.7(15) . . . . ? C12 C7 P1 C1 123.3(11) . . . . ? C8 C7 P1 C1 -61.1(13) . . . . ? C12 C7 P1 C13 -128.6(11) . . . . ? C8 C7 P1 C13 47.0(13) . . . . ? C12 C7 P1 Pt1 -1.7(13) . . . . ? C8 C7 P1 Pt1 173.9(11) . . . . ? C2 C1 P1 C7 2.3(11) . . . . ? C6 C1 P1 C7 178.5(8) . . . . ? C2 C1 P1 C13 -103.8(11) . . . . ? C6 C1 P1 C13 72.3(9) . . . . ? C2 C1 P1 Pt1 129.6(9) . . . . ? C6 C1 P1 Pt1 -54.3(9) . . . . ? C18 C13 P1 C7 -106.2(11) . . . . ? C14 C13 P1 C7 65.2(12) . . . . ? C18 C13 P1 C1 7.4(12) . . . . ? C14 C13 P1 C1 178.8(11) . . . . ? C18 C13 P1 Pt1 129.2(10) . . . . ? C14 C13 P1 Pt1 -59.4(11) . . . . ?