#------------------------------------------------------------------------------ #$Date: 2021-11-06 22:43:10 +0200 (Sat, 06 Nov 2021) $ #$Revision: 270511 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/83/7158321.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_7158321 loop_ _publ_author_name 'Popovics-T\'oth, N\'ora' 'R\'avai, Bettina' 'Tajti, \'Ad\'am' 'Varga, Bence' 'Bagi, P\'eter' 'Perdih, Franc' 'Szab\'o, P\'al Tam\'as' 'Hackler, Jr, L\'aszl\'o' 'Pusk\'as, L\'aszl\'o G' 'B\'alint, Erika' _publ_section_title ; Three-component synthesis, utilization and biological activity of phosphinoyl-functionalized isoindolinones. ; _journal_issue 40 _journal_name_full 'Organic & biomolecular chemistry' _journal_page_first 8754 _journal_page_last 8760 _journal_paper_doi 10.1039/d1ob01610e _journal_volume 19 _journal_year 2021 _chemical_formula_moiety 'C48 H48 Cl2 N2 O2 P2 Pt' _chemical_formula_sum 'C48 H48 Cl2 N2 O2 P2 Pt' _chemical_formula_weight 1012.81 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-07-29 deposited with the CCDC. 2021-09-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 106.630(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.3292(4) _cell_length_b 10.3205(3) _cell_length_c 18.9713(8) _cell_measurement_reflns_used 7629 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 30.1850 _cell_measurement_theta_min 3.1140 _cell_volume 2125.40(14) _computing_cell_refinement 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.4933 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0411 _diffrn_reflns_av_unetI/netI 0.0402 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 17175 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.482 _diffrn_reflns_theta_min 2.445 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 3.544 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.47936 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.583 _exptl_crystal_description plate _exptl_crystal_F_000 1016 _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.934 _refine_diff_density_min -1.234 _refine_diff_density_rms 0.100 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 260 _refine_ls_number_reflns 4870 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.0361 _refine_ls_R_factor_gt 0.0260 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+1.2008P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0559 _refine_ls_wR_factor_ref 0.0614 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3958 _reflns_number_total 4870 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ob01610e2.cif _cod_data_source_block 22 _cod_depositor_comments 'Adding full bibliography for 7158320--7158321.cif.' _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7158321 _shelx_shelxl_version_number 2018/3 _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 0.331 _shelx_estimated_absorpt_t_max 0.765 _shelx_res_file ; TITL moc100.res in P2(1)/n moc100.res created by SHELXL-2018/3 at 11:55:33 on 26-Jan-2021 CELL 0.71073 11.3292 10.3205 18.9713 90 106.63 90 ZERR 2 0.0004 0.0003 0.0008 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl N O P Pt UNIT 96 96 4 4 4 4 2 L.S. 10 PLAN 20 SIZE 0.4 0.4 0.08 TEMP -123 CONF BOND $H fmap 2 acta SHEL 20.4 0.77 REM REM REM WGHT 0.021000 1.200800 FVAR 0.28362 PT1 7 0.500000 0.500000 0.500000 10.50000 0.01880 0.01518 = 0.02200 -0.00051 0.00961 -0.00012 CL1 3 0.633485 0.670820 0.539346 11.00000 0.02627 0.02187 = 0.04926 -0.00995 0.01526 -0.00428 P1 6 0.348773 0.593791 0.542541 11.00000 0.02213 0.01911 = 0.02374 -0.00041 0.00920 -0.00011 O1 5 0.081133 0.833460 0.343559 11.00000 0.05526 0.04398 = 0.04785 0.01890 0.01491 0.01554 N1 4 0.184423 0.660136 0.409422 11.00000 0.03077 0.02952 = 0.02609 0.00469 0.00842 0.00404 C1 1 0.188934 0.588453 0.477052 11.00000 0.02431 0.02116 = 0.02608 -0.00256 0.00643 -0.00185 AFIX 13 H1 2 0.161885 0.496754 0.465328 11.00000 -1.20000 AFIX 0 C2 1 0.096170 0.661422 0.505677 11.00000 0.02033 0.02151 = 0.02977 -0.00594 0.00669 -0.00507 C3 1 0.056575 0.642831 0.567408 11.00000 0.01975 0.03243 = 0.03403 -0.00668 0.00639 -0.00325 AFIX 43 H3 2 0.086696 0.572417 0.599817 11.00000 -1.20000 AFIX 0 C4 1 -0.028676 0.729823 0.581086 11.00000 0.02599 0.04051 = 0.04069 -0.01338 0.01682 -0.00644 AFIX 43 H4 2 -0.055775 0.718983 0.623703 11.00000 -1.20000 AFIX 0 C5 1 -0.074649 0.832234 0.533290 11.00000 0.02503 0.03323 = 0.05802 -0.01736 0.01308 -0.00224 AFIX 43 H5 2 -0.132800 0.890274 0.543438 11.00000 -1.20000 AFIX 0 C6 1 -0.036017 0.849666 0.471260 11.00000 0.02587 0.02891 = 0.04969 -0.00595 0.00573 0.00080 AFIX 43 H6 2 -0.067782 0.918262 0.437819 11.00000 -1.20000 AFIX 0 C7 1 0.049933 0.764709 0.459253 11.00000 0.02412 0.02293 = 0.04021 -0.00293 0.00749 0.00172 C8 1 0.103910 0.762323 0.397458 11.00000 0.03169 0.02714 = 0.03904 0.00377 0.00415 0.00055 C9 1 0.236576 0.615973 0.352038 11.00000 0.03996 0.04179 = 0.02518 0.00735 0.01593 0.00697 AFIX 23 H9A 2 0.315500 0.571025 0.374792 11.00000 -1.20000 H9B 2 0.254003 0.691783 0.324636 11.00000 -1.20000 AFIX 0 C10 1 0.149497 0.524207 0.298660 11.00000 0.05459 0.05511 = 0.03333 -0.00820 0.01632 -0.00656 AFIX 23 H10A 2 0.132248 0.448859 0.326462 11.00000 -1.20000 H10B 2 0.070508 0.569467 0.276551 11.00000 -1.20000 AFIX 0 C11 1 0.199946 0.475451 0.237158 11.00000 0.07067 0.06381 = 0.03399 -0.00716 0.01510 0.01140 AFIX 23 H11A 2 0.280876 0.433964 0.259319 11.00000 -1.20000 H11B 2 0.143564 0.408397 0.208768 11.00000 -1.20000 AFIX 0 C12 1 0.215227 0.580141 0.185157 11.00000 0.08363 0.09226 = 0.03919 0.00952 0.02908 0.01841 AFIX 137 H12A 2 0.248202 0.542322 0.147329 11.00000 -1.50000 H12B 2 0.272323 0.646153 0.212564 11.00000 -1.50000 H12C 2 0.135098 0.620067 0.161742 11.00000 -1.50000 AFIX 0 C13 1 0.360089 0.763991 0.566978 11.00000 0.01644 0.02052 = 0.03496 -0.00166 0.00975 -0.00076 C14 1 0.378464 0.851044 0.515192 11.00000 0.02355 0.02785 = 0.03491 0.00008 0.00980 0.00141 AFIX 43 H14 2 0.394523 0.819613 0.471777 11.00000 -1.20000 AFIX 0 C15 1 0.373537 0.982755 0.526419 11.00000 0.02621 0.02392 = 0.04828 0.00522 0.01450 0.00025 AFIX 43 H15 2 0.383387 1.041545 0.489985 11.00000 -1.20000 AFIX 0 C16 1 0.354402 1.029192 0.590218 11.00000 0.03494 0.02444 = 0.06219 -0.00670 0.01909 0.00194 AFIX 43 H16 2 0.352947 1.119992 0.598149 11.00000 -1.20000 AFIX 0 C17 1 0.337234 0.944224 0.642993 11.00000 0.04520 0.03291 = 0.04837 -0.01294 0.02347 0.00019 AFIX 43 H17 2 0.324519 0.976645 0.687119 11.00000 -1.20000 AFIX 0 C18 1 0.338687 0.811226 0.631119 11.00000 0.03503 0.02973 = 0.03507 -0.00386 0.01692 -0.00106 AFIX 43 H18 2 0.325119 0.752680 0.666655 11.00000 -1.20000 AFIX 0 C19 1 0.339819 0.499595 0.621436 11.00000 0.02413 0.02284 = 0.02078 -0.00158 0.01155 0.00219 C20 1 0.426884 0.518880 0.689008 11.00000 0.03107 0.03576 = 0.02839 0.00099 0.00857 -0.00666 AFIX 43 H20 2 0.485134 0.587052 0.694351 11.00000 -1.20000 AFIX 0 C21 1 0.429992 0.440626 0.748359 11.00000 0.04167 0.04355 = 0.02417 0.00303 0.00281 -0.00659 AFIX 43 H21 2 0.489418 0.455669 0.794354 11.00000 -1.20000 AFIX 0 C22 1 0.346419 0.340038 0.740905 11.00000 0.04184 0.04227 = 0.02720 0.00798 0.01214 -0.00334 AFIX 43 H22 2 0.349296 0.285248 0.781602 11.00000 -1.20000 AFIX 0 C23 1 0.258851 0.319328 0.674302 11.00000 0.03716 0.02937 = 0.03243 0.00037 0.01488 -0.00824 AFIX 43 H23 2 0.199838 0.252076 0.669588 11.00000 -1.20000 AFIX 0 C24 1 0.257259 0.396781 0.614425 11.00000 0.02676 0.02870 = 0.02481 -0.00073 0.00796 -0.00501 AFIX 43 H24 2 0.199397 0.379752 0.568128 11.00000 -1.20000 AFIX 0 HKLF 4 REM moc100.res in P2(1)/n REM wR2 = 0.0614, GooF = S = 1.062, Restrained GooF = 1.062 for all data REM R1 = 0.0260 for 3958 Fo > 4sig(Fo) and 0.0361 for all 4870 data REM 260 parameters refined using 0 restraints END WGHT 0.0210 1.2008 REM Highest difference peak 0.934, deepest hole -1.234, 1-sigma level 0.100 Q1 1 0.3218 0.6390 0.4893 11.00000 0.05 0.93 Q2 1 0.5611 0.5621 0.4967 11.00000 0.05 0.93 Q3 1 0.4390 0.5647 0.5007 11.00000 0.05 0.87 Q4 1 0.4086 0.4986 0.4953 11.00000 0.05 0.84 Q5 1 0.6507 0.5955 0.4574 11.00000 0.05 0.74 Q6 1 0.3604 0.6735 0.4611 11.00000 0.05 0.70 Q7 1 0.6323 0.5805 0.5501 11.00000 0.05 0.53 Q8 1 0.5215 0.5153 0.4516 11.00000 0.05 0.53 Q9 1 0.6218 0.6266 0.5762 11.00000 0.05 0.46 Q10 1 0.3186 0.9052 0.5109 11.00000 0.05 0.45 Q11 1 0.4834 0.6149 0.4630 11.00000 0.05 0.44 Q12 1 0.1224 0.5140 0.6669 11.00000 0.05 0.36 Q13 1 0.5768 0.7368 0.5488 11.00000 0.05 0.36 Q14 1 0.6842 0.6367 0.5124 11.00000 0.05 0.36 Q15 1 0.3894 0.8805 0.6331 11.00000 0.05 0.35 Q16 1 0.6638 0.6967 0.4854 11.00000 0.05 0.34 Q17 1 0.1409 0.6335 0.4903 11.00000 0.05 0.34 Q18 1 0.3686 0.5793 0.4524 11.00000 0.05 0.34 Q19 1 0.1090 0.3850 0.2289 11.00000 0.05 0.33 Q20 1 -0.0589 0.7492 0.5493 11.00000 0.05 0.33 ; _shelx_res_checksum 80382 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.500000 0.500000 0.500000 0.01788(6) Uani 1 2 d S . P . . Cl1 Cl 0.63349(7) 0.67082(7) 0.53935(5) 0.03154(19) Uani 1 1 d . . . . . P1 P 0.34877(7) 0.59379(7) 0.54254(5) 0.02111(17) Uani 1 1 d . . . . . O1 O 0.0811(2) 0.8335(2) 0.34356(15) 0.0490(7) Uani 1 1 d . . . . . N1 N 0.1844(2) 0.6601(2) 0.40942(15) 0.0287(6) Uani 1 1 d . . . . . C1 C 0.1889(3) 0.5885(3) 0.47705(17) 0.0240(7) Uani 1 1 d . . . . . H1 H 0.161885 0.496754 0.465328 0.029 Uiso 1 1 calc R U . . . C2 C 0.0962(3) 0.6614(3) 0.50568(18) 0.0240(7) Uani 1 1 d . . . . . C3 C 0.0566(3) 0.6428(3) 0.56741(19) 0.0290(7) Uani 1 1 d . . . . . H3 H 0.086696 0.572417 0.599817 0.035 Uiso 1 1 calc R U . . . C4 C -0.0287(3) 0.7298(3) 0.5811(2) 0.0342(8) Uani 1 1 d . . . . . H4 H -0.055775 0.718983 0.623703 0.041 Uiso 1 1 calc R U . . . C5 C -0.0746(3) 0.8322(3) 0.5333(2) 0.0385(9) Uani 1 1 d . . . . . H5 H -0.132800 0.890274 0.543438 0.046 Uiso 1 1 calc R U . . . C6 C -0.0360(3) 0.8497(3) 0.4713(2) 0.0359(8) Uani 1 1 d . . . . . H6 H -0.067782 0.918262 0.437819 0.043 Uiso 1 1 calc R U . . . C7 C 0.0499(3) 0.7647(3) 0.4593(2) 0.0294(7) Uani 1 1 d . . . . . C8 C 0.1039(3) 0.7623(3) 0.3975(2) 0.0339(8) Uani 1 1 d . . . . . C9 C 0.2366(3) 0.6160(3) 0.35204(19) 0.0343(8) Uani 1 1 d . . . . . H9A H 0.315500 0.571025 0.374792 0.041 Uiso 1 1 calc R U . . . H9B H 0.254003 0.691783 0.324636 0.041 Uiso 1 1 calc R U . . . C10 C 0.1495(4) 0.5242(4) 0.2987(2) 0.0469(10) Uani 1 1 d . . . . . H10A H 0.132248 0.448859 0.326462 0.056 Uiso 1 1 calc R U . . . H10B H 0.070508 0.569467 0.276551 0.056 Uiso 1 1 calc R U . . . C11 C 0.1999(5) 0.4755(4) 0.2372(2) 0.0561(12) Uani 1 1 d . . . . . H11A H 0.280876 0.433964 0.259319 0.067 Uiso 1 1 calc R U . . . H11B H 0.143564 0.408397 0.208768 0.067 Uiso 1 1 calc R U . . . C12 C 0.2152(5) 0.5801(5) 0.1852(3) 0.0693(14) Uani 1 1 d . . . . . H12A H 0.248202 0.542322 0.147329 0.104 Uiso 1 1 calc R U . . . H12B H 0.272323 0.646153 0.212564 0.104 Uiso 1 1 calc R U . . . H12C H 0.135098 0.620067 0.161742 0.104 Uiso 1 1 calc R U . . . C13 C 0.3601(3) 0.7640(3) 0.56698(18) 0.0235(7) Uani 1 1 d . . . . . C14 C 0.3785(3) 0.8510(3) 0.51519(19) 0.0285(7) Uani 1 1 d . . . . . H14 H 0.394523 0.819613 0.471777 0.034 Uiso 1 1 calc R U . . . C15 C 0.3735(3) 0.9828(3) 0.5264(2) 0.0320(8) Uani 1 1 d . . . . . H15 H 0.383387 1.041545 0.489985 0.038 Uiso 1 1 calc R U . . . C16 C 0.3544(3) 1.0292(3) 0.5902(2) 0.0394(9) Uani 1 1 d . . . . . H16 H 0.352947 1.119992 0.598149 0.047 Uiso 1 1 calc R U . . . C17 C 0.3372(3) 0.9442(3) 0.6430(2) 0.0401(9) Uani 1 1 d . . . . . H17 H 0.324519 0.976645 0.687119 0.048 Uiso 1 1 calc R U . . . C18 C 0.3387(3) 0.8112(3) 0.63112(19) 0.0318(8) Uani 1 1 d . . . . . H18 H 0.325119 0.752680 0.666655 0.038 Uiso 1 1 calc R U . . . C19 C 0.3398(3) 0.4996(2) 0.62144(18) 0.0215(6) Uani 1 1 d . . . . . C20 C 0.4269(3) 0.5189(3) 0.6890(2) 0.0317(8) Uani 1 1 d . . . . . H20 H 0.485134 0.587052 0.694351 0.038 Uiso 1 1 calc R U . . . C21 C 0.4300(3) 0.4406(3) 0.7484(2) 0.0378(8) Uani 1 1 d . . . . . H21 H 0.489418 0.455669 0.794354 0.045 Uiso 1 1 calc R U . . . C22 C 0.3464(3) 0.3400(3) 0.7409(2) 0.0366(8) Uani 1 1 d . . . . . H22 H 0.349296 0.285248 0.781602 0.044 Uiso 1 1 calc R U . . . C23 C 0.2589(3) 0.3193(3) 0.67430(19) 0.0320(8) Uani 1 1 d . . . . . H23 H 0.199838 0.252076 0.669588 0.038 Uiso 1 1 calc R U . . . C24 C 0.2573(3) 0.3968(3) 0.61443(18) 0.0266(7) Uani 1 1 d . . . . . H24 H 0.199397 0.379752 0.568128 0.032 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 0.01880(9) 0.01518(8) 0.02200(10) -0.00051(6) 0.00961(7) -0.00012(6) Cl1 0.0263(4) 0.0219(4) 0.0493(6) -0.0099(3) 0.0153(4) -0.0043(3) P1 0.0221(4) 0.0191(3) 0.0237(4) -0.0004(3) 0.0092(3) -0.0001(3) O1 0.0553(17) 0.0440(14) 0.0479(18) 0.0189(13) 0.0149(14) 0.0155(13) N1 0.0308(15) 0.0295(14) 0.0261(16) 0.0047(11) 0.0084(12) 0.0040(12) C1 0.0243(15) 0.0212(14) 0.0261(18) -0.0026(12) 0.0064(13) -0.0018(13) C2 0.0203(15) 0.0215(14) 0.0298(19) -0.0059(13) 0.0067(13) -0.0051(13) C3 0.0198(15) 0.0324(17) 0.034(2) -0.0067(14) 0.0064(14) -0.0033(14) C4 0.0260(17) 0.0405(19) 0.041(2) -0.0134(16) 0.0168(16) -0.0064(16) C5 0.0250(17) 0.0332(18) 0.058(3) -0.0174(18) 0.0131(18) -0.0022(15) C6 0.0259(17) 0.0289(18) 0.050(2) -0.0060(16) 0.0057(17) 0.0008(15) C7 0.0241(16) 0.0229(15) 0.040(2) -0.0029(14) 0.0075(15) 0.0017(14) C8 0.0317(18) 0.0271(16) 0.039(2) 0.0038(15) 0.0042(16) 0.0006(15) C9 0.0400(19) 0.0418(19) 0.025(2) 0.0074(15) 0.0159(16) 0.0070(16) C10 0.055(3) 0.055(2) 0.033(2) -0.0082(18) 0.016(2) -0.007(2) C11 0.071(3) 0.064(3) 0.034(3) -0.007(2) 0.015(2) 0.011(2) C12 0.084(3) 0.092(4) 0.039(3) 0.010(3) 0.029(3) 0.018(3) C13 0.0164(14) 0.0205(14) 0.035(2) -0.0017(13) 0.0097(14) -0.0008(12) C14 0.0236(16) 0.0279(16) 0.035(2) 0.0001(14) 0.0098(15) 0.0014(13) C15 0.0262(17) 0.0239(16) 0.048(2) 0.0052(14) 0.0145(17) 0.0002(13) C16 0.035(2) 0.0244(16) 0.062(3) -0.0067(17) 0.0191(19) 0.0019(15) C17 0.045(2) 0.0329(18) 0.048(3) -0.0129(17) 0.0235(19) 0.0002(17) C18 0.0350(18) 0.0297(17) 0.035(2) -0.0039(14) 0.0169(16) -0.0011(15) C19 0.0241(16) 0.0228(15) 0.0208(17) -0.0016(12) 0.0115(13) 0.0022(12) C20 0.0311(18) 0.0358(18) 0.028(2) 0.0010(14) 0.0086(16) -0.0067(15) C21 0.042(2) 0.044(2) 0.024(2) 0.0030(16) 0.0028(16) -0.0066(18) C22 0.042(2) 0.042(2) 0.027(2) 0.0080(15) 0.0121(17) -0.0033(17) C23 0.0372(19) 0.0294(16) 0.032(2) 0.0004(15) 0.0149(16) -0.0082(15) C24 0.0268(16) 0.0287(16) 0.0248(18) -0.0007(13) 0.0080(14) -0.0050(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Cl1 Pt1 Cl1 180.0 . 3_666 ? Cl1 Pt1 P1 92.86(3) . . ? Cl1 Pt1 P1 87.14(3) 3_666 . ? Cl1 Pt1 P1 87.14(3) . 3_666 ? Cl1 Pt1 P1 92.86(3) 3_666 3_666 ? P1 Pt1 P1 180.0 . 3_666 ? C19 P1 C13 108.99(14) . . ? C19 P1 C1 105.01(14) . . ? C13 P1 C1 100.47(13) . . ? C19 P1 Pt1 106.67(10) . . ? C13 P1 Pt1 119.43(10) . . ? C1 P1 Pt1 115.33(10) . . ? C8 N1 C9 120.8(3) . . ? C8 N1 C1 112.8(3) . . ? C9 N1 C1 125.2(3) . . ? N1 C1 C2 102.0(2) . . ? N1 C1 P1 110.4(2) . . ? C2 C1 P1 112.6(2) . . ? N1 C1 H1 110.5 . . ? C2 C1 H1 110.5 . . ? P1 C1 H1 110.5 . . ? C3 C2 C7 119.3(3) . . ? C3 C2 C1 131.4(3) . . ? C7 C2 C1 109.2(3) . . ? C2 C3 C4 118.5(3) . . ? C2 C3 H3 120.7 . . ? C4 C3 H3 120.7 . . ? C5 C4 C3 121.1(3) . . ? C5 C4 H4 119.4 . . ? C3 C4 H4 119.4 . . ? C6 C5 C4 120.2(3) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C7 C6 C5 118.0(3) . . ? C7 C6 H6 121.0 . . ? C5 C6 H6 121.0 . . ? C6 C7 C2 122.8(3) . . ? C6 C7 C8 128.2(3) . . ? C2 C7 C8 109.0(3) . . ? O1 C8 N1 124.8(3) . . ? O1 C8 C7 128.3(3) . . ? N1 C8 C7 106.9(3) . . ? N1 C9 C10 111.6(3) . . ? N1 C9 H9A 109.3 . . ? C10 C9 H9A 109.3 . . ? N1 C9 H9B 109.3 . . ? C10 C9 H9B 109.3 . . ? H9A C9 H9B 108.0 . . ? C11 C10 C9 113.6(4) . . ? C11 C10 H10A 108.8 . . ? C9 C10 H10A 108.8 . . ? C11 C10 H10B 108.8 . . ? C9 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? C12 C11 C10 113.8(4) . . ? C12 C11 H11A 108.8 . . ? C10 C11 H11A 108.8 . . ? C12 C11 H11B 108.8 . . ? C10 C11 H11B 108.8 . . ? H11A C11 H11B 107.7 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C18 119.3(3) . . ? C14 C13 P1 117.4(2) . . ? C18 C13 P1 123.0(2) . . ? C15 C14 C13 120.5(3) . . ? C15 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C16 C15 C14 120.2(3) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C15 C16 C17 120.4(3) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C16 C17 C18 119.8(4) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C17 C18 C13 119.9(3) . . ? C17 C18 H18 120.0 . . ? C13 C18 H18 120.0 . . ? C20 C19 C24 118.4(3) . . ? C20 C19 P1 119.5(2) . . ? C24 C19 P1 121.6(3) . . ? C21 C20 C19 121.0(3) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C20 C21 C22 119.9(3) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C23 C22 C21 120.0(3) . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C22 C23 C24 119.9(3) . . ? C22 C23 H23 120.1 . . ? C24 C23 H23 120.1 . . ? C23 C24 C19 120.6(3) . . ? C23 C24 H24 119.7 . . ? C19 C24 H24 119.7 . . ? 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 Pt1 Cl1 2.3035(7) . ? Pt1 Cl1 2.3035(7) 3_666 ? Pt1 P1 2.3054(7) . ? Pt1 P1 2.3054(7) 3_666 ? P1 C19 1.812(3) . ? P1 C13 1.812(3) . ? P1 C1 1.881(3) . ? O1 C8 1.225(4) . ? N1 C8 1.370(4) . ? N1 C9 1.453(4) . ? N1 C1 1.469(4) . ? C1 C2 1.514(4) . ? C1 H1 1.0000 . ? C2 C3 1.382(4) . ? C2 C7 1.386(4) . ? C3 C4 1.396(4) . ? C3 H3 0.9500 . ? C4 C5 1.393(5) . ? C4 H4 0.9500 . ? C5 C6 1.380(5) . ? C5 H5 0.9500 . ? C6 C7 1.377(4) . ? C6 H6 0.9500 . ? C7 C8 1.469(5) . ? C9 C10 1.524(5) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.524(6) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.506(6) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.390(4) . ? C13 C18 1.395(4) . ? C14 C15 1.380(4) . ? C14 H14 0.9500 . ? C15 C16 1.375(5) . ? C15 H15 0.9500 . ? C16 C17 1.386(6) . ? C16 H16 0.9500 . ? C17 C18 1.392(4) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.390(5) . ? C19 C24 1.395(4) . ? C20 C21 1.378(5) . ? C20 H20 0.9500 . ? C21 C22 1.385(5) . ? C21 H21 0.9500 . ? C22 C23 1.382(5) . ? C22 H22 0.9500 . ? C23 C24 1.385(4) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? 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 C8 N1 C1 C2 0.7(3) . . . . ? C9 N1 C1 C2 -166.6(3) . . . . ? C8 N1 C1 P1 -119.2(2) . . . . ? C9 N1 C1 P1 73.5(3) . . . . ? C19 P1 C1 N1 -178.9(2) . . . . ? C13 P1 C1 N1 68.0(2) . . . . ? Pt1 P1 C1 N1 -61.8(2) . . . . ? C19 P1 C1 C2 67.7(2) . . . . ? C13 P1 C1 C2 -45.3(2) . . . . ? Pt1 P1 C1 C2 -175.15(17) . . . . ? N1 C1 C2 C3 179.7(3) . . . . ? P1 C1 C2 C3 -62.0(4) . . . . ? N1 C1 C2 C7 -1.9(3) . . . . ? P1 C1 C2 C7 116.4(3) . . . . ? C7 C2 C3 C4 -0.4(4) . . . . ? C1 C2 C3 C4 177.9(3) . . . . ? C2 C3 C4 C5 0.9(5) . . . . ? C3 C4 C5 C6 -0.2(5) . . . . ? C4 C5 C6 C7 -1.1(5) . . . . ? C5 C6 C7 C2 1.7(5) . . . . ? C5 C6 C7 C8 179.3(3) . . . . ? C3 C2 C7 C6 -1.0(5) . . . . ? C1 C2 C7 C6 -179.6(3) . . . . ? C3 C2 C7 C8 -179.0(3) . . . . ? C1 C2 C7 C8 2.4(4) . . . . ? C9 N1 C8 O1 -9.4(5) . . . . ? C1 N1 C8 O1 -177.4(3) . . . . ? C9 N1 C8 C7 168.6(3) . . . . ? C1 N1 C8 C7 0.7(4) . . . . ? C6 C7 C8 O1 -1.9(6) . . . . ? C2 C7 C8 O1 176.0(4) . . . . ? C6 C7 C8 N1 -179.8(3) . . . . ? C2 C7 C8 N1 -1.9(4) . . . . ? C8 N1 C9 C10 -83.3(4) . . . . ? C1 N1 C9 C10 83.1(4) . . . . ? N1 C9 C10 C11 179.8(3) . . . . ? C9 C10 C11 C12 -65.6(5) . . . . ? C19 P1 C13 C14 174.6(2) . . . . ? C1 P1 C13 C14 -75.4(3) . . . . ? Pt1 P1 C13 C14 51.8(3) . . . . ? C19 P1 C13 C18 -12.2(3) . . . . ? C1 P1 C13 C18 97.9(3) . . . . ? Pt1 P1 C13 C18 -135.0(2) . . . . ? C18 C13 C14 C15 -1.1(5) . . . . ? P1 C13 C14 C15 172.4(3) . . . . ? C13 C14 C15 C16 2.2(5) . . . . ? C14 C15 C16 C17 -1.4(5) . . . . ? C15 C16 C17 C18 -0.4(5) . . . . ? C16 C17 C18 C13 1.4(5) . . . . ? C14 C13 C18 C17 -0.7(5) . . . . ? P1 C13 C18 C17 -173.8(3) . . . . ? C13 P1 C19 C20 -51.3(3) . . . . ? C1 P1 C19 C20 -158.2(2) . . . . ? Pt1 P1 C19 C20 78.9(2) . . . . ? C13 P1 C19 C24 136.8(2) . . . . ? C1 P1 C19 C24 29.9(3) . . . . ? Pt1 P1 C19 C24 -93.0(2) . . . . ? C24 C19 C20 C21 -1.6(5) . . . . ? P1 C19 C20 C21 -173.7(3) . . . . ? C19 C20 C21 C22 0.8(5) . . . . ? C20 C21 C22 C23 -0.9(5) . . . . ? C21 C22 C23 C24 2.0(5) . . . . ? C22 C23 C24 C19 -2.9(5) . . . . ? C20 C19 C24 C23 2.7(5) . . . . ? P1 C19 C24 C23 174.6(2) . . . . ?