#------------------------------------------------------------------------------ #$Date: 2020-05-19 04:38:53 +0300 (Tue, 19 May 2020) $ #$Revision: 252160 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240551.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_7240551 loop_ _publ_author_name 'Suslonov, Vitalii V.' 'Eliseeva, Anastasiya A.' 'Novikov, Alexander S.' 'Ivanov, Daniil M.' 'Dubovtsev, Alexey Yu.' 'Bokach, Nadezhda A.' 'Kukushkin, Vadim Yu.' _publ_section_title ; Tetrachloroplatinate(II) Anion as a Square-planar Tecton for Crystal Engineering Involving Halogen Bonding ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00576B _journal_year 2020 _chemical_formula_moiety 'Cl4 Pt, 2(C19 H17 I P)' _chemical_formula_sum 'C38 H34 Cl4 I2 P2 Pt' _chemical_formula_weight 1143.28 _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 _atom_sites_solution_primary iterative _audit_creation_date 2020-02-21 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-03-10 deposited with the CCDC. 2020-05-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 119.538(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.3265(6) _cell_length_b 13.0690(3) _cell_length_c 18.5735(6) _cell_measurement_reflns_used 6914 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.0160 _cell_measurement_theta_min 2.9590 _cell_volume 3870.3(3) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution ; Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008; Palatinus et al., 2012) ; _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 16.2096 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -22.00 13.00 1.0000 18.0000 omega____ theta____ kappa____ phi______ frames - -20.2468 -99.0000 -150.0000 35 #__ type_ start__ end____ width___ exp.time_ 2 omega -14.00 48.00 1.0000 18.0000 omega____ theta____ kappa____ phi______ frames - -20.2468 57.0000 -90.0000 62 #__ type_ start__ end____ width___ exp.time_ 3 omega -70.00 -25.00 1.0000 18.0000 omega____ theta____ kappa____ phi______ frames - -20.2468 -57.0000 90.0000 45 #__ type_ start__ end____ width___ exp.time_ 4 omega -41.00 36.00 1.0000 18.0000 omega____ theta____ kappa____ phi______ frames - -20.2468 19.0000 -150.0000 77 ; _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0205631000 _diffrn_orient_matrix_UB_12 0.0479617000 _diffrn_orient_matrix_UB_13 -0.0129330000 _diffrn_orient_matrix_UB_21 -0.0285579000 _diffrn_orient_matrix_UB_22 -0.0148085000 _diffrn_orient_matrix_UB_23 0.0134856000 _diffrn_orient_matrix_UB_31 0.0272382000 _diffrn_orient_matrix_UB_32 0.0205877000 _diffrn_orient_matrix_UB_33 0.0397139000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0304 _diffrn_reflns_av_unetI/netI 0.0504 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 16758 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.500 _diffrn_reflns_theta_min 2.715 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 5.607 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.70290 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear dark red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.962 _exptl_crystal_description prism _exptl_crystal_F_000 2176 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 2.872 _refine_diff_density_min -1.644 _refine_diff_density_rms 0.171 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.182 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 424 _refine_ls_number_reflns 8873 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.182 _refine_ls_R_factor_all 0.0534 _refine_ls_R_factor_gt 0.0456 _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^)+(0.0183P)^2^+23.7551P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0944 _refine_ls_wR_factor_ref 0.0976 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7905 _reflns_number_total 8873 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00576b2.cif _cod_data_source_block Ph3PCH2I_PtCl4 _cod_original_cell_volume 3870.3(2) _cod_database_code 7240551 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'C22 I2 N2 O2 Pt' _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_max 0.400 _shelx_estimated_absorpt_t_min 0.400 _reflns_odcompleteness_completeness 99.82 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 27.50 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C1A(H1AA,H1AB), C1(H1A,H1B) 2.b Aromatic/amide H refined with riding coordinates: C4A(H4A), C3A(H3A), C13(H13), C12(H12), C18(H18), C10A(H10A), C5A(H5A), C11A(H11A), C11(H11), C7A(H7A), C10(H10), C6A(H6A), C9A(H9A), C13A(H13A), C19(H19), C4(H4), C9(H9), C3(H3), C7(H7), C19A(H19A), C17A(H17A), C16A(H16A), C15A(H15A), C18A(H18A), C15(H15), C12A(H12A), C17(H17), C6(H6), C5(H5), C16(H16) ; _shelx_res_file ; 10622-13309_svv016_meno2.res created by SHELXL-2014/7 TITL CF solution in P21/c CELL 0.71073 18.32647 13.068992 18.573473 90 119.538 90 ZERR 4 0.000588 0.000261 0.000592 0 0.0043 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl I P Pt UNIT 152 136 16 8 8 4 L.S. 4 PLAN 25 SIZE 0.2 0.2 0.2 TEMP -173(2) BOND fmap 2 acta OMIT -4 55 OMIT -5 1 1 OMIT 3 1 1 OMIT 1 2 2 OMIT 6 2 3 OMIT 1 7 3 REM REM REM WGHT 0.018300 23.755098 FVAR 1.13310 PT1 6 0.245418 0.419604 0.002582 11.00000 0.01671 0.01520 = 0.02522 0.00705 0.01356 0.00507 I1 4 0.144516 0.130412 0.170019 11.00000 0.02623 0.02079 = 0.02819 0.00280 0.01796 -0.00447 I1A 4 0.392472 0.481916 0.344270 11.00000 0.03849 0.03624 = 0.04118 -0.01327 0.02148 0.00759 CL4 3 0.247341 0.548737 0.090016 11.00000 0.02220 0.01755 = 0.02888 0.00567 0.01542 0.00524 CL3 3 0.266788 0.540844 -0.076828 11.00000 0.02026 0.01907 = 0.02517 0.00815 0.01288 0.00373 CL1 3 0.228806 0.298899 0.084505 11.00000 0.02652 0.01802 = 0.03435 0.00926 0.02205 0.00552 CL2 3 0.239468 0.289009 -0.085028 11.00000 0.03251 0.01812 = 0.02681 0.00721 0.01728 0.00574 P1A 5 0.501931 0.338352 0.288050 11.00000 0.02067 0.01560 = 0.02124 0.00102 0.01283 0.00045 P1 5 0.012321 -0.003150 0.203526 11.00000 0.02022 0.01173 = 0.01822 -0.00069 0.01264 -0.00189 C4A 1 0.534343 0.064474 0.400548 11.00000 0.03157 0.01776 = 0.02219 -0.00302 0.01011 0.00304 AFIX 43 H4A 2 0.578163 0.015795 0.427136 11.00000 -1.20000 AFIX 0 C3A 1 0.547481 0.152563 0.367967 11.00000 0.01745 0.02467 = 0.02496 -0.00385 0.01395 -0.00008 AFIX 43 H3A 2 0.600429 0.165144 0.372004 11.00000 -1.20000 AFIX 0 C13 1 -0.106542 -0.049814 0.250292 11.00000 0.02148 0.01862 = 0.02090 -0.00288 0.01120 -0.00636 AFIX 43 H13 2 -0.147555 -0.042202 0.193628 11.00000 -1.20000 AFIX 0 C12 1 -0.129730 -0.079005 0.307648 11.00000 0.02321 0.02554 = 0.03528 0.00225 0.01903 -0.00414 AFIX 43 H12 2 -0.187157 -0.091594 0.290071 11.00000 -1.20000 AFIX 0 C18 1 -0.007636 -0.283748 0.102798 11.00000 0.03504 0.01753 = 0.01570 -0.00399 0.00842 -0.00515 AFIX 43 H18 2 -0.051533 -0.328501 0.067146 11.00000 -1.20000 AFIX 0 C10A 1 0.683339 0.453457 0.506162 11.00000 0.02253 0.04463 = 0.04123 -0.02298 0.01622 -0.00981 AFIX 43 H10A 2 0.709215 0.437123 0.563365 11.00000 -1.20000 AFIX 0 C5A 1 0.456042 0.046946 0.394312 11.00000 0.03929 0.01769 = 0.02225 -0.00153 0.01672 -0.00474 AFIX 43 H5A 2 0.447817 -0.013001 0.418366 11.00000 -1.20000 AFIX 0 C11A 1 0.705209 0.542254 0.481938 11.00000 0.02518 0.03339 = 0.08320 -0.03412 0.02281 -0.00934 AFIX 43 H11A 2 0.743600 0.588683 0.522124 11.00000 -1.20000 AFIX 0 C11 1 -0.070785 -0.090129 0.389981 11.00000 0.02310 0.02391 = 0.03026 0.00683 0.01762 -0.00129 AFIX 43 H11 2 -0.087728 -0.110690 0.428593 11.00000 -1.20000 AFIX 0 C7A 1 0.404019 0.204658 0.321417 11.00000 0.01905 0.01596 = 0.02498 -0.00121 0.01030 -0.00088 AFIX 43 H7A 2 0.359841 0.252763 0.294263 11.00000 -1.20000 AFIX 0 C1A 1 0.411113 0.421812 0.247808 11.00000 0.03710 0.02043 = 0.02999 -0.00113 0.02066 0.00235 AFIX 23 H1AA 2 0.360625 0.383051 0.208459 11.00000 -1.20000 H1AB 2 0.418747 0.479050 0.217228 11.00000 -1.20000 AFIX 0 C8A 1 0.588011 0.409238 0.364792 11.00000 0.02979 0.01806 = 0.03603 -0.00753 0.02284 -0.00429 C10 1 0.013744 -0.071281 0.416828 11.00000 0.02478 0.02411 = 0.02001 0.00290 0.01184 0.00197 AFIX 43 H10 2 0.054312 -0.078164 0.473708 11.00000 -1.20000 AFIX 0 C6A 1 0.390258 0.115295 0.353745 11.00000 0.02739 0.02237 = 0.03305 -0.01004 0.02042 -0.01196 AFIX 43 H6A 2 0.336814 0.101386 0.348128 11.00000 -1.20000 AFIX 0 C9A 1 0.624595 0.387678 0.449054 11.00000 0.04020 0.03522 = 0.03939 -0.01224 0.03098 -0.01524 AFIX 43 H9A 2 0.609023 0.327673 0.467066 11.00000 -1.20000 AFIX 0 C2 1 -0.067641 0.065556 0.117282 11.00000 0.01981 0.01460 = 0.02206 0.00242 0.01213 0.00090 C1 1 0.102206 0.078154 0.252966 11.00000 0.02868 0.01350 = 0.02467 0.00131 0.01864 0.00147 AFIX 23 H1A 2 0.148309 0.040440 0.299278 11.00000 -1.20000 H1B 2 0.088360 0.138186 0.276489 11.00000 -1.20000 AFIX 0 C13A 1 0.612212 0.497818 0.339529 11.00000 0.02751 0.02263 = 0.05092 0.00821 0.01787 0.00418 AFIX 43 H13A 2 0.588422 0.512547 0.282222 11.00000 -1.20000 AFIX 0 C19 1 -0.025717 -0.188373 0.122093 11.00000 0.02476 0.02026 = 0.02093 0.00287 0.01120 0.00154 AFIX 43 H19 2 -0.082483 -0.167742 0.100023 11.00000 -1.20000 AFIX 0 C4 1 -0.140720 0.108760 -0.027185 11.00000 0.03794 0.03066 = 0.02412 0.01018 0.01850 0.00678 AFIX 43 H4 2 -0.156115 0.093105 -0.082842 11.00000 -1.20000 AFIX 0 C2A 1 0.481793 0.224047 0.328538 11.00000 0.02034 0.01423 = 0.01518 -0.00278 0.00897 -0.00413 C8 1 -0.022033 -0.031669 0.276757 11.00000 0.02223 0.00848 = 0.02224 0.00072 0.01432 0.00118 C9 1 0.038247 -0.042359 0.359821 11.00000 0.01780 0.01665 = 0.02279 0.00118 0.01175 0.00107 AFIX 43 H9 2 0.095707 -0.029981 0.377422 11.00000 -1.20000 AFIX 0 C3 1 -0.087029 0.043326 0.036298 11.00000 0.02490 0.01981 = 0.02585 0.00734 0.01724 0.00618 AFIX 43 H3 2 -0.064070 -0.015345 0.024590 11.00000 -1.20000 AFIX 0 C7 1 -0.099857 0.153604 0.133931 11.00000 0.02702 0.02293 = 0.02785 -0.00354 0.01716 -0.00002 AFIX 43 H7 2 -0.085921 0.168995 0.189246 11.00000 -1.20000 AFIX 0 C19A 1 0.602988 0.305982 0.216306 11.00000 0.03434 0.02392 = 0.03222 0.00444 0.02095 0.00604 AFIX 43 H19A 2 0.649861 0.317292 0.269664 11.00000 -1.20000 AFIX 0 C17A 1 0.544659 0.269189 0.071390 11.00000 0.05828 0.03305 = 0.03824 0.01069 0.03595 0.02385 AFIX 43 H17A 2 0.552492 0.257065 0.025219 11.00000 -1.20000 AFIX 0 C14A 1 0.521448 0.307560 0.204445 11.00000 0.03599 0.01679 = 0.02905 0.00606 0.02406 0.00551 C16A 1 0.464920 0.268162 0.060301 11.00000 0.05219 0.02264 = 0.02499 0.00266 0.01966 0.00934 AFIX 43 H16A 2 0.418562 0.253683 0.007277 11.00000 -1.20000 AFIX 0 C15A 1 0.451872 0.288331 0.126726 11.00000 0.03597 0.01906 = 0.02645 0.00122 0.01799 0.00364 AFIX 43 H15A 2 0.396784 0.289020 0.119409 11.00000 -1.20000 AFIX 0 C18A 1 0.614339 0.287508 0.148426 11.00000 0.04902 0.03965 = 0.06178 0.02767 0.04633 0.02670 AFIX 43 H18A 2 0.669056 0.287454 0.154801 11.00000 -1.20000 AFIX 0 C15 1 0.121989 -0.154066 0.208850 11.00000 0.02084 0.01761 = 0.01993 -0.00020 0.01136 -0.00412 AFIX 43 H15 2 0.166022 -0.110337 0.245780 11.00000 -1.20000 AFIX 0 C14 1 0.038268 -0.122534 0.173379 11.00000 0.02763 0.01254 = 0.01915 0.00142 0.01844 0.00448 C12A 1 0.670270 0.563719 0.397212 11.00000 0.02828 0.01664 = 0.09101 -0.00909 0.02494 -0.00714 AFIX 43 H12A 2 0.686626 0.623528 0.379714 11.00000 -1.20000 AFIX 0 C17 1 0.076458 -0.313530 0.136609 11.00000 0.04397 0.01040 = 0.02382 0.00311 0.02051 0.00518 AFIX 43 H17 2 0.089609 -0.378352 0.122801 11.00000 -1.20000 AFIX 0 C6 1 -0.151468 0.218018 0.071012 11.00000 0.02752 0.01796 = 0.04105 0.00413 0.01655 0.00386 AFIX 43 H6 2 -0.173495 0.277721 0.082518 11.00000 -1.20000 AFIX 0 C5 1 -0.171416 0.195232 -0.010090 11.00000 0.03021 0.02692 = 0.03415 0.01100 0.01556 0.00649 AFIX 43 H5 2 -0.206595 0.240147 -0.053760 11.00000 -1.20000 AFIX 0 C16 1 0.139814 -0.249950 0.189382 11.00000 0.03187 0.01243 = 0.02779 0.00502 0.02143 0.00820 AFIX 43 H16 2 0.196459 -0.271727 0.212852 11.00000 -1.20000 AFIX 0 HKLF 4 REM CF solution in P21/c REM R1 = 0.0456 for 7905 Fo > 4sig(Fo) and 0.0534 for all 8873 data REM 424 parameters refined using 0 restraints END WGHT 0.0183 23.7533 REM Highest difference peak 2.872, deepest hole -1.644, 1-sigma level 0.171 Q1 1 0.3650 0.4117 0.3491 11.00000 0.05 2.87 Q2 1 0.2394 0.4182 -0.0492 11.00000 0.05 1.58 Q3 1 0.2458 0.4208 0.0516 11.00000 0.05 1.57 Q4 1 0.1457 0.1295 0.2214 11.00000 0.05 1.43 Q5 1 0.3908 0.4845 0.2884 11.00000 0.05 1.26 Q6 1 0.1836 0.0826 0.1960 11.00000 0.05 0.85 Q7 1 0.2495 0.3720 0.0016 11.00000 0.05 0.85 Q8 1 0.2912 0.3866 0.0300 11.00000 0.05 0.85 Q9 1 0.2898 0.4303 0.0318 11.00000 0.05 0.85 Q10 1 0.1127 -0.2816 0.1386 11.00000 0.05 0.84 Q11 1 0.1899 0.1387 0.2078 11.00000 0.05 0.82 Q12 1 0.3170 0.3636 0.3096 11.00000 0.05 0.80 Q13 1 0.0623 0.0100 0.2394 11.00000 0.05 0.79 Q14 1 0.4476 0.4838 0.3917 11.00000 0.05 0.75 Q15 1 0.1431 0.0804 0.1596 11.00000 0.05 0.74 Q16 1 0.1884 0.4087 0.0601 11.00000 0.05 0.74 Q17 1 0.3238 0.4683 0.0618 11.00000 0.05 0.72 Q18 1 0.3010 0.3209 -0.0568 11.00000 0.05 0.69 Q19 1 0.3890 0.4605 0.4035 11.00000 0.05 0.68 Q20 1 0.3501 0.1317 0.2930 11.00000 0.05 0.68 Q21 1 0.1444 0.1226 0.1183 11.00000 0.05 0.68 Q22 1 0.1863 0.0166 0.1700 11.00000 0.05 0.67 Q23 1 0.4220 0.3942 0.3709 11.00000 0.05 0.67 Q24 1 0.4834 0.5375 0.2999 11.00000 0.05 0.65 Q25 1 0.1279 0.0382 0.2028 11.00000 0.05 0.65 ; _shelx_res_checksum 23257 _olex2_date_sample_data_collection 1561033871.16 _olex2_submission_special_instructions 'No special instructions were received' 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 0.24542(2) 0.41960(2) 0.00258(2) 0.01764(7) Uani 1 1 d . . . . . I1 I 0.14452(3) 0.13041(3) 0.17002(3) 0.02310(11) Uani 1 1 d . . . . . I1A I 0.39247(3) 0.48192(4) 0.34427(3) 0.03783(14) Uani 1 1 d . . . . . Cl4 Cl 0.24734(10) 0.54874(12) 0.09002(10) 0.0216(3) Uani 1 1 d . . . . . Cl3 Cl 0.26679(10) 0.54084(12) -0.07683(10) 0.0208(3) Uani 1 1 d . . . . . Cl1 Cl 0.22881(11) 0.29890(12) 0.08451(10) 0.0232(3) Uani 1 1 d . . . . . Cl2 Cl 0.23947(11) 0.28901(12) -0.08503(10) 0.0247(3) Uani 1 1 d . . . . . P1A P 0.50193(11) 0.33835(13) 0.28805(10) 0.0181(3) Uani 1 1 d . . . . . P1 P 0.01232(11) -0.00315(12) 0.20353(10) 0.0154(3) Uani 1 1 d . . . . . C4A C 0.5343(5) 0.0645(5) 0.4005(4) 0.0252(15) Uani 1 1 d . . . . . H4A H 0.5782 0.0158 0.4271 0.030 Uiso 1 1 calc R . . . . C3A C 0.5475(4) 0.1526(5) 0.3680(4) 0.0208(14) Uani 1 1 d . . . . . H3A H 0.6004 0.1651 0.3720 0.025 Uiso 1 1 calc R . . . . C13 C -0.1065(4) -0.0498(5) 0.2503(4) 0.0200(13) Uani 1 1 d . . . . . H13 H -0.1476 -0.0422 0.1936 0.024 Uiso 1 1 calc R . . . . C12 C -0.1297(5) -0.0790(5) 0.3076(4) 0.0260(15) Uani 1 1 d . . . . . H12 H -0.1872 -0.0916 0.2901 0.031 Uiso 1 1 calc R . . . . C18 C -0.0076(5) -0.2837(5) 0.1028(4) 0.0245(15) Uani 1 1 d . . . . . H18 H -0.0515 -0.3285 0.0671 0.029 Uiso 1 1 calc R . . . . C10A C 0.6833(5) 0.4535(6) 0.5062(5) 0.0359(19) Uani 1 1 d . . . . . H10A H 0.7092 0.4371 0.5634 0.043 Uiso 1 1 calc R . . . . C5A C 0.4560(5) 0.0469(5) 0.3943(4) 0.0257(15) Uani 1 1 d . . . . . H5A H 0.4478 -0.0130 0.4184 0.031 Uiso 1 1 calc R . . . . C11A C 0.7052(5) 0.5423(7) 0.4819(7) 0.049(3) Uani 1 1 d . . . . . H11A H 0.7436 0.5887 0.5221 0.059 Uiso 1 1 calc R . . . . C11 C -0.0708(4) -0.0901(5) 0.3900(4) 0.0238(14) Uani 1 1 d . . . . . H11 H -0.0877 -0.1107 0.4286 0.029 Uiso 1 1 calc R . . . . C7A C 0.4040(4) 0.2047(5) 0.3214(4) 0.0202(13) Uani 1 1 d . . . . . H7A H 0.3598 0.2528 0.2943 0.024 Uiso 1 1 calc R . . . . C1A C 0.4111(5) 0.4218(5) 0.2478(4) 0.0274(15) Uani 1 1 d . . . . . H1AA H 0.3606 0.3831 0.2085 0.033 Uiso 1 1 calc R . . . . H1AB H 0.4187 0.4790 0.2172 0.033 Uiso 1 1 calc R . . . . C8A C 0.5880(5) 0.4092(5) 0.3648(4) 0.0251(15) Uani 1 1 d . . . . . C10 C 0.0137(4) -0.0713(5) 0.4168(4) 0.0226(14) Uani 1 1 d . . . . . H10 H 0.0543 -0.0782 0.4737 0.027 Uiso 1 1 calc R . . . . C6A C 0.3903(5) 0.1153(5) 0.3537(4) 0.0252(15) Uani 1 1 d . . . . . H6A H 0.3368 0.1014 0.3481 0.030 Uiso 1 1 calc R . . . . C9A C 0.6246(5) 0.3877(6) 0.4491(5) 0.0333(18) Uani 1 1 d . . . . . H9A H 0.6090 0.3277 0.4671 0.040 Uiso 1 1 calc R . . . . C2 C -0.0676(4) 0.0656(5) 0.1173(4) 0.0180(13) Uani 1 1 d . . . . . C1 C 0.1022(4) 0.0782(5) 0.2530(4) 0.0199(13) Uani 1 1 d . . . . . H1A H 0.1483 0.0404 0.2993 0.024 Uiso 1 1 calc R . . . . H1B H 0.0884 0.1382 0.2765 0.024 Uiso 1 1 calc R . . . . C13A C 0.6122(5) 0.4978(6) 0.3395(5) 0.0343(18) Uani 1 1 d . . . . . H13A H 0.5884 0.5125 0.2822 0.041 Uiso 1 1 calc R . . . . C19 C -0.0257(4) -0.1884(5) 0.1221(4) 0.0220(14) Uani 1 1 d . . . . . H19 H -0.0825 -0.1677 0.1000 0.026 Uiso 1 1 calc R . . . . C4 C -0.1407(5) 0.1088(6) -0.0272(4) 0.0295(16) Uani 1 1 d . . . . . H4 H -0.1561 0.0931 -0.0828 0.035 Uiso 1 1 calc R . . . . C2A C 0.4818(4) 0.2240(5) 0.3285(4) 0.0165(12) Uani 1 1 d . . . . . C8 C -0.0220(4) -0.0317(4) 0.2768(4) 0.0162(12) Uani 1 1 d . . . . . C9 C 0.0382(4) -0.0424(5) 0.3598(4) 0.0183(13) Uani 1 1 d . . . . . H9 H 0.0957 -0.0300 0.3774 0.022 Uiso 1 1 calc R . . . . C3 C -0.0870(4) 0.0433(5) 0.0363(4) 0.0215(14) Uani 1 1 d . . . . . H3 H -0.0641 -0.0153 0.0246 0.026 Uiso 1 1 calc R . . . . C7 C -0.0999(4) 0.1536(5) 0.1339(4) 0.0244(15) Uani 1 1 d . . . . . H7 H -0.0859 0.1690 0.1892 0.029 Uiso 1 1 calc R . . . . C19A C 0.6030(5) 0.3060(5) 0.2163(5) 0.0282(16) Uani 1 1 d . . . . . H19A H 0.6499 0.3173 0.2697 0.034 Uiso 1 1 calc R . . . . C17A C 0.5447(6) 0.2692(6) 0.0714(5) 0.038(2) Uani 1 1 d . . . . . H17A H 0.5525 0.2571 0.0252 0.045 Uiso 1 1 calc R . . . . C14A C 0.5214(5) 0.3076(5) 0.2044(4) 0.0238(15) Uani 1 1 d . . . . . C16A C 0.4649(5) 0.2682(6) 0.0603(4) 0.0330(18) Uani 1 1 d . . . . . H16A H 0.4186 0.2537 0.0073 0.040 Uiso 1 1 calc R . . . . C15A C 0.4519(5) 0.2883(5) 0.1267(4) 0.0260(15) Uani 1 1 d . . . . . H15A H 0.3968 0.2890 0.1194 0.031 Uiso 1 1 calc R . . . . C18A C 0.6143(6) 0.2875(6) 0.1484(6) 0.042(2) Uani 1 1 d . . . . . H18A H 0.6691 0.2875 0.1548 0.050 Uiso 1 1 calc R . . . . C15 C 0.1220(4) -0.1541(5) 0.2089(4) 0.0189(13) Uani 1 1 d . . . . . H15 H 0.1660 -0.1103 0.2458 0.023 Uiso 1 1 calc R . . . . C14 C 0.0383(4) -0.1225(5) 0.1734(4) 0.0168(13) Uani 1 1 d . . . . . C12A C 0.6703(5) 0.5637(6) 0.3972(7) 0.047(2) Uani 1 1 d . . . . . H12A H 0.6866 0.6235 0.3797 0.057 Uiso 1 1 calc R . . . . C17 C 0.0765(5) -0.3135(5) 0.1366(4) 0.0244(15) Uani 1 1 d . . . . . H17 H 0.0896 -0.3784 0.1228 0.029 Uiso 1 1 calc R . . . . C6 C -0.1515(5) 0.2180(5) 0.0710(5) 0.0290(16) Uani 1 1 d . . . . . H6 H -0.1735 0.2777 0.0825 0.035 Uiso 1 1 calc R . . . . C5 C -0.1714(5) 0.1952(6) -0.0101(5) 0.0306(16) Uani 1 1 d . . . . . H5 H -0.2066 0.2401 -0.0538 0.037 Uiso 1 1 calc R . . . . C16 C 0.1398(5) -0.2499(5) 0.1894(4) 0.0211(14) Uani 1 1 d . . . . . H16 H 0.1965 -0.2717 0.2129 0.025 Uiso 1 1 calc R . . . . 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 0.01671(12) 0.01520(12) 0.02522(13) 0.00705(10) 0.01356(10) 0.00507(10) I1 0.0262(2) 0.0208(2) 0.0282(2) 0.00280(18) 0.01796(19) -0.00447(19) I1A 0.0385(3) 0.0362(3) 0.0412(3) -0.0133(2) 0.0215(2) 0.0076(2) Cl4 0.0222(8) 0.0176(7) 0.0289(8) 0.0057(6) 0.0154(7) 0.0052(6) Cl3 0.0203(8) 0.0191(8) 0.0252(7) 0.0081(6) 0.0129(6) 0.0037(6) Cl1 0.0265(8) 0.0180(8) 0.0344(8) 0.0093(7) 0.0220(7) 0.0055(7) Cl2 0.0325(9) 0.0181(8) 0.0268(8) 0.0072(7) 0.0173(7) 0.0057(7) P1A 0.0207(8) 0.0156(8) 0.0212(8) 0.0010(7) 0.0128(7) 0.0005(7) P1 0.0202(8) 0.0117(7) 0.0182(7) -0.0007(6) 0.0126(7) -0.0019(7) C4A 0.032(4) 0.018(3) 0.022(3) -0.003(3) 0.010(3) 0.003(3) C3A 0.017(3) 0.025(3) 0.025(3) -0.004(3) 0.014(3) 0.000(3) C13 0.021(3) 0.019(3) 0.021(3) -0.003(3) 0.011(3) -0.006(3) C12 0.023(3) 0.026(4) 0.035(4) 0.002(3) 0.019(3) -0.004(3) C18 0.035(4) 0.018(3) 0.016(3) -0.004(3) 0.008(3) -0.005(3) C10A 0.023(4) 0.045(5) 0.041(4) -0.023(4) 0.016(3) -0.010(4) C5A 0.039(4) 0.018(3) 0.022(3) -0.002(3) 0.017(3) -0.005(3) C11A 0.025(4) 0.033(5) 0.083(7) -0.034(5) 0.023(5) -0.009(4) C11 0.023(3) 0.024(3) 0.030(3) 0.007(3) 0.018(3) -0.001(3) C7A 0.019(3) 0.016(3) 0.025(3) -0.001(3) 0.010(3) -0.001(3) C1A 0.037(4) 0.020(3) 0.030(4) -0.001(3) 0.021(3) 0.002(3) C8A 0.030(4) 0.018(3) 0.036(4) -0.008(3) 0.023(3) -0.004(3) C10 0.025(3) 0.024(3) 0.020(3) 0.003(3) 0.012(3) 0.002(3) C6A 0.027(4) 0.022(3) 0.033(4) -0.010(3) 0.020(3) -0.012(3) C9A 0.040(4) 0.035(4) 0.039(4) -0.012(4) 0.031(4) -0.015(4) C2 0.020(3) 0.015(3) 0.022(3) 0.002(3) 0.012(3) 0.001(3) C1 0.029(4) 0.014(3) 0.025(3) 0.001(3) 0.019(3) 0.001(3) C13A 0.028(4) 0.023(4) 0.051(5) 0.008(4) 0.018(4) 0.004(3) C19 0.025(3) 0.020(3) 0.021(3) 0.003(3) 0.011(3) 0.002(3) C4 0.038(4) 0.031(4) 0.024(3) 0.010(3) 0.019(3) 0.007(4) C2A 0.020(3) 0.014(3) 0.015(3) -0.003(2) 0.009(3) -0.004(3) C8 0.022(3) 0.008(3) 0.022(3) 0.001(2) 0.014(3) 0.001(3) C9 0.018(3) 0.017(3) 0.023(3) 0.001(3) 0.012(3) 0.001(3) C3 0.025(3) 0.020(3) 0.026(3) 0.007(3) 0.017(3) 0.006(3) C7 0.027(4) 0.023(4) 0.028(3) -0.004(3) 0.017(3) 0.000(3) C19A 0.034(4) 0.024(4) 0.032(4) 0.004(3) 0.021(3) 0.006(3) C17A 0.058(6) 0.033(4) 0.038(4) 0.011(4) 0.036(4) 0.024(4) C14A 0.036(4) 0.017(3) 0.029(3) 0.006(3) 0.024(3) 0.006(3) C16A 0.052(5) 0.023(4) 0.025(4) 0.003(3) 0.020(4) 0.009(4) C15A 0.036(4) 0.019(3) 0.026(3) 0.001(3) 0.018(3) 0.004(3) C18A 0.049(5) 0.040(5) 0.062(5) 0.028(4) 0.046(5) 0.027(4) C15 0.021(3) 0.018(3) 0.020(3) 0.000(3) 0.011(3) -0.004(3) C14 0.028(3) 0.013(3) 0.019(3) 0.001(2) 0.018(3) 0.004(3) C12A 0.028(4) 0.017(4) 0.091(7) -0.009(4) 0.025(5) -0.007(3) C17 0.044(4) 0.010(3) 0.024(3) 0.003(3) 0.021(3) 0.005(3) C6 0.028(4) 0.018(3) 0.041(4) 0.004(3) 0.017(3) 0.004(3) C5 0.030(4) 0.027(4) 0.034(4) 0.011(3) 0.016(3) 0.006(3) C16 0.032(4) 0.012(3) 0.028(3) 0.005(3) 0.021(3) 0.008(3) 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' I I -0.4742 1.8119 '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 Cl3 Pt1 Cl4 89.95(6) . . ? Cl1 Pt1 Cl4 89.84(6) . . ? Cl1 Pt1 Cl3 178.14(6) . . ? Cl1 Pt1 Cl2 89.07(6) . . ? Cl2 Pt1 Cl4 178.17(6) . . ? Cl2 Pt1 Cl3 91.19(6) . . ? C8A P1A C1A 106.7(3) . . ? C8A P1A C2A 112.5(3) . . ? C8A P1A C14A 109.4(3) . . ? C2A P1A C1A 109.7(3) . . ? C2A P1A C14A 110.2(3) . . ? C14A P1A C1A 108.1(3) . . ? C2 P1 C8 110.1(3) . . ? C2 P1 C14 112.4(3) . . ? C1 P1 C2 107.6(3) . . ? C1 P1 C8 108.2(3) . . ? C1 P1 C14 110.9(3) . . ? C8 P1 C14 107.5(3) . . ? C3A C4A C5A 119.7(7) . . ? C4A C3A C2A 119.5(6) . . ? C12 C13 C8 119.0(6) . . ? C11 C12 C13 121.0(6) . . ? C19 C18 C17 119.0(6) . . ? C11A C10A C9A 121.2(8) . . ? C6A C5A C4A 121.4(6) . . ? C10A C11A C12A 119.4(8) . . ? C12 C11 C10 120.2(6) . . ? C2A C7A C6A 120.5(6) . . ? P1A C1A I1A 111.7(3) . . ? C9A C8A P1A 122.7(5) . . ? C9A C8A C13A 119.1(7) . . ? C13A C8A P1A 117.7(6) . . ? C9 C10 C11 119.6(6) . . ? C5A C6A C7A 118.7(6) . . ? C10A C9A C8A 119.9(7) . . ? C3 C2 P1 121.4(5) . . ? C3 C2 C7 120.0(6) . . ? C7 C2 P1 117.7(5) . . ? P1 C1 I1 112.8(3) . . ? C12A C13A C8A 120.5(8) . . ? C18 C19 C14 120.6(7) . . ? C5 C4 C3 120.6(7) . . ? C3A C2A P1A 118.1(5) . . ? C7A C2A P1A 121.8(5) . . ? C7A C2A C3A 120.1(6) . . ? C13 C8 P1 120.7(5) . . ? C9 C8 P1 118.5(5) . . ? C9 C8 C13 120.7(6) . . ? C10 C9 C8 119.5(6) . . ? C4 C3 C2 118.8(6) . . ? C6 C7 C2 120.5(6) . . ? C18A C19A C14A 118.9(7) . . ? C16A C17A C18A 121.7(7) . . ? C19A C14A P1A 121.2(6) . . ? C19A C14A C15A 121.3(6) . . ? C15A C14A P1A 117.5(5) . . ? C17A C16A C15A 120.0(7) . . ? C16A C15A C14A 118.7(7) . . ? C17A C18A C19A 119.3(7) . . ? C16 C15 C14 119.2(6) . . ? C19 C14 P1 119.2(5) . . ? C19 C14 C15 120.0(6) . . ? C15 C14 P1 120.3(5) . . ? C13A C12A C11A 119.8(8) . . ? C16 C17 C18 120.6(6) . . ? C7 C6 C5 119.5(7) . . ? C4 C5 C6 120.5(7) . . ? C17 C16 C15 120.6(6) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 Cl4 2.3303(16) . ? Pt1 Cl3 2.3257(15) . ? Pt1 Cl1 2.3137(15) . ? Pt1 Cl2 2.3233(16) . ? I1 C1 2.149(6) . ? I1A C1A 2.132(7) . ? P1A C1A 1.814(7) . ? P1A C8A 1.778(7) . ? P1A C2A 1.791(6) . ? P1A C14A 1.802(6) . ? P1 C2 1.790(7) . ? P1 C1 1.787(7) . ? P1 C8 1.797(6) . ? P1 C14 1.799(6) . ? C4A C3A 1.376(9) . ? C4A C5A 1.400(10) . ? C3A C2A 1.410(9) . ? C13 C12 1.381(9) . ? C13 C8 1.395(9) . ? C12 C11 1.378(10) . ? C18 C19 1.382(9) . ? C18 C17 1.402(10) . ? C10A C11A 1.374(13) . ? C10A C9A 1.377(10) . ? C5A C6A 1.387(10) . ? C11A C12A 1.404(14) . ? C11 C10 1.396(9) . ? C7A C6A 1.392(9) . ? C7A C2A 1.388(9) . ? C8A C9A 1.394(10) . ? C8A C13A 1.401(10) . ? C10 C9 1.391(8) . ? C2 C3 1.395(9) . ? C2 C7 1.396(9) . ? C13A C12A 1.378(11) . ? C19 C14 1.386(9) . ? C4 C3 1.395(9) . ? C4 C5 1.368(10) . ? C8 C9 1.393(9) . ? C7 C6 1.371(10) . ? C19A C14A 1.399(10) . ? C19A C18A 1.396(10) . ? C17A C16A 1.372(11) . ? C17A C18A 1.391(12) . ? C14A C15A 1.399(10) . ? C16A C15A 1.393(9) . ? C15 C14 1.400(9) . ? C15 C16 1.387(9) . ? C17 C16 1.370(10) . ? C6 C5 1.396(10) . ?