#------------------------------------------------------------------------------ #$Date: 2020-02-21 07:34:17 +0200 (Fri, 21 Feb 2020) $ #$Revision: 248363 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557361.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_1557361 loop_ _publ_author_name 'Kolari, Kalle' 'Bulatov, Evgeny' 'Tatikonda, Rajendhraprasad' 'Bertula, Kia' 'Kalenius, Elina' 'Nonappa, Nonappa' 'Haukka, Matti' _publ_section_title ; Self-healing, luminescent metallogelation driven by synergistic metallophilic and fluorine-fluorine interactions ; _journal_name_full 'Soft Matter' _journal_paper_doi 10.1039/C9SM02186H _journal_year 2020 _chemical_formula_moiety 'C26 H16 Cl F17 N3 O Pt, 2(C2 H6 O), Cl' _chemical_formula_sum 'C30 H28 Cl2 F17 N3 O3 Pt' _chemical_formula_weight 1067.54 _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-2017/1 _audit_update_record ; 2019-08-23 deposited with the CCDC. 2020-02-17 downloaded from the CCDC. ; _cell_angle_alpha 96.026(4) _cell_angle_beta 90.715(4) _cell_angle_gamma 98.636(3) _cell_formula_units_Z 2 _cell_length_a 7.4767(3) _cell_length_b 11.6730(4) _cell_length_c 21.5145(12) _cell_measurement_reflns_used 4696 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 28.5360 _cell_measurement_theta_min 3.7600 _cell_volume 1845.38(14) _computing_cell_refinement ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) ; _computing_data_collection ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) ; _computing_data_reduction ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) ; _computing_molecular_graphics 'CrystaMaker X (CrystalMaker Software ltd., 2019)' _computing_publication_material 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT (Sheldrick, 2017)' _diffrn_ambient_temperature 120(2) _diffrn_detector_area_resol_mean 10.3953 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_radiation_monochromator mirror _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0511 _diffrn_reflns_av_unetI/netI 0.0900 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 14344 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.679 _diffrn_reflns_theta_min 3.500 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 4.070 _exptl_absorpt_correction_T_max 0.970 _exptl_absorpt_correction_T_min 0.842 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.921 _exptl_crystal_description plate _exptl_crystal_F_000 1036 _exptl_crystal_size_max 0.155 _exptl_crystal_size_mid 0.023 _exptl_crystal_size_min 0.017 _refine_diff_density_max 1.395 _refine_diff_density_min -1.170 _refine_diff_density_rms 0.181 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 533 _refine_ls_number_reflns 6981 _refine_ls_number_restraints 179 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.0747 _refine_ls_R_factor_gt 0.0530 _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^)+(0.0470P)^2^+4.6080P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1065 _refine_ls_wR_factor_ref 0.1166 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5663 _reflns_number_total 6981 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sm02186h2.cif _cod_data_source_block 1 _cod_database_code 1557361 _shelx_shelxl_version_number 2017/1 _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 0.571 _shelx_estimated_absorpt_t_max 0.934 _shelx_res_file ; TITL 1.res in P-1 (XT, pale yellow plate) 1.res created by SHELXL-2017/1 at 09:45:51 on 24-Jul-2019 CELL 0.71073 7.4767 11.673 21.5145 96.026 90.715 98.636 ZERR 2 0.0003 0.0004 0.0012 0.004 0.004 0.003 LATT 1 SFAC C H N O F Cl Pt UNIT 60 56 6 6 34 4 2 EQIV $1 +X,1+Y,+Z EQIV $2 -X,1-Y,1-Z L.S. 10 0 0 PLAN -10 SIZE 0.017 0.023 0.155 TEMP -153.15 HTAB O2 Cl2 HTAB O3 Cl2_$1 HTAB C15 O2_$2 HTAB C12 O3 MORE -1 BOND $H DANG 2.18 0.02 F8B F7B DANG 2.18 0.02 F9A F10A DANG 2.18 0.02 F9B F10B DANG 2.18 0.02 F11B F12B DANG 2.18 0.02 F11B F12B ISOR 0.01 0.01 F7A F7B F8A F8B F9A F9B F10A F10B F11A F11B F12A F12B EADP F7A F7B EADP F8A F8B EADP F9A F9B EADP F10A F10B EADP F11A F11B EADP F12A F12B DANG 2.18 0.02 F13A F14A DANG 2.18 0.02 F13A F14A DFIX 1.35 0.01 C25A F14A ISOR 0.01 0.01 F13A F14A F13B F14B C25A C25B EADP C25A C25B EADP F13A F13B EADP F14A F14B DFIX 1.35 0.01 C26 F15A DFIX 1.35 0.01 C26 F16A DFIX 1.35 0.01 C26 F17A DFIX 1.35 0.01 C26 F15B DFIX 1.35 0.01 C26 F16B DFIX 1.35 0.01 C26 F17B SADI F15A F16A F16A F17A F17A F15A SADI F15B F16B F16B F17B F17B F15B SADI C26 F15A C26 F16A C26 F17A C26 F15B C26 F16B C26 F17B ISOR 0.01 0.01 F15A F16A F17A F15B F16B F17B EADP F15A F15B F16A F16B F17A F17B list 4 HTAB C1 Cl1 HTAB C4 Cl2 HTAB C7 Cl2 HTAB C12 O3 HTAB C15 Cl1 HTAB C15 O2_$2 HTAB O2 Cl2 HTAB O3 Cl2_$1 EQIV $3 -x+1, -y+2, -z+2 HTAB C29 F13B^b_$3 HTAB 1.9 fmap 2 53 acta WGHT 0.047000 4.608000 FVAR 0.28794 PT1 7 -0.289936 0.506909 0.469373 11.00000 0.01513 0.01723 = 0.03081 0.00576 0.00165 0.00166 CL1 6 -0.394787 0.514938 0.368708 11.00000 0.02152 0.02962 = 0.03368 0.00993 0.00053 0.00246 F1 5 0.487882 0.415847 0.878300 11.00000 0.09000 0.04389 = 0.09004 0.01705 -0.05143 0.00098 F2 5 0.323420 0.540476 0.917673 11.00000 0.06235 0.10720 = 0.03794 -0.00848 0.00056 -0.01426 F3 5 0.542796 0.714276 0.872647 11.00000 0.07467 0.04369 = 0.08863 0.01732 -0.04305 0.00514 F4 5 0.706047 0.592416 0.828201 11.00000 0.05573 0.12452 = 0.04068 -0.01771 0.00604 -0.00854 F5 5 0.782431 0.523251 0.939149 11.00000 0.12841 0.04306 = 0.15420 -0.01555 -0.09982 0.02595 F6 5 0.607435 0.628371 0.984880 11.00000 0.06226 0.15104 = 0.03956 0.01081 -0.01150 -0.02453 O1 4 0.000410 0.491685 0.727929 11.00000 0.03453 0.02465 = 0.02724 -0.00009 -0.00286 0.01095 N1 3 -0.241138 0.340904 0.459810 11.00000 0.01767 0.01365 = 0.02615 0.00381 0.00423 0.00559 N2 3 -0.200385 0.499260 0.553115 11.00000 0.01323 0.01478 = 0.02616 0.00256 0.00735 -0.00248 N3 3 -0.305960 0.671765 0.505476 11.00000 0.01997 0.02125 = 0.03464 0.00206 0.00419 0.00469 C1 1 -0.261149 0.266065 0.406975 11.00000 0.02051 0.02672 = 0.02329 0.00188 -0.00206 -0.00226 AFIX 43 H1 2 -0.307475 0.289674 0.369832 11.00000 -1.20000 AFIX 0 C2 1 -0.214710 0.154669 0.406254 11.00000 0.02148 0.02636 = 0.03652 0.00033 0.00845 0.00280 AFIX 43 H2 2 -0.229101 0.102734 0.368850 11.00000 -1.20000 AFIX 0 C3 1 -0.147819 0.120413 0.460139 11.00000 0.02268 0.01833 = 0.03581 0.00114 0.00578 0.00187 AFIX 43 H3 2 -0.114615 0.044958 0.459985 11.00000 -1.20000 AFIX 0 C4 1 -0.129070 0.196856 0.514843 11.00000 0.01503 0.02157 = 0.03651 0.00403 -0.00099 0.00312 AFIX 43 H4 2 -0.086043 0.173317 0.552510 11.00000 -1.20000 AFIX 0 C5 1 -0.173736 0.307407 0.513774 11.00000 0.01075 0.01417 = 0.03794 0.00671 0.00409 0.00074 C6 1 -0.152661 0.397077 0.567521 11.00000 0.01643 0.02077 = 0.02826 0.00009 0.00493 0.00596 C7 1 -0.087884 0.388718 0.626472 11.00000 0.02121 0.01637 = 0.03240 0.00410 0.00669 0.00498 AFIX 43 H7 2 -0.056474 0.317450 0.637518 11.00000 -1.20000 AFIX 0 C8 1 -0.069176 0.488314 0.670115 11.00000 0.01643 0.03539 = 0.01962 0.00226 0.00061 -0.00250 C9 1 -0.120284 0.591533 0.654564 11.00000 0.01606 0.01557 = 0.03326 -0.00061 0.00448 0.00182 AFIX 43 H9 2 -0.107986 0.658696 0.684239 11.00000 -1.20000 AFIX 0 C10 1 -0.188400 0.594314 0.595845 11.00000 0.01189 0.01703 = 0.03192 0.00157 0.00288 -0.00116 C11 1 -0.253794 0.693028 0.567776 11.00000 0.01544 0.01640 = 0.04008 0.00518 0.00826 -0.00173 C12 1 -0.259238 0.800314 0.601289 11.00000 0.02094 0.02532 = 0.03733 -0.00004 0.00929 0.00068 AFIX 43 H12 2 -0.222588 0.815003 0.644184 11.00000 -1.20000 AFIX 0 C13 1 -0.321367 0.887179 0.569297 11.00000 0.02191 0.02121 = 0.06034 0.00408 0.01122 0.00598 AFIX 43 H13 2 -0.328042 0.961628 0.590897 11.00000 -1.20000 AFIX 0 C14 1 -0.371748 0.864614 0.507597 11.00000 0.01628 0.02231 = 0.05509 0.01185 0.00656 0.00411 AFIX 43 H14 2 -0.412858 0.923270 0.486136 11.00000 -1.20000 AFIX 0 C15 1 -0.362778 0.756231 0.476454 11.00000 0.01503 0.01614 = 0.04390 0.00870 0.00738 0.00189 AFIX 43 H15 2 -0.397735 0.741202 0.433417 11.00000 -1.20000 AFIX 0 C16 1 0.063288 0.386349 0.745053 11.00000 0.04026 0.03215 = 0.02638 0.00213 -0.00325 0.00369 AFIX 23 H16A 2 0.149316 0.360086 0.714032 11.00000 -1.20000 H16B 2 -0.040258 0.322981 0.746331 11.00000 -1.20000 AFIX 0 C17 1 0.154235 0.415780 0.807975 11.00000 0.03736 0.04006 = 0.02458 0.00920 0.00329 0.00596 AFIX 23 H17A 2 0.184118 0.343391 0.822967 11.00000 -1.20000 H17B 2 0.068469 0.447184 0.837467 11.00000 -1.20000 AFIX 0 C18 1 0.327067 0.504352 0.809029 11.00000 0.04225 0.03377 = 0.03749 0.00404 -0.00724 0.00177 AFIX 23 H18A 2 0.404435 0.480086 0.774576 11.00000 -1.20000 H18B 2 0.295094 0.581243 0.801767 11.00000 -1.20000 AFIX 0 C19 1 0.430798 0.515786 0.869334 11.00000 0.04326 0.04459 = 0.03043 0.00016 -0.01012 0.00928 C20 1 0.600170 0.610540 0.876773 11.00000 0.04565 0.03636 = 0.04141 -0.00161 -0.00413 0.00903 C21 1 0.713400 0.620537 0.937128 11.00000 0.04657 0.03487 = 0.04182 0.00080 -0.00955 0.01483 C22 1 0.870844 0.720840 0.947663 11.00000 0.05481 0.05638 = 0.03654 0.01158 -0.01323 -0.00092 C23 1 0.979895 0.733786 1.006777 11.00000 0.06125 0.03823 = 0.06445 0.01199 -0.01047 0.00840 CL2 6 0.068981 0.111930 0.651271 11.00000 0.03540 0.02583 = 0.04028 0.00171 -0.00469 0.01190 O2 4 0.487878 0.113651 0.635144 11.00000 0.03864 0.04876 = 0.04836 0.00037 -0.00016 0.01496 AFIX 147 H2A 2 0.376349 0.114832 0.638533 11.00000 -1.50000 AFIX 0 C27 1 0.572201 0.131814 0.695003 11.00000 0.03490 0.05663 = 0.05714 0.00984 0.00599 0.01932 AFIX 23 H27A 2 0.703956 0.132522 0.690470 11.00000 -1.20000 H27B 2 0.525792 0.065741 0.718634 11.00000 -1.20000 AFIX 0 C28 1 0.541556 0.243961 0.732073 11.00000 0.03460 0.05535 = 0.05282 0.00467 -0.00347 0.00855 AFIX 137 H28A 2 0.598315 0.310301 0.711204 11.00000 -1.50000 H28B 2 0.595148 0.248470 0.774227 11.00000 -1.50000 H28C 2 0.411306 0.245935 0.734859 11.00000 -1.50000 AFIX 0 O3 4 -0.018458 0.892640 0.724573 11.00000 0.08989 0.04523 = 0.05208 0.01702 -0.00454 0.00033 AFIX 147 H3A 2 -0.009316 0.954996 0.707797 11.00000 -1.50000 AFIX 0 C29 1 0.087431 0.911590 0.781888 11.00000 0.17594 0.06918 = 0.05931 0.01408 -0.00658 0.03222 AFIX 23 H29A 2 0.005385 0.907937 0.817626 11.00000 -1.20000 H29B 2 0.159571 0.990496 0.785457 11.00000 -1.20000 AFIX 0 C30 1 0.207678 0.826273 0.785017 11.00000 0.10228 0.09659 = 0.09070 0.01223 -0.00857 0.02529 AFIX 137 H30A 2 0.297982 0.835569 0.752577 11.00000 -1.50000 H30B 2 0.137725 0.747770 0.778366 11.00000 -1.50000 H30C 2 0.268915 0.837590 0.826230 11.00000 -1.50000 AFIX 0 C24 1 1.133885 0.824739 1.024930 11.00000 0.08305 0.05908 = 0.05933 0.02189 -0.02368 -0.00123 PART 1 C25A 1 1.278803 0.823183 1.067034 10.50000 0.04611 0.04936 = 0.05841 -0.00112 -0.00471 0.00543 F7A 5 0.847649 0.812763 0.926248 10.50000 0.06886 0.04441 = 0.08024 0.01567 -0.02467 0.00922 F8A 5 1.009330 0.678970 0.906615 10.50000 0.06409 0.08883 = 0.05730 -0.00481 0.00282 -0.00673 F9A 5 1.111618 0.657144 0.977001 10.50000 0.08704 0.06751 = 0.09202 0.00140 -0.02737 0.01447 F10A 5 0.915387 0.672231 1.049605 10.50000 0.05784 0.08596 = 0.05022 -0.00056 -0.01319 -0.01041 F11A 5 1.179477 0.885170 0.976339 10.50000 0.06637 0.09790 = 0.07761 -0.00503 -0.00141 -0.01417 F12A 5 1.007817 0.893521 1.067799 10.50000 0.07424 0.07060 = 0.09156 -0.00061 -0.01803 0.00734 F13A 5 1.245684 0.743905 1.104189 10.50000 0.09007 0.07582 = 0.10034 0.00469 -0.03439 0.01145 F14A 5 1.402590 0.799332 1.024698 10.50000 0.07925 0.11261 = 0.08491 -0.00729 -0.00282 0.00532 F15A 5 1.410528 1.022156 1.076124 10.50000 0.08858 0.10035 = 0.09935 -0.00100 -0.02351 -0.00090 F16A 5 1.544427 0.916093 1.129105 10.50000 0.08858 0.10035 = 0.09935 -0.00100 -0.02351 -0.00090 F17A 5 1.293705 0.954036 1.151605 10.50000 0.08858 0.10035 = 0.09935 -0.00100 -0.02351 -0.00090 PART 2 C25B 1 1.210420 0.868301 1.085206 10.50000 0.04611 0.04936 = 0.05841 -0.00112 -0.00471 0.00543 F7B 5 0.761822 0.818622 0.973898 10.50000 0.06886 0.04441 = 0.08024 0.01567 -0.02467 0.00922 F8B 5 0.931671 0.763381 0.900055 10.50000 0.06409 0.08883 = 0.05730 -0.00481 0.00282 -0.00673 F9B 5 0.984819 0.639799 1.031222 10.50000 0.08704 0.06751 = 0.09202 0.00140 -0.02737 0.01447 F10B 5 0.855566 0.797227 1.046496 10.50000 0.05784 0.08596 = 0.05022 -0.00056 -0.01319 -0.01041 F11B 5 1.267680 0.751521 0.999971 10.50000 0.06637 0.09790 = 0.07761 -0.00503 -0.00141 -0.01417 F12B 5 1.138980 0.913173 0.994380 10.50000 0.07424 0.07060 = 0.09156 -0.00061 -0.01803 0.00734 F13B 5 1.122637 0.963586 1.097131 10.50000 0.09007 0.07582 = 0.10034 0.00469 -0.03439 0.01145 F14B 5 1.157742 0.797861 1.127420 10.50000 0.07925 0.11261 = 0.08491 -0.00729 -0.00282 0.00532 F15B 5 1.476321 0.980613 1.056966 10.50000 0.08858 0.10035 = 0.09935 -0.00100 -0.02351 -0.00090 F16B 5 1.445028 0.979130 1.154611 10.50000 0.08858 0.10035 = 0.09935 -0.00100 -0.02351 -0.00090 F17B 5 1.498243 0.833467 1.100177 10.50000 0.08858 0.10035 = 0.09935 -0.00100 -0.02351 -0.00090 PART 0 C26 1 1.387766 0.918906 1.100067 11.00000 0.10067 0.07775 = 0.10688 0.04298 -0.00577 -0.00905 REM F17A 5 1.441387 1.008994 1.064670 10.50000 0.06833 REM F18A 5 1.431680 0.972322 1.156505 10.50000 0.09561 REM F14 5 1.181672 0.779739 1.121883 10.50000 0.07899 HKLF 4 REM 1.res in P-1 (XT, pale yellow plate) REM R1 = 0.0530 for 5663 Fo > 4sig(Fo) and 0.0747 for all 6981 data REM 533 parameters refined using 179 restraints END WGHT 0.0470 4.5981 REM Instructions for potential hydrogen bonds HTAB C1 Cl1 HTAB C4 Cl2 HTAB C7 Cl2 HTAB C12 O3 HTAB C15 Cl1 HTAB C15 O2_$2 HTAB O2 Cl2 HTAB O3 Cl2_$1 HTAB C29 F13B^b_$3 REM Highest difference peak 1.395, deepest hole -1.170, 1-sigma level 0.181 Q1 1 0.8604 0.7222 1.0636 11.00000 0.05 1.39 Q2 1 1.2574 0.7132 1.0170 11.00000 0.05 1.27 Q3 1 0.9458 0.6467 1.0381 11.00000 0.05 1.26 Q4 1 1.0054 0.6232 0.9194 11.00000 0.05 1.21 Q5 1 1.0696 0.6168 1.0067 11.00000 0.05 1.15 Q6 1 1.3165 1.0259 1.1106 11.00000 0.05 1.07 Q7 1 -0.2652 0.5141 0.5168 11.00000 0.05 1.06 Q8 1 1.0550 0.9255 1.0261 11.00000 0.05 1.03 Q9 1 1.3297 0.7217 1.0692 11.00000 0.05 1.02 Q10 1 1.1338 0.7000 0.9415 11.00000 0.05 1.00 ; _shelx_res_checksum 37601 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 Pt1 Pt -0.28994(4) 0.50691(2) 0.46937(2) 0.02091(11) Uani 1 1 d . . . . . Cl1 Cl -0.3948(2) 0.51494(16) 0.36871(10) 0.0280(5) Uani 1 1 d . . . . . F1 F 0.4879(9) 0.4158(5) 0.8783(3) 0.075(2) Uani 1 1 d . . . . . F2 F 0.3234(9) 0.5405(6) 0.9177(3) 0.073(2) Uani 1 1 d . . . . . F3 F 0.5428(9) 0.7143(5) 0.8726(3) 0.0691(19) Uani 1 1 d . . . . . F4 F 0.7060(8) 0.5924(7) 0.8282(3) 0.078(2) Uani 1 1 d . . . . . F5 F 0.7824(12) 0.5233(5) 0.9391(4) 0.110(3) Uani 1 1 d . . . . . F6 F 0.6074(9) 0.6284(7) 0.9849(3) 0.089(2) Uani 1 1 d . . . . . O1 O 0.0004(7) 0.4917(4) 0.7279(3) 0.0284(13) Uani 1 1 d . . . . . N1 N -0.2411(8) 0.3409(5) 0.4598(3) 0.0187(14) Uani 1 1 d . . . . . N2 N -0.2004(7) 0.4993(5) 0.5531(3) 0.0184(14) Uani 1 1 d . . . . . N3 N -0.3060(8) 0.6718(5) 0.5055(3) 0.0252(15) Uani 1 1 d . . . . . C1 C -0.2611(10) 0.2661(6) 0.4070(4) 0.0242(18) Uani 1 1 d . . . . . H1 H -0.307475 0.289674 0.369832 0.029 Uiso 1 1 calc R U . . . C2 C -0.2147(10) 0.1547(7) 0.4063(4) 0.028(2) Uani 1 1 d . . . . . H2 H -0.229101 0.102734 0.368850 0.034 Uiso 1 1 calc R U . . . C3 C -0.1478(10) 0.1204(6) 0.4601(4) 0.0258(19) Uani 1 1 d . . . . . H3 H -0.114615 0.044958 0.459985 0.031 Uiso 1 1 calc R U . . . C4 C -0.1291(9) 0.1969(6) 0.5148(4) 0.0243(18) Uani 1 1 d . . . . . H4 H -0.086043 0.173317 0.552510 0.029 Uiso 1 1 calc R U . . . C5 C -0.1737(9) 0.3074(6) 0.5138(4) 0.0208(18) Uani 1 1 d . . . . . C6 C -0.1527(9) 0.3971(6) 0.5675(4) 0.0216(17) Uani 1 1 d . . . . . C7 C -0.0879(10) 0.3887(6) 0.6265(4) 0.0230(18) Uani 1 1 d . . . . . H7 H -0.056474 0.317450 0.637518 0.028 Uiso 1 1 calc R U . . . C8 C -0.0692(10) 0.4883(7) 0.6701(4) 0.0245(18) Uani 1 1 d . . . . . C9 C -0.1203(9) 0.5915(6) 0.6546(4) 0.0219(17) Uani 1 1 d . . . . . H9 H -0.107986 0.658696 0.684239 0.026 Uiso 1 1 calc R U . . . C10 C -0.1884(9) 0.5943(6) 0.5958(4) 0.0207(17) Uani 1 1 d . . . . . C11 C -0.2538(10) 0.6930(6) 0.5678(4) 0.0242(19) Uani 1 1 d . . . . . C12 C -0.2592(10) 0.8003(6) 0.6013(4) 0.028(2) Uani 1 1 d . . . . . H12 H -0.222588 0.815003 0.644184 0.034 Uiso 1 1 calc R U . . . C13 C -0.3214(11) 0.8872(7) 0.5693(5) 0.034(2) Uani 1 1 d . . . . . H13 H -0.328042 0.961628 0.590897 0.041 Uiso 1 1 calc R U . . . C14 C -0.3717(10) 0.8646(7) 0.5076(5) 0.031(2) Uani 1 1 d . . . . . H14 H -0.412858 0.923270 0.486136 0.037 Uiso 1 1 calc R U . . . C15 C -0.3628(9) 0.7562(6) 0.4765(4) 0.0246(18) Uani 1 1 d . . . . . H15 H -0.397735 0.741202 0.433417 0.030 Uiso 1 1 calc R U . . . C16 C 0.0633(12) 0.3863(7) 0.7451(4) 0.033(2) Uani 1 1 d . . . . . H16A H 0.149316 0.360086 0.714032 0.040 Uiso 1 1 calc R U . . . H16B H -0.040258 0.322981 0.746331 0.040 Uiso 1 1 calc R U . . . C17 C 0.1542(11) 0.4158(7) 0.8080(4) 0.034(2) Uani 1 1 d . . . . . H17A H 0.184118 0.343391 0.822967 0.040 Uiso 1 1 calc R U . . . H17B H 0.068469 0.447184 0.837467 0.040 Uiso 1 1 calc R U . . . C18 C 0.3271(12) 0.5044(7) 0.8090(4) 0.038(2) Uani 1 1 d . . . . . H18A H 0.404435 0.480086 0.774576 0.046 Uiso 1 1 calc R U . . . H18B H 0.295094 0.581243 0.801767 0.046 Uiso 1 1 calc R U . . . C19 C 0.4308(13) 0.5158(8) 0.8693(4) 0.040(2) Uani 1 1 d . . . . . C20 C 0.6002(13) 0.6105(8) 0.8768(5) 0.041(2) Uani 1 1 d . . . . . C21 C 0.7134(13) 0.6205(8) 0.9371(5) 0.041(2) Uani 1 1 d . . . . . C22 C 0.8708(14) 0.7208(9) 0.9477(5) 0.050(3) Uani 1 1 d . . . . . C23 C 0.9799(15) 0.7338(9) 1.0068(5) 0.054(3) Uani 1 1 d . . . . . Cl2 Cl 0.0690(3) 0.11193(17) 0.65127(10) 0.0333(5) Uani 1 1 d . . . . . O2 O 0.4879(8) 0.1137(6) 0.6351(3) 0.0448(16) Uani 1 1 d . . . . . H2A H 0.376349 0.114832 0.638533 0.067 Uiso 1 1 calc R U . . . C27 C 0.5722(13) 0.1318(9) 0.6950(5) 0.048(3) Uani 1 1 d . . . . . H27A H 0.703956 0.132522 0.690470 0.058 Uiso 1 1 calc R U . . . H27B H 0.525792 0.065741 0.718634 0.058 Uiso 1 1 calc R U . . . C28 C 0.5416(13) 0.2440(8) 0.7321(5) 0.048(3) Uani 1 1 d . . . . . H28A H 0.598315 0.310301 0.711204 0.071 Uiso 1 1 calc R U . . . H28B H 0.595148 0.248470 0.774227 0.071 Uiso 1 1 calc R U . . . H28C H 0.411306 0.245935 0.734859 0.071 Uiso 1 1 calc R U . . . O3 O -0.0185(12) 0.8926(6) 0.7246(4) 0.063(2) Uani 1 1 d . . . . . H3A H -0.009316 0.954996 0.707797 0.094 Uiso 1 1 calc R U . . . C29 C 0.087(2) 0.9116(12) 0.7819(7) 0.100(5) Uani 1 1 d . . . . . H29A H 0.005385 0.907937 0.817626 0.120 Uiso 1 1 calc R U . . . H29B H 0.159571 0.990496 0.785457 0.120 Uiso 1 1 calc R U . . . C30 C 0.208(2) 0.8263(13) 0.7850(7) 0.095(5) Uani 1 1 d . . . . . H30A H 0.297982 0.835569 0.752577 0.143 Uiso 1 1 calc R U . . . H30B H 0.137725 0.747770 0.778366 0.143 Uiso 1 1 calc R U . . . H30C H 0.268915 0.837590 0.826230 0.143 Uiso 1 1 calc R U . . . C24 C 1.1339(18) 0.8247(10) 1.0249(6) 0.068(4) Uani 1 1 d . . . . . C25A C 1.279(3) 0.8232(19) 1.0670(10) 0.052(4) Uani 0.5 1 d D U P A 1 F7A F 0.848(2) 0.8128(10) 0.9262(8) 0.064(3) Uani 0.5 1 d . U P B 1 F8A F 1.0093(18) 0.6790(13) 0.9066(6) 0.073(3) Uani 0.5 1 d . U P B 1 F9A F 1.1116(19) 0.6571(12) 0.9770(7) 0.083(3) Uani 0.5 1 d D U P B 1 F10A F 0.9154(18) 0.6722(15) 1.0496(6) 0.068(3) Uani 0.5 1 d D U P B 1 F11A F 1.179(2) 0.8852(17) 0.9763(9) 0.084(3) Uani 0.5 1 d . U P A 1 F12A F 1.0078(19) 0.8935(12) 1.0678(7) 0.080(3) Uani 0.5 1 d . U P A 1 F13A F 1.246(2) 0.7439(13) 1.1042(7) 0.090(3) Uani 0.5 1 d D U P A 1 F14A F 1.403(2) 0.7993(14) 1.0247(7) 0.095(3) Uani 0.5 1 d D U P A 1 F15A F 1.411(2) 1.0222(11) 1.0761(7) 0.099(2) Uani 0.5 1 d D U P A 1 F16A F 1.5444(16) 0.9161(15) 1.1291(7) 0.099(2) Uani 0.5 1 d D U P A 1 F17A F 1.2937(19) 0.9540(13) 1.1516(6) 0.099(2) Uani 0.5 1 d D U P A 1 C25B C 1.210(3) 0.8683(19) 1.0852(12) 0.052(4) Uani 0.5 1 d . U P A 2 F7B F 0.7618(17) 0.8186(10) 0.9739(6) 0.064(3) Uani 0.5 1 d D U P B 2 F8B F 0.9317(19) 0.7634(15) 0.9001(6) 0.073(3) Uani 0.5 1 d D U P B 2 F9B F 0.985(2) 0.6398(12) 1.0312(9) 0.083(3) Uani 0.5 1 d D U P B 2 F10B F 0.8556(16) 0.7972(11) 1.0465(6) 0.068(3) Uani 0.5 1 d D U P B 2 F11B F 1.2677(19) 0.7515(12) 1.0000(7) 0.084(3) Uani 0.5 1 d D U P A 2 F12B F 1.139(2) 0.9132(13) 0.9944(9) 0.080(3) Uani 0.5 1 d D U P A 2 F13B F 1.123(2) 0.9636(13) 1.0971(8) 0.090(3) Uani 0.5 1 d . U P A 2 F14B F 1.158(2) 0.7979(15) 1.1274(8) 0.095(3) Uani 0.5 1 d . U P A 2 F15B F 1.476(2) 0.9806(12) 1.0570(6) 0.099(2) Uani 0.5 1 d D U P A 2 F16B F 1.445(2) 0.9791(12) 1.1546(6) 0.099(2) Uani 0.5 1 d D U P A 2 F17B F 1.498(2) 0.8335(11) 1.1002(7) 0.099(2) Uani 0.5 1 d D U P A 2 C26 C 1.3878(16) 0.9189(9) 1.1001(5) 0.095(5) Uani 1 1 d D . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01513(15) 0.01723(16) 0.0308(2) 0.00576(12) 0.00165(11) 0.00166(11) Cl1 0.0215(10) 0.0296(10) 0.0337(13) 0.0099(9) 0.0005(9) 0.0025(8) F1 0.090(5) 0.044(3) 0.090(5) 0.017(3) -0.051(4) 0.001(3) F2 0.062(4) 0.107(5) 0.038(4) -0.008(3) 0.001(3) -0.014(4) F3 0.075(4) 0.044(3) 0.089(5) 0.017(3) -0.043(4) 0.005(3) F4 0.056(4) 0.125(6) 0.041(4) -0.018(4) 0.006(3) -0.009(4) F5 0.128(7) 0.043(4) 0.154(8) -0.016(4) -0.100(6) 0.026(4) F6 0.062(4) 0.151(7) 0.040(4) 0.011(4) -0.012(3) -0.025(4) O1 0.035(3) 0.025(3) 0.027(4) 0.000(2) -0.003(3) 0.011(2) N1 0.018(3) 0.014(3) 0.026(4) 0.004(3) 0.004(3) 0.006(2) N2 0.013(3) 0.015(3) 0.026(4) 0.003(3) 0.007(3) -0.002(2) N3 0.020(3) 0.021(3) 0.035(4) 0.002(3) 0.004(3) 0.005(3) C1 0.021(4) 0.027(4) 0.023(5) 0.002(3) -0.002(3) -0.002(3) C2 0.021(4) 0.026(4) 0.037(6) 0.000(4) 0.008(4) 0.003(3) C3 0.023(4) 0.018(4) 0.036(5) 0.001(4) 0.006(4) 0.002(3) C4 0.015(4) 0.022(4) 0.037(5) 0.004(4) -0.001(3) 0.003(3) C5 0.011(3) 0.014(4) 0.038(5) 0.007(3) 0.004(3) 0.001(3) C6 0.016(4) 0.021(4) 0.028(5) 0.000(3) 0.005(3) 0.006(3) C7 0.021(4) 0.016(4) 0.032(5) 0.004(3) 0.007(3) 0.005(3) C8 0.016(4) 0.035(5) 0.020(5) 0.002(4) 0.001(3) -0.003(3) C9 0.016(4) 0.016(4) 0.033(5) -0.001(3) 0.004(3) 0.002(3) C10 0.012(4) 0.017(4) 0.032(5) 0.002(3) 0.003(3) -0.001(3) C11 0.015(4) 0.016(4) 0.040(6) 0.005(4) 0.008(4) -0.002(3) C12 0.021(4) 0.025(4) 0.037(5) 0.000(4) 0.009(4) 0.001(3) C13 0.022(4) 0.021(4) 0.060(7) 0.004(4) 0.011(4) 0.006(3) C14 0.016(4) 0.022(4) 0.055(7) 0.012(4) 0.007(4) 0.004(3) C15 0.015(4) 0.016(4) 0.044(5) 0.009(4) 0.007(4) 0.002(3) C16 0.040(5) 0.032(5) 0.026(5) 0.002(4) -0.003(4) 0.004(4) C17 0.037(5) 0.040(5) 0.025(5) 0.009(4) 0.003(4) 0.006(4) C18 0.042(5) 0.034(5) 0.037(6) 0.004(4) -0.007(4) 0.002(4) C19 0.043(5) 0.045(5) 0.030(6) 0.000(4) -0.010(4) 0.009(4) C20 0.046(6) 0.036(5) 0.041(6) -0.002(4) -0.004(5) 0.009(4) C21 0.047(6) 0.035(5) 0.042(6) 0.001(4) -0.010(5) 0.015(4) C22 0.055(6) 0.056(6) 0.037(6) 0.012(5) -0.013(5) -0.001(5) C23 0.061(7) 0.038(6) 0.064(8) 0.012(5) -0.010(6) 0.008(5) Cl2 0.0354(11) 0.0258(10) 0.0403(14) 0.0017(9) -0.0047(10) 0.0119(9) O2 0.039(4) 0.049(4) 0.048(5) 0.000(3) 0.000(3) 0.015(3) C27 0.035(5) 0.057(6) 0.057(7) 0.010(5) 0.006(5) 0.019(5) C28 0.035(5) 0.055(6) 0.053(7) 0.005(5) -0.003(5) 0.009(5) O3 0.090(6) 0.045(4) 0.052(5) 0.017(4) -0.005(4) 0.000(4) C29 0.176(17) 0.069(9) 0.059(10) 0.014(7) -0.007(10) 0.032(10) C30 0.102(12) 0.097(11) 0.091(12) 0.012(9) -0.009(9) 0.025(9) C24 0.083(9) 0.059(7) 0.059(8) 0.022(6) -0.024(7) -0.001(7) C25A 0.046(7) 0.049(7) 0.058(7) -0.001(6) -0.005(6) 0.005(5) F7A 0.069(5) 0.044(4) 0.080(6) 0.016(4) -0.025(4) 0.009(4) F8A 0.064(5) 0.089(6) 0.057(5) -0.005(5) 0.003(4) -0.007(4) F9A 0.087(6) 0.068(5) 0.092(6) 0.001(5) -0.027(5) 0.014(5) F10A 0.058(5) 0.086(5) 0.050(5) -0.001(4) -0.013(4) -0.010(4) F11A 0.066(5) 0.098(6) 0.078(6) -0.005(5) -0.001(5) -0.014(5) F12A 0.074(6) 0.071(5) 0.092(6) -0.001(5) -0.018(5) 0.007(4) F13A 0.090(6) 0.076(5) 0.100(6) 0.005(5) -0.034(5) 0.011(5) F14A 0.079(5) 0.113(6) 0.085(6) -0.007(5) -0.003(5) 0.005(5) F15A 0.089(4) 0.100(4) 0.099(4) -0.001(3) -0.024(3) -0.001(3) F16A 0.089(4) 0.100(4) 0.099(4) -0.001(3) -0.024(3) -0.001(3) F17A 0.089(4) 0.100(4) 0.099(4) -0.001(3) -0.024(3) -0.001(3) C25B 0.046(7) 0.049(7) 0.058(7) -0.001(6) -0.005(6) 0.005(5) F7B 0.069(5) 0.044(4) 0.080(6) 0.016(4) -0.025(4) 0.009(4) F8B 0.064(5) 0.089(6) 0.057(5) -0.005(5) 0.003(4) -0.007(4) F9B 0.087(6) 0.068(5) 0.092(6) 0.001(5) -0.027(5) 0.014(5) F10B 0.058(5) 0.086(5) 0.050(5) -0.001(4) -0.013(4) -0.010(4) F11B 0.066(5) 0.098(6) 0.078(6) -0.005(5) -0.001(5) -0.014(5) F12B 0.074(6) 0.071(5) 0.092(6) -0.001(5) -0.018(5) 0.007(4) F13B 0.090(6) 0.076(5) 0.100(6) 0.005(5) -0.034(5) 0.011(5) F14B 0.079(5) 0.113(6) 0.085(6) -0.007(5) -0.003(5) 0.005(5) F15B 0.089(4) 0.100(4) 0.099(4) -0.001(3) -0.024(3) -0.001(3) F16B 0.089(4) 0.100(4) 0.099(4) -0.001(3) -0.024(3) -0.001(3) F17B 0.089(4) 0.100(4) 0.099(4) -0.001(3) -0.024(3) -0.001(3) C26 0.101(12) 0.078(9) 0.107(13) 0.043(9) -0.006(10) -0.009(9) 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' O O 0.0106 0.0060 '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' Cl Cl 0.1484 0.1585 '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 N2 Pt1 N1 81.1(2) . . yes N2 Pt1 N3 81.3(3) . . yes N1 Pt1 N3 162.3(3) . . yes N2 Pt1 Cl1 179.39(18) . . yes N1 Pt1 Cl1 98.47(19) . . yes N3 Pt1 Cl1 99.2(2) . . yes C8 O1 C16 117.4(6) . . ? C1 N1 C5 119.9(6) . . ? C1 N1 Pt1 126.8(5) . . ? C5 N1 Pt1 113.2(5) . . ? C10 N2 C6 121.9(7) . . ? C10 N2 Pt1 119.7(5) . . ? C6 N2 Pt1 118.4(5) . . ? C15 N3 C11 119.6(7) . . ? C15 N3 Pt1 127.7(6) . . ? C11 N3 Pt1 112.6(5) . . ? N1 C1 C2 120.9(8) . . ? N1 C1 H1 119.6 . . ? C2 C1 H1 119.6 . . ? C3 C2 C1 119.5(8) . . ? C3 C2 H2 120.2 . . ? C1 C2 H2 120.2 . . ? C2 C3 C4 119.7(8) . . ? C2 C3 H3 120.1 . . ? C4 C3 H3 120.1 . . ? C5 C4 C3 119.3(8) . . ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? N1 C5 C4 120.6(7) . . ? N1 C5 C6 115.0(6) . . ? C4 C5 C6 124.4(8) . . ? N2 C6 C7 119.9(7) . . ? N2 C6 C5 112.3(7) . . ? C7 C6 C5 127.8(7) . . ? C6 C7 C8 118.2(7) . . ? C6 C7 H7 120.9 . . ? C8 C7 H7 120.9 . . ? O1 C8 C9 115.8(7) . . ? O1 C8 C7 123.3(7) . . ? C9 C8 C7 120.9(8) . . ? C10 C9 C8 118.5(7) . . ? C10 C9 H9 120.7 . . ? C8 C9 H9 120.7 . . ? N2 C10 C9 120.4(7) . . ? N2 C10 C11 110.5(7) . . ? C9 C10 C11 129.0(7) . . ? N3 C11 C12 121.3(7) . . ? N3 C11 C10 115.8(6) . . ? C12 C11 C10 122.8(8) . . ? C11 C12 C13 117.5(8) . . ? C11 C12 H12 121.2 . . ? C13 C12 H12 121.2 . . ? C14 C13 C12 120.3(8) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C13 C14 C15 119.7(8) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? N3 C15 C14 121.5(8) . . ? N3 C15 H15 119.2 . . ? C14 C15 H15 119.2 . . ? O1 C16 C17 107.3(7) . . ? O1 C16 H16A 110.3 . . ? C17 C16 H16A 110.3 . . ? O1 C16 H16B 110.3 . . ? C17 C16 H16B 110.3 . . ? H16A C16 H16B 108.5 . . ? C16 C17 C18 113.9(7) . . ? C16 C17 H17A 108.8 . . ? C18 C17 H17A 108.8 . . ? C16 C17 H17B 108.8 . . ? C18 C17 H17B 108.8 . . ? H17A C17 H17B 107.7 . . ? C19 C18 C17 112.3(7) . . ? C19 C18 H18A 109.1 . . ? C17 C18 H18A 109.1 . . ? C19 C18 H18B 109.1 . . ? C17 C18 H18B 109.1 . . ? H18A C18 H18B 107.9 . . ? F1 C19 F2 106.7(8) . . ? F1 C19 C18 110.7(8) . . ? F2 C19 C18 110.2(8) . . ? F1 C19 C20 106.2(8) . . ? F2 C19 C20 106.5(7) . . ? C18 C19 C20 116.0(8) . . ? F4 C20 F3 107.2(8) . . ? F4 C20 C21 108.8(8) . . ? F3 C20 C21 108.0(7) . . ? F4 C20 C19 108.3(8) . . ? F3 C20 C19 107.1(8) . . ? C21 C20 C19 117.0(8) . . ? F6 C21 F5 106.6(9) . . ? F6 C21 C20 109.1(8) . . ? F5 C21 C20 108.6(8) . . ? F6 C21 C22 107.8(8) . . ? F5 C21 C22 106.8(8) . . ? C20 C21 C22 117.5(8) . . ? F7A C22 F8A 102.5(12) . . ? F7A C22 C23 116.4(11) . . ? F8B C22 C23 121.8(11) . . ? F8A C22 C23 96.4(10) . . ? F7A C22 C21 115.8(11) . . ? F8B C22 C21 116.4(10) . . ? F8A C22 C21 102.3(9) . . ? C23 C22 C21 118.3(9) . . ? F8B C22 F7B 99.4(11) . . ? C23 C22 F7B 91.2(9) . . ? C21 C22 F7B 98.3(8) . . ? F9B C23 C24 114.0(12) . . ? F10A C23 C24 116.7(11) . . ? F9B C23 C22 115.1(11) . . ? F10A C23 C22 116.5(10) . . ? C24 C23 C22 125.8(10) . . ? F9B C23 F10B 105.0(12) . . ? C24 C23 F10B 91.7(9) . . ? C22 C23 F10B 96.9(9) . . ? F10A C23 F9A 100.5(11) . . ? C24 C23 F9A 88.9(10) . . ? C22 C23 F9A 91.5(9) . . ? C27 O2 H2A 109.5 . . ? O2 C27 C28 113.5(8) . . ? O2 C27 H27A 108.9 . . ? C28 C27 H27A 108.9 . . ? O2 C27 H27B 108.9 . . ? C28 C27 H27B 108.9 . . ? H27A C27 H27B 107.7 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C29 O3 H3A 109.5 . . ? O3 C29 C30 112.0(12) . . ? O3 C29 H29A 109.2 . . ? C30 C29 H29A 109.2 . . ? O3 C29 H29B 109.2 . . ? C30 C29 H29B 109.2 . . ? H29A C29 H29B 107.9 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? F11A C24 C25A 113.9(15) . . ? F12B C24 C25B 105.9(15) . . ? F12B C24 C23 113.3(13) . . ? F11A C24 C23 109.6(12) . . ? C25A C24 C23 128.9(13) . . ? C25B C24 C23 130.1(14) . . ? F12B C24 F11B 109.6(13) . . ? C25B C24 F11B 101.7(14) . . ? C23 C24 F11B 93.2(10) . . ? F11A C24 F12A 108.1(13) . . ? C25A C24 F12A 100.7(11) . . ? C23 C24 F12A 89.9(10) . . ? F13A C25A F14A 112.4(17) . . ? F13A C25A C26 107.6(18) . . ? F14A C25A C26 96.0(15) . . ? F13A C25A C24 112.9(17) . . ? F14A C25A C24 97.8(17) . . ? C26 C25A C24 127.6(18) . . ? C22 F8A F9A 83.7(9) . . ? C23 F9A F8A 84.3(9) . . ? F14B C25B F13B 106(2) . . ? F14B C25B C26 107.9(19) . . ? F13B C25B C26 100.5(16) . . ? F14B C25B C24 112.0(17) . . ? F13B C25B C24 99.4(18) . . ? C26 C25B C24 127.5(19) . . ? C22 F7B F10B 84.0(8) . . ? C23 F10B F7B 83.5(8) . . ? F16A C26 F15A 104.5(11) . . ? F16B C26 F15B 104.1(11) . . ? F16A C26 F17A 98.0(10) . . ? F15A C26 F17A 96.3(10) . . ? F16B C26 C25B 125.1(15) . . ? F15B C26 C25B 117.0(15) . . ? F16B C26 F17B 98.0(10) . . ? F15B C26 F17B 97.7(10) . . ? C25B C26 F17B 110.1(14) . . ? F16A C26 C25A 125.6(15) . . ? F15A C26 C25A 119.1(15) . . ? F17A C26 C25A 107.3(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 Pt1 N2 1.930(7) . yes Pt1 N1 2.015(6) . yes Pt1 N3 2.020(6) . yes Pt1 Cl1 2.310(2) . yes F1 C19 1.332(11) . ? F2 C19 1.355(11) . ? F3 C20 1.355(11) . ? F4 C20 1.337(11) . ? F5 C21 1.320(11) . ? F6 C21 1.309(11) . ? O1 C8 1.337(9) . ? O1 C16 1.460(10) . ? N1 C1 1.351(9) . ? N1 C5 1.376(10) . ? N2 C10 1.356(9) . ? N2 C6 1.360(9) . ? N3 C15 1.338(10) . ? N3 C11 1.378(10) . ? C1 C2 1.394(11) . ? C1 H1 0.9500 . ? C2 C3 1.377(12) . ? C2 H2 0.9500 . ? C3 C4 1.392(11) . ? C3 H3 0.9500 . ? C4 C5 1.383(10) . ? C4 H4 0.9500 . ? C5 C6 1.466(11) . ? C6 C7 1.370(11) . ? C7 C8 1.404(11) . ? C7 H7 0.9500 . ? C8 C9 1.389(11) . ? C9 C10 1.362(11) . ? C9 H9 0.9500 . ? C10 C11 1.496(11) . ? C11 C12 1.384(10) . ? C12 C13 1.413(12) . ? C12 H12 0.9500 . ? C13 C14 1.363(13) . ? C13 H13 0.9500 . ? C14 C15 1.379(11) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C17 1.491(12) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.527(11) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.487(12) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.546(13) . ? C20 C21 1.526(13) . ? C21 C22 1.527(13) . ? C22 F7A 1.246(15) . ? C22 F8B 1.246(16) . ? C22 F8A 1.475(17) . ? C22 C23 1.484(15) . ? C22 F7B 1.563(16) . ? C23 F9B 1.271(18) . ? C23 F10A 1.282(17) . ? C23 C24 1.463(15) . ? C23 F10B 1.495(16) . ? C23 F9A 1.530(17) . ? O2 C27 1.408(12) . ? O2 H2A 0.8400 . ? C27 C28 1.509(13) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? O3 C29 1.436(16) . ? O3 H3A 0.8400 . ? C29 C30 1.444(19) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C24 F12B 1.28(2) . ? C24 F11A 1.34(2) . ? C24 C25A 1.41(3) . ? C24 C25B 1.42(3) . ? C24 F11B 1.481(18) . ? C24 F12A 1.574(19) . ? C25A F13A 1.28(2) . ? C25A F14A 1.345(10) . ? C25A C26 1.40(2) . ? F8A F9A 1.75(2) . ? F15A C26 1.348(8) . ? F16A C26 1.327(8) . ? F17A C26 1.379(8) . ? C25B F14B 1.31(3) . ? C25B F13B 1.38(3) . ? C25B C26 1.39(2) . ? F7B F10B 1.761(18) . ? F15B C26 1.353(8) . ? F16B C26 1.334(8) . ? F17B C26 1.387(8) . ? 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 _geom_hbond_publ_flag O2 H2A Cl2 0.84 2.31 3.153(6) 177.3 . yes O3 H3A Cl2 0.84 2.31 3.137(7) 167.5 1_565 yes C15 H15 O2 0.95 2.52 3.175(11) 126.4 2_566 yes C12 H12 O3 0.95 2.31 3.184(12) 152.8 . yes C1 H1 Cl1 0.95 2.81 3.387(8) 120.4 . yes C4 H4 Cl2 0.95 2.62 3.568(9) 173.6 . yes C7 H7 Cl2 0.95 2.75 3.686(8) 170.1 . yes C12 H12 O3 0.95 2.31 3.184(12) 152.8 . yes C15 H15 Cl1 0.95 2.86 3.432(8) 120.0 . yes C15 H15 O2 0.95 2.52 3.175(11) 126.4 2_566 yes O2 H2A Cl2 0.84 2.31 3.153(6) 177.3 . yes O3 H3A Cl2 0.84 2.31 3.137(7) 167.5 1_565 yes C29 H29A F13B^b 0.99 2.53 3.37(2) 141.9 2_677 yes