#------------------------------------------------------------------------------ #$Date: 2024-11-21 01:09:07 +0200 (Thu, 21 Nov 2024) $ #$Revision: 296019 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573222.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_1573222 loop_ _publ_author_name 'Atterberry, Benjamin A.' 'Wimmer, Erik' 'Klostermann, Sina' 'Frey, Wolfgang' 'K\"astner, Johannes' 'Estes, Deven' 'Rossini, Aaron J.' _publ_section_title ; Structural Characterization of Surface Immobilized Platinum Hydrides by Sensitivity-Enhanced 195Pt Solid State NMR Spectroscopy and DFT Calculations ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC06450J _journal_year 2024 _chemical_formula_moiety 'C24 H55 P2 Pt, B F4, 2(C H2 Cl2)' _chemical_formula_sum 'C26 H59 B Cl4 F4 P2 Pt' _chemical_formula_weight 857.37 _chemical_name_systematic 'Pt-H_PtBu3_2 [BF3]' _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_block_doi 10.5517/ccdc.csd.cc2jjpqh _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2024-03-12 deposited with the CCDC. 2024-11-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.6660(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.1587(3) _cell_length_b 19.7667(5) _cell_length_c 16.9439(5) _cell_measurement_reflns_used 8774 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 28.305 _cell_measurement_theta_min 2.061 _cell_volume 3712.06(18) _computing_cell_refinement 'Bruker APEXII Software Suite, 2008' _computing_data_collection 'Bruker APEXII Software Suite, 2008' _computing_data_reduction 'Bruker APEXII Software Suite, 2008' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker Kappa APEXII Duo' _diffrn_measurement_method 'Omega + Phi Scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0259 _diffrn_reflns_av_unetI/netI 0.0315 _diffrn_reflns_Laue_measured_fraction_full 1.000 _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 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 31125 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.305 _diffrn_reflns_theta_min 2.061 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 4.190 _exptl_absorpt_correction_T_max 0.7191 _exptl_absorpt_correction_T_min 0.4984 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'SADABS, Bruker, 2008' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.534 _exptl_crystal_description prism _exptl_crystal_F_000 1728 _exptl_crystal_size_max 0.242 _exptl_crystal_size_mid 0.198 _exptl_crystal_size_min 0.124 _refine_diff_density_max 1.089 _refine_diff_density_min -0.839 _refine_diff_density_rms 0.077 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.502(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 432 _refine_ls_number_reflns 9210 _refine_ls_number_restraints 104 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0269 _refine_ls_R_factor_gt 0.0239 _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^)+(0.0280P)^2^+1.1868P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0512 _refine_ls_wR_factor_ref 0.0523 _reflns_Friedel_coverage 0.997 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 8774 _reflns_number_total 9210 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc06450j2.cif _cod_data_source_block Pt-H-PtBu3_2-BF4 _cod_original_sg_symbol_H-M 'C c' _cod_database_code 1573222 _shelx_shelxl_version_number 2014/7 _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 0.430 _shelx_estimated_absorpt_t_max 0.625 _shelx_res_file ; tech14.res created by SHELXL-2014/7 TITL tech14 in Cc CELL 0.71073 11.1587 19.7667 16.9439 90.000 96.666 90.000 ZERR 4.00 0.0003 0.0005 0.0005 0.000 0.001 0.000 LATT -7 SYMM X, -Y, 0.5+Z SFAC C H B F P CL PT UNIT 104 236 4 16 8 16 4 TEMP -123.150 SIZE 0.124 0.198 0.242 REM Tmax: 0.7191 Tmin: 0.4984 (numerical) REM prism, yellow OMIT -2 57 OMIT 2 0 0 OMIT -2 0 0 L.S. 14 BOND $H CONF ACTA WPDB -1 FMAP 2 PLAN 20 TWIN -1 0 0 0 -1 0 0 0 -1 ISOR 0.07 F1 > F4A $CL C1X C1Y WGHT 0.028000 1.186800 BASF 0.50202 FVAR 0.06669 0.63841 0.64857 0.68163 MOLE 1 PT1 7 0.384207 0.507923 0.443106 11.00000 0.02088 0.02409 = 0.02447 0.00321 0.00539 0.00011 H1 2 0.398244 0.484142 0.500816 11.00000 0.01901 P1 5 0.210279 0.448444 0.400401 11.00000 0.02299 0.02868 = 0.02315 0.00081 0.00575 -0.00155 P2 5 0.559155 0.566550 0.486104 11.00000 0.02126 0.02582 = 0.02393 0.00363 0.00447 -0.00032 C1 1 0.250700 0.369752 0.345795 11.00000 0.03721 0.02972 = 0.03229 -0.00305 0.01239 -0.00431 C2 1 0.146841 0.319517 0.326050 11.00000 0.05573 0.03377 = 0.04048 -0.00545 0.00875 -0.01061 AFIX 137 H2A 2 0.079586 0.342294 0.294378 11.00000 -1.50000 H2B 2 0.119942 0.302599 0.375434 11.00000 -1.50000 H2C 2 0.174614 0.281550 0.295716 11.00000 -1.50000 AFIX 0 C3 1 0.355689 0.332700 0.394789 11.00000 0.04054 0.04203 = 0.05351 -0.00749 0.01347 0.00752 AFIX 137 H3A 2 0.374420 0.291095 0.367249 11.00000 -1.50000 H3B 2 0.332523 0.321367 0.447247 11.00000 -1.50000 H3C 2 0.426925 0.362062 0.401043 11.00000 -1.50000 AFIX 0 C4 1 0.298283 0.389013 0.267863 11.00000 0.06053 0.03926 = 0.04244 -0.00596 0.02794 -0.00958 AFIX 137 H4A 2 0.327145 0.348349 0.242898 11.00000 -1.50000 H4B 2 0.364911 0.421241 0.278636 11.00000 -1.50000 H4C 2 0.233319 0.409807 0.232058 11.00000 -1.50000 AFIX 0 C5 1 0.121797 0.424619 0.485664 11.00000 0.03212 0.03769 = 0.02973 0.00565 0.01236 -0.00083 C6 1 0.184662 0.364471 0.531766 11.00000 0.04688 0.04387 = 0.03816 0.00979 0.01631 0.00676 AFIX 137 H6A 2 0.142954 0.354307 0.578179 11.00000 -1.50000 H6B 2 0.268858 0.376254 0.549300 11.00000 -1.50000 H6C 2 0.182037 0.324715 0.497052 11.00000 -1.50000 AFIX 0 C7 1 -0.009173 0.405704 0.460462 11.00000 0.03302 0.04629 = 0.05377 0.00842 0.02195 -0.00407 AFIX 137 H7A 2 -0.048495 0.394498 0.507583 11.00000 -1.50000 H7B 2 -0.012465 0.366466 0.424922 11.00000 -1.50000 H7C 2 -0.050952 0.443961 0.432640 11.00000 -1.50000 AFIX 0 C8 1 0.128101 0.483617 0.545378 11.00000 0.05084 0.04783 = 0.03272 0.00024 0.01503 0.00666 AFIX 137 H8A 2 0.082328 0.522182 0.521272 11.00000 -1.50000 H8B 2 0.212465 0.496893 0.559575 11.00000 -1.50000 H8C 2 0.093520 0.469314 0.593283 11.00000 -1.50000 AFIX 0 C9 1 0.117103 0.508835 0.330782 11.00000 0.02689 0.03366 = 0.03069 -0.00181 0.00636 -0.00404 C10 1 0.020636 0.476296 0.271355 11.00000 0.04855 0.05081 = 0.04197 0.00306 -0.01317 -0.00207 AFIX 137 H10A 2 -0.033276 0.448795 0.299979 11.00000 -1.50000 H10B 2 0.059424 0.447492 0.234668 11.00000 -1.50000 H10C 2 -0.026113 0.511733 0.241302 11.00000 -1.50000 AFIX 0 C11 1 0.061988 0.563551 0.377690 11.00000 0.03663 0.03771 = 0.04262 0.00555 -0.00042 0.00591 AFIX 137 H11A 2 0.024744 0.598021 0.341158 11.00000 -1.50000 H11B 2 0.125082 0.584453 0.414877 11.00000 -1.50000 H11C 2 0.000471 0.543590 0.407392 11.00000 -1.50000 AFIX 0 C12 1 0.209214 0.546404 0.283186 11.00000 0.06316 0.04160 = 0.05792 0.01025 0.02457 -0.00696 AFIX 137 H12A 2 0.167173 0.581690 0.250065 11.00000 -1.50000 H12B 2 0.245619 0.513969 0.249276 11.00000 -1.50000 H12C 2 0.272513 0.567070 0.320423 11.00000 -1.50000 AFIX 0 C13 1 0.644658 0.590385 0.400044 11.00000 0.02648 0.03169 = 0.03171 0.00694 0.00976 0.00119 C14 1 0.555082 0.613195 0.329116 11.00000 0.03906 0.05372 = 0.03404 0.01210 0.01455 0.01343 AFIX 137 H14A 2 0.519381 0.656669 0.341478 11.00000 -1.50000 H14B 2 0.491175 0.579262 0.318692 11.00000 -1.50000 H14C 2 0.597642 0.618182 0.282007 11.00000 -1.50000 AFIX 0 C15 1 0.706696 0.526858 0.369956 11.00000 0.03925 0.04420 = 0.03660 0.00249 0.01335 0.00797 AFIX 137 H15A 2 0.647812 0.490037 0.361390 11.00000 -1.50000 H15B 2 0.773081 0.512930 0.409609 11.00000 -1.50000 H15C 2 0.738458 0.537404 0.319827 11.00000 -1.50000 AFIX 0 C16 1 0.740490 0.645811 0.418517 11.00000 0.03496 0.03771 = 0.06025 0.00806 0.01814 -0.00490 AFIX 137 H16A 2 0.783995 0.652701 0.372136 11.00000 -1.50000 H16B 2 0.797478 0.631944 0.464032 11.00000 -1.50000 H16C 2 0.701077 0.688115 0.431158 11.00000 -1.50000 AFIX 0 C17 1 0.654030 0.511648 0.560530 11.00000 0.03844 0.03453 = 0.03028 -0.00114 -0.00913 0.00369 C18 1 0.660297 0.439049 0.525606 11.00000 0.04930 0.03812 = 0.04932 0.00894 -0.00132 0.00633 AFIX 137 H18A 2 0.712323 0.410688 0.562635 11.00000 -1.50000 H18B 2 0.693467 0.441210 0.474587 11.00000 -1.50000 H18C 2 0.579045 0.419553 0.517612 11.00000 -1.50000 AFIX 0 C19 1 0.598832 0.505227 0.637240 11.00000 0.05548 0.05026 = 0.03078 0.01310 0.00284 -0.00021 AFIX 137 H19A 2 0.513906 0.492111 0.625733 11.00000 -1.50000 H19B 2 0.604352 0.548735 0.665157 11.00000 -1.50000 H19C 2 0.642339 0.470659 0.670716 11.00000 -1.50000 AFIX 0 C20 1 0.787111 0.537545 0.579201 11.00000 0.03298 0.06451 = 0.05476 0.01297 -0.01256 -0.00215 AFIX 137 H20A 2 0.786789 0.583344 0.601326 11.00000 -1.50000 H20B 2 0.825784 0.538222 0.530151 11.00000 -1.50000 H20C 2 0.831942 0.507257 0.617796 11.00000 -1.50000 AFIX 0 C21 1 0.509627 0.645617 0.535865 11.00000 0.04224 0.03139 = 0.03067 0.00008 0.01186 0.00438 C22 1 0.455645 0.696420 0.473484 11.00000 0.04519 0.03225 = 0.04998 0.00420 0.01874 0.01162 AFIX 137 H22A 2 0.419893 0.734242 0.499932 11.00000 -1.50000 H22B 2 0.393184 0.674109 0.437110 11.00000 -1.50000 H22C 2 0.519279 0.713453 0.443451 11.00000 -1.50000 AFIX 0 C23 1 0.404013 0.625887 0.582578 11.00000 0.07744 0.05835 = 0.06480 0.01775 0.05361 0.02314 AFIX 137 H23A 2 0.373847 0.666333 0.607281 11.00000 -1.50000 H23B 2 0.432171 0.593009 0.623909 11.00000 -1.50000 H23C 2 0.338989 0.605795 0.546195 11.00000 -1.50000 AFIX 0 C24 1 0.607279 0.680269 0.591818 11.00000 0.10239 0.03804 = 0.04308 -0.01423 -0.00531 -0.00591 AFIX 137 H24A 2 0.675230 0.692089 0.562669 11.00000 -1.50000 H24B 2 0.635073 0.649569 0.635560 11.00000 -1.50000 H24C 2 0.574424 0.721464 0.613258 11.00000 -1.50000 AFIX 0 MOLE 2 B1 3 0.885964 0.327853 0.687037 11.00000 0.04424 0.02967 = 0.03645 0.00214 0.00496 0.00559 PART 1 F1 4 0.829594 0.383828 0.711638 41.00000 0.06599 0.05078 = 0.05671 -0.01774 -0.00798 0.02226 F2 4 1.011629 0.342133 0.694559 41.00000 0.04242 0.09278 = 0.06411 -0.01376 0.00876 -0.00482 F3 4 0.852947 0.313439 0.607096 41.00000 0.06637 0.05455 = 0.03929 -0.00908 0.00049 0.01058 F4 4 0.871420 0.272544 0.731587 41.00000 0.13972 0.05415 = 0.06800 0.02593 0.02146 0.00174 PART 2 F1A 4 0.779823 0.359466 0.705499 -41.00000 0.07203 0.11721 = 0.03504 -0.01754 0.00608 0.04310 F2A 4 0.954677 0.368321 0.665163 -41.00000 0.13044 0.10310 = 0.06188 0.01304 0.02066 -0.07552 F3A 4 0.834884 0.283875 0.628960 -41.00000 0.07356 0.06881 = 0.12419 -0.04597 -0.00722 0.00436 F4A 4 0.925631 0.292262 0.757254 -41.00000 0.10905 0.07486 = 0.08444 0.02912 -0.02777 0.03330 PART 0 MOLE 3 C1X 1 0.673538 0.264307 0.309836 11.00000 0.08781 0.08637 = 0.07425 -0.01737 0.01609 -0.01862 AFIX 23 H1X1 2 0.601347 0.263485 0.269922 11.00000 -1.20000 H1X2 2 0.661037 0.230346 0.351039 11.00000 -1.20000 AFIX 0 PART 1 CL1X 6 0.683051 0.338271 0.350964 31.00000 0.09110 0.21658 = 0.44469 -0.26223 0.07411 -0.03417 CL2X 6 0.796808 0.240340 0.264015 31.00000 0.06288 0.08838 = 0.06862 0.00360 0.00449 0.03266 PART 2 CL1W 6 0.647772 0.248098 0.402618 -31.00000 0.09954 0.11782 = 0.10392 0.03753 -0.00047 0.03115 CL2W 6 0.730021 0.348409 0.306616 -31.00000 0.30319 0.08951 = 0.09291 0.04629 -0.12064 -0.11015 PART 0 MOLE 4 C1Y 1 0.588324 0.250896 0.594149 11.00000 0.13064 0.06354 = 0.13822 -0.02600 -0.01438 -0.00679 AFIX 23 H1Y1 2 0.663117 0.255773 0.631299 11.00000 -1.20000 H1Y2 2 0.602842 0.270479 0.542327 11.00000 -1.20000 AFIX 0 PART 1 CL1Y 6 0.551165 0.165769 0.582471 21.00000 0.10920 0.06061 = 0.11910 -0.01470 -0.02161 -0.00657 PART 2 CL1Z 6 0.565280 0.191887 0.518663 -21.00000 0.09309 0.07575 = 0.11671 -0.04497 -0.01337 0.00424 PART 0 CL2Y 6 0.476453 0.291538 0.629437 11.00000 0.16350 0.15554 = 0.10880 -0.01642 -0.01386 0.07493 HKLF 4 REM tech14 in Cc REM R1 = 0.0239 for 8774 Fo > 4sig(Fo) and 0.0269 for all 9210 data REM 432 parameters refined using 104 restraints END WGHT 0.0280 1.1928 REM Highest difference peak 1.089, deepest hole -0.839, 1-sigma level 0.077 Q1 1 0.2663 0.3016 0.2564 11.00000 0.05 0.96 Q2 1 0.4130 0.2808 0.6676 11.00000 0.05 0.79 Q3 1 0.4444 0.2420 0.6254 11.00000 0.05 0.65 Q4 1 0.4331 0.5178 0.4850 11.00000 0.05 0.62 Q5 1 0.3346 0.5160 0.3992 11.00000 0.05 0.56 Q6 1 0.8156 0.2879 0.2710 11.00000 0.05 0.56 Q7 1 0.6625 0.3520 0.3208 11.00000 0.05 0.49 Q8 1 0.7028 0.3143 0.3878 11.00000 0.05 0.46 Q9 1 0.1014 0.3530 0.5589 11.00000 0.05 0.45 Q10 1 0.7803 0.3177 0.3156 11.00000 0.05 0.45 Q11 1 0.8526 0.2386 0.2185 11.00000 0.05 0.44 Q12 1 0.8202 0.2570 0.7584 11.00000 0.05 0.43 Q13 1 0.8585 0.2179 0.7243 11.00000 0.05 0.43 Q14 1 0.4038 0.5535 0.4267 11.00000 0.05 0.41 Q15 1 0.3622 0.5551 0.4595 11.00000 0.05 0.38 Q16 1 0.9601 0.2883 0.6099 11.00000 0.05 0.38 Q17 1 0.7406 0.3711 0.2943 11.00000 0.05 0.35 Q18 1 0.0250 0.3683 0.5920 11.00000 0.05 0.35 Q19 1 -0.0019 0.3209 0.5698 11.00000 0.05 0.34 Q20 1 0.3624 0.4766 0.3927 11.00000 0.05 0.34 ; _shelx_res_checksum 36996 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' 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 0.38421(5) 0.50792(2) 0.44311(4) 0.02293(5) Uani 1 1 d . . . . . H1 H 0.398(5) 0.484(2) 0.501(3) 0.019(13) Uiso 1 1 d . . . . . P1 P 0.21028(13) 0.44844(6) 0.40040(9) 0.0247(3) Uani 1 1 d . . . . . P2 P 0.55916(13) 0.56655(6) 0.48610(9) 0.0235(3) Uani 1 1 d . . . . . C1 C 0.2507(5) 0.3698(3) 0.3458(3) 0.0324(12) Uani 1 1 d . . . . . C2 C 0.1468(6) 0.3195(3) 0.3260(4) 0.0431(15) Uani 1 1 d . . . . . H2A H 0.0796 0.3423 0.2944 0.065 Uiso 1 1 calc R U . . . H2B H 0.1199 0.3026 0.3754 0.065 Uiso 1 1 calc R U . . . H2C H 0.1746 0.2816 0.2957 0.065 Uiso 1 1 calc R U . . . C3 C 0.3557(5) 0.3327(3) 0.3948(4) 0.0447(15) Uani 1 1 d . . . . . H3A H 0.3744 0.2911 0.3672 0.067 Uiso 1 1 calc R U . . . H3B H 0.3325 0.3214 0.4472 0.067 Uiso 1 1 calc R U . . . H3C H 0.4269 0.3621 0.4010 0.067 Uiso 1 1 calc R U . . . C4 C 0.2983(6) 0.3890(3) 0.2679(4) 0.0457(16) Uani 1 1 d . . . . . H4A H 0.3271 0.3483 0.2429 0.069 Uiso 1 1 calc R U . . . H4B H 0.3649 0.4212 0.2786 0.069 Uiso 1 1 calc R U . . . H4C H 0.2333 0.4098 0.2321 0.069 Uiso 1 1 calc R U . . . C5 C 0.1218(5) 0.4246(3) 0.4857(3) 0.0325(12) Uani 1 1 d . . . . . C6 C 0.1847(6) 0.3645(3) 0.5318(4) 0.0421(15) Uani 1 1 d . . . . . H6A H 0.1430 0.3543 0.5782 0.063 Uiso 1 1 calc R U . . . H6B H 0.2689 0.3763 0.5493 0.063 Uiso 1 1 calc R U . . . H6C H 0.1820 0.3247 0.4971 0.063 Uiso 1 1 calc R U . . . C7 C -0.0092(5) 0.4057(3) 0.4605(4) 0.0430(15) Uani 1 1 d . . . . . H7A H -0.0485 0.3945 0.5076 0.065 Uiso 1 1 calc R U . . . H7B H -0.0125 0.3665 0.4249 0.065 Uiso 1 1 calc R U . . . H7C H -0.0510 0.4440 0.4326 0.065 Uiso 1 1 calc R U . . . C8 C 0.1281(7) 0.4836(3) 0.5454(4) 0.0430(15) Uani 1 1 d . . . . . H8A H 0.0823 0.5222 0.5213 0.064 Uiso 1 1 calc R U . . . H8B H 0.2125 0.4969 0.5596 0.064 Uiso 1 1 calc R U . . . H8C H 0.0935 0.4693 0.5933 0.064 Uiso 1 1 calc R U . . . C9 C 0.1171(14) 0.5088(4) 0.3308(10) 0.030(3) Uani 1 1 d . . . . . C10 C 0.0206(6) 0.4763(4) 0.2714(4) 0.0486(16) Uani 1 1 d . . . . . H10A H -0.0333 0.4488 0.3000 0.073 Uiso 1 1 calc R U . . . H10B H 0.0594 0.4475 0.2347 0.073 Uiso 1 1 calc R U . . . H10C H -0.0261 0.5117 0.2413 0.073 Uiso 1 1 calc R U . . . C11 C 0.0620(5) 0.5636(3) 0.3777(4) 0.0394(14) Uani 1 1 d . . . . . H11A H 0.0247 0.5980 0.3412 0.059 Uiso 1 1 calc R U . . . H11B H 0.1251 0.5845 0.4149 0.059 Uiso 1 1 calc R U . . . H11C H 0.0005 0.5436 0.4074 0.059 Uiso 1 1 calc R U . . . C12 C 0.2092(7) 0.5464(4) 0.2832(4) 0.0528(17) Uani 1 1 d . . . . . H12A H 0.1672 0.5817 0.2501 0.079 Uiso 1 1 calc R U . . . H12B H 0.2456 0.5140 0.2493 0.079 Uiso 1 1 calc R U . . . H12C H 0.2725 0.5671 0.3204 0.079 Uiso 1 1 calc R U . . . C13 C 0.6447(5) 0.5904(3) 0.4000(3) 0.0295(11) Uani 1 1 d . . . . . C14 C 0.5551(6) 0.6132(3) 0.3291(4) 0.0415(14) Uani 1 1 d . . . . . H14A H 0.5194 0.6567 0.3415 0.062 Uiso 1 1 calc R U . . . H14B H 0.4912 0.5793 0.3187 0.062 Uiso 1 1 calc R U . . . H14C H 0.5976 0.6182 0.2820 0.062 Uiso 1 1 calc R U . . . C15 C 0.7067(6) 0.5269(3) 0.3700(4) 0.0393(13) Uani 1 1 d . . . . . H15A H 0.6478 0.4900 0.3614 0.059 Uiso 1 1 calc R U . . . H15B H 0.7731 0.5129 0.4096 0.059 Uiso 1 1 calc R U . . . H15C H 0.7385 0.5374 0.3198 0.059 Uiso 1 1 calc R U . . . C16 C 0.7405(5) 0.6458(3) 0.4185(4) 0.0433(15) Uani 1 1 d . . . . . H16A H 0.7840 0.6527 0.3721 0.065 Uiso 1 1 calc R U . . . H16B H 0.7975 0.6319 0.4640 0.065 Uiso 1 1 calc R U . . . H16C H 0.7011 0.6881 0.4312 0.065 Uiso 1 1 calc R U . . . C17 C 0.6540(16) 0.5116(5) 0.5605(10) 0.035(3) Uani 1 1 d . . . . . C18 C 0.6603(6) 0.4390(3) 0.5256(4) 0.0461(16) Uani 1 1 d . . . . . H18A H 0.7123 0.4107 0.5626 0.069 Uiso 1 1 calc R U . . . H18B H 0.6935 0.4412 0.4746 0.069 Uiso 1 1 calc R U . . . H18C H 0.5790 0.4196 0.5176 0.069 Uiso 1 1 calc R U . . . C19 C 0.5988(7) 0.5052(3) 0.6372(4) 0.0457(16) Uani 1 1 d . . . . . H19A H 0.5139 0.4921 0.6257 0.069 Uiso 1 1 calc R U . . . H19B H 0.6044 0.5487 0.6652 0.069 Uiso 1 1 calc R U . . . H19C H 0.6423 0.4707 0.6707 0.069 Uiso 1 1 calc R U . . . C20 C 0.7871(6) 0.5375(4) 0.5792(4) 0.0521(17) Uani 1 1 d . . . . . H20A H 0.7868 0.5833 0.6013 0.078 Uiso 1 1 calc R U . . . H20B H 0.8258 0.5382 0.5302 0.078 Uiso 1 1 calc R U . . . H20C H 0.8319 0.5073 0.6178 0.078 Uiso 1 1 calc R U . . . C21 C 0.5096(5) 0.6456(3) 0.5359(3) 0.0342(13) Uani 1 1 d . . . . . C22 C 0.4556(6) 0.6964(3) 0.4735(4) 0.0414(14) Uani 1 1 d . . . . . H22A H 0.4199 0.7342 0.4999 0.062 Uiso 1 1 calc R U . . . H22B H 0.3932 0.6741 0.4371 0.062 Uiso 1 1 calc R U . . . H22C H 0.5193 0.7135 0.4435 0.062 Uiso 1 1 calc R U . . . C23 C 0.4040(7) 0.6259(4) 0.5826(5) 0.063(2) Uani 1 1 d . . . . . H23A H 0.3738 0.6663 0.6073 0.095 Uiso 1 1 calc R U . . . H23B H 0.4322 0.5930 0.6239 0.095 Uiso 1 1 calc R U . . . H23C H 0.3390 0.6058 0.5462 0.095 Uiso 1 1 calc R U . . . C24 C 0.6073(8) 0.6803(3) 0.5918(4) 0.062(2) Uani 1 1 d . . . . . H24A H 0.6752 0.6921 0.5627 0.093 Uiso 1 1 calc R U . . . H24B H 0.6351 0.6496 0.6356 0.093 Uiso 1 1 calc R U . . . H24C H 0.5744 0.7215 0.6133 0.093 Uiso 1 1 calc R U . . . B1 B 0.8860(8) 0.3279(3) 0.6870(5) 0.0368(14) Uani 1 1 d . . . . . F1 F 0.8296(14) 0.3838(5) 0.7116(7) 0.059(3) Uani 0.68(3) 1 d . U P A 1 F2 F 1.0116(8) 0.3421(7) 0.6946(9) 0.066(3) Uani 0.68(3) 1 d . U P A 1 F3 F 0.8529(11) 0.3134(7) 0.6071(5) 0.054(3) Uani 0.68(3) 1 d . U P A 1 F4 F 0.8714(19) 0.2725(6) 0.7316(9) 0.087(4) Uani 0.68(3) 1 d . U P A 1 F1A F 0.780(3) 0.359(2) 0.7055(14) 0.075(9) Uani 0.32(3) 1 d . U P A 2 F2A F 0.955(4) 0.3683(17) 0.6652(15) 0.098(13) Uani 0.32(3) 1 d . U P A 2 F3A F 0.835(3) 0.2839(19) 0.629(3) 0.090(11) Uani 0.32(3) 1 d . U P A 2 F4A F 0.926(3) 0.2923(18) 0.7573(18) 0.093(9) Uani 0.32(3) 1 d . U P A 2 C1X C 0.6735(9) 0.2643(5) 0.3098(6) 0.082(3) Uani 1 1 d . U . . . H1X1 H 0.6013 0.2635 0.2699 0.099 Uiso 1 1 calc R U . B 1 H1X2 H 0.6610 0.2303 0.3510 0.099 Uiso 1 1 calc R U . B 1 Cl1X Cl 0.6831(6) 0.3383(5) 0.3510(8) 0.247(7) Uani 0.649(5) 1 d . U P C 1 Cl2X Cl 0.7968(3) 0.24034(18) 0.2640(2) 0.0735(12) Uani 0.649(5) 1 d . U P C 1 Cl1W Cl 0.6478(8) 0.2481(5) 0.4026(5) 0.108(3) Uani 0.351(5) 1 d . U P C 2 Cl2W Cl 0.7300(16) 0.3484(5) 0.3066(6) 0.173(8) Uani 0.351(5) 1 d . U P C 2 C1Y C 0.5883(11) 0.2509(5) 0.5941(8) 0.113(4) Uani 1 1 d . U . . . H1Y1 H 0.6631 0.2558 0.6313 0.136 Uiso 1 1 calc R U . D 1 H1Y2 H 0.6028 0.2705 0.5423 0.136 Uiso 1 1 calc R U . D 1 Cl1Y Cl 0.5512(5) 0.1658(2) 0.5825(5) 0.099(2) Uani 0.638(13) 1 d . U P E 1 Cl1Z Cl 0.5653(7) 0.1919(5) 0.5187(8) 0.097(5) Uani 0.362(13) 1 d . U P E 2 Cl2Y Cl 0.4765(4) 0.2915(2) 0.6294(2) 0.1449(16) 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 Pt1 0.02088(7) 0.02409(8) 0.02447(8) 0.0032(2) 0.00539(5) 0.0001(2) P1 0.0230(6) 0.0287(6) 0.0232(7) 0.0008(5) 0.0058(5) -0.0016(5) P2 0.0213(6) 0.0258(6) 0.0239(7) 0.0036(5) 0.0045(5) -0.0003(5) C1 0.037(3) 0.030(3) 0.032(3) -0.003(2) 0.012(3) -0.004(2) C2 0.056(4) 0.034(3) 0.040(4) -0.005(3) 0.009(3) -0.011(3) C3 0.041(4) 0.042(3) 0.054(4) -0.007(3) 0.013(3) 0.008(3) C4 0.061(4) 0.039(3) 0.042(4) -0.006(3) 0.028(3) -0.010(3) C5 0.032(3) 0.038(3) 0.030(3) 0.006(2) 0.012(2) -0.001(2) C6 0.047(4) 0.044(3) 0.038(4) 0.010(3) 0.016(3) 0.007(3) C7 0.033(3) 0.046(4) 0.054(4) 0.008(3) 0.022(3) -0.004(2) C8 0.051(4) 0.048(4) 0.033(3) 0.000(3) 0.015(3) 0.007(3) C9 0.027(6) 0.034(6) 0.031(7) -0.002(4) 0.006(5) -0.004(4) C10 0.049(4) 0.051(4) 0.042(4) 0.003(3) -0.013(3) -0.002(3) C11 0.037(3) 0.038(3) 0.043(4) 0.006(3) 0.000(3) 0.006(2) C12 0.063(4) 0.042(4) 0.058(4) 0.010(3) 0.025(4) -0.007(3) C13 0.026(3) 0.032(3) 0.032(3) 0.007(2) 0.010(2) 0.001(2) C14 0.039(3) 0.054(4) 0.034(3) 0.012(3) 0.015(3) 0.013(3) C15 0.039(3) 0.044(3) 0.037(3) 0.002(3) 0.013(3) 0.008(3) C16 0.035(3) 0.038(3) 0.060(4) 0.008(3) 0.018(3) -0.005(2) C17 0.038(8) 0.035(7) 0.030(6) -0.001(4) -0.009(5) 0.004(5) C18 0.049(4) 0.038(3) 0.049(4) 0.009(3) -0.001(3) 0.006(3) C19 0.055(4) 0.050(4) 0.031(3) 0.013(3) 0.003(3) 0.000(3) C20 0.033(3) 0.065(4) 0.055(4) 0.013(4) -0.013(3) -0.002(3) C21 0.042(3) 0.031(3) 0.031(3) 0.000(2) 0.012(3) 0.004(2) C22 0.045(4) 0.032(3) 0.050(4) 0.004(3) 0.019(3) 0.012(2) C23 0.077(5) 0.058(4) 0.065(5) 0.018(4) 0.054(4) 0.023(4) C24 0.102(7) 0.038(4) 0.043(4) -0.014(3) -0.005(4) -0.006(4) B1 0.044(3) 0.030(3) 0.036(4) 0.002(3) 0.005(3) 0.006(3) F1 0.066(7) 0.051(5) 0.057(5) -0.018(4) -0.008(5) 0.022(4) F2 0.042(4) 0.093(7) 0.064(7) -0.014(5) 0.009(4) -0.005(4) F3 0.066(5) 0.055(6) 0.039(4) -0.009(4) 0.000(3) 0.011(4) F4 0.140(12) 0.054(5) 0.068(8) 0.026(5) 0.021(7) 0.002(6) F1A 0.072(17) 0.12(2) 0.035(9) -0.018(11) 0.006(10) 0.043(15) F2A 0.13(3) 0.103(18) 0.062(13) 0.013(12) 0.021(15) -0.076(19) F3A 0.074(13) 0.069(18) 0.12(3) -0.046(17) -0.007(14) 0.004(13) F4A 0.11(2) 0.075(18) 0.084(17) 0.029(13) -0.028(14) 0.033(13) C1X 0.088(7) 0.086(7) 0.074(6) -0.017(5) 0.016(5) -0.019(5) Cl1X 0.091(4) 0.217(9) 0.445(16) -0.262(10) 0.074(7) -0.034(4) Cl2X 0.063(2) 0.088(2) 0.069(2) 0.0036(17) 0.0045(17) 0.0327(17) Cl1W 0.100(6) 0.118(7) 0.104(6) 0.038(5) 0.000(5) 0.031(5) Cl2W 0.303(18) 0.090(6) 0.093(7) 0.046(5) -0.121(9) -0.110(9) C1Y 0.131(10) 0.064(6) 0.138(11) -0.026(7) -0.014(8) -0.007(6) Cl1Y 0.109(3) 0.061(2) 0.119(6) -0.015(3) -0.022(3) -0.007(2) Cl1Z 0.093(5) 0.076(6) 0.117(10) -0.045(6) -0.013(5) 0.004(4) Cl2Y 0.164(4) 0.156(3) 0.109(3) -0.016(2) -0.014(2) 0.075(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' B B 0.0013 0.0007 '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' P P 0.1023 0.0942 '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 P1 Pt1 P2 179.49(6) . . ? P1 Pt1 H1 95(3) . . ? P2 Pt1 H1 85(3) . . ? C1 P1 C9 110.9(4) . . ? C1 P1 C5 110.0(2) . . ? C9 P1 C5 109.4(5) . . ? C1 P1 Pt1 109.40(18) . . ? C9 P1 Pt1 104.7(4) . . ? C5 P1 Pt1 112.28(19) . . ? C21 P2 C17 110.3(5) . . ? C21 P2 C13 109.7(2) . . ? C17 P2 C13 111.3(6) . . ? C21 P2 Pt1 105.97(19) . . ? C17 P2 Pt1 108.0(4) . . ? C13 P2 Pt1 111.37(18) . . ? C4 C1 C2 107.6(5) . . ? C4 C1 C3 105.4(5) . . ? C2 C1 C3 108.5(5) . . ? C4 C1 P1 110.2(4) . . ? C2 C1 P1 115.0(4) . . ? C3 C1 P1 109.7(4) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C7 C5 C8 109.9(5) . . ? C7 C5 C6 108.5(5) . . ? C8 C5 C6 105.5(5) . . ? C7 C5 P1 114.5(4) . . ? C8 C5 P1 108.9(4) . . ? C6 C5 P1 109.2(4) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C11 C9 C10 110.4(11) . . ? C11 C9 C12 105.2(6) . . ? C10 C9 C12 108.3(11) . . ? C11 C9 P1 110.4(10) . . ? C10 C9 P1 115.9(6) . . ? C12 C9 P1 105.8(9) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C16 C13 C14 108.9(5) . . ? C16 C13 C15 108.5(5) . . ? C14 C13 C15 104.8(5) . . ? C16 C13 P2 114.9(4) . . ? C14 C13 P2 109.6(4) . . ? C15 C13 P2 109.7(4) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C19 C17 C18 106.9(9) . . ? C19 C17 C20 109.0(11) . . ? C18 C17 C20 107.1(10) . . ? C19 C17 P2 111.7(10) . . ? C18 C17 P2 108.8(9) . . ? C20 C17 P2 113.0(8) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C24 C21 C22 109.3(5) . . ? C24 C21 C23 109.2(6) . . ? C22 C21 C23 104.9(5) . . ? C24 C21 P2 115.2(5) . . ? C22 C21 P2 110.3(4) . . ? C23 C21 P2 107.5(4) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? F4 B1 F1 113.4(10) . . ? F2A B1 F3A 115(2) . . ? F4 B1 F3 110.1(8) . . ? F1 B1 F3 112.6(8) . . ? F2A B1 F1A 111.0(18) . . ? F3A B1 F1A 99(2) . . ? F2A B1 F4A 116.5(18) . . ? F3A B1 F4A 110.5(16) . . ? F1A B1 F4A 103.0(17) . . ? F4 B1 F2 107.0(8) . . ? F1 B1 F2 107.3(8) . . ? F3 B1 F2 106.0(8) . . ? Cl1X C1X Cl2X 115.3(6) . . ? Cl1W C1X Cl2W 108.0(7) . . ? Cl1X C1X H1X1 108.5 . . ? Cl2X C1X H1X1 108.5 . . ? Cl1X C1X H1X2 108.5 . . ? Cl2X C1X H1X2 108.5 . . ? H1X1 C1X H1X2 107.5 . . ? Cl2Y C1Y Cl1Z 122.8(8) . . ? Cl2Y C1Y Cl1Y 109.3(8) . . ? Cl2Y C1Y H1Y1 109.8 . . ? Cl1Y C1Y H1Y1 109.8 . . ? Cl2Y C1Y H1Y2 109.8 . . ? Cl1Y C1Y H1Y2 109.8 . . ? H1Y1 C1Y H1Y2 108.3 . . ? 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 P1 2.3123(16) . ? Pt1 P2 2.3140(16) . ? Pt1 H1 1.08(6) . ? P1 C1 1.891(6) . ? P1 C9 1.901(15) . ? P1 C5 1.901(6) . ? P2 C21 1.889(5) . ? P2 C17 1.892(14) . ? P2 C13 1.893(5) . ? C1 C4 1.528(8) . ? C1 C2 1.533(8) . ? C1 C3 1.540(8) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C7 1.521(8) . ? C5 C8 1.540(8) . ? C5 C6 1.546(8) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C11 1.514(13) . ? C9 C10 1.528(17) . ? C9 C12 1.565(16) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C16 1.538(8) . ? C13 C14 1.539(8) . ? C13 C15 1.549(8) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C19 1.51(2) . ? C17 C18 1.557(12) . ? C17 C20 1.568(18) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C24 1.522(9) . ? C21 C22 1.530(8) . ? C21 C23 1.544(9) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? B1 F2A 1.196(19) . ? B1 F4 1.349(12) . ? B1 F1 1.362(13) . ? B1 F3A 1.39(3) . ? B1 F3 1.391(13) . ? B1 F1A 1.41(2) . ? B1 F4A 1.41(2) . ? B1 F2 1.422(11) . ? C1X Cl1X 1.618(10) . ? C1X Cl1W 1.662(13) . ? C1X Cl2X 1.723(10) . ? C1X Cl2W 1.781(12) . ? C1X H1X1 0.9900 . ? C1X H1X2 0.9900 . ? C1Y Cl2Y 1.654(12) . ? C1Y Cl1Z 1.728(13) . ? C1Y Cl1Y 1.739(11) . ? C1Y H1Y1 0.9900 . ? C1Y H1Y2 0.9900 . ? 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 C9 P1 C1 C4 47.2(7) . . . . ? C5 P1 C1 C4 168.4(4) . . . . ? Pt1 P1 C1 C4 -67.8(4) . . . . ? C9 P1 C1 C2 -74.6(6) . . . . ? C5 P1 C1 C2 46.6(5) . . . . ? Pt1 P1 C1 C2 170.4(4) . . . . ? C9 P1 C1 C3 162.7(6) . . . . ? C5 P1 C1 C3 -76.1(4) . . . . ? Pt1 P1 C1 C3 47.7(4) . . . . ? C21 P2 C13 C16 46.3(5) . . . . ? C17 P2 C13 C16 -76.2(6) . . . . ? Pt1 P2 C13 C16 163.3(4) . . . . ? C21 P2 C13 C14 -76.7(4) . . . . ? C17 P2 C13 C14 160.9(5) . . . . ? Pt1 P2 C13 C14 40.3(4) . . . . ? C21 P2 C13 C15 168.8(4) . . . . ? C17 P2 C13 C15 46.4(6) . . . . ? Pt1 P2 C13 C15 -74.2(4) . . . . ? C21 P2 C17 C19 45.2(9) . . . . ? C13 P2 C17 C19 167.3(6) . . . . ? Pt1 P2 C17 C19 -70.2(8) . . . . ? C21 P2 C17 C18 163.0(8) . . . . ? C13 P2 C17 C18 -74.9(10) . . . . ? Pt1 P2 C17 C18 47.6(11) . . . . ? C21 P2 C17 C20 -78.2(10) . . . . ? C13 P2 C17 C20 43.9(10) . . . . ? Pt1 P2 C17 C20 166.4(8) . . . . ? C17 P2 C21 C24 44.1(7) . . . . ? C13 P2 C21 C24 -78.9(5) . . . . ? Pt1 P2 C21 C24 160.8(4) . . . . ? C17 P2 C21 C22 168.4(7) . . . . ? C13 P2 C21 C22 45.4(5) . . . . ? Pt1 P2 C21 C22 -74.9(4) . . . . ? C17 P2 C21 C23 -77.8(7) . . . . ? C13 P2 C21 C23 159.2(4) . . . . ? Pt1 P2 C21 C23 38.9(5) . . . . ?