#------------------------------------------------------------------------------ #$Date: 2016-03-26 11:46:54 +0000 (Sat, 26 Mar 2016) $ #$Revision: 180235 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112196.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_7112196 loop_ _publ_author_name 'Perutz, Robin N' 'Jasim, Naser A' 'Procacci, Barbara' 'Whitwood, Adrian C' _publ_contact_author_address ;Department of Chemistry University of York York YO10 5DD ; _publ_contact_author_email robin.perutz@york.ac.uk _publ_contact_author_name 'Professor Robin N Perutz' _publ_contact_author_phone '(+44)904 322549' _publ_section_title ; Oxidative addition of ether O-methyl bonds at a Pt(0) centre ; _journal_name_full Chem.Commun. _journal_page_first 3914 _journal_paper_doi 10.1039/C4CC00853G _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C37 H59 F3 O P2 Pt' _chemical_formula_sum 'C37 H59 F3 O P2 Pt' _chemical_formula_weight 833.87 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2014-01-20 _audit_creation_method ; Olex2 1.2 (compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736) ; _cell_angle_alpha 90 _cell_angle_beta 102.3566(14) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.72738(15) _cell_length_b 26.6352(4) _cell_length_c 13.74424(18) _cell_measurement_reflns_used 19988 _cell_measurement_temperature 110.05(10) _cell_measurement_theta_max 32.1010 _cell_measurement_theta_min 3.2580 _cell_volume 3478.51(9) _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, 2008)' _computing_structure_solution ; Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008; Palatinus et al., 2012) ; _diffrn_ambient_temperature 110.05(10) _diffrn_detector_area_resol_mean 16.1450 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'SuperNova, Single source at offset, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0439272000 _diffrn_orient_matrix_UB_12 -0.0162412000 _diffrn_orient_matrix_UB_13 -0.0207670000 _diffrn_orient_matrix_UB_21 -0.0076869000 _diffrn_orient_matrix_UB_22 -0.0188514000 _diffrn_orient_matrix_UB_23 0.0348737000 _diffrn_orient_matrix_UB_31 -0.0598786000 _diffrn_orient_matrix_UB_32 -0.0094925000 _diffrn_orient_matrix_UB_33 -0.0337960000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0335 _diffrn_reflns_av_unetI/netI 0.0281 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 41481 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.214 _diffrn_reflns_theta_max 30.046 _diffrn_reflns_theta_min 2.798 _diffrn_source 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 4.171 _exptl_absorpt_correction_T_max 0.559 _exptl_absorpt_correction_T_min 0.314 _exptl_absorpt_correction_type analytical _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) 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)' _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.592 _exptl_crystal_description block _exptl_crystal_F_000 1696 _exptl_crystal_size_max 0.3546 _exptl_crystal_size_mid 0.171 _exptl_crystal_size_min 0.1671 _refine_diff_density_max 0.867 _refine_diff_density_min -0.909 _refine_diff_density_rms 0.093 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 450 _refine_ls_number_reflns 10210 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.071 _refine_ls_R_factor_all 0.0257 _refine_ls_R_factor_gt 0.0217 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+2.9793P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.0457 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9326 _reflns_number_total 10210 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c4cc00853g2.cif _cod_data_source_block added_by_encifer _cod_database_code 7112196 #BEGIN Tags that were not found in dictionaries: _shelxl_version_number 2013-4 _chemical_oxdiff_formula 'C37 H59 F3 O1 P2 Pt1' _chemical_oxdiff_usercomment 'Naser's 2,3,6-trifluoroanisol-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. ; _reflns_odcompleteness_completeness 99.85 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 30.01 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C2A) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C3A) = Uanis(C7) Uanis(F7) = Uanis(F3A) Uanis(F4) = Uanis(F6A) Uanis(C25A) = Uanis(C26A) Uanis(C4A) = Uanis(C6) Uanis(C7A) = Uanis(C3) Uanis(C6A) = Uanis(C4) Uanis(C2) = Uanis(C2A) 3. Others Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)= Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)= Sof(H26D)=Sof(H27C)=Sof(H27D)=Sof(F3A)=Sof(F6A)=Sof(F7A)=1-FVAR(1) Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H24A)= Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H27A)= Sof(H27B)=Sof(F3)=Sof(F4)=Sof(F7)=FVAR(1) 4.a Ternary CH refined with riding coordinates: C8(H8), C13(H13), C18(H18), C23(H23), C28(H28), C33(H33) 4.b Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B), C24(H24C,H24D), C25(H25A, H25B), C25A(H25C,H25D), C26(H26A,H26B), C26A(H26C,H26D), C27(H27C,H27D), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B) 4.c Aromatic/amide H refined with riding coordinates: C5(H5), C5A(H5A), C6(H6), C6A(H6A) 4.d Idealised Me refined as rotating group: C1(H1A,H1B,H1C) ; _shelx_res_file ; TITL rnp1344 in P2(1)/n CELL 0.71 9.727381 26.635179 13.744239 90 102.3566 90 ZERR 4 0.000147 0.000389 0.000183 0 0.0014 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H F O P Pt UNIT 148 236 12 4 8 4 ISOR 0.005 0.01 C2A C2 EADP C3A C7 EADP F7 F3A EADP F4 F6A EADP C25A C26A EADP C4A C6 EADP C7A C3 EADP C6A C4 EADP C2 C2A L.S. 9 0 0 PLAN 20 TEMP -163.1(1) MORE -1 BOND $H fmap 2 53 acta CONF REM X:\frames\2013_finished\rnp1344\struct\olex2_rnp1344\rnp1344.hkl WGHT 0.012200 2.979300 FVAR 2.49561 0.67807 C1 1 0.039778 0.423289 0.444907 11.00000 0.02675 0.01748 = 0.01007 -0.00436 -0.00091 0.00557 AFIX 137 H1A 2 0.098095 0.453455 0.447341 11.00000 -1.50000 H1B 2 0.090948 0.397857 0.490121 11.00000 -1.50000 H1C 2 -0.047902 0.431807 0.465348 11.00000 -1.50000 AFIX 0 PART 1 C2 1 0.044071 0.363147 0.099443 21.00000 0.02127 0.01221 = 0.00682 -0.00202 -0.00097 0.00217 PART 0 PART 2 C2A 1 0.025742 0.357338 0.088450 -21.00000 0.02127 0.01221 = 0.00682 -0.00202 -0.00097 0.00217 PART 0 PART 1 C3 1 0.021030 0.327507 0.019541 21.00000 0.02056 0.01186 = 0.01174 -0.00093 0.00043 -0.00196 PART 0 PART 2 C3A 1 0.149955 0.381323 0.098979 -21.00000 0.02047 0.00992 = 0.02079 0.00583 0.01069 0.00059 PART 0 PART 1 C4 1 0.112814 0.319893 -0.043116 21.00000 0.03785 0.01531 = 0.01135 -0.00357 0.00266 0.00909 PART 0 PART 2 C4A 1 0.227755 0.370229 0.023029 -21.00000 0.01439 0.02240 = 0.02783 0.00356 0.01040 -0.00487 PART 0 PART 1 C5 1 0.235521 0.346972 -0.034607 21.00000 0.02031 0.02570 = 0.02187 0.00382 0.01153 0.00830 AFIX 43 H5 2 0.298214 0.341506 -0.077901 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C5A 1 0.190939 0.335691 -0.046721 -21.00000 0.01323 0.02203 = 0.02185 0.00041 0.00818 0.00238 AFIX 43 H5A 2 0.249139 0.328913 -0.092552 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C6 1 0.262378 0.382439 0.040167 21.00000 0.01439 0.02240 = 0.02783 0.00356 0.01040 -0.00487 AFIX 43 H6 2 0.346683 0.401547 0.049872 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C6A 1 0.068873 0.309987 -0.052121 -21.00000 0.03785 0.01531 = 0.01135 -0.00357 0.00266 0.00909 AFIX 43 H6A 2 0.040569 0.284959 -0.101600 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C7 1 0.170783 0.390456 0.099832 21.00000 0.02047 0.00992 = 0.02079 0.00583 0.01069 0.00059 PART 0 PART 2 C7A 1 -0.013573 0.320905 0.015759 -21.00000 0.02056 0.01186 = 0.01174 -0.00093 0.00043 -0.00196 PART 0 C8 1 0.025503 0.267515 0.272453 11.00000 0.01542 0.01263 = 0.01057 -0.00091 0.00260 -0.00020 AFIX 13 H8 2 0.043110 0.280433 0.207897 11.00000 -1.20000 AFIX 0 C9 1 -0.132693 0.254776 0.251818 11.00000 0.01613 0.01833 = 0.01965 -0.00175 -0.00157 -0.00125 AFIX 23 H9A 2 -0.166239 0.251305 0.314599 11.00000 -1.20000 H9B 2 -0.189328 0.280752 0.209757 11.00000 -1.20000 AFIX 0 C10 1 -0.139292 0.204798 0.197004 11.00000 0.02658 0.01750 = 0.02325 -0.00410 -0.00368 -0.00439 AFIX 23 H10A 2 -0.132516 0.209822 0.126815 11.00000 -1.20000 H10B 2 -0.227726 0.186720 0.198546 11.00000 -1.20000 AFIX 0 C11 1 -0.011664 0.176171 0.254920 11.00000 0.02700 0.01379 = 0.02781 -0.00202 0.00035 -0.00168 AFIX 23 H11A 2 0.020430 0.150948 0.211751 11.00000 -1.20000 H11B 2 -0.035110 0.158762 0.312911 11.00000 -1.20000 AFIX 0 C12 1 0.102940 0.216001 0.289376 11.00000 0.01797 0.01276 = 0.01780 -0.00162 0.00459 0.00118 AFIX 23 H12A 2 0.176615 0.213838 0.249775 11.00000 -1.20000 H12B 2 0.147430 0.211350 0.360620 11.00000 -1.20000 AFIX 0 C13 1 0.272192 0.313416 0.394919 11.00000 0.01222 0.01175 = 0.01274 0.00037 0.00191 0.00069 AFIX 13 H13 2 0.297179 0.282614 0.436547 11.00000 -1.20000 AFIX 0 C14 1 0.342088 0.309221 0.303487 11.00000 0.01561 0.02398 = 0.01601 -0.00039 0.00494 0.00003 AFIX 23 H14A 2 0.355266 0.273582 0.287169 11.00000 -1.20000 H14B 2 0.283104 0.325745 0.244553 11.00000 -1.20000 AFIX 0 C15 1 0.485262 0.335927 0.334434 11.00000 0.01997 0.03461 = 0.02841 -0.00598 0.01064 -0.00805 AFIX 23 H15A 2 0.562541 0.313343 0.325679 11.00000 -1.20000 H15B 2 0.487513 0.366441 0.293677 11.00000 -1.20000 AFIX 0 C16 1 0.500435 0.349784 0.444258 11.00000 0.01571 0.02187 = 0.02427 -0.00002 0.00110 -0.00359 AFIX 23 H16A 2 0.544497 0.322156 0.488265 11.00000 -1.20000 H16B 2 0.557324 0.380637 0.461038 11.00000 -1.20000 AFIX 0 C17 1 0.348362 0.358273 0.453179 11.00000 0.01665 0.01367 = 0.01551 -0.00012 -0.00014 -0.00146 AFIX 23 H17A 2 0.311490 0.390566 0.422651 11.00000 -1.20000 H17B 2 0.339578 0.357673 0.523613 11.00000 -1.20000 AFIX 0 C18 1 0.029951 0.300972 0.480502 11.00000 0.01483 0.01900 = 0.00990 0.00034 0.00272 0.00008 AFIX 13 H18 2 0.092584 0.321152 0.533455 11.00000 -1.20000 AFIX 0 C19 1 -0.122439 0.314540 0.487821 11.00000 0.01629 0.03402 = 0.01525 -0.00295 0.00436 0.00355 AFIX 23 H19A 2 -0.129257 0.350408 0.505084 11.00000 -1.20000 H19B 2 -0.189146 0.307786 0.423957 11.00000 -1.20000 AFIX 0 C20 1 -0.154116 0.280489 0.571249 11.00000 0.02439 0.02408 = 0.02790 -0.00843 0.01583 -0.00884 AFIX 23 H20A 2 -0.170372 0.301062 0.627715 11.00000 -1.20000 H20B 2 -0.239162 0.259994 0.545966 11.00000 -1.20000 AFIX 0 C21 1 -0.025424 0.246563 0.604776 11.00000 0.02571 0.03114 = 0.01459 0.00245 0.00632 -0.00839 AFIX 23 H21A 2 -0.054369 0.212226 0.619363 11.00000 -1.20000 H21B 2 0.037897 0.260261 0.665035 11.00000 -1.20000 AFIX 0 C22 1 0.047226 0.246309 0.516153 11.00000 0.01830 0.02173 = 0.01337 0.00295 0.00486 -0.00168 AFIX 23 H22A 2 0.000240 0.222863 0.463554 11.00000 -1.20000 H22B 2 0.147779 0.237049 0.537187 11.00000 -1.20000 AFIX 0 C23 1 -0.231395 0.471177 0.124731 11.00000 0.01846 0.02023 = 0.01339 -0.00329 -0.00149 0.00544 AFIX 13 H23 2 -0.286823 0.503050 0.119523 11.00000 -1.20000 AFIX 0 C24 1 -0.338274 0.427728 0.109017 11.00000 0.01835 0.04393 = 0.02068 -0.01321 0.00153 -0.00555 PART 1 AFIX 23 H24A 2 -0.415852 0.434076 0.143748 21.00000 -1.20000 H24B 2 -0.292559 0.395390 0.132135 21.00000 -1.20000 AFIX 23 PART 0 PART 2 H24C 2 -0.432119 0.439779 0.115627 -21.00000 -1.20000 H24D 2 -0.307446 0.400819 0.158573 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C25 1 -0.391458 0.428394 -0.005717 21.00000 0.02141 0.06527 = 0.02135 -0.01632 -0.00344 0.00084 AFIX 23 H25A 2 -0.436568 0.396102 -0.029859 21.00000 -1.20000 H25B 2 -0.459768 0.455943 -0.026441 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C25A 1 -0.343666 0.408097 0.002188 -21.00000 0.01634 0.05367 = 0.01996 -0.01928 0.00054 -0.00128 AFIX 23 H25C 2 -0.280203 0.379017 0.002444 -21.00000 -1.20000 H25D 2 -0.440513 0.398540 -0.031516 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C26 1 -0.258708 0.436774 -0.044939 21.00000 0.03491 0.05818 = 0.01549 -0.01425 0.00271 0.00265 AFIX 23 H26A 2 -0.280966 0.454237 -0.110005 21.00000 -1.20000 H26B 2 -0.212906 0.404345 -0.053374 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C26A 1 -0.292456 0.454114 -0.046862 -21.00000 0.01634 0.05367 = 0.01996 -0.01928 0.00054 -0.00128 AFIX 23 H26C 2 -0.364241 0.481048 -0.058741 -21.00000 -1.20000 H26D 2 -0.266298 0.445289 -0.110493 -21.00000 -1.20000 AFIX 0 PART 0 C27 1 -0.161777 0.469455 0.033864 11.00000 0.02800 0.02638 = 0.01212 0.00052 0.00240 0.00133 PART 2 AFIX 23 H27C 2 -0.086080 0.443977 0.041885 -21.00000 -1.20000 H27D 2 -0.124283 0.502607 0.019825 -21.00000 -1.20000 AFIX 23 PART 0 PART 1 H27A 2 -0.066646 0.454453 0.052479 21.00000 -1.20000 H27B 2 -0.153375 0.503700 0.007745 21.00000 -1.20000 AFIX 0 PART 0 C28 1 0.020992 0.519822 0.230821 11.00000 0.01764 0.01405 = 0.01501 0.00025 0.00539 0.00103 AFIX 13 H28 2 0.072719 0.505868 0.181353 11.00000 -1.20000 AFIX 0 C29 1 0.134117 0.531165 0.326905 11.00000 0.01578 0.01942 = 0.01893 0.00003 0.00173 -0.00010 AFIX 23 H29A 2 0.093738 0.528366 0.386968 11.00000 -1.20000 H29B 2 0.214825 0.507843 0.333454 11.00000 -1.20000 AFIX 0 C30 1 0.178986 0.585023 0.312068 11.00000 0.02547 0.01945 = 0.01829 -0.00474 0.00200 -0.00757 AFIX 23 H30A 2 0.223478 0.600754 0.376364 11.00000 -1.20000 H30B 2 0.245418 0.586344 0.266700 11.00000 -1.20000 AFIX 0 C31 1 0.040538 0.610526 0.266035 11.00000 0.04162 0.01485 = 0.02555 -0.00396 -0.00437 0.00081 AFIX 23 H31A 2 0.056930 0.642218 0.232630 11.00000 -1.20000 H31B 2 -0.014382 0.617914 0.317229 11.00000 -1.20000 AFIX 0 C32 1 -0.035863 0.572071 0.190376 11.00000 0.02397 0.01494 = 0.01714 0.00224 0.00229 -0.00189 AFIX 23 H32A 2 -0.015400 0.578220 0.123861 11.00000 -1.20000 H32B 2 -0.138868 0.574057 0.184894 11.00000 -1.20000 AFIX 0 C33 1 -0.212098 0.497577 0.333594 11.00000 0.01497 0.01341 = 0.01464 -0.00178 0.00377 0.00032 AFIX 13 H33 2 -0.142948 0.506480 0.396130 11.00000 -1.20000 AFIX 0 C34 1 -0.306314 0.544562 0.304545 11.00000 0.02183 0.01443 = 0.02693 -0.00098 0.00927 0.00402 AFIX 23 H34A 2 -0.252916 0.575817 0.325153 11.00000 -1.20000 H34B 2 -0.344978 0.545675 0.231837 11.00000 -1.20000 AFIX 0 C35 1 -0.423362 0.537472 0.361817 11.00000 0.02444 0.02040 = 0.03788 -0.00280 0.01417 0.00492 AFIX 23 H35A 2 -0.390552 0.546438 0.432906 11.00000 -1.20000 H35B 2 -0.506708 0.558112 0.332814 11.00000 -1.20000 AFIX 0 C36 1 -0.456714 0.481874 0.349663 11.00000 0.02189 0.02375 = 0.04373 -0.00136 0.01224 0.00020 AFIX 23 H36A 2 -0.514983 0.474623 0.282803 11.00000 -1.20000 H36B 2 -0.506941 0.470036 0.400847 11.00000 -1.20000 AFIX 0 C37 1 -0.312136 0.457298 0.363179 11.00000 0.01925 0.01654 = 0.02168 -0.00062 0.00767 -0.00040 AFIX 23 H37A 2 -0.316881 0.427351 0.319922 11.00000 -1.20000 H37B 2 -0.277875 0.446798 0.433277 11.00000 -1.20000 AFIX 0 PART 1 F3 3 -0.097470 0.299414 0.007673 21.00000 0.03026 0.01751 = 0.02265 -0.00997 0.00282 -0.01153 PART 0 PART 2 F3A 3 0.202176 0.419681 0.157010 -21.00000 0.02613 0.02428 = 0.02332 -0.01211 0.01247 -0.00552 PART 0 PART 1 F4 3 0.078739 0.284543 -0.115932 21.00000 0.04614 0.03552 = 0.02508 -0.01083 0.01044 0.00487 PART 0 PART 2 F6A 3 0.346184 0.400096 0.026885 -21.00000 0.04614 0.03552 = 0.02508 -0.01083 0.01044 0.00487 PART 0 PART 1 F7 3 0.202856 0.425477 0.176023 21.00000 0.02613 0.02428 = 0.02332 -0.01211 0.01247 -0.00552 PART 0 PART 2 F7A 3 -0.135480 0.295316 0.010862 -21.00000 0.03446 0.02629 = 0.02484 -0.00679 -0.00019 -0.02209 PART 0 O1 4 -0.050844 0.367311 0.153494 11.00000 0.02234 0.01766 = 0.00782 -0.00302 0.00350 -0.00075 P1 5 0.079631 0.318456 0.362726 11.00000 0.01246 0.01080 = 0.00889 -0.00151 0.00175 0.00020 P2 5 -0.108343 0.471976 0.247001 11.00000 0.01341 0.01098 = 0.01022 -0.00228 0.00150 0.00077 PT1 6 -0.005941 0.395503 0.302155 11.00000 0.01354 0.01089 = 0.00843 -0.00172 0.00155 0.00122 HKLF 4 REM rnp1344 in P2(1)/n REM R1 = 0.0217 for 9326 Fo > 4sig(Fo) and 0.0257 for all 10210 data REM 450 parameters refined using 12 restraints END WGHT 0.0122 2.9793 REM Highest difference peak 0.867, deepest hole -0.909, 1-sigma level 0.093 Q1 1 0.3434 0.4228 0.0367 11.00000 0.05 0.87 Q2 1 0.0783 0.3995 0.3790 11.00000 0.05 0.78 Q3 1 0.3600 0.3768 0.0262 11.00000 0.05 0.76 Q4 1 -0.0960 0.3985 0.2280 11.00000 0.05 0.61 Q5 1 0.1797 0.3208 0.3759 11.00000 0.05 0.50 Q6 1 -0.0004 0.3340 0.3017 11.00000 0.05 0.46 Q7 1 0.0876 0.4014 0.3145 11.00000 0.05 0.46 Q8 1 0.0545 0.3629 0.2774 11.00000 0.05 0.44 Q9 1 0.3184 0.3164 0.3529 11.00000 0.05 0.42 Q10 1 0.0715 0.2412 0.2761 11.00000 0.05 0.41 Q11 1 -0.0749 0.3623 0.3167 11.00000 0.05 0.40 Q12 1 0.3109 0.3615 0.4976 11.00000 0.05 0.40 Q13 1 -0.0754 0.4208 0.3528 11.00000 0.05 0.39 Q14 1 -0.0371 0.4972 0.2349 11.00000 0.05 0.38 Q15 1 -0.0267 0.6781 0.2213 11.00000 0.05 0.37 Q16 1 0.2265 0.3812 0.0786 11.00000 0.05 0.37 Q17 1 0.0751 0.3810 0.0844 11.00000 0.05 0.37 Q18 1 -0.4141 0.4954 0.4100 11.00000 0.05 0.35 Q19 1 -0.1751 0.4888 0.2816 11.00000 0.05 0.34 Q20 1 0.0425 0.3231 -0.0247 11.00000 0.05 0.34 ; _shelx_res_checksum 25963 _shelx_hkl_file ; 0 0 2 319526. 6620.80 5 0 0 2 309803. 6705.85 2 0 0 -2 312378. 6622.45 5 0 0 3 259.156 115.558 5 0 0 3 10.7899 72.2082 8 0 0 -3 185.430 96.1645 5 0 0 -3-22.4806 82.9888 2 0 0 4 121912. 3050.17 8 0 0 -4 115926. 2853.01 5 0 0 -4 121183. 3072.57 2 0 0 -5 355.721 181.906 2 0 0 5 381.283 151.804 8 0 0 5 91.6900 108.596 5 0 0 -5 48.5222 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-6 6 12537.6 1609.27 7 -13 6 5 12033.6 1708.27 1 -13 -6 5 11174.5 1470.14 7 -13 -6 5 10548.1 1573.61 1 -13 -6 4 18293.2 2037.79 1 -13 -6 4 21232.2 2012.89 7 -13 6 4 18915.7 2073.64 1 13 -6 -3 13219.0 1630.93 5 -13 -6 3 12705.3 1534.27 7 -13 -6 3 15364.6 1822.65 1 -13 6 3 16019.7 1892.57 1 13 -6 -2 13062.8 1702.30 5 -13 -6 2 15688.3 1723.31 7 -13 6 2 14278.4 1776.81 1 -13 6 1 15447.6 1825.37 1 13 -6 -1 13772.8 1721.16 5 -13 -6 1 11144.6 1457.29 7 13 -6 0 2981.48 941.138 5 -13 -6 0 2641.15 838.677 7 -13 6 0 2804.90 863.725 1 13 -6 1 774.513 711.041 5 -13 -6 -1-58.4978 417.394 7 -13 6 -1 123.073 676.737 1 -13 -7 8 235.703 494.224 1 -13 -7 8 1405.75 810.157 7 -13 7 8 850.641 703.038 1 -13 -7 7 28977.5 2445.04 7 -13 -7 7 31040.7 2682.90 1 -13 7 7 34070.4 2962.89 1 -13 7 6-890.485 866.473 1 -13 -7 6-10.5265 546.419 7 -13 -7 6 371.709 712.776 1 -13 7 5 4335.07 1133.00 1 -13 -7 5 5785.41 1234.23 1 -13 -7 5 3956.40 980.379 7 -13 -7 4 418.924 670.961 1 -13 7 4-327.533 668.295 1 -13 -7 4 278.586 477.785 7 13 -7 -3 3122.49 948.751 5 -13 -7 3 2831.41 804.367 7 -13 7 3 4044.20 1098.63 1 13 -7 -2 695.532 656.969 5 -13 -7 2 592.293 594.034 7 -13 7 2-1114.91 723.063 1 13 -7 -1 13932.3 1716.20 5 -13 -7 1 11743.6 1491.48 7 -13 7 1 15197.7 1833.77 1 13 -7 0 240.253 637.755 5 -13 7 0 1379.23 837.523 1 -13 -7 0 1467.73 687.262 7 -13 -8 8 1093.90 688.834 7 -13 -8 8 1436.60 762.253 1 -13 8 8 791.437 711.689 1 -13 -8 7-493.313 646.266 7 -13 8 7 521.232 610.394 1 -13 8 6 11812.8 1732.01 1 -13 -8 6 10758.1 1639.17 1 -13 8 5 12461.7 1712.25 1 -13 -8 5 14737.7 1837.53 1 -13 -8 5 12381.3 1567.03 7 13 -8 -4 24449.7 2226.82 5 -13 -8 4 24073.3 2190.56 7 -13 8 4 26733.4 2486.54 1 13 -8 -3 8709.80 1389.26 5 -13 -8 3 8137.98 1266.25 7 -13 8 3 6124.35 1289.23 1 -13 8 2 29475.8 2565.99 1 13 -8 -2 25722.8 2314.94 5 -13 -8 2 24515.6 2164.17 7 13 -8 -1 2417.88 847.209 5 -13 -8 1 2128.02 788.210 7 -13 8 1 682.130 642.967 1 -13 8 0 9364.83 1472.34 1 13 -8 0 9500.52 1517.83 5 -13 -8 0 8945.55 1333.20 7 -13 -9 7 5239.06 1140.21 7 -13 -9 7 5429.57 1208.76 1 -13 9 7 7089.25 1421.02 1 13 -9 -6 18076.2 1932.61 5 -13 -9 6 19898.3 2150.35 1 -13 9 6 20175.4 2256.97 1 -13 9 5-259.861 627.979 1 13 -9 -5 2025.50 853.304 5 -13 -9 5 1210.06 681.202 7 -13 9 4 3192.09 967.649 1 13 -9 -4 2679.45 951.619 5 -13 -9 4 2177.10 866.863 7 13 -9 -3 1826.49 800.985 5 -13 9 3 326.244 602.591 1 -13 -9 3 683.305 559.650 7 13 -9 -2 4343.05 1107.39 5 -13 -9 2 4922.12 1067.54 7 -13 9 2 3836.09 1017.49 1 13 -9 -1 13139.3 1724.20 5 -13 -9 1 11130.4 1488.64 7 -13 9 1 10695.6 1583.49 1 13 -9 0 37172.3 2832.03 5 -13 9 0 37506.0 2842.96 1 -13 -9 0 33008.1 2548.97 7 13 -10 -7 8270.52 1364.66 5 -13 -10 7 4396.23 1031.65 7 -13 -10 7 7576.59 1389.43 1 13 -10 -6 7112.65 1251.32 5 -13 10 6 8649.08 1565.12 1 13 -10 -5 30710.1 2519.60 5 -13 -10 5 35081.0 2689.41 7 -13 10 5 32939.3 2878.48 1 -13 10 4 11050.4 1693.99 1 13 -10 -4 10320.1 1478.26 5 -13 -10 4 11019.1 1548.68 7 13 -10 -3 41730.8 2940.16 5 -13 -10 3 36307.9 2716.19 7 -13 10 3 38612.0 3050.39 1 13 -10 -2 5163.91 1123.09 5 -13 -10 2 3543.08 929.608 7 -13 10 2 4784.14 1073.62 1 13 -10 -1 26656.7 2429.48 5 -13 10 1 22726.1 2296.10 1 -13 -10 1 29092.4 2385.22 7 13 -11 -6 9743.80 1454.67 5 13 -11 -5 12559.3 1599.78 5 -13 -11 5 10650.2 1518.68 7 -13 11 5 14647.4 1937.73 1 -13 11 4 279.463 615.026 1 13 -11 -4 573.553 701.184 5 -13 -11 4 822.452 721.459 7 -13 11 3 1488.01 691.563 1 13 -11 -3 1942.25 861.148 5 -13 -11 3 1204.40 614.858 7 13 -11 -2 12105.1 1678.70 5 -13 11 2 11830.0 1689.69 1 -13 -11 2 14518.0 1716.28 7 13 -12 -4 60504.5 3586.40 5 -13 -12 4 54185.9 3472.63 7 -13 12 4 61453.6 3961.12 1 0 0 0 0.00 0.00 0 TITL rnp1344 in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 9.727381 26.635179 13.744239 90.0000 102.3566 90.0000 ZERR 4.00 0.000147 0.000389 0.000183 0.0000 0.0014 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H O F P Pt UNIT 148.00 236.00 4.00 12.00 8.00 4.00 TREF HKLF 4 END ; _shelx_hkl_checksum 70496 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0398(2) 0.42329(8) 0.44491(15) 0.0188(4) Uani 1 1 d . . . . . H1A H 0.0981 0.4535 0.4473 0.028 Uiso 1 1 calc GR . . . . H1B H 0.0909 0.3979 0.4901 0.028 Uiso 1 1 calc GR . . . . H1C H -0.0479 0.4318 0.4653 0.028 Uiso 1 1 calc GR . . . . C2 C 0.0441(11) 0.3631(4) 0.0994(7) 0.0140(12) Uani 0.678(3) 1 d . U P A 1 C2A C 0.026(3) 0.3573(9) 0.0884(18) 0.0140(12) Uani 0.322(3) 1 d . U P A 2 C3 C 0.0210(6) 0.3275(3) 0.0195(6) 0.0152(12) Uani 0.678(3) 1 d . . P A 1 C3A C 0.150(3) 0.3813(8) 0.099(2) 0.0161(12) Uani 0.322(3) 1 d . . P A 2 C4 C 0.1128(6) 0.3199(2) -0.0431(5) 0.0219(13) Uani 0.678(3) 1 d . . P A 1 C4A C 0.2278(12) 0.3702(4) 0.0230(10) 0.0207(9) Uani 0.322(3) 1 d . . P A 2 C5 C 0.2355(6) 0.3470(2) -0.0346(5) 0.0216(11) Uani 0.678(3) 1 d . . P A 1 H5 H 0.2982 0.3415 -0.0779 0.026 Uiso 0.678(3) 1 calc R . P A 1 C5A C 0.1909(12) 0.3357(5) -0.0467(11) 0.018(2) Uani 0.322(3) 1 d . . P A 2 H5A H 0.2491 0.3289 -0.0926 0.022 Uiso 0.322(3) 1 calc R . P A 2 C6 C 0.2624(5) 0.38244(17) 0.0402(4) 0.0207(9) Uani 0.678(3) 1 d . . P A 1 H6 H 0.3467 0.4015 0.0499 0.025 Uiso 0.678(3) 1 calc R . P A 1 C6A C 0.0689(16) 0.3100(6) -0.0521(12) 0.0219(13) Uani 0.322(3) 1 d . . P A 2 H6A H 0.0406 0.2850 -0.1016 0.026 Uiso 0.322(3) 1 calc R . P A 2 C7 C 0.1708(11) 0.3905(3) 0.0998(10) 0.0161(12) Uani 0.678(3) 1 d . . P A 1 C7A C -0.0136(18) 0.3209(8) 0.0158(16) 0.0152(12) Uani 0.322(3) 1 d . . P A 2 C8 C 0.0255(2) 0.26751(7) 0.27245(14) 0.0129(4) Uani 1 1 d . . . . . H8 H 0.0431 0.2804 0.2079 0.015 Uiso 1 1 calc R . . . . C9 C -0.1327(2) 0.25478(8) 0.25182(16) 0.0188(4) Uani 1 1 d . . . . . H9A H -0.1662 0.2513 0.3146 0.023 Uiso 1 1 calc R . . . . H9B H -0.1893 0.2808 0.2098 0.023 Uiso 1 1 calc R . . . . C10 C -0.1393(3) 0.20480(8) 0.19700(17) 0.0238(5) Uani 1 1 d . . . . . H10A H -0.1325 0.2098 0.1268 0.029 Uiso 1 1 calc R . . . . H10B H -0.2277 0.1867 0.1985 0.029 Uiso 1 1 calc R . . . . C11 C -0.0117(2) 0.17617(8) 0.25492(18) 0.0237(5) Uani 1 1 d . . . . . H11A H 0.0204 0.1509 0.2118 0.028 Uiso 1 1 calc R . . . . H11B H -0.0351 0.1588 0.3129 0.028 Uiso 1 1 calc R . . . . C12 C 0.1029(2) 0.21600(7) 0.28938(16) 0.0161(4) Uani 1 1 d . . . . . H12A H 0.1766 0.2138 0.2498 0.019 Uiso 1 1 calc R . . . . H12B H 0.1474 0.2114 0.3606 0.019 Uiso 1 1 calc R . . . . C13 C 0.2722(2) 0.31342(7) 0.39492(14) 0.0124(4) Uani 1 1 d . . . . . H13 H 0.2972 0.2826 0.4365 0.015 Uiso 1 1 calc R . . . . C14 C 0.3421(2) 0.30922(9) 0.30349(15) 0.0183(4) Uani 1 1 d . . . . . H14A H 0.3553 0.2736 0.2872 0.022 Uiso 1 1 calc R . . . . H14B H 0.2831 0.3257 0.2446 0.022 Uiso 1 1 calc R . . . . C15 C 0.4853(2) 0.33593(10) 0.33443(19) 0.0268(5) Uani 1 1 d . . . . . H15A H 0.5625 0.3133 0.3257 0.032 Uiso 1 1 calc R . . . . H15B H 0.4875 0.3664 0.2937 0.032 Uiso 1 1 calc R . . . . C16 C 0.5004(2) 0.34978(9) 0.44426(17) 0.0211(4) Uani 1 1 d . . . . . H16A H 0.5445 0.3222 0.4883 0.025 Uiso 1 1 calc R . . . . H16B H 0.5573 0.3806 0.4610 0.025 Uiso 1 1 calc R . . . . C17 C 0.3484(2) 0.35827(8) 0.45318(15) 0.0158(4) Uani 1 1 d . . . . . H17A H 0.3115 0.3906 0.4227 0.019 Uiso 1 1 calc R . . . . H17B H 0.3396 0.3577 0.5236 0.019 Uiso 1 1 calc R . . . . C18 C 0.0300(2) 0.30097(8) 0.48050(14) 0.0146(4) Uani 1 1 d . . . . . H18 H 0.0926 0.3212 0.5335 0.017 Uiso 1 1 calc R . . . . C19 C -0.1224(2) 0.31454(9) 0.48782(16) 0.0217(4) Uani 1 1 d . . . . . H19A H -0.1293 0.3504 0.5051 0.026 Uiso 1 1 calc R . . . . H19B H -0.1891 0.3078 0.4240 0.026 Uiso 1 1 calc R . . . . C20 C -0.1541(2) 0.28049(9) 0.57125(18) 0.0239(5) Uani 1 1 d . . . . . H20A H -0.1704 0.3011 0.6277 0.029 Uiso 1 1 calc R . . . . H20B H -0.2392 0.2600 0.5460 0.029 Uiso 1 1 calc R . . . . C21 C -0.0254(2) 0.24656(9) 0.60478(16) 0.0235(5) Uani 1 1 d . . . . . H21A H -0.0544 0.2122 0.6194 0.028 Uiso 1 1 calc R . . . . H21B H 0.0379 0.2603 0.6650 0.028 Uiso 1 1 calc R . . . . C22 C 0.0472(2) 0.24631(8) 0.51615(15) 0.0176(4) Uani 1 1 d . . . . . H22A H 0.0002 0.2229 0.4636 0.021 Uiso 1 1 calc R . . . . H22B H 0.1478 0.2370 0.5372 0.021 Uiso 1 1 calc R . . . . C23 C -0.2314(2) 0.47118(8) 0.12473(15) 0.0181(4) Uani 1 1 d . . . . . H23 H -0.2868 0.5030 0.1195 0.022 Uiso 1 1 calc R . . . . C24 C -0.3383(2) 0.42773(11) 0.10902(18) 0.0280(5) Uani 1 1 d . . . . . H24A H -0.4159 0.4341 0.1437 0.034 Uiso 0.678(3) 1 calc R . P A 1 H24B H -0.2926 0.3954 0.1321 0.034 Uiso 0.678(3) 1 calc R . P A 1 H24C H -0.4321 0.4398 0.1156 0.034 Uiso 0.322(3) 1 calc R . P A 2 H24D H -0.3074 0.4008 0.1586 0.034 Uiso 0.322(3) 1 calc R . P A 2 C25 C -0.3915(5) 0.4284(2) -0.0057(3) 0.0372(11) Uani 0.678(3) 1 d . . P A 1 H25A H -0.4366 0.3961 -0.0299 0.045 Uiso 0.678(3) 1 calc R . P A 1 H25B H -0.4598 0.4559 -0.0264 0.045 Uiso 0.678(3) 1 calc R . P A 1 C25A C -0.3437(10) 0.4081(4) 0.0022(7) 0.0305(17) Uani 0.322(3) 1 d . . P A 2 H25C H -0.2802 0.3790 0.0024 0.037 Uiso 0.322(3) 1 calc R . P A 2 H25D H -0.4405 0.3985 -0.0315 0.037 Uiso 0.322(3) 1 calc R . P A 2 C26 C -0.2587(6) 0.4368(2) -0.0449(4) 0.0366(13) Uani 0.678(3) 1 d . . P A 1 H26A H -0.2810 0.4542 -0.1100 0.044 Uiso 0.678(3) 1 calc R . P A 1 H26B H -0.2129 0.4043 -0.0534 0.044 Uiso 0.678(3) 1 calc R . P A 1 C26A C -0.2925(12) 0.4541(5) -0.0469(9) 0.0305(17) Uani 0.322(3) 1 d . . P A 2 H26C H -0.3642 0.4810 -0.0587 0.037 Uiso 0.322(3) 1 calc R . P A 2 H26D H -0.2663 0.4453 -0.1105 0.037 Uiso 0.322(3) 1 calc R . P A 2 C27 C -0.1618(2) 0.46945(9) 0.03386(15) 0.0225(5) Uani 1 1 d . . . . . H27C H -0.0861 0.4440 0.0419 0.027 Uiso 0.322(3) 1 calc R . P A 2 H27D H -0.1243 0.5026 0.0198 0.027 Uiso 0.322(3) 1 calc R . P A 2 H27A H -0.0666 0.4545 0.0525 0.027 Uiso 0.678(3) 1 calc R . P A 1 H27B H -0.1534 0.5037 0.0077 0.027 Uiso 0.678(3) 1 calc R . P A 1 C28 C 0.0210(2) 0.51982(8) 0.23082(15) 0.0153(4) Uani 1 1 d . . . . . H28 H 0.0727 0.5059 0.1814 0.018 Uiso 1 1 calc R . . . . C29 C 0.1341(2) 0.53117(8) 0.32690(16) 0.0183(4) Uani 1 1 d . . . . . H29A H 0.0937 0.5284 0.3870 0.022 Uiso 1 1 calc R . . . . H29B H 0.2148 0.5078 0.3335 0.022 Uiso 1 1 calc R . . . . C30 C 0.1790(2) 0.58502(8) 0.31207(17) 0.0215(4) Uani 1 1 d . . . . . H30A H 0.2235 0.6008 0.3764 0.026 Uiso 1 1 calc R . . . . H30B H 0.2454 0.5863 0.2667 0.026 Uiso 1 1 calc R . . . . C31 C 0.0405(3) 0.61053(9) 0.26603(19) 0.0291(5) Uani 1 1 d . . . . . H31A H 0.0569 0.6422 0.2326 0.035 Uiso 1 1 calc R . . . . H31B H -0.0144 0.6179 0.3172 0.035 Uiso 1 1 calc R . . . . C32 C -0.0359(2) 0.57207(8) 0.19038(16) 0.0190(4) Uani 1 1 d . . . . . H32A H -0.0154 0.5782 0.1239 0.023 Uiso 1 1 calc R . . . . H32B H -0.1389 0.5741 0.1849 0.023 Uiso 1 1 calc R . . . . C33 C -0.2121(2) 0.49758(7) 0.33359(15) 0.0142(4) Uani 1 1 d . . . . . H33 H -0.1429 0.5065 0.3961 0.017 Uiso 1 1 calc R . . . . C34 C -0.3063(2) 0.54456(8) 0.30454(17) 0.0205(4) Uani 1 1 d . . . . . H34A H -0.2529 0.5758 0.3252 0.025 Uiso 1 1 calc R . . . . H34B H -0.3450 0.5457 0.2318 0.025 Uiso 1 1 calc R . . . . C35 C -0.4234(3) 0.53747(9) 0.3618(2) 0.0265(5) Uani 1 1 d . . . . . H35A H -0.3906 0.5464 0.4329 0.032 Uiso 1 1 calc R . . . . H35B H -0.5067 0.5581 0.3328 0.032 Uiso 1 1 calc R . . . . C36 C -0.4567(3) 0.48187(9) 0.3497(2) 0.0290(5) Uani 1 1 d . . . . . H36A H -0.5150 0.4746 0.2828 0.035 Uiso 1 1 calc R . . . . H36B H -0.5069 0.4700 0.4008 0.035 Uiso 1 1 calc R . . . . C37 C -0.3121(2) 0.45730(8) 0.36318(17) 0.0187(4) Uani 1 1 d . . . . . H37A H -0.3169 0.4274 0.3199 0.022 Uiso 1 1 calc R . . . . H37B H -0.2779 0.4468 0.4333 0.022 Uiso 1 1 calc R . . . . F3 F -0.0975(7) 0.2994(3) 0.0077(7) 0.0239(11) Uani 0.678(3) 1 d . . P A 1 F3A F 0.202(2) 0.4197(7) 0.1570(12) 0.0235(8) Uani 0.322(3) 1 d . . P A 2 F4 F 0.0787(3) 0.28454(9) -0.11593(16) 0.0352(5) Uani 0.678(3) 1 d . . P A 1 F6A F 0.3462(6) 0.40010(18) 0.0269(3) 0.0352(5) Uani 0.322(3) 1 d . . P A 2 F7 F 0.2029(10) 0.4255(3) 0.1760(5) 0.0235(8) Uani 0.678(3) 1 d . . P A 1 F7A F -0.1355(15) 0.2953(8) 0.0109(16) 0.030(3) Uani 0.322(3) 1 d . . P A 2 O1 O -0.05084(16) 0.36731(5) 0.15349(10) 0.0159(3) Uani 1 1 d . . . . . P1 P 0.07963(5) 0.31846(2) 0.36273(4) 0.01080(9) Uani 1 1 d . . . . . P2 P -0.10834(5) 0.47198(2) 0.24700(4) 0.01169(9) Uani 1 1 d . . . . . Pt1 Pt -0.00594(2) 0.39550(2) 0.30216(2) 0.01107(2) Uani 1 1 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 C1 0.0268(11) 0.0175(10) 0.0101(9) -0.0044(8) -0.0009(8) 0.0056(9) C2 0.021(3) 0.012(2) 0.007(2) -0.0020(17) -0.0010(19) 0.0022(19) C2A 0.021(3) 0.012(2) 0.007(2) -0.0020(17) -0.0010(19) 0.0022(19) C3 0.021(4) 0.012(2) 0.0117(12) -0.0009(15) 0.000(3) -0.002(2) C3A 0.020(4) 0.010(3) 0.0208(11) 0.006(3) 0.011(2) 0.001(2) C4 0.038(5) 0.015(3) 0.0113(17) -0.0036(18) 0.003(3) 0.009(2) C4A 0.014(3) 0.022(3) 0.028(2) 0.0036(18) 0.0104(19) -0.0049(15) C5 0.020(3) 0.026(3) 0.022(2) 0.004(2) 0.012(2) 0.008(2) C5A 0.013(6) 0.022(6) 0.022(5) 0.000(4) 0.008(5) 0.002(4) C6 0.014(3) 0.022(3) 0.028(2) 0.0036(18) 0.0104(19) -0.0049(15) C6A 0.038(5) 0.015(3) 0.0113(17) -0.0036(18) 0.003(3) 0.009(2) C7 0.020(4) 0.010(3) 0.0208(11) 0.006(3) 0.011(2) 0.001(2) C7A 0.021(4) 0.012(2) 0.0117(12) -0.0009(15) 0.000(3) -0.002(2) C8 0.0154(9) 0.0126(8) 0.0106(8) -0.0009(7) 0.0026(7) -0.0002(7) C9 0.0161(10) 0.0183(10) 0.0196(10) -0.0018(8) -0.0016(8) -0.0012(8) C10 0.0266(12) 0.0175(10) 0.0233(11) -0.0041(9) -0.0037(9) -0.0044(9) C11 0.0270(12) 0.0138(10) 0.0278(12) -0.0020(9) 0.0003(9) -0.0017(9) C12 0.0180(10) 0.0128(9) 0.0178(9) -0.0016(8) 0.0046(8) 0.0012(8) C13 0.0122(9) 0.0117(8) 0.0127(8) 0.0004(7) 0.0019(7) 0.0007(7) C14 0.0156(10) 0.0240(11) 0.0160(9) -0.0004(8) 0.0049(8) 0.0000(9) C15 0.0200(11) 0.0346(13) 0.0284(12) -0.0060(11) 0.0106(9) -0.0080(10) C16 0.0157(10) 0.0219(10) 0.0243(11) 0.0000(9) 0.0011(8) -0.0036(9) C17 0.0166(10) 0.0137(9) 0.0155(9) -0.0001(8) -0.0001(8) -0.0015(8) C18 0.0148(9) 0.0190(9) 0.0099(8) 0.0003(7) 0.0027(7) 0.0001(8) C19 0.0163(10) 0.0340(12) 0.0153(9) -0.0029(9) 0.0044(8) 0.0036(10) C20 0.0244(12) 0.0241(11) 0.0279(12) -0.0084(10) 0.0158(10) -0.0088(9) C21 0.0257(12) 0.0311(12) 0.0146(9) 0.0025(9) 0.0063(8) -0.0084(10) C22 0.0183(10) 0.0217(10) 0.0134(9) 0.0029(8) 0.0049(8) -0.0017(8) C23 0.0185(10) 0.0202(10) 0.0134(9) -0.0033(8) -0.0015(8) 0.0054(8) C24 0.0183(11) 0.0439(15) 0.0207(11) -0.0132(11) 0.0015(9) -0.0055(11) C25 0.021(2) 0.065(3) 0.0213(19) -0.016(2) -0.0034(17) 0.001(2) C25A 0.016(3) 0.054(5) 0.020(3) -0.019(4) 0.001(3) -0.001(3) C26 0.035(3) 0.058(4) 0.0155(17) -0.014(2) 0.0027(19) 0.003(2) C26A 0.016(3) 0.054(5) 0.020(3) -0.019(4) 0.001(3) -0.001(3) C27 0.0280(12) 0.0264(11) 0.0121(9) 0.0005(9) 0.0024(8) 0.0013(10) C28 0.0176(10) 0.0141(9) 0.0150(9) 0.0003(8) 0.0054(8) 0.0010(8) C29 0.0158(10) 0.0194(10) 0.0189(10) 0.0000(8) 0.0017(8) -0.0001(8) C30 0.0255(12) 0.0195(10) 0.0183(10) -0.0047(8) 0.0020(9) -0.0076(9) C31 0.0416(15) 0.0149(10) 0.0255(12) -0.0040(9) -0.0044(11) 0.0008(10) C32 0.0240(11) 0.0149(9) 0.0171(10) 0.0022(8) 0.0023(8) -0.0019(8) C33 0.0150(9) 0.0134(9) 0.0146(9) -0.0018(7) 0.0038(7) 0.0003(8) C34 0.0218(11) 0.0144(9) 0.0269(11) -0.0010(9) 0.0093(9) 0.0040(8) C35 0.0244(12) 0.0204(11) 0.0379(14) -0.0028(10) 0.0142(10) 0.0049(9) C36 0.0219(12) 0.0238(12) 0.0437(15) -0.0014(11) 0.0122(11) 0.0002(10) C37 0.0193(10) 0.0165(9) 0.0217(10) -0.0006(8) 0.0077(8) -0.0004(8) F3 0.030(3) 0.0175(19) 0.0227(14) -0.0100(13) 0.003(2) -0.012(2) F3A 0.0261(7) 0.024(2) 0.023(3) -0.0121(16) 0.012(2) -0.0055(13) F4 0.0461(13) 0.0355(11) 0.0251(10) -0.0108(9) 0.0104(9) 0.0049(10) F6A 0.0461(13) 0.0355(11) 0.0251(10) -0.0108(9) 0.0104(9) 0.0049(10) F7 0.0261(7) 0.024(2) 0.023(3) -0.0121(16) 0.012(2) -0.0055(13) F7A 0.034(7) 0.026(3) 0.025(3) -0.007(3) 0.000(5) -0.022(5) O1 0.0223(8) 0.0177(7) 0.0078(6) -0.0030(5) 0.0035(5) -0.0007(6) P1 0.0125(2) 0.0108(2) 0.0089(2) -0.00151(18) 0.00175(17) 0.00020(18) P2 0.0134(2) 0.0110(2) 0.0102(2) -0.00228(18) 0.00150(18) 0.00077(19) Pt1 0.01354(4) 0.01089(4) 0.00843(3) -0.00172(3) 0.00155(2) 0.00122(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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0 -3 1 0.0855 0.0001 -3.0004 0.9988 0.0280 0.0914 -0.0053 0 3 -1 0.0855 -0.0001 3.0004 -0.9988 -0.0280 -0.0914 0.0053 0 -3 -2 0.0776 0.0012 -3.0027 -1.9982 0.0903 -0.0131 0.0960 0 3 2 0.0896 -0.0012 3.0027 1.9982 -0.0903 0.0131 -0.0960 2 -1 0 0.1410 2.0008 -1.0018 -0.0000 0.1042 0.0035 -0.1103 -2 1 0 0.1410 -2.0008 1.0018 0.0000 -0.1042 -0.0035 0.1103 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle H1A C1 H1B 109.5 H1A C1 H1C 109.5 H1B C1 H1C 109.5 Pt1 C1 H1A 109.5 Pt1 C1 H1B 109.5 Pt1 C1 H1C 109.5 C7 C2 C3 109.5(10) O1 C2 C3 118.6(7) O1 C2 C7 131.9(8) C3A C2A C7A 121(2) O1 C2A C3A 117(2) O1 C2A C7A 122(2) C4 C3 C2 124.0(6) F3 C3 C2 116.6(8) F3 C3 C4 119.4(7) C2A C3A C4A 115(2) F3A C3A C2A 130(3) F3A C3A C4A 113.5(17) C5 C4 C3 122.3(5) F4 C4 C3 118.1(4) F4 C4 C5 119.6(5) C5A C4A C3A 124.3(12) C5A C4A F6A 121.3(11) F6A C4A C3A 114.4(11) C4 C5 H5 121.8 C4 C5 C6 116.4(6) C6 C5 H5 121.8 C4A C5A H5A 120.4 C4A C5A C6A 119.2(12) C6A C5A H5A 120.4 C5 C6 H6 119.5 C7 C6 C5 121.1(5) C7 C6 H6 119.5 C5A C6A H6A 120.6 C5A C6A C7A 118.9(13) C7A C6A H6A 120.6 C6 C7 C2 126.7(9) C6 C7 F7 119.6(7) F7 C7 C2 113.5(10) C6A C7A C2A 121.5(17) F7A C7A C2A 119(2) F7A C7A C6A 119.1(17) C9 C8 H8 105.4 C9 C8 C12 105.38(16) C9 C8 P1 114.65(14) C12 C8 H8 105.4 C12 C8 P1 119.32(14) P1 C8 H8 105.4 C8 C9 H9A 111.2 C8 C9 H9B 111.2 H9A C9 H9B 109.2 C10 C9 C8 102.59(17) C10 C9 H9A 111.2 C10 C9 H9B 111.2 C9 C10 H10A 111.0 C9 C10 H10B 111.0 C9 C10 C11 103.58(17) H10A C10 H10B 109.0 C11 C10 H10A 111.0 C11 C10 H10B 111.0 C10 C11 H11A 110.6 C10 C11 H11B 110.6 C10 C11 C12 105.71(17) H11A C11 H11B 108.7 C12 C11 H11A 110.6 C12 C11 H11B 110.6 C8 C12 H12A 110.7 C8 C12 H12B 110.7 C11 C12 C8 105.42(17) C11 C12 H12A 110.7 C11 C12 H12B 110.7 H12A C12 H12B 108.8 C14 C13 H13 108.0 C14 C13 P1 114.24(13) C17 C13 H13 108.0 C17 C13 C14 103.38(16) C17 C13 P1 114.96(14) P1 C13 H13 108.0 C13 C14 H14A 110.6 C13 C14 H14B 110.6 H14A C14 H14B 108.7 C15 C14 C13 105.63(17) C15 C14 H14A 110.6 C15 C14 H14B 110.6 C14 C15 H15A 110.5 C14 C15 H15B 110.5 H15A C15 H15B 108.7 C16 C15 C14 105.93(18) C16 C15 H15A 110.5 C16 C15 H15B 110.5 C15 C16 H16A 111.2 C15 C16 H16B 111.2 H16A C16 H16B 109.1 C17 C16 C15 102.96(17) C17 C16 H16A 111.2 C17 C16 H16B 111.2 C13 C17 H17A 111.3 C13 C17 H17B 111.3 C16 C17 C13 102.14(16) C16 C17 H17A 111.3 C16 C17 H17B 111.3 H17A C17 H17B 109.2 C19 C18 H18 105.6 C19 C18 P1 115.58(14) C22 C18 H18 105.6 C22 C18 C19 103.98(17) C22 C18 P1 119.23(14) P1 C18 H18 105.6 C18 C19 H19A 110.8 C18 C19 H19B 110.8 H19A C19 H19B 108.8 C20 C19 C18 104.89(18) C20 C19 H19A 110.8 C20 C19 H19B 110.8 C19 C20 H20A 110.4 C19 C20 H20B 110.4 H20A C20 H20B 108.6 C21 C20 C19 106.84(17) C21 C20 H20A 110.4 C21 C20 H20B 110.4 C20 C21 H21A 110.9 C20 C21 H21B 110.9 C20 C21 C22 104.44(18) H21A C21 H21B 108.9 C22 C21 H21A 110.9 C22 C21 H21B 110.9 C18 C22 H22A 111.3 C18 C22 H22B 111.3 C21 C22 C18 102.24(17) C21 C22 H22A 111.3 C21 C22 H22B 111.3 H22A C22 H22B 109.2 C24 C23 H23 106.9 C24 C23 C27 105.32(17) C24 C23 P2 115.08(16) C27 C23 H23 106.9 C27 C23 P2 115.24(15) P2 C23 H23 106.9 C23 C24 H24A 111.4 C23 C24 H24B 111.4 C23 C24 H24C 110.6 C23 C24 H24D 110.6 C23 C24 C25 101.7(3) C23 C24 C25A 105.8(4) H24A C24 H24B 109.3 H24C C24 H24D 108.7 C25 C24 H24A 111.4 C25 C24 H24B 111.4 C25A C24 H24C 110.6 C25A C24 H24D 110.6 C24 C25 H25A 111.0 C24 C25 H25B 111.0 H25A C25 H25B 109.0 C26 C25 C24 103.8(4) C26 C25 H25A 111.0 C26 C25 H25B 111.0 C24 C25A H25C 111.5 C24 C25A H25D 111.5 H25C C25A H25D 109.3 C26A C25A C24 101.5(7) C26A C25A H25C 111.5 C26A C25A H25D 111.5 C25 C26 H26A 110.6 C25 C26 H26B 110.6 C25 C26 C27 105.8(4) H26A C26 H26B 108.7 C27 C26 H26A 110.6 C27 C26 H26B 110.6 C25A C26A H26C 111.6 C25A C26A H26D 111.6 C25A C26A C27 100.9(9) H26C C26A H26D 109.4 C27 C26A H26C 111.6 C27 C26A H26D 111.6 C23 C27 C26 106.1(3) C23 C27 C26A 98.8(5) C23 C27 H27C 112.0 C23 C27 H27D 112.0 C23 C27 H27A 110.5 C23 C27 H27B 110.5 C26 C27 H27A 110.5 C26 C27 H27B 110.5 C26A C27 H27C 112.0 C26A C27 H27D 112.0 H27C C27 H27D 109.7 H27A C27 H27B 108.7 C29 C28 H28 106.4 C29 C28 P2 114.20(14) C32 C28 H28 106.4 C32 C28 C29 105.20(16) C32 C28 P2 117.61(15) P2 C28 H28 106.4 C28 C29 H29A 111.0 C28 C29 H29B 111.0 H29A C29 H29B 109.0 C30 C29 C28 103.86(17) C30 C29 H29A 111.0 C30 C29 H29B 111.0 C29 C30 H30A 111.2 C29 C30 H30B 111.2 H30A C30 H30B 109.1 C31 C30 C29 102.85(18) C31 C30 H30A 111.2 C31 C30 H30B 111.2 C30 C31 H31A 111.0 C30 C31 H31B 111.0 C30 C31 C32 103.97(18) H31A C31 H31B 109.0 C32 C31 H31A 111.0 C32 C31 H31B 111.0 C28 C32 H32A 110.6 C28 C32 H32B 110.6 C31 C32 C28 105.76(17) C31 C32 H32A 110.6 C31 C32 H32B 110.6 H32A C32 H32B 108.7 C34 C33 H33 106.3 C34 C33 C37 104.75(16) C34 C33 P2 120.38(15) C37 C33 H33 106.3 C37 C33 P2 111.80(14) P2 C33 H33 106.3 C33 C34 H34A 111.1 C33 C34 H34B 111.1 H34A C34 H34B 109.0 C35 C34 C33 103.41(18) C35 C34 H34A 111.1 C35 C34 H34B 111.1 C34 C35 H35A 111.1 C34 C35 H35B 111.1 H35A C35 H35B 109.1 C36 C35 C34 103.25(18) C36 C35 H35A 111.1 C36 C35 H35B 111.1 C35 C36 H36A 111.0 C35 C36 H36B 111.0 C35 C36 C37 103.62(19) H36A C36 H36B 109.0 C37 C36 H36A 111.0 C37 C36 H36B 111.0 C33 C37 H37A 110.4 C33 C37 H37B 110.4 C36 C37 C33 106.46(17) C36 C37 H37A 110.4 C36 C37 H37B 110.4 H37A C37 H37B 108.6 C2 O1 Pt1 123.3(3) C2A O1 Pt1 134.2(9) C8 P1 C18 108.36(9) C8 P1 Pt1 112.63(6) C13 P1 C8 103.82(9) C13 P1 C18 102.44(9) C13 P1 Pt1 115.07(7) C18 P1 Pt1 113.57(7) C23 P2 C33 104.71(10) C23 P2 Pt1 115.92(7) C28 P2 C23 103.04(10) C28 P2 C33 107.73(9) C28 P2 Pt1 113.01(7) C33 P2 Pt1 111.64(7) C1 Pt1 O1 179.14(8) C1 Pt1 P1 89.32(6) C1 Pt1 P2 89.19(6) O1 Pt1 P1 90.95(4) O1 Pt1 P2 90.60(4) P1 Pt1 P2 175.207(18) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 H1A 0.9800 C1 H1B 0.9800 C1 H1C 0.9800 C1 Pt1 2.0546(19) C2 C3 1.433(12) C2 C7 1.430(12) C2 O1 1.308(12) C2A C3A 1.35(3) C2A C7A 1.39(3) C2A O1 1.31(3) C3 C4 1.382(10) C3 F3 1.355(6) C3A C4A 1.44(3) C3A F3A 1.33(3) C4 C5 1.378(6) C4 F4 1.362(6) C4A C5A 1.322(17) C4A F6A 1.392(10) C5 H5 0.9500 C5 C6 1.379(8) C5A H5A 0.9500 C5A C6A 1.359(13) C6 H6 0.9500 C6 C7 1.351(13) C6A H6A 0.9500 C6A C7A 1.39(3) C7 F7 1.387(12) C7A F7A 1.357(14) C8 H8 1.0000 C8 C9 1.542(3) C8 C12 1.559(3) C8 P1 1.838(2) C9 H9A 0.9900 C9 H9B 0.9900 C9 C10 1.524(3) C10 H10A 0.9900 C10 H10B 0.9900 C10 C11 1.528(3) C11 H11A 0.9900 C11 H11B 0.9900 C11 C12 1.538(3) C12 H12A 0.9900 C12 H12B 0.9900 C13 H13 1.0000 C13 C14 1.556(3) C13 C17 1.537(3) C13 P1 1.835(2) C14 H14A 0.9900 C14 H14B 0.9900 C14 C15 1.540(3) C15 H15A 0.9900 C15 H15B 0.9900 C15 C16 1.530(3) C16 H16A 0.9900 C16 H16B 0.9900 C16 C17 1.527(3) C17 H17A 0.9900 C17 H17B 0.9900 C18 H18 1.0000 C18 C19 1.550(3) C18 C22 1.534(3) C18 P1 1.845(2) C19 H19A 0.9900 C19 H19B 0.9900 C19 C20 1.544(3) C20 H20A 0.9900 C20 H20B 0.9900 C20 C21 1.533(3) C21 H21A 0.9900 C21 H21B 0.9900 C21 C22 1.533(3) C22 H22A 0.9900 C22 H22B 0.9900 C23 H23 1.0000 C23 C24 1.540(3) C23 C27 1.544(3) C23 P2 1.843(2) C24 H24A 0.9900 C24 H24B 0.9900 C24 H24C 0.9900 C24 H24D 0.9900 C24 C25 1.551(5) C24 C25A 1.549(9) C25 H25A 0.9900 C25 H25B 0.9900 C25 C26 1.518(8) C25A H25C 0.9900 C25A H25D 0.9900 C25A C26A 1.533(19) C26 H26A 0.9900 C26 H26B 0.9900 C26 C27 1.544(6) C26A H26C 0.9900 C26A H26D 0.9900 C26A C27 1.552(11) C27 H27C 0.9900 C27 H27D 0.9900 C27 H27A 0.9900 C27 H27B 0.9900 C28 H28 1.0000 C28 C29 1.557(3) C28 C32 1.556(3) C28 P2 1.837(2) C29 H29A 0.9900 C29 H29B 0.9900 C29 C30 1.526(3) C30 H30A 0.9900 C30 H30B 0.9900 C30 C31 1.520(3) C31 H31A 0.9900 C31 H31B 0.9900 C31 C32 1.534(3) C32 H32A 0.9900 C32 H32B 0.9900 C33 H33 1.0000 C33 C34 1.552(3) C33 C37 1.560(3) C33 P2 1.848(2) C34 H34A 0.9900 C34 H34B 0.9900 C34 C35 1.528(3) C35 H35A 0.9900 C35 H35B 0.9900 C35 C36 1.518(3) C36 H36A 0.9900 C36 H36B 0.9900 C36 C37 1.526(3) C37 H37A 0.9900 C37 H37B 0.9900 O1 Pt1 2.1325(13) P1 Pt1 2.3023(5) P2 Pt1 2.3222(5) 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 C2 C3 C4 C5 -0.9(12) C2 C3 C4 F4 179.6(7) C2A C3A C4A C5A -7(3) C2A C3A C4A F6A 171.8(18) C3 C2 C7 C6 -4.6(15) C3 C2 C7 F7 -179.1(9) C3 C2 O1 C2A -8(7) C3 C2 O1 Pt1 156.2(6) C3 C4 C5 C6 -0.1(9) C3A C2A C7A C6A -4(4) C3A C2A C7A F7A 176(2) C3A C2A O1 C2 -4(6) C3A C2A O1 Pt1 -23(3) C3A C4A C5A C6A 3(2) C4 C5 C6 C7 -1.3(10) C4A C5A C6A C7A 0(2) C5 C6 C7 C2 4.1(15) C5 C6 C7 F7 178.3(8) C5A C6A C7A C2A 0(3) C5A C6A C7A F7A -179.9(18) C7 C2 C3 C4 2.9(13) C7 C2 C3 F3 -178.4(9) C7 C2 O1 C2A 168(9) C7 C2 O1 Pt1 -28.1(14) C7A C2A C3A C4A 7(4) C7A C2A C3A F3A 174(3) C7A C2A O1 C2 171(10) C7A C2A O1 Pt1 152.1(14) C8 C9 C10 C11 42.0(2) C9 C8 C12 C11 12.3(2) C9 C8 P1 C13 165.84(14) C9 C8 P1 C18 57.46(17) C9 C8 P1 Pt1 -69.03(15) C9 C10 C11 C12 -34.7(2) C10 C11 C12 C8 13.5(2) C12 C8 C9 C10 -33.5(2) C12 C8 P1 C13 39.52(17) C12 C8 P1 C18 -68.87(17) C12 C8 P1 Pt1 164.64(13) C13 C14 C15 C16 5.6(2) C14 C13 C17 C16 -40.57(19) C14 C13 P1 C8 48.66(16) C14 C13 P1 C18 161.39(15) C14 C13 P1 Pt1 -74.89(15) C14 C15 C16 C17 -30.8(2) C15 C16 C17 C13 44.3(2) C17 C13 C14 C15 21.5(2) C17 C13 P1 C8 167.96(14) C17 C13 P1 C18 -79.31(15) C17 C13 P1 Pt1 44.42(15) C18 C19 C20 C21 -3.4(2) C19 C18 C22 C21 -41.2(2) C19 C18 P1 C8 -85.99(17) C19 C18 P1 C13 164.68(16) C19 C18 P1 Pt1 39.95(17) C19 C20 C21 C22 -22.1(2) C20 C21 C22 C18 39.0(2) C22 C18 C19 C20 27.6(2) C22 C18 P1 C8 39.09(18) C22 C18 P1 C13 -70.24(17) C22 C18 P1 Pt1 165.03(13) C23 C24 C25 C26 41.8(5) C23 C24 C25A C26A -23.2(7) C24 C23 C27 C26 16.6(3) C24 C23 C27 C26A 36.8(5) C24 C23 P2 C28 169.64(16) C24 C23 P2 C33 -77.78(18) C24 C23 P2 Pt1 45.68(18) C24 C25 C26 C27 -32.0(5) C24 C25A C26A C27 46.7(8) C25 C24 C25A C26A 61.2(10) C25 C26 C27 C23 9.6(5) C25 C26 C27 C26A -62.4(17) C25A C24 C25 C26 -60.2(9) C25A C26A C27 C23 -51.7(7) C25A C26A C27 C26 60.6(17) C27 C23 C24 C25 -35.7(3) C27 C23 C24 C25A -8.9(5) C27 C23 P2 C28 46.75(18) C27 C23 P2 C33 159.33(16) C27 C23 P2 Pt1 -77.21(17) C28 C29 C30 C31 40.3(2) C29 C28 C32 C31 -2.5(2) C29 C28 P2 C23 175.98(15) C29 C28 P2 C33 65.63(17) C29 C28 P2 Pt1 -58.17(16) C29 C30 C31 C32 -42.1(2) C30 C31 C32 C28 27.3(2) C32 C28 C29 C30 -23.1(2) C32 C28 P2 C23 51.96(17) C32 C28 P2 C33 -58.38(17) C32 C28 P2 Pt1 177.82(13) C33 C34 C35 C36 -41.3(2) C34 C33 C37 C36 0.4(2) C34 C33 P2 C23 -45.37(19) C34 C33 P2 C28 63.82(18) C34 C33 P2 Pt1 -171.54(14) C34 C35 C36 C37 41.6(3) C35 C36 C37 C33 -25.7(2) C37 C33 C34 C35 24.9(2) C37 C33 P2 C23 78.16(16) C37 C33 P2 C28 -172.64(14) C37 C33 P2 Pt1 -48.01(15) F3 C3 C4 C5 -179.6(7) F3 C3 C4 F4 1.0(11) F3A C3A C4A C5A -175.9(19) F3A C3A C4A F6A 3(3) F4 C4 C5 C6 179.4(5) F6A C4A C5A C6A -175.1(12) O1 C2 C3 C4 179.5(7) O1 C2 C3 F3 -1.8(13) O1 C2 C7 C6 179.5(9) O1 C2 C7 F7 4.9(17) O1 C2A C3A C4A -177.9(18) O1 C2A C3A F3A -11(4) O1 C2A C7A C6A -179.1(18) O1 C2A C7A F7A 1(3) P1 C8 C9 C10 -166.70(14) P1 C8 C12 C11 142.94(16) P1 C13 C14 C15 147.19(16) P1 C13 C17 C16 -165.75(14) P1 C18 C19 C20 160.19(15) P1 C18 C22 C21 -171.68(14) P2 C23 C24 C25 -163.7(2) P2 C23 C24 C25A -136.9(4) P2 C23 C27 C26 144.6(3) P2 C23 C27 C26A 164.8(5) P2 C28 C29 C30 -153.56(15) P2 C28 C32 C31 125.92(18) P2 C33 C34 C35 151.69(16) P2 C33 C37 C36 -131.57(17)