#------------------------------------------------------------------------------ #$Date: 2023-08-30 04:48:26 +0300 (Wed, 30 Aug 2023) $ #$Revision: 285905 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022847.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022847 loop_ _publ_author_name 'Faller, Jack' 'Parr, Jonathan' _publ_section_title ; Hemilability and structural considerations in complexes of platinum(II) comprising bis(diphenylphosphanyl)methane monoxide, monosulfide, and monoselenide ; _journal_coeditor_code QF3061 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C Structural Chemistry' _journal_paper_doi 10.1107/S2053229623007325 _journal_volume 79 _journal_year 2023 _chemical_absolute_configuration rmad _chemical_formula_iupac '[Pt (C14 H16 N1) (C25 H22 P2 S)] [Sb F6], C H2 Cl2' _chemical_formula_moiety 'C39 H38 N P2 Pt S +, F6 Sb -, C H2 Cl2' _chemical_formula_sum 'C40 H40 Cl2 F6 N P2 Pt S Sb' _chemical_formula_weight 1130.50 _chemical_name_systematic ;{(R)-1-[1-(Dimethylamino)ethyl]napthyl-\k^2^N,C^2^}[(diphenylphosphanylmethyl)diphenylphosphine sulfide-\k^2^P,S]platinum(II) hexafluoridoantimonate dichloromethane monosolvate ; _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.9774(8) _cell_length_b 18.3039(11) _cell_length_c 18.2877(11) _cell_measurement_reflns_used 27018 _cell_measurement_temperature 223.1 _cell_measurement_theta_max 27.6 _cell_measurement_theta_min 3.1 _cell_volume 4344.0(5) _computing_cell_refinement ; PROCESS-AUTO (Rigaku, 1998) ; _computing_data_collection ; PROCESS-AUTO (Rigaku, 1998) ; _computing_data_reduction ; CrystalStructure (Rigaku and Rigaku Americas, 2010) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015) ; _computing_structure_solution ; SIR92 (Altomare et al., 1994) ; _diffrn_ambient_temperature 223.10 _diffrn_detector_area_resol_mean 6.85 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Rigaku SCXmini' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0690 _diffrn_reflns_av_unetI/netI 0.0869 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 30288 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.485 _diffrn_reflns_theta_min 3.140 _exptl_absorpt_coefficient_mu 4.138 _exptl_absorpt_correction_T_max 0.666 _exptl_absorpt_correction_T_min 0.507 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (DIFABS; Jacobson, 1998) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.729 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 2200 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.309 _refine_diff_density_min -0.616 _refine_ls_abs_structure_details ; Flack x determined using 2448 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack 0.011(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 463 _refine_ls_number_reflns 9922 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0779 _refine_ls_R_factor_gt 0.0544 _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^)+(0.0394P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0974 _refine_ls_wR_factor_ref 0.1050 _reflns_number_gt 7617 _reflns_number_total 9922 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL _PLATINUM_DPPM_S_(R)DMANSBF6 OLEX2: imported from CIF _platinum_dppm_S_(R)dmansbf6.res created by SHELXL-2018/3 at 06:21:53 on 18-Jun-2023 CELL 0.71075 12.9774 18.3039 18.2877 90 90 90 ZERR 4 0.0008 0.0011 0.0011 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H Cl F N P Pt S Sb DISP C 0.003 0.002 DISP Cl 0.148 0.159 DISP F 0.017 0.01 DISP H 0 0 DISP N 0.006 0.003 DISP P 0.102 0.094 DISP Pt -1.703 8.39 DISP S 0.125 0.123 DISP Sb -0.587 1.546 UNIT 160 160 8 24 4 8 4 4 4 L.S. 4 PLAN 4 SIZE 0.14 0.12 0.1 TEMP -50.05 CONF MORE -1 BOND $H fmap 2 53 ACTA REM REM REM WGHT 0.032300 FVAR 0.81086 PT1 7 0.595822 0.810585 0.394541 11.00000 0.04235 0.03948 = 0.03283 0.00635 -0.00531 -0.00373 SB1 9 0.934152 0.723962 0.193674 11.00000 0.06619 0.08212 = 0.07685 -0.02677 -0.01082 0.01104 CL1 3 0.188192 -0.057338 0.139255 11.00000 0.26739 0.51532 = 0.44203 0.24623 0.15525 0.10207 CL2 3 0.071412 0.066439 0.094627 11.00000 0.15927 0.34198 = 0.19703 0.03512 0.00665 -0.01202 S1 8 0.743303 0.866080 0.451241 11.00000 0.06418 0.05216 = 0.04133 0.01348 -0.01683 -0.01963 P1 6 0.590324 0.896463 0.309444 11.00000 0.04503 0.04114 = 0.03374 0.00597 -0.00878 -0.00194 P2 6 0.777648 0.951505 0.387151 11.00000 0.05301 0.04527 = 0.03518 0.00410 -0.00624 -0.01050 F1 4 0.894384 0.819743 0.176104 11.00000 0.15897 0.10182 = 0.12946 -0.01178 -0.05158 0.03148 PART 1 F2 4 0.859967 0.731621 0.273825 11.00000 0.34014 0.22446 = 0.28521 0.03834 0.21787 0.05541 F3 4 1.043337 0.757330 0.244209 11.00000 0.19156 0.10982 = 0.33302 -0.06790 -0.18129 0.04638 F4 4 1.002888 0.715903 0.113028 11.00000 0.35104 0.29518 = 0.11134 -0.02049 0.08368 0.11527 F5 4 0.826388 0.693786 0.139662 11.00000 0.17653 0.16023 = 0.51600 -0.14055 -0.18599 0.02208 PART 0 F6 4 0.979511 0.630926 0.214100 11.00000 0.18487 0.08370 = 0.17228 -0.02128 -0.04862 0.00684 N1 5 0.598184 0.723733 0.473394 11.00000 0.05058 0.04515 = 0.03575 0.00389 -0.00338 -0.01543 C1 1 0.722546 0.934137 0.298164 11.00000 0.05575 0.03699 = 0.04596 0.00753 -0.00709 -0.00508 AFIX 23 H1A 2 0.765586 0.899191 0.271417 11.00000 -1.20000 H1B 2 0.719746 0.979633 0.269983 11.00000 -1.20000 AFIX 0 C2 1 0.562869 0.871826 0.214928 11.00000 0.04786 0.04097 = 0.03916 0.00172 -0.00124 -0.00915 C3 1 0.481522 0.904142 0.176173 11.00000 0.06706 0.06050 = 0.04421 0.00530 -0.02619 -0.00633 AFIX 43 H3 2 0.437674 0.938388 0.198512 11.00000 -1.20000 AFIX 0 C4 1 0.467622 0.883247 0.101679 11.00000 0.09244 0.08267 = 0.05447 0.03542 -0.02200 -0.02135 AFIX 43 H4 2 0.412630 0.903226 0.074859 11.00000 -1.20000 AFIX 0 C5 1 0.530652 0.836259 0.069549 11.00000 0.10488 0.06672 = 0.05177 -0.00811 -0.00963 -0.01900 AFIX 43 H5 2 0.521177 0.824638 0.019935 11.00000 -1.20000 AFIX 0 C6 1 0.611178 0.803726 0.108621 11.00000 0.10778 0.06288 = 0.06786 -0.02803 0.02449 -0.03146 AFIX 43 H6 2 0.656293 0.770830 0.085536 11.00000 -1.20000 AFIX 0 C7 1 0.623218 0.820711 0.181452 11.00000 0.07961 0.04957 = 0.04885 -0.00454 -0.00929 -0.00245 AFIX 43 H7 2 0.674211 0.796534 0.208785 11.00000 -1.20000 AFIX 0 C8 1 0.511285 0.974498 0.330792 11.00000 0.06678 0.04283 = 0.03358 0.00740 0.00040 0.00986 C9 1 0.441459 0.969330 0.388358 11.00000 0.04852 0.05027 = 0.05442 -0.00075 -0.01558 0.00536 AFIX 43 H9 2 0.434947 0.925116 0.414093 11.00000 -1.20000 AFIX 0 C10 1 0.381631 1.028637 0.407999 11.00000 0.05058 0.10466 = 0.07865 -0.02216 -0.00712 0.00045 AFIX 43 H10 2 0.334731 1.025114 0.447011 11.00000 -1.20000 AFIX 0 C11 1 0.392067 1.095297 0.368213 11.00000 0.07111 0.06269 = 0.10941 -0.00874 -0.02204 0.01963 AFIX 43 H11 2 0.351107 1.135933 0.380168 11.00000 -1.20000 AFIX 0 C12 1 0.462209 1.099552 0.312515 11.00000 0.11400 0.05768 = 0.09765 0.01000 -0.01190 0.01758 AFIX 43 H12 2 0.470935 1.143917 0.287376 11.00000 -1.20000 AFIX 0 C13 1 0.519483 1.040426 0.293039 11.00000 0.09220 0.05123 = 0.05035 0.00723 -0.01890 0.00586 AFIX 43 H13 2 0.565382 1.044078 0.253443 11.00000 -1.20000 AFIX 0 C14 1 0.916443 0.960384 0.376464 11.00000 0.04195 0.04881 = 0.03973 0.00409 -0.01335 -0.01428 C15 1 0.965943 0.911621 0.330840 11.00000 0.06238 0.04633 = 0.06395 0.00112 -0.01299 -0.00405 AFIX 43 H15 2 0.928176 0.877495 0.303323 11.00000 -1.20000 AFIX 0 C16 1 1.073476 0.914067 0.326423 11.00000 0.05227 0.07340 = 0.07430 0.00000 0.00619 -0.00041 AFIX 43 H16 2 1.108411 0.880383 0.296575 11.00000 -1.20000 AFIX 0 C17 1 1.127322 0.963828 0.364207 11.00000 0.04093 0.08010 = 0.06651 0.01107 0.00048 -0.00730 AFIX 43 H17 2 1.199453 0.965162 0.359709 11.00000 -1.20000 AFIX 0 C18 1 1.080101 1.011641 0.408228 11.00000 0.07285 0.08457 = 0.08116 -0.00374 -0.00073 -0.03736 AFIX 43 H18 2 1.119338 1.046361 0.433902 11.00000 -1.20000 AFIX 0 C19 1 0.971772 1.010501 0.416546 11.00000 0.07561 0.06309 = 0.05860 -0.00621 -0.00438 -0.02204 AFIX 43 H19 2 0.938501 1.043044 0.448540 11.00000 -1.20000 AFIX 0 C20 1 0.731923 1.037784 0.419368 11.00000 0.06713 0.05242 = 0.03115 0.00090 0.00236 -0.00120 C21 1 0.662064 1.041503 0.475121 11.00000 0.07277 0.05976 = 0.05139 -0.00318 -0.01579 0.00800 AFIX 43 H21 2 0.640131 0.998370 0.498274 11.00000 -1.20000 AFIX 0 C22 1 0.623041 1.108585 0.497977 11.00000 0.08111 0.09843 = 0.07347 -0.02143 -0.00268 0.00942 AFIX 43 H22 2 0.576352 1.111283 0.537183 11.00000 -1.20000 AFIX 0 C23 1 0.653504 1.169555 0.462805 11.00000 0.09578 0.07020 = 0.12285 -0.03259 -0.01887 0.03390 AFIX 43 H23 2 0.628104 1.215088 0.478306 11.00000 -1.20000 AFIX 0 C24 1 0.719993 1.166872 0.405514 11.00000 0.11813 0.07065 = 0.08027 -0.00223 0.00344 0.01108 AFIX 43 H24 2 0.738668 1.209891 0.380766 11.00000 -1.20000 AFIX 0 C25 1 0.759889 1.100326 0.383980 11.00000 0.09658 0.04449 = 0.08366 -0.00605 0.00886 0.00043 AFIX 43 H25 2 0.806559 1.098109 0.344734 11.00000 -1.20000 AFIX 0 C26 1 0.471619 0.753334 0.361892 11.00000 0.04699 0.03861 = 0.02620 -0.00265 0.00428 -0.00456 C27 1 0.384671 0.779465 0.321078 11.00000 0.04915 0.05404 = 0.03171 0.01042 -0.00600 0.00060 AFIX 43 H27 2 0.385558 0.827598 0.303170 11.00000 -1.20000 AFIX 0 C28 1 0.300160 0.736379 0.307338 11.00000 0.04657 0.05887 = 0.03229 -0.00489 -0.00179 0.00337 AFIX 43 H28 2 0.244499 0.755358 0.280486 11.00000 -1.20000 AFIX 0 C29 1 0.296441 0.664858 0.332905 11.00000 0.03824 0.05297 = 0.02740 -0.01237 0.00442 -0.00332 C30 1 0.208390 0.619183 0.321093 11.00000 0.03925 0.08484 = 0.05262 -0.01657 0.00211 -0.01014 AFIX 43 H30 2 0.149827 0.638244 0.297619 11.00000 -1.20000 AFIX 0 C31 1 0.209043 0.548628 0.343575 11.00000 0.06603 0.05532 = 0.06169 -0.02570 0.01592 -0.02419 AFIX 43 H31 2 0.151377 0.518882 0.334566 11.00000 -1.20000 AFIX 0 C32 1 0.293066 0.519993 0.379423 11.00000 0.06255 0.04048 = 0.04986 -0.01993 0.02066 -0.01019 AFIX 43 H32 2 0.292802 0.470475 0.393044 11.00000 -1.20000 AFIX 0 C33 1 0.377073 0.562291 0.395627 11.00000 0.05766 0.03495 = 0.05368 -0.01174 0.00878 -0.00355 AFIX 43 H33 2 0.432197 0.541771 0.421896 11.00000 -1.20000 AFIX 0 C34 1 0.382441 0.635988 0.373669 11.00000 0.03469 0.04829 = 0.03289 -0.00267 0.00792 0.00142 C35 1 0.465533 0.683050 0.387624 11.00000 0.03883 0.04141 = 0.03181 0.00165 -0.00954 -0.00339 C36 1 0.556145 0.657917 0.433494 11.00000 0.05567 0.04460 = 0.05393 0.01433 -0.01740 -0.00612 AFIX 13 H36 2 0.531638 0.621773 0.469817 11.00000 -1.20000 AFIX 0 C37 1 0.637200 0.621879 0.384596 11.00000 0.05531 0.06239 = 0.07656 -0.01591 -0.00911 0.01451 AFIX 137 H37A 2 0.666467 0.658160 0.351986 11.00000 -1.50000 H37B 2 0.605202 0.583421 0.356028 11.00000 -1.50000 H37C 2 0.691314 0.601210 0.414774 11.00000 -1.50000 AFIX 0 C38 1 0.699478 0.706891 0.507399 11.00000 0.07200 0.07047 = 0.06361 0.02073 -0.03037 -0.00689 AFIX 137 H38A 2 0.749123 0.695349 0.469468 11.00000 -1.50000 H38B 2 0.692207 0.665391 0.539980 11.00000 -1.50000 H38C 2 0.723202 0.748942 0.534940 11.00000 -1.50000 AFIX 0 C39 1 0.527767 0.744979 0.534007 11.00000 0.07465 0.05875 = 0.04596 0.00498 0.00038 -0.00972 AFIX 137 H39A 2 0.552188 0.789852 0.556276 11.00000 -1.50000 H39B 2 0.526331 0.706468 0.570429 11.00000 -1.50000 H39C 2 0.458887 0.752465 0.514822 11.00000 -1.50000 AFIX 0 PART 1 C40 1 0.111638 0.016750 0.156141 10.70000 0.07473 0.15517 = 0.15478 0.11887 0.01270 0.05673 AFIX 23 H40A 2 0.051099 -0.001266 0.182617 10.70000 -1.20000 H40B 2 0.149567 0.048158 0.190185 10.70000 -1.20000 AFIX 0 PART 2 C40A 1 0.140320 -0.028301 0.083781 10.30000 0.02908 AFIX 23 H40C 2 0.088285 -0.063497 0.067433 10.30000 -1.20000 H40D 2 0.190482 -0.023457 0.044018 10.30000 -1.20000 AFIX 0 HKLF 4 REM _PLATINUM_DPPM_S_(R)DMANSBF6 OLEX2: imported from CIF REM wR2 = 0.1008, GooF = S = 1.071, Restrained GooF = 1.071 for all data REM R1 = 0.0564 for 7617 Fo > 4sig(Fo) and 0.0828 for all 9922 data REM 494 parameters refined using 0 restraints END WGHT 0.0323 0.0000 REM Highest difference peak 1.309, deepest hole -0.616, 1-sigma level 0.118 Q1 1 0.1772 -0.1547 0.0511 11.00000 0.05 0.76 Q2 1 0.2079 -0.0470 0.1551 11.00000 0.05 0.65 Q3 1 0.5337 0.7801 0.3968 11.00000 0.05 0.60 Q4 1 0.9553 0.7622 0.1599 11.00000 0.05 0.59 REM The information below was added by Olex2. REM REM R1 = 0.0564 for 7617 Fo > 4sig(Fo) and 0.0828 for all 30324 data REM 494 parameters refined using n/a restraints REM Highest difference peak 1.31, deepest hole -0.62 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0828 REM R1_gt = 0.0564 REM wR_ref = 0.1008 REM GOOF = 1.071 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 30324 REM Reflections_gt = 7617 REM Parameters = 494 REM Hole = -0.62 REM Peak = 1.31 REM Flack = 0.004(4) ; _cod_data_source_file qf3061sup1.cif _cod_data_source_block I _cod_database_code 2022847 _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 0.595 _shelx_estimated_absorpt_t_max 0.682 _shelx_hkl_file ; 0 0 -3 -2.70 10.59 0 0 -3 28.08 9.84 0 0 -4189549.5 4182.42 0 0 -4183389.5 2015.98 0 0 -5 84.59 22.70 0 0 -5 92.15 73.20 0 0 -6 3347.93 248.79 0 0 -6 2976.36 84.52 0 0 -7 64.09 83.76 0 0 -7 -20.69 16.07 0 0 -8 776.03 147.26 0 0 -8 398.76 31.34 0 0 -9 -32.76 85.64 0 0 -1097732.25 3938.49 0 0 -11 -50.41 105.48 0 0 -12 4467.81 439.46 0 0 -1434363.50 2126.91 0 0 -16 248.48 202.95 0 0 -17 -15.28 138.18 0 0 -18 3382.56 529.06 0 0 -19 380.85 311.96 0 0 -20 3386.02 652.99 0 0 -21 -11.33 202.59 0 0 -22 736.07 346.43 0 0 -23 139.26 248.19 0 1 -3 2140.83 51.35 0 -1 3 2078.93 52.77 0 1 3 2287.49 71.40 0 1 3 2310.71 132.28 0 1 -3 2199.78 115.05 0 1 -4 445.44 25.66 0 1 -4 457.68 87.86 0 1 4 486.01 39.62 0 -1 -4 465.89 82.93 0 1 -562499.89 764.67 0 1 563766.28 1104.30 0 1 -567182.49 1933.66 0 -1 -568185.13 1937.45 0 -1 -6 563.12 108.64 0 1 -6 493.17 25.92 0 -1 -6 570.92 46.41 0 1 -6 499.05 102.70 0 -1 -7 4087.67 279.06 0 -1 -7 4084.49 141.24 0 1 -7 4132.53 80.69 0 1 -7 4180.59 289.56 0 -1 -8 7005.87 211.93 0 -1 -8 6924.69 467.46 0 1 -8 7247.46 439.25 0 1 -913266.57 731.19 0 -1 -911538.05 319.70 0 -1 -912972.72 687.15 0 1 -10 1186.90 230.79 0 -1 -10 1391.59 233.51 0 -1 -10 1068.41 61.94 0 1 -11 189.06 170.67 0 -1 -11 280.40 133.22 0 -1 -12 7331.75 590.61 0 1 -12 7733.28 650.93 0 1 -13 4440.70 496.47 0 -1 -13 4159.74 507.06 0 1 -14 820.56 252.61 0 -1 -14 771.47 280.02 0 1 -1511935.12 1050.98 0 -1 -1511616.82 960.45 0 1 -16 1078.96 354.96 0 -1 -16 1300.99 310.17 0 -1 -17 1285.48 362.88 0 1 -17 1188.49 377.63 0 -1 -18 460.63 233.35 0 1 -18 -16.05 262.66 0 -1 -19 4797.84 674.19 0 1 -19 4941.17 730.01 0 1 -20 204.69 234.79 0 -1 -20 196.26 291.77 0 1 -21 41.76 220.92 0 -1 -21 199.58 262.30 0 -1 -22 647.91 342.76 0 1 -22 900.46 339.84 0 -1 -23 1044.33 406.19 0 1 -23 1064.25 485.83 0 2 -2 5461.35 171.30 0 2 -2 5394.87 160.60 0 2 2 5475.15 180.88 0 2 2 5248.15 166.57 0 2 -314538.99 446.78 0 2 314558.06 380.95 0 2 314157.12 415.96 0 2 -314020.06 317.95 0 2 -4 3035.90 105.51 0 2 4 3209.39 136.45 0 2 4 3273.05 179.62 0 2 -4 3045.17 205.47 0 2 5 308.06 44.94 0 2 -5 307.65 84.81 0 2 -5 243.86 32.31 0 2 5 362.85 105.96 0 -2 -6 233.88 89.79 0 2 -6 89.14 21.23 0 2 -6 76.59 90.63 0 2 6 87.01 35.29 0 2 -7 3857.18 277.78 0 2 7 4061.12 163.87 0 -2 -7 4032.89 310.06 0 -2 -8 692.72 165.54 0 2 -8 708.73 32.19 0 2 -8 651.27 169.17 0 2 -9 1949.40 213.38 0 -2 -9 1714.99 233.21 0 -2 -9 1556.33 91.51 0 -2 -1017154.91 939.65 0 2 -1017077.97 978.98 0 -2 -1017096.25 540.46 0 -2 -11 3858.99 398.93 0 -2 -11 3379.14 166.50 0 2 -11 3933.44 367.03 0 2 -12 1340.26 309.11 0 -2 -12 1914.82 280.14 0 -2 -13 3604.24 458.64 0 2 -13 3411.87 460.12 0 2 -14 8355.59 793.64 0 -2 -14 8046.74 710.26 0 -2 -15 4117.06 561.90 0 2 -15 3935.89 512.66 0 -2 -16 276.75 214.12 0 2 -16 324.65 212.64 0 2 -17 4017.17 546.04 0 -2 -17 4631.65 561.14 0 2 -18 586.86 264.68 0 -2 -18 849.65 340.09 0 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-33.07 301.98 -15 9 4 859.94 367.56 15 9 -4 134.96 252.27 -15 -9 -4 -195.08 295.62 15 9 5 1482.72 376.29 -15 9 -5 53.96 318.55 -15 -9 5 -4.09 366.32 -15 9 5 26.53 351.76 15 9 -5 720.28 315.68 -15 -9 -5 508.99 360.86 -15 9 -6 330.51 366.86 -15 -9 6 779.53 409.19 -15 9 6 620.94 358.39 15 10 0 403.92 308.19 -15 10 0 409.04 372.48 -15 -10 0 855.81 399.32 15 10 1 244.02 308.31 -15 10 -1 930.06 439.52 -15 -10 1 672.26 407.36 15 10 -1 493.34 381.95 -15 10 1 770.54 392.71 -15 -10 -1 1076.43 516.06 15 10 2 104.82 199.13 -15 10 -2 233.74 235.75 -15 -10 2 -63.70 260.79 15 10 -2 -173.02 175.20 -15 10 2 69.67 242.82 -15 -10 -2 -40.34 258.35 15 10 3 245.44 357.34 -15 10 -3 451.82 328.59 -15 -10 3 17.53 444.93 -15 10 3 466.88 438.58 -15 -10 -3 931.86 448.14 15 10 4 38.58 205.36 -15 10 -4 296.75 238.31 -15 -10 4 -168.29 310.95 -15 10 4 -245.89 307.87 -15 -10 -4 269.56 324.73 16 0 0 612.41 393.61 -16 0 0 1406.35 512.05 16 0 1 -109.74 263.66 16 0 -1 -237.82 257.31 -16 0 -1 -134.59 273.20 16 0 2 78.85 182.81 16 0 -2 115.52 190.57 -16 0 2 -169.47 268.72 16 0 3 3.30 186.31 16 0 -3 -73.65 218.78 -16 0 3 200.52 278.94 -16 0 -3 71.43 223.81 16 0 -4 1271.29 449.03 -16 0 4 1690.65 556.32 -16 0 -4 1316.86 467.88 16 0 4 1285.03 463.99 -16 0 5 147.53 328.44 -16 0 -5 263.76 278.79 16 0 5 94.33 287.41 -16 0 6 820.05 468.40 -16 0 -6 966.81 407.52 16 0 -6 759.62 406.88 16 0 6 1013.44 422.12 -16 0 -7 72.38 401.06 16 0 7 579.37 348.93 16 -1 0 649.85 274.69 16 1 0 191.50 280.82 -16 1 0 235.26 293.95 -16 -1 0 -188.47 289.32 16 1 1 455.58 409.82 16 -1 -1 1628.17 397.62 -16 1 -1 895.64 510.64 -16 -1 1 999.83 512.81 16 -1 1 1012.97 393.59 16 1 -1 698.26 344.01 -16 1 1 1157.00 505.68 -16 -1 -1 840.63 497.36 16 1 2 46.44 264.96 16 -1 -2 1128.05 320.26 -16 1 -2 -179.16 314.13 -16 -1 2 696.02 322.59 16 -1 2 400.86 300.08 16 1 -2 240.67 340.52 -16 -1 -2 193.19 324.47 16 1 3 918.06 338.83 16 -1 -3 1098.67 321.78 -16 1 -3 491.29 469.44 -16 -1 3 1185.89 425.20 16 1 -3 383.34 420.62 -16 1 3 492.41 402.30 -16 -1 -3 1064.06 491.40 16 -1 3 833.45 324.22 16 -1 -4 -131.08 282.10 -16 1 -4 441.24 338.17 -16 -1 4 304.73 281.46 16 1 4 204.91 242.32 16 1 -4 394.81 247.41 -16 1 4 351.30 293.90 -16 -1 -4 68.71 361.11 16 -1 4 43.41 233.71 16 -1 -5 -153.07 252.62 -16 -1 5 283.53 255.34 -16 1 -5 -184.34 288.57 16 1 5 5.49 280.00 -16 1 5 -13.38 252.59 -16 -1 -5 760.95 334.98 16 -1 5 210.76 216.32 -16 -1 6 -28.13 295.07 -16 1 -6 1135.90 391.14 16 1 6 195.35 352.17 -16 1 6 52.29 377.88 -16 -1 -6 83.43 395.74 16 -1 6 659.58 330.00 -16 -1 7 342.92 366.43 -16 1 -7 167.32 336.85 16 -1 -7 195.16 279.93 16 1 7 733.11 364.48 -16 1 7 577.45 375.70 16 -1 7 334.99 326.74 -16 -1 -7 641.08 340.59 16 1 -7 4.00 271.29 16 -2 0 285.52 275.44 16 2 0 288.34 248.42 -16 2 0 144.97 363.78 -16 -2 0 424.60 384.15 16 2 1 -264.43 346.91 16 -2 -1 261.04 308.55 -16 2 -1 731.08 348.41 -16 -2 1 769.09 368.43 16 -2 1 636.33 309.33 16 2 -1 203.40 359.00 -16 2 1 568.10 342.37 -16 -2 -1 856.01 351.43 16 2 2 78.68 281.17 16 -2 -2 735.68 252.55 -16 2 -2 18.01 313.40 -16 -2 2 -134.45 313.01 16 -2 2 106.61 242.11 16 2 -2 -151.92 283.96 -16 2 2 20.50 319.76 -16 -2 -2 80.86 336.80 16 2 3 256.73 351.90 16 -2 -3 508.98 265.05 -16 2 -3 369.87 408.97 -16 -2 3 299.29 422.68 16 2 -3 333.76 305.62 -16 2 3 243.54 400.63 16 -2 3 645.83 317.02 16 -2 -4 1112.68 384.79 -16 2 -4 834.88 393.32 -16 -2 4 423.21 461.73 16 2 4 852.71 344.27 -16 2 4 1029.96 467.07 -16 -2 -4 653.78 399.67 16 -2 4 538.76 362.71 16 -2 -5 160.79 270.89 -16 -2 5 -174.80 326.10 16 2 5 47.39 307.91 -16 2 5 584.74 329.91 16 2 -5 -260.88 309.79 -16 -2 -5 26.14 273.27 16 -2 5 727.84 282.70 16 -2 -6 905.33 284.71 -16 2 -6 269.28 335.98 -16 -2 6 491.49 410.71 16 2 6 181.34 365.33 -16 2 6 265.19 331.01 16 2 -6 410.12 304.07 16 -2 6 559.14 349.72 -16 2 -7 970.19 456.44 -16 -2 7 302.99 344.51 16 2 7 318.26 398.51 16 -2 7 720.01 311.55 -16 2 7 268.20 410.97 16 2 -7 683.22 322.59 16 -3 0 350.57 211.64 16 3 0 114.73 257.30 -16 3 0 121.75 261.34 -16 -3 0 -271.32 239.01 16 3 1 283.82 228.70 16 -3 -1 23.17 231.26 -16 3 -1 223.21 341.66 -16 -3 1 371.43 348.56 16 3 -1 144.24 246.69 -16 3 1 96.63 325.78 -16 -3 -1 36.96 345.16 16 3 2 977.45 315.39 16 -3 -2 468.00 255.13 -16 3 -2 243.50 355.93 -16 -3 2 9.41 370.70 16 -3 2 724.22 319.65 16 3 -2 818.46 407.94 -16 -3 -2 961.94 385.10 16 3 3 78.08 281.89 16 -3 -3 -22.83 202.54 -16 3 -3 6.51 262.32 -16 -3 3 439.14 290.48 16 3 -3 107.34 263.65 -16 3 3 907.55 339.70 -16 -3 -3 -61.40 276.73 16 -3 3 241.39 259.19 16 3 4 9.92 304.81 16 -3 -4 754.57 253.09 -16 3 -4 -162.51 327.23 -16 -3 4 -243.46 265.12 16 3 -4 275.31 315.35 -16 3 4 468.62 277.48 -16 -3 -4 181.43 276.45 16 -3 4 -0.84 261.53 16 -3 -5 209.58 257.11 -16 3 -5 416.93 320.58 -16 -3 5 357.11 276.43 16 3 5 -206.67 235.04 -16 3 5 739.29 319.80 16 3 -5 148.04 243.78 -16 -3 -5 -155.46 256.89 16 -3 5 -51.97 246.74 16 -3 -6 1008.43 312.37 -16 3 -6 168.30 442.57 -16 -3 6 33.48 374.49 16 3 6 325.94 343.36 -16 3 6 1369.82 455.69 16 -3 6 556.45 364.92 16 3 -6 942.02 351.32 -16 -3 -6 763.44 389.76 16 -4 0 -200.14 202.23 16 4 0 -40.75 210.99 -16 4 0 80.77 310.22 16 -4 -1 23.15 237.49 16 4 1 577.86 304.47 -16 4 -1 520.40 302.16 -16 -4 1 435.70 292.69 16 -4 1 -99.97 249.62 16 4 -1 144.75 320.17 -16 4 1 95.00 367.53 -16 -4 -1 341.66 333.28 16 4 2 787.62 321.40 16 -4 -2 -224.82 239.97 -16 4 -2 -181.72 299.19 -16 -4 2 669.36 302.26 16 4 -2 99.68 267.68 -16 4 2 31.84 300.01 -16 -4 -2 153.58 342.47 16 -4 2 911.75 272.75 16 4 3 4.02 339.43 16 -4 -3 362.07 327.02 -16 4 -3 1370.83 462.34 -16 4 3 1021.55 401.56 16 -4 3 1271.68 342.91 16 4 4 625.07 291.33 -16 4 -4 47.49 381.37 -16 4 4 252.12 317.03 -16 4 -5 -101.37 305.37 16 4 5 -42.84 269.18 -16 4 5 239.01 234.76 16 4 -5 241.52 228.51 16 -4 5 -100.36 241.31 -16 4 -6 -305.58 362.07 16 4 6 91.99 274.33 -16 4 6 164.72 352.54 16 -4 6 651.66 297.85 -16 -4 -6 397.13 333.51 16 5 0 97.79 197.85 -16 5 0 -32.27 278.12 16 5 1 298.31 303.51 -16 5 -1 137.68 289.80 -16 -5 1 251.24 311.24 16 5 -1 667.72 341.83 -16 5 1 124.57 280.60 -16 -5 -1 205.31 354.73 16 5 2 814.17 328.64 -16 5 -2 423.26 442.59 16 5 -2 580.41 341.32 -16 5 2 983.83 432.27 16 5 3 234.86 351.63 -16 5 -3 67.25 311.96 -16 -5 3 17.30 411.71 -16 5 3 1392.40 418.41 16 5 4 548.73 377.59 -16 5 -4 32.48 334.50 -16 5 4 1476.20 436.86 -16 5 -5 337.03 296.62 16 5 5 -23.57 268.50 -16 5 5 973.88 362.98 16 5 -5 -68.22 271.59 16 6 0 321.48 278.62 16 6 1 864.51 380.54 -16 6 -1 795.09 416.33 -16 -6 1 273.71 398.63 16 6 -1 1354.79 417.29 -16 6 1 212.08 419.56 -16 -6 -1 -159.29 392.68 16 6 2 73.37 222.17 -16 6 -2 123.82 252.56 16 6 -2 124.65 228.22 -16 6 2 86.52 318.18 -16 -6 -2 85.70 335.97 16 6 3 470.59 337.78 -16 6 -3 338.51 295.79 -16 -6 3 114.97 340.18 -16 6 3 341.81 308.88 -16 -6 -3 164.24 437.35 16 6 4 -2.91 227.67 -16 6 -4 184.05 294.97 -16 -6 4 104.81 272.51 -16 6 4 68.53 251.64 -16 -6 -4 78.62 338.64 16 7 0 -184.66 202.14 -16 7 0 222.51 289.20 -16 -7 0 -15.66 326.35 16 7 1 416.45 360.52 -16 7 -1 262.30 331.21 -16 -7 1 1139.31 504.00 16 7 -1 406.18 366.93 -16 7 1 549.78 339.37 -16 -7 -1 20.65 387.74 16 7 2 413.60 262.02 -16 7 -2 167.76 340.21 -16 -7 2 69.85 385.78 16 7 -2 149.51 255.29 -16 7 2 203.41 274.52 -16 -7 -2 -200.00 365.87 0 0 0 ; _shelx_hkl_checksum 43261 _shelx_res_file ; TITL _PLATINUM_DPPM_S_(R)DMANSBF6 OLEX2: imported from CIF _platinum_dppm_s_(r)dmansbf6.res created by SHELXL-2018/3 at 07:43:14 on 04-Aug-2023 CELL 0.71075 12.9774 18.3039 18.2877 90 90 90 ZERR 4 0.0008 0.0011 0.0011 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H Cl F N P Pt S Sb DISP C 0.003 0.002 DISP Cl 0.148 0.159 DISP F 0.017 0.01 DISP H 0 0 DISP N 0.006 0.003 DISP P 0.102 0.094 DISP Pt -1.703 8.39 DISP S 0.125 0.123 DISP Sb -0.587 1.546 UNIT 160 160 8 24 4 8 4 4 4 L.S. 4 PLAN 4 SIZE 0.14 0.12 0.1 TEMP -50.05 CONF MORE -1 BOND $H fmap 2 53 acta ABIN REM REM WGHT 0.039400 FVAR 0.81099 PT1 7 0.595808 0.810588 0.394528 11.00000 0.04238 0.03956 = 0.03284 0.00641 -0.00527 -0.00388 SB1 9 0.934040 0.723962 0.193668 11.00000 0.06576 0.08210 = 0.07719 -0.02660 -0.01072 0.01130 S1 8 0.742929 0.865830 0.451266 11.00000 0.06479 0.05262 = 0.04133 0.01291 -0.01726 -0.01876 P1 6 0.590523 0.896542 0.309501 11.00000 0.04682 0.04040 = 0.03276 0.00566 -0.00800 -0.00233 P2 6 0.777820 0.951343 0.386659 11.00000 0.05326 0.04376 = 0.03447 0.00383 -0.00554 -0.00963 F1 4 0.894260 0.819109 0.176585 11.00000 0.16609 0.09886 = 0.13064 -0.00236 -0.05290 0.02657 PART 1 F2 4 0.859922 0.732852 0.276411 11.00000 0.38103 0.21686 = 0.22106 0.01546 0.18918 0.04902 F3 4 1.046926 0.759677 0.240948 11.00000 0.17562 0.10236 = 0.33198 -0.06464 -0.15642 0.03461 F4 4 1.005424 0.720599 0.110367 11.00000 0.36519 0.32135 = 0.12668 -0.04178 0.08499 0.13820 F5 4 0.827423 0.693359 0.138472 11.00000 0.18312 0.13212 = 0.55361 -0.11303 -0.20872 0.02650 PART 0 F6 4 0.979066 0.628975 0.216232 11.00000 0.17446 0.08097 = 0.20458 -0.02886 -0.06385 0.00888 N1 5 0.599131 0.723600 0.473564 11.00000 0.05058 0.04682 = 0.03640 0.00278 -0.00316 -0.01708 C1 1 0.722369 0.933780 0.301120 11.00000 0.05490 0.03387 = 0.06141 0.00730 -0.00208 -0.00142 AFIX 23 H1A 2 0.765505 0.898814 0.274476 11.00000 -1.20000 H1B 2 0.720133 0.979179 0.272758 11.00000 -1.20000 AFIX 0 C2 1 0.562770 0.872006 0.214593 11.00000 0.05910 0.04305 = 0.03039 -0.00002 0.00905 -0.01573 C3 1 0.478951 0.905304 0.178394 11.00000 0.06476 0.05576 = 0.04595 0.00950 -0.03396 -0.00118 AFIX 43 H3 2 0.434523 0.938943 0.201076 11.00000 -1.20000 AFIX 0 C4 1 0.467803 0.882106 0.101236 11.00000 0.08625 0.09771 = 0.06037 0.04602 -0.02648 -0.02865 AFIX 43 H4 2 0.413555 0.901671 0.073368 11.00000 -1.20000 AFIX 0 C5 1 0.531552 0.834671 0.069840 11.00000 0.10699 0.06886 = 0.05766 -0.01107 -0.01428 -0.00605 AFIX 43 H5 2 0.522268 0.822652 0.020303 11.00000 -1.20000 AFIX 0 C6 1 0.608834 0.803597 0.107335 11.00000 0.10543 0.05673 = 0.07548 -0.01052 0.01828 -0.01763 AFIX 43 H6 2 0.653334 0.770580 0.083825 11.00000 -1.20000 AFIX 0 C7 1 0.623657 0.820374 0.182324 11.00000 0.09163 0.05103 = 0.04274 -0.00739 -0.00103 0.00083 AFIX 43 H7 2 0.674823 0.796223 0.209516 11.00000 -1.20000 AFIX 0 C8 1 0.511381 0.976072 0.332799 11.00000 0.05657 0.04150 = 0.04163 0.00525 0.00698 0.00579 C9 1 0.440743 0.969962 0.388477 11.00000 0.04356 0.05998 = 0.04418 -0.00381 -0.01563 0.00441 AFIX 43 H9 2 0.433284 0.925849 0.414257 11.00000 -1.20000 AFIX 0 C10 1 0.382267 1.028624 0.405397 11.00000 0.04807 0.09363 = 0.08621 -0.02280 0.00031 0.01280 AFIX 43 H10 2 0.334680 1.023548 0.443814 11.00000 -1.20000 AFIX 0 C11 1 0.386839 1.092607 0.372072 11.00000 0.07882 0.07420 = 0.08009 -0.00363 -0.01099 0.02959 AFIX 43 H11 2 0.344101 1.131814 0.385575 11.00000 -1.20000 AFIX 0 C12 1 0.459907 1.098693 0.314797 11.00000 0.13182 0.03887 = 0.12029 0.00292 -0.03749 0.02809 AFIX 43 H12 2 0.467862 1.143798 0.290879 11.00000 -1.20000 AFIX 0 C13 1 0.518652 1.041219 0.293566 11.00000 0.08261 0.05518 = 0.08066 0.00779 -0.03706 -0.00262 AFIX 43 H13 2 0.563300 1.045192 0.253287 11.00000 -1.20000 AFIX 0 C14 1 0.915866 0.959608 0.376677 11.00000 0.04622 0.04372 = 0.03396 0.00866 -0.01194 -0.01221 C15 1 0.963999 0.911192 0.333794 11.00000 0.06262 0.04095 = 0.08508 0.00485 -0.01630 -0.00670 AFIX 43 H15 2 0.925846 0.876180 0.307698 11.00000 -1.20000 AFIX 0 C16 1 1.074259 0.913060 0.327899 11.00000 0.06098 0.07852 = 0.08220 0.00152 0.00206 -0.00321 AFIX 43 H16 2 1.108552 0.878960 0.298151 11.00000 -1.20000 AFIX 0 C17 1 1.128961 0.963952 0.365188 11.00000 0.04980 0.07531 = 0.05329 -0.00176 -0.00225 -0.00982 AFIX 43 H17 2 1.201150 0.965587 0.361298 11.00000 -1.20000 AFIX 0 C18 1 1.079215 1.011650 0.407434 11.00000 0.07942 0.08306 = 0.08395 0.00352 -0.00398 -0.04122 AFIX 43 H18 2 1.117405 1.047096 0.432908 11.00000 -1.20000 AFIX 0 C19 1 0.971087 1.010639 0.415138 11.00000 0.07559 0.07132 = 0.04297 0.00007 0.00165 -0.03538 AFIX 43 H19 2 0.937614 1.044199 0.445952 11.00000 -1.20000 AFIX 0 C20 1 0.730416 1.037885 0.418849 11.00000 0.06160 0.05004 = 0.03311 0.00311 -0.00579 0.00400 C21 1 0.661931 1.042158 0.475616 11.00000 0.06640 0.05663 = 0.06974 -0.00326 -0.01571 -0.00398 AFIX 43 H21 2 0.639641 0.999318 0.499138 11.00000 -1.20000 AFIX 0 C22 1 0.624880 1.110510 0.498792 11.00000 0.07990 0.09874 = 0.07612 -0.04083 -0.00881 0.01216 AFIX 43 H22 2 0.580209 1.113329 0.539156 11.00000 -1.20000 AFIX 0 C23 1 0.652347 1.170675 0.464313 11.00000 0.10409 0.07427 = 0.11695 -0.02656 -0.01661 0.03114 AFIX 43 H23 2 0.626523 1.216004 0.480055 11.00000 -1.20000 AFIX 0 C24 1 0.721156 1.167737 0.403086 11.00000 0.13457 0.06266 = 0.09251 -0.01135 -0.02681 0.02174 AFIX 43 H24 2 0.738671 1.210187 0.376964 11.00000 -1.20000 AFIX 0 C25 1 0.759902 1.102099 0.384216 11.00000 0.12237 0.04773 = 0.06017 0.00045 0.00260 0.00936 AFIX 43 H25 2 0.808625 1.099679 0.346259 11.00000 -1.20000 AFIX 0 C26 1 0.471521 0.754518 0.361729 11.00000 0.05095 0.03619 = 0.02535 -0.00274 0.00633 -0.00265 C27 1 0.384624 0.779241 0.321000 11.00000 0.05104 0.05538 = 0.02953 0.01226 -0.00511 0.00432 AFIX 43 H27 2 0.385130 0.827201 0.302623 11.00000 -1.20000 AFIX 0 C28 1 0.299862 0.735936 0.307361 11.00000 0.04295 0.06464 = 0.03499 -0.00795 -0.00360 0.00390 AFIX 43 H28 2 0.243869 0.755048 0.280955 11.00000 -1.20000 AFIX 0 C29 1 0.296498 0.664237 0.332332 11.00000 0.03381 0.04759 = 0.03327 -0.00479 0.00616 0.00015 C30 1 0.210929 0.617776 0.319950 11.00000 0.03729 0.07606 = 0.04705 -0.01877 0.00045 -0.01941 AFIX 43 H30 2 0.152864 0.637093 0.296067 11.00000 -1.20000 AFIX 0 C31 1 0.208994 0.549811 0.340042 11.00000 0.05716 0.06390 = 0.06659 -0.03216 0.01785 -0.02554 AFIX 43 H31 2 0.152397 0.520315 0.327494 11.00000 -1.20000 AFIX 0 C32 1 0.292199 0.519545 0.381054 11.00000 0.07642 0.04115 = 0.06430 -0.01650 0.02939 -0.01812 AFIX 43 H32 2 0.289053 0.470850 0.397230 11.00000 -1.20000 AFIX 0 C33 1 0.377521 0.561972 0.396983 11.00000 0.05832 0.03130 = 0.05422 -0.00501 0.00964 -0.00194 AFIX 43 H33 2 0.432524 0.541847 0.423682 11.00000 -1.20000 AFIX 0 C34 1 0.382513 0.636242 0.373070 11.00000 0.02856 0.05341 = 0.04302 -0.01122 0.01075 -0.00011 C35 1 0.465268 0.682545 0.388044 11.00000 0.03547 0.04436 = 0.02890 0.00210 -0.00374 0.00280 C36 1 0.555233 0.657287 0.434484 11.00000 0.05376 0.04671 = 0.05507 0.00782 -0.01819 -0.00135 AFIX 13 H36 2 0.531036 0.621134 0.470903 11.00000 -1.20000 AFIX 0 C37 1 0.637877 0.623121 0.386608 11.00000 0.05797 0.06981 = 0.09442 -0.03977 -0.01287 0.01571 AFIX 137 H37A 2 0.671192 0.660895 0.357885 11.00000 -1.50000 H37B 2 0.606582 0.587570 0.354142 11.00000 -1.50000 H37C 2 0.688625 0.599083 0.417229 11.00000 -1.50000 AFIX 0 C38 1 0.699217 0.707779 0.505568 11.00000 0.07460 0.06976 = 0.05710 0.02580 -0.03513 -0.01237 AFIX 137 H38A 2 0.746735 0.693064 0.467366 11.00000 -1.50000 H38B 2 0.692324 0.668579 0.540925 11.00000 -1.50000 H38C 2 0.725372 0.751137 0.529769 11.00000 -1.50000 AFIX 0 C39 1 0.527560 0.745006 0.534164 11.00000 0.07627 0.07596 = 0.04470 0.00579 0.00100 -0.00699 AFIX 137 H39A 2 0.543740 0.794171 0.550291 11.00000 -1.50000 H39B 2 0.535577 0.711354 0.574741 11.00000 -1.50000 H39C 2 0.457021 0.743354 0.516699 11.00000 -1.50000 AFIX 0 HKLF 4 REM wR2 = 0.1050, GooF = S = 1.023, Restrained GooF = 1.023 for all data REM R1 = 0.0544 for 7617 Fo > 4sig(Fo) and 0.0779 for all 9922 data REM 463 parameters refined using 0 restraints END WGHT 0.0394 0.0000 REM Highest difference peak 1.359, deepest hole -0.549, 1-sigma level 0.114 Q1 1 0.5896 0.8574 0.3654 11.00000 0.05 0.67 Q2 1 0.5350 0.7800 0.3910 11.00000 0.05 0.66 Q3 1 0.9430 0.7641 0.1570 11.00000 0.05 0.56 Q4 1 0.8069 0.6803 0.2357 11.00000 0.05 0.56 ; _shelx_res_checksum 62703 _shelx_fab_file ; 0 0 2 19.7789 -0.4928 0 0 4 -73.0415 4.5242 0 0 6 -13.0536 2.9820 0 0 8 -11.0002 -1.5049 0 0 10 0.2550 -4.5570 0 0 12 9.2048 0.7306 0 0 14 -3.3188 3.6223 0 0 16 -3.4886 0.8128 0 0 18 -5.6961 -2.0642 0 0 20 4.3421 -2.1047 0 0 22 1.7080 0.8488 0 1 1 1.8657 -3.4535 0 1 2 0.0736 106.1572 0 1 3 0.2426 12.0355 0 1 4 1.0958 14.8093 0 1 5 -2.7456 1.0971 0 1 6 -1.8818 -8.4988 0 1 7 0.6275 -7.9882 0 1 8 -1.8169 -8.3837 0 1 9 1.9560 4.2655 0 1 10 0.6966 -5.3919 0 1 11 0.5246 7.9520 0 1 12 1.7865 1.0608 0 1 13 -0.7152 1.0666 0 1 14 0.2035 8.5223 0 1 15 -1.7302 -0.2943 0 1 16 -1.3336 1.6161 0 1 17 0.4858 -4.5747 0 1 18 -0.8592 -2.4936 0 1 19 0.9564 0.0484 0 1 20 0.7386 -4.2674 0 1 21 -0.0102 3.2777 0 1 22 0.7766 0.0160 0 1 23 -1.3572 1.7351 0 2 0 83.7652 2.5201 0 2 1 12.7733 0.7643 0 2 2 8.7704 -0.4969 0 2 3 2.4661 0.5778 0 2 4 -48.7279 -0.2457 0 2 5 -7.2791 -0.0239 0 2 6 -3.3486 -0.3223 0 2 7 7.7490 -0.4365 0 2 8 -2.6249 -0.0478 0 2 9 12.0748 -0.2084 0 2 10 3.0784 0.4499 0 2 11 -3.7630 0.1807 0 2 12 8.9070 -0.0835 0 2 13 -2.7337 0.1875 0 2 14 0.0113 -0.3196 0 2 15 -2.1512 -0.1622 0 2 16 1.7486 0.0288 0 2 17 -0.1723 -0.2512 0 2 18 -2.2563 0.2076 0 2 19 5.3179 -0.0480 0 2 20 3.2442 0.0271 0 2 21 2.7960 0.2550 0 2 22 -2.1181 0.0644 0 2 23 -1.4327 -0.0226 0 3 1 -0.4115 -1.4065 0 3 2 -0.6420 40.3257 0 3 3 -0.2370 6.9565 0 3 4 -0.4324 -13.2057 0 3 5 0.5587 -7.4915 0 3 6 0.6853 -11.9738 0 3 7 -0.1534 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6 0.1077 11.4418 0 7 7 0.0031 0.7166 0 7 8 0.2174 6.4126 0 7 9 0.0772 1.9261 0 7 10 -0.0368 -4.1605 0 7 11 0.1063 3.1021 0 7 12 -0.2755 -3.6897 0 7 13 -0.1226 0.2730 0 7 14 0.0639 -2.1656 0 7 15 -0.1069 0.6205 0 7 16 0.1442 0.0859 0 7 17 0.1553 -2.5813 0 7 18 0.1293 9.4244 0 7 19 -0.0363 1.5354 0 7 20 -0.0445 0.6831 0 7 21 0.2836 3.0698 0 7 22 -0.0547 0.7112 0 8 0 -9.9297 0.1261 0 8 1 4.9592 0.0618 0 8 2 -3.1610 0.1981 0 8 3 8.6540 -0.1048 0 8 4 10.4064 -0.2298 0 8 5 -0.0581 -0.0156 0 8 6 5.4278 -0.2151 0 8 7 2.9162 0.0654 0 8 8 0.0014 0.2232 0 8 9 -5.9979 -0.1454 0 8 10 -0.7685 0.2284 0 8 11 0.9505 0.0886 0 8 12 -0.9375 -0.0501 0 8 13 -1.8416 -0.0132 0 8 14 -0.7701 -0.2045 0 8 15 -3.3011 0.0048 0 8 16 7.4284 -0.0619 0 8 17 -1.6733 0.0230 0 8 18 -2.0531 0.1406 0 8 19 3.0531 -0.1400 0 8 20 -4.4642 0.0913 0 8 21 -0.2045 -0.1964 0 8 22 -1.7391 -0.6414 0 9 1 -0.1300 -4.2527 0 9 2 0.1569 -8.2657 0 9 3 0.1451 4.4134 0 9 4 -0.0771 -2.4227 0 9 5 0.0174 6.8329 0 9 6 -0.0198 -0.7947 0 9 7 0.0184 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17 -0.0743 2.5278 0 15 18 -0.1187 2.9460 0 16 0 -0.5666 0.0718 0 16 1 -2.8432 0.1346 0 16 2 -0.7641 -0.0170 0 16 3 4.4446 0.0221 0 16 4 -1.1431 -0.0051 0 16 5 5.6142 -0.0753 0 16 6 1.3694 -0.0317 0 16 7 3.1560 -0.0271 0 16 8 1.3380 0.0244 0 16 9 2.1884 -0.1126 0 16 10 -3.2419 0.0267 0 16 11 3.3519 0.0605 0 16 12 -6.8510 0.0678 0 16 13 3.2752 0.0441 0 16 14 -0.8679 -0.1456 0 16 15 0.5762 -0.0050 0 16 16 -0.5202 0.2481 0 16 17 -1.5004 -0.5763 0 17 1 0.0923 4.2221 0 17 2 0.0010 -1.2635 0 17 3 -0.0178 -4.6633 0 17 4 -0.0873 0.8359 0 17 5 -0.0337 0.4322 0 17 6 0.0255 -2.0005 0 17 7 -0.0671 3.4973 0 17 8 0.0578 0.8288 0 17 9 0.0513 0.7901 0 17 10 -0.0492 3.9564 0 17 11 -0.1249 4.0224 0 17 12 -0.0485 -0.1905 0 17 13 0.1039 3.8045 0 17 14 0.1319 0.8780 0 17 15 -0.4615 9.0071 0 17 16 0.6258 -1.0369 0 18 0 -3.2387 -0.0943 0 18 1 -5.3059 -0.0257 0 18 2 4.8413 0.0211 0 18 3 -3.6863 0.0131 0 18 4 -5.4465 0.0043 0 18 5 6.6020 -0.0196 0 18 6 2.6840 -0.0485 0 18 7 -1.0124 -0.0053 0 18 8 -4.6814 0.0479 0 18 9 4.4689 -0.0526 0 18 10 7.4401 -0.1853 0 18 11 -0.3073 0.0274 0 18 12 -4.2659 -0.0084 0 18 13 5.2727 -0.1743 0 18 14 2.5065 -0.4240 0 18 15 2.3822 0.3358 0 19 1 -0.0396 2.0189 0 19 2 -0.0287 3.4174 0 19 3 0.0582 -5.7718 0 19 4 0.1198 4.8532 0 19 5 -0.0117 1.1087 0 19 6 -0.0228 5.0124 0 19 7 -0.0175 -1.7843 0 19 8 0.1068 -2.3423 0 19 9 0.1506 -0.2996 0 19 10 0.0138 1.9918 0 19 11 -0.3614 -1.4643 0 19 12 0.4027 0.4502 0 19 13 0.2625 -3.5180 0 19 14 0.3121 -0.3135 0 20 0 -1.8060 0.0945 0 20 1 3.2996 0.0183 0 20 2 2.6142 -0.0189 0 20 3 6.9542 -0.0123 0 20 4 -3.3849 -0.1216 0 20 5 7.2841 -0.0951 0 20 6 -2.4080 -0.0753 0 20 7 1.9268 0.1400 0 20 8 -12.9338 -0.0252 0 20 9 5.3582 -0.1216 0 20 10 1.7416 -0.2460 0 20 11 -1.6151 0.3776 0 20 12 -9.6921 -0.0900 0 21 1 -0.0357 -11.5915 0 21 2 -0.0042 -4.0394 0 21 3 -0.0154 -4.9108 0 21 4 0.1170 -2.2039 0 21 5 0.0267 3.4079 0 21 6 -0.0559 3.3369 0 21 7 -0.0145 -0.6344 0 21 8 0.4454 -5.0927 0 21 9 0.0281 5.5631 0 21 10 -0.1581 -0.2814 0 21 11 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2.2531 8.0478 13 4 13 -1.6405 -2.4226 13 4 14 9.3322 -1.1088 13 5 0 -0.2141 2.2267 13 5 1 -3.5586 -2.1166 13 5 2 5.6449 -3.3088 13 5 3 -3.9811 3.2928 13 5 4 -1.4973 -5.2440 13 5 5 -4.0358 5.9076 13 5 6 2.2811 6.1510 13 5 7 12.0496 2.4647 13 5 8 0.2148 0.0106 13 5 9 -5.4195 0.7718 13 5 10 3.3998 0.4179 13 5 11 -1.4950 -1.3332 13 5 12 -1.4303 -5.5223 13 5 13 -1.9913 -5.2073 13 5 14 -3.7852 -0.0557 13 6 0 -0.2100 -2.2433 13 6 1 1.6688 -2.5680 13 6 2 -2.9608 5.5351 13 6 3 0.4959 -1.2790 13 6 4 6.1188 9.2635 13 6 5 -1.0997 -5.4712 13 6 6 -1.7986 4.2147 13 6 7 0.2522 0.0241 13 6 8 0.3440 2.6824 13 6 9 -4.3824 4.9333 13 6 10 0.1816 -2.1081 13 6 11 -0.1925 -2.4137 13 6 12 -2.7543 5.7539 13 6 13 -1.7077 0.8951 13 7 0 -0.1342 0.1389 13 7 1 0.7224 3.5762 13 7 2 5.5468 -4.2116 13 7 3 4.4477 1.9862 13 7 4 1.4702 0.9243 13 7 5 2.3514 0.2804 13 7 6 -1.8458 -1.2864 13 7 7 5.4206 2.1873 13 7 8 -7.4440 -5.2531 13 7 9 -2.6150 -1.5124 13 7 10 -1.0386 1.1491 13 7 11 3.4808 -0.5040 13 7 12 3.3080 -1.0107 13 7 13 1.7401 0.8910 13 8 0 -0.1582 -6.4930 13 8 1 -0.8777 0.7853 13 8 2 1.9779 -4.5141 13 8 3 -1.9082 -1.6035 13 8 4 1.2231 2.5812 13 8 5 -4.3270 -1.5919 13 8 6 -4.4625 4.0753 13 8 7 -3.8632 1.2393 13 8 8 1.2445 2.2708 13 8 9 -2.0864 -3.1616 13 8 10 0.9147 -7.5197 13 8 11 2.8391 -4.9672 13 8 12 1.9276 -4.1903 13 9 0 -0.0913 1.3036 13 9 1 -0.9858 -1.2821 13 9 2 7.5738 -1.7224 13 9 3 -6.7878 0.1692 13 9 4 3.0013 5.0984 13 9 5 -0.7819 3.7517 13 9 6 0.2983 -0.1101 13 9 7 -4.3511 -3.0197 13 9 8 -5.8266 -1.8332 13 9 9 -5.4194 -3.1882 13 9 10 -7.2585 -3.9640 13 9 11 -0.1439 -0.1641 13 9 12 0.2274 -1.6908 13 10 0 -0.0929 -10.4968 13 10 1 -1.5577 2.9530 13 10 2 1.1631 -4.0265 13 10 3 3.1089 -1.2129 13 10 4 2.0511 5.1676 13 10 5 -1.4825 -2.9196 13 10 6 -1.3589 0.5786 13 10 7 -3.9399 1.5293 13 10 8 -3.0148 6.3805 13 10 9 -0.2044 -2.6379 13 10 10 0.4527 0.1761 13 10 11 -1.0129 -0.8301 13 11 0 -0.1235 0.2103 13 11 1 -2.9274 -2.5530 13 11 2 5.4803 -3.3390 13 11 3 -5.7372 -1.8028 13 11 4 -1.7146 0.4383 13 11 5 -0.4517 -1.0253 13 11 6 0.8314 2.1260 13 11 7 -2.6906 -0.0071 13 11 8 0.4346 0.4182 13 11 9 -0.0837 -2.0146 13 11 10 -3.2104 -0.7672 13 12 0 -0.2194 -1.0140 13 12 1 -1.1295 2.5070 13 12 2 -0.2420 1.2443 13 12 3 -2.6052 0.9959 13 12 4 0.0374 -0.8262 13 12 5 3.9614 0.5235 13 12 6 1.2933 -3.3078 13 12 7 -0.0660 -0.1175 13 12 8 -2.2066 2.2779 13 12 9 -0.1083 0.3640 13 13 0 0.3394 -2.2054 13 13 1 0.9886 -0.2106 13 13 2 -2.0502 -1.6225 13 13 3 -4.7178 0.7250 13 13 4 -1.8326 -2.0774 13 13 5 -3.5876 -4.0939 13 13 6 2.3528 -0.4825 13 13 7 -1.0225 3.8736 13 14 0 -0.2400 4.0024 13 14 1 -1.2667 4.5320 13 14 2 1.5633 4.8792 13 14 3 -4.2680 0.8388 13 14 4 -0.0094 0.1512 13 14 5 0.7753 -1.8829 13 15 0 0.1106 0.0206 13 15 1 2.7448 -1.6590 14 0 0 -1.9969 -0.6889 14 0 1 -0.6914 1.3157 14 0 2 5.0013 -0.1256 14 0 3 -0.2141 -5.4244 14 0 4 -5.2532 0.0794 14 0 5 0.1181 1.8360 14 0 6 -1.5434 0.2419 14 0 7 -0.3082 3.3468 14 0 8 4.8000 0.2174 14 0 9 -0.3035 6.6942 14 0 10 3.2332 0.5649 14 0 11 -0.1690 -1.4857 14 0 12 2.3858 -0.0612 14 0 13 -0.2713 1.3255 14 1 0 -1.1683 0.3313 14 1 1 -2.2162 3.3795 14 1 2 -0.3401 1.4950 14 1 3 1.2423 -3.1849 14 1 4 -1.0717 4.1427 14 1 5 5.2988 1.4160 14 1 6 -1.7952 -5.6636 14 1 7 2.2007 0.9738 14 1 8 1.6844 -0.0193 14 1 9 -3.2335 0.1597 14 1 10 2.0077 -2.6962 14 1 11 -1.5799 -2.5820 14 1 12 -3.8605 1.0549 14 1 13 1.3495 -0.7012 14 2 0 2.3410 0.0388 14 2 1 -3.2083 0.4769 14 2 2 -1.4290 -2.2684 14 2 3 -0.8779 -3.6576 14 2 4 -2.3338 1.4917 14 2 5 2.2419 1.5993 14 2 6 1.3589 0.5895 14 2 7 0.7927 8.2330 14 2 8 -1.7730 -3.4446 14 2 9 -2.1014 -0.2145 14 2 10 1.6017 4.4725 14 2 11 -3.5088 -1.8634 14 2 12 3.7583 -1.4612 14 2 13 0.5332 0.0186 14 3 0 -2.2682 -0.0891 14 3 1 0.3530 1.3801 14 3 2 1.6589 0.6110 14 3 3 -1.8931 2.4250 14 3 4 4.3901 -4.7925 14 3 5 12.4268 -3.7721 14 3 6 -0.3833 -0.5910 14 3 7 -1.5090 -0.0122 14 3 8 -2.7594 -0.0438 14 3 9 -7.0351 2.5443 14 3 10 2.3037 -4.5445 14 3 11 0.9258 -1.6471 14 3 12 -5.0539 2.0140 14 4 0 -2.1112 0.0581 14 4 1 6.4150 -1.9243 14 4 2 -5.4798 -1.7998 14 4 3 -4.4404 -7.9776 14 4 4 -0.9047 -0.0608 14 4 5 -3.9564 -6.8477 14 4 6 -1.6925 4.0200 14 4 7 1.1146 14.5754 14 4 8 -1.7889 -1.6898 14 4 9 -0.9294 -5.6628 14 4 10 -2.0069 0.5220 14 4 11 -0.5882 -4.7137 14 4 12 3.0201 -4.3443 14 5 0 0.3748 -0.4126 14 5 1 0.7207 1.5600 14 5 2 -2.8404 -3.7966 14 5 3 -4.1709 11.4620 14 5 4 -4.5231 1.1573 14 5 5 10.7176 1.0972 14 5 6 -2.2704 -2.1669 14 5 7 -0.9473 4.1061 14 5 8 -5.9688 2.3018 14 5 9 -9.5441 -2.7882 14 5 10 -3.1159 1.1826 14 5 11 -1.2147 0.9325 14 5 12 -6.0497 -0.9565 14 6 0 -1.4427 -0.1381 14 6 1 4.1068 -1.2061 14 6 2 4.0933 6.1129 14 6 3 -1.4054 1.4746 14 6 4 3.4744 1.7760 14 6 5 -1.4458 -0.1166 14 6 6 1.3672 0.2005 14 6 7 -7.7120 10.9115 14 6 8 4.9775 0.4155 14 6 9 -2.9163 -0.3354 14 6 10 -4.6737 2.9745 14 6 11 4.1434 2.8041 14 7 0 2.7151 -0.2617 14 7 1 3.2466 -1.9866 14 7 2 1.0270 -0.5676 14 7 3 3.3161 2.1461 14 7 4 -4.1368 2.1366 14 7 5 2.7274 2.9240 14 7 6 -2.3213 -1.9451 14 7 7 -0.8095 5.5731 14 7 8 1.9075 4.3888 14 7 9 1.9065 -6.8642 14 7 10 3.8129 -0.1492 14 7 11 3.6316 -0.8214 14 8 0 1.5701 -0.1643 14 8 1 3.3413 -0.6650 14 8 2 0.6843 2.0330 14 8 3 3.3512 0.2733 14 8 4 -2.9045 4.1209 14 8 5 0.5915 3.4187 14 8 6 2.6243 -2.2279 14 8 7 -2.9958 -2.4405 14 8 8 1.2880 -5.6017 14 8 9 -5.0087 -5.6896 14 8 10 -0.5088 -3.0256 14 9 0 3.3961 -0.2016 14 9 1 -1.0972 -7.6322 14 9 2 5.9912 4.0118 14 9 3 1.8502 3.8072 14 9 4 -1.5499 -1.3045 14 9 5 1.4935 -1.0850 14 9 6 -4.7768 -2.5841 14 9 7 -5.3232 1.6607 14 9 8 -3.1638 -0.6078 14 9 9 1.4345 -0.5703 14 10 0 -0.1397 -0.1918 14 10 1 7.8279 -1.9177 14 10 2 -1.7669 2.3442 14 10 3 4.7678 -4.4380 14 10 4 -5.9964 3.3959 14 10 5 -1.7911 2.8342 14 10 6 -2.0587 0.2301 14 10 7 3.5814 -0.7336 14 10 8 -0.6478 -0.7186 14 11 0 1.2640 -0.5506 14 11 1 0.0355 -4.7442 14 11 2 1.7990 2.0448 14 11 3 0.8465 3.9337 14 11 4 0.0509 -0.7158 14 11 5 1.4670 -0.0759 14 11 6 2.1057 -1.8303 14 11 7 -2.5653 -0.9381 14 12 0 2.9502 0.1637 14 12 1 2.6680 -1.9702 14 12 2 0.6377 -1.5965 14 12 3 -0.2895 -2.4079 14 12 4 -1.4209 -2.5493 14 12 5 0.2689 -2.3640 14 13 0 -3.4315 -0.5880 14 13 1 -1.0754 -0.3669 14 13 2 -4.0867 3.1286 15 0 1 0.7063 -2.9327 15 0 2 -0.3368 0.5467 15 0 3 0.3310 2.2329 15 0 4 -4.4927 0.0146 15 0 5 -0.1580 -2.1894 15 0 6 3.3420 0.0738 15 0 7 -0.5085 -0.3344 15 0 8 -2.2166 -0.0239 15 0 9 -0.4160 0.8066 15 0 10 -3.8538 -0.4258 15 1 0 0.3600 -1.1754 15 1 1 0.8164 -3.3715 15 1 2 -2.7848 0.1454 15 1 3 2.6974 1.3147 15 1 4 -2.5471 -2.7162 15 1 5 -2.7004 2.8160 15 1 6 0.7796 1.8703 15 1 7 2.4285 -1.6385 15 1 8 -0.7111 4.0768 15 1 9 -2.9859 1.0030 15 1 10 -4.0626 0.9295 15 2 0 -0.4370 0.5273 15 2 1 -4.5551 1.9017 15 2 2 -1.6385 0.4909 15 2 3 1.4861 0.5512 15 2 4 4.6298 -2.6008 15 2 5 -1.3276 3.8929 15 2 6 4.2160 -1.8525 15 2 7 -0.5271 1.6276 15 2 8 -2.0161 1.4258 15 2 9 1.2269 -0.5500 15 2 10 0.2646 1.5346 15 3 0 -0.1408 4.2593 15 3 1 -0.9844 0.7978 15 3 2 1.9102 -4.1117 15 3 3 -1.0823 -4.6058 15 3 4 -1.6212 -3.6594 15 3 5 3.6429 0.7649 15 3 6 1.6044 4.1759 15 3 7 -8.0154 -0.1385 15 3 8 3.0698 1.4990 15 3 9 0.9579 -1.3306 15 3 10 -0.8243 -2.3860 15 4 0 0.4302 -1.8672 15 4 1 -0.1881 3.1010 15 4 2 -1.5554 3.3939 15 4 3 -5.1244 -7.9401 15 4 4 3.4880 1.0968 15 4 5 3.9895 6.0509 15 4 6 6.1870 -0.2150 15 4 7 -3.0612 0.1978 15 4 8 -3.5158 -2.7777 15 4 9 -0.9818 -6.5360 15 4 10 -2.6881 0.6582 15 5 0 0.1408 -3.0117 15 5 1 -0.3364 6.9027 15 5 2 0.1340 -1.4878 15 5 3 -0.5487 -3.8381 15 5 4 -2.9487 -2.7861 15 5 5 6.7794 -1.1565 15 5 6 -2.3587 0.2206 15 5 7 -8.8045 -3.1893 15 5 8 -3.2138 5.7296 15 5 9 0.4395 -0.4403 15 6 0 0.2004 -0.9033 15 6 1 -1.0006 3.6653 15 6 2 3.5485 2.0987 15 6 3 -7.4832 -2.4776 15 6 4 -1.7051 -0.8452 15 6 5 -4.0442 3.2485 15 6 6 2.9342 2.5071 15 6 7 -4.7633 1.7882 15 6 8 -3.4585 -0.1323 15 6 9 5.0168 0.6361 15 7 0 0.5815 0.0490 15 7 1 1.0599 2.5883 15 7 2 1.1028 3.2727 15 7 3 -2.7548 1.3003 15 7 4 -1.6292 4.2821 15 7 5 -0.7228 1.0258 15 7 6 0.3418 3.5551 15 7 7 0.3825 -7.0231 15 7 8 -3.3893 1.7897 15 8 0 0.0921 -3.7009 15 8 1 4.8336 2.3118 15 8 2 -0.6839 3.2185 15 8 3 0.8698 1.6242 15 8 4 1.1993 1.9719 15 8 5 -1.2238 -0.3492 15 8 6 -1.5365 0.3401 15 8 7 -3.1772 -2.4068 15 9 0 0.2985 0.4267 15 9 1 0.2586 3.6232 15 9 2 4.7621 -2.4176 15 9 3 -0.6438 4.5290 15 9 4 -2.7219 -2.6506 15 9 5 -3.6048 1.8623 15 9 6 1.3172 0.9025 15 10 0 0.5949 -4.3142 15 10 1 4.6719 1.6015 15 10 2 -1.8038 3.1822 15 10 3 -2.0166 0.6134 15 10 4 1.7247 2.1167 16 0 0 5.4780 -0.4341 16 0 1 0.9033 -0.0493 16 0 2 2.1362 0.0356 16 0 3 -0.5855 2.9205 16 0 4 0.9985 -0.4224 16 0 5 -0.6450 -1.1697 16 0 6 2.8435 -0.5479 16 0 7 -0.1263 6.2044 16 1 0 -2.6208 -0.4532 16 1 1 0.8199 -2.7680 16 1 2 -0.2539 0.8610 16 1 3 -1.1498 -0.8900 16 1 4 1.6637 -0.7782 16 1 5 1.4835 -5.0192 16 1 6 0.4997 -1.2625 16 1 7 -2.0842 -0.1030 16 2 0 -1.8337 -0.7559 16 2 1 1.3420 1.1597 16 2 2 -0.2905 -2.4630 16 2 3 -1.3524 -1.6453 16 2 4 -0.7755 -2.2062 16 2 5 -1.5407 0.7921 16 2 6 -2.2473 1.2423 16 2 7 1.8515 0.7342 16 3 0 0.1813 0.0604 16 3 1 -5.2746 -0.9591 16 3 2 -1.6337 -0.9630 16 3 3 2.8248 0.4942 16 3 4 2.2763 1.8333 16 3 5 -0.5967 1.0267 16 3 6 0.4858 4.4984 16 4 0 -0.7239 -0.3176 16 4 1 -2.4473 -0.6201 16 4 2 -0.8235 1.2747 16 4 3 4.1028 -5.2203 16 4 4 4.2698 -2.5335 16 4 5 -0.1746 3.5832 16 4 6 1.3933 1.2422 16 5 0 1.8782 0.2550 16 5 1 -4.0348 0.0449 16 5 2 -4.4862 0.5085 16 5 3 5.3004 -3.2094 16 5 4 -0.5059 -4.0067 16 5 5 -0.6839 0.5341 16 6 0 2.2211 0.8971 16 6 1 -2.2390 -0.1082 16 6 2 -2.8865 1.2052 16 6 3 1.1777 -1.3841 16 6 4 -1.6414 -2.5703 16 7 0 2.2434 -0.0281 16 7 1 -1.9015 -0.3028 16 7 2 -2.1352 2.1424 0 0 0 0.0 0.0 ; _shelx_fab_checksum 20607 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt1 0.59581(3) 0.81059(2) 0.39453(2) 0.03826(12) Uani d 1 . . Sb Sb1 0.93404(8) 0.72396(6) 0.19367(6) 0.0750(3) Uani d 1 . . S S1 0.7429(3) 0.86583(17) 0.45127(17) 0.0529(9) Uani d 1 . . P P1 0.5905(3) 0.89654(15) 0.30950(15) 0.0400(6) Uani d 1 . . P P2 0.7778(2) 0.95134(16) 0.38666(18) 0.0438(7) Uani d 1 . . F F1 0.8943(9) 0.8191(6) 0.1766(6) 0.132(4) Uani d 1 . . F F2 0.8599(18) 0.7329(10) 0.2764(10) 0.273(11) Uani d 1 A 1 F F3 1.0469(11) 0.7597(6) 0.2409(10) 0.203(8) Uani d 1 B 1 F F4 1.0054(17) 0.7206(12) 0.1104(8) 0.271(11) Uani d 1 C 1 F F5 0.8274(13) 0.6934(8) 0.1385(13) 0.290(12) Uani d 1 D 1 F F6 0.9791(10) 0.6290(6) 0.2162(7) 0.153(5) Uani d 1 . . N N1 0.5991(8) 0.7236(5) 0.4736(5) 0.045(2) Uani d 1 . . C C1 0.7224(9) 0.9338(6) 0.3011(7) 0.050(3) Uani d 1 . . H H1A 0.765505 0.898814 0.274476 0.060 Uiso calc 1 . . H H1B 0.720133 0.979179 0.272758 0.060 Uiso calc 1 . . C C2 0.5628(9) 0.8720(6) 0.2146(6) 0.044(3) Uani d 1 . . C C3 0.4790(10) 0.9053(7) 0.1784(7) 0.055(4) Uani d 1 . . H H3 0.434523 0.938943 0.201076 0.067 Uiso calc 1 . . C C4 0.4678(12) 0.8821(9) 0.1012(9) 0.081(5) Uani d 1 . . H H4 0.413555 0.901671 0.073368 0.098 Uiso calc 1 . . C C5 0.5316(15) 0.8347(8) 0.0698(9) 0.078(5) Uani d 1 . . H H5 0.522268 0.822652 0.020303 0.093 Uiso calc 1 . . C C6 0.6088(13) 0.8036(7) 0.1073(8) 0.079(4) Uani d 1 . . H H6 0.653334 0.770580 0.083825 0.095 Uiso calc 1 . . C C7 0.6237(11) 0.8204(7) 0.1823(7) 0.062(4) Uani d 1 . . H H7 0.674823 0.796223 0.209516 0.074 Uiso calc 1 . . C C8 0.5114(10) 0.9761(6) 0.3328(6) 0.047(3) Uani d 1 . . C C9 0.4407(9) 0.9700(7) 0.3885(7) 0.049(3) Uani d 1 . . H H9 0.433284 0.925849 0.414257 0.059 Uiso calc 1 . . C C10 0.3823(10) 1.0286(9) 0.4054(9) 0.076(4) Uani d 1 . . H H10 0.334680 1.023548 0.443814 0.091 Uiso calc 1 . . C C11 0.3868(14) 1.0926(9) 0.3721(9) 0.078(5) Uani d 1 . . H H11 0.344101 1.131814 0.385575 0.093 Uiso calc 1 . . C C12 0.4599(15) 1.0987(8) 0.3148(11) 0.097(6) Uani d 1 . . H H12 0.467862 1.143798 0.290879 0.116 Uiso calc 1 . . C C13 0.5187(12) 1.0412(7) 0.2936(8) 0.073(4) Uani d 1 . . H H13 0.563300 1.045192 0.253287 0.087 Uiso calc 1 . . C C14 0.9159(9) 0.9596(6) 0.3767(5) 0.041(3) Uani d 1 . . C C15 0.9640(11) 0.9112(7) 0.3338(8) 0.063(4) Uani d 1 . . H H15 0.925846 0.876180 0.307698 0.075 Uiso calc 1 . . C C16 1.0743(12) 0.9131(8) 0.3279(8) 0.074(4) Uani d 1 . . H H16 1.108552 0.878960 0.298151 0.089 Uiso calc 1 . . C C17 1.1290(11) 0.9640(8) 0.3652(7) 0.059(4) Uani d 1 . . H H17 1.201150 0.965587 0.361298 0.071 Uiso calc 1 . . C C18 1.0792(12) 1.0117(8) 0.4074(9) 0.082(5) Uani d 1 . . H H18 1.117405 1.047096 0.432908 0.099 Uiso calc 1 . . C C19 0.9711(11) 1.0106(7) 0.4151(7) 0.063(4) Uani d 1 . . H H19 0.937614 1.044199 0.445952 0.076 Uiso calc 1 . . C C20 0.7304(10) 1.0379(6) 0.4188(6) 0.048(3) Uani d 1 . . C C21 0.6619(11) 1.0422(7) 0.4756(8) 0.064(4) Uani d 1 . . H H21 0.639641 0.999318 0.499138 0.077 Uiso calc 1 . . C C22 0.6249(13) 1.1105(10) 0.4988(9) 0.085(5) Uani d 1 . . H H22 0.580209 1.113329 0.539156 0.102 Uiso calc 1 . . C C23 0.6523(15) 1.1707(10) 0.4643(11) 0.098(6) Uani d 1 . . H H23 0.626523 1.216004 0.480055 0.118 Uiso calc 1 . . C C24 0.7212(15) 1.1677(8) 0.4031(10) 0.097(6) Uani d 1 . . H H24 0.738671 1.210187 0.376964 0.116 Uiso calc 1 . . C C25 0.7599(13) 1.1021(7) 0.3842(8) 0.077(5) Uani d 1 . . H H25 0.808625 1.099679 0.346259 0.092 Uiso calc 1 . . C C26 0.4715(9) 0.7545(6) 0.3617(6) 0.037(3) Uani d 1 . . C C27 0.3846(9) 0.7792(6) 0.3210(6) 0.045(3) Uani d 1 . . H H27 0.385130 0.827201 0.302623 0.054 Uiso calc 1 . . C C28 0.2999(9) 0.7359(7) 0.3074(6) 0.048(3) Uani d 1 . . H H28 0.243869 0.755048 0.280955 0.057 Uiso calc 1 . . C C29 0.2965(8) 0.6642(6) 0.3323(6) 0.038(3) Uani d 1 . . C C30 0.2109(9) 0.6178(8) 0.3199(7) 0.053(3) Uani d 1 . . H H30 0.152864 0.637093 0.296067 0.064 Uiso calc 1 . . C C31 0.2090(11) 0.5498(8) 0.3400(7) 0.063(4) Uani d 1 . . H H31 0.152397 0.520315 0.327494 0.075 Uiso calc 1 . . C C32 0.2922(11) 0.5195(7) 0.3811(7) 0.061(4) Uani d 1 . . H H32 0.289053 0.470850 0.397230 0.073 Uiso calc 1 . . C C33 0.3775(9) 0.5620(6) 0.3970(7) 0.048(3) Uani d 1 . . H H33 0.432524 0.541847 0.423682 0.058 Uiso calc 1 . . C C34 0.3825(8) 0.6362(6) 0.3731(6) 0.042(3) Uani d 1 . . C C35 0.4653(7) 0.6825(6) 0.3880(6) 0.036(2) Uani d 1 . . C C36 0.5552(10) 0.6573(6) 0.4345(7) 0.052(3) Uani d 1 . . H H36 0.531036 0.621134 0.470903 0.062 Uiso calc 1 . . C C37 0.6379(10) 0.6231(7) 0.3866(8) 0.074(4) Uani d 1 . . H H37A 0.671192 0.660895 0.357885 0.111 Uiso calc 1 . . H H37B 0.606582 0.587570 0.354142 0.111 Uiso calc 1 . . H H37C 0.688625 0.599083 0.417229 0.111 Uiso calc 1 . . C C38 0.6992(10) 0.7078(7) 0.5056(7) 0.067(4) Uani d 1 . . H H38A 0.746735 0.693064 0.467366 0.101 Uiso calc 1 . . H H38B 0.692324 0.668579 0.540925 0.101 Uiso calc 1 . . H H38C 0.725372 0.751137 0.529769 0.101 Uiso calc 1 . . C C39 0.5276(11) 0.7450(8) 0.5342(7) 0.066(4) Uani d 1 . . H H39A 0.543740 0.794171 0.550291 0.098 Uiso calc 1 . . H H39B 0.535577 0.711354 0.574741 0.098 Uiso calc 1 . . H H39C 0.457021 0.743354 0.516699 0.098 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.0424(2) 0.0396(2) 0.0328(2) -0.0039(2) -0.0053(2) 0.0064(2) Sb1 0.0658(7) 0.0821(7) 0.0772(7) 0.0113(5) -0.0107(5) -0.0266(6) S1 0.065(2) 0.0526(19) 0.0413(19) -0.0188(17) -0.0173(15) 0.0129(14) P1 0.0468(16) 0.0404(15) 0.0328(15) -0.0023(15) -0.0080(15) 0.0057(12) P2 0.0533(18) 0.0438(17) 0.0345(18) -0.0096(14) -0.0055(15) 0.0038(14) F1 0.166(11) 0.099(7) 0.131(8) 0.027(9) -0.053(8) -0.002(6) F2 0.38(3) 0.217(17) 0.221(18) 0.049(18) 0.189(19) 0.015(14) F3 0.176(13) 0.102(9) 0.33(2) 0.035(9) -0.156(14) -0.065(10) F4 0.37(3) 0.32(2) 0.127(12) 0.14(2) 0.085(15) -0.042(14) F5 0.183(14) 0.132(12) 0.55(3) 0.026(11) -0.209(19) -0.113(17) F6 0.174(12) 0.081(7) 0.205(13) 0.009(8) -0.064(10) -0.029(8) N1 0.051(6) 0.047(5) 0.036(5) -0.017(5) -0.003(5) 0.003(4) C1 0.055(8) 0.034(7) 0.061(8) -0.001(6) -0.002(7) 0.007(6) C2 0.059(8) 0.043(7) 0.030(6) -0.016(6) 0.009(5) 0.000(5) C3 0.065(9) 0.056(8) 0.046(8) -0.001(7) -0.034(7) 0.010(6) C4 0.086(11) 0.098(12) 0.060(10) -0.029(10) -0.026(9) 0.046(10) C5 0.107(14) 0.069(11) 0.058(10) -0.006(10) -0.014(10) -0.011(8) C6 0.105(12) 0.057(9) 0.075(10) -0.018(9) 0.018(11) -0.011(9) C7 0.092(11) 0.051(8) 0.043(7) 0.001(8) -0.001(7) -0.007(6) C8 0.057(8) 0.041(7) 0.042(8) 0.006(6) 0.007(6) 0.005(5) C9 0.044(6) 0.060(8) 0.044(7) 0.004(6) -0.016(6) -0.004(6) C10 0.048(9) 0.094(12) 0.086(12) 0.013(8) 0.000(8) -0.023(10) C11 0.079(12) 0.074(11) 0.080(13) 0.030(10) -0.011(9) -0.004(9) C12 0.132(16) 0.039(8) 0.120(15) 0.028(10) -0.037(14) 0.003(9) C13 0.083(11) 0.055(9) 0.081(11) -0.003(8) -0.037(9) 0.008(8) C14 0.046(7) 0.044(6) 0.034(6) -0.012(6) -0.012(5) 0.009(5) C15 0.063(9) 0.041(8) 0.085(11) -0.007(7) -0.016(8) 0.005(7) C16 0.061(10) 0.079(11) 0.082(11) -0.003(8) 0.002(8) 0.002(8) C17 0.050(8) 0.075(10) 0.053(9) -0.010(7) -0.002(6) -0.002(7) C18 0.079(11) 0.083(11) 0.084(12) -0.041(10) -0.004(10) 0.004(9) C19 0.076(10) 0.071(9) 0.043(9) -0.035(8) 0.002(7) 0.000(6) C20 0.062(8) 0.050(8) 0.033(7) 0.004(6) -0.006(6) 0.003(5) C21 0.066(10) 0.057(9) 0.070(10) -0.004(7) -0.016(8) -0.003(7) C22 0.080(12) 0.099(13) 0.076(12) 0.012(11) -0.009(9) -0.041(10) C23 0.104(15) 0.074(14) 0.117(17) 0.031(11) -0.017(12) -0.027(11) C24 0.135(16) 0.063(11) 0.093(13) 0.022(10) -0.027(13) -0.011(9) C25 0.122(13) 0.048(8) 0.060(10) 0.009(9) 0.003(9) 0.000(7) C26 0.051(7) 0.036(6) 0.025(6) -0.003(5) 0.006(5) -0.003(4) C27 0.051(8) 0.055(7) 0.030(6) 0.004(6) -0.005(5) 0.012(5) C28 0.043(7) 0.065(9) 0.035(7) 0.004(6) -0.004(6) -0.008(6) C29 0.034(6) 0.048(7) 0.033(7) 0.000(5) 0.006(5) -0.005(5) C30 0.037(7) 0.076(10) 0.047(8) -0.019(7) 0.000(6) -0.019(7) C31 0.057(9) 0.064(10) 0.067(10) -0.026(8) 0.018(7) -0.032(7) C32 0.076(10) 0.041(7) 0.064(10) -0.018(7) 0.029(8) -0.017(6) C33 0.058(8) 0.031(6) 0.054(7) -0.002(5) 0.010(7) -0.005(6) C34 0.029(6) 0.053(7) 0.043(7) 0.000(5) 0.011(5) -0.011(5) C35 0.035(5) 0.044(6) 0.029(5) 0.003(5) -0.004(5) 0.002(6) C36 0.054(8) 0.047(7) 0.055(8) -0.001(6) -0.018(6) 0.008(6) C37 0.058(8) 0.070(9) 0.094(12) 0.016(7) -0.013(9) -0.040(9) C38 0.075(10) 0.070(10) 0.057(9) -0.012(8) -0.035(7) 0.026(7) C39 0.076(10) 0.076(10) 0.045(9) -0.007(8) 0.001(7) 0.006(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7030 8.3900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5870 1.5460 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P1 Pt1 S1 . . 91.66(11) ? N1 Pt1 S1 . . 90.3(3) ? N1 Pt1 P1 . . 177.5(2) ? C26 Pt1 S1 . . 170.7(3) ? C26 Pt1 P1 . . 97.4(3) ? C26 Pt1 N1 . . 80.7(4) ? F1 Sb1 F6 . . 176.4(5) ? F2 Sb1 F1 . . 84.7(7) ? F2 Sb1 F3 . . 89.9(10) ? F2 Sb1 F5 . . 95.1(11) ? F2 Sb1 F6 . . 93.7(7) ? F3 Sb1 F1 . . 88.1(5) ? F3 Sb1 F6 . . 88.7(5) ? F4 Sb1 F1 . . 91.9(8) ? F4 Sb1 F2 . . 176.6(9) ? F4 Sb1 F3 . . 90.0(10) ? F4 Sb1 F5 . . 84.8(10) ? F4 Sb1 F6 . . 89.7(8) ? F5 Sb1 F1 . . 89.1(6) ? F5 Sb1 F3 . . 174.0(10) ? F5 Sb1 F6 . . 94.3(6) ? P2 S1 Pt1 . . 104.66(15) ? C1 P1 Pt1 . . 107.0(4) ? C2 P1 Pt1 . . 119.9(4) ? C2 P1 C1 . . 101.2(5) ? C2 P1 C8 . . 107.8(6) ? C8 P1 Pt1 . . 114.8(4) ? C8 P1 C1 . . 104.2(6) ? C1 P2 S1 . . 106.8(4) ? C1 P2 C14 . . 109.4(6) ? C1 P2 C20 . . 108.3(6) ? C14 P2 S1 . . 110.3(4) ? C20 P2 S1 . . 114.6(4) ? C20 P2 C14 . . 107.4(6) ? C36 N1 Pt1 . . 105.5(6) ? C38 N1 Pt1 . . 115.8(7) ? C38 N1 C36 . . 111.4(10) ? C38 N1 C39 . . 107.9(9) ? C39 N1 Pt1 . . 106.9(7) ? C39 N1 C36 . . 108.9(10) ? P1 C1 H1A . . 109.2 ? P1 C1 H1B . . 109.2 ? P2 C1 P1 . . 112.0(7) ? P2 C1 H1A . . 109.2 ? P2 C1 H1B . . 109.2 ? H1A C1 H1B . . 107.9 ? C3 C2 P1 . . 119.4(10) ? C7 C2 P1 . . 117.8(10) ? C7 C2 C3 . . 122.8(11) ? C2 C3 H3 . . 123.3 ? C2 C3 C4 . . 113.5(13) ? C4 C3 H3 . . 123.3 ? C3 C4 H4 . . 118.7 ? C5 C4 C3 . . 122.5(14) ? C5 C4 H4 . . 118.7 ? C4 C5 H5 . . 119.3 ? C4 C5 C6 . . 121.4(16) ? C6 C5 H5 . . 119.3 ? C5 C6 H6 . . 119.9 ? C5 C6 C7 . . 120.3(15) ? C7 C6 H6 . . 119.9 ? C2 C7 C6 . . 119.3(13) ? C2 C7 H7 . . 120.4 ? C6 C7 H7 . . 120.4 ? C9 C8 P1 . . 118.8(9) ? C9 C8 C13 . . 119.7(12) ? C13 C8 P1 . . 121.5(11) ? C8 C9 H9 . . 120.7 ? C10 C9 C8 . . 118.7(13) ? C10 C9 H9 . . 120.7 ? C9 C10 H10 . . 117.5 ? C11 C10 C9 . . 125.0(16) ? C11 C10 H10 . . 117.5 ? C10 C11 H11 . . 121.9 ? C10 C11 C12 . . 116.1(15) ? C12 C11 H11 . . 121.9 ? C11 C12 H12 . . 119.1 ? C13 C12 C11 . . 121.8(16) ? C13 C12 H12 . . 119.1 ? C8 C13 H13 . . 120.7 ? C12 C13 C8 . . 118.5(16) ? C12 C13 H13 . . 120.7 ? C15 C14 P2 . . 117.8(9) ? C15 C14 C19 . . 120.5(12) ? C19 C14 P2 . . 121.5(10) ? C14 C15 H15 . . 120.2 ? C14 C15 C16 . . 119.6(13) ? C16 C15 H15 . . 120.2 ? C15 C16 H16 . . 120.0 ? C17 C16 C15 . . 120.0(15) ? C17 C16 H16 . . 120.0 ? C16 C17 H17 . . 120.4 ? C18 C17 C16 . . 119.2(14) ? C18 C17 H17 . . 120.4 ? C17 C18 H18 . . 119.0 ? C17 C18 C19 . . 122.1(14) ? C19 C18 H18 . . 119.0 ? C14 C19 C18 . . 118.5(14) ? C14 C19 H19 . . 120.7 ? C18 C19 H19 . . 120.7 ? C21 C20 P2 . . 121.4(10) ? C21 C20 C25 . . 118.4(12) ? C25 C20 P2 . . 120.1(10) ? C20 C21 H21 . . 119.9 ? C20 C21 C22 . . 120.1(14) ? C22 C21 H21 . . 119.9 ? C21 C22 H22 . . 119.8 ? C23 C22 C21 . . 120.5(17) ? C23 C22 H22 . . 119.8 ? C22 C23 H23 . . 119.6 ? C22 C23 C24 . . 120.7(16) ? C24 C23 H23 . . 119.6 ? C23 C24 H24 . . 121.1 ? C25 C24 C23 . . 117.8(16) ? C25 C24 H24 . . 121.1 ? C20 C25 H25 . . 118.8 ? C24 C25 C20 . . 122.3(16) ? C24 C25 H25 . . 118.8 ? C27 C26 Pt1 . . 129.1(8) ? C35 C26 Pt1 . . 115.1(8) ? C35 C26 C27 . . 115.5(10) ? C26 C27 H27 . . 118.5 ? C28 C27 C26 . . 122.9(11) ? C28 C27 H27 . . 118.5 ? C27 C28 H28 . . 119.7 ? C27 C28 C29 . . 120.6(11) ? C29 C28 H28 . . 119.7 ? C28 C29 C30 . . 122.6(11) ? C28 C29 C34 . . 118.9(10) ? C30 C29 C34 . . 118.5(11) ? C29 C30 H30 . . 118.5 ? C31 C30 C29 . . 123.1(13) ? C31 C30 H30 . . 118.5 ? C30 C31 H31 . . 119.8 ? C30 C31 C32 . . 120.4(12) ? C32 C31 H31 . . 119.8 ? C31 C32 H32 . . 120.0 ? C33 C32 C31 . . 119.9(12) ? C33 C32 H32 . . 120.0 ? C32 C33 H33 . . 119.8 ? C32 C33 C34 . . 120.4(12) ? C34 C33 H33 . . 119.8 ? C33 C34 C29 . . 117.6(10) ? C35 C34 C29 . . 118.9(10) ? C35 C34 C33 . . 123.5(10) ? C26 C35 C36 . . 115.7(9) ? C34 C35 C26 . . 123.2(10) ? C34 C35 C36 . . 121.2(10) ? N1 C36 H36 . . 109.7 ? C35 C36 N1 . . 108.0(9) ? C35 C36 H36 . . 109.7 ? C35 C36 C37 . . 110.3(10) ? C37 C36 N1 . . 109.6(10) ? C37 C36 H36 . . 109.7 ? C36 C37 H37A . . 109.5 ? C36 C37 H37B . . 109.5 ? C36 C37 H37C . . 109.5 ? H37A C37 H37B . . 109.5 ? H37A C37 H37C . . 109.5 ? H37B C37 H37C . . 109.5 ? N1 C38 H38A . . 109.5 ? N1 C38 H38B . . 109.5 ? N1 C38 H38C . . 109.5 ? H38A C38 H38B . . 109.5 ? H38A C38 H38C . . 109.5 ? H38B C38 H38C . . 109.5 ? N1 C39 H39A . . 109.5 ? N1 C39 H39B . . 109.5 ? N1 C39 H39C . . 109.5 ? H39A C39 H39B . . 109.5 ? H39A C39 H39C . . 109.5 ? H39B C39 H39C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 S1 . 2.397(3) ? Pt1 P1 . 2.213(3) ? Pt1 N1 . 2.151(8) ? Pt1 C26 . 2.004(11) ? Sb1 F1 . 1.843(10) ? Sb1 F2 . 1.800(14) ? Sb1 F3 . 1.822(11) ? Sb1 F4 . 1.784(15) ? Sb1 F5 . 1.802(13) ? Sb1 F6 . 1.880(11) ? S1 P2 . 2.013(4) ? P1 C1 . 1.848(12) ? P1 C2 . 1.829(11) ? P1 C8 . 1.832(12) ? P2 C1 . 1.752(12) ? P2 C14 . 1.807(12) ? P2 C20 . 1.798(12) ? N1 C36 . 1.519(14) ? N1 C38 . 1.454(15) ? N1 C39 . 1.498(15) ? C1 H1A . 0.9800 ? C1 H1B . 0.9800 ? C2 C3 . 1.412(16) ? C2 C7 . 1.366(16) ? C3 H3 . 0.9400 ? C3 C4 . 1.481(19) ? C4 H4 . 0.9400 ? C4 C5 . 1.33(2) ? C5 H5 . 0.9400 ? C5 C6 . 1.34(2) ? C6 H6 . 0.9400 ? C6 C7 . 1.418(17) ? C7 H7 . 0.9400 ? C8 C9 . 1.375(16) ? C8 C13 . 1.395(17) ? C9 H9 . 0.9400 ? C9 C10 . 1.351(17) ? C10 H10 . 0.9400 ? C10 C11 . 1.32(2) ? C11 H11 . 0.9400 ? C11 C12 . 1.42(2) ? C12 H12 . 0.9400 ? C12 C13 . 1.36(2) ? C13 H13 . 0.9400 ? C14 C15 . 1.338(16) ? C14 C19 . 1.371(15) ? C15 H15 . 0.9400 ? C15 C16 . 1.435(19) ? C16 H16 . 0.9400 ? C16 C17 . 1.355(18) ? C17 H17 . 0.9400 ? C17 C18 . 1.333(19) ? C18 H18 . 0.9400 ? C18 C19 . 1.410(19) ? C19 H19 . 0.9400 ? C20 C21 . 1.369(18) ? C20 C25 . 1.389(17) ? C21 H21 . 0.9400 ? C21 C22 . 1.406(19) ? C22 H22 . 0.9400 ? C22 C23 . 1.32(2) ? C23 H23 . 0.9400 ? C23 C24 . 1.43(2) ? C24 H24 . 0.9400 ? C24 C25 . 1.347(19) ? C25 H25 . 0.9400 ? C26 C27 . 1.425(15) ? C26 C35 . 1.405(14) ? C27 H27 . 0.9400 ? C27 C28 . 1.379(16) ? C28 H28 . 0.9400 ? C28 C29 . 1.390(15) ? C29 C30 . 1.417(15) ? C29 C34 . 1.437(15) ? C30 H30 . 0.9400 ? C30 C31 . 1.297(17) ? C31 H31 . 0.9400 ? C31 C32 . 1.427(19) ? C32 H32 . 0.9400 ? C32 C33 . 1.383(16) ? C33 H33 . 0.9400 ? C33 C34 . 1.430(15) ? C34 C35 . 1.395(14) ? C35 C36 . 1.516(14) ? C36 H36 . 0.9900 ? C36 C37 . 1.519(17) ? C37 H37A . 0.9700 ? C37 H37B . 0.9700 ? C37 H37C . 0.9700 ? C38 H38A . 0.9700 ? C38 H38B . 0.9700 ? C38 H38C . 0.9700 ? C39 H39A . 0.9700 ? C39 H39B . 0.9700 ? C39 H39C . 0.9700 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Pt1 P1 C1 P2 . . . . -45.8(7) ? Pt1 P1 C2 C3 . . . . 123.4(8) ? Pt1 P1 C2 C7 . . . . -55.1(10) ? Pt1 P1 C8 C9 . . . . -17.4(11) ? Pt1 P1 C8 C13 . . . . 165.1(9) ? Pt1 N1 C36 C35 . . . . -40.2(11) ? Pt1 N1 C36 C37 . . . . 80.0(10) ? Pt1 C26 C27 C28 . . . . -174.3(8) ? Pt1 C26 C35 C34 . . . . 177.7(8) ? Pt1 C26 C35 C36 . . . . -2.4(13) ? S1 P2 C1 P1 . . . . 42.8(7) ? S1 P2 C14 C15 . . . . 74.0(10) ? S1 P2 C14 C19 . . . . -101.9(10) ? S1 P2 C20 C21 . . . . -10.5(12) ? S1 P2 C20 C25 . . . . 172.1(10) ? P1 C2 C3 C4 . . . . 178.1(8) ? P1 C2 C7 C6 . . . . -175.8(9) ? P1 C8 C9 C10 . . . . -179.8(10) ? P1 C8 C13 C12 . . . . -178.3(12) ? P2 C14 C15 C16 . . . . -176.2(10) ? P2 C14 C19 C18 . . . . 176.9(10) ? P2 C20 C21 C22 . . . . -178.9(11) ? P2 C20 C25 C24 . . . . 175.4(13) ? C1 P1 C2 C3 . . . . -119.4(10) ? C1 P1 C2 C7 . . . . 62.1(10) ? C1 P1 C8 C9 . . . . -134.0(10) ? C1 P1 C8 C13 . . . . 48.4(12) ? C1 P2 C14 C15 . . . . -43.2(11) ? C1 P2 C14 C19 . . . . 140.9(10) ? C1 P2 C20 C21 . . . . 108.5(11) ? C1 P2 C20 C25 . . . . -68.9(12) ? C2 P1 C1 P2 . . . . -172.0(6) ? C2 P1 C8 C9 . . . . 119.0(10) ? C2 P1 C8 C13 . . . . -58.5(12) ? C2 C3 C4 C5 . . . . -0.3(19) ? C3 C2 C7 C6 . . . . 5.8(19) ? C3 C4 C5 C6 . . . . 2(2) ? C4 C5 C6 C7 . . . . 1(2) ? C5 C6 C7 C2 . . . . -4(2) ? C7 C2 C3 C4 . . . . -3.5(17) ? C8 P1 C1 P2 . . . . 76.2(7) ? C8 P1 C2 C3 . . . . -10.4(10) ? C8 P1 C2 C7 . . . . 171.1(9) ? C8 C9 C10 C11 . . . . 0(2) ? C9 C8 C13 C12 . . . . 4(2) ? C9 C10 C11 C12 . . . . 0(2) ? C10 C11 C12 C13 . . . . 3(2) ? C11 C12 C13 C8 . . . . -4(2) ? C13 C8 C9 C10 . . . . -2.3(19) ? C14 P2 C1 P1 . . . . 162.2(6) ? C14 P2 C20 C21 . . . . -133.4(11) ? C14 P2 C20 C25 . . . . 49.2(12) ? C14 C15 C16 C17 . . . . 0(2) ? C15 C14 C19 C18 . . . . 1.1(19) ? C15 C16 C17 C18 . . . . 0(2) ? C16 C17 C18 C19 . . . . 0(2) ? C17 C18 C19 C14 . . . . -1(2) ? C19 C14 C15 C16 . . . . -0.3(19) ? C20 P2 C1 P1 . . . . -81.1(7) ? C20 P2 C14 C15 . . . . -160.5(9) ? C20 P2 C14 C19 . . . . 23.6(11) ? C20 C21 C22 C23 . . . . 3(2) ? C21 C20 C25 C24 . . . . -2(2) ? C21 C22 C23 C24 . . . . -1(3) ? C22 C23 C24 C25 . . . . -3(3) ? C23 C24 C25 C20 . . . . 4(3) ? C25 C20 C21 C22 . . . . -1(2) ? C26 C27 C28 C29 . . . . -1.2(17) ? C26 C35 C36 N1 . . . . 29.9(14) ? C26 C35 C36 C37 . . . . -89.8(12) ? C27 C26 C35 C34 . . . . 2.9(15) ? C27 C26 C35 C36 . . . . -177.2(10) ? C27 C28 C29 C30 . . . . 179.7(11) ? C27 C28 C29 C34 . . . . 0.5(16) ? C28 C29 C30 C31 . . . . 176.7(12) ? C28 C29 C34 C33 . . . . -179.0(10) ? C28 C29 C34 C35 . . . . 1.8(15) ? C29 C30 C31 C32 . . . . 4.5(19) ? C29 C34 C35 C26 . . . . -3.7(15) ? C29 C34 C35 C36 . . . . 176.4(10) ? C30 C29 C34 C33 . . . . 1.7(15) ? C30 C29 C34 C35 . . . . -177.4(9) ? C30 C31 C32 C33 . . . . -2.7(19) ? C31 C32 C33 C34 . . . . 0.5(18) ? C32 C33 C34 C29 . . . . -0.1(16) ? C32 C33 C34 C35 . . . . 179.0(11) ? C33 C34 C35 C26 . . . . 177.2(10) ? C33 C34 C35 C36 . . . . -2.7(16) ? C34 C29 C30 C31 . . . . -4.1(17) ? C34 C35 C36 N1 . . . . -150.2(10) ? C34 C35 C36 C37 . . . . 90.1(13) ? C35 C26 C27 C28 . . . . -0.5(16) ? C38 N1 C36 C35 . . . . -166.7(9) ? C38 N1 C36 C37 . . . . -46.6(13) ? C39 N1 C36 C35 . . . . 74.3(11) ? C39 N1 C36 C37 . . . . -165.5(10) ? _cod_database_fobs_code 2022847