# Electronic Supplementary Material (ESI) for Catalysis Science & Technology # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Cat.Sci.Tech. _journal_coden_cambridge 1486 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email 'paul.pringle@bristol.ac.uk ' _publ_contact_author_name 'Paul G. Pringle' _publ_author_name P.G.Pringle data_1b _database_code_depnum_ccdc_archive 'CCDC 847221' #TrackingRef '- all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C31 H43 Cl P2 Pt' _chemical_formula_sum 'C31 H43 Cl P2 Pt' _chemical_formula_weight 708.13 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.8369(5) _cell_length_b 12.7997(4) _cell_length_c 16.9040(6) _cell_angle_alpha 90.00 _cell_angle_beta 103.561(5) _cell_angle_gamma 90.00 _cell_volume 2910.37(17) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 33421 _cell_measurement_theta_min 2.1646 _cell_measurement_theta_max 29.9991 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.616 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1416 _exptl_absorpt_coefficient_mu 5.041 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.85271 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diff - Gemini' _diffrn_measurement_method w/scans _diffrn_detector_area_resol_mean 10.4752 _diffrn_reflns_number 69480 _diffrn_reflns_av_R_equivalents 0.0376 _diffrn_reflns_av_sigmaI/netI 0.0362 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 30.08 _reflns_number_total 8173 _reflns_number_gt 6481 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Ox Diff Ltd. V 1.171.32.5' _computing_cell_refinement 'CrysAlis RED, Ox Diff Ltd. V 1.171.32.5' _computing_data_reduction 'CrysAlis RED, Ox Diff Ltd. V 1.171.32.5' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8173 _refine_ls_number_parameters 327 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0381 _refine_ls_R_factor_gt 0.0229 _refine_ls_wR_factor_ref 0.0549 _refine_ls_wR_factor_gt 0.0510 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.291306(7) 0.335770(8) 0.268296(6) 0.01794(4) Uani 1 1 d . . . P1 P 0.18174(5) 0.47951(5) 0.24012(4) 0.01717(13) Uani 1 1 d . A . P2 P 0.31929(5) 0.30249(5) 0.14675(4) 0.01716(13) Uani 1 1 d . A . C31A C 0.40110(14) 0.21486(17) 0.31129(13) 0.0371(7) Uani 0.830(3) 1 d P A 1 H31A H 0.3675 0.1508 0.3220 0.056 Uiso 0.830(3) 1 calc PR A 1 H31B H 0.4470 0.2382 0.3615 0.056 Uiso 0.830(3) 1 calc PR A 1 H31C H 0.4384 0.2010 0.2697 0.056 Uiso 0.830(3) 1 calc PR A 1 Cl1A Cl 0.28870(6) 0.33480(6) 0.40631(4) 0.0283(2) Uani 0.830(3) 1 d P A 1 C31B C 0.28870(6) 0.33480(6) 0.40631(4) 0.0283(2) Uani 0.170(3) 1 d P A 2 H31D H 0.2653 0.2667 0.4206 0.042 Uiso 0.170(3) 1 calc PR A 2 H31E H 0.2438 0.3896 0.4167 0.042 Uiso 0.170(3) 1 calc PR A 2 H31F H 0.3559 0.3477 0.4394 0.042 Uiso 0.170(3) 1 calc PR A 2 Cl1B Cl 0.40110(14) 0.21486(17) 0.31129(13) 0.0371(7) Uani 0.170(3) 1 d P A 2 C1 C 0.11821(18) 0.5017(2) 0.13170(14) 0.0199(5) Uani 1 1 d . . . H1A H 0.0660 0.5551 0.1298 0.024 Uiso 1 1 calc R A . H1B H 0.1673 0.5313 0.1037 0.024 Uiso 1 1 calc R . . C2 C 0.07069(18) 0.4075(2) 0.08384(15) 0.0194(5) Uani 1 1 d . A . C3 C -0.03120(19) 0.3907(2) 0.07058(16) 0.0245(6) Uani 1 1 d . . . H3 H -0.0706 0.4392 0.0917 0.029 Uiso 1 1 calc R A . C4 C -0.0766(2) 0.3051(2) 0.02747(16) 0.0279(6) Uani 1 1 d . A . H4 H -0.1458 0.2935 0.0215 0.034 Uiso 1 1 calc R . . C5 C -0.02091(19) 0.2365(2) -0.00689(16) 0.0262(6) Uani 1 1 d . . . H5 H -0.0516 0.1776 -0.0367 0.031 Uiso 1 1 calc R A . C6 C 0.07993(19) 0.2543(2) 0.00240(15) 0.0244(6) Uani 1 1 d . A . H6 H 0.1178 0.2082 -0.0226 0.029 Uiso 1 1 calc R . . C7 C 0.12634(18) 0.3382(2) 0.04758(15) 0.0188(5) Uani 1 1 d . . . C8 C 0.23640(19) 0.3552(2) 0.05430(15) 0.0205(6) Uani 1 1 d . A . H8A H 0.2486 0.4312 0.0520 0.025 Uiso 1 1 calc R . . H8B H 0.2542 0.3229 0.0064 0.025 Uiso 1 1 calc R . . C9 C 0.07339(18) 0.4818(2) 0.29240(15) 0.0220(5) Uani 1 1 d . . . C10 C 0.0346(2) 0.3691(2) 0.28765(17) 0.0263(6) Uani 1 1 d . A . H10A H 0.0870 0.3229 0.3176 0.039 Uiso 1 1 calc R . . H10B H 0.0152 0.3471 0.2306 0.039 Uiso 1 1 calc R . . H10C H -0.0232 0.3654 0.3117 0.039 Uiso 1 1 calc R . . C11 C -0.01343(19) 0.5545(2) 0.25079(17) 0.0287(6) Uani 1 1 d . A . H11A H -0.0394 0.5320 0.1944 0.043 Uiso 1 1 calc R . . H11B H 0.0108 0.6266 0.2514 0.043 Uiso 1 1 calc R . . H11C H -0.0664 0.5510 0.2803 0.043 Uiso 1 1 calc R . . C12 C 0.1041(2) 0.5155(2) 0.38207(16) 0.0295(6) Uani 1 1 d . A . H12A H 0.0498 0.5007 0.4087 0.044 Uiso 1 1 calc R . . H12B H 0.1185 0.5906 0.3851 0.044 Uiso 1 1 calc R . . H12C H 0.1636 0.4768 0.4096 0.044 Uiso 1 1 calc R . . C13 C 0.25785(19) 0.6033(2) 0.26327(16) 0.0230(6) Uani 1 1 d . . . C14 C 0.1953(2) 0.7033(2) 0.25002(19) 0.0299(6) Uani 1 1 d . A . H14A H 0.1532 0.7058 0.2892 0.045 Uiso 1 1 calc R . . H14B H 0.1533 0.7038 0.1946 0.045 Uiso 1 1 calc R . . H14C H 0.2393 0.7643 0.2578 0.045 Uiso 1 1 calc R . . C15 C 0.3207(2) 0.6004(3) 0.35103(18) 0.0342(7) Uani 1 1 d . A . H15A H 0.3620 0.6634 0.3618 0.051 Uiso 1 1 calc R . . H15B H 0.3634 0.5384 0.3586 0.051 Uiso 1 1 calc R . . H15C H 0.2767 0.5975 0.3888 0.051 Uiso 1 1 calc R . . C16 C 0.33148(19) 0.6051(2) 0.20730(18) 0.0284(6) Uani 1 1 d . A . H16A H 0.3788 0.6625 0.2235 0.043 Uiso 1 1 calc R . . H16B H 0.2947 0.6153 0.1508 0.043 Uiso 1 1 calc R . . H16C H 0.3676 0.5387 0.2121 0.043 Uiso 1 1 calc R . . C17 C 0.31770(19) 0.1632(2) 0.12450(15) 0.0192(5) Uani 1 1 d . . . C18 C 0.23512(19) 0.1035(2) 0.13005(16) 0.0233(6) Uani 1 1 d . A . H18 H 0.1810 0.1358 0.1463 0.028 Uiso 1 1 calc R . . C19 C 0.2312(2) -0.0014(2) 0.11231(16) 0.0268(6) Uani 1 1 d . . . H19 H 0.1732 -0.0400 0.1144 0.032 Uiso 1 1 calc R A . C20 C 0.3107(2) -0.0526(2) 0.09123(16) 0.0268(6) Uani 1 1 d . A . C21 C 0.3938(2) 0.0060(2) 0.08815(16) 0.0271(6) Uani 1 1 d . . . H21 H 0.4492 -0.0272 0.0747 0.033 Uiso 1 1 calc R A . C22 C 0.39757(19) 0.1116(2) 0.10420(16) 0.0244(6) Uani 1 1 d . A . H22 H 0.4554 0.1500 0.1014 0.029 Uiso 1 1 calc R . . C23 C 0.3095(3) -0.1672(2) 0.07491(19) 0.0352(7) Uani 1 1 d . . . H23A H 0.2571 -0.2003 0.0965 0.053 Uiso 1 1 calc R A . H23B H 0.3740 -0.1974 0.1015 0.053 Uiso 1 1 calc R . . H23C H 0.2965 -0.1793 0.0161 0.053 Uiso 1 1 calc R . . C24 C 0.43925(18) 0.34871(19) 0.13338(15) 0.0178(5) Uani 1 1 d . . . C25 C 0.50927(18) 0.3888(2) 0.19975(15) 0.0209(5) Uani 1 1 d . A . H25 H 0.4946 0.3908 0.2519 0.025 Uiso 1 1 calc R . . C26 C 0.59933(18) 0.4252(2) 0.19027(16) 0.0229(6) Uani 1 1 d . . . H26 H 0.6457 0.4528 0.2360 0.027 Uiso 1 1 calc R A . C27 C 0.62394(19) 0.4226(2) 0.11527(16) 0.0230(6) Uani 1 1 d . A . C28 C 0.55436(19) 0.3836(2) 0.04917(16) 0.0235(6) Uani 1 1 d . . . H28 H 0.5694 0.3819 -0.0029 0.028 Uiso 1 1 calc R A . C29 C 0.46287(19) 0.3469(2) 0.05800(16) 0.0217(5) Uani 1 1 d . A . H29 H 0.4161 0.3203 0.0120 0.026 Uiso 1 1 calc R . . C30 C 0.7238(2) 0.4624(3) 0.1073(2) 0.0351(7) Uani 1 1 d . . . H30A H 0.7301 0.5366 0.1217 0.053 Uiso 0.50 1 calc PR A . H30B H 0.7297 0.4534 0.0510 0.053 Uiso 0.50 1 calc PR . . H30C H 0.7767 0.4229 0.1439 0.053 Uiso 0.50 1 calc PR . . H30D H 0.7609 0.4054 0.0893 0.053 Uiso 0.50 1 calc PR . . H30E H 0.7613 0.4885 0.1601 0.053 Uiso 0.50 1 calc PR . . H30F H 0.7143 0.5191 0.0672 0.053 Uiso 0.50 1 calc PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01849(6) 0.01985(6) 0.01593(5) 0.00285(4) 0.00497(4) -0.00017(4) P1 0.0167(3) 0.0175(3) 0.0182(3) -0.0006(2) 0.0060(2) -0.0003(2) P2 0.0156(3) 0.0202(3) 0.0161(3) -0.0006(2) 0.0046(2) -0.0001(2) C31A 0.0353(12) 0.0317(13) 0.0441(13) 0.0025(9) 0.0091(9) 0.0073(9) Cl1A 0.0326(5) 0.0383(5) 0.0158(4) 0.0043(3) 0.0092(3) 0.0085(3) C31B 0.0326(5) 0.0383(5) 0.0158(4) 0.0043(3) 0.0092(3) 0.0085(3) Cl1B 0.0353(12) 0.0317(13) 0.0441(13) 0.0025(9) 0.0091(9) 0.0073(9) C1 0.0208(13) 0.0190(13) 0.0205(12) 0.0027(10) 0.0060(10) 0.0026(10) C2 0.0207(13) 0.0217(14) 0.0156(12) 0.0028(10) 0.0037(10) 0.0012(10) C3 0.0182(13) 0.0325(16) 0.0228(14) -0.0009(11) 0.0045(11) 0.0022(11) C4 0.0194(14) 0.0391(17) 0.0229(15) -0.0006(12) 0.0003(11) -0.0036(12) C5 0.0251(15) 0.0297(16) 0.0214(14) -0.0040(11) 0.0007(11) -0.0026(11) C6 0.0279(15) 0.0284(16) 0.0164(13) -0.0031(11) 0.0040(11) 0.0020(11) C7 0.0181(12) 0.0247(14) 0.0128(11) 0.0034(10) 0.0017(9) 0.0019(10) C8 0.0216(14) 0.0243(15) 0.0156(13) 0.0028(10) 0.0044(10) 0.0029(10) C9 0.0205(13) 0.0251(15) 0.0230(13) -0.0038(11) 0.0107(10) -0.0028(10) C10 0.0277(15) 0.0298(15) 0.0249(15) -0.0024(11) 0.0131(12) -0.0074(12) C11 0.0211(14) 0.0311(16) 0.0361(16) -0.0057(12) 0.0111(12) -0.0005(11) C12 0.0304(15) 0.0340(17) 0.0266(15) -0.0099(12) 0.0113(12) -0.0035(12) C13 0.0201(13) 0.0189(14) 0.0297(15) -0.0016(11) 0.0055(11) -0.0023(10) C14 0.0262(15) 0.0179(14) 0.0460(18) -0.0049(13) 0.0092(13) -0.0028(11) C15 0.0276(16) 0.0391(19) 0.0336(17) -0.0075(13) 0.0021(12) -0.0102(13) C16 0.0202(14) 0.0241(16) 0.0434(18) 0.0028(12) 0.0127(12) -0.0035(11) C17 0.0201(13) 0.0200(13) 0.0166(12) 0.0013(10) 0.0025(9) 0.0012(10) C18 0.0187(13) 0.0271(16) 0.0241(14) 0.0005(11) 0.0049(11) 0.0014(11) C19 0.0237(14) 0.0276(16) 0.0270(14) 0.0037(12) 0.0014(11) -0.0080(11) C20 0.0358(16) 0.0236(15) 0.0182(14) -0.0007(11) 0.0008(11) 0.0019(12) C21 0.0282(15) 0.0243(15) 0.0301(15) -0.0012(12) 0.0095(11) 0.0053(11) C22 0.0217(14) 0.0244(15) 0.0282(15) -0.0026(11) 0.0080(11) -0.0029(11) C23 0.0480(19) 0.0217(16) 0.0343(17) 0.0004(12) 0.0061(14) -0.0018(13) C24 0.0151(12) 0.0185(14) 0.0209(13) 0.0009(10) 0.0067(10) 0.0012(9) C25 0.0245(14) 0.0205(14) 0.0182(13) -0.0018(10) 0.0062(10) 0.0018(10) C26 0.0204(14) 0.0227(15) 0.0243(14) 0.0003(11) 0.0025(11) 0.0002(10) C27 0.0199(13) 0.0211(14) 0.0288(15) 0.0059(11) 0.0072(11) 0.0011(10) C28 0.0231(14) 0.0265(15) 0.0241(14) 0.0034(11) 0.0118(11) 0.0040(11) C29 0.0216(13) 0.0257(15) 0.0185(13) 0.0004(10) 0.0060(10) 0.0004(10) C30 0.0229(15) 0.044(2) 0.0423(18) 0.0048(14) 0.0154(13) -0.0038(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C31A 2.1711(19) . ? Pt1 P2 2.2194(6) . ? Pt1 Cl1A 2.3416(7) . ? Pt1 P1 2.3604(7) . ? P1 C1 1.859(2) . ? P1 C13 1.892(3) . ? P1 C9 1.911(2) . ? P2 C17 1.821(3) . ? P2 C24 1.825(2) . ? P2 C8 1.836(3) . ? C31A H31A 0.9800 . ? C31A H31B 0.9800 . ? C31A H31C 0.9800 . ? C1 C2 1.513(4) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.392(3) . ? C2 C7 1.406(3) . ? C3 C4 1.382(4) . ? C3 H3 0.9500 . ? C4 C5 1.383(4) . ? C4 H4 0.9500 . ? C5 C6 1.386(4) . ? C5 H5 0.9500 . ? C6 C7 1.385(4) . ? C6 H6 0.9500 . ? C7 C8 1.516(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.534(4) . ? C9 C12 1.537(4) . ? C9 C11 1.552(4) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.532(4) . ? C13 C15 1.534(4) . ? C13 C16 1.545(3) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.396(4) . ? C17 C22 1.398(4) . ? C18 C19 1.375(4) . ? C18 H18 0.9500 . ? C19 C20 1.396(4) . ? C19 H19 0.9500 . ? C20 C21 1.384(4) . ? C20 C23 1.493(4) . ? C21 C22 1.377(4) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C29 1.388(3) . ? C24 C25 1.397(4) . ? C25 C26 1.375(3) . ? C25 H25 0.9500 . ? C26 C27 1.388(4) . ? C26 H26 0.9500 . ? C27 C28 1.386(4) . ? C27 C30 1.509(4) . ? C28 C29 1.391(4) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C30 H30D 0.9800 . ? C30 H30E 0.9800 . ? C30 H30F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C31A Pt1 P2 84.99(6) . . ? C31A Pt1 Cl1A 80.55(6) . . ? P2 Pt1 Cl1A 165.47(3) . . ? C31A Pt1 P1 171.53(6) . . ? P2 Pt1 P1 101.89(2) . . ? Cl1A Pt1 P1 92.64(2) . . ? C1 P1 C13 100.82(12) . . ? C1 P1 C9 102.28(11) . . ? C13 P1 C9 110.52(12) . . ? C1 P1 Pt1 116.79(8) . . ? C13 P1 Pt1 108.13(9) . . ? C9 P1 Pt1 117.07(9) . . ? C17 P2 C24 105.01(11) . . ? C17 P2 C8 102.06(12) . . ? C24 P2 C8 100.38(12) . . ? C17 P2 Pt1 112.51(8) . . ? C24 P2 Pt1 114.42(8) . . ? C8 P2 Pt1 120.50(9) . . ? Pt1 C31A H31A 109.5 . . ? Pt1 C31A H31B 109.5 . . ? Pt1 C31A H31C 109.5 . . ? C2 C1 P1 116.83(18) . . ? C2 C1 H1A 108.1 . . ? P1 C1 H1A 108.1 . . ? C2 C1 H1B 108.1 . . ? P1 C1 H1B 108.1 . . ? H1A C1 H1B 107.3 . . ? C3 C2 C7 118.0(2) . . ? C3 C2 C1 120.4(2) . . ? C7 C2 C1 121.5(2) . . ? C4 C3 C2 121.7(3) . . ? C4 C3 H3 119.1 . . ? C2 C3 H3 119.1 . . ? C3 C4 C5 119.7(3) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? C4 C5 C6 119.6(3) . . ? C4 C5 H5 120.2 . . ? C6 C5 H5 120.2 . . ? C7 C6 C5 120.9(2) . . ? C7 C6 H6 119.6 . . ? C5 C6 H6 119.6 . . ? C6 C7 C2 119.9(2) . . ? C6 C7 C8 118.7(2) . . ? C2 C7 C8 121.3(2) . . ? C7 C8 P2 115.27(17) . . ? C7 C8 H8A 108.5 . . ? P2 C8 H8A 108.5 . . ? C7 C8 H8B 108.5 . . ? P2 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C10 C9 C12 109.1(2) . . ? C10 C9 C11 108.4(2) . . ? C12 C9 C11 106.5(2) . . ? C10 C9 P1 105.32(17) . . ? C12 C9 P1 113.25(17) . . ? C11 C9 P1 114.05(18) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C15 109.5(2) . . ? C14 C13 C16 109.2(2) . . ? C15 C13 C16 106.7(2) . . ? C14 C13 P1 113.67(19) . . ? C15 C13 P1 109.95(19) . . ? C16 C13 P1 107.51(18) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 C22 117.7(2) . . ? C18 C17 P2 119.50(19) . . ? C22 C17 P2 122.8(2) . . ? C19 C18 C17 120.8(2) . . ? C19 C18 H18 119.6 . . ? C17 C18 H18 119.6 . . ? C18 C19 C20 121.4(2) . . ? C18 C19 H19 119.3 . . ? C20 C19 H19 119.3 . . ? C21 C20 C19 117.9(3) . . ? C21 C20 C23 119.9(3) . . ? C19 C20 C23 122.2(3) . . ? C22 C21 C20 121.2(2) . . ? C22 C21 H21 119.4 . . ? C20 C21 H21 119.4 . . ? C21 C22 C17 121.1(2) . . ? C21 C22 H22 119.4 . . ? C17 C22 H22 119.4 . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C29 C24 C25 118.4(2) . . ? C29 C24 P2 121.66(19) . . ? C25 C24 P2 119.94(19) . . ? C26 C25 C24 120.5(2) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C25 C26 C27 121.4(2) . . ? C25 C26 H26 119.3 . . ? C27 C26 H26 119.3 . . ? C28 C27 C26 118.2(2) . . ? C28 C27 C30 121.8(2) . . ? C26 C27 C30 120.0(2) . . ? C27 C28 C29 120.9(2) . . ? C27 C28 H28 119.6 . . ? C29 C28 H28 119.6 . . ? C24 C29 C28 120.6(2) . . ? C24 C29 H29 119.7 . . ? C28 C29 H29 119.7 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C27 C30 H30D 109.5 . . ? H30A C30 H30D 141.1 . . ? H30B C30 H30D 56.3 . . ? H30C C30 H30D 56.3 . . ? C27 C30 H30E 109.5 . . ? H30A C30 H30E 56.3 . . ? H30B C30 H30E 141.1 . . ? H30C C30 H30E 56.3 . . ? H30D C30 H30E 109.5 . . ? C27 C30 H30F 109.5 . . ? H30A C30 H30F 56.3 . . ? H30B C30 H30F 56.3 . . ? H30C C30 H30F 141.1 . . ? H30D C30 H30F 109.5 . . ? H30E C30 H30F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.322 _refine_diff_density_min -0.827 _refine_diff_density_rms 0.130 data_1c _database_code_depnum_ccdc_archive 'CCDC 847222' #TrackingRef '- all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C31 H43 Cl P2 Pt' _chemical_formula_sum 'C31 H43 Cl P2 Pt' _chemical_formula_weight 708.13 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall -P2ybc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.3652(2) _cell_length_b 16.6336(3) _cell_length_c 15.0322(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.911(1) _cell_angle_gamma 90.00 _cell_volume 2840.17(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8154 _cell_measurement_theta_min 3.43 _cell_measurement_theta_max 30.35 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.656 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1416 _exptl_absorpt_coefficient_mu 5.166 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3324 _exptl_absorpt_correction_T_max 0.5520 _exptl_absorpt_process_details 'SADABS V2008/1' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Apex II kappa CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 37958 _diffrn_reflns_av_R_equivalents 0.0560 _diffrn_reflns_av_sigmaI/netI 0.0471 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 4.09 _diffrn_reflns_theta_max 30.67 _reflns_number_total 8754 _reflns_number_gt 7109 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Apex II' _computing_cell_refinement 'Bruker Apex II' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker ShelXTL' _computing_publication_material 'Bruker ShelXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.1272P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8754 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_gt 0.0294 _refine_ls_wR_factor_ref 0.0642 _refine_ls_wR_factor_gt 0.0602 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.667151(10) 0.362089(6) 0.769526(7) 0.01056(4) Uani 1 1 d . . . P2 P 0.82612(7) 0.33904(4) 0.69149(5) 0.01093(15) Uani 1 1 d . . . P1 P 0.60513(7) 0.49180(4) 0.72257(5) 0.01166(15) Uani 1 1 d . . . Cl1 Cl 0.49602(7) 0.34552(5) 0.85532(5) 0.01738(15) Uani 1 1 d . . . C1 C 0.6727(3) 0.53375(18) 0.6214(2) 0.0138(6) Uani 1 1 d . . . H1A H 0.6532 0.4965 0.5717 0.017 Uiso 1 1 calc R . . H1B H 0.6320 0.5851 0.6075 0.017 Uiso 1 1 calc R . . C2 C 0.8030(3) 0.55008(17) 0.6193(2) 0.0140(6) Uani 1 1 d . . . C3 C 0.8411(3) 0.63002(17) 0.6200(2) 0.0166(6) Uani 1 1 d . . . H3 H 0.7843 0.6719 0.6204 0.020 Uiso 1 1 calc R . . C4 C 0.9585(3) 0.64946(18) 0.6202(2) 0.0177(7) Uani 1 1 d . . . H4 H 0.9822 0.7042 0.6200 0.021 Uiso 1 1 calc R . . C5 C 1.0420(3) 0.58891(19) 0.6206(2) 0.0165(6) Uani 1 1 d . . . H5 H 1.1235 0.6018 0.6248 0.020 Uiso 1 1 calc R . . C6 C 1.0062(3) 0.50936(18) 0.6148(2) 0.0158(6) Uani 1 1 d . . . H6 H 1.0637 0.4680 0.6126 0.019 Uiso 1 1 calc R . . C7 C 0.8876(3) 0.48900(18) 0.61227(19) 0.0135(6) Uani 1 1 d . . . C8 C 0.8517(3) 0.40270(17) 0.5943(2) 0.0140(6) Uani 1 1 d . . . H8A H 0.9137 0.3771 0.5593 0.017 Uiso 1 1 calc R . . H8B H 0.7786 0.4032 0.5566 0.017 Uiso 1 1 calc R . . C9 C 0.6369(3) 0.56879(18) 0.8126(2) 0.0150(6) Uani 1 1 d . . . C10 C 0.7695(3) 0.56684(19) 0.8344(2) 0.0183(7) Uani 1 1 d . . . H10A H 0.8121 0.5872 0.7835 0.028 Uiso 1 1 calc R . . H10B H 0.7941 0.5114 0.8472 0.028 Uiso 1 1 calc R . . H10C H 0.7872 0.6006 0.8866 0.028 Uiso 1 1 calc R . . C11 C 0.5985(3) 0.65400(18) 0.7865(2) 0.0201(7) Uani 1 1 d . . . H11A H 0.6252 0.6918 0.8330 0.030 Uiso 1 1 calc R . . H11B H 0.5125 0.6561 0.7799 0.030 Uiso 1 1 calc R . . H11C H 0.6334 0.6687 0.7300 0.030 Uiso 1 1 calc R . . C12 C 0.5771(3) 0.5450(2) 0.8999(2) 0.0213(7) Uani 1 1 d . . . H12A H 0.6044 0.5808 0.9480 0.032 Uiso 1 1 calc R . . H12B H 0.5976 0.4893 0.9152 0.032 Uiso 1 1 calc R . . H12C H 0.4915 0.5497 0.8916 0.032 Uiso 1 1 calc R . . C13 C 0.4444(3) 0.49805(18) 0.6812(2) 0.0136(6) Uani 1 1 d . . . C14 C 0.4199(3) 0.56545(19) 0.6125(2) 0.0180(7) Uani 1 1 d . . . H14A H 0.3353 0.5679 0.5979 0.027 Uiso 1 1 calc R . . H14B H 0.4627 0.5542 0.5583 0.027 Uiso 1 1 calc R . . H14C H 0.4462 0.6171 0.6375 0.027 Uiso 1 1 calc R . . C15 C 0.3581(3) 0.5105(2) 0.7566(2) 0.0187(7) Uani 1 1 d . . . H15A H 0.2776 0.5000 0.7342 0.028 Uiso 1 1 calc R . . H15B H 0.3639 0.5660 0.7781 0.028 Uiso 1 1 calc R . . H15C H 0.3778 0.4735 0.8056 0.028 Uiso 1 1 calc R . . C16 C 0.4152(3) 0.41761(18) 0.6348(2) 0.0161(6) Uani 1 1 d . . . H16A H 0.4215 0.3738 0.6783 0.024 Uiso 1 1 calc R . . H16B H 0.4706 0.4083 0.5873 0.024 Uiso 1 1 calc R . . H16C H 0.3348 0.4195 0.6092 0.024 Uiso 1 1 calc R . . C17 C 0.9649(3) 0.34440(16) 0.7567(2) 0.0114(6) Uani 1 1 d . . . C18 C 1.0778(3) 0.32788(17) 0.7254(2) 0.0153(6) Uani 1 1 d . . . C19 C 1.1743(3) 0.33574(19) 0.7851(2) 0.0175(7) Uani 1 1 d . . . H19 H 1.2508 0.3240 0.7649 0.021 Uiso 1 1 calc R . . C20 C 1.1626(3) 0.36005(18) 0.8726(2) 0.0197(7) Uani 1 1 d . . . H20 H 1.2302 0.3652 0.9111 0.024 Uiso 1 1 calc R . . C21 C 1.0517(3) 0.37675(18) 0.9035(2) 0.0182(7) Uani 1 1 d . . . H21 H 1.0424 0.3934 0.9633 0.022 Uiso 1 1 calc R . . C22 C 0.9547(3) 0.36882(17) 0.8459(2) 0.0152(6) Uani 1 1 d . . . H22 H 0.8787 0.3802 0.8673 0.018 Uiso 1 1 calc R . . C23 C 1.1065(3) 0.30051(19) 0.6324(2) 0.0184(7) Uani 1 1 d . . . H23A H 1.1455 0.3443 0.6012 0.028 Uiso 1 1 calc R . . H23B H 1.0337 0.2858 0.5997 0.028 Uiso 1 1 calc R . . H23C H 1.1590 0.2538 0.6363 0.028 Uiso 1 1 calc R . . C24 C 0.8176(3) 0.23780(17) 0.6419(2) 0.0127(6) Uani 1 1 d . . . C25 C 0.7255(3) 0.21735(17) 0.5815(2) 0.0134(6) Uani 1 1 d . . . C26 C 0.7243(3) 0.13995(17) 0.5442(2) 0.0157(6) Uani 1 1 d . . . H26 H 0.6638 0.1261 0.5018 0.019 Uiso 1 1 calc R . . C27 C 0.8089(3) 0.08326(18) 0.5677(2) 0.0162(6) Uani 1 1 d . . . H27 H 0.8073 0.0316 0.5407 0.019 Uiso 1 1 calc R . . C28 C 0.8960(3) 0.10240(18) 0.6309(2) 0.0172(6) Uani 1 1 d . . . H28 H 0.9521 0.0630 0.6495 0.021 Uiso 1 1 calc R . . C29 C 0.9010(3) 0.17901(17) 0.6668(2) 0.0146(6) Uani 1 1 d . . . H29 H 0.9621 0.1921 0.7091 0.017 Uiso 1 1 calc R . . C30 C 0.6233(3) 0.27180(18) 0.5593(2) 0.0181(7) Uani 1 1 d . . . H30A H 0.6484 0.3144 0.5191 0.027 Uiso 1 1 calc R . . H30B H 0.5949 0.2959 0.6141 0.027 Uiso 1 1 calc R . . H30C H 0.5597 0.2406 0.5302 0.027 Uiso 1 1 calc R . . C31 C 0.7148(3) 0.24983(16) 0.8250(2) 0.0122(6) Uani 1 1 d . . . H31A H 0.6738 0.2069 0.7918 0.018 Uiso 1 1 calc R . . H31B H 0.6926 0.2481 0.8874 0.018 Uiso 1 1 calc R . . H31C H 0.8000 0.2423 0.8216 0.018 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01051(6) 0.00999(5) 0.01123(6) 0.00036(4) 0.00110(4) -0.00034(4) P2 0.0112(4) 0.0094(3) 0.0122(4) -0.0007(3) 0.0007(3) 0.0000(3) P1 0.0114(4) 0.0113(3) 0.0123(4) -0.0003(3) 0.0006(3) 0.0012(3) Cl1 0.0133(4) 0.0215(4) 0.0176(4) 0.0025(3) 0.0035(3) 0.0008(3) C1 0.0126(15) 0.0134(14) 0.0154(15) 0.0013(11) 0.0006(12) 0.0004(11) C2 0.0165(16) 0.0116(13) 0.0138(14) 0.0002(11) 0.0000(12) -0.0019(12) C3 0.0193(16) 0.0126(14) 0.0182(15) -0.0013(12) 0.0044(12) 0.0008(12) C4 0.0197(17) 0.0141(15) 0.0197(16) -0.0003(12) 0.0046(13) -0.0043(12) C5 0.0097(15) 0.0228(16) 0.0171(15) 0.0009(13) 0.0005(12) -0.0054(12) C6 0.0148(16) 0.0173(15) 0.0156(15) 0.0013(12) 0.0032(12) 0.0013(12) C7 0.0163(16) 0.0145(14) 0.0098(14) -0.0008(11) 0.0004(11) -0.0031(12) C8 0.0173(16) 0.0118(14) 0.0131(14) 0.0011(11) 0.0047(12) -0.0010(12) C9 0.0167(16) 0.0127(14) 0.0157(15) -0.0003(11) -0.0003(12) 0.0008(12) C10 0.0143(16) 0.0198(16) 0.0206(16) -0.0010(13) -0.0031(13) -0.0013(12) C11 0.0223(18) 0.0173(16) 0.0205(17) -0.0020(12) -0.0029(13) 0.0021(13) C12 0.0237(19) 0.0226(17) 0.0173(16) -0.0022(13) -0.0015(13) 0.0005(14) C13 0.0112(15) 0.0173(14) 0.0123(14) 0.0025(11) 0.0011(11) 0.0010(12) C14 0.0164(16) 0.0216(16) 0.0161(15) 0.0023(12) -0.0004(12) 0.0035(13) C15 0.0123(15) 0.0241(17) 0.0199(16) -0.0019(13) 0.0020(12) 0.0003(13) C16 0.0147(16) 0.0169(15) 0.0164(15) 0.0010(12) -0.0009(12) -0.0020(12) C17 0.0122(15) 0.0097(13) 0.0125(14) 0.0007(10) 0.0015(11) -0.0024(10) C18 0.0143(15) 0.0090(13) 0.0227(17) 0.0018(12) 0.0038(13) -0.0014(11) C19 0.0110(15) 0.0150(14) 0.0269(18) 0.0029(12) 0.0057(13) -0.0009(12) C20 0.0161(16) 0.0168(15) 0.0256(18) 0.0012(13) -0.0072(13) -0.0045(13) C21 0.0181(17) 0.0153(15) 0.0211(16) -0.0049(12) -0.0017(13) -0.0017(12) C22 0.0137(15) 0.0133(14) 0.0185(15) -0.0008(12) 0.0000(12) 0.0010(12) C23 0.0171(17) 0.0176(15) 0.0208(17) -0.0019(12) 0.0064(13) 0.0015(13) C24 0.0138(15) 0.0103(13) 0.0139(14) -0.0007(11) 0.0027(11) 0.0004(11) C25 0.0166(16) 0.0094(13) 0.0143(14) 0.0013(11) 0.0030(12) -0.0007(11) C26 0.0193(16) 0.0128(14) 0.0148(15) -0.0011(12) -0.0012(12) -0.0052(12) C27 0.0210(17) 0.0108(13) 0.0172(15) 0.0001(12) 0.0065(12) -0.0009(12) C28 0.0179(17) 0.0148(15) 0.0192(16) -0.0010(12) 0.0037(13) 0.0033(12) C29 0.0135(15) 0.0143(14) 0.0159(15) 0.0006(11) -0.0010(12) -0.0001(12) C30 0.0209(17) 0.0169(15) 0.0164(16) -0.0017(12) -0.0024(13) 0.0007(13) C31 0.0138(15) 0.0086(13) 0.0143(14) 0.0007(11) 0.0004(11) 0.0020(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C31 2.108(3) . ? Pt1 P2 2.2201(8) . ? Pt1 P1 2.3699(8) . ? Pt1 Cl1 2.3852(8) . ? P2 C17 1.831(3) . ? P2 C8 1.835(3) . ? P2 C24 1.843(3) . ? P1 C1 1.862(3) . ? P1 C9 1.889(3) . ? P1 C13 1.913(3) . ? C1 C2 1.507(4) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.398(4) . ? C2 C7 1.405(4) . ? C3 C4 1.372(5) . ? C3 H3 0.9500 . ? C4 C5 1.384(4) . ? C4 H4 0.9500 . ? C5 C6 1.387(4) . ? C5 H5 0.9500 . ? C6 C7 1.389(4) . ? C6 H6 0.9500 . ? C7 C8 1.514(4) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C11 1.530(4) . ? C9 C10 1.532(4) . ? C9 C12 1.549(4) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C15 1.537(4) . ? C13 C16 1.540(4) . ? C13 C14 1.544(4) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.408(4) . ? C17 C22 1.411(4) . ? C18 C19 1.400(4) . ? C18 C23 1.515(4) . ? C19 C20 1.387(5) . ? C19 H19 0.9500 . ? C20 C21 1.386(5) . ? C20 H20 0.9500 . ? C21 C22 1.385(4) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C29 1.405(4) . ? C24 C25 1.404(4) . ? C25 C26 1.404(4) . ? C25 C30 1.502(4) . ? C26 C27 1.384(4) . ? C26 H26 0.9500 . ? C27 C28 1.386(4) . ? C27 H27 0.9500 . ? C28 C29 1.384(4) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C31 Pt1 P2 81.57(9) . . ? C31 Pt1 P1 173.70(8) . . ? P2 Pt1 P1 103.83(3) . . ? C31 Pt1 Cl1 83.51(9) . . ? P2 Pt1 Cl1 163.41(3) . . ? P1 Pt1 Cl1 91.51(3) . . ? C17 P2 C8 103.97(14) . . ? C17 P2 C24 107.09(13) . . ? C8 P2 C24 102.30(13) . . ? C17 P2 Pt1 114.25(10) . . ? C8 P2 Pt1 118.29(10) . . ? C24 P2 Pt1 109.79(10) . . ? C1 P1 C9 104.87(14) . . ? C1 P1 C13 97.47(13) . . ? C9 P1 C13 110.70(14) . . ? C1 P1 Pt1 117.23(10) . . ? C9 P1 Pt1 110.85(10) . . ? C13 P1 Pt1 114.68(10) . . ? C2 C1 P1 121.2(2) . . ? C2 C1 H1A 107.0 . . ? P1 C1 H1A 107.0 . . ? C2 C1 H1B 107.0 . . ? P1 C1 H1B 107.0 . . ? H1A C1 H1B 106.8 . . ? C3 C2 C7 118.4(3) . . ? C3 C2 C1 118.4(3) . . ? C7 C2 C1 123.1(3) . . ? C4 C3 C2 121.6(3) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C3 C4 C5 119.7(3) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? C4 C5 C6 119.6(3) . . ? C4 C5 H5 120.2 . . ? C6 C5 H5 120.2 . . ? C5 C6 C7 121.2(3) . . ? C5 C6 H6 119.4 . . ? C7 C6 H6 119.4 . . ? C6 C7 C2 119.2(3) . . ? C6 C7 C8 119.4(3) . . ? C2 C7 C8 121.2(3) . . ? C7 C8 P2 117.0(2) . . ? C7 C8 H8A 108.0 . . ? P2 C8 H8A 108.0 . . ? C7 C8 H8B 108.0 . . ? P2 C8 H8B 108.0 . . ? H8A C8 H8B 107.3 . . ? C11 C9 C10 110.1(3) . . ? C11 C9 C12 108.9(3) . . ? C10 C9 C12 105.6(3) . . ? C11 C9 P1 113.5(2) . . ? C10 C9 P1 107.6(2) . . ? C12 C9 P1 110.8(2) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C15 C13 C16 108.6(3) . . ? C15 C13 C14 106.9(3) . . ? C16 C13 C14 107.2(2) . . ? C15 C13 P1 113.2(2) . . ? C16 C13 P1 106.8(2) . . ? C14 C13 P1 113.9(2) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 C22 118.6(3) . . ? C18 C17 P2 126.2(2) . . ? C22 C17 P2 115.2(2) . . ? C19 C18 C17 118.1(3) . . ? C19 C18 C23 115.5(3) . . ? C17 C18 C23 126.4(3) . . ? C20 C19 C18 122.5(3) . . ? C20 C19 H19 118.7 . . ? C18 C19 H19 118.7 . . ? C21 C20 C19 119.6(3) . . ? C21 C20 H20 120.2 . . ? C19 C20 H20 120.2 . . ? C20 C21 C22 119.1(3) . . ? C20 C21 H21 120.5 . . ? C22 C21 H21 120.5 . . ? C21 C22 C17 122.1(3) . . ? C21 C22 H22 118.9 . . ? C17 C22 H22 118.9 . . ? C18 C23 H23A 109.5 . . ? C18 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C18 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C29 C24 C25 119.1(3) . . ? C29 C24 P2 120.1(2) . . ? C25 C24 P2 120.7(2) . . ? C26 C25 C24 118.5(3) . . ? C26 C25 C30 117.9(3) . . ? C24 C25 C30 123.5(3) . . ? C27 C26 C25 121.7(3) . . ? C27 C26 H26 119.1 . . ? C25 C26 H26 119.1 . . ? C28 C27 C26 119.5(3) . . ? C28 C27 H27 120.3 . . ? C26 C27 H27 120.3 . . ? C27 C28 C29 119.9(3) . . ? C27 C28 H28 120.1 . . ? C29 C28 H28 120.1 . . ? C28 C29 C24 121.2(3) . . ? C28 C29 H29 119.4 . . ? C24 C29 H29 119.4 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? Pt1 C31 H31A 109.5 . . ? Pt1 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? Pt1 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C31 Pt1 P2 C17 -69.66(13) . . . . ? P1 Pt1 P2 C17 107.03(10) . . . . ? Cl1 Pt1 P2 C17 -95.78(14) . . . . ? C31 Pt1 P2 C8 167.44(14) . . . . ? P1 Pt1 P2 C8 -15.87(12) . . . . ? Cl1 Pt1 P2 C8 141.32(14) . . . . ? C31 Pt1 P2 C24 50.64(13) . . . . ? P1 Pt1 P2 C24 -132.67(10) . . . . ? Cl1 Pt1 P2 C24 24.53(15) . . . . ? C31 Pt1 P1 C1 161.6(8) . . . . ? P2 Pt1 P1 C1 12.95(12) . . . . ? Cl1 Pt1 P1 C1 -160.69(11) . . . . ? C31 Pt1 P1 C9 41.3(8) . . . . ? P2 Pt1 P1 C9 -107.37(11) . . . . ? Cl1 Pt1 P1 C9 78.99(11) . . . . ? C31 Pt1 P1 C13 -85.0(8) . . . . ? P2 Pt1 P1 C13 126.37(11) . . . . ? Cl1 Pt1 P1 C13 -47.28(11) . . . . ? C9 P1 C1 C2 60.7(3) . . . . ? C13 P1 C1 C2 174.5(2) . . . . ? Pt1 P1 C1 C2 -62.7(3) . . . . ? P1 C1 C2 C3 -108.6(3) . . . . ? P1 C1 C2 C7 74.6(4) . . . . ? C7 C2 C3 C4 -4.5(5) . . . . ? C1 C2 C3 C4 178.5(3) . . . . ? C2 C3 C4 C5 -0.7(5) . . . . ? C3 C4 C5 C6 4.3(5) . . . . ? C4 C5 C6 C7 -2.6(5) . . . . ? C5 C6 C7 C2 -2.6(5) . . . . ? C5 C6 C7 C8 172.4(3) . . . . ? C3 C2 C7 C6 6.0(4) . . . . ? C1 C2 C7 C6 -177.1(3) . . . . ? C3 C2 C7 C8 -168.8(3) . . . . ? C1 C2 C7 C8 8.1(4) . . . . ? C6 C7 C8 P2 95.5(3) . . . . ? C2 C7 C8 P2 -89.7(3) . . . . ? C17 P2 C8 C7 -56.8(3) . . . . ? C24 P2 C8 C7 -168.2(2) . . . . ? Pt1 P2 C8 C7 71.1(3) . . . . ? C1 P1 C9 C11 52.8(3) . . . . ? C13 P1 C9 C11 -51.4(3) . . . . ? Pt1 P1 C9 C11 -179.8(2) . . . . ? C1 P1 C9 C10 -69.4(2) . . . . ? C13 P1 C9 C10 -173.5(2) . . . . ? Pt1 P1 C9 C10 58.0(2) . . . . ? C1 P1 C9 C12 175.6(2) . . . . ? C13 P1 C9 C12 71.5(2) . . . . ? Pt1 P1 C9 C12 -56.9(2) . . . . ? C1 P1 C13 C15 -150.2(2) . . . . ? C9 P1 C13 C15 -41.2(3) . . . . ? Pt1 P1 C13 C15 85.2(2) . . . . ? C1 P1 C13 C16 90.4(2) . . . . ? C9 P1 C13 C16 -160.58(19) . . . . ? Pt1 P1 C13 C16 -34.2(2) . . . . ? C1 P1 C13 C14 -27.8(2) . . . . ? C9 P1 C13 C14 81.2(2) . . . . ? Pt1 P1 C13 C14 -152.43(18) . . . . ? C8 P2 C17 C18 -53.5(3) . . . . ? C24 P2 C17 C18 54.3(3) . . . . ? Pt1 P2 C17 C18 176.1(2) . . . . ? C8 P2 C17 C22 125.4(2) . . . . ? C24 P2 C17 C22 -126.8(2) . . . . ? Pt1 P2 C17 C22 -5.0(2) . . . . ? C22 C17 C18 C19 0.7(4) . . . . ? P2 C17 C18 C19 179.6(2) . . . . ? C22 C17 C18 C23 179.5(3) . . . . ? P2 C17 C18 C23 -1.6(4) . . . . ? C17 C18 C19 C20 -0.9(5) . . . . ? C23 C18 C19 C20 -179.9(3) . . . . ? C18 C19 C20 C21 0.6(5) . . . . ? C19 C20 C21 C22 -0.1(5) . . . . ? C20 C21 C22 C17 -0.1(5) . . . . ? C18 C17 C22 C21 -0.2(4) . . . . ? P2 C17 C22 C21 -179.2(2) . . . . ? C17 P2 C24 C29 8.0(3) . . . . ? C8 P2 C24 C29 117.0(3) . . . . ? Pt1 P2 C24 C29 -116.6(2) . . . . ? C17 P2 C24 C25 -174.4(2) . . . . ? C8 P2 C24 C25 -65.4(3) . . . . ? Pt1 P2 C24 C25 61.1(3) . . . . ? C29 C24 C25 C26 -3.6(4) . . . . ? P2 C24 C25 C26 178.8(2) . . . . ? C29 C24 C25 C30 171.9(3) . . . . ? P2 C24 C25 C30 -5.8(4) . . . . ? C24 C25 C26 C27 2.0(5) . . . . ? C30 C25 C26 C27 -173.7(3) . . . . ? C25 C26 C27 C28 1.3(5) . . . . ? C26 C27 C28 C29 -3.1(5) . . . . ? C27 C28 C29 C24 1.5(5) . . . . ? C25 C24 C29 C28 1.9(5) . . . . ? P2 C24 C29 C28 179.6(2) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 30.67 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.569 _refine_diff_density_min -0.908 _refine_diff_density_rms 0.154 data_1e _database_code_depnum_ccdc_archive 'CCDC 847223' #TrackingRef '- all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C31 H43 Cl O2 P2 Pt' _chemical_formula_sum 'C31 H43 Cl O2 P2 Pt' _chemical_formula_weight 740.13 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' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.5134(3) _cell_length_b 16.4546(4) _cell_length_c 16.2779(4) _cell_angle_alpha 90.00 _cell_angle_beta 105.978(1) _cell_angle_gamma 90.00 _cell_volume 2964.69(13) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9672 _cell_measurement_theta_min 2.80 _cell_measurement_theta_max 30.58 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.658 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1480 _exptl_absorpt_coefficient_mu 4.958 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5729 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_process_details 'SADABS V2008/1' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Apex II kappa CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 74072 _diffrn_reflns_av_R_equivalents 0.0327 _diffrn_reflns_av_sigmaI/netI 0.0148 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.79 _diffrn_reflns_theta_max 27.48 _reflns_number_total 6769 _reflns_number_gt 6310 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Apex II' _computing_cell_refinement 'Bruker Apex II' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker ShelXTL' _computing_publication_material 'Bruker ShelXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+2.1260P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6769 _refine_ls_number_parameters 343 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0178 _refine_ls_R_factor_gt 0.0155 _refine_ls_wR_factor_ref 0.0411 _refine_ls_wR_factor_gt 0.0400 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.325057(6) 0.306278(4) 0.753645(4) 0.01131(3) Uani 1 1 d . . . P1 P 0.36018(4) 0.44068(3) 0.71282(3) 0.01231(10) Uani 1 1 d . . . P2 P 0.14094(4) 0.28152(3) 0.67016(3) 0.01134(9) Uani 1 1 d . . . O1 O -0.12519(13) 0.24497(9) 0.60005(9) 0.0176(3) Uani 1 1 d . . . O2 O 0.26888(14) 0.22127(9) 0.54820(9) 0.0202(3) Uani 1 1 d . . . Cl1 Cl 0.52660(5) 0.29272(3) 0.84330(3) 0.02178(11) Uani 1 1 d . . . C1 C 0.24862(17) 0.48746(12) 0.62044(12) 0.0144(4) Uani 1 1 d . . . H1A H 0.2777 0.5431 0.6140 0.017 Uiso 1 1 calc R . . H1B H 0.2525 0.4567 0.5690 0.017 Uiso 1 1 calc R . . C2 C 0.11717(18) 0.49454(12) 0.61746(12) 0.0139(4) Uani 1 1 d . . . C3 C 0.07129(19) 0.57140(12) 0.62911(12) 0.0177(4) Uani 1 1 d . . . H3 H 0.1242 0.6169 0.6400 0.021 Uiso 1 1 calc R . . C4 C -0.0490(2) 0.58234(13) 0.62505(13) 0.0200(4) Uani 1 1 d . . . H4 H -0.0781 0.6346 0.6342 0.024 Uiso 1 1 calc R . . C5 C -0.12669(19) 0.51683(14) 0.60760(13) 0.0203(4) Uani 1 1 d . . . H5 H -0.2091 0.5235 0.6065 0.024 Uiso 1 1 calc R . . C6 C -0.08429(18) 0.44125(13) 0.59171(13) 0.0175(4) Uani 1 1 d . . . H6 H -0.1392 0.3970 0.5772 0.021 Uiso 1 1 calc R . . C7 C 0.03747(17) 0.42878(12) 0.59660(11) 0.0138(4) Uani 1 1 d . . . C8 C 0.07975(18) 0.34632(12) 0.57608(12) 0.0138(4) Uani 1 1 d . . . H8A H 0.1428 0.3540 0.5460 0.017 Uiso 1 1 calc R . . H8B H 0.0110 0.3178 0.5366 0.017 Uiso 1 1 calc R . . C9 C 0.49726(18) 0.45154(12) 0.66944(13) 0.0167(4) Uani 1 1 d . . . C10 C 0.49206(19) 0.52510(13) 0.61017(13) 0.0198(4) Uani 1 1 d . . . H10A H 0.4792 0.5748 0.6397 0.030 Uiso 1 1 calc R . . H10B H 0.4253 0.5180 0.5583 0.030 Uiso 1 1 calc R . . H10C H 0.5684 0.5293 0.5948 0.030 Uiso 1 1 calc R . . C11 C 0.61659(18) 0.45634(14) 0.74029(14) 0.0215(4) Uani 1 1 d . . . H11A H 0.6189 0.4132 0.7822 0.032 Uiso 1 1 calc R . . H11B H 0.6227 0.5093 0.7686 0.032 Uiso 1 1 calc R . . H11C H 0.6844 0.4496 0.7154 0.032 Uiso 1 1 calc R . . C12 C 0.4964(2) 0.37375(14) 0.61690(15) 0.0232(5) Uani 1 1 d . . . H12A H 0.5619 0.3762 0.5892 0.035 Uiso 1 1 calc R . . H12B H 0.4187 0.3691 0.5732 0.035 Uiso 1 1 calc R . . H12C H 0.5079 0.3264 0.6548 0.035 Uiso 1 1 calc R . . C13 C 0.36933(18) 0.51448(12) 0.80298(12) 0.0153(4) Uani 1 1 d . . . C14 C 0.2468(2) 0.51162(13) 0.82387(13) 0.0206(4) Uani 1 1 d . . . H14A H 0.2527 0.5416 0.8769 0.031 Uiso 1 1 calc R . . H14B H 0.2252 0.4550 0.8310 0.031 Uiso 1 1 calc R . . H14C H 0.1846 0.5364 0.7770 0.031 Uiso 1 1 calc R . . C15 C 0.3975(2) 0.60180(12) 0.78114(13) 0.0193(4) Uani 1 1 d . . . H15A H 0.3965 0.6378 0.8289 0.029 Uiso 1 1 calc R . . H15B H 0.3364 0.6198 0.7296 0.029 Uiso 1 1 calc R . . H15C H 0.4775 0.6035 0.7710 0.029 Uiso 1 1 calc R . . C16 C 0.4648(2) 0.48822(13) 0.88459(13) 0.0210(4) Uani 1 1 d . . . H16A H 0.5450 0.4897 0.8747 0.032 Uiso 1 1 calc R . . H16B H 0.4473 0.4328 0.8999 0.032 Uiso 1 1 calc R . . H16C H 0.4631 0.5254 0.9313 0.032 Uiso 1 1 calc R . . C17 C 0.02273(17) 0.28303(12) 0.72558(12) 0.0134(4) Uani 1 1 d . . . C18 C -0.09971(18) 0.26676(12) 0.68415(12) 0.0146(4) Uani 1 1 d . . . C19 C -0.18635(18) 0.27341(13) 0.72869(14) 0.0177(4) Uani 1 1 d . . . H19 H -0.2688 0.2628 0.7005 0.021 Uiso 1 1 calc R . . C20 C -0.1524(2) 0.29557(12) 0.81471(14) 0.0188(4) Uani 1 1 d . . . H20 H -0.2121 0.3002 0.8447 0.023 Uiso 1 1 calc R . . C21 C -0.03294(19) 0.31083(12) 0.85668(13) 0.0175(4) Uani 1 1 d . . . H21 H -0.0099 0.3253 0.9155 0.021 Uiso 1 1 calc R . . C22 C 0.05327(19) 0.30476(11) 0.81156(13) 0.0146(4) Uani 1 1 d . . . H22 H 0.1354 0.3158 0.8403 0.017 Uiso 1 1 calc R . . C23 C -0.2481(2) 0.23172(15) 0.55346(14) 0.0252(5) Uani 1 1 d . . . H23A H -0.2818 0.1875 0.5802 0.038 Uiso 1 1 calc R . . H23B H -0.2523 0.2170 0.4944 0.038 Uiso 1 1 calc R . . H23C H -0.2947 0.2815 0.5539 0.038 Uiso 1 1 calc R . . C24 C 0.13384(18) 0.17897(12) 0.62523(12) 0.0147(4) Uani 1 1 d . . . C25 C 0.20533(18) 0.15888(13) 0.57065(12) 0.0172(4) Uani 1 1 d . . . C26 C 0.20930(19) 0.07892(13) 0.54288(13) 0.0212(4) Uani 1 1 d . . . H26 H 0.2569 0.0658 0.5054 0.025 Uiso 1 1 calc R . . C27 C 0.1443(2) 0.01876(13) 0.56960(14) 0.0243(5) Uani 1 1 d . . . H27 H 0.1475 -0.0355 0.5503 0.029 Uiso 1 1 calc R . . C28 C 0.0746(2) 0.03669(13) 0.62429(14) 0.0225(4) Uani 1 1 d . . . H28 H 0.0308 -0.0049 0.6431 0.027 Uiso 1 1 calc R . . C29 C 0.06965(19) 0.11650(13) 0.65124(13) 0.0181(4) Uani 1 1 d . . . H29 H 0.0213 0.1289 0.6884 0.022 Uiso 1 1 calc R . . C30 C 0.3577(2) 0.19950(14) 0.50517(14) 0.0224(5) Uani 1 1 d . . . H30A H 0.4138 0.1597 0.5396 0.034 Uiso 1 1 calc R . . H30B H 0.4025 0.2481 0.4972 0.034 Uiso 1 1 calc R . . H30C H 0.3174 0.1758 0.4494 0.034 Uiso 1 1 calc R . . C31 C 0.30561(18) 0.18948(11) 0.80320(13) 0.0130(4) Uani 1 1 d . . . H31A H 0.2203 0.1796 0.7992 0.020 Uiso 1 1 calc R . . H31B H 0.3531 0.1867 0.8632 0.020 Uiso 1 1 calc R . . H31C H 0.3344 0.1481 0.7702 0.020 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.00977(4) 0.01165(4) 0.01238(4) 0.00119(2) 0.00281(3) 0.00107(3) P1 0.0111(2) 0.0132(2) 0.0125(2) 0.00091(18) 0.00315(18) -0.00049(18) P2 0.0107(2) 0.0110(2) 0.0122(2) 0.00013(17) 0.00307(18) 0.00041(18) O1 0.0121(7) 0.0232(7) 0.0157(7) -0.0017(6) 0.0011(5) -0.0016(6) O2 0.0249(8) 0.0181(7) 0.0217(7) -0.0020(6) 0.0134(6) 0.0026(6) Cl1 0.0127(2) 0.0237(3) 0.0257(3) 0.0062(2) -0.00017(19) 0.00034(19) C1 0.0147(10) 0.0141(9) 0.0138(9) 0.0018(7) 0.0031(7) -0.0014(7) C2 0.0147(10) 0.0158(9) 0.0111(8) 0.0032(7) 0.0035(7) 0.0027(7) C3 0.0203(10) 0.0151(9) 0.0159(9) 0.0010(7) 0.0019(8) 0.0017(8) C4 0.0259(11) 0.0188(10) 0.0153(9) 0.0021(8) 0.0059(8) 0.0098(9) C5 0.0158(10) 0.0278(11) 0.0189(10) 0.0073(8) 0.0077(8) 0.0088(9) C6 0.0152(10) 0.0190(10) 0.0182(9) 0.0051(8) 0.0044(8) 0.0006(8) C7 0.0157(10) 0.0141(9) 0.0112(8) 0.0028(7) 0.0034(7) 0.0029(7) C8 0.0140(9) 0.0147(9) 0.0120(8) 0.0003(7) 0.0024(7) 0.0002(7) C9 0.0130(9) 0.0184(10) 0.0203(9) 0.0008(8) 0.0073(8) -0.0005(8) C10 0.0192(11) 0.0238(11) 0.0185(10) 0.0018(8) 0.0088(8) -0.0032(8) C11 0.0121(10) 0.0248(11) 0.0266(11) 0.0053(9) 0.0039(8) -0.0006(8) C12 0.0202(11) 0.0242(11) 0.0296(11) -0.0038(9) 0.0142(9) -0.0008(9) C13 0.0175(10) 0.0155(9) 0.0129(9) -0.0006(7) 0.0042(7) -0.0016(8) C14 0.0236(11) 0.0238(11) 0.0168(9) -0.0019(8) 0.0095(8) -0.0010(9) C15 0.0267(11) 0.0149(10) 0.0168(9) -0.0008(8) 0.0066(8) -0.0024(8) C16 0.0223(11) 0.0223(11) 0.0165(9) 0.0003(8) 0.0020(8) -0.0031(9) C17 0.0122(9) 0.0116(8) 0.0168(9) 0.0016(7) 0.0046(7) 0.0011(7) C18 0.0139(10) 0.0130(9) 0.0163(9) 0.0016(7) 0.0032(7) 0.0005(7) C19 0.0132(10) 0.0170(10) 0.0223(10) 0.0027(8) 0.0038(8) -0.0014(8) C20 0.0176(10) 0.0188(10) 0.0231(10) 0.0038(8) 0.0107(8) 0.0030(8) C21 0.0197(11) 0.0172(10) 0.0165(9) 0.0008(7) 0.0064(8) 0.0020(8) C22 0.0131(10) 0.0133(9) 0.0172(9) 0.0010(7) 0.0038(7) 0.0005(7) C23 0.0169(11) 0.0333(13) 0.0221(10) -0.0024(9) -0.0004(8) -0.0048(9) C24 0.0143(10) 0.0129(9) 0.0142(9) -0.0010(7) -0.0005(7) 0.0015(7) C25 0.0167(10) 0.0178(10) 0.0153(9) 0.0006(8) 0.0015(7) 0.0023(8) C26 0.0208(11) 0.0219(11) 0.0190(10) -0.0050(8) 0.0023(8) 0.0053(9) C27 0.0237(11) 0.0166(10) 0.0279(11) -0.0061(9) -0.0008(9) 0.0018(9) C28 0.0214(11) 0.0140(10) 0.0294(11) -0.0001(8) 0.0026(9) -0.0035(8) C29 0.0165(10) 0.0167(10) 0.0197(10) -0.0010(8) 0.0027(8) -0.0011(8) C30 0.0219(11) 0.0284(12) 0.0198(10) -0.0040(8) 0.0105(9) 0.0035(9) C31 0.0120(9) 0.0094(8) 0.0167(9) 0.0004(7) 0.0023(7) 0.0019(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C31 2.1198(18) . ? Pt1 P2 2.2182(5) . ? Pt1 P1 2.3757(5) . ? Pt1 Cl1 2.3874(5) . ? P1 C1 1.8548(19) . ? P1 C13 1.885(2) . ? P1 C9 1.907(2) . ? P2 C17 1.828(2) . ? P2 C24 1.832(2) . ? P2 C8 1.8397(19) . ? O1 C18 1.367(2) . ? O1 C23 1.426(2) . ? O2 C25 1.367(3) . ? O2 C30 1.435(2) . ? C1 C2 1.505(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.399(3) . ? C2 C3 1.403(3) . ? C3 C4 1.380(3) . ? C3 H3 0.9500 . ? C4 C5 1.379(3) . ? C4 H4 0.9500 . ? C5 C6 1.386(3) . ? C5 H5 0.9500 . ? C6 C7 1.397(3) . ? C6 H6 0.9500 . ? C7 C8 1.510(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C11 1.534(3) . ? C9 C12 1.538(3) . ? C9 C10 1.539(3) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C15 1.536(3) . ? C13 C16 1.535(3) . ? C13 C14 1.540(3) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C22 1.393(3) . ? C17 C18 1.411(3) . ? C18 C19 1.390(3) . ? C19 C20 1.395(3) . ? C19 H19 0.9500 . ? C20 C21 1.380(3) . ? C20 H20 0.9500 . ? C21 C22 1.391(3) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C29 1.398(3) . ? C24 C25 1.407(3) . ? C25 C26 1.396(3) . ? C26 C27 1.381(3) . ? C26 H26 0.9500 . ? C27 C28 1.385(3) . ? C27 H27 0.9500 . ? C28 C29 1.391(3) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C31 Pt1 P2 83.30(5) . . ? C31 Pt1 P1 173.90(5) . . ? P2 Pt1 P1 101.954(18) . . ? C31 Pt1 Cl1 82.49(5) . . ? P2 Pt1 Cl1 164.043(19) . . ? P1 Pt1 Cl1 92.658(17) . . ? C1 P1 C13 103.98(9) . . ? C1 P1 C9 96.89(9) . . ? C13 P1 C9 110.69(9) . . ? C1 P1 Pt1 118.68(6) . . ? C13 P1 Pt1 111.05(6) . . ? C9 P1 Pt1 114.39(7) . . ? C17 P2 C24 104.60(9) . . ? C17 P2 C8 103.67(9) . . ? C24 P2 C8 103.69(9) . . ? C17 P2 Pt1 114.26(7) . . ? C24 P2 Pt1 110.11(7) . . ? C8 P2 Pt1 119.08(7) . . ? C18 O1 C23 118.73(16) . . ? C25 O2 C30 116.66(16) . . ? C2 C1 P1 121.60(13) . . ? C2 C1 H1A 106.9 . . ? P1 C1 H1A 106.9 . . ? C2 C1 H1B 106.9 . . ? P1 C1 H1B 106.9 . . ? H1A C1 H1B 106.7 . . ? C7 C2 C3 118.93(18) . . ? C7 C2 C1 122.31(17) . . ? C3 C2 C1 118.55(18) . . ? C4 C3 C2 121.4(2) . . ? C4 C3 H3 119.3 . . ? C2 C3 H3 119.3 . . ? C3 C4 C5 119.56(19) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? C4 C5 C6 119.86(19) . . ? C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? C5 C6 C7 121.4(2) . . ? C5 C6 H6 119.3 . . ? C7 C6 H6 119.3 . . ? C6 C7 C2 118.75(18) . . ? C6 C7 C8 119.93(18) . . ? C2 C7 C8 121.27(17) . . ? C7 C8 P2 114.18(13) . . ? C7 C8 H8A 108.7 . . ? P2 C8 H8A 108.7 . . ? C7 C8 H8B 108.7 . . ? P2 C8 H8B 108.7 . . ? H8A C8 H8B 107.6 . . ? C11 C9 C12 109.19(17) . . ? C11 C9 C10 107.65(17) . . ? C12 C9 C10 108.24(17) . . ? C11 C9 P1 112.82(14) . . ? C12 C9 P1 104.38(13) . . ? C10 C9 P1 114.37(14) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C15 C13 C16 108.51(17) . . ? C15 C13 C14 110.13(17) . . ? C16 C13 C14 106.34(16) . . ? C15 C13 P1 113.11(13) . . ? C16 C13 P1 111.45(14) . . ? C14 C13 P1 107.09(13) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C22 C17 C18 118.15(18) . . ? C22 C17 P2 118.88(15) . . ? C18 C17 P2 122.90(15) . . ? O1 C18 C19 123.80(18) . . ? O1 C18 C17 116.07(17) . . ? C19 C18 C17 120.13(18) . . ? C18 C19 C20 120.08(19) . . ? C18 C19 H19 120.0 . . ? C20 C19 H19 120.0 . . ? C21 C20 C19 120.70(19) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C20 C21 C22 118.96(19) . . ? C20 C21 H21 120.5 . . ? C22 C21 H21 120.5 . . ? C17 C22 C21 121.97(19) . . ? C17 C22 H22 119.0 . . ? C21 C22 H22 119.0 . . ? O1 C23 H23A 109.5 . . ? O1 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? O1 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C29 C24 C25 117.93(18) . . ? C29 C24 P2 121.70(15) . . ? C25 C24 P2 119.94(15) . . ? O2 C25 C26 123.60(19) . . ? O2 C25 C24 116.20(18) . . ? C26 C25 C24 120.20(19) . . ? C27 C26 C25 120.3(2) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C26 C27 C28 120.6(2) . . ? C26 C27 H27 119.7 . . ? C28 C27 H27 119.7 . . ? C27 C28 C29 119.0(2) . . ? C27 C28 H28 120.5 . . ? C29 C28 H28 120.5 . . ? C28 C29 C24 121.9(2) . . ? C28 C29 H29 119.1 . . ? C24 C29 H29 119.1 . . ? O2 C30 H30A 109.5 . . ? O2 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? O2 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? Pt1 C31 H31A 109.5 . . ? Pt1 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? Pt1 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C31 Pt1 P1 C1 -156.4(5) . . . . ? P2 Pt1 P1 C1 -7.16(7) . . . . ? Cl1 Pt1 P1 C1 166.39(7) . . . . ? C31 Pt1 P1 C13 -36.0(5) . . . . ? P2 Pt1 P1 C13 113.22(7) . . . . ? Cl1 Pt1 P1 C13 -73.23(7) . . . . ? C31 Pt1 P1 C9 90.2(5) . . . . ? P2 Pt1 P1 C9 -120.61(7) . . . . ? Cl1 Pt1 P1 C9 52.94(7) . . . . ? C31 Pt1 P2 C17 70.75(9) . . . . ? P1 Pt1 P2 C17 -106.11(7) . . . . ? Cl1 Pt1 P2 C17 97.99(9) . . . . ? C31 Pt1 P2 C24 -46.60(9) . . . . ? P1 Pt1 P2 C24 136.54(7) . . . . ? Cl1 Pt1 P2 C24 -19.36(10) . . . . ? C31 Pt1 P2 C8 -166.06(9) . . . . ? P1 Pt1 P2 C8 17.08(7) . . . . ? Cl1 Pt1 P2 C8 -138.83(9) . . . . ? C13 P1 C1 C2 -67.89(17) . . . . ? C9 P1 C1 C2 178.73(16) . . . . ? Pt1 P1 C1 C2 56.04(17) . . . . ? P1 C1 C2 C7 -78.6(2) . . . . ? P1 C1 C2 C3 106.82(19) . . . . ? C7 C2 C3 C4 3.6(3) . . . . ? C1 C2 C3 C4 178.41(18) . . . . ? C2 C3 C4 C5 -1.2(3) . . . . ? C3 C4 C5 C6 -2.0(3) . . . . ? C4 C5 C6 C7 2.8(3) . . . . ? C5 C6 C7 C2 -0.4(3) . . . . ? C5 C6 C7 C8 -178.01(18) . . . . ? C3 C2 C7 C6 -2.7(3) . . . . ? C1 C2 C7 C6 -177.32(17) . . . . ? C3 C2 C7 C8 174.82(17) . . . . ? C1 C2 C7 C8 0.2(3) . . . . ? C6 C7 C8 P2 -95.55(19) . . . . ? C2 C7 C8 P2 86.94(19) . . . . ? C17 P2 C8 C7 51.87(16) . . . . ? C24 P2 C8 C7 160.91(14) . . . . ? Pt1 P2 C8 C7 -76.39(15) . . . . ? C1 P1 C9 C11 153.51(15) . . . . ? C13 P1 C9 C11 45.70(17) . . . . ? Pt1 P1 C9 C11 -80.65(15) . . . . ? C1 P1 C9 C12 -88.07(15) . . . . ? C13 P1 C9 C12 164.12(13) . . . . ? Pt1 P1 C9 C12 37.77(15) . . . . ? C1 P1 C9 C10 30.02(16) . . . . ? C13 P1 C9 C10 -77.79(16) . . . . ? Pt1 P1 C9 C10 155.85(12) . . . . ? C1 P1 C13 C15 -53.76(16) . . . . ? C9 P1 C13 C15 49.31(17) . . . . ? Pt1 P1 C13 C15 177.50(13) . . . . ? C1 P1 C13 C16 -176.34(14) . . . . ? C9 P1 C13 C16 -73.27(16) . . . . ? Pt1 P1 C13 C16 54.93(15) . . . . ? C1 P1 C13 C14 67.75(15) . . . . ? C9 P1 C13 C14 170.82(13) . . . . ? Pt1 P1 C13 C14 -60.99(14) . . . . ? C24 P2 C17 C22 125.10(16) . . . . ? C8 P2 C17 C22 -126.54(16) . . . . ? Pt1 P2 C17 C22 4.63(18) . . . . ? C24 P2 C17 C18 -57.92(18) . . . . ? C8 P2 C17 C18 50.44(18) . . . . ? Pt1 P2 C17 C18 -178.40(14) . . . . ? C23 O1 C18 C19 3.0(3) . . . . ? C23 O1 C18 C17 -176.88(18) . . . . ? C22 C17 C18 O1 -179.43(17) . . . . ? P2 C17 C18 O1 3.6(2) . . . . ? C22 C17 C18 C19 0.7(3) . . . . ? P2 C17 C18 C19 -176.31(15) . . . . ? O1 C18 C19 C20 179.63(18) . . . . ? C17 C18 C19 C20 -0.5(3) . . . . ? C18 C19 C20 C21 -0.2(3) . . . . ? C19 C20 C21 C22 0.8(3) . . . . ? C18 C17 C22 C21 -0.1(3) . . . . ? P2 C17 C22 C21 176.98(15) . . . . ? C20 C21 C22 C17 -0.6(3) . . . . ? C17 P2 C24 C29 -13.87(19) . . . . ? C8 P2 C24 C29 -122.22(17) . . . . ? Pt1 P2 C24 C29 109.33(16) . . . . ? C17 P2 C24 C25 173.70(16) . . . . ? C8 P2 C24 C25 65.35(18) . . . . ? Pt1 P2 C24 C25 -63.10(17) . . . . ? C30 O2 C25 C26 -10.1(3) . . . . ? C30 O2 C25 C24 169.49(18) . . . . ? C29 C24 C25 O2 -178.55(17) . . . . ? P2 C24 C25 O2 -5.8(2) . . . . ? C29 C24 C25 C26 1.0(3) . . . . ? P2 C24 C25 C26 173.75(15) . . . . ? O2 C25 C26 C27 178.75(19) . . . . ? C24 C25 C26 C27 -0.8(3) . . . . ? C25 C26 C27 C28 -0.1(3) . . . . ? C26 C27 C28 C29 0.8(3) . . . . ? C27 C28 C29 C24 -0.6(3) . . . . ? C25 C24 C29 C28 -0.4(3) . . . . ? P2 C24 C29 C28 -172.94(16) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.571 _refine_diff_density_min -0.897 _refine_diff_density_rms 0.074 data_4h _database_code_depnum_ccdc_archive 'CCDC 847224' #TrackingRef '- all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H48 O3 P2 Pt' _chemical_formula_sum 'C28 H48 O3 P2 Pt' _chemical_formula_weight 689.69 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_s-ace_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.0593(3) _cell_length_b 14.6253(3) _cell_length_c 17.0475(4) _cell_angle_alpha 90.00 _cell_angle_beta 103.394(1) _cell_angle_gamma 90.00 _cell_volume 2924.90(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5186 _cell_measurement_theta_min 3.768 _cell_measurement_theta_max 70.0745 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.566 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1392 _exptl_absorpt_coefficient_mu 10.205 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.0176 _exptl_absorpt_correction_T_max 0.1688 _exptl_absorpt_process_details 'SADABS V2008/1' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Proteum with CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 22152 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_av_sigmaI/netI 0.0325 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.77 _diffrn_reflns_theta_max 70.21 _reflns_number_total 5322 _reflns_number_gt 4704 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART v5.625 (Bruker-AXS, 1997-2001)' _computing_cell_refinement 'SMART v5.625 (Bruker-AXS, 1997-2001)' _computing_data_reduction 'SAINT v7.06A (Bruker-AXS, 1997-2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.3014P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5322 _refine_ls_number_parameters 359 _refine_ls_number_restraints 16 _refine_ls_R_factor_all 0.0362 _refine_ls_R_factor_gt 0.0310 _refine_ls_wR_factor_ref 0.0836 _refine_ls_wR_factor_gt 0.0795 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.609803(13) 0.858256(9) 0.704431(10) 0.03181(8) Uani 1 1 d . A . P1 P 0.43922(7) 0.78981(6) 0.63432(6) 0.0322(2) Uani 1 1 d D . . P2 P 0.72925(7) 0.73423(6) 0.73312(6) 0.0320(2) Uani 1 1 d . . . O1 O 0.9447(2) 0.80595(19) 0.76695(18) 0.0416(7) Uani 1 1 d . . . O2 O 0.8511(2) 0.62511(19) 0.85412(19) 0.0378(6) Uani 1 1 d . . . O3 O 1.0244(2) 0.7042(2) 0.8708(2) 0.0452(7) Uani 1 1 d . . . C1 C 0.4440(3) 0.6678(3) 0.6032(3) 0.0343(8) Uani 1 1 d . A . H1A H 0.4484 0.6300 0.6520 0.041 Uiso 1 1 calc R . . H1B H 0.3697 0.6540 0.5661 0.041 Uiso 1 1 calc R . . C2 C 0.5358(3) 0.6335(2) 0.5631(3) 0.0348(9) Uani 1 1 d . . . C3 C 0.5106(4) 0.6174(3) 0.4796(3) 0.0395(9) Uani 1 1 d . A . H3 H 0.4378 0.6343 0.4481 0.047 Uiso 1 1 calc R . . C4 C 0.5882(4) 0.5778(3) 0.4417(3) 0.0415(9) Uani 1 1 d . . . H4 H 0.5699 0.5701 0.3849 0.050 Uiso 1 1 calc R A . C5 C 0.6931(4) 0.5493(3) 0.4874(3) 0.0433(10) Uani 1 1 d . A . H5 H 0.7468 0.5211 0.4622 0.052 Uiso 1 1 calc R . . C6 C 0.7184(3) 0.5625(3) 0.5698(3) 0.0405(9) Uani 1 1 d . . . H6 H 0.7894 0.5411 0.6011 0.049 Uiso 1 1 calc R A . C7 C 0.6429(3) 0.6064(2) 0.6089(3) 0.0338(8) Uani 1 1 d . A . C8 C 0.6746(3) 0.6193(3) 0.6989(3) 0.0343(8) Uani 1 1 d . A . H8A H 0.7334 0.5736 0.7225 0.041 Uiso 1 1 calc R . . H8B H 0.6066 0.6067 0.7205 0.041 Uiso 1 1 calc R . . C9 C 0.3802(3) 0.8483(3) 0.5334(3) 0.0365(9) Uani 1 1 d . A . C10 C 0.2832(4) 0.7966(3) 0.4778(3) 0.0419(9) Uani 1 1 d . . . H10A H 0.2195 0.7901 0.5041 0.063 Uiso 1 1 calc R A . H10B H 0.3098 0.7359 0.4662 0.063 Uiso 1 1 calc R . . H10C H 0.2578 0.8306 0.4273 0.063 Uiso 1 1 calc R . . C11 C 0.4829(4) 0.8553(3) 0.4943(3) 0.0480(11) Uani 1 1 d . . . H11A H 0.5087 0.7937 0.4844 0.072 Uiso 1 1 calc R A . H11B H 0.5449 0.8882 0.5306 0.072 Uiso 1 1 calc R . . H11C H 0.4603 0.8883 0.4431 0.072 Uiso 1 1 calc R . . C12 C 0.3368(4) 0.9461(3) 0.5398(3) 0.0477(10) Uani 1 1 d . . . H12A H 0.3141 0.9731 0.4858 0.072 Uiso 1 1 calc R A . H12B H 0.3976 0.9831 0.5732 0.072 Uiso 1 1 calc R . . H12C H 0.2711 0.9447 0.5644 0.072 Uiso 1 1 calc R . . C13A C 0.3146(10) 0.7731(8) 0.6858(9) 0.036(3) Uani 0.569(15) 1 d PD A 1 C14A C 0.2331(7) 0.6938(8) 0.6554(6) 0.043(2) Uani 0.569(15) 1 d PD A 1 H14A H 0.1738 0.6917 0.6861 0.065 Uiso 0.569(15) 1 calc PR A 1 H14B H 0.2757 0.6361 0.6625 0.065 Uiso 0.569(15) 1 calc PR A 1 H14C H 0.1977 0.7027 0.5981 0.065 Uiso 0.569(15) 1 calc PR A 1 C15A C 0.2398(9) 0.8575(5) 0.6847(7) 0.056(3) Uani 0.569(15) 1 d PD A 1 H15A H 0.1966 0.8691 0.6294 0.084 Uiso 0.569(15) 1 calc PR A 1 H15B H 0.2879 0.9104 0.7045 0.084 Uiso 0.569(15) 1 calc PR A 1 H15C H 0.1867 0.8470 0.7195 0.084 Uiso 0.569(15) 1 calc PR A 1 C16A C 0.3752(19) 0.7498(17) 0.7731(11) 0.049(5) Uani 0.569(15) 1 d PD A 1 H16A H 0.4279 0.7993 0.7954 0.074 Uiso 0.569(15) 1 calc PR A 1 H16B H 0.4178 0.6926 0.7739 0.074 Uiso 0.569(15) 1 calc PR A 1 H16C H 0.3185 0.7427 0.8055 0.074 Uiso 0.569(15) 1 calc PR A 1 C13B C 0.3339(12) 0.7850(11) 0.7033(10) 0.031(4) Uani 0.431(15) 1 d PD A 2 C14B C 0.2197(11) 0.7452(13) 0.6586(8) 0.050(3) Uani 0.431(15) 1 d PD A 2 H14D H 0.1671 0.7440 0.6946 0.075 Uiso 0.431(15) 1 calc PR A 2 H14E H 0.2311 0.6828 0.6409 0.075 Uiso 0.431(15) 1 calc PR A 2 H14F H 0.1875 0.7832 0.6114 0.075 Uiso 0.431(15) 1 calc PR A 2 C15B C 0.3077(9) 0.8769(6) 0.7375(7) 0.038(3) Uani 0.431(15) 1 d PD A 2 H15D H 0.2847 0.9210 0.6935 0.056 Uiso 0.431(15) 1 calc PR A 2 H15E H 0.3758 0.8994 0.7757 0.056 Uiso 0.431(15) 1 calc PR A 2 H15F H 0.2456 0.8693 0.7653 0.056 Uiso 0.431(15) 1 calc PR A 2 C16B C 0.390(3) 0.727(2) 0.7763(16) 0.053(7) Uani 0.431(15) 1 d PD A 2 H16D H 0.4673 0.7486 0.7986 0.079 Uiso 0.431(15) 1 calc PR A 2 H16E H 0.3920 0.6628 0.7597 0.079 Uiso 0.431(15) 1 calc PR A 2 H16F H 0.3451 0.7316 0.8175 0.079 Uiso 0.431(15) 1 calc PR A 2 C17 C 0.8778(4) 0.7658(3) 0.6305(3) 0.0453(10) Uani 1 1 d . . . H17A H 0.8396 0.8252 0.6196 0.068 Uiso 1 1 calc R A . H17B H 0.8368 0.7203 0.5923 0.068 Uiso 1 1 calc R . . H17C H 0.9563 0.7711 0.6242 0.068 Uiso 1 1 calc R . . C18 C 0.8788(3) 0.7364(3) 0.7151(3) 0.0394(9) Uani 1 1 d . A . C19 C 0.9394(3) 0.6458(3) 0.7399(3) 0.0401(10) Uani 1 1 d . . . H19A H 0.8933 0.5951 0.7105 0.048 Uiso 1 1 calc R A . H19B H 1.0141 0.6459 0.7252 0.048 Uiso 1 1 calc R . . C20 C 0.9572(3) 0.6304(3) 0.8305(3) 0.0418(10) Uani 1 1 d . A . C21 C 1.0195(4) 0.5430(3) 0.8600(3) 0.0507(11) Uani 1 1 d . . . H21A H 1.0907 0.5403 0.8418 0.076 Uiso 1 1 calc R A . H21B H 0.9716 0.4905 0.8383 0.076 Uiso 1 1 calc R . . H21C H 1.0366 0.5413 0.9191 0.076 Uiso 1 1 calc R . . C22 C 0.6877(3) 0.6916(3) 0.8859(3) 0.0392(9) Uani 1 1 d . . . H22A H 0.6404 0.6408 0.8594 0.059 Uiso 1 1 calc R A . H22B H 0.6409 0.7468 0.8827 0.059 Uiso 1 1 calc R . . H22C H 0.7195 0.6761 0.9426 0.059 Uiso 1 1 calc R . . C23 C 0.7835(3) 0.7083(3) 0.8443(3) 0.0363(8) Uani 1 1 d . A . C24 C 0.8588(3) 0.7873(3) 0.8828(3) 0.0385(9) Uani 1 1 d . . . H24A H 0.8787 0.7799 0.9421 0.046 Uiso 1 1 calc R A . H24B H 0.8169 0.8456 0.8698 0.046 Uiso 1 1 calc R . . C25 C 0.9677(3) 0.7897(3) 0.8513(3) 0.0425(9) Uani 1 1 d . A . C26 C 1.0491(4) 0.8640(3) 0.8898(3) 0.0533(12) Uani 1 1 d . . . H26A H 1.1187 0.8605 0.8696 0.080 Uiso 1 1 calc R A . H26B H 1.0682 0.8560 0.9485 0.080 Uiso 1 1 calc R . . H26C H 1.0131 0.9239 0.8764 0.080 Uiso 1 1 calc R . . C27 C 0.7460(4) 0.9496(3) 0.7477(3) 0.0490(11) Uani 1 1 d . . . H27A H 0.7361 1.0045 0.7139 0.074 Uiso 1 1 calc R A . H27B H 0.8182 0.9199 0.7460 0.074 Uiso 1 1 calc R . . H27C H 0.7468 0.9668 0.8034 0.074 Uiso 1 1 calc R . . C28 C 0.5222(4) 0.9820(3) 0.7084(3) 0.0529(12) Uani 1 1 d . . . H28A H 0.5476 1.0095 0.7620 0.079 Uiso 1 1 calc R A . H28B H 0.4401 0.9700 0.6975 0.079 Uiso 1 1 calc R . . H28C H 0.5382 1.0240 0.6676 0.079 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.04012(11) 0.02554(11) 0.03163(13) 0.00052(6) 0.01209(7) -0.00024(5) P1 0.0319(4) 0.0303(4) 0.0367(6) 0.0035(4) 0.0127(4) 0.0017(4) P2 0.0299(4) 0.0288(4) 0.0392(6) -0.0031(4) 0.0119(4) -0.0029(3) O1 0.0375(13) 0.0433(15) 0.0455(19) -0.0071(13) 0.0128(12) -0.0111(12) O2 0.0320(13) 0.0368(13) 0.0449(18) -0.0016(12) 0.0095(12) 0.0018(11) O3 0.0323(13) 0.0481(16) 0.0522(19) -0.0064(14) 0.0037(12) -0.0013(12) C1 0.0326(17) 0.0320(17) 0.037(2) 0.0027(17) 0.0065(15) -0.0030(15) C2 0.0364(19) 0.0253(16) 0.043(3) 0.0016(15) 0.0092(17) -0.0049(14) C3 0.045(2) 0.0321(18) 0.041(3) 0.0021(17) 0.0097(18) -0.0043(17) C4 0.054(2) 0.0343(19) 0.038(2) -0.0041(18) 0.0161(18) -0.0082(18) C5 0.049(2) 0.0331(19) 0.053(3) -0.0107(18) 0.022(2) -0.0087(17) C6 0.0346(18) 0.0344(19) 0.053(3) -0.0079(18) 0.0110(17) -0.0025(16) C7 0.0357(18) 0.0259(17) 0.042(2) -0.0023(16) 0.0135(16) -0.0043(14) C8 0.0297(17) 0.0292(16) 0.044(2) -0.0031(16) 0.0077(15) 0.0004(14) C9 0.0350(19) 0.0344(19) 0.040(2) 0.0036(16) 0.0086(17) -0.0004(15) C10 0.049(2) 0.043(2) 0.033(2) 0.0001(18) 0.0099(18) -0.0025(18) C11 0.047(2) 0.055(3) 0.046(3) 0.021(2) 0.017(2) 0.0041(19) C12 0.058(2) 0.037(2) 0.041(3) 0.0026(18) -0.004(2) 0.0063(19) C13A 0.038(6) 0.036(5) 0.037(7) 0.005(5) 0.014(5) 0.002(4) C14A 0.033(4) 0.043(5) 0.056(6) 0.006(5) 0.016(3) -0.010(4) C15A 0.062(6) 0.050(5) 0.069(8) 0.006(4) 0.043(6) 0.007(4) C16A 0.038(6) 0.068(12) 0.042(8) -0.009(6) 0.008(5) -0.011(8) C13B 0.025(5) 0.041(7) 0.029(9) -0.005(5) 0.010(6) -0.003(5) C14B 0.044(7) 0.055(9) 0.053(8) -0.008(7) 0.016(5) -0.019(6) C15B 0.041(5) 0.039(5) 0.036(7) 0.003(4) 0.016(5) 0.004(4) C16B 0.059(11) 0.067(14) 0.042(10) 0.019(8) 0.031(7) 0.014(8) C17 0.041(2) 0.054(2) 0.045(3) -0.005(2) 0.0194(19) -0.0092(19) C18 0.0343(18) 0.041(2) 0.045(3) -0.0088(18) 0.0141(17) -0.0070(16) C19 0.0285(18) 0.047(2) 0.047(3) -0.0089(18) 0.0132(17) -0.0031(15) C20 0.0282(18) 0.043(2) 0.054(3) -0.0090(19) 0.0100(17) -0.0023(16) C21 0.0352(19) 0.050(2) 0.065(3) -0.006(2) 0.0087(19) 0.0046(18) C22 0.0403(19) 0.0361(19) 0.043(2) 0.0008(18) 0.0122(17) 0.0008(16) C23 0.0386(19) 0.0291(17) 0.041(2) -0.0006(16) 0.0094(16) 0.0002(15) C24 0.042(2) 0.038(2) 0.035(2) -0.0027(17) 0.0089(17) -0.0030(16) C25 0.041(2) 0.045(2) 0.042(3) -0.0035(19) 0.0096(17) -0.0056(18) C26 0.046(2) 0.053(3) 0.058(3) -0.009(2) 0.007(2) -0.0120(19) C27 0.063(3) 0.033(2) 0.053(3) -0.0036(19) 0.018(2) -0.0141(19) C28 0.075(3) 0.035(2) 0.040(3) -0.0048(19) -0.004(2) 0.023(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C28 2.104(4) . ? Pt1 C27 2.114(4) . ? Pt1 P2 2.2974(9) . ? Pt1 P1 2.3502(10) . ? P1 C1 1.867(4) . ? P1 C9 1.906(4) . ? P1 C13B 1.921(12) . ? P1 C13A 1.923(10) . ? P2 C8 1.849(4) . ? P2 C23 1.895(4) . ? P2 C18 1.898(4) . ? O1 C25 1.420(6) . ? O1 C18 1.456(5) . ? O2 C20 1.429(5) . ? O2 C23 1.452(4) . ? O3 C20 1.427(5) . ? O3 C25 1.427(5) . ? C1 C2 1.514(6) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.403(6) . ? C2 C3 1.406(6) . ? C3 C4 1.380(6) . ? C3 H3 0.9500 . ? C4 C5 1.386(6) . ? C4 H4 0.9500 . ? C5 C6 1.382(7) . ? C5 H5 0.9500 . ? C6 C7 1.403(5) . ? C6 H6 0.9500 . ? C7 C8 1.505(6) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.525(6) . ? C9 C12 1.537(5) . ? C9 C11 1.538(6) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13A C15A 1.526(11) . ? C13A C14A 1.532(11) . ? C13A C16A 1.537(12) . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C16A H16A 0.9800 . ? C16A H16B 0.9800 . ? C16A H16C 0.9800 . ? C13B C14B 1.527(12) . ? C13B C15B 1.527(12) . ? C13B C16B 1.529(14) . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C16B H16D 0.9800 . ? C16B H16E 0.9800 . ? C16B H16F 0.9800 . ? C17 C18 1.503(6) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.526(6) . ? C19 C20 1.526(7) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.509(6) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.510(5) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.520(5) . ? C24 C25 1.530(6) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.509(6) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C28 Pt1 C27 78.48(19) . . ? C28 Pt1 P2 165.18(13) . . ? C27 Pt1 P2 91.52(13) . . ? C28 Pt1 P1 89.77(14) . . ? C27 Pt1 P1 164.76(14) . . ? P2 Pt1 P1 101.76(3) . . ? C1 P1 C9 101.64(19) . . ? C1 P1 C13B 102.0(5) . . ? C9 P1 C13B 114.1(6) . . ? C1 P1 C13A 95.0(4) . . ? C9 P1 C13A 107.5(5) . . ? C13B P1 C13A 11.2(7) . . ? C1 P1 Pt1 118.08(12) . . ? C9 P1 Pt1 111.58(12) . . ? C13B P1 Pt1 109.2(5) . . ? C13A P1 Pt1 120.4(5) . . ? C8 P2 C23 98.55(18) . . ? C8 P2 C18 104.30(17) . . ? C23 P2 C18 92.54(18) . . ? C8 P2 Pt1 119.37(12) . . ? C23 P2 Pt1 115.16(12) . . ? C18 P2 Pt1 121.62(14) . . ? C25 O1 C18 116.7(3) . . ? C20 O2 C23 115.9(3) . . ? C20 O3 C25 111.2(3) . . ? C2 C1 P1 121.2(3) . . ? C2 C1 H1A 107.0 . . ? P1 C1 H1A 107.0 . . ? C2 C1 H1B 107.0 . . ? P1 C1 H1B 107.0 . . ? H1A C1 H1B 106.8 . . ? C7 C2 C3 118.1(4) . . ? C7 C2 C1 121.2(4) . . ? C3 C2 C1 120.3(4) . . ? C4 C3 C2 122.2(4) . . ? C4 C3 H3 118.9 . . ? C2 C3 H3 118.9 . . ? C3 C4 C5 119.5(4) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? C6 C5 C4 119.1(4) . . ? C6 C5 H5 120.4 . . ? C4 C5 H5 120.4 . . ? C5 C6 C7 122.2(4) . . ? C5 C6 H6 118.9 . . ? C7 C6 H6 118.9 . . ? C2 C7 C6 118.7(4) . . ? C2 C7 C8 121.1(3) . . ? C6 C7 C8 120.1(4) . . ? C7 C8 P2 115.1(3) . . ? C7 C8 H8A 108.5 . . ? P2 C8 H8A 108.5 . . ? C7 C8 H8B 108.5 . . ? P2 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C10 C9 C12 106.3(3) . . ? C10 C9 C11 110.1(4) . . ? C12 C9 C11 106.9(3) . . ? C10 C9 P1 114.3(3) . . ? C12 C9 P1 114.6(3) . . ? C11 C9 P1 104.5(3) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C15A C13A C14A 106.1(9) . . ? C15A C13A C16A 109.7(14) . . ? C14A C13A C16A 106.5(11) . . ? C15A C13A P1 114.5(7) . . ? C14A C13A P1 116.8(7) . . ? C16A C13A P1 102.9(12) . . ? C14B C13B C15B 106.4(11) . . ? C14B C13B C16B 111.7(18) . . ? C15B C13B C16B 105.6(16) . . ? C14B C13B P1 110.9(10) . . ? C15B C13B P1 115.3(9) . . ? C16B C13B P1 106.9(15) . . ? C13B C14B H14D 109.5 . . ? C13B C14B H14E 109.5 . . ? H14D C14B H14E 109.5 . . ? C13B C14B H14F 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? C13B C15B H15D 109.5 . . ? C13B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C13B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? C13B C16B H16D 109.5 . . ? C13B C16B H16E 109.5 . . ? H16D C16B H16E 109.5 . . ? C13B C16B H16F 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? C18 C17 H17A 109.5 . . ? C18 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C18 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O1 C18 C17 105.4(3) . . ? O1 C18 C19 106.2(3) . . ? C17 C18 C19 114.3(4) . . ? O1 C18 P2 108.6(3) . . ? C17 C18 P2 111.3(3) . . ? C19 C18 P2 110.6(3) . . ? C20 C19 C18 110.8(3) . . ? C20 C19 H19A 109.5 . . ? C18 C19 H19A 109.5 . . ? C20 C19 H19B 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 108.1 . . ? O3 C20 O2 110.6(3) . . ? O3 C20 C21 107.3(3) . . ? O2 C20 C21 105.6(4) . . ? O3 C20 C19 107.9(3) . . ? O2 C20 C19 111.6(3) . . ? C21 C20 C19 113.8(4) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 H22A 109.5 . . ? C23 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C23 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O2 C23 C22 106.3(3) . . ? O2 C23 C24 108.9(3) . . ? C22 C23 C24 111.5(3) . . ? O2 C23 P2 109.7(3) . . ? C22 C23 P2 112.2(3) . . ? C24 C23 P2 108.2(3) . . ? C23 C24 C25 110.0(3) . . ? C23 C24 H24A 109.7 . . ? C25 C24 H24A 109.7 . . ? C23 C24 H24B 109.7 . . ? C25 C24 H24B 109.7 . . ? H24A C24 H24B 108.2 . . ? O1 C25 O3 110.7(3) . . ? O1 C25 C26 106.0(4) . . ? O3 C25 C26 107.5(4) . . ? O1 C25 C24 112.1(3) . . ? O3 C25 C24 107.6(3) . . ? C26 C25 C24 112.9(4) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? Pt1 C27 H27A 109.5 . . ? Pt1 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? Pt1 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? Pt1 C28 H28A 109.5 . . ? Pt1 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? Pt1 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C28 Pt1 P1 C1 178.9(2) . . . . ? C27 Pt1 P1 C1 139.7(5) . . . . ? P2 Pt1 P1 C1 -10.45(15) . . . . ? C28 Pt1 P1 C9 61.7(2) . . . . ? C27 Pt1 P1 C9 22.5(5) . . . . ? P2 Pt1 P1 C9 -127.64(14) . . . . ? C28 Pt1 P1 C13B -65.3(6) . . . . ? C27 Pt1 P1 C13B -104.5(8) . . . . ? P2 Pt1 P1 C13B 105.3(6) . . . . ? C28 Pt1 P1 C13A -65.7(5) . . . . ? C27 Pt1 P1 C13A -104.9(7) . . . . ? P2 Pt1 P1 C13A 104.9(4) . . . . ? C28 Pt1 P2 C8 140.8(6) . . . . ? C27 Pt1 P2 C8 -172.1(2) . . . . ? P1 Pt1 P2 C8 0.40(16) . . . . ? C28 Pt1 P2 C23 23.9(6) . . . . ? C27 Pt1 P2 C23 70.98(19) . . . . ? P1 Pt1 P2 C23 -116.53(13) . . . . ? C28 Pt1 P2 C18 -86.4(6) . . . . ? C27 Pt1 P2 C18 -39.3(2) . . . . ? P1 Pt1 P2 C18 133.18(16) . . . . ? C9 P1 C1 C2 75.9(4) . . . . ? C13B P1 C1 C2 -166.1(6) . . . . ? C13A P1 C1 C2 -175.1(6) . . . . ? Pt1 P1 C1 C2 -46.5(4) . . . . ? P1 C1 C2 C7 84.5(4) . . . . ? P1 C1 C2 C3 -103.6(4) . . . . ? C7 C2 C3 C4 -1.3(6) . . . . ? C1 C2 C3 C4 -173.5(4) . . . . ? C2 C3 C4 C5 2.7(6) . . . . ? C3 C4 C5 C6 -1.0(6) . . . . ? C4 C5 C6 C7 -2.0(6) . . . . ? C3 C2 C7 C6 -1.6(5) . . . . ? C1 C2 C7 C6 170.5(3) . . . . ? C3 C2 C7 C8 -178.5(3) . . . . ? C1 C2 C7 C8 -6.4(5) . . . . ? C5 C6 C7 C2 3.3(6) . . . . ? C5 C6 C7 C8 -179.8(4) . . . . ? C2 C7 C8 P2 -83.6(4) . . . . ? C6 C7 C8 P2 99.5(4) . . . . ? C23 P2 C8 C7 -169.0(3) . . . . ? C18 P2 C8 C7 -74.1(3) . . . . ? Pt1 P2 C8 C7 65.7(3) . . . . ? C1 P1 C9 C10 42.0(3) . . . . ? C13B P1 C9 C10 -66.9(6) . . . . ? C13A P1 C9 C10 -57.1(5) . . . . ? Pt1 P1 C9 C10 168.8(3) . . . . ? C1 P1 C9 C12 165.0(3) . . . . ? C13B P1 C9 C12 56.1(6) . . . . ? C13A P1 C9 C12 65.9(5) . . . . ? Pt1 P1 C9 C12 -68.3(3) . . . . ? C1 P1 C9 C11 -78.4(3) . . . . ? C13B P1 C9 C11 172.7(5) . . . . ? C13A P1 C9 C11 -177.5(5) . . . . ? Pt1 P1 C9 C11 48.4(3) . . . . ? C1 P1 C13A C15A -150.7(9) . . . . ? C9 P1 C13A C15A -46.8(10) . . . . ? C13B P1 C13A C15A 80(4) . . . . ? Pt1 P1 C13A C15A 82.5(10) . . . . ? C1 P1 C13A C14A -25.9(10) . . . . ? C9 P1 C13A C14A 78.0(10) . . . . ? C13B P1 C13A C14A -155(5) . . . . ? Pt1 P1 C13A C14A -152.7(8) . . . . ? C1 P1 C13A C16A 90.3(11) . . . . ? C9 P1 C13A C16A -165.8(10) . . . . ? C13B P1 C13A C16A -39(4) . . . . ? Pt1 P1 C13A C16A -36.5(12) . . . . ? C1 P1 C13B C14B -57.1(13) . . . . ? C9 P1 C13B C14B 51.6(13) . . . . ? C13A P1 C13B C14B -5(4) . . . . ? Pt1 P1 C13B C14B 177.2(11) . . . . ? C1 P1 C13B C15B -178.1(10) . . . . ? C9 P1 C13B C15B -69.4(12) . . . . ? C13A P1 C13B C15B -126(5) . . . . ? Pt1 P1 C13B C15B 56.2(12) . . . . ? C1 P1 C13B C16B 64.8(16) . . . . ? C9 P1 C13B C16B 173.5(15) . . . . ? C13A P1 C13B C16B 117(5) . . . . ? Pt1 P1 C13B C16B -60.9(16) . . . . ? C25 O1 C18 C17 -174.3(3) . . . . ? C25 O1 C18 C19 -52.6(4) . . . . ? C25 O1 C18 P2 66.4(4) . . . . ? C8 P2 C18 O1 -158.0(3) . . . . ? C23 P2 C18 O1 -58.5(3) . . . . ? Pt1 P2 C18 O1 63.3(3) . . . . ? C8 P2 C18 C17 86.5(3) . . . . ? C23 P2 C18 C17 -174.0(3) . . . . ? Pt1 P2 C18 C17 -52.2(3) . . . . ? C8 P2 C18 C19 -41.8(3) . . . . ? C23 P2 C18 C19 57.7(3) . . . . ? Pt1 P2 C18 C19 179.5(2) . . . . ? O1 C18 C19 C20 53.0(4) . . . . ? C17 C18 C19 C20 168.8(3) . . . . ? P2 C18 C19 C20 -64.6(4) . . . . ? C25 O3 C20 O2 -60.8(5) . . . . ? C25 O3 C20 C21 -175.5(4) . . . . ? C25 O3 C20 C19 61.5(4) . . . . ? C23 O2 C20 O3 54.4(5) . . . . ? C23 O2 C20 C21 170.1(4) . . . . ? C23 O2 C20 C19 -65.7(4) . . . . ? C18 C19 C20 O3 -59.6(4) . . . . ? C18 C19 C20 O2 62.1(4) . . . . ? C18 C19 C20 C21 -178.5(3) . . . . ? C20 O2 C23 C22 -170.4(3) . . . . ? C20 O2 C23 C24 -50.2(5) . . . . ? C20 O2 C23 P2 68.1(4) . . . . ? C8 P2 C23 O2 47.7(3) . . . . ? C18 P2 C23 O2 -57.1(3) . . . . ? Pt1 P2 C23 O2 175.96(19) . . . . ? C8 P2 C23 C22 -70.1(3) . . . . ? C18 P2 C23 C22 -175.0(3) . . . . ? Pt1 P2 C23 C22 58.1(3) . . . . ? C8 P2 C23 C24 166.5(3) . . . . ? C18 P2 C23 C24 61.6(3) . . . . ? Pt1 P2 C23 C24 -65.3(3) . . . . ? O2 C23 C24 C25 51.4(4) . . . . ? C22 C23 C24 C25 168.3(3) . . . . ? P2 C23 C24 C25 -67.9(4) . . . . ? C18 O1 C25 O3 56.3(4) . . . . ? C18 O1 C25 C26 172.6(3) . . . . ? C18 O1 C25 C24 -63.9(4) . . . . ? C20 O3 C25 O1 -59.3(4) . . . . ? C20 O3 C25 C26 -174.7(4) . . . . ? C20 O3 C25 C24 63.5(4) . . . . ? C23 C24 C25 O1 63.0(4) . . . . ? C23 C24 C25 O3 -59.0(4) . . . . ? C23 C24 C25 C26 -177.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.955 _diffrn_reflns_theta_full 70.21 _diffrn_measured_fraction_theta_full 0.955 _refine_diff_density_max 1.697 _refine_diff_density_min -0.808 _refine_diff_density_rms 0.116