Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 #------------------------------------------------------------------------------ _audit_creation_date 2000-03-16 _audit_creation_method 'by teXsan v1.8' _audit_update_record ; 2000-03-16 - Report on C38 H32 P2 Pt by Anthony C. Willis for Steven H. Priver, Suresh K. Bhargava, Lee L. Welling and Martin A. Bennett 2000-03-16 - passes checkcif with no alerts 2007-02-15 - tidy up to new standards for publication ; _publ_requested_category ' FM ' _publ_contact_author_name 'Suresh Bhargava' _publ_contact_author_address ; School of Applied Sciences (Applied Chemistry) RMIT University GPO Box 2476V Melbourne Victoria 3001 AUSTRALIA ; _publ_contact_author_email SURESH.BHARGAVA@RMIT.EDU.AU loop_ _publ_author_name _publ_author_address M.A.Bennett ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; S.K.Bhargava ; School of Applied Sciences (Applied Chemistry) RMIT University, GPO Box 2476V, Melbourne, Victoria, 3001, Australia ; J.Messelhaeuser ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; S.H.Priver ; School of Applied Sciences (Applied Chemistry) RMIT University, GPO Box 2476V, Melbourne, Victoria, 3001, Australia ; ; L.L.Welling ; ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; _publ_section_title ; Ortho-metallated complexes of platinum(II) and diplatinum(I) containing the carbanions (2-diphenylphosphino)phenyl and (2-diphenylphosphino)-n-tolyl(n=5,6) ; _publ_section_references ; Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P., Garcia-Granda, S., Gould, R.O., Smits, J.M.M. and Smykalla, C. (1992). The DIRDIF program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K. (1999). maXus Computer Program for the Solution and Refinement of Crystal Structures. Nonius, The Netherlands, MacScience, Japan & The University of Glasgow. Otwinowski, Z. and Minor, W, (1997). In Methods in Enzymology, 276, edited by C.W. Carter, Jr. & R.M. Sweet pp. 307-326, New York:Academic Press. Coppens, P. (1970). The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis. Crystallographic Computing. F. R. Ahmed, S. R. Hall and C. P. Huber, eds., Munksgaard. Copenhagen. pp 255-270. ; _publ_section_figure_captions ; Figure 1. Thermal ellipsoid diagram of C38 H32 P2 Pt with labelling of selected atoms. Ellipsoids show 30 percent probability levels. Hydrogen atoms have been omitted for clarity. Figure 2. Unit cell diagram of C38 H32 P2 Pt projected down the a axis. Ellipsoids show 30 percent probability levels. Hydrogen atoms have been omitted for clarity. ; data_1_shp2_with_numabs _database_code_depnum_ccdc_archive 'CCDC 645529' #------------------------------------------------------------------------------ _computing_cell_refinement 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_data_collection KappaCCD _computing_data_reduction 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution ; DIRDIF92 PATTY (Beurskens, 1992) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #------------------------------------------------------------------------------ _cell_length_a 8.9749(1) _cell_length_b 9.0823(1) _cell_length_c 21.0062(3) _cell_angle_alpha 96.5555(8) _cell_angle_beta 96.9372(7) _cell_angle_gamma 109.3427(8) _cell_volume 1581.92(4) _cell_formula_units_Z 2 _cell_measurement_temperature 200.0 _cell_measurement_reflns_used 57226 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 30.034 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'diamond-shaped plate' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.565 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 745.71 _chemical_formula_analytical ? _chemical_formula_sum 'C38 H32 P2 Pt ' _chemical_formula_moiety 'C38 H32 P2 Pt ' _chemical_formula_structural ? _chemical_compound_source 'from RMITU' _exptl_crystal_F_000 736.00 _exptl_absorpt_coefficient_mu 4.543 # units are mm-1 # Absorption correction loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.120 -1 0 0 0.130 0 1 0 0.130 0 -1 0 0.130 0 0 1 0.040 0 0 -1 0.060 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.300 _exptl_absorpt_correction_T_max 0.653 _exptl_absorpt_process_details ; Gaussian integration (Coppens, 1970) ; #------------------------------------------------------------------------------ _diffrn_special_details ; CCD data collecting conditions- omega scans, crystal-detector distance 30mm, scans of 1.2 deg/frame at a rate of 12 sec/deg, multiple scan sets so over 97 percent of data collected with 2-fold redundancy or more. ; _diffrn_ambient_temperature 200.0 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector CCD _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ' \w scans' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 44162 _reflns_number_total 9261 _reflns_number_gt 7951 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.06134 _diffrn_reflns_av_sigmaI/netI 0.080 _diffrn_reflns_theta_full 30. _diffrn_measured_fraction_theta_max 1.0 _diffrn_measured_fraction_theta_full 1.0 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.93 _diffrn_reflns_theta_max 30.12 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 76 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 64 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; P 0 4 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Pt 0 2 -2.352 8.388 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Pt(1) 0.03419(1) 0.35743(1) 0.233835(6) 0.02434(4) 1.000 . Uani d ? P(1) 0.0156(1) 0.3690(1) 0.34268(5) 0.0274(2) 1.000 . Uani d ? P(2) -0.1521(1) 0.1473(1) 0.16262(5) 0.0242(2) 1.000 . Uani d ? C(1) 0.1794(4) 0.5534(4) 0.3529(2) 0.0294(9) 1.000 . Uani d ? C(2) 0.2088(4) 0.5560(4) 0.2887(2) 0.0279(8) 1.000 . Uani d ? C(3) 0.3398(5) 0.6785(4) 0.2776(2) 0.036(1) 1.000 . Uani d ? C(4) 0.4398(5) 0.7949(4) 0.3287(2) 0.040(1) 1.000 . Uani d ? C(5) 0.4049(5) 0.7894(5) 0.3918(2) 0.044(1) 1.000 . Uani d ? C(6) 0.2761(5) 0.6707(5) 0.4043(2) 0.039(1) 1.000 . Uani d ? C(7) 0.5866(6) 0.9221(6) 0.3167(3) 0.068(2) 1.000 . Uani d ? C(8) 0.0731(4) 0.2388(4) 0.3921(2) 0.0292(9) 1.000 . Uani d ? C(9) 0.0630(5) 0.0918(5) 0.3607(2) 0.043(1) 1.000 . Uani d ? C(10) 0.1169(6) -0.0075(5) 0.3953(3) 0.056(1) 1.000 . Uani d ? C(11) 0.1789(6) 0.0381(6) 0.4603(3) 0.055(1) 1.000 . Uani d ? C(12) 0.1877(6) 0.1833(6) 0.4918(2) 0.051(1) 1.000 . Uani d ? C(13) 0.1353(5) 0.2836(5) 0.4579(2) 0.041(1) 1.000 . Uani d ? C(14) -0.1586(4) 0.3973(4) 0.3702(2) 0.034(1) 1.000 . Uani d ? C(15) -0.2171(6) 0.5019(6) 0.3411(3) 0.055(2) 1.000 . Uani d ? C(16) -0.3655(8) 0.5098(8) 0.3525(3) 0.076(2) 1.000 . Uani d ? C(17) -0.4504(6) 0.4197(8) 0.3919(3) 0.073(2) 1.000 . Uani d ? C(18) -0.3939(5) 0.3167(7) 0.4211(3) 0.061(2) 1.000 . Uani d ? C(19) -0.2468(5) 0.3066(5) 0.4104(2) 0.042(1) 1.000 . Uani d ? C(20) -0.0381(4) 0.2308(4) 0.1017(2) 0.0258(8) 1.000 . Uani d ? C(21) 0.0670(4) 0.3721(4) 0.1392(2) 0.0263(8) 1.000 . Uani d ? C(22) 0.1685(4) 0.4782(4) 0.1066(2) 0.0307(9) 1.000 . Uani d ? C(23) 0.1695(4) 0.4421(5) 0.0408(2) 0.034(1) 1.000 . Uani d ? C(24) 0.0661(5) 0.2949(5) 0.0060(2) 0.037(1) 1.000 . Uani d ? C(25) -0.0397(4) 0.1882(4) 0.0358(2) 0.0339(9) 1.000 . Uani d ? C(26) 0.2798(5) 0.5580(6) 0.0064(2) 0.049(1) 1.000 . Uani d ? C(27) -0.3524(4) 0.1537(4) 0.1439(2) 0.0278(9) 1.000 . Uani d ? C(28) -0.4241(5) 0.1941(5) 0.1957(2) 0.038(1) 1.000 . Uani d ? C(29) -0.5751(5) 0.2075(6) 0.1823(3) 0.049(1) 1.000 . Uani d ? C(30) -0.6497(5) 0.1856(5) 0.1196(3) 0.047(1) 1.000 . Uani d ? C(31) -0.5784(5) 0.1494(5) 0.0685(2) 0.043(1) 1.000 . Uani d ? C(32) -0.4299(4) 0.1328(5) 0.0806(2) 0.036(1) 1.000 . Uani d ? C(33) -0.1771(4) -0.0607(4) 0.1626(2) 0.0275(8) 1.000 . Uani d ? C(34) -0.0418(5) -0.0967(5) 0.1824(2) 0.039(1) 1.000 . Uani d ? C(35) -0.0535(5) -0.2508(5) 0.1857(2) 0.044(1) 1.000 . Uani d ? C(36) -0.2003(6) -0.3706(5) 0.1708(2) 0.047(1) 1.000 . Uani d ? C(37) -0.3352(5) -0.3365(5) 0.1512(3) 0.047(1) 1.000 . Uani d ? C(38) -0.3254(5) -0.1825(4) 0.1466(2) 0.039(1) 1.000 . Uani d ? H(1) 0.3618 0.6832 0.2346 0.044 1.000 . Uiso c ? H(2) 0.4716 0.8693 0.4266 0.053 1.000 . Uiso c ? H(3) 0.2529 0.6682 0.4472 0.046 1.000 . Uiso c ? H(4) 0.0194 0.0593 0.3157 0.052 1.000 . Uiso c ? H(5) 0.1108 -0.1078 0.3738 0.067 1.000 . Uiso c ? H(6) 0.2159 -0.0302 0.4836 0.066 1.000 . Uiso c ? H(7) 0.2298 0.2144 0.5369 0.062 1.000 . Uiso c ? H(8) 0.1419 0.3837 0.4797 0.050 1.000 . Uiso c ? H(9) -0.1574 0.5670 0.3140 0.066 1.000 . Uiso c ? H(10) -0.4069 0.5796 0.3322 0.091 1.000 . Uiso c ? H(11) -0.5499 0.4278 0.3994 0.088 1.000 . Uiso c ? H(12) -0.4543 0.2528 0.4483 0.073 1.000 . Uiso c ? H(13) -0.2068 0.2362 0.4310 0.051 1.000 . Uiso c ? H(14) 0.2386 0.5777 0.1301 0.037 1.000 . Uiso c ? H(15) 0.0691 0.2684 -0.0388 0.044 1.000 . Uiso c ? H(16) -0.1110 0.0893 0.0122 0.041 1.000 . Uiso c ? H(17) -0.3708 0.2122 0.2393 0.046 1.000 . Uiso c ? H(18) -0.6261 0.2319 0.2171 0.059 1.000 . Uiso c ? H(19) -0.7521 0.1956 0.1112 0.057 1.000 . Uiso c ? H(20) -0.6309 0.1358 0.0250 0.051 1.000 . Uiso c ? H(21) -0.3811 0.1070 0.0453 0.043 1.000 . Uiso c ? H(22) 0.0598 -0.0144 0.1939 0.047 1.000 . Uiso c ? H(23) 0.0403 -0.2743 0.1983 0.052 1.000 . Uiso c ? H(24) -0.2084 -0.4764 0.1740 0.057 1.000 . Uiso c ? H(25) -0.4364 -0.4195 0.1406 0.057 1.000 . Uiso c ? H(26) -0.4192 -0.1602 0.1328 0.047 1.000 . Uiso c ? H(27) 0.5976 0.9040 0.2724 0.082 1.000 . Uiso c ? H(28) 0.6787 0.9199 0.3436 0.082 1.000 . Uiso c ? H(29) 0.5760 1.0225 0.3267 0.082 1.000 . Uiso c ? H(30) 0.2310 0.5453 -0.0376 0.058 1.000 . Uiso c ? H(31) 0.3780 0.5391 0.0077 0.058 1.000 . Uiso c ? H(32) 0.3000 0.6628 0.0273 0.058 1.000 . Uiso c ? 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 Pt(1) 0.02315(7) 0.02421(7) 0.02635(8) 0.00929(5) 0.00350(5) 0.00435(5) P(1) 0.0277(4) 0.0290(4) 0.0278(5) 0.0125(3) 0.0049(4) 0.0049(4) P(2) 0.0210(4) 0.0244(4) 0.0284(5) 0.0096(3) 0.0036(3) 0.0041(3) C(1) 0.030(2) 0.028(2) 0.030(2) 0.012(1) 0.001(1) 0.003(1) C(2) 0.024(2) 0.025(2) 0.034(2) 0.010(1) -0.001(1) 0.003(1) C(3) 0.037(2) 0.034(2) 0.035(2) 0.009(2) 0.003(2) 0.006(2) C(4) 0.037(2) 0.026(2) 0.050(3) 0.004(1) 0.001(2) 0.004(2) C(5) 0.048(2) 0.035(2) 0.041(2) 0.013(2) -0.006(2) -0.005(2) C(6) 0.043(2) 0.036(2) 0.032(2) 0.014(2) -0.003(2) -0.004(2) C(7) 0.060(3) 0.052(3) 0.062(4) -0.014(2) 0.000(3) 0.000(2) C(8) 0.027(2) 0.032(2) 0.032(2) 0.012(1) 0.007(1) 0.010(1) C(9) 0.050(2) 0.044(2) 0.042(2) 0.025(2) 0.002(2) 0.007(2) C(10) 0.071(3) 0.042(2) 0.062(3) 0.032(2) 0.004(3) 0.012(2) C(11) 0.058(3) 0.057(3) 0.060(3) 0.029(2) 0.006(2) 0.029(2) C(12) 0.053(3) 0.060(3) 0.042(3) 0.020(2) 0.000(2) 0.019(2) C(13) 0.052(2) 0.038(2) 0.033(2) 0.017(2) 0.001(2) 0.007(2) C(14) 0.033(2) 0.038(2) 0.032(2) 0.018(2) 0.002(2) -0.003(2) C(15) 0.062(3) 0.064(3) 0.060(3) 0.043(3) 0.018(3) 0.016(2) C(16) 0.075(4) 0.100(5) 0.075(4) 0.068(4) 0.003(3) 0.001(4) C(17) 0.042(3) 0.111(5) 0.069(4) 0.044(3) 0.002(3) -0.020(3) C(18) 0.035(2) 0.086(4) 0.054(3) 0.016(2) 0.015(2) -0.007(3) C(19) 0.031(2) 0.051(2) 0.040(2) 0.011(2) 0.006(2) 0.000(2) C(20) 0.021(1) 0.030(2) 0.029(2) 0.012(1) 0.004(1) 0.005(1) C(21) 0.028(2) 0.031(2) 0.027(2) 0.017(1) 0.006(1) 0.007(1) C(22) 0.027(2) 0.030(2) 0.035(2) 0.009(1) 0.004(1) 0.005(1) C(23) 0.029(2) 0.040(2) 0.037(2) 0.014(2) 0.009(2) 0.014(2) C(24) 0.035(2) 0.049(2) 0.028(2) 0.017(2) 0.006(2) 0.004(2) C(25) 0.030(2) 0.038(2) 0.032(2) 0.013(1) 0.002(2) -0.001(2) C(26) 0.050(3) 0.057(3) 0.044(3) 0.015(2) 0.019(2) 0.020(2) C(27) 0.023(2) 0.027(2) 0.036(2) 0.012(1) 0.007(1) 0.006(1) C(28) 0.033(2) 0.048(2) 0.040(2) 0.018(2) 0.012(2) 0.008(2) C(29) 0.036(2) 0.062(3) 0.058(3) 0.026(2) 0.019(2) 0.005(2) C(30) 0.027(2) 0.048(2) 0.072(3) 0.019(2) 0.008(2) 0.009(2) C(31) 0.028(2) 0.049(2) 0.051(3) 0.015(2) -0.003(2) 0.010(2) C(32) 0.028(2) 0.039(2) 0.039(2) 0.013(1) 0.002(2) 0.003(2) C(33) 0.031(2) 0.026(2) 0.028(2) 0.013(1) 0.007(1) 0.006(1) C(34) 0.040(2) 0.041(2) 0.039(2) 0.021(2) 0.002(2) 0.004(2) C(35) 0.053(2) 0.042(2) 0.048(3) 0.031(2) 0.008(2) 0.011(2) C(36) 0.072(3) 0.031(2) 0.048(3) 0.028(2) 0.016(2) 0.012(2) C(37) 0.049(2) 0.026(2) 0.062(3) 0.005(2) 0.016(2) 0.006(2) C(38) 0.034(2) 0.031(2) 0.051(3) 0.012(2) 0.004(2) 0.004(2) #------------------------------------------------------------------------------ _refine_special_details ; \s^2^(Fo) is the larger of the value from averaging of equivalent reflections or counting statistics. Hydrogen atoms were included at geometrically determined positions which were periodically recalculated but were not refined. Methyl hydrogens oriented to best-fit peaks in inner-data difference map. Largest peaks in final difference electron-density map located within 2A of Pt atom, and have no chemical significance. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 7951 _refine_ls_number_parameters 370 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0415 _refine_ls_R_factor_gt 0.0306 _refine_ls_wR_factor_all 0.0391 _refine_ls_wR_factor_ref 0.0361 _refine_ls_goodness_of_fit_all 0.962 _refine_ls_goodness_of_fit_ref 0.961 _refine_ls_shift/su_max 0.0290 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_min -1.95 _refine_diff_density_max 1.19 #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt(1) P(1) 2.306(1) . . yes Pt(1) P(2) 2.3034(9) . . yes Pt(1) C(2) 2.062(3) . . yes Pt(1) C(21) 2.058(4) . . yes P(1) C(1) 1.795(4) . . yes P(1) C(8) 1.816(3) . . yes P(1) C(14) 1.815(4) . . yes P(2) C(20) 1.813(4) . . yes P(2) C(27) 1.816(3) . . yes P(2) C(33) 1.826(3) . . yes C(1) C(2) 1.407(5) . . yes C(1) C(6) 1.397(5) . . yes C(2) C(3) 1.390(5) . . yes C(3) C(4) 1.398(6) . . yes C(3) H(1) 0.95 . . no C(4) C(5) 1.403(6) . . yes C(4) C(7) 1.507(6) . . yes C(5) C(6) 1.371(6) . . yes C(5) H(2) 0.95 . . no C(6) H(3) 0.95 . . no C(7) H(27) 0.95 . . no C(7) H(28) 0.95 . . no C(7) H(29) 0.95 . . no C(8) C(9) 1.389(5) . . yes C(8) C(13) 1.386(5) . . yes C(9) C(10) 1.390(6) . . yes C(9) H(4) 0.95 . . no C(10) C(11) 1.371(7) . . yes C(10) H(5) 0.95 . . no C(11) C(12) 1.379(7) . . yes C(11) H(6) 0.95 . . no C(12) C(13) 1.382(6) . . yes C(12) H(7) 0.95 . . no C(13) H(8) 0.95 . . no C(14) C(15) 1.391(6) . . yes C(14) C(19) 1.380(6) . . yes C(15) C(16) 1.405(7) . . yes C(15) H(9) 0.95 . . no C(16) C(17) 1.352(9) . . yes C(16) H(10) 0.95 . . no C(17) C(18) 1.370(8) . . yes C(17) H(11) 0.95 . . no C(18) C(19) 1.396(6) . . yes C(18) H(12) 0.95 . . no C(19) H(13) 0.95 . . no C(20) C(21) 1.395(5) . . yes C(20) C(25) 1.390(5) . . yes C(21) C(22) 1.395(5) . . yes C(22) C(23) 1.385(5) . . yes C(22) H(14) 0.95 . . no C(23) C(24) 1.405(6) . . yes C(23) C(26) 1.507(5) . . yes C(24) C(25) 1.381(5) . . yes C(24) H(15) 0.95 . . no C(25) H(16) 0.95 . . no C(26) H(30) 0.95 . . no C(26) H(31) 0.95 . . no C(26) H(32) 0.95 . . no C(27) C(28) 1.402(5) . . yes C(27) C(32) 1.387(5) . . yes C(28) C(29) 1.398(5) . . yes C(28) H(17) 0.95 . . no C(29) C(30) 1.364(7) . . yes C(29) H(18) 0.95 . . no C(30) C(31) 1.377(7) . . yes C(30) H(19) 0.95 . . no C(31) C(32) 1.387(5) . . yes C(31) H(20) 0.95 . . no C(32) H(21) 0.95 . . no C(33) C(34) 1.388(5) . . yes C(33) C(38) 1.392(5) . . yes C(34) C(35) 1.378(5) . . yes C(34) H(22) 0.95 . . no C(35) C(36) 1.375(6) . . yes C(35) H(23) 0.95 . . no C(36) C(37) 1.374(6) . . yes C(36) H(24) 0.95 . . no C(37) C(38) 1.388(5) . . yes C(37) H(25) 0.95 . . no C(38) H(26) 0.95 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Pt(1) P(2) 117.37(3) . . . yes P(1) Pt(1) C(2) 68.9(1) . . . yes P(1) Pt(1) C(21) 173.8(1) . . . yes P(2) Pt(1) C(2) 173.7(1) . . . yes P(2) Pt(1) C(21) 68.6(1) . . . yes C(2) Pt(1) C(21) 105.1(1) . . . yes Pt(1) P(1) C(1) 84.7(1) . . . yes Pt(1) P(1) C(8) 122.6(1) . . . yes Pt(1) P(1) C(14) 119.3(1) . . . yes C(1) P(1) C(8) 109.3(2) . . . yes C(1) P(1) C(14) 111.2(2) . . . yes C(8) P(1) C(14) 106.9(2) . . . yes Pt(1) P(2) C(20) 84.5(1) . . . yes Pt(1) P(2) C(27) 117.0(1) . . . yes Pt(1) P(2) C(33) 125.3(1) . . . yes C(20) P(2) C(27) 108.6(2) . . . yes C(20) P(2) C(33) 112.7(2) . . . yes C(27) P(2) C(33) 106.1(2) . . . yes P(1) C(1) C(2) 100.7(2) . . . yes P(1) C(1) C(6) 137.3(3) . . . yes C(2) C(1) C(6) 121.7(3) . . . yes Pt(1) C(2) C(1) 105.5(2) . . . yes Pt(1) C(2) C(3) 136.6(3) . . . yes C(1) C(2) C(3) 117.9(3) . . . yes C(2) C(3) C(4) 121.1(4) . . . yes C(2) C(3) H(1) 119.5 . . . no C(4) C(3) H(1) 119.5 . . . no C(3) C(4) C(5) 119.3(4) . . . yes C(3) C(4) C(7) 120.7(4) . . . yes C(5) C(4) C(7) 120.0(4) . . . yes C(4) C(5) C(6) 121.0(4) . . . yes C(4) C(5) H(2) 119.5 . . . no C(6) C(5) H(2) 119.5 . . . no C(1) C(6) C(5) 119.0(4) . . . yes C(1) C(6) H(3) 120.5 . . . no C(5) C(6) H(3) 120.5 . . . no C(4) C(7) H(27) 109.5 . . . no C(4) C(7) H(28) 109.5 . . . no C(4) C(7) H(29) 109.5 . . . no H(27) C(7) H(28) 109.5 . . . no H(27) C(7) H(29) 109.5 . . . no H(28) C(7) H(29) 109.5 . . . no P(1) C(8) C(9) 117.4(3) . . . yes P(1) C(8) C(13) 123.0(3) . . . yes C(9) C(8) C(13) 119.4(3) . . . yes C(8) C(9) C(10) 119.7(4) . . . yes C(8) C(9) H(4) 120.1 . . . no C(10) C(9) H(4) 120.1 . . . no C(9) C(10) C(11) 120.4(4) . . . yes C(9) C(10) H(5) 119.8 . . . no C(11) C(10) H(5) 119.8 . . . no C(10) C(11) C(12) 120.0(4) . . . yes C(10) C(11) H(6) 120.0 . . . no C(12) C(11) H(6) 120.0 . . . no C(11) C(12) C(13) 120.1(4) . . . yes C(11) C(12) H(7) 119.9 . . . no C(13) C(12) H(7) 119.9 . . . no C(8) C(13) C(12) 120.3(4) . . . yes C(8) C(13) H(8) 119.9 . . . no C(12) C(13) H(8) 119.9 . . . no P(1) C(14) C(15) 116.4(3) . . . yes P(1) C(14) C(19) 123.9(3) . . . yes C(15) C(14) C(19) 119.0(4) . . . yes C(14) C(15) C(16) 119.1(5) . . . yes C(14) C(15) H(9) 120.5 . . . no C(16) C(15) H(9) 120.5 . . . no C(15) C(16) C(17) 121.1(5) . . . yes C(15) C(16) H(10) 119.5 . . . no C(17) C(16) H(10) 119.5 . . . no C(16) C(17) C(18) 120.4(4) . . . yes C(16) C(17) H(11) 119.8 . . . no C(18) C(17) H(11) 119.8 . . . no C(17) C(18) C(19) 119.5(5) . . . yes C(17) C(18) H(12) 120.3 . . . no C(19) C(18) H(12) 120.3 . . . no C(14) C(19) C(18) 120.9(4) . . . yes C(14) C(19) H(13) 119.6 . . . no C(18) C(19) H(13) 119.6 . . . no P(2) C(20) C(21) 99.7(2) . . . yes P(2) C(20) C(25) 136.6(3) . . . yes C(21) C(20) C(25) 123.7(3) . . . yes Pt(1) C(21) C(20) 106.3(2) . . . yes Pt(1) C(21) C(22) 136.9(3) . . . yes C(20) C(21) C(22) 116.7(3) . . . yes C(21) C(22) C(23) 121.6(3) . . . yes C(21) C(22) H(14) 119.2 . . . no C(23) C(22) H(14) 119.2 . . . no C(22) C(23) C(24) 119.3(3) . . . yes C(22) C(23) C(26) 120.9(4) . . . yes C(24) C(23) C(26) 119.8(4) . . . yes C(23) C(24) C(25) 121.0(4) . . . yes C(23) C(24) H(15) 119.5 . . . no C(25) C(24) H(15) 119.5 . . . no C(20) C(25) C(24) 117.5(3) . . . yes C(20) C(25) H(16) 121.2 . . . no C(24) C(25) H(16) 121.2 . . . no C(23) C(26) H(30) 109.5 . . . no C(23) C(26) H(31) 109.5 . . . no C(23) C(26) H(32) 109.5 . . . no H(30) C(26) H(31) 109.5 . . . no H(30) C(26) H(32) 109.5 . . . no H(31) C(26) H(32) 109.5 . . . no P(2) C(27) C(28) 118.1(3) . . . yes P(2) C(27) C(32) 122.2(3) . . . yes C(28) C(27) C(32) 119.5(3) . . . yes C(27) C(28) C(29) 119.1(4) . . . yes C(27) C(28) H(17) 120.4 . . . no C(29) C(28) H(17) 120.4 . . . no C(28) C(29) C(30) 120.4(4) . . . yes C(28) C(29) H(18) 119.8 . . . no C(30) C(29) H(18) 119.8 . . . no C(29) C(30) C(31) 120.8(4) . . . yes C(29) C(30) H(19) 119.6 . . . no C(31) C(30) H(19) 119.6 . . . no C(30) C(31) C(32) 119.9(4) . . . yes C(30) C(31) H(20) 120.1 . . . no C(32) C(31) H(20) 120.1 . . . no C(27) C(32) C(31) 120.2(4) . . . yes C(27) C(32) H(21) 119.9 . . . no C(31) C(32) H(21) 119.9 . . . no P(2) C(33) C(34) 117.8(3) . . . yes P(2) C(33) C(38) 123.2(3) . . . yes C(34) C(33) C(38) 119.0(3) . . . yes C(33) C(34) C(35) 120.6(4) . . . yes C(33) C(34) H(22) 119.7 . . . no C(35) C(34) H(22) 119.7 . . . no C(34) C(35) C(36) 120.3(4) . . . yes C(34) C(35) H(23) 119.8 . . . no C(36) C(35) H(23) 119.8 . . . no C(35) C(36) C(37) 119.6(4) . . . yes C(35) C(36) H(24) 120.2 . . . no C(37) C(36) H(24) 120.2 . . . no C(36) C(37) C(38) 120.8(4) . . . yes C(36) C(37) H(25) 119.6 . . . no C(38) C(37) H(25) 119.6 . . . no C(33) C(38) C(37) 119.6(4) . . . yes C(33) C(38) H(26) 120.2 . . . no C(37) C(38) H(26) 120.2 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C(7) C(19) 3.544(7) . 1_665 no C(11) C(12) 3.572(7) . 2_556 no C(21) C(30) 3.527(5) . 1_655 no C(22) C(30) 3.568(5) . 1_655 no C(26) C(32) 3.506(6) . 2_565 no #------------------------------------------------------------------------------ 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 Pt(1) P(1) C(1) C(2) . . . . -3.2(2) no Pt(1) P(1) C(1) C(6) . . . . -177.9(4) no Pt(1) P(1) C(8) C(9) . . . . -27.3(4) no Pt(1) P(1) C(8) C(13) . . . . 148.5(3) no Pt(1) P(1) C(14) C(15) . . . . -39.1(4) no Pt(1) P(1) C(14) C(19) . . . . 131.6(3) no Pt(1) P(2) C(20) C(21) . . . . -7.4(2) no Pt(1) P(2) C(20) C(25) . . . . 174.4(4) no Pt(1) P(2) C(27) C(28) . . . . -46.7(3) no Pt(1) P(2) C(27) C(32) . . . . 128.0(3) no Pt(1) P(2) C(33) C(34) . . . . -31.8(4) no Pt(1) P(2) C(33) C(38) . . . . 145.2(3) no Pt(1) C(2) C(1) P(1) . . . . 3.6(2) no Pt(1) C(2) C(1) C(6) . . . . 179.4(3) no Pt(1) C(2) C(3) C(4) . . . . -177.4(3) no Pt(1) C(21) C(20) P(2) . . . . 8.6(2) no Pt(1) C(21) C(20) C(25) . . . . -172.9(3) no Pt(1) C(21) C(22) C(23) . . . . 172.7(3) no P(1) Pt(1) P(2) C(20) . . . . -176.4(1) no P(1) Pt(1) P(2) C(27) . . . . 75.6(1) no P(1) Pt(1) P(2) C(33) . . . . -62.4(1) no P(1) Pt(1) C(2) C(1) . . . . -3.0(2) no P(1) Pt(1) C(2) C(3) . . . . 175.0(4) no P(1) C(1) C(2) C(3) . . . . -174.8(3) no P(1) C(1) C(6) C(5) . . . . 172.5(3) no P(1) C(8) C(9) C(10) . . . . 175.2(4) no P(1) C(8) C(13) C(12) . . . . -175.3(3) no P(1) C(14) C(15) C(16) . . . . 169.9(4) no P(1) C(14) C(19) C(18) . . . . -169.3(4) no P(2) Pt(1) P(1) C(1) . . . . -176.7(1) no P(2) Pt(1) P(1) C(8) . . . . 73.8(1) no P(2) Pt(1) P(1) C(14) . . . . -65.2(1) no P(2) Pt(1) C(21) C(20) . . . . -7.1(2) no P(2) Pt(1) C(21) C(22) . . . . 177.2(4) no P(2) C(20) C(21) C(22) . . . . -174.7(2) no P(2) C(20) C(25) C(24) . . . . 175.9(3) no P(2) C(27) C(28) C(29) . . . . 176.9(3) no P(2) C(27) C(32) C(31) . . . . -175.6(3) no P(2) C(33) C(34) C(35) . . . . 177.7(3) no P(2) C(33) C(38) C(37) . . . . -176.6(3) no C(1) P(1) Pt(1) C(2) . . . . 2.3(1) no C(1) P(1) C(8) C(9) . . . . -123.5(3) no C(1) P(1) C(8) C(13) . . . . 52.3(4) no C(1) P(1) C(14) C(15) . . . . 57.0(4) no C(1) P(1) C(14) C(19) . . . . -132.4(3) no C(1) C(2) Pt(1) C(21) . . . . 175.5(2) no C(1) C(2) C(3) C(4) . . . . 0.4(5) no C(1) C(6) C(5) C(4) . . . . 0.4(6) no C(2) Pt(1) P(1) C(8) . . . . -107.3(2) no C(2) Pt(1) P(1) C(14) . . . . 113.7(2) no C(2) Pt(1) C(21) C(20) . . . . 173.7(2) no C(2) Pt(1) C(21) C(22) . . . . -2.0(4) no C(2) C(1) P(1) C(8) . . . . 119.6(2) no C(2) C(1) P(1) C(14) . . . . -122.6(2) no C(2) C(1) C(6) C(5) . . . . -1.4(6) no C(2) C(3) C(4) C(5) . . . . -1.4(6) no C(2) C(3) C(4) C(7) . . . . 176.7(4) no C(3) C(2) Pt(1) C(21) . . . . -6.5(4) no C(3) C(2) C(1) C(6) . . . . 1.0(5) no C(3) C(4) C(5) C(6) . . . . 1.0(6) no C(6) C(1) P(1) C(8) . . . . -55.1(4) no C(6) C(1) P(1) C(14) . . . . 62.7(4) no C(6) C(5) C(4) C(7) . . . . -177.1(4) no C(8) P(1) C(14) C(15) . . . . 176.2(3) no C(8) P(1) C(14) C(19) . . . . -13.1(4) no C(8) C(9) C(10) C(11) . . . . 0.5(8) no C(8) C(13) C(12) C(11) . . . . 0.2(7) no C(9) C(8) P(1) C(14) . . . . 116.0(3) no C(9) C(8) C(13) C(12) . . . . 0.4(6) no C(9) C(10) C(11) C(12) . . . . 0.2(8) no C(10) C(9) C(8) C(13) . . . . -0.8(6) no C(10) C(11) C(12) C(13) . . . . -0.5(8) no C(13) C(8) P(1) C(14) . . . . -68.2(4) no C(14) C(15) C(16) C(17) . . . . 1.1(9) no C(14) C(19) C(18) C(17) . . . . -0.8(7) no C(15) C(14) C(19) C(18) . . . . 1.1(7) no C(15) C(16) C(17) C(18) . . . . -1(1) no C(16) C(15) C(14) C(19) . . . . -1.2(7) no C(16) C(17) C(18) C(19) . . . . 0.7(9) no C(20) P(2) Pt(1) C(21) . . . . 5.3(1) no C(20) P(2) C(27) C(28) . . . . -140.0(3) no C(20) P(2) C(27) C(32) . . . . 34.7(3) no C(20) P(2) C(33) C(34) . . . . 68.0(3) no C(20) P(2) C(33) C(38) . . . . -115.1(3) no C(20) C(21) C(22) C(23) . . . . -2.7(5) no C(20) C(25) C(24) C(23) . . . . -1.1(5) no C(21) Pt(1) P(2) C(27) . . . . -102.8(2) no C(21) Pt(1) P(2) C(33) . . . . 119.3(2) no C(21) C(20) P(2) C(27) . . . . 109.3(2) no C(21) C(20) P(2) C(33) . . . . -133.5(2) no C(21) C(20) C(25) C(24) . . . . -2.0(5) no C(21) C(22) C(23) C(24) . . . . -0.1(5) no C(21) C(22) C(23) C(26) . . . . 179.9992 no C(22) C(21) C(20) C(25) . . . . 3.8(5) no C(22) C(23) C(24) C(25) . . . . 2.1(6) no C(25) C(20) P(2) C(27) . . . . -69.0(4) no C(25) C(20) P(2) C(33) . . . . 48.3(4) no C(25) C(24) C(23) C(26) . . . . -178.0(4) no C(27) P(2) C(33) C(34) . . . . -173.3(3) no C(27) P(2) C(33) C(38) . . . . 3.6(4) no C(27) C(28) C(29) C(30) . . . . -1.8(7) no C(27) C(32) C(31) C(30) . . . . -0.5(6) no C(28) C(27) P(2) C(33) . . . . 98.6(3) no C(28) C(27) C(32) C(31) . . . . -1.0(6) no C(28) C(29) C(30) C(31) . . . . 0.3(7) no C(29) C(28) C(27) C(32) . . . . 2.1(6) no C(29) C(30) C(31) C(32) . . . . 0.8(7) no C(32) C(27) P(2) C(33) . . . . -86.7(3) no C(33) C(34) C(35) C(36) . . . . -1.6(7) no C(33) C(38) C(37) C(36) . . . . -0.4(7) no C(34) C(33) C(38) C(37) . . . . 0.3(6) no C(34) C(35) C(36) C(37) . . . . 1.5(7) no C(35) C(34) C(33) C(38) . . . . 0.7(6) no C(35) C(36) C(37) C(38) . . . . -0.5(7) no #------------------------------------------------------------------------------ _geom_special_details ; Table of Least-Squares Planes #----------------------------- #------------- Plane number 1 --------------- Atoms Defining Plane Distance esd Pt(1) ( 1) 0.0001 0.0001 P(1) ( 1) -0.0031 0.0009 P(2) ( 1) -0.0017 0.0008 C(2) ( 1) -0.0335 0.0031 C(21) ( 1) -0.0527 0.0030 Additional Atoms Distance C(1) ( 1) -0.1039 C(20) ( 1) 0.1157 Mean deviation from plane is 0.0182 angstroms Chi-squared: 448.8 #------------- Plane number 2 --------------- Atoms Defining Plane Distance esd Pt(1) ( 1) 0.0000 P(1) ( 1) 0.0000 C(2) ( 1) 0.0000 Additional Atoms Distance C(1) ( 1) -0.0708 Mean deviation from plane is 0.0000 angstroms Chi-squared: 0.0 Dihedral angles between least-squares planes plane plane angle 2 1 0.97 #------------- Plane number 3 --------------- Atoms Defining Plane Distance esd P(1) ( 1) 0.0000 C(1) ( 1) 0.0000 C(2) ( 1) 0.0000 Additional Atoms Distance Pt(1) ( 1) -0.1265 Mean deviation from plane is 0.0000 angstroms Chi-squared: 0.0 Dihedral angles between least-squares planes plane plane angle 3 1 4.78 3 2 4.05 #------------- Plane number 4 --------------- Atoms Defining Plane Distance esd Pt(1) ( 1) 0.0000 P(2) ( 1) 0.0000 C(21) ( 1) 0.0000 Additional Atoms Distance C(20) ( 1) -0.1663 Mean deviation from plane is 0.0000 angstroms Chi-squared: 0.0 Dihedral angles between least-squares planes plane plane angle 4 1 178.44 4 2 178.48 4 3 174.56 #------------- Plane number 5 --------------- Atoms Defining Plane Distance esd P(2) ( 1) 0.0000 C(20) ( 1) 0.0000 C(21) ( 1) 0.0000 Additional Atoms Distance Pt(1) ( 1) -0.2944 Mean deviation from plane is 0.0000 angstroms Chi-squared: 0.0 Dihedral angles between least-squares planes plane plane angle 5 1 171.47 5 2 172.00 5 3 175.85 5 4 9.47 #------------- Plane number 6 --------------- Atoms Defining Plane Distance esd C(1) ( 1) 0.0070 0.0033 C(2) ( 1) -0.0025 0.0031 C(3) ( 1) -0.0055 0.0038 C(4) ( 1) 0.0090 0.0041 C(5) ( 1) -0.0027 0.0042 C(6) ( 1) -0.0075 0.0039 Additional Atoms Distance Pt(1) ( 1) 0.0458 P(1) ( 1) 0.1675 C(7) ( 1) 0.0808 Mean deviation from plane is 0.0057 angstroms Chi-squared: 16.2 Dihedral angles between least-squares planes plane plane angle 6 1 3.51 6 2 3.99 6 3 5.16 6 4 174.93 6 5 172.62 #------------- Plane number 7 --------------- Atoms Defining Plane Distance esd C(8) ( 1) 0.0026 0.0034 C(9) ( 1) -0.0045 0.0046 C(10) ( 1) 0.0008 0.0054 C(11) ( 1) 0.0036 0.0051 C(12) ( 1) -0.0031 0.0049 C(13) ( 1) -0.0012 0.0044 Additional Atoms Distance P(1) ( 1) 0.1307 Mean deviation from plane is 0.0026 angstroms Chi-squared: 2.5 Dihedral angles between least-squares planes plane plane angle 7 1 63.97 7 2 63.16 7 3 62.60 7 4 117.32 7 5 115.99 7 6 66.94 #------------- Plane number 8 --------------- Atoms Defining Plane Distance esd C(14) ( 1) -0.0037 0.0037 C(15) ( 1) 0.0061 0.0057 C(16) ( 1) -0.0032 0.0067 C(17) ( 1) 0.0010 0.0059 C(18) ( 1) -0.0023 0.0053 C(19) ( 1) 0.0039 0.0043 Additional Atoms Distance P(1) ( 1) -0.2765 Mean deviation from plane is 0.0034 angstroms Chi-squared: 3.4 Dihedral angles between least-squares planes plane plane angle 8 1 97.04 8 2 96.26 8 3 92.26 8 4 82.53 8 5 91.13 8 6 96.18 8 7 76.72 #------------- Plane number 9 --------------- Atoms Defining Plane Distance esd C(20) ( 1) -0.0165 0.0030 C(21) ( 1) 0.0184 0.0030 C(22) ( 1) -0.0078 0.0034 C(23) ( 1) -0.0105 0.0036 C(24) ( 1) 0.0166 0.0038 C(25) ( 1) 0.0026 0.0036 Additional Atoms Distance Pt(1) ( 1) 0.2130 P(2) ( 1) -0.1282 C(26) ( 1) -0.0390 Mean deviation from plane is 0.0121 angstroms Chi-squared: 98.9 Dihedral angles between least-squares planes plane plane angle 9 1 8.53 9 2 7.69 9 3 3.87 9 4 171.12 9 5 176.37 9 6 8.87 9 7 60.43 9 8 88.60 #------------- Plane number 10 --------------- Atoms Defining Plane Distance esd C(27) ( 1) -0.0067 0.0032 C(28) ( 1) 0.0120 0.0041 C(29) ( 1) -0.0061 0.0048 C(30) ( 1) -0.0052 0.0044 C(31) ( 1) 0.0069 0.0042 C(32) ( 1) 0.0012 0.0038 Additional Atoms Distance P(2) ( 1) 0.1046 Mean deviation from plane is 0.0064 angstroms Chi-squared: 18.7 Dihedral angles between least-squares planes plane plane angle 10 1 116.14 10 2 115.20 10 3 113.23 10 4 64.81 10 5 67.11 10 6 118.30 10 7 55.20 10 8 53.62 10 9 109.95 #------------- Plane number 11 --------------- Atoms Defining Plane Distance esd C(33) ( 1) -0.0004 0.0036 C(34) ( 1) -0.0051 0.0043 C(35) ( 1) 0.0089 0.0047 C(36) ( 1) -0.0049 0.0047 C(37) ( 1) -0.0024 0.0050 C(38) ( 1) 0.0045 0.0045 Additional Atoms Distance P(2) ( 1) -0.0835 Mean deviation from plane is 0.0044 angstroms Chi-squared: 7.3 Dihedral angles between least-squares planes plane plane angle 11 1 81.96 11 2 82.06 11 3 85.28 11 4 99.43 11 5 90.65 11 6 85.03 11 7 60.97 11 8 133.44 11 9 86.91 11 10 84.90 ; #------------------------------------------------------------------------------ #===END data_2_shp15 _database_code_depnum_ccdc_archive 'CCDC 645530' _audit_creation_date 02-19-09 _audit_creation_method CRYSTALS_ver_12-03-99 _audit_update_record ; 2002-09-19 - Report on C75.92 H69.8 F6 O1.48 P5 Pt2 by Anthony C. Willis for Steven Priver and Martin Bennett 2002-09-23 - passes checkcif tests with minor warnings ; # 4. TEXT _publ_section_abstract #Text of the abstract ; Ortho-metallated complexes of platinum(II) and diplatinum(I) containing the carbanions (2-diphenylphosphino)phenyl and (2-diphenylphosphino)-n-tolyl(n=5,6) ; _publ_section_comment #Text of the paper ; The crystallographic asymmetric unit contains one [Pt~2~H(C~19~H~16~P)~2~(C~18~H~15~P)~2~]^+^ cation, a (PF~6~)^-^ anion and partially occupied diethylether and water molecules of solvation. All atoms are on crystallographic general positions. The cation is disordered. The average structure shows the phosphine containing P(1) to be orthometallated to Pt(2) via the p-tolyl group 75% of the time and through a phenyl group 25% of the time, and the phosphine containing P(2) to be orthometallated to Pt(1) via a phenyl group 70% of the time and through the p- tolyl group 30% of the time. The phosphines containing P(3) and P(4) appear to be exclusively triphenylphosphine. The disorder of the phenyl and p-tolyl groups was deduced by observing the presence of methyl groups with occupancies less than unity attached to both C(114) and C(134) as well as to C(214) and C(234). The relative occupancies were refined in each case. Anisotropic displacement parameters were used for the major sites, and isotropic for the minor. The anion is disordered rotationally about the F(1)...F(2) axis. When the equatorial electron density was represented simply as four F atoms with anisotropic displacement parameters, the thermal ellipsoids were ridiculously elongated and substantial peaks were observed between these atoms in the difference electron density map. These peaks were therefore added as alternative F sites with isotropic displacement parameters, and restraints were applied to distances and angles involving these atoms (P-F distances to be equal, angles to be 90 deg or 180 deg as appropriate). The relative occupancies of the alternative sites were refined. The displacement parameters of the major F sites are still rather anisotropic, but not unreasonably so. Attempts to use a ring of electron density with the four major sites gave poorer agreement. Within the crystallographic asymmetric unit there is a region containing molecules of solvation. Electron density maps revealed a diethylether molecule and two separate peaks which presumably are water molecules, all of these atoms with occupancies about one-half. Short contact distances show that O(3) is mutually exclusive to the other atoms. The occupancies of the diethylether atoms and O(2) have been assumed to be equal, and that of O(3) to be (1 - this value), and the relative occupancies were refined. The final values for the displacement parameters of these atoms are large which could indicate that they should not sum to one, or just that they are not tightly packed in the lattice. In view of the disorder in the cation either explanation is possible and has been pursued no further. Hydrogen atoms attached to C atoms were included at idealized positions and ride on the atoms to which they were bonded. When appropriate peaks were observed in difference maps, the methyl groups were oriented to best-fit these peaks, and the other methyl groups were given the same orientations. A peak attributable to the hydride atom was observed. This atom was included and allowed to refine positionally with the restraint that the two Pt-H distances should be equal. The esd's associated with the hydride atom, as listed in the Tables, are small on account of the use of the restraints. The water H atoms were not included. The biggest peaks in the final difference electron density map were located near the Pt atoms. Smaller peaks were observed near C(124) and C(224) which might indicate that methyl groups are attached at these locations in a very low proportion of cases. ; _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment mixed _refine_special_details ; \s^2^(Fo) is from averaging of equivalent reflections by CRYSTALS. H atoms ride on the atoms to which they were bonded, with the exception of H(1) which was refined positionally with restraints. ; #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; teXsan (MSC, 1992-1997) ; #============================================================= _cell_length_a 16.4610(1) _cell_angle_alpha 90 _cell_length_b 34.3557(2) _cell_angle_beta 90 _cell_length_c 25.2509(1) _cell_angle_gamma 90 _cell_volume 14280.12(13) _symmetry_cell_setting 'Orthorhombic ' _symmetry_space_group_name_H-M 'P b c a ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,z x+1/2,-y+1/2,-z x,-y+1/2,z+1/2 -x,y+1/2,-z+1/2 -x+1/2,-y,z+1/2 x+1/2,y,-z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'F ' 0.0140 0.0100 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'Pt ' -2.3520 8.3880 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103 11.6883 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C75.92 H69.80 F6 O1.48 P5 Pt2 ' _chemical_formula_moiety ' C74 H63 P4 Pt2 +, P F6 -, 0.48(C4 H10 O), H2 O ' _chemical_compound_source ; ? ; _chemical_formula_weight 1664.97 _cell_measurement_reflns_used 194678 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 200 _cell_formula_units_Z 8 _exptl_crystal_description ' needle ' _exptl_crystal_colour ' colourless ' _exptl_crystal_size_min 0.04 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_max 0.42 _exptl_crystal_density_diffrn 1.549 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 6577.28 _exptl_absorpt_coefficient_mu 4.09 # Sheldrick geometric definitions _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_measurement_method ' \f and \w scans with CCD ' _diffrn_special_details ; CCD data collecting conditions- phi and omega scans of width 0.7 deg at rate 84 sec/frame, crystal-detector distance 45mm, multiple scan sets so over 90 percent of data collected with 4-fold redundancy or more. ; # Absorption correction loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.200 -1 0 0 0.220 0 1 0 0.060 0 -1 0 0.050 0 0 1 0.010 0 0 -1 0.022 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.363 _exptl_absorpt_correction_T_max 0.877 _exptl_absorpt_process_details ; via Gaussian method (Coppens, 1970) implemented in maXus (2000) ; #_diffrn_reflns_av_R_equivalents 0.042 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 200 _diffrn_reflns_number 138093 _reflns_number_total 16360 _diffrn_reflns_av_R_equivalents 0.06 # Number of reflections with Friedels Law is 16360 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 16297 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _reflns_number_gt 7479 _diffrn_reflns_theta_min 4.09 _diffrn_reflns_theta_max 27.44 _diffrn_reflns_theta_full 27.44 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_k_max 44 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _reflns_limit_h_min 0 _reflns_limit_h_max 21 _reflns_limit_k_min 0 _reflns_limit_k_max 44 _reflns_limit_l_min 0 _reflns_limit_l_max 32 _refine_diff_density_min -0.40 _refine_diff_density_max 0.69 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 7479 _refine_ls_number_parameters 843 _refine_ls_R_factor_gt 0.0227 _refine_ls_wR_factor_ref 0.0235 _refine_ls_goodness_of_fit_ref 1.0788 _refine_ls_shift/su_max 0.034340 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 0.424 0.00278 0.351 0.0101 0.0930 ; _refine_ls_extinction_method None _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K. (2000). maXus Computer Program for the Solution and Refinement of Crystal Structures. Nonius, The Netherlands, MacScience, Japan & The University of Glasgow. Coppens, P. (1970). The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis. Crystallographic Computing. F. R. Ahmed, S. R. Hall and C. P. Huber, eds., Munksgaard. Copenhagen. pp 255-270. Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 Carruthers, J.R. & Watkin, D.J. (1979) Acta Cryst., A35, 698-699. COLLECT Software, Nonius BV (1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.8. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. ; # Uequiv = arithmetic mean of Ui # i.e. Uequiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type Pt1 pt 0.727154(11) 0.122904(6) 0.538641(8) 0.0291 1.0000 Uani Pt2 pt 0.659514(11) 0.192016(6) 0.576212(7) 0.0252 1.0000 Uani P1 p 0.72195(9) 0.11199(4) 0.63015(5) 0.0362 1.0000 Uani P2 p 0.59528(8) 0.18383(4) 0.49339(5) 0.0321 1.0000 Uani P3 p 0.73930(9) 0.05981(4) 0.50807(6) 0.0400 1.0000 Uani P4 p 0.57696(8) 0.23785(4) 0.61469(5) 0.0308 1.0000 Uani P5 p 0.18041(11) 0.09567(6) 0.61665(9) 0.0707 1.0000 Uani F1 f 0.1588(4) 0.05931(18) 0.6502(3) 0.1617 1.0000 Uani F2 f 0.2012(3) 0.13275(15) 0.5816(2) 0.1162 1.0000 Uani F3 f 0.140(1) 0.1226(3) 0.6560(4) 0.1642 0.742(19) Uani F4 f 0.0966(7) 0.0918(4) 0.5880(5) 0.1727 0.742(19) Uani F5 f 0.2220(11) 0.0691(3) 0.5744(7) 0.2348 0.742(19) Uani F6 f 0.2648(6) 0.1005(4) 0.6422(8) 0.2072 0.742(19) Uani F7 f 0.2030(15) 0.1174(5) 0.6670(5) 0.127(12) 0.258(19) Uiso F8 f 0.0929(7) 0.1096(5) 0.6219(8) 0.096(9) 0.258(19) Uiso F9 f 0.1584(14) 0.0742(4) 0.5663(5) 0.121(11) 0.258(19) Uiso F10 f 0.2670(7) 0.0818(5) 0.6116(7) 0.078(8) 0.258(19) Uiso O1 o 0.3311(14) 0.3730(7) 0.7960(9) 0.179(9) 0.480(13) Uiso O2 o 0.3759(17) 0.4707(8) 0.7179(11) 0.247(14) 0.480(13) Uiso O3 o 0.413(3) 0.4143(13) 0.748(2) 0.42(3) 0.520(13) Uiso C111 c 0.7583(3) 0.15599(16) 0.6632(2) 0.0369 1.0000 Uani C112 c 0.7349(3) 0.19185(15) 0.64244(17) 0.0292 1.0000 Uani C113 c 0.7637(3) 0.22530(16) 0.6670(2) 0.0355 1.0000 Uani C114 c 0.8162(3) 0.22315(19) 0.7111(2) 0.0459 1.0000 Uani C115 c 0.8367(4) 0.1873(2) 0.7313(2) 0.0534 1.0000 Uani C116 c 0.8072(4) 0.15376(19) 0.7078(2) 0.0528 1.0000 Uani C117 c 0.8482(6) 0.2602(3) 0.7350(4) 0.0719 0.749(19) Uani C121 c 0.6208(3) 0.10459(16) 0.6587(2) 0.0401 1.0000 Uani C122 c 0.5535(3) 0.10395(16) 0.6262(2) 0.0432 1.0000 Uani C123 c 0.4757(4) 0.10015(18) 0.6475(3) 0.0536 1.0000 Uani C124 c 0.4660(4) 0.0964(2) 0.7018(3) 0.0636 1.0000 Uani C125 c 0.5334(5) 0.0981(2) 0.7342(3) 0.0664 1.0000 Uani C126 c 0.6108(4) 0.10210(18) 0.7136(2) 0.0503 1.0000 Uani C131 c 0.7885(4) 0.07436(17) 0.6576(2) 0.0472 1.0000 Uani C132 c 0.8711(4) 0.07631(19) 0.6420(2) 0.0508 1.0000 Uani C133 c 0.9269(4) 0.0501(2) 0.6609(3) 0.0599 1.0000 Uani C134 c 0.9030(5) 0.0210(2) 0.6959(4) 0.0837 1.0000 Uani C135 c 0.8232(6) 0.0190(2) 0.7116(4) 0.0891 1.0000 Uani C136 c 0.7649(5) 0.0456(2) 0.6927(3) 0.0695 1.0000 Uani C137 c 0.969(3) -0.0049(14) 0.7162(18) 0.13(2) 0.251(19) Uiso C211 c 0.6743(3) 0.17075(16) 0.44588(19) 0.0370 1.0000 Uani C212 c 0.7366(3) 0.14593(15) 0.4631(2) 0.0344 1.0000 Uani C213 c 0.8026(3) 0.14046(17) 0.4291(2) 0.0424 1.0000 Uani C214 c 0.8047(4) 0.15668(19) 0.3790(2) 0.0526 1.0000 Uani C215 c 0.7401(4) 0.1794(2) 0.3609(2) 0.0548 1.0000 Uani C216 c 0.6750(3) 0.18629(18) 0.3945(2) 0.0464 1.0000 Uani C217 c 0.8643(14) 0.1509(7) 0.3397(9) 0.066(9) 0.298(16) Uiso C221 c 0.5171(3) 0.14624(16) 0.4894(2) 0.0375 1.0000 Uani C222 c 0.4495(4) 0.1488(2) 0.5209(2) 0.0515 1.0000 Uani C223 c 0.3875(4) 0.1216(2) 0.5178(3) 0.0574 1.0000 Uani C224 c 0.3947(4) 0.0912(2) 0.4833(4) 0.0791 1.0000 Uani C225 c 0.4631(5) 0.0878(3) 0.4526(5) 0.1159 1.0000 Uani C226 c 0.5238(4) 0.1156(2) 0.4550(3) 0.0756 1.0000 Uani C231 c 0.5476(3) 0.22613(16) 0.4633(2) 0.0373 1.0000 Uani C232 c 0.5902(3) 0.26103(16) 0.4642(2) 0.0404 1.0000 Uani C233 c 0.5594(4) 0.29505(18) 0.4443(2) 0.0489 1.0000 Uani C234 c 0.4813(4) 0.29443(18) 0.4217(3) 0.0527 1.0000 Uani C235 c 0.4396(4) 0.2595(2) 0.4188(3) 0.0574 1.0000 Uani C236 c 0.4717(4) 0.22573(19) 0.4395(2) 0.0487 1.0000 Uani C237 c 0.4494(6) 0.3313(3) 0.4007(5) 0.0692 0.702(16) Uani C311 c 0.7218(4) 0.02174(16) 0.5572(2) 0.0438 1.0000 Uani C312 c 0.6472(4) 0.02087(17) 0.5841(3) 0.0537 1.0000 Uani C313 c 0.6317(4) -0.0081(2) 0.6207(3) 0.0650 1.0000 Uani C314 c 0.6896(5) -0.0363(2) 0.6310(3) 0.0784 1.0000 Uani C315 c 0.7632(5) -0.0355(2) 0.6047(4) 0.0808 1.0000 Uani C316 c 0.7786(4) -0.0067(2) 0.5676(3) 0.0702 1.0000 Uani C321 c 0.8421(4) 0.05044(16) 0.4839(2) 0.0442 1.0000 Uani C322 c 0.9060(3) 0.0719(2) 0.5043(3) 0.0525 1.0000 Uani C323 c 0.9849(4) 0.0639(3) 0.4867(3) 0.0716 1.0000 Uani C324 c 0.9971(5) 0.0358(3) 0.4482(4) 0.0875 1.0000 Uani C325 c 0.9326(6) 0.0153(3) 0.4286(4) 0.0883 1.0000 Uani C326 c 0.8567(4) 0.0217(2) 0.4463(3) 0.0657 1.0000 Uani C331 c 0.6779(4) 0.04355(17) 0.4521(3) 0.0511 1.0000 Uani C332 c 0.6839(4) 0.0607(2) 0.4037(3) 0.0629 1.0000 Uani C333 c 0.6457(5) 0.0457(3) 0.3586(3) 0.0796 1.0000 Uani C334 c 0.5988(5) 0.0132(3) 0.3634(4) 0.0856 1.0000 Uani C335 c 0.5887(5) -0.0041(3) 0.4112(4) 0.0923 1.0000 Uani C336 c 0.6279(4) 0.0108(2) 0.4558(3) 0.0710 1.0000 Uani C411 c 0.6059(4) 0.28690(15) 0.5932(2) 0.0393 1.0000 Uani C412 c 0.6825(4) 0.29224(17) 0.5711(2) 0.0452 1.0000 Uani C413 c 0.7061(5) 0.3284(2) 0.5533(3) 0.0693 1.0000 Uani C414 c 0.6538(7) 0.3594(2) 0.5575(3) 0.0893 1.0000 Uani C415 c 0.5786(6) 0.3543(2) 0.5812(3) 0.0787 1.0000 Uani C416 c 0.5539(5) 0.31819(17) 0.5988(2) 0.0556 1.0000 Uani C421 c 0.4677(3) 0.23392(16) 0.6025(2) 0.0354 1.0000 Uani C422 c 0.4236(3) 0.20709(18) 0.6326(2) 0.0444 1.0000 Uani C423 c 0.3414(4) 0.20083(19) 0.6231(2) 0.0538 1.0000 Uani C424 c 0.3028(4) 0.2216(2) 0.5837(3) 0.0597 1.0000 Uani C425 c 0.3447(4) 0.2482(2) 0.5535(3) 0.0590 1.0000 Uani C426 c 0.4276(3) 0.25380(18) 0.5620(2) 0.0446 1.0000 Uani C431 c 0.5800(3) 0.23910(16) 0.6871(2) 0.0333 1.0000 Uani C432 c 0.5828(3) 0.20408(17) 0.7148(2) 0.0380 1.0000 Uani C433 c 0.5846(4) 0.2039(2) 0.7695(2) 0.0533 1.0000 Uani C434 c 0.5859(4) 0.2384(2) 0.7973(2) 0.0622 1.0000 Uani C435 c 0.5835(4) 0.2730(2) 0.7702(3) 0.0617 1.0000 Uani C436 c 0.5808(4) 0.27364(18) 0.7153(2) 0.0448 1.0000 Uani C501 c 0.2442(16) 0.3643(8) 0.8055(11) 0.14(1) 0.480(13) Uiso C502 c 0.1895(17) 0.3829(8) 0.7763(11) 0.150(11) 0.480(13) Uiso C503 c 0.390(2) 0.355(1) 0.8290(14) 0.181(14) 0.480(13) Uiso C504 c 0.4606(19) 0.3709(9) 0.8107(13) 0.176(13) 0.480(13) Uiso H1 h 0.7339(13) 0.1693(3) 0.5477(16) 0.0300 1.0000 Uiso H1131 h 0.7470 0.25136 0.6531 0.0426 1.0000 Uiso H1141 h 0.8382 0.24745 0.7275 0.0550 0.251 Uiso H1151 h 0.8730 0.1855 0.7629 0.0641 1.0000 Uiso H1161 h 0.8212 0.12777 0.7231 0.0633 1.0000 Uiso H1171 h 0.8264 0.2830 0.7148 0.0860 0.749 Uiso H1172 h 0.8305 0.2620 0.7728 0.0860 0.749 Uiso H1173 h 0.9089 0.2603 0.7332 0.0860 0.749 Uiso H1221 h 0.5605 0.10623 0.5870 0.0518 1.0000 Uiso H1231 h 0.4271 0.10009 0.6237 0.0643 1.0000 Uiso H1241 h 0.4107 0.0926 0.7174 0.0763 1.0000 Uiso H1251 h 0.5262 0.0963 0.7735 0.0796 1.0000 Uiso H1261 h 0.6590 0.10323 0.7377 0.0604 1.0000 Uiso H1321 h 0.8889 0.09708 0.6168 0.0610 1.0000 Uiso H1331 h 0.9850 0.0519 0.6495 0.0719 1.0000 Uiso H1341 h 0.9434 0.0018 0.7095 0.1005 0.749 Uiso H1351 h 0.8062 -0.0018 0.7370 0.1069 1.0000 Uiso H1361 h 0.7070 0.0436 0.7045 0.0835 1.0000 Uiso H1371 h 1.022 0.0023 0.6989 0.1585 0.251 Uiso H1372 h 0.974 -0.0017 0.7554 0.1585 0.251 Uiso H1373 h 0.956 -0.0326 0.7078 0.1585 0.251 Uiso H2131 h 0.8497 0.12438 0.4413 0.0509 1.0000 Uiso H2141 h 0.8528 0.15212 0.3556 0.0632 0.702 Uiso H2151 h 0.7407 0.1905 0.3243 0.0656 1.0000 Uiso H2161 h 0.6283 0.20249 0.3820 0.0556 1.0000 Uiso H2171 h 0.9092 0.1345 0.3543 0.0797 0.298 Uiso H2172 h 0.8865 0.1766 0.3281 0.0797 0.298 Uiso H2173 h 0.8393 0.1373 0.3086 0.0797 0.298 Uiso H2221 h 0.4449 0.1708 0.5467 0.0619 1.0000 Uiso H2231 h 0.3381 0.1243 0.5405 0.0689 1.0000 Uiso H2241 h 0.3502 0.0715 0.4804 0.0949 1.0000 Uiso H2251 h 0.4691 0.0651 0.4283 0.1392 1.0000 Uiso H2261 h 0.5727 0.1133 0.4317 0.0907 1.0000 Uiso H2321 h 0.6458 0.26134 0.4802 0.0484 1.0000 Uiso H2331 h 0.5916 0.31970 0.4457 0.0587 1.0000 Uiso H2341 h 0.4562 0.31892 0.4079 0.0632 0.298 Uiso H2351 h 0.3851 0.2588 0.4013 0.0688 1.0000 Uiso H2361 h 0.4402 0.20090 0.4374 0.0585 1.0000 Uiso H2371 h 0.4897 0.3525 0.4072 0.0828 0.702 Uiso H2372 h 0.3971 0.3377 0.4189 0.0828 0.702 Uiso H2373 h 0.4397 0.3286 0.3618 0.0828 0.702 Uiso H3121 h 0.6052 0.04124 0.5769 0.0644 1.0000 Uiso H3131 h 0.5785 -0.0087 0.6398 0.0781 1.0000 Uiso H3141 h 0.6782 -0.0573 0.6574 0.0941 1.0000 Uiso H3151 h 0.8054 -0.0557 0.6125 0.0971 1.0000 Uiso H3161 h 0.8315 -0.0066 0.5482 0.0843 1.0000 Uiso H3221 h 0.8960 0.0927 0.5311 0.0629 1.0000 Uiso H3231 h 1.0321 0.0783 0.5020 0.0859 1.0000 Uiso H3241 h 1.0532 0.0305 0.4347 0.1050 1.0000 Uiso H3251 h 0.9420 -0.0048 0.4007 0.1061 1.0000 Uiso H3261 h 0.8106 0.0058 0.4323 0.0789 1.0000 Uiso H3321 h 0.7171 0.0849 0.4002 0.0755 1.0000 Uiso H3331 h 0.6527 0.0587 0.3234 0.0955 1.0000 Uiso H3341 h 0.5716 0.0021 0.3314 0.1027 1.0000 Uiso H3351 h 0.5532 -0.0276 0.4145 0.1107 1.0000 Uiso H3361 h 0.6201 -0.0021 0.4909 0.0853 1.0000 Uiso H4121 h 0.7206 0.26969 0.5681 0.0543 1.0000 Uiso H4131 h 0.7611 0.3320 0.5373 0.0831 1.0000 Uiso H4141 h 0.6700 0.3856 0.5435 0.1072 1.0000 Uiso H4151 h 0.5416 0.3772 0.5856 0.0945 1.0000 Uiso H4161 h 0.4992 0.31471 0.6154 0.0667 1.0000 Uiso H4221 h 0.4516 0.19220 0.6613 0.0533 1.0000 Uiso H4231 h 0.3106 0.18142 0.6447 0.0645 1.0000 Uiso H4241 h 0.2436 0.2173 0.5770 0.0716 1.0000 Uiso H4251 h 0.3158 0.2636 0.5256 0.0708 1.0000 Uiso H4261 h 0.4586 0.27219 0.5389 0.0535 1.0000 Uiso H4321 h 0.5835 0.17889 0.6950 0.0456 1.0000 Uiso H4331 h 0.5850 0.1785 0.7890 0.0639 1.0000 Uiso H4341 h 0.5885 0.2382 0.8369 0.0746 1.0000 Uiso H4351 h 0.5836 0.2981 0.7903 0.0740 1.0000 Uiso H4361 h 0.5795 0.29908 0.6961 0.0538 1.0000 Uiso H5011 h 0.2325 0.3705 0.8434 0.1667 0.480 Uiso H5012 h 0.2363 0.3358 0.7994 0.1667 0.480 Uiso H5021 h 0.1338 0.3743 0.7869 0.1799 0.480 Uiso H5022 h 0.1949 0.4116 0.7821 0.1799 0.480 Uiso H5023 h 0.1987 0.3768 0.7381 0.1799 0.480 Uiso H5031 h 0.381 0.362 0.8671 0.2164 0.480 Uiso H5032 h 0.390 0.326 0.8247 0.2164 0.480 Uiso H5041 h 0.5073 0.3603 0.8315 0.2112 0.480 Uiso H5042 h 0.4587 0.3999 0.8148 0.2112 0.480 Uiso H5043 h 0.4676 0.3642 0.7724 0.2112 0.480 Uiso 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 0.02686(9) 0.03161(9) 0.02872(9) -0.00301(9) 0.00100(9) 0.00122(9) Pt2 0.02340(8) 0.02997(9) 0.02230(8) -0.00168(9) -0.00056(8) -0.00041(9) P1 0.0359(7) 0.0396(8) 0.0332(7) 0.0017(6) -0.0033(6) 0.0043(6) P2 0.0313(7) 0.0393(8) 0.0257(6) -0.0009(6) -0.0030(5) -0.0011(6) P3 0.0361(8) 0.0368(7) 0.0470(8) -0.0066(7) 0.0008(6) 0.0016(6) P4 0.0308(7) 0.0341(7) 0.0276(7) -0.0015(6) 0.0019(5) 0.0019(6) P5 0.0543(11) 0.0695(13) 0.0882(15) -0.0015(12) 0.014(1) -0.0077(9) F1 0.143(5) 0.116(5) 0.226(8) 0.073(5) 0.035(5) -0.019(4) F2 0.119(4) 0.093(4) 0.137(5) 0.020(3) 0.030(4) 0.002(3) F3 0.244(16) 0.150(8) 0.099(7) -0.043(6) 0.069(8) 0.030(8) F4 0.137(9) 0.232(12) 0.15(1) -0.015(9) -0.067(7) -0.078(9) F5 0.259(17) 0.109(7) 0.336(18) -0.098(9) 0.195(15) -0.027(8) F6 0.096(7) 0.16(1) 0.37(2) 0.039(13) -0.12(1) -0.018(7) C111 0.038(3) 0.043(3) 0.030(3) -0.000(2) -0.006(2) 0.003(2) C112 0.024(2) 0.038(3) 0.026(2) -0.003(2) -0.0020(19) -0.003(2) C113 0.027(3) 0.043(3) 0.036(3) -0.003(2) 0.004(2) -0.004(2) C114 0.036(3) 0.064(4) 0.038(3) -0.017(3) -0.004(2) -0.011(3) C115 0.056(4) 0.068(4) 0.037(3) -0.005(3) -0.018(3) 0.005(4) C116 0.067(4) 0.053(4) 0.038(3) -0.006(3) -0.019(3) 0.014(3) C117 0.069(7) 0.081(7) 0.066(7) -0.010(5) -0.012(5) -0.008(6) C121 0.041(3) 0.040(3) 0.039(3) 0.001(3) 0.006(3) 0.004(3) C122 0.041(3) 0.039(3) 0.049(3) 0.001(3) -0.004(3) 0.000(3) C123 0.040(3) 0.051(4) 0.070(4) 0.007(3) 0.001(3) 0.006(3) C124 0.054(4) 0.060(4) 0.077(5) 0.015(4) 0.024(4) -0.003(3) C125 0.087(5) 0.060(4) 0.052(4) 0.008(3) 0.026(4) -0.011(4) C126 0.057(4) 0.056(4) 0.038(3) 0.005(3) 0.008(3) -0.005(3) C131 0.052(4) 0.041(3) 0.049(3) -0.006(3) -0.013(3) 0.007(3) C132 0.054(4) 0.057(4) 0.041(3) -0.011(3) -0.017(3) 0.011(3) C133 0.049(4) 0.063(4) 0.068(4) -0.017(4) -0.019(3) 0.021(3) C134 0.072(5) 0.071(5) 0.109(7) 0.002(5) -0.032(5) 0.024(4) C135 0.095(7) 0.059(5) 0.114(7) 0.036(5) -0.022(5) 0.007(5) C136 0.064(4) 0.056(4) 0.089(5) 0.026(4) -0.022(4) -0.000(4) C211 0.042(3) 0.043(3) 0.027(2) -0.002(2) 0.001(2) -0.006(2) C212 0.036(3) 0.039(3) 0.028(2) -0.005(2) 0.002(2) -0.001(2) C213 0.043(3) 0.048(3) 0.036(3) -0.005(3) 0.008(3) 0.004(3) C214 0.054(4) 0.059(4) 0.045(3) -0.011(3) 0.012(3) 0.004(3) C215 0.065(4) 0.069(4) 0.030(3) 0.002(3) 0.012(3) -0.001(3) C216 0.048(3) 0.059(4) 0.033(3) -0.001(3) -0.001(2) -0.001(3) C221 0.036(3) 0.043(3) 0.033(3) -0.001(2) -0.008(2) -0.001(2) C222 0.052(4) 0.066(4) 0.036(3) -0.002(3) 0.008(3) -0.019(3) C223 0.044(3) 0.070(4) 0.058(4) 0.012(4) -0.004(3) -0.014(3) C224 0.044(4) 0.071(5) 0.122(7) -0.008(5) -0.015(4) -0.021(4) C225 0.068(5) 0.084(6) 0.196(11) -0.083(7) 0.016(6) -0.027(5) C226 0.043(3) 0.078(5) 0.106(6) -0.044(5) 0.013(4) -0.015(3) C231 0.036(3) 0.050(3) 0.025(2) 0.002(3) 0.002(2) 0.006(2) C232 0.042(3) 0.047(3) 0.032(3) 0.001(3) 0.002(3) -0.002(3) C233 0.062(4) 0.042(3) 0.043(3) -0.000(3) 0.008(3) -0.002(3) C234 0.060(4) 0.049(4) 0.050(3) 0.009(3) -0.002(3) 0.016(3) C235 0.055(4) 0.067(4) 0.051(4) 0.011(4) -0.007(3) 0.004(3) C236 0.047(3) 0.055(4) 0.044(3) 0.010(3) -0.011(3) -0.005(3) C237 0.067(7) 0.048(6) 0.093(8) 0.009(5) -0.013(6) 0.005(5) C311 0.041(3) 0.038(3) 0.053(3) -0.000(2) 0.003(3) 0.001(3) C312 0.060(4) 0.038(3) 0.063(4) -0.006(3) -0.004(3) -0.004(3) C313 0.060(4) 0.057(4) 0.078(5) 0.001(4) 0.011(4) -0.015(4) C314 0.102(6) 0.046(4) 0.088(6) 0.016(4) 0.002(5) -0.016(4) C315 0.074(5) 0.053(4) 0.116(7) 0.028(5) 0.016(5) 0.011(4) C316 0.056(4) 0.059(4) 0.096(6) 0.013(4) 0.010(4) 0.007(4) C321 0.041(3) 0.043(3) 0.048(3) 0.001(3) 0.005(3) 0.009(3) C322 0.034(3) 0.068(4) 0.055(4) 0.010(3) 0.006(3) 0.008(3) C323 0.034(3) 0.095(6) 0.085(5) 0.040(5) 0.001(3) -0.001(4) C324 0.063(5) 0.108(7) 0.091(6) 0.027(6) 0.029(5) 0.042(5) C325 0.089(6) 0.078(6) 0.098(6) -0.007(5) 0.039(6) 0.027(5) C326 0.070(5) 0.058(4) 0.069(4) -0.011(3) 0.026(4) 0.020(4) C331 0.050(4) 0.038(3) 0.065(4) -0.014(3) -0.008(3) 0.002(3) C332 0.074(5) 0.054(4) 0.060(4) -0.006(3) 0.000(3) -0.011(4) C333 0.089(6) 0.095(6) 0.054(4) -0.021(4) -0.014(4) -0.018(5) C334 0.089(6) 0.100(7) 0.068(5) -0.030(5) -0.026(5) -0.005(5) C335 0.084(6) 0.082(6) 0.111(8) -0.028(6) -0.033(5) -0.020(5) C336 0.075(5) 0.058(4) 0.080(5) -0.002(4) -0.018(4) -0.010(4) C411 0.054(3) 0.032(3) 0.032(3) -0.002(2) -0.001(2) 0.006(3) C412 0.054(4) 0.042(3) 0.040(3) 0.002(3) -0.003(3) -0.008(3) C413 0.093(6) 0.055(4) 0.060(4) 0.007(3) -0.001(4) -0.031(4) C414 0.143(9) 0.047(4) 0.078(5) 0.023(4) -0.008(6) -0.023(6) C415 0.119(7) 0.045(4) 0.072(5) 0.006(4) -0.004(5) 0.007(4) C416 0.080(5) 0.036(3) 0.050(4) 0.002(3) -0.001(3) -0.003(3) C421 0.032(3) 0.044(3) 0.030(3) -0.002(2) 0.002(2) 0.004(2) C422 0.034(3) 0.059(4) 0.041(3) 0.000(3) -0.000(2) 0.002(3) C423 0.036(3) 0.077(5) 0.049(3) -0.002(3) 0.008(3) -0.013(3) C424 0.032(3) 0.091(5) 0.056(4) 0.003(4) 0.003(3) 0.003(3) C425 0.039(3) 0.083(5) 0.055(4) -0.004(3) -0.017(3) 0.018(4) C426 0.046(3) 0.054(4) 0.034(3) -0.005(3) -0.004(2) 0.009(3) C431 0.024(2) 0.044(3) 0.032(3) -0.006(2) 0.004(2) 0.001(2) C432 0.038(3) 0.047(3) 0.029(3) -0.000(2) 0.003(2) 0.002(2) C433 0.060(4) 0.064(4) 0.036(3) 0.007(3) -0.003(3) -0.002(3) C434 0.083(5) 0.083(5) 0.020(3) -0.004(3) -0.000(3) -0.011(4) C435 0.084(5) 0.058(4) 0.043(4) -0.013(3) -0.001(3) -0.005(4) C436 0.057(4) 0.042(3) 0.035(3) -0.005(3) 0.002(3) 0.002(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 . Pt2 . 2.7888(3) yes Pt1 . P1 . 2.3424(14) yes Pt1 . P3 . 2.3099(15) yes Pt1 . C212 . 2.071(5) yes Pt1 . H1 . 1.62(1) no Pt2 . P2 . 2.3602(13) yes Pt2 . P4 . 2.2958(13) yes Pt2 . C112 . 2.082(4) yes Pt2 . H1 . 1.62(1) no P1 . C111 . 1.828(6) yes P1 . C121 . 1.833(6) yes P1 . C131 . 1.830(6) yes P2 . C211 . 1.825(5) yes P2 . C221 . 1.827(5) yes P2 . C231 . 1.818(5) yes P3 . C311 . 1.825(6) yes P3 . C321 . 1.827(6) yes P3 . C331 . 1.825(6) yes P4 . C411 . 1.833(6) yes P4 . C421 . 1.830(5) yes P4 . C431 . 1.830(5) yes P5 . F1 . 1.551(6) yes P5 . F2 . 1.588(5) yes P5 . F3 . 1.512(8) yes P5 . F4 . 1.564(9) yes P5 . F5 . 1.563(9) yes P5 . F6 . 1.541(9) yes P5 . F7 . 1.52(1) yes P5 . F8 . 1.523(9) yes P5 . F9 . 1.515(9) yes P5 . F10 . 1.508(9) yes O1 . C501 . 1.48(3) yes O1 . C503 . 1.42(3) yes C111 . C112 . 1.393(7) yes C111 . C116 . 1.386(7) yes C112 . C113 . 1.389(7) yes C113 . C114 . 1.411(7) yes C113 . H1131 . 1.000 no C114 . C115 . 1.375(9) yes C114 . C117 . 1.505(11) yes C114 . H1141 . 1.000 no C115 . C116 . 1.384(9) yes C115 . H1151 . 1.000 no C116 . H1161 . 1.000 no C117 . H1171 . 1.000 no C117 . H1172 . 1.000 no C117 . H1173 . 1.000 no C121 . C122 . 1.379(8) yes C121 . C126 . 1.398(8) yes C122 . C123 . 1.395(8) yes C122 . H1221 . 1.000 no C123 . C124 . 1.39(1) yes C123 . H1231 . 1.000 no C124 . C125 . 1.38(1) yes C124 . H1241 . 1.000 no C125 . C126 . 1.382(9) yes C125 . H1251 . 1.000 no C126 . H1261 . 1.000 no C131 . C132 . 1.417(8) yes C131 . C136 . 1.383(9) yes C132 . C133 . 1.372(8) yes C132 . H1321 . 1.000 no C133 . C134 . 1.392(11) yes C133 . H1331 . 1.000 no C134 . C135 . 1.372(12) yes C134 . C137 . 1.50(4) yes C134 . H1341 . 1.000 no C135 . C136 . 1.41(1) yes C135 . H1351 . 1.000 no C136 . H1361 . 1.000 no C137 . H1371 . 1.000 no C137 . H1372 . 1.000 no C137 . H1373 . 1.000 no C211 . C212 . 1.403(7) yes C211 . C216 . 1.403(7) yes C212 . C213 . 1.398(7) yes C213 . C214 . 1.383(8) yes C213 . H2131 . 1.000 no C214 . C215 . 1.395(9) yes C214 . C217 . 1.41(2) yes C214 . H2141 . 1.000 no C215 . C216 . 1.388(8) yes C215 . H2151 . 1.000 no C216 . H2161 . 1.000 no C217 . H2171 . 1.000 no C217 . H2172 . 1.000 no C217 . H2173 . 1.000 no C221 . C222 . 1.370(8) yes C221 . C226 . 1.368(8) yes C222 . C223 . 1.385(8) yes C222 . H2221 . 1.000 no C223 . C224 . 1.36(1) yes C223 . H2231 . 1.000 no C224 . C225 . 1.371(11) yes C224 . H2241 . 1.000 no C225 . C226 . 1.38(1) yes C225 . H2251 . 1.000 no C226 . H2261 . 1.000 no C231 . C232 . 1.390(7) yes C231 . C236 . 1.386(7) yes C232 . C233 . 1.370(8) yes C232 . H2321 . 1.000 no C233 . C234 . 1.407(9) yes C233 . H2331 . 1.000 no C234 . C235 . 1.384(9) yes C234 . C237 . 1.47(1) yes C234 . H2341 . 1.000 no C235 . C236 . 1.379(8) yes C235 . H2351 . 1.000 no C236 . H2361 . 1.000 no C237 . H2371 . 1.000 no C237 . H2372 . 1.000 no C237 . H2373 . 1.000 no C311 . C312 . 1.405(8) yes C311 . C316 . 1.378(8) yes C312 . C313 . 1.382(9) yes C312 . H3121 . 1.000 no C313 . C314 . 1.38(1) yes C313 . H3131 . 1.000 no C314 . C315 . 1.381(11) yes C314 . H3141 . 1.000 no C315 . C316 . 1.39(1) yes C315 . H3151 . 1.000 no C316 . H3161 . 1.000 no C321 . C322 . 1.383(8) yes C321 . C326 . 1.390(8) yes C322 . C323 . 1.399(9) yes C322 . H3221 . 1.000 no C323 . C324 . 1.385(12) yes C323 . H3231 . 1.000 no C324 . C325 . 1.367(12) yes C324 . H3241 . 1.000 no C325 . C326 . 1.34(1) yes C325 . H3251 . 1.000 no C326 . H3261 . 1.000 no C331 . C332 . 1.362(9) yes C331 . C336 . 1.395(9) yes C332 . C333 . 1.398(9) yes C332 . H3321 . 1.000 no C333 . C334 . 1.363(11) yes C333 . H3331 . 1.000 no C334 . C335 . 1.357(12) yes C334 . H3341 . 1.000 no C335 . C336 . 1.39(1) yes C335 . H3351 . 1.000 no C336 . H3361 . 1.000 no C411 . C412 . 1.392(8) yes C411 . C416 . 1.381(8) yes C412 . C413 . 1.377(8) yes C412 . H4121 . 1.000 no C413 . C414 . 1.374(12) yes C413 . H4131 . 1.000 no C414 . C415 . 1.388(12) yes C414 . H4141 . 1.000 no C415 . C416 . 1.380(9) yes C415 . H4151 . 1.000 no C416 . H4161 . 1.000 no C421 . C422 . 1.397(8) yes C421 . C426 . 1.394(7) yes C422 . C423 . 1.391(8) yes C422 . H4221 . 1.000 no C423 . C424 . 1.382(9) yes C423 . H4231 . 1.000 no C424 . C425 . 1.375(9) yes C424 . H4241 . 1.000 no C425 . C426 . 1.396(8) yes C425 . H4251 . 1.000 no C426 . H4261 . 1.000 no C431 . C432 . 1.393(7) yes C431 . C436 . 1.384(7) yes C432 . C433 . 1.380(8) yes C432 . H4321 . 1.000 no C433 . C434 . 1.380(9) yes C433 . H4331 . 1.000 no C434 . C435 . 1.373(9) yes C434 . H4341 . 1.000 no C435 . C436 . 1.387(8) yes C435 . H4351 . 1.000 no C436 . H4361 . 1.000 no C501 . C502 . 1.33(3) yes C501 . H5011 . 1.000 no C501 . H5012 . 1.000 no C502 . H5021 . 1.000 no C502 . H5022 . 1.000 no C502 . H5023 . 1.000 no C503 . C504 . 1.36(4) yes C503 . H5031 . 1.000 no C503 . H5032 . 1.000 no C504 . H5041 . 1.000 no C504 . H5042 . 1.000 no C504 . H5043 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Pt2 . Pt1 . P1 . 77.65(3) yes Pt2 . Pt1 . P3 . 161.32(4) yes P1 . Pt1 . P3 . 100.52(5) yes Pt2 . Pt1 . C212 . 91.03(14) yes P1 . Pt1 . C212 . 166.54(14) yes P3 . Pt1 . C212 . 92.53(14) yes Pt2 . Pt1 . H1 . 30.5(4) no P1 . Pt1 . H1 . 91.2(14) no P3 . Pt1 . H1 . 165.5(8) no C212 . Pt1 . H1 . 75.4(14) no Pt1 . Pt2 . P2 . 77.06(3) yes Pt1 . Pt2 . P4 . 164.64(3) yes P2 . Pt2 . P4 . 101.04(5) yes Pt1 . Pt2 . C112 . 91.89(14) yes P2 . Pt2 . C112 . 168.02(13) yes P4 . Pt2 . C112 . 90.84(14) yes Pt1 . Pt2 . H1 . 30.4(4) no P2 . Pt2 . H1 . 83.6(15) no P4 . Pt2 . H1 . 164.9(4) no C112 . Pt2 . H1 . 84.6(15) no Pt1 . P1 . C111 . 107.81(18) yes Pt1 . P1 . C121 . 116.35(19) yes C111 . P1 . C121 . 103.4(3) yes Pt1 . P1 . C131 . 117.7(2) yes C111 . P1 . C131 . 102.4(3) yes C121 . P1 . C131 . 107.3(3) yes Pt2 . P2 . C211 . 107.01(17) yes Pt2 . P2 . C221 . 116.69(17) yes C211 . P2 . C221 . 106.9(2) yes Pt2 . P2 . C231 . 117.95(18) yes C211 . P2 . C231 . 103.3(2) yes C221 . P2 . C231 . 103.7(2) yes Pt1 . P3 . C311 . 115.57(19) yes Pt1 . P3 . C321 . 110.92(19) yes C311 . P3 . C321 . 104.3(3) yes Pt1 . P3 . C331 . 119.9(2) yes C311 . P3 . C331 . 102.7(3) yes C321 . P3 . C331 . 101.6(3) yes Pt2 . P4 . C411 . 110.60(18) yes Pt2 . P4 . C421 . 117.37(18) yes C411 . P4 . C421 . 105.9(3) yes Pt2 . P4 . C431 . 115.00(17) yes C411 . P4 . C431 . 105.5(2) yes C421 . P4 . C431 . 101.4(2) yes F1 . P5 . F2 . 179.0(4) yes F1 . P5 . F3 . 91.9(5) yes F2 . P5 . F3 . 88.3(4) yes F1 . P5 . F4 . 89.0(5) yes F2 . P5 . F4 . 90.1(5) yes F3 . P5 . F4 . 88.3(7) yes F1 . P5 . F5 . 90.2(5) yes F2 . P5 . F5 . 89.7(5) yes F3 . P5 . F5 . 177.9(7) yes F4 . P5 . F5 . 91.2(8) yes F1 . P5 . F6 . 93.7(5) yes F2 . P5 . F6 . 87.3(5) yes F3 . P5 . F6 . 93.1(8) yes F4 . P5 . F6 . 176.9(7) yes F5 . P5 . F6 . 87.3(8) yes F1 . P5 . F7 . 89.7(6) yes F2 . P5 . F7 . 91.1(6) yes F1 . P5 . F8 . 89.3(6) yes F2 . P5 . F8 . 90.0(5) yes F1 . P5 . F9 . 90.6(6) yes F2 . P5 . F9 . 88.6(6) yes F1 . P5 . F10 . 90.5(6) yes F2 . P5 . F10 . 90.1(6) yes F7 . P5 . F8 . 90.2(7) yes F7 . P5 . F9 . 179.6(7) yes F8 . P5 . F9 . 90.0(7) yes F7 . P5 . F10 . 89.7(7) yes F8 . P5 . F10 . 179.8(6) yes F9 . P5 . F10 . 90.1(7) yes C501 . O1 . C503 . 118.8(26) yes P1 . C111 . C112 . 118.0(4) yes P1 . C111 . C116 . 121.0(4) yes C112 . C111 . C116 . 121.0(5) yes Pt2 . C112 . C111 . 118.0(4) yes Pt2 . C112 . C113 . 124.0(4) yes C111 . C112 . C113 . 118.0(4) yes C112 . C113 . C114 . 121.2(5) yes C112 . C113 . H1131 . 119.4 no C114 . C113 . H1131 . 119.4 no C113 . C114 . C115 . 119.4(5) yes C113 . C114 . C117 . 119.1(7) yes C115 . C114 . C117 . 121.5(6) yes C113 . C114 . H1141 . 120.3 no C115 . C114 . H1141 . 120.3 no C114 . C115 . C116 . 120.0(5) yes C114 . C115 . H1151 . 120.0 no C116 . C115 . H1151 . 120.0 no C111 . C116 . C115 . 120.4(6) yes C111 . C116 . H1161 . 119.8 no C115 . C116 . H1161 . 119.8 no C114 . C117 . H1171 . 109.5 no C114 . C117 . H1172 . 109.5 no H1171 . C117 . H1172 . 109.475 no C114 . C117 . H1173 . 109.5 no H1171 . C117 . H1173 . 109.475 no H1172 . C117 . H1173 . 109.477 no P1 . C121 . C122 . 119.9(4) yes P1 . C121 . C126 . 120.4(5) yes C122 . C121 . C126 . 119.6(5) yes C121 . C122 . C123 . 120.6(6) yes C121 . C122 . H1221 . 119.7 no C123 . C122 . H1221 . 119.7 no C122 . C123 . C124 . 119.7(6) yes C122 . C123 . H1231 . 120.2 no C124 . C123 . H1231 . 120.2 no C123 . C124 . C125 . 119.4(6) yes C123 . C124 . H1241 . 120.3 no C125 . C124 . H1241 . 120.3 no C124 . C125 . C126 . 121.5(6) yes C124 . C125 . H1251 . 119.3 no C126 . C125 . H1251 . 119.3 no C121 . C126 . C125 . 119.2(6) yes C121 . C126 . H1261 . 120.4 no C125 . C126 . H1261 . 120.4 no P1 . C131 . C132 . 115.8(5) yes P1 . C131 . C136 . 125.4(5) yes C132 . C131 . C136 . 118.8(6) yes C131 . C132 . C133 . 121.0(7) yes C131 . C132 . H1321 . 119.5 no C133 . C132 . H1321 . 119.5 no C132 . C133 . C134 . 120.2(7) yes C132 . C133 . H1331 . 119.9 no C134 . C133 . H1331 . 119.9 no C133 . C134 . C135 . 119.3(7) yes C133 . C134 . C137 . 116.0(19) yes C135 . C134 . C137 . 124.6(20) yes C133 . C134 . H1341 . 120.3 no C135 . C134 . H1341 . 120.3 no C134 . C135 . C136 . 121.5(8) yes C134 . C135 . H1351 . 119.2 no C136 . C135 . H1351 . 119.3 no C131 . C136 . C135 . 119.2(7) yes C131 . C136 . H1361 . 120.4 no C135 . C136 . H1361 . 120.4 no C134 . C137 . H1372 . 109.6 no H1371 . C137 . H1372 . 109.475 no C134 . C137 . H1373 . 109.4 no H1371 . C137 . H1373 . 109.476 no H1372 . C137 . H1373 . 109.475 no P2 . C211 . C212 . 117.8(4) yes P2 . C211 . C216 . 121.4(4) yes C212 . C211 . C216 . 120.8(5) yes Pt1 . C212 . C211 . 117.6(4) yes Pt1 . C212 . C213 . 124.9(4) yes C211 . C212 . C213 . 117.4(5) yes C212 . C213 . C214 . 121.8(5) yes C212 . C213 . H2131 . 119.1 no C214 . C213 . H2131 . 119.1 no C213 . C214 . C215 . 120.4(6) yes C213 . C214 . C217 . 127.2(12) yes C215 . C214 . C217 . 112.2(11) yes C213 . C214 . H2141 . 119.8 no C215 . C214 . H2141 . 119.8 no C214 . C215 . C216 . 118.9(5) yes C214 . C215 . H2151 . 120.5 no C216 . C215 . H2151 . 120.5 no C211 . C216 . C215 . 120.5(6) yes C211 . C216 . H2161 . 119.8 no C215 . C216 . H2161 . 119.7 no C214 . C217 . H2171 . 109.5 no C214 . C217 . H2172 . 109.5 no H2171 . C217 . H2172 . 109.476 no C214 . C217 . H2173 . 109.4 no H2171 . C217 . H2173 . 109.477 no H2172 . C217 . H2173 . 109.474 no P2 . C221 . C222 . 119.6(4) yes P2 . C221 . C226 . 121.5(4) yes C222 . C221 . C226 . 118.9(6) yes C221 . C222 . C223 . 121.4(6) yes C221 . C222 . H2221 . 119.3 no C223 . C222 . H2221 . 119.3 no C222 . C223 . C224 . 119.2(6) yes C222 . C223 . H2231 . 120.4 no C224 . C223 . H2231 . 120.4 no C223 . C224 . C225 . 119.8(7) yes C223 . C224 . H2241 . 120.1 no C225 . C224 . H2241 . 120.1 no C224 . C225 . C226 . 120.6(7) yes C224 . C225 . H2251 . 119.7 no C226 . C225 . H2251 . 119.7 no C221 . C226 . C225 . 120.0(7) yes C221 . C226 . H2261 . 120.0 no C225 . C226 . H2261 . 120.0 no P2 . C231 . C232 . 117.7(4) yes P2 . C231 . C236 . 124.2(4) yes C232 . C231 . C236 . 118.1(5) yes C231 . C232 . C233 . 122.9(5) yes C231 . C232 . H2321 . 118.6 no C233 . C232 . H2321 . 118.6 no C232 . C233 . C234 . 118.3(6) yes C232 . C233 . H2331 . 120.8 no C234 . C233 . H2331 . 120.8 no C233 . C234 . C235 . 119.2(6) yes C233 . C234 . C237 . 117.4(7) yes C235 . C234 . C237 . 123.4(7) yes C233 . C234 . H2341 . 120.4 no C235 . C234 . H2341 . 120.4 no C234 . C235 . C236 . 121.3(6) yes C234 . C235 . H2351 . 119.4 no C236 . C235 . H2351 . 119.4 no C231 . C236 . C235 . 120.1(6) yes C231 . C236 . H2361 . 119.9 no C235 . C236 . H2361 . 119.9 no C234 . C237 . H2371 . 109.5 no C234 . C237 . H2372 . 109.5 no H2371 . C237 . H2372 . 109.475 no C234 . C237 . H2373 . 109.5 no H2371 . C237 . H2373 . 109.474 no H2372 . C237 . H2373 . 109.476 no P3 . C311 . C312 . 118.8(4) yes P3 . C311 . C316 . 122.1(5) yes C312 . C311 . C316 . 119.0(6) yes C311 . C312 . C313 . 120.0(6) yes C311 . C312 . H3121 . 120.0 no C313 . C312 . H3121 . 120.0 no C312 . C313 . C314 . 120.2(7) yes C312 . C313 . H3131 . 119.9 no C314 . C313 . H3131 . 119.9 no C313 . C314 . C315 . 120.0(7) yes C313 . C314 . H3141 . 120.0 no C315 . C314 . H3141 . 120.0 no C314 . C315 . C316 . 119.9(7) yes C314 . C315 . H3151 . 120.1 no C316 . C315 . H3151 . 120.0 no C311 . C316 . C315 . 120.8(7) yes C311 . C316 . H3161 . 119.6 no C315 . C316 . H3161 . 119.6 no P3 . C321 . C322 . 119.1(4) yes P3 . C321 . C326 . 120.9(5) yes C322 . C321 . C326 . 120.0(6) yes C321 . C322 . C323 . 118.9(7) yes C321 . C322 . H3221 . 120.5 no C323 . C322 . H3221 . 120.5 no C322 . C323 . C324 . 119.6(7) yes C322 . C323 . H3231 . 120.2 no C324 . C323 . H3231 . 120.2 no C323 . C324 . C325 . 120.0(7) yes C323 . C324 . H3241 . 120.0 no C325 . C324 . H3241 . 120.0 no C324 . C325 . C326 . 121.2(8) yes C324 . C325 . H3251 . 119.4 no C326 . C325 . H3251 . 119.4 no C321 . C326 . C325 . 120.2(8) yes C321 . C326 . H3261 . 119.9 no C325 . C326 . H3261 . 119.9 no P3 . C331 . C332 . 121.5(5) yes P3 . C331 . C336 . 121.4(5) yes C332 . C331 . C336 . 116.8(6) yes C331 . C332 . C333 . 122.7(7) yes C331 . C332 . H3321 . 118.7 no C333 . C332 . H3321 . 118.7 no C332 . C333 . C334 . 118.9(8) yes C332 . C333 . H3331 . 120.5 no C334 . C333 . H3331 . 120.5 no C333 . C334 . C335 . 120.5(7) yes C333 . C334 . H3341 . 119.8 no C335 . C334 . H3341 . 119.8 no C334 . C335 . C336 . 120.1(8) yes C334 . C335 . H3351 . 120.0 no C336 . C335 . H3351 . 120.0 no C331 . C336 . C335 . 121.0(8) yes C331 . C336 . H3361 . 119.5 no C335 . C336 . H3361 . 119.5 no P4 . C411 . C412 . 118.4(4) yes P4 . C411 . C416 . 121.6(5) yes C412 . C411 . C416 . 120.0(5) yes C411 . C412 . C413 . 120.4(6) yes C411 . C412 . H4121 . 119.8 no C413 . C412 . H4121 . 119.8 no C412 . C413 . C414 . 119.9(7) yes C412 . C413 . H4131 . 120.1 no C414 . C413 . H4131 . 120.1 no C413 . C414 . C415 . 119.6(7) yes C413 . C414 . H4141 . 120.2 no C415 . C414 . H4141 . 120.2 no C414 . C415 . C416 . 121.1(8) yes C414 . C415 . H4151 . 119.5 no C416 . C415 . H4151 . 119.5 no C411 . C416 . C415 . 119.0(7) yes C411 . C416 . H4161 . 120.5 no C415 . C416 . H4161 . 120.5 no P4 . C421 . C422 . 117.8(4) yes P4 . C421 . C426 . 123.5(4) yes C422 . C421 . C426 . 118.5(5) yes C421 . C422 . C423 . 120.9(5) yes C421 . C422 . H4221 . 119.6 no C423 . C422 . H4221 . 119.6 no C422 . C423 . C424 . 119.5(6) yes C422 . C423 . H4231 . 120.3 no C424 . C423 . H4231 . 120.3 no C423 . C424 . C425 . 120.8(6) yes C423 . C424 . H4241 . 119.6 no C425 . C424 . H4241 . 119.6 no C424 . C425 . C426 . 119.8(6) yes C424 . C425 . H4251 . 120.1 no C426 . C425 . H4251 . 120.1 no C421 . C426 . C425 . 120.6(6) yes C421 . C426 . H4261 . 119.7 no C425 . C426 . H4261 . 119.7 no P4 . C431 . C432 . 118.9(4) yes P4 . C431 . C436 . 122.3(4) yes C432 . C431 . C436 . 118.8(5) yes C431 . C432 . C433 . 120.5(6) yes C431 . C432 . H4321 . 119.7 no C433 . C432 . H4321 . 119.7 no C432 . C433 . C434 . 120.4(6) yes C432 . C433 . H4331 . 119.8 no C434 . C433 . H4331 . 119.8 no C433 . C434 . C435 . 119.4(5) yes C433 . C434 . H4341 . 120.3 no C435 . C434 . H4341 . 120.3 no C434 . C435 . C436 . 120.8(6) yes C434 . C435 . H4351 . 119.6 no C436 . C435 . H4351 . 119.6 no C431 . C436 . C435 . 120.1(6) yes C431 . C436 . H4361 . 119.9 no C435 . C436 . H4361 . 119.9 no O1 . C501 . C502 . 117.9(26) yes O1 . C501 . H5011 . 107.2 no C502 . C501 . H5011 . 107.3 no O1 . C501 . H5012 . 107.3) no C502 . C501 . H5012 . 107.5 no H5011 . C501 . H5012 . 109.466 no C501 . C502 . H5021 . 109.5 no C501 . C502 . H5022 . 109.5 no H5021 . C502 . H5022 . 109.475 no C501 . C502 . H5023 . 109.4 no H5021 . C502 . H5023 . 109.477 no H5022 . C502 . H5023 . 109.477 no O1 . C503 . C504 . 102.4(30) yes O1 . C503 . H5031 . 111.3 no C504 . C503 . H5031 . 111.3 no O1 . C503 . H5032 . 111.1 no C504 . C503 . H5032 . 111.1 no H5031 . C503 . H5032 . 109.466 no C503 . C504 . H5041 . 109.3 no C503 . C504 . H5042 . 109.4 no H5041 . C504 . H5042 . 109.476 no C503 . C504 . H5043 . 109.6 no H5041 . C504 . H5043 . 109.476 no H5042 . C504 . H5043 . 109.475 no Pt1 . H1 . Pt2 . 119.0(8) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F1 O2 3.54(3) . 3_545 no F1 C325 3.58(1) . 2_656 no F2 C423 3.449(8) . . no F2 C233 3.468(8) . 4_456 no F2 C424 3.481(9) . . no F2 C223 3.485(8) . . no F3 C125 3.39(1) . 8_456 no F3 C126 3.40(1) . 8_456 no F3 C433 3.49(1) . 8_456 no F4 C323 3.29(1) . 1_455 no F4 C237 3.60(2) . 4_456 no F5 C326 3.42(1) . 2_656 no F5 C223 3.57(2) . . no F6 C123 3.47(1) . . no F7 C126 3.42(2) . 8_456 no F8 C237 3.17(2) . 4_456 no F8 C133 3.55(2) . 1_455 no F9 C326 3.32(2) . 2_656 no F9 C325 3.42(2) . 2_656 no F9 C323 3.51(2) . 1_455 no F10 C223 3.38(2) . . no O1 O3 2.30(5) . . no O1 C217 3.57(3) . 4_456 no O2 O3 2.17(5) . . no O2 C137 2.69(6) . 3_655 no O3 C504 2.31(6) . . no O3 C503 2.91(6) . . no O3 C217 3.25(5) . 4_456 no O3 C137 3.48(7) . 3_655 no O3 C501 3.57(6) . . no C111 C237 3.56(1) . 4_556 no C125 C133 3.58(1) . 8_456 no C132 C237 3.59(1) . 4_556 no C324 C324 3.59(2) . 2_756 no #------------------------------------------------------------------------------ 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 Pt2 P2 C211 . . . . -45.6(2) no Pt1 Pt2 P2 C221 . . . . 74.1(2) no Pt1 Pt2 P2 C231 . . . . -161.3(2) no Pt1 Pt2 P4 C411 . . . . -164.8(2) no Pt1 Pt2 P4 C421 . . . . -43.3(3) no Pt1 Pt2 P4 C431 . . . . 75.8(2) no Pt1 Pt2 C112 C111 . . . . -31.7(4) no Pt1 Pt2 C112 C113 . . . . 147.9(4) no Pt1 P1 C111 C112 . . . . 39.8(4) no Pt1 P1 C111 C116 . . . . -140.7(4) no Pt1 P1 C121 C122 . . . . 2.8(5) no Pt1 P1 C121 C126 . . . . -173.0(4) no Pt1 P1 C131 C132 . . . . 49.4(5) no Pt1 P1 C131 C136 . . . . -132.5(5) no Pt1 P3 C311 C312 . . . . 57.4(5) no Pt1 P3 C311 C316 . . . . -124.4(5) no Pt1 P3 C321 C322 . . . . 26.3(5) no Pt1 P3 C321 C326 . . . . -154.9(5) no Pt1 P3 C331 C332 . . . . 60.8(6) no Pt1 P3 C331 C336 . . . . -124.9(5) no Pt1 C212 C211 P2 . . . . 5.2(6) no Pt1 C212 C211 C216 . . . . -177.6(4) no Pt1 C212 C213 C214 . . . . 179.8(4) no Pt2 Pt1 P1 C111 . . . . -44.5(2) no Pt2 Pt1 P1 C121 . . . . 71.1(2) no Pt2 Pt1 P1 C131 . . . . -159.6(2) no Pt2 Pt1 P3 C311 . . . . -71.2(3) no Pt2 Pt1 P3 C321 . . . . 170.4(2) no Pt2 Pt1 P3 C331 . . . . 52.5(3) no Pt2 Pt1 C212 C211 . . . . -36.5(4) no Pt2 Pt1 C212 C213 . . . . 139.5(4) no Pt2 P2 C211 C212 . . . . 38.0(4) no Pt2 P2 C211 C216 . . . . -139.2(4) no Pt2 P2 C221 C222 . . . . 60.7(5) no Pt2 P2 C221 C226 . . . . -120.2(5) no Pt2 P2 C231 C232 . . . . 44.1(5) no Pt2 P2 C231 C236 . . . . -136.0(4) no Pt2 P4 C411 C412 . . . . -18.1(5) no Pt2 P4 C411 C416 . . . . 162.3(4) no Pt2 P4 C421 C422 . . . . 80.5(4) no Pt2 P4 C421 C426 . . . . -94.0(5) no Pt2 P4 C431 C432 . . . . -40.5(4) no Pt2 P4 C431 C436 . . . . 138.6(4) no Pt2 C112 C111 P1 . . . . 0.7(5) no Pt2 C112 C111 C116 . . . . -178.8(4) no Pt2 C112 C113 C114 . . . . -178.5(4) no P1 Pt1 Pt2 P2 . . . . -146.15(5) no P1 Pt1 Pt2 P4 . . . . -61.6(1) no P1 Pt1 Pt2 C112 . . . . 38.5(1) no P1 Pt1 P3 C311 . . . . 11.3(2) no P1 Pt1 P3 C321 . . . . -107.1(2) no P1 Pt1 P3 C331 . . . . 135.1(3) no P1 Pt1 C212 C211 . . . . -69.1(8) no P1 Pt1 C212 C213 . . . . 107.0(7) no P1 C111 C112 C113 . . . . -178.9(4) no P1 C111 C116 C115 . . . . 177.7(5) no P1 C121 C122 C123 . . . . -177.0(4) no P1 C121 C126 C125 . . . . 177.4(5) no P1 C131 C132 C133 . . . . 178.7(5) no P1 C131 C136 C135 . . . . -178.5(6) no P2 Pt2 Pt1 P3 . . . . -59.8(1) no P2 Pt2 Pt1 C212 . . . . 41.2(1) no P2 Pt2 P4 C411 . . . . -83.5(2) no P2 Pt2 P4 C421 . . . . 38.0(2) no P2 Pt2 P4 C431 . . . . 157.1(2) no P2 Pt2 C112 C111 . . . . -54.2(9) no P2 Pt2 C112 C113 . . . . 125.4(6) no P2 C211 C212 C213 . . . . -171.2(4) no P2 C211 C216 C215 . . . . 172.9(5) no P2 C221 C222 C223 . . . . 177.8(5) no P2 C221 C226 C225 . . . . -179.4(7) no P2 C231 C232 C233 . . . . -177.9(4) no P2 C231 C236 C235 . . . . 178.5(5) no P3 Pt1 Pt2 P4 . . . . 24.7(2) no P3 Pt1 Pt2 C112 . . . . 124.9(2) no P3 Pt1 P1 C111 . . . . 154.5(2) no P3 Pt1 P1 C121 . . . . -89.9(2) no P3 Pt1 P1 C131 . . . . 39.4(2) no P3 Pt1 C212 C211 . . . . 125.1(4) no P3 Pt1 C212 C213 . . . . -58.8(5) no P3 C311 C312 C313 . . . . 178.7(5) no P3 C311 C316 C315 . . . . -179.2(6) no P3 C321 C322 C323 . . . . 178.3(6) no P3 C321 C326 C325 . . . . 179.5(6) no P3 C331 C332 C333 . . . . 171.4(6) no P3 C331 C336 C335 . . . . -172.3(6) no P4 Pt2 Pt1 C212 . . . . 125.8(2) no P4 Pt2 P2 C211 . . . . 150.0(2) no P4 Pt2 P2 C221 . . . . -90.3(2) no P4 Pt2 P2 C231 . . . . 34.3(2) no P4 Pt2 C112 C111 . . . . 133.2(4) no P4 Pt2 C112 C113 . . . . -47.2(4) no P4 C411 C412 C413 . . . . 178.5(5) no P4 C411 C416 C415 . . . . -179.1(5) no P4 C421 C422 C423 . . . . -175.9(4) no P4 C421 C426 C425 . . . . 177.3(5) no P4 C431 C432 C433 . . . . -179.6(4) no P4 C431 C436 C435 . . . . -179.7(5) no C111 P1 Pt1 C212 . . . . -11.1(6) no C111 P1 C121 C122 . . . . 120.8(5) no C111 P1 C121 C126 . . . . -55.0(5) no C111 P1 C131 C132 . . . . -68.6(5) no C111 P1 C131 C136 . . . . 109.5(6) no C111 C112 C113 C114 . . . . 1.1(7) no C111 C116 C115 C114 . . . . 1.4(9) no C112 Pt2 Pt1 C212 . . . . -134.1(2) no C112 Pt2 P2 C211 . . . . -22.5(7) no C112 Pt2 P2 C221 . . . . 97.2(7) no C112 Pt2 P2 C231 . . . . -138.2(7) no C112 Pt2 P4 C411 . . . . 94.9(2) no C112 Pt2 P4 C421 . . . . -143.5(2) no C112 Pt2 P4 C431 . . . . -24.4(2) no C112 C111 P1 C121 . . . . -84.0(4) no C112 C111 P1 C131 . . . . 164.6(4) no C112 C111 C116 C115 . . . . -2.8(8) no C112 C113 C114 C115 . . . . -2.5(8) no C112 C113 C114 C117 . . . . 177.7(6) no C113 C112 C111 C116 . . . . 1.6(7) no C113 C114 C115 C116 . . . . 1.2(8) no C116 C111 P1 C121 . . . . 95.5(5) no C116 C111 P1 C131 . . . . -15.9(5) no C116 C115 C114 C117 . . . . -179.0(6) no C121 P1 Pt1 C212 . . . . 104.5(6) no C121 P1 C131 C132 . . . . -177.2(4) no C121 P1 C131 C136 . . . . 0.9(6) no C121 C122 C123 C124 . . . . -1.0(9) no C121 C126 C125 C124 . . . . 0(1) no C122 C121 P1 C131 . . . . -131.3(5) no C122 C121 C126 C125 . . . . 1.5(9) no C122 C123 C124 C125 . . . . 3(1) no C123 C122 C121 C126 . . . . -1.1(9) no C123 C124 C125 C126 . . . . -2(1) no C126 C121 P1 C131 . . . . 52.8(5) no C131 P1 Pt1 C212 . . . . -126.2(6) no C131 C132 C133 C134 . . . . 0(1) no C131 C136 C135 C134 . . . . 0(1) no C132 C131 C136 C135 . . . . 0(1) no C132 C133 C134 C135 . . . . 0(1) no C132 C133 C134 C137 . . . . -177(2) no C133 C132 C131 C136 . . . . 0.4(9) no C133 C134 C135 C136 . . . . 1(1) no C136 C135 C134 C137 . . . . 177(2) no C211 P2 C221 C222 . . . . -179.6(4) no C211 P2 C221 C226 . . . . -0.5(6) no C211 P2 C231 C232 . . . . -73.6(4) no C211 P2 C231 C236 . . . . 106.3(5) no C211 C212 C213 C214 . . . . -4.1(8) no C211 C216 C215 C214 . . . . 0.2(9) no C212 Pt1 P3 C311 . . . . -172.0(3) no C212 Pt1 P3 C321 . . . . 69.6(2) no C212 Pt1 P3 C331 . . . . -48.3(3) no C212 C211 P2 C221 . . . . -87.7(4) no C212 C211 P2 C231 . . . . 163.2(4) no C212 C211 C216 C215 . . . . -4.2(9) no C212 C213 C214 C215 . . . . 0.2(9) no C212 C213 C214 C217 . . . . -175(1) no C213 C212 C211 C216 . . . . 6.0(8) no C213 C214 C215 C216 . . . . 1.8(9) no C216 C211 P2 C221 . . . . 95.1(5) no C216 C211 P2 C231 . . . . -14.1(5) no C216 C215 C214 C217 . . . . 177(1) no C221 P2 C231 C232 . . . . 174.9(4) no C221 P2 C231 C236 . . . . -5.2(5) no C221 C222 C223 C224 . . . . 1(1) no C221 C226 C225 C224 . . . . 2(1) no C222 C221 P2 C231 . . . . -70.8(5) no C222 C221 C226 C225 . . . . 0(1) no C222 C223 C224 C225 . . . . 1(1) no C223 C222 C221 C226 . . . . -1.4(9) no C223 C224 C225 C226 . . . . -2(2) no C226 C221 P2 C231 . . . . 108.3(5) no C231 C232 C233 C234 . . . . -0.4(8) no C231 C236 C235 C234 . . . . -1(1) no C232 C231 C236 C235 . . . . -1.7(8) no C232 C233 C234 C235 . . . . -2.1(9) no C232 C233 C234 C237 . . . . 179.9(7) no C233 C232 C231 C236 . . . . 2.2(8) no C233 C234 C235 C236 . . . . 3(1) no C236 C235 C234 C237 . . . . -179.4(8) no C311 P3 C321 C322 . . . . -98.7(5) no C311 P3 C321 C326 . . . . 80.0(5) no C311 P3 C331 C332 . . . . -169.4(6) no C311 P3 C331 C336 . . . . 4.9(6) no C311 C312 C313 C314 . . . . 0(1) no C311 C316 C315 C314 . . . . 1(1) no C312 C311 P3 C321 . . . . 179.4(5) no C312 C311 P3 C331 . . . . -74.9(5) no C312 C311 C316 C315 . . . . -1(1) no C312 C313 C314 C315 . . . . 0(1) no C313 C312 C311 C316 . . . . 0(1) no C313 C314 C315 C316 . . . . -1(1) no C316 C311 P3 C321 . . . . -2.3(6) no C316 C311 P3 C331 . . . . 103.3(6) no C321 P3 C331 C332 . . . . -61.7(6) no C321 P3 C331 C336 . . . . 112.6(6) no C321 C322 C323 C324 . . . . 2(1) no C321 C326 C325 C324 . . . . 2(1) no C322 C321 P3 C331 . . . . 154.8(5) no C322 C321 C326 C325 . . . . -2(1) no C322 C323 C324 C325 . . . . -2(1) no C323 C322 C321 C326 . . . . 0(1) no C323 C324 C325 C326 . . . . 0(2) no C326 C321 P3 C331 . . . . -26.4(6) no C331 C332 C333 C334 . . . . 2(1) no C331 C336 C335 C334 . . . . 0(1) no C332 C331 C336 C335 . . . . 2(1) no C332 C333 C334 C335 . . . . 1(1) no C333 C332 C331 C336 . . . . -3(1) no C333 C334 C335 C336 . . . . -1(1) no C411 P4 C421 C422 . . . . -155.6(4) no C411 P4 C421 C426 . . . . 30.0(5) no C411 P4 C431 C432 . . . . -162.6(4) no C411 P4 C431 C436 . . . . 16.4(5) no C411 C412 C413 C414 . . . . 0(1) no C411 C416 C415 C414 . . . . 1(1) no C412 C411 P4 C421 . . . . -146.2(4) no C412 C411 P4 C431 . . . . 106.9(4) no C412 C411 C416 C415 . . . . 1.3(9) no C412 C413 C414 C415 . . . . 2(1) no C413 C412 C411 C416 . . . . -1.9(9) no C413 C414 C415 C416 . . . . -3(1) no C416 C411 P4 C421 . . . . 34.2(5) no C416 C411 P4 C431 . . . . -72.7(5) no C421 P4 C431 C432 . . . . 87.2(4) no C421 P4 C431 C436 . . . . -93.7(5) no C421 C422 C423 C424 . . . . -0.5(9) no C421 C426 C425 C424 . . . . -3(1) no C422 C421 P4 C431 . . . . -45.7(5) no C422 C421 C426 C425 . . . . 2.8(8) no C422 C423 C424 C425 . . . . 0(1) no C423 C422 C421 C426 . . . . -1.1(8) no C423 C424 C425 C426 . . . . 1(1) no C426 C421 P4 C431 . . . . 139.9(5) no C431 C432 C433 C434 . . . . -1.8(9) no C431 C436 C435 C434 . . . . 0(1) no C432 C431 C436 C435 . . . . -0.7(9) no C432 C433 C434 C435 . . . . 1(1) no C433 C432 C431 C436 . . . . 1.4(8) no C433 C434 C435 C436 . . . . -1(1) no C501 O1 C503 C504 . . . . -177(3) no C502 C501 O1 C503 . . . . 176(3) no #------------------------------------------------------------------------------ #===END data_3_shp19 _database_code_depnum_ccdc_archive 'CCDC 645531' _audit_creation_date 02-22-11 _audit_creation_method CRYSTALS_ver_12-03-99 # 11220911 shp19 _audit_update_record ; 2002-11-22 - Report on C74 H62 P4 Pt2 by Anthony C. Willis for Steven Priver and Martin Bennett 2001-11-25 - passes checkcif tests with minor warnings ; #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref _refine_special_details ; \s^2^(Fo) is from averaging of equivalent reflections by CRYSTALS. H atoms ride on the atoms to which they were bonded. ; #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; ORTEP-II (1976) in teXsan (MSC, 1992-1997) ; #============================================================= _cell_length_a 12.6553(1) _cell_angle_alpha 90 _cell_length_b 23.2268(2) _cell_angle_beta 93.1174(3) _cell_length_c 20.6302(2) _cell_angle_gamma 90 _cell_volume 6055.11(9) _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21/n 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'Pt ' -2.3520 8.3880 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103 11.6883 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C74 H62 P4 Pt2 ' _chemical_formula_moiety ' C74 H62 P4 Pt2 ' _chemical_compound_source ; ? ; _chemical_formula_weight 1465.38 _cell_measurement_reflns_used 107664 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _cell_measurement_temperature 200 _cell_formula_units_Z 4 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' yellow ' _exptl_crystal_size_min 0.07 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_max 0.14 _exptl_crystal_density_diffrn 1.607 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 2871.811 _exptl_absorpt_coefficient_mu 4.765 # Sheldrick geometric definitions 0.62 0.72 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_measurement_method ' \f and \w scans with CCD ' _diffrn_special_details ; CCD data collecting conditions- phi and omega scans of width 1.3 deg at rate 117 sec/frame, crystal-detector distance 40mm, multiple scan sets so over 90 percent of data collected with 4-fold redundancy or more. ; # Absorption correction loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.080 -1 0 0 0.060 0 1 0 0.035 0 -1 0 0.040 0 -1 1 0.040 0 1 -1 0.040 0 -1 -1 0.055 0 1 1 0.040 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.582 _exptl_absorpt_correction_T_max 0.747 _exptl_absorpt_process_details ; via Gaussian method (Coppens, 1970) implemented in maXus (2000) ; #_diffrn_reflns_av_R_equivalents 0.039 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 200 _diffrn_reflns_number 124161 _reflns_number_total 13877 _diffrn_reflns_av_R_equivalents 0.05 # Number of reflections with Friedels Law is 13877 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 13881 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _reflns_number_gt 8705 _diffrn_reflns_theta_min 4.09 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _reflns_limit_h_min -16 _reflns_limit_h_max 16 _reflns_limit_k_min 0 _reflns_limit_k_max 30 _reflns_limit_l_min 0 _reflns_limit_l_max 26 _refine_diff_density_min -0.48 _refine_diff_density_max 0.43 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 8705 _refine_ls_number_parameters 721 _refine_ls_R_factor_gt 0.0174 _refine_ls_wR_factor_ref 0.0174 _refine_ls_goodness_of_fit_ref 1.0880 _refine_ls_shift/su_max 0.005659 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 0.537 0.267 0.558 0.113 0.177 ; _refine_ls_extinction_method None _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K. (2000). maXus Computer Program for the Solution and Refinement of Crystal Structures. Nonius, The Netherlands, MacScience, Japan & The University of Glasgow. Coppens, P. (1970). The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis. Crystallographic Computing. F. R. Ahmed, S. R. Hall and C. P. Huber, eds., Munksgaard. Copenhagen. pp 255-270. Carruthers, J.R. & Watkin, D.J. (1979) Acta Cryst., A35, 698-699. Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. 27, 435-435 COLLECT Software, Nonius BV 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.8. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Johnson, C.K. (1976) ORTEP-II, A Fortran Thermal-Ellipsoid Plot Program, Report ORNL-5138, Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type Pt1 pt 0.493231(9) 0.722749(5) 0.416247(6) 0.0186 1.0000 Uani Pt2 pt 0.549593(9) 0.626204(5) 0.362518(6) 0.0196 1.0000 Uani P1 p 0.66782(6) 0.74293(3) 0.39990(4) 0.0238 1.0000 Uani P2 p 0.38259(6) 0.63806(3) 0.31428(4) 0.0251 1.0000 Uani P3 p 0.43086(6) 0.80891(3) 0.45234(4) 0.0245 1.0000 Uani P4 p 0.61083(6) 0.54631(3) 0.31011(4) 0.0247 1.0000 Uani C111 c 0.7341(2) 0.68251(14) 0.44010(15) 0.0261 1.0000 Uani C112 c 0.6804(2) 0.63014(14) 0.42766(14) 0.0244 1.0000 Uani C113 c 0.7220(3) 0.58129(15) 0.45979(16) 0.0315 1.0000 Uani C114 c 0.8135(3) 0.58290(17) 0.50057(17) 0.0373 1.0000 Uani C115 c 0.8668(3) 0.63478(18) 0.50876(18) 0.0407 1.0000 Uani C116 c 0.8280(3) 0.68430(16) 0.47870(16) 0.0333 1.0000 Uani C117 c 0.8534(4) 0.5284(2) 0.5325(2) 0.0587 1.0000 Uani C121 c 0.7190(3) 0.74123(14) 0.31849(16) 0.0285 1.0000 Uani C122 c 0.6514(3) 0.73852(15) 0.26405(17) 0.0369 1.0000 Uani C123 c 0.6923(3) 0.73581(18) 0.20251(18) 0.0477 1.0000 Uani C124 c 0.8007(4) 0.73635(17) 0.1962(2) 0.0482 1.0000 Uani C125 c 0.8682(3) 0.73898(16) 0.25067(19) 0.0416 1.0000 Uani C126 c 0.8279(3) 0.74167(15) 0.31171(18) 0.0330 1.0000 Uani C131 c 0.7335(2) 0.80913(14) 0.43163(17) 0.0300 1.0000 Uani C132 c 0.7527(3) 0.81730(17) 0.49811(18) 0.0389 1.0000 Uani C133 c 0.7940(3) 0.86951(18) 0.5216(2) 0.0465 1.0000 Uani C134 c 0.8146(3) 0.91372(17) 0.4795(2) 0.0459 1.0000 Uani C135 c 0.7961(3) 0.90612(15) 0.4140(2) 0.0410 1.0000 Uani C136 c 0.7558(3) 0.85405(15) 0.39001(18) 0.0338 1.0000 Uani C211 c 0.3009(2) 0.65159(13) 0.38184(16) 0.0265 1.0000 Uani C212 c 0.3550(2) 0.68116(13) 0.43327(15) 0.0242 1.0000 Uani C213 c 0.3072(3) 0.68091(15) 0.49298(17) 0.0321 1.0000 Uani C214 c 0.2088(3) 0.65585(16) 0.50106(19) 0.0374 1.0000 Uani C215 c 0.1531(3) 0.63242(16) 0.44737(19) 0.0389 1.0000 Uani C216 c 0.1994(3) 0.62987(16) 0.38821(18) 0.0359 1.0000 Uani C217 c 0.1630(3) 0.6565(2) 0.5669(2) 0.0567 1.0000 Uani C221 c 0.3582(3) 0.69599(15) 0.25540(16) 0.0314 1.0000 Uani C222 c 0.4091(3) 0.69537(19) 0.19674(18) 0.0446 1.0000 Uani C223 c 0.3925(4) 0.7398(2) 0.1524(2) 0.0590 1.0000 Uani C224 c 0.3281(4) 0.7853(2) 0.1656(2) 0.0600 1.0000 Uani C225 c 0.2788(4) 0.78688(19) 0.2234(2) 0.0564 1.0000 Uani C226 c 0.2930(3) 0.74213(16) 0.26817(19) 0.0398 1.0000 Uani C231 c 0.3134(3) 0.57687(16) 0.27497(19) 0.0375 1.0000 Uani C232 c 0.3120(3) 0.52577(16) 0.3109(2) 0.0465 1.0000 Uani C233 c 0.2617(4) 0.4768(2) 0.2854(3) 0.0708 1.0000 Uani C234 c 0.2129(4) 0.4787(3) 0.2234(4) 0.0837 1.0000 Uani C235 c 0.2125(4) 0.5290(3) 0.1885(3) 0.0752 1.0000 Uani C236 c 0.2622(3) 0.5780(2) 0.2136(2) 0.0526 1.0000 Uani C311 c 0.4846(3) 0.86939(14) 0.40741(16) 0.0291 1.0000 Uani C312 c 0.4954(3) 0.86033(15) 0.34077(17) 0.0325 1.0000 Uani C313 c 0.5350(3) 0.90390(16) 0.30247(19) 0.0422 1.0000 Uani C314 c 0.5647(3) 0.95616(16) 0.3299(2) 0.0465 1.0000 Uani C315 c 0.5556(3) 0.96452(16) 0.3959(2) 0.0459 1.0000 Uani C316 c 0.5151(3) 0.92153(15) 0.43413(18) 0.0374 1.0000 Uani C321 c 0.4613(3) 0.82547(14) 0.53784(16) 0.0303 1.0000 Uani C322 c 0.5351(3) 0.79048(15) 0.57161(17) 0.0329 1.0000 Uani C323 c 0.5681(3) 0.80302(19) 0.63514(18) 0.0459 1.0000 Uani C324 c 0.5258(3) 0.84961(19) 0.66627(19) 0.0478 1.0000 Uani C325 c 0.4490(4) 0.88292(16) 0.63477(19) 0.0465 1.0000 Uani C326 c 0.4173(3) 0.87147(16) 0.57046(18) 0.0395 1.0000 Uani C331 c 0.2872(3) 0.82314(15) 0.44269(18) 0.0344 1.0000 Uani C332 c 0.2197(3) 0.80645(18) 0.4911(2) 0.0461 1.0000 Uani C333 c 0.1109(3) 0.8137(2) 0.4811(3) 0.0621 1.0000 Uani C334 c 0.0682(3) 0.8371(2) 0.4245(3) 0.0680 1.0000 Uani C335 c 0.1339(4) 0.8537(2) 0.3772(3) 0.0663 1.0000 Uani C336 c 0.2430(3) 0.84687(18) 0.3861(2) 0.0483 1.0000 Uani C411 c 0.5631(3) 0.47583(15) 0.33622(18) 0.0329 1.0000 Uani C412 c 0.5227(3) 0.47268(18) 0.3977(2) 0.0436 1.0000 Uani C413 c 0.4875(4) 0.4209(2) 0.4216(3) 0.0647 1.0000 Uani C414 c 0.4906(4) 0.3720(2) 0.3839(3) 0.0751 1.0000 Uani C415 c 0.5303(4) 0.37441(18) 0.3229(3) 0.0663 1.0000 Uani C416 c 0.5679(3) 0.42615(15) 0.2993(2) 0.0430 1.0000 Uani C421 c 0.5866(3) 0.54622(14) 0.22125(16) 0.0306 1.0000 Uani C422 c 0.6522(3) 0.57889(18) 0.18299(18) 0.0431 1.0000 Uani C423 c 0.6327(3) 0.5823(2) 0.1164(2) 0.0539 1.0000 Uani C424 c 0.5494(3) 0.5536(2) 0.0864(2) 0.0517 1.0000 Uani C425 c 0.4837(3) 0.52131(19) 0.12343(19) 0.0468 1.0000 Uani C426 c 0.5020(3) 0.51767(16) 0.19006(18) 0.0380 1.0000 Uani C431 c 0.7562(2) 0.53828(13) 0.31829(15) 0.0259 1.0000 Uani C432 c 0.8171(3) 0.58799(15) 0.31386(16) 0.0308 1.0000 Uani C433 c 0.9265(3) 0.58542(15) 0.32157(17) 0.0342 1.0000 Uani C434 c 0.9759(3) 0.53315(16) 0.33477(17) 0.0363 1.0000 Uani C435 c 0.9156(3) 0.48425(15) 0.34038(17) 0.0338 1.0000 Uani C436 c 0.8064(3) 0.48614(14) 0.33218(16) 0.0309 1.0000 Uani H1131 h 0.6844 0.54369 0.45318 0.0378 1.0000 Uiso H1151 h 0.9339 0.63642 0.53663 0.0485 1.0000 Uiso H1161 h 0.8673 0.72142 0.48467 0.0397 1.0000 Uiso H1171 h 0.8039 0.4961 0.5205 0.0699 1.0000 Uiso H1172 h 0.8575 0.5336 0.5807 0.0699 1.0000 Uiso H1173 h 0.9253 0.5193 0.5175 0.0699 1.0000 Uiso H1221 h 0.5731 0.73849 0.26848 0.0443 1.0000 Uiso H1231 h 0.6432 0.73347 0.16296 0.0572 1.0000 Uiso H1241 h 0.8298 0.73483 0.1521 0.0586 1.0000 Uiso H1251 h 0.9465 0.73895 0.24622 0.0507 1.0000 Uiso H1261 h 0.8773 0.74394 0.35114 0.0398 1.0000 Uiso H1321 h 0.7370 0.78570 0.52908 0.0468 1.0000 Uiso H1331 h 0.8086 0.87490 0.5694 0.0554 1.0000 Uiso H1341 h 0.8431 0.95121 0.4967 0.0547 1.0000 Uiso H1351 h 0.8116 0.93801 0.3834 0.0490 1.0000 Uiso H1361 h 0.7427 0.84893 0.34212 0.0405 1.0000 Uiso H2131 h 0.3452 0.69945 0.53127 0.0386 1.0000 Uiso H2151 h 0.0797 0.61743 0.45153 0.0469 1.0000 Uiso H2161 h 0.1598 0.61235 0.34984 0.0431 1.0000 Uiso H2171 h 0.2144 0.6750 0.5990 0.0687 1.0000 Uiso H2172 h 0.0953 0.6789 0.5646 0.0687 1.0000 Uiso H2173 h 0.1487 0.6162 0.5808 0.0687 1.0000 Uiso H2221 h 0.4574 0.66286 0.18683 0.0534 1.0000 Uiso H2231 h 0.4280 0.7386 0.1103 0.0707 1.0000 Uiso H2241 h 0.3169 0.8172 0.1333 0.0713 1.0000 Uiso H2251 h 0.2326 0.82028 0.2335 0.0671 1.0000 Uiso H2261 h 0.2559 0.74335 0.30973 0.0474 1.0000 Uiso H2321 h 0.3475 0.52443 0.3553 0.0563 1.0000 Uiso H2331 h 0.2607 0.4405 0.3115 0.0858 1.0000 Uiso H2341 h 0.1783 0.4434 0.2042 0.1004 1.0000 Uiso H2351 h 0.1758 0.5304 0.1444 0.0894 1.0000 Uiso H2361 h 0.2611 0.6143 0.1875 0.0625 1.0000 Uiso H3121 h 0.4745 0.82250 0.32075 0.0388 1.0000 Uiso H3131 h 0.5420 0.89733 0.25499 0.0506 1.0000 Uiso H3141 h 0.5924 0.98761 0.3024 0.0560 1.0000 Uiso H3151 h 0.5784 1.00192 0.4161 0.0551 1.0000 Uiso H3161 h 0.5080 0.92848 0.48153 0.0451 1.0000 Uiso H3221 h 0.5645 0.75604 0.54973 0.0397 1.0000 Uiso H3231 h 0.6226 0.77834 0.65849 0.0548 1.0000 Uiso H3241 h 0.5510 0.85919 0.71178 0.0575 1.0000 Uiso H3251 h 0.4159 0.91540 0.65819 0.0564 1.0000 Uiso H3261 h 0.3628 0.89636 0.54748 0.0478 1.0000 Uiso H3321 h 0.2497 0.78938 0.5326 0.0557 1.0000 Uiso H3331 h 0.0631 0.8017 0.5157 0.0750 1.0000 Uiso H3341 h -0.0101 0.8420 0.4178 0.0812 1.0000 Uiso H3351 h 0.1031 0.8709 0.3359 0.0787 1.0000 Uiso H3361 h 0.2898 0.85926 0.3512 0.0576 1.0000 Uiso H4121 h 0.5191 0.50827 0.4247 0.0525 1.0000 Uiso H4131 h 0.4600 0.4189 0.4661 0.0781 1.0000 Uiso H4141 h 0.4639 0.3346 0.4007 0.0900 1.0000 Uiso H4151 h 0.5320 0.33885 0.2957 0.0789 1.0000 Uiso H4161 h 0.5984 0.42751 0.2556 0.0513 1.0000 Uiso H4221 h 0.7138 0.60004 0.20396 0.0516 1.0000 Uiso H4231 h 0.6802 0.6060 0.0899 0.0647 1.0000 Uiso H4241 h 0.5361 0.5559 0.0382 0.0617 1.0000 Uiso H4251 h 0.4223 0.50035 0.10191 0.0558 1.0000 Uiso H4261 h 0.4535 0.49414 0.21611 0.0456 1.0000 Uiso H4321 h 0.7816 0.62585 0.30503 0.0371 1.0000 Uiso H4331 h 0.9697 0.62119 0.31761 0.0411 1.0000 Uiso H4341 h 1.0548 0.53096 0.34018 0.0435 1.0000 Uiso H4351 h 0.9514 0.44668 0.35058 0.0405 1.0000 Uiso H4361 h 0.7638 0.45017 0.33621 0.0371 1.0000 Uiso 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 0.01629(5) 0.01716(5) 0.02227(6) -0.00176(5) 0.00088(4) -0.00111(5) Pt2 0.01632(5) 0.01755(5) 0.02481(6) -0.00200(5) 0.00071(4) -0.00016(5) P1 0.0195(4) 0.0251(4) 0.0268(4) -0.0027(3) 0.0015(3) -0.0041(3) P2 0.0198(4) 0.0251(4) 0.0303(4) -0.0060(3) -0.0008(3) -0.0011(3) P3 0.0244(4) 0.0211(4) 0.0281(4) -0.0018(3) 0.0027(3) 0.0015(3) P4 0.0218(4) 0.0213(4) 0.0312(4) -0.0024(3) 0.0033(3) 0.0004(3) C111 0.0181(14) 0.0373(18) 0.0230(15) -0.0024(13) 0.0017(12) -0.0007(13) C112 0.0186(14) 0.0297(16) 0.0251(15) -0.0008(13) 0.0023(11) 0.0016(13) C113 0.0301(17) 0.0353(18) 0.0290(17) 0.0033(14) 0.0026(14) 0.0021(14) C114 0.037(2) 0.048(2) 0.0276(18) 0.0079(16) 0.0020(15) 0.0120(17) C115 0.0252(17) 0.059(3) 0.037(2) -0.0037(18) -0.0054(15) 0.0078(17) C116 0.0235(16) 0.0408(19) 0.0350(19) -0.0067(16) -0.0033(14) -0.0007(14) C117 0.055(3) 0.063(3) 0.057(3) 0.020(2) -0.008(2) 0.016(2) C121 0.0335(18) 0.0247(16) 0.0273(17) -0.0013(13) 0.0028(14) -0.0045(13) C122 0.041(2) 0.039(2) 0.0307(18) 0.0011(15) 0.0033(15) -0.0047(16) C123 0.058(3) 0.057(3) 0.0281(19) 0.0004(18) 0.0018(17) -0.009(2) C124 0.061(3) 0.049(2) 0.036(2) 0.0049(18) 0.0202(19) -0.006(2) C125 0.041(2) 0.036(2) 0.049(2) 0.0043(17) 0.0186(18) -0.0022(16) C126 0.0289(17) 0.0315(17) 0.039(2) -0.0007(15) 0.0079(15) -0.0062(14) C131 0.0179(15) 0.0325(18) 0.0396(19) -0.0051(15) 0.0029(13) -0.0022(13) C132 0.038(2) 0.042(2) 0.037(2) -0.0072(16) 0.0039(16) -0.0079(17) C133 0.046(2) 0.048(2) 0.044(2) -0.0151(19) -0.0053(18) -0.0052(19) C134 0.037(2) 0.033(2) 0.066(3) -0.0122(19) -0.0059(19) -0.0075(16) C135 0.038(2) 0.0265(18) 0.058(3) -0.0036(17) -0.0020(18) -0.0016(15) C136 0.0301(18) 0.0311(18) 0.040(2) -0.0028(15) -0.0006(15) -0.0007(14) C211 0.0193(15) 0.0249(15) 0.0353(18) -0.0007(14) 0.0007(13) 0.0010(12) C212 0.0214(15) 0.0208(14) 0.0304(16) -0.0012(12) 0.0023(12) -0.0018(12) C213 0.0283(17) 0.0333(18) 0.0349(18) -0.0019(15) 0.0027(14) -0.0056(14) C214 0.0320(19) 0.038(2) 0.043(2) 0.0015(16) 0.0132(16) -0.0027(15) C215 0.0256(17) 0.041(2) 0.050(2) -0.0080(18) 0.0055(15) -0.0080(15) C216 0.0237(16) 0.0356(19) 0.048(2) -0.0068(17) 0.0021(15) -0.0034(14) C217 0.048(2) 0.077(3) 0.047(2) -0.002(2) 0.019(2) -0.021(2) C221 0.0286(17) 0.0356(18) 0.0294(17) -0.0039(14) -0.0050(13) -0.0048(14) C222 0.038(2) 0.064(3) 0.032(2) -0.0002(18) -0.0014(16) -0.0012(19) C223 0.056(3) 0.088(4) 0.033(2) 0.013(2) -0.0003(19) -0.013(3) C224 0.069(3) 0.064(3) 0.045(2) 0.016(2) -0.014(2) -0.008(3) C225 0.072(3) 0.044(3) 0.052(3) 0.004(2) -0.012(2) 0.001(2) C226 0.045(2) 0.037(2) 0.036(2) -0.0036(16) -0.0065(16) 0.0014(17) C231 0.0206(16) 0.040(2) 0.052(2) -0.0161(18) 0.0016(15) 0.0012(15) C232 0.0286(19) 0.034(2) 0.078(3) -0.015(2) 0.0132(19) -0.0041(16) C233 0.042(3) 0.039(2) 0.133(5) -0.029(3) 0.022(3) -0.013(2) C234 0.035(2) 0.070(4) 0.145(6) -0.068(4) 0.003(3) -0.010(2) C235 0.041(3) 0.078(4) 0.105(4) -0.056(3) -0.016(3) 0.005(2) C236 0.031(2) 0.059(3) 0.067(3) -0.029(2) -0.0119(19) 0.0057(19) C311 0.0286(16) 0.0254(16) 0.0331(18) -0.0004(14) 0.0011(13) 0.0036(14) C312 0.0331(18) 0.0294(18) 0.0346(19) 0.0007(14) -0.0018(15) 0.0057(14) C313 0.052(2) 0.040(2) 0.034(2) 0.0104(16) 0.0030(17) 0.0028(18) C314 0.061(3) 0.031(2) 0.047(2) 0.0154(17) 0.006(2) -0.0068(18) C315 0.065(3) 0.0240(18) 0.049(2) -0.0016(17) 0.005(2) -0.0075(18) C316 0.047(2) 0.0262(18) 0.039(2) -0.0024(15) 0.0065(16) -0.0014(16) C321 0.0349(18) 0.0241(16) 0.0321(18) -0.0017(13) 0.0035(14) -0.0064(14) C322 0.0303(17) 0.0369(19) 0.0321(18) 0.0040(14) 0.0060(14) -0.0035(14) C323 0.039(2) 0.065(3) 0.033(2) 0.0062(19) -0.0026(16) -0.0085(19) C324 0.058(3) 0.058(3) 0.0275(19) -0.0037(18) 0.0059(18) -0.025(2) C325 0.073(3) 0.0317(19) 0.036(2) -0.0091(17) 0.0162(19) -0.012(2) C326 0.056(2) 0.0286(17) 0.0352(19) -0.0060(15) 0.0104(17) -0.0022(17) C331 0.0317(18) 0.0281(17) 0.043(2) -0.0056(15) -0.0014(15) 0.0043(14) C332 0.034(2) 0.046(2) 0.059(3) -0.0038(19) 0.0116(18) 0.0050(17) C333 0.036(2) 0.061(3) 0.090(4) -0.008(3) 0.015(2) 0.002(2) C334 0.029(2) 0.076(3) 0.098(4) -0.020(3) -0.005(2) 0.017(2) C335 0.046(3) 0.081(4) 0.070(3) -0.003(3) -0.016(2) 0.020(2) C336 0.037(2) 0.051(2) 0.056(3) 0.001(2) -0.0043(18) 0.0107(18) C411 0.0242(16) 0.0263(17) 0.048(2) 0.0033(15) 0.0010(15) 0.0006(13) C412 0.035(2) 0.042(2) 0.055(2) 0.0063(19) 0.0081(18) -0.0051(17) C413 0.063(3) 0.054(3) 0.078(3) 0.024(3) 0.015(3) -0.012(2) C414 0.066(3) 0.046(3) 0.114(5) 0.034(3) 0.004(3) -0.015(2) C415 0.060(3) 0.026(2) 0.111(4) -0.005(2) -0.009(3) -0.004(2) C416 0.039(2) 0.0212(17) 0.068(3) -0.0055(17) -0.0031(19) 0.0027(15) C421 0.0281(17) 0.0305(17) 0.0332(18) -0.0032(14) 0.0020(14) 0.0053(14) C422 0.037(2) 0.055(2) 0.037(2) 0.0076(18) 0.0001(16) -0.0102(18) C423 0.045(2) 0.077(3) 0.040(2) 0.015(2) 0.0045(18) -0.005(2) C424 0.045(2) 0.075(3) 0.034(2) 0.003(2) -0.0038(18) 0.010(2) C425 0.040(2) 0.062(3) 0.038(2) -0.0066(19) -0.0064(17) -0.0009(19) C426 0.0339(19) 0.041(2) 0.039(2) -0.0053(16) 0.0030(15) -0.0023(16) C431 0.0250(16) 0.0273(16) 0.0257(16) -0.0029(13) 0.0042(13) -0.0009(13) C432 0.0309(17) 0.0284(17) 0.0333(18) 0.0008(14) 0.0033(14) 0.0020(14) C433 0.0308(18) 0.0355(19) 0.0365(19) 0.0045(15) 0.0031(15) -0.0043(15) C434 0.0250(17) 0.047(2) 0.0365(19) 0.0069(17) 0.0003(14) 0.0009(15) C435 0.0299(18) 0.0318(18) 0.039(2) 0.0023(15) -0.0004(15) 0.0108(14) C436 0.0308(17) 0.0294(17) 0.0325(18) -0.0013(14) 0.0035(14) 0.0028(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 . Pt2 . 2.61762(16) yes Pt1 . P1 . 2.3014(8) yes Pt1 . P3 . 2.2905(8) yes Pt1 . C212 . 2.045(3) yes Pt2 . P2 . 2.3030(8) yes Pt2 . P4 . 2.3030(8) yes Pt2 . C112 . 2.077(3) yes P1 . C111 . 1.812(3) yes P1 . C121 . 1.833(3) yes P1 . C131 . 1.850(3) yes P2 . C211 . 1.808(3) yes P2 . C221 . 1.828(4) yes P2 . C231 . 1.835(4) yes P3 . C311 . 1.834(3) yes P3 . C321 . 1.826(3) yes P3 . C331 . 1.848(3) yes P4 . C411 . 1.836(3) yes P4 . C421 . 1.842(4) yes P4 . C431 . 1.847(3) yes C111 . C112 . 1.410(4) yes C111 . C116 . 1.395(4) yes C112 . C113 . 1.402(4) yes C113 . C114 . 1.394(5) yes C113 . H1131 . 1.000 no C114 . C115 . 1.387(5) yes C114 . C117 . 1.501(5) yes C115 . C116 . 1.384(5) yes C115 . H1151 . 1.000 no C116 . H1161 . 1.000 no C117 . H1171 . 1.000 no C117 . H1172 . 1.000 no C117 . H1173 . 1.000 no C121 . C122 . 1.376(5) yes C121 . C126 . 1.392(5) yes C122 . C123 . 1.399(5) yes C122 . H1221 . 1.000 no C123 . C124 . 1.385(6) yes C123 . H1231 . 1.000 no C124 . C125 . 1.376(6) yes C124 . H1241 . 1.000 no C125 . C126 . 1.385(5) yes C125 . H1251 . 1.000 no C126 . H1261 . 1.000 no C131 . C132 . 1.393(5) yes C131 . C136 . 1.390(5) yes C132 . C133 . 1.397(5) yes C132 . H1321 . 1.000 no C133 . C134 . 1.380(6) yes C133 . H1331 . 1.000 no C134 . C135 . 1.368(6) yes C134 . H1341 . 1.000 no C135 . C136 . 1.394(5) yes C135 . H1351 . 1.000 no C136 . H1361 . 1.000 no C211 . C212 . 1.410(4) yes C211 . C216 . 1.393(4) yes C212 . C213 . 1.401(5) yes C213 . C214 . 1.393(5) yes C213 . H2131 . 1.000 no C214 . C215 . 1.391(5) yes C214 . C217 . 1.505(5) yes C215 . C216 . 1.383(5) yes C215 . H2151 . 1.000 no C216 . H2161 . 1.000 no C217 . H2171 . 1.000 no C217 . H2172 . 1.000 no C217 . H2173 . 1.000 no C221 . C222 . 1.402(5) yes C221 . C226 . 1.386(5) yes C222 . C223 . 1.387(6) yes C222 . H2221 . 1.000 no C223 . C224 . 1.372(7) yes C223 . H2231 . 1.000 no C224 . C225 . 1.377(7) yes C224 . H2241 . 1.000 no C225 . C226 . 1.395(6) yes C225 . H2251 . 1.000 no C226 . H2261 . 1.000 no C231 . C232 . 1.399(6) yes C231 . C236 . 1.392(6) yes C232 . C233 . 1.392(6) yes C232 . H2321 . 1.000 no C233 . C234 . 1.391(8) yes C233 . H2331 . 1.000 no C234 . C235 . 1.373(9) yes C234 . H2341 . 1.000 no C235 . C236 . 1.386(6) yes C235 . H2351 . 1.000 no C236 . H2361 . 1.000 no C311 . C312 . 1.405(5) yes C311 . C316 . 1.377(5) yes C312 . C313 . 1.394(5) yes C312 . H3121 . 1.000 no C313 . C314 . 1.383(5) yes C313 . H3131 . 1.000 no C314 . C315 . 1.386(6) yes C314 . H3141 . 1.000 no C315 . C316 . 1.388(5) yes C315 . H3151 . 1.000 no C316 . H3161 . 1.000 no C321 . C322 . 1.396(5) yes C321 . C326 . 1.395(5) yes C322 . C323 . 1.385(5) yes C322 . H3221 . 1.000 no C323 . C324 . 1.381(6) yes C323 . H3231 . 1.000 no C324 . C325 . 1.378(6) yes C324 . H3241 . 1.000 no C325 . C326 . 1.390(5) yes C325 . H3251 . 1.000 no C326 . H3261 . 1.000 no C331 . C332 . 1.403(5) yes C331 . C336 . 1.382(5) yes C332 . C333 . 1.391(6) yes C332 . H3321 . 1.000 no C333 . C334 . 1.372(7) yes C333 . H3331 . 1.000 no C334 . C335 . 1.371(7) yes C334 . H3341 . 1.000 no C335 . C336 . 1.392(6) yes C335 . H3351 . 1.000 no C336 . H3361 . 1.000 no C411 . C412 . 1.395(5) yes C411 . C416 . 1.386(5) yes C412 . C413 . 1.383(6) yes C412 . H4121 . 1.000 no C413 . C414 . 1.379(8) yes C413 . H4131 . 1.000 no C414 . C415 . 1.380(8) yes C414 . H4141 . 1.000 no C415 . C416 . 1.391(6) yes C415 . H4151 . 1.000 no C416 . H4161 . 1.000 no C421 . C422 . 1.400(5) yes C421 . C426 . 1.388(5) yes C422 . C423 . 1.385(5) yes C422 . H4221 . 1.000 no C423 . C424 . 1.366(6) yes C423 . H4231 . 1.000 no C424 . C425 . 1.380(6) yes C424 . H4241 . 1.000 no C425 . C426 . 1.384(5) yes C425 . H4251 . 1.000 no C426 . H4261 . 1.000 no C431 . C432 . 1.394(4) yes C431 . C436 . 1.390(4) yes C432 . C433 . 1.386(5) yes C432 . H4321 . 1.000 no C433 . C434 . 1.386(5) yes C433 . H4331 . 1.000 no C434 . C435 . 1.377(5) yes C434 . H4341 . 1.000 no C435 . C436 . 1.384(5) yes C435 . H4351 . 1.000 no C436 . H4361 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Pt2 . Pt1 . P1 . 80.01(2) yes Pt2 . Pt1 . P3 . 173.12(2) yes P1 . Pt1 . P3 . 102.73(3) yes Pt2 . Pt1 . C212 . 85.61(8) yes P1 . Pt1 . C212 . 163.39(9) yes P3 . Pt1 . C212 . 92.50(9) yes Pt1 . Pt2 . P2 . 79.38(2) yes Pt1 . Pt2 . P4 . 174.52(2) yes P2 . Pt2 . P4 . 102.58(3) yes Pt1 . Pt2 . C112 . 85.08(9) yes P2 . Pt2 . C112 . 162.72(8) yes P4 . Pt2 . C112 . 93.58(9) yes Pt1 . P1 . C111 . 101.5(1) yes Pt1 . P1 . C121 . 121.33(11) yes C111 . P1 . C121 . 103.00(15) yes Pt1 . P1 . C131 . 122.2(1) yes C111 . P1 . C131 . 107.10(15) yes C121 . P1 . C131 . 99.65(15) yes Pt2 . P2 . C211 . 103.7(1) yes Pt2 . P2 . C221 . 119.55(11) yes C211 . P2 . C221 . 107.54(15) yes Pt2 . P2 . C231 . 120.18(12) yes C211 . P2 . C231 . 101.33(16) yes C221 . P2 . C231 . 102.54(17) yes Pt1 . P3 . C311 . 111.17(11) yes Pt1 . P3 . C321 . 116.09(11) yes C311 . P3 . C321 . 105.20(15) yes Pt1 . P3 . C331 . 118.40(11) yes C311 . P3 . C331 . 101.43(15) yes C321 . P3 . C331 . 102.78(16) yes Pt2 . P4 . C411 . 117.15(12) yes Pt2 . P4 . C421 . 115.22(11) yes C411 . P4 . C421 . 104.56(16) yes Pt2 . P4 . C431 . 113.4(1) yes C411 . P4 . C431 . 102.99(15) yes C421 . P4 . C431 . 101.63(15) yes P1 . C111 . C112 . 112.2(2) yes P1 . C111 . C116 . 126.6(3) yes C112 . C111 . C116 . 121.1(3) yes Pt2 . C112 . C111 . 121.0(2) yes Pt2 . C112 . C113 . 122.4(2) yes C111 . C112 . C113 . 116.6(3) yes C112 . C113 . C114 . 122.8(3) yes C112 . C113 . H1131 . 118.60 no C114 . C113 . H1131 . 118.6 no C113 . C114 . C115 . 118.6(3) yes C113 . C114 . C117 . 119.4(4) yes C115 . C114 . C117 . 121.9(3) yes C114 . C115 . C116 . 120.6(3) yes C114 . C115 . H1151 . 119.7 no C116 . C115 . H1151 . 119.7 no C111 . C116 . C115 . 120.1(3) yes C111 . C116 . H1161 . 120.0 no C115 . C116 . H1161 . 120.0 no C114 . C117 . H1171 . 109.5 no C114 . C117 . H1172 . 109.5 no H1171 . C117 . H1172 . 109.475 no C114 . C117 . H1173 . 109.5 no H1171 . C117 . H1173 . 109.476 no H1172 . C117 . H1173 . 109.476 no P1 . C121 . C122 . 120.9(3) yes P1 . C121 . C126 . 119.5(3) yes C122 . C121 . C126 . 119.6(3) yes C121 . C122 . C123 . 119.8(4) yes C121 . C122 . H1221 . 120.1 no C123 . C122 . H1221 . 120.1 no C122 . C123 . C124 . 120.2(4) yes C122 . C123 . H1231 . 119.9 no C124 . C123 . H1231 . 119.9 no C123 . C124 . C125 . 119.8(4) yes C123 . C124 . H1241 . 120.1 no C125 . C124 . H1241 . 120.1 no C124 . C125 . C126 . 120.1(4) yes C124 . C125 . H1251 . 119.9 no C126 . C125 . H1251 . 119.9 no C121 . C126 . C125 . 120.4(3) yes C121 . C126 . H1261 . 119.8 no C125 . C126 . H1261 . 119.8 no P1 . C131 . C132 . 120.8(3) yes P1 . C131 . C136 . 120.5(3) yes C132 . C131 . C136 . 118.4(3) yes C131 . C132 . C133 . 120.1(4) yes C131 . C132 . H1321 . 119.9 no C133 . C132 . H1321 . 119.9 no C132 . C133 . C134 . 120.5(4) yes C132 . C133 . H1331 . 119.8 no C134 . C133 . H1331 . 119.8 no C133 . C134 . C135 . 119.8(4) yes C133 . C134 . H1341 . 120.1 no C135 . C134 . H1341 . 120.1 no C134 . C135 . C136 . 120.2(4) yes C134 . C135 . H1351 . 119.9 no C136 . C135 . H1351 . 119.9 no C131 . C136 . C135 . 121.0(3) yes C131 . C136 . H1361 . 119.5 no C135 . C136 . H1361 . 119.5 no P2 . C211 . C212 . 113.0(2) yes P2 . C211 . C216 . 125.4(3) yes C212 . C211 . C216 . 121.2(3) yes Pt1 . C212 . C211 . 119.1(2) yes Pt1 . C212 . C213 . 124.5(2) yes C211 . C212 . C213 . 116.4(3) yes C212 . C213 . C214 . 122.6(3) yes C212 . C213 . H2131 . 118.71 no C214 . C213 . H2131 . 118.7 no C213 . C214 . C215 . 119.1(3) yes C213 . C214 . C217 . 119.6(3) yes C215 . C214 . C217 . 121.3(3) yes C214 . C215 . C216 . 119.9(3) yes C214 . C215 . H2151 . 120.0 no C216 . C215 . H2151 . 120.0 no C211 . C216 . C215 . 120.3(3) yes C211 . C216 . H2161 . 119.8 no C215 . C216 . H2161 . 119.8 no C214 . C217 . H2171 . 109.5 no C214 . C217 . H2172 . 109.5 no H2171 . C217 . H2172 . 109.475 no C214 . C217 . H2173 . 109.5 no H2171 . C217 . H2173 . 109.476 no H2172 . C217 . H2173 . 109.476 no P2 . C221 . C222 . 119.8(3) yes P2 . C221 . C226 . 121.6(3) yes C222 . C221 . C226 . 118.6(3) yes C221 . C222 . C223 . 120.1(4) yes C221 . C222 . H2221 . 120.0 no C223 . C222 . H2221 . 120.0 no C222 . C223 . C224 . 120.9(4) yes C222 . C223 . H2231 . 119.5 no C224 . C223 . H2231 . 119.5 no C223 . C224 . C225 . 119.6(4) yes C223 . C224 . H2241 . 120.2 no C225 . C224 . H2241 . 120.2 no C224 . C225 . C226 . 120.4(4) yes C224 . C225 . H2251 . 119.8 no C226 . C225 . H2251 . 119.8 no C221 . C226 . C225 . 120.5(4) yes C221 . C226 . H2261 . 119.8 no C225 . C226 . H2261 . 119.8 no P2 . C231 . C232 . 116.3(3) yes P2 . C231 . C236 . 125.1(3) yes C232 . C231 . C236 . 118.6(4) yes C231 . C232 . C233 . 120.9(5) yes C231 . C232 . H2321 . 119.6 no C233 . C232 . H2321 . 119.6 no C232 . C233 . C234 . 119.4(5) yes C232 . C233 . H2331 . 120.3 no C234 . C233 . H2331 . 120.3 no C233 . C234 . C235 . 119.8(4) yes C233 . C234 . H2341 . 120.1 no C235 . C234 . H2341 . 120.1 no C234 . C235 . C236 . 121.1(5) yes C234 . C235 . H2351 . 119.5 no C236 . C235 . H2351 . 119.5 no C231 . C236 . C235 . 120.2(5) yes C231 . C236 . H2361 . 119.9 no C235 . C236 . H2361 . 119.9 no P3 . C311 . C312 . 116.0(2) yes P3 . C311 . C316 . 125.1(3) yes C312 . C311 . C316 . 118.9(3) yes C311 . C312 . C313 . 120.2(3) yes C311 . C312 . H3121 . 119.90 no C313 . C312 . H3121 . 119.9 no C312 . C313 . C314 . 120.2(4) yes C312 . C313 . H3131 . 119.9 no C314 . C313 . H3131 . 119.9 no C313 . C314 . C315 . 119.3(3) yes C313 . C314 . H3141 . 120.3 no C315 . C314 . H3141 . 120.3 no C314 . C315 . C316 . 120.7(4) yes C314 . C315 . H3151 . 119.6 no C316 . C315 . H3151 . 119.6 no C311 . C316 . C315 . 120.6(3) yes C311 . C316 . H3161 . 119.7 no C315 . C316 . H3161 . 119.7 no P3 . C321 . C322 . 117.4(3) yes P3 . C321 . C326 . 124.0(3) yes C322 . C321 . C326 . 118.6(3) yes C321 . C322 . C323 . 120.6(4) yes C321 . C322 . H3221 . 119.7 no C323 . C322 . H3221 . 119.7 no C322 . C323 . C324 . 120.0(4) yes C322 . C323 . H3231 . 120.0 no C324 . C323 . H3231 . 120.0 no C323 . C324 . C325 . 120.2(4) yes C323 . C324 . H3241 . 119.9 no C325 . C324 . H3241 . 119.9 no C324 . C325 . C326 . 120.1(4) yes C324 . C325 . H3251 . 119.9 no C326 . C325 . H3251 . 119.9 no C321 . C326 . C325 . 120.4(4) yes C321 . C326 . H3261 . 119.8 no C325 . C326 . H3261 . 119.8 no P3 . C331 . C332 . 120.5(3) yes P3 . C331 . C336 . 120.9(3) yes C332 . C331 . C336 . 118.5(4) yes C331 . C332 . C333 . 119.9(4) yes C331 . C332 . H3321 . 120.1 no C333 . C332 . H3321 . 120.1 no C332 . C333 . C334 . 120.9(5) yes C332 . C333 . H3331 . 119.5 no C334 . C333 . H3331 . 119.5 no C333 . C334 . C335 . 119.5(4) yes C333 . C334 . H3341 . 120.3 no C335 . C334 . H3341 . 120.3 no C334 . C335 . C336 . 120.6(5) yes C334 . C335 . H3351 . 119.7 no C336 . C335 . H3351 . 119.7 no C331 . C336 . C335 . 120.7(4) yes C331 . C336 . H3361 . 119.7 no C335 . C336 . H3361 . 119.7 no P4 . C411 . C412 . 117.1(3) yes P4 . C411 . C416 . 123.8(3) yes C412 . C411 . C416 . 119.0(4) yes C411 . C412 . C413 . 120.7(4) yes C411 . C412 . H4121 . 119.6 no C413 . C412 . H4121 . 119.6 no C412 . C413 . C414 . 119.7(5) yes C412 . C413 . H4131 . 120.1 no C414 . C413 . H4131 . 120.1 no C413 . C414 . C415 . 120.2(4) yes C413 . C414 . H4141 . 119.9 no C415 . C414 . H4141 . 119.9 no C414 . C415 . C416 . 120.2(5) yes C414 . C415 . H4151 . 119.9 no C416 . C415 . H4151 . 119.9 no C411 . C416 . C415 . 120.1(4) yes C411 . C416 . H4161 . 120.0 no C415 . C416 . H4161 . 120.0 no P4 . C421 . C422 . 119.3(3) yes P4 . C421 . C426 . 123.0(3) yes C422 . C421 . C426 . 117.6(3) yes C421 . C422 . C423 . 120.7(4) yes C421 . C422 . H4221 . 119.6 no C423 . C422 . H4221 . 119.6 no C422 . C423 . C424 . 120.9(4) yes C422 . C423 . H4231 . 119.6 no C424 . C423 . H4231 . 119.6 no C423 . C424 . C425 . 119.1(4) yes C423 . C424 . H4241 . 120.4 no C425 . C424 . H4241 . 120.4 no C424 . C425 . C426 . 120.6(4) yes C424 . C425 . H4251 . 119.7 no C426 . C425 . H4251 . 119.7 no C421 . C426 . C425 . 121.0(4) yes C421 . C426 . H4261 . 119.5 no C425 . C426 . H4261 . 119.5 no P4 . C431 . C432 . 117.5(2) yes P4 . C431 . C436 . 123.3(2) yes C432 . C431 . C436 . 119.1(3) yes C431 . C432 . C433 . 120.6(3) yes C431 . C432 . H4321 . 119.68 no C433 . C432 . H4321 . 119.7 no C432 . C433 . C434 . 119.8(3) yes C432 . C433 . H4331 . 120.1 no C434 . C433 . H4331 . 120.1 no C433 . C434 . C435 . 119.5(3) yes C433 . C434 . H4341 . 120.2 no C435 . C434 . H4341 . 120.2 no C434 . C435 . C436 . 121.2(3) yes C434 . C435 . H4351 . 119.4 no C436 . C435 . H4351 . 119.4 no C431 . C436 . C435 . 119.7(3) yes C431 . C436 . H4361 . 120.15 no C435 . C436 . H4361 . 120.2 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C124 C324 3.560(6) . 4_564 no C125 C324 3.409(6) . 4_564 no C236 C324 3.523(6) . 4_464 no C313 C435 3.572(5) . 3_655 no C314 C435 3.595(5) . 3_655 no C315 C325 3.599(5) . 2_676 no #------------------------------------------------------------------------------ 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 Pt2 P2 C211 . . . . -50.1(1) no Pt1 Pt2 P2 C221 . . . . 69.6(1) no Pt1 Pt2 P2 C231 . . . . -162.2(2) no Pt1 Pt2 C112 C111 . . . . -42.2(2) no Pt1 Pt2 C112 C113 . . . . 139.9(3) no Pt1 P1 C111 C112 . . . . 41.3(2) no Pt1 P1 C111 C116 . . . . -139.6(3) no Pt1 P1 C121 C122 . . . . 12.3(3) no Pt1 P1 C121 C126 . . . . -166.6(2) no Pt1 P1 C131 C132 . . . . 67.9(3) no Pt1 P1 C131 C136 . . . . -106.0(3) no Pt1 P3 C311 C312 . . . . 38.0(3) no Pt1 P3 C311 C316 . . . . -141.5(3) no Pt1 P3 C321 C322 . . . . 11.3(3) no Pt1 P3 C321 C326 . . . . -170.3(3) no Pt1 P3 C331 C332 . . . . 88.7(3) no Pt1 P3 C331 C336 . . . . -87.0(3) no Pt1 C212 C211 P2 . . . . 16.8(3) no Pt1 C212 C211 C216 . . . . -170.5(2) no Pt1 C212 C213 C214 . . . . 174.8(3) no Pt2 Pt1 P1 C111 . . . . -54.2(1) no Pt2 Pt1 P1 C121 . . . . 58.9(1) no Pt2 Pt1 P1 C131 . . . . -173.0(1) no Pt2 Pt1 C212 C211 . . . . -49.5(2) no Pt2 Pt1 C212 C213 . . . . 132.3(3) no Pt2 P2 C211 C212 . . . . 32.2(2) no Pt2 P2 C211 C216 . . . . -140.1(3) no Pt2 P2 C221 C222 . . . . 64.3(3) no Pt2 P2 C221 C226 . . . . -113.4(3) no Pt2 P2 C231 C232 . . . . 48.4(3) no Pt2 P2 C231 C236 . . . . -132.5(3) no Pt2 P4 C411 C412 . . . . -20.4(3) no Pt2 P4 C411 C416 . . . . 161.5(3) no Pt2 P4 C421 C422 . . . . 78.7(3) no Pt2 P4 C421 C426 . . . . -97.6(3) no Pt2 P4 C431 C432 . . . . -40.5(3) no Pt2 P4 C431 C436 . . . . 135.7(2) no Pt2 C112 C111 P1 . . . . 5.7(3) no Pt2 C112 C111 C116 . . . . -173.5(2) no Pt2 C112 C113 C114 . . . . 176.0(3) no P1 Pt1 Pt2 P2 . . . . -140.43(3) no P1 Pt1 Pt2 C112 . . . . 47.18(8) no P1 Pt1 P3 C311 . . . . 40.2(1) no P1 Pt1 P3 C321 . . . . -80.0(1) no P1 Pt1 P3 C331 . . . . 157.0(1) no P1 Pt1 C212 C211 . . . . -79.5(4) no P1 Pt1 C212 C213 . . . . 102.3(4) no P1 C111 C112 C113 . . . . -176.3(2) no P1 C111 C116 C115 . . . . 177.1(3) no P1 C121 C122 C123 . . . . -178.4(3) no P1 C121 C126 C125 . . . . 178.4(3) no P1 C131 C132 C133 . . . . -174.5(3) no P1 C131 C136 C135 . . . . 173.9(3) no P2 Pt2 Pt1 C212 . . . . 47.92(9) no P2 Pt2 P4 C411 . . . . -78.4(1) no P2 Pt2 P4 C421 . . . . 45.2(1) no P2 Pt2 P4 C431 . . . . 161.8(1) no P2 Pt2 C112 C111 . . . . -68.2(4) no P2 Pt2 C112 C113 . . . . 113.9(3) no P2 C211 C212 C213 . . . . -164.8(2) no P2 C211 C216 C215 . . . . 166.0(3) no P2 C221 C222 C223 . . . . -178.7(3) no P2 C221 C226 C225 . . . . 177.6(3) no P2 C231 C232 C233 . . . . -179.9(3) no P2 C231 C236 C235 . . . . 179.8(4) no P3 Pt1 P1 C111 . . . . 132.3(1) no P3 Pt1 P1 C121 . . . . -114.6(1) no P3 Pt1 P1 C131 . . . . 13.4(1) no P3 Pt1 C212 C211 . . . . 123.9(2) no P3 Pt1 C212 C213 . . . . -54.3(3) no P3 C311 C312 C313 . . . . 179.6(3) no P3 C311 C316 C315 . . . . 179.6(3) no P3 C321 C322 C323 . . . . 175.1(3) no P3 C321 C326 C325 . . . . -176.6(3) no P3 C331 C332 C333 . . . . -175.4(3) no P3 C331 C336 C335 . . . . 175.4(3) no P4 Pt2 P2 C211 . . . . 135.1(1) no P4 Pt2 P2 C221 . . . . -105.2(1) no P4 Pt2 P2 C231 . . . . 23.0(2) no P4 Pt2 C112 C111 . . . . 132.4(2) no P4 Pt2 C112 C113 . . . . -45.5(3) no P4 C411 C412 C413 . . . . -178.4(3) no P4 C411 C416 C415 . . . . 179.7(3) no P4 C421 C422 C423 . . . . -176.4(3) no P4 C421 C426 C425 . . . . 176.5(3) no P4 C431 C432 C433 . . . . 178.0(3) no P4 C431 C436 C435 . . . . -177.1(3) no C111 P1 Pt1 C212 . . . . -23.8(3) no C111 P1 C121 C122 . . . . 124.6(3) no C111 P1 C121 C126 . . . . -54.3(3) no C111 P1 C131 C132 . . . . -48.2(3) no C111 P1 C131 C136 . . . . 137.8(3) no C111 C112 C113 C114 . . . . -2.0(5) no C111 C116 C115 C114 . . . . 0.5(6) no C112 Pt2 Pt1 C212 . . . . -124.5(1) no C112 Pt2 P2 C211 . . . . -23.7(3) no C112 Pt2 P2 C221 . . . . 95.9(3) no C112 Pt2 P2 C231 . . . . -135.8(3) no C112 Pt2 P4 C411 . . . . 95.4(2) no C112 Pt2 P4 C421 . . . . -140.9(2) no C112 Pt2 P4 C431 . . . . -24.4(1) no C112 C111 P1 C121 . . . . -84.9(2) no C112 C111 P1 C131 . . . . 170.5(2) no C112 C111 C116 C115 . . . . -3.9(5) no C112 C113 C114 C115 . . . . -1.3(5) no C112 C113 C114 C117 . . . . -179.3(3) no C113 C112 C111 C116 . . . . 4.5(4) no C113 C114 C115 C116 . . . . 2.1(6) no C116 C111 P1 C121 . . . . 94.2(3) no C116 C111 P1 C131 . . . . -10.3(3) no C116 C115 C114 C117 . . . . -180.0(4) no C121 P1 Pt1 C212 . . . . 89.3(3) no C121 P1 C131 C132 . . . . -155.1(3) no C121 P1 C131 C136 . . . . 30.9(3) no C121 C122 C123 C124 . . . . -0.6(6) no C121 C126 C125 C124 . . . . 0.6(5) no C122 C121 P1 C131 . . . . -125.2(3) no C122 C121 C126 C125 . . . . -0.5(5) no C122 C123 C124 C125 . . . . 0.6(6) no C123 C122 C121 C126 . . . . 0.5(5) no C123 C124 C125 C126 . . . . -0.6(6) no C126 C121 P1 C131 . . . . 55.9(3) no C131 P1 Pt1 C212 . . . . -142.6(3) no C131 C132 C133 C134 . . . . 1.0(6) no C131 C136 C135 C134 . . . . 0.1(6) no C132 C131 C136 C135 . . . . -0.2(5) no C132 C133 C134 C135 . . . . -1.1(6) no C133 C132 C131 C136 . . . . -0.4(5) no C133 C134 C135 C136 . . . . 0.5(6) no C211 P2 C221 C222 . . . . -178.0(3) no C211 P2 C221 C226 . . . . 4.4(3) no C211 P2 C231 C232 . . . . -65.0(3) no C211 P2 C231 C236 . . . . 114.1(4) no C211 C212 C213 C214 . . . . -3.5(5) no C211 C216 C215 C214 . . . . -1.1(6) no C212 Pt1 P3 C311 . . . . -146.5(1) no C212 Pt1 P3 C321 . . . . 93.3(2) no C212 Pt1 P3 C331 . . . . -29.7(2) no C212 C211 P2 C221 . . . . -95.3(2) no C212 C211 P2 C231 . . . . 157.5(2) no C212 C211 C216 C215 . . . . -5.8(5) no C212 C213 C214 C215 . . . . -3.1(5) no C212 C213 C214 C217 . . . . 179.2(3) no C213 C212 C211 C216 . . . . 7.9(4) no C213 C214 C215 C216 . . . . 5.5(6) no C216 C211 P2 C221 . . . . 92.3(3) no C216 C211 P2 C231 . . . . -14.9(3) no C216 C215 C214 C217 . . . . -176.8(4) no C221 P2 C231 C232 . . . . -176.1(3) no C221 P2 C231 C236 . . . . 3.1(4) no C221 C222 C223 C224 . . . . 1.2(7) no C221 C226 C225 C224 . . . . 1.0(6) no C222 C221 P2 C231 . . . . -71.6(3) no C222 C221 C226 C225 . . . . -0.1(6) no C222 C223 C224 C225 . . . . -0.3(7) no C223 C222 C221 C226 . . . . -1.0(6) no C223 C224 C225 C226 . . . . -0.8(7) no C226 C221 P2 C231 . . . . 110.7(3) no C231 C232 C233 C234 . . . . 0.4(7) no C231 C236 C235 C234 . . . . -0.1(8) no C232 C231 C236 C235 . . . . -1.1(6) no C232 C233 C234 C235 . . . . -1.5(8) no C233 C232 C231 C236 . . . . 0.9(6) no C233 C234 C235 C236 . . . . 1.4(9) no C311 P3 C321 C322 . . . . -112.0(3) no C311 P3 C321 C326 . . . . 66.4(4) no C311 P3 C331 C332 . . . . -149.4(3) no C311 P3 C331 C336 . . . . 34.9(3) no C311 C312 C313 C314 . . . . 0.5(6) no C311 C316 C315 C314 . . . . 1.0(6) no C312 C311 P3 C321 . . . . 164.4(3) no C312 C311 P3 C331 . . . . -88.8(3) no C312 C311 C316 C315 . . . . 0.2(6) no C312 C313 C314 C315 . . . . 0.6(6) no C313 C312 C311 C316 . . . . -0.9(6) no C313 C314 C315 C316 . . . . -1.3(6) no C316 C311 P3 C321 . . . . -15.0(4) no C316 C311 P3 C331 . . . . 91.8(3) no C321 P3 C331 C332 . . . . -40.8(3) no C321 P3 C331 C336 . . . . 143.6(3) no C321 C322 C323 C324 . . . . 1.8(6) no C321 C326 C325 C324 . . . . 1.4(6) no C322 C321 P3 C331 . . . . 142.2(3) no C322 C321 C326 C325 . . . . 1.8(6) no C322 C323 C324 C325 . . . . 1.5(6) no C323 C322 C321 C326 . . . . -3.4(6) no C323 C324 C325 C326 . . . . -3.1(6) no C326 C321 P3 C331 . . . . -39.4(4) no C331 C332 C333 C334 . . . . -0.1(7) no C331 C336 C335 C334 . . . . 0.1(7) no C332 C331 C336 C335 . . . . -0.4(6) no C332 C333 C334 C335 . . . . -0.2(7) no C333 C332 C331 C336 . . . . 0.4(6) no C333 C334 C335 C336 . . . . 0.2(7) no C411 P4 C421 C422 . . . . -151.3(3) no C411 P4 C421 C426 . . . . 32.5(3) no C411 P4 C431 C432 . . . . -168.1(3) no C411 P4 C431 C436 . . . . 8.1(3) no C411 C412 C413 C414 . . . . -1.1(7) no C411 C416 C415 C414 . . . . -1.7(7) no C412 C411 P4 C421 . . . . -149.3(3) no C412 C411 P4 C431 . . . . 104.8(3) no C412 C411 C416 C415 . . . . 1.6(6) no C412 C413 C414 C415 . . . . 1.1(8) no C413 C412 C411 C416 . . . . -0.2(6) no C413 C414 C415 C416 . . . . 0.3(8) no C416 C411 P4 C421 . . . . 32.6(4) no C416 C411 P4 C431 . . . . -73.3(3) no C421 P4 C431 C432 . . . . 83.7(3) no C421 P4 C431 C436 . . . . -100.1(3) no C421 C422 C423 C424 . . . . -0.4(6) no C421 C426 C425 C424 . . . . -0.1(6) no C422 C421 P4 C431 . . . . -44.4(3) no C422 C421 C426 C425 . . . . 0.3(6) no C422 C423 C424 C425 . . . . 0.6(7) no C423 C422 C421 C426 . . . . 0.0(6) no C423 C424 C425 C426 . . . . -0.4(6) no C426 C421 P4 C431 . . . . 139.4(3) no C431 C432 C433 C434 . . . . -1.0(5) no C431 C436 C435 C434 . . . . -0.3(5) no C432 C431 C436 C435 . . . . -1.0(5) no C432 C433 C434 C435 . . . . -0.3(5) no C433 C432 C431 C436 . . . . 1.6(5) no C433 C434 C435 C436 . . . . 0.9(5) no #------------------------------------------------------------------------------ #===END data_4_shp21 _database_code_depnum_ccdc_archive 'CCDC 645532' _audit_creation_date 03-28-02 _audit_creation_method CRYSTALS_ver_12-03-99 # 2281124 shp21 _audit_update_record ; 2003-02-28 - Report on C38 H32 P2 Pt by Anthony C. Willis for Steven Priver and Martin Bennett 2003-02-28- passes checkcif tests with minor warnings ; _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997) ; #============================================================= _cell_length_a 21.0147(5) _cell_angle_alpha 90 _cell_length_b 9.7799(3) _cell_angle_beta 92.0661(12) _cell_length_c 15.0753(4) _cell_angle_gamma 90 _cell_volume 3096.29(15) _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'C 1 2/c 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'Pt ' -2.3520 8.3880 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103 11.6883 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C38 H32 P2 Pt ' _chemical_formula_moiety ' C38 H32 P2 Pt ' _chemical_compound_source ; ? ; _chemical_formula_weight 745.7 _cell_measurement_reflns_used 104330 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _cell_measurement_temperature 200 _cell_formula_units_Z 4 _exptl_crystal_description ' block ' _exptl_crystal_colour ' colourless ' _exptl_crystal_size_min 0.05 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_max 0.18 _exptl_crystal_density_diffrn 1.600 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1472 _exptl_absorpt_coefficient_mu 4.661 # Sheldrick geometric definitions 0.55 0.79 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_measurement_method ' \f and \w scans with CCD ' _diffrn_special_details ; CCD data collecting conditions- phi and omega scans of width 1.0 deg at rate 110 sec/frame, crystal-detector distance 28mm, multiple scan sets so over 90 percent of data collected with 4-fold redundancy or more. ; # Absorption correction loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.010 -1 0 0 0.040 0 1 0 0.080 0 -1 0 0.050 0 0 1 0.080 0 0 -1 0.100 -4 1 0 0.055 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.507 _exptl_absorpt_correction_T_max 0.803 _exptl_absorpt_process_details ; via Gaussian method (Coppens, 1970) implemented in maXus (2000) ; #_diffrn_reflns_av_R_equivalents 0.060 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 200 _diffrn_reflns_number 28035 _reflns_number_total 3575 _diffrn_reflns_av_R_equivalents 0.08 # Number of reflections with Friedels Law is 3575 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 3607 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 0.991 _reflns_number_gt 2996 _diffrn_reflns_theta_min 4.17 _diffrn_reflns_theta_max 27.64 _diffrn_reflns_theta_full 27.5 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 17 _reflns_limit_h_min -27 _reflns_limit_h_max 27 _reflns_limit_k_min 0 _reflns_limit_k_max 12 _reflns_limit_l_min 0 _reflns_limit_l_max 19 _refine_diff_density_min -1.09 _refine_diff_density_max 1.65 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 2996 _refine_ls_number_parameters 187 _refine_ls_R_factor_gt 0.0246 _refine_ls_wR_factor_ref 0.0281 _refine_ls_goodness_of_fit_ref 1.0817 _refine_ls_shift/su_max 0.002955 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 0.331 1.49 -.0319 0.510 ; _refine_ls_extinction_coef 77.7(95) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K. (2000). maXus Computer Program for the Solution and Refinement of Crystal Structures. Nonius, The Netherlands, MacScience, Japan & The University of Glasgow. Coppens, P. (1970). The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis. Crystallographic Computing. F. R. Ahmed, S. R. Hall and C. P. Huber, eds., Munksgaard. Copenhagen. pp 255-270. Carruthers, J.R. & Watkin, D.J. (1979) Acta Cryst., A35, 698-699. Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 COLLECT Software, Nonius BV 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.8. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Johnson, C.K. (1976) ORTEP-II, A Fortran Thermal-Ellipsoid Plot Program, Report ORNL-5138, Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type Pt1 pt 0.5000 0.394655(17) 0.2500 0.0324 1.0000 Uani P1 p 0.41087(4) 0.52332(8) 0.26757(5) 0.0360 1.0000 Uani C1 c 0.36936(16) 0.3628(3) 0.2717(2) 0.0403 1.0000 Uani C2 c 0.42156(15) 0.2730(3) 0.27980(19) 0.0363 1.0000 Uani C3 c 0.41006(17) 0.1400(4) 0.3095(2) 0.0419 1.0000 Uani C4 c 0.34661(18) 0.0974(4) 0.3137(2) 0.0469 1.0000 Uani C5 c 0.29530(17) 0.1853(4) 0.2959(2) 0.0505 1.0000 Uani C6 c 0.30594(16) 0.3222(4) 0.2782(2) 0.0463 1.0000 Uani C7 c 0.46276(19) 0.0470(4) 0.3446(3) 0.0519 1.0000 Uani C14 c 0.40104(16) 0.6200(3) 0.3693(2) 0.0382 1.0000 Uani C15 c 0.45428(19) 0.6294(4) 0.4283(2) 0.0478 1.0000 Uani C16 c 0.4502(2) 0.7028(4) 0.5066(2) 0.0551 1.0000 Uani C17 c 0.3945(2) 0.7664(4) 0.5273(2) 0.0578 1.0000 Uani C18 c 0.3415(2) 0.7590(4) 0.4695(3) 0.0564 1.0000 Uani C19 c 0.34484(17) 0.6848(4) 0.3903(2) 0.0488 1.0000 Uani C8 c 0.38007(16) 0.6344(4) 0.1792(2) 0.0414 1.0000 Uani C9 c 0.3563(2) 0.5764(5) 0.1007(2) 0.0588 1.0000 Uani C10 c 0.3363(3) 0.6609(6) 0.0301(3) 0.0755 1.0000 Uani C11 c 0.3406(3) 0.8001(6) 0.0386(3) 0.0762 1.0000 Uani C12 c 0.3631(3) 0.8582(5) 0.1164(4) 0.0804 1.0000 Uani C13 c 0.3837(2) 0.7749(4) 0.1864(3) 0.0611 1.0000 Uani H41 h 0.33768 0.0003 0.3300 0.0563 1.0000 Uiso H51 h 0.25077 0.1492 0.2960 0.0607 1.0000 Uiso H61 h 0.27002 0.3887 0.2705 0.0556 1.0000 Uiso H71 h 0.50489 0.0921 0.3368 0.0619 1.0000 Uiso H72 h 0.45692 0.0287 0.4091 0.0619 1.0000 Uiso H73 h 0.46127 -0.0413 0.3111 0.0619 1.0000 Uiso H91 h 0.3534 0.4748 0.0947 0.0703 1.0000 Uiso H101 h 0.3190 0.6197 -0.0264 0.0903 1.0000 Uiso H111 h 0.3271 0.8599 -0.0125 0.0914 1.0000 Uiso H121 h 0.3647 0.9600 0.1227 0.0960 1.0000 Uiso H131 h 0.4012 0.8171 0.2426 0.0728 1.0000 Uiso H151 h 0.49506 0.5832 0.4137 0.0572 1.0000 Uiso H161 h 0.4882 0.7093 0.5483 0.0657 1.0000 Uiso H171 h 0.3920 0.8184 0.5842 0.0693 1.0000 Uiso H181 h 0.3011 0.8065 0.4844 0.0680 1.0000 Uiso H191 h 0.30670 0.6786 0.3489 0.0585 1.0000 Uiso 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 0.0319(1) 0.0331(1) 0.0320(1) 0.0000 -0.00154(5) 0.0000 P1 0.0346(4) 0.0388(4) 0.0346(4) -0.0017(3) -0.0011(3) 0.0015(3) C1 0.0390(15) 0.0472(17) 0.0344(14) -0.0030(12) -0.0005(12) -0.0037(13) C2 0.0394(15) 0.0411(16) 0.0286(13) -0.0027(11) 0.0027(11) -0.0032(12) C3 0.0469(17) 0.0442(17) 0.0347(15) -0.0046(12) 0.0001(13) -0.0035(13) C4 0.0521(19) 0.0462(18) 0.0426(16) -0.0016(14) 0.0041(14) -0.0109(15) C5 0.0428(17) 0.061(2) 0.0481(18) -0.0032(17) 0.0045(14) -0.0130(17) C6 0.0391(16) 0.056(2) 0.0441(17) -0.0047(16) 0.0005(13) 0.0002(15) C7 0.056(2) 0.0435(18) 0.055(2) 0.0052(16) -0.0096(16) -0.0027(16) C14 0.0456(16) 0.0349(15) 0.0340(14) 0.0008(12) 0.0003(12) -0.0009(13) C15 0.054(2) 0.0485(19) 0.0406(16) -0.0010(14) -0.0049(14) -0.0010(15) C16 0.072(2) 0.051(2) 0.0414(17) -0.0037(16) -0.0105(16) -0.0015(19) C17 0.089(3) 0.0463(19) 0.0383(17) -0.0056(14) 0.0025(18) -0.0040(19) C18 0.072(3) 0.0472(19) 0.051(2) -0.0043(16) 0.0125(18) 0.0074(18) C19 0.0505(18) 0.0504(19) 0.0453(17) -0.0014(16) 0.0016(14) 0.0028(16) C8 0.0384(15) 0.0516(19) 0.0342(14) 0.0017(13) 0.0024(12) 0.0051(13) C9 0.069(2) 0.067(2) 0.0403(18) -0.0130(17) -0.0090(17) 0.0238(19) C10 0.090(3) 0.102(4) 0.0334(17) -0.007(2) -0.0082(19) 0.037(3) C11 0.088(3) 0.090(4) 0.050(2) 0.024(2) 0.002(2) 0.021(3) C12 0.111(4) 0.061(3) 0.068(3) 0.025(2) -0.014(3) -0.013(3) C13 0.079(3) 0.050(2) 0.053(2) 0.0105(17) -0.0155(19) -0.0126(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 . P1 . 2.2799(8) yes Pt1 . P1 5_655 2.2799(8) yes Pt1 . C2 . 2.095(3) yes Pt1 . C2 5_655 2.095(3) yes P1 . C1 . 1.798(3) yes P1 . C14 . 1.820(3) yes P1 . C8 . 1.820(3) yes C1 . C2 . 1.407(5) yes C1 . C6 . 1.397(5) yes C2 . C3 . 1.399(5) yes C3 . C4 . 1.401(5) yes C3 . C7 . 1.514(5) yes C4 . C5 . 1.397(6) yes C4 . H41 . 1.000 no C5 . C6 . 1.385(6) yes C5 . H51 . 1.000 no C6 . H61 . 1.000 no C7 . H71 . 1.000 no C7 . H72 . 1.000 no C7 . H73 . 1.000 no C14 . C15 . 1.406(5) yes C14 . C19 . 1.387(5) yes C15 . C16 . 1.387(5) yes C15 . H151 . 1.000 no C16 . C17 . 1.371(6) yes C16 . H161 . 1.000 no C17 . C18 . 1.392(6) yes C17 . H171 . 1.000 no C18 . C19 . 1.401(5) yes C18 . H181 . 1.000 no C19 . H191 . 1.000 no C8 . C9 . 1.389(5) yes C8 . C13 . 1.380(5) yes C9 . C10 . 1.399(6) yes C9 . H91 . 1.000 no C10 . C11 . 1.370(8) yes C10 . H101 . 1.000 no C11 . C12 . 1.372(8) yes C11 . H111 . 1.000 no C12 . C13 . 1.391(6) yes C12 . H121 . 1.000 no C13 . H131 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P1 . Pt1 . P1 5_655 113.00(4) yes P1 . Pt1 . C2 . 68.44(9) yes P1 5_655 Pt1 . C2 . 174.02(8) yes P1 . Pt1 . C2 5_655 174.02(8) yes P1 5_655 Pt1 . C2 5_655 68.44(9) yes C2 . Pt1 . C2 5_655 110.77(17) yes Pt1 . P1 . C1 . 85.63(11) yes Pt1 . P1 . C14 . 120.21(11) yes C1 . P1 . C14 . 110.76(15) yes Pt1 . P1 . C8 . 121.09(11) yes C1 . P1 . C8 . 112.73(16) yes C14 . P1 . C8 . 105.00(15) yes P1 . C1 . C2 . 99.8(2) yes P1 . C1 . C6 . 135.7(3) yes C2 . C1 . C6 . 124.0(3) yes Pt1 . C2 . C1 . 104.1(2) yes Pt1 . C2 . C3 . 138.0(2) yes C1 . C2 . C3 . 117.7(3) yes C2 . C3 . C4 . 117.8(3) yes C2 . C3 . C7 . 122.5(3) yes C4 . C3 . C7 . 119.4(3) yes C3 . C4 . C5 . 122.5(3) yes C3 . C4 . H41 . 118.7 no C5 . C4 . H41 . 118.7 no C4 . C5 . C6 . 120.2(3) yes C4 . C5 . H51 . 119.9 no C6 . C5 . H51 . 119.9 no C1 . C6 . C5 . 116.7(3) yes C1 . C6 . H61 . 121.6 no C5 . C6 . H61 . 121.6 no C3 . C7 . H71 . 109.5 no C3 . C7 . H72 . 109.5 no H71 . C7 . H72 . 109.476 no C3 . C7 . H73 . 109.5 no H71 . C7 . H73 . 109.476 no H72 . C7 . H73 . 109.476 no P1 . C14 . C15 . 117.0(3) yes P1 . C14 . C19 . 123.6(3) yes C15 . C14 . C19 . 119.4(3) yes C14 . C15 . C16 . 120.0(4) yes C14 . C15 . H151 . 120.0 no C16 . C15 . H151 . 120.0 no C15 . C16 . C17 . 120.5(4) yes C15 . C16 . H161 . 119.8 no C17 . C16 . H161 . 119.8 no C16 . C17 . C18 . 120.4(3) yes C16 . C17 . H171 . 119.8 no C18 . C17 . H171 . 119.8 no C17 . C18 . C19 . 119.7(4) yes C17 . C18 . H181 . 120.1 no C19 . C18 . H181 . 120.1 no C14 . C19 . C18 . 120.1(3) yes C14 . C19 . H191 . 120.0 no C18 . C19 . H191 . 120.0 no P1 . C8 . C9 . 119.2(3) yes P1 . C8 . C13 . 121.3(3) yes C9 . C8 . C13 . 119.4(3) yes C8 . C9 . C10 . 119.7(4) yes C8 . C9 . H91 . 120.2 no C10 . C9 . H91 . 120.2 no C9 . C10 . C11 . 120.0(4) yes C9 . C10 . H101 . 120.0 no C11 . C10 . H101 . 120.0 no C10 . C11 . C12 . 120.7(4) yes C10 . C11 . H111 . 119.6 no C12 . C11 . H111 . 119.6 no C11 . C12 . C13 . 119.6(5) yes C11 . C12 . H121 . 120.2 no C13 . C12 . H121 . 120.2 no C8 . C13 . C12 . 120.6(4) yes C8 . C13 . H131 . 119.7 no C12 . C13 . H131 . 119.7 no #------------------------------------------------------------------------------ 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 C2 . . . . 11.6(2) no Pt1 P1 C1 C6 . . . . -176.9(3) no Pt1 P1 C8 C9 . . . . 66.0(3) no Pt1 P1 C8 C13 . . . . -109.7(3) no Pt1 P1 C14 C15 . . . . 10.2(3) no Pt1 P1 C14 C19 . . . . -170.6(2) no Pt1 P1 C1 C2 . 5_655 5_655 5_655 11.6(2) no Pt1 P1 C1 C6 . 5_655 5_655 5_655 -176.9(3) no Pt1 P1 C8 C9 . 5_655 5_655 5_655 66.0(3) no Pt1 P1 C8 C13 . 5_655 5_655 5_655 -109.7(3) no Pt1 P1 C14 C15 . 5_655 5_655 5_655 10.2(3) no Pt1 P1 C14 C19 . 5_655 5_655 5_655 -170.6(2) no Pt1 C2 C1 P1 . . . . -12.9(2) no Pt1 C2 C1 C6 . . . . 174.1(3) no Pt1 C2 C3 C4 . . . . -175.0(2) no Pt1 C2 C3 C7 . . . . 10.7(5) no Pt1 C2 C1 P1 . 5_655 5_655 5_655 -12.9(2) no Pt1 C2 C1 C6 . 5_655 5_655 5_655 174.1(3) no Pt1 C2 C3 C4 . 5_655 5_655 5_655 -175.0(2) no Pt1 C2 C3 C7 . 5_655 5_655 5_655 10.7(5) no P1 Pt1 P1 C1 . . 5_655 5_655 178.1(1) no P1 Pt1 P1 C8 . . 5_655 5_655 64.1(1) no P1 Pt1 P1 C14 . . 5_655 5_655 -70.4(1) no P1 Pt1 C2 C1 . . . . 10.8(2) no P1 Pt1 C2 C3 . . . . -163.4(3) no P1 C1 C2 C3 . . . . 162.7(2) no P1 C1 C6 C5 . . . . -168.3(3) no P1 C8 C9 C10 . . . . -175.9(4) no P1 C8 C13 C12 . . . . 176.5(4) no P1 C14 C15 C16 . . . . 179.3(3) no P1 C14 C19 C18 . . . . -179.0(3) no C1 P1 Pt1 C2 . . . . -8.2(1) no C1 P1 C8 C9 . . . . -33.0(3) no C1 P1 C8 C13 . . . . 151.3(3) no C1 P1 C14 C15 . . . . 107.4(3) no C1 P1 C14 C19 . . . . -73.3(3) no C1 C2 Pt1 C2 . . . 5_655 -162.9(2) no C1 C2 C3 C4 . . . . 11.4(4) no C1 C2 C3 C7 . . . . -162.9(3) no C1 C6 C5 C4 . . . . 5.4(4) no C2 Pt1 P1 C8 . . . . -122.2(2) no C2 Pt1 P1 C14 . . . . 103.3(1) no C2 Pt1 C2 C3 . . 5_655 5_655 22.9(3) no C2 C1 P1 C8 . . . . 133.5(2) no C2 C1 P1 C14 . . . . -109.2(2) no C2 C1 C6 C5 . . . . 1.7(5) no C2 C3 C4 C5 . . . . -4.9(5) no C3 C2 C1 C6 . . . . -10.2(5) no C3 C4 C5 C6 . . . . -3.8(5) no C5 C4 C3 C7 . . . . 169.6(3) no C6 C1 P1 C8 . . . . -54.9(4) no C6 C1 P1 C14 . . . . 62.4(4) no C8 P1 C14 C15 . . . . -130.6(3) no C8 P1 C14 C19 . . . . 48.6(3) no C8 C9 C10 C11 . . . . 0.4(8) no C8 C13 C12 C11 . . . . -1.8(8) no C9 C8 P1 C14 . . . . -153.7(3) no C9 C8 C13 C12 . . . . 0.8(6) no C9 C10 C11 C12 . . . . -1.4(9) no C10 C9 C8 C13 . . . . -0.1(6) no C10 C11 C12 C13 . . . . 2.1(9) no C13 C8 P1 C14 . . . . 30.6(3) no C14 C15 C16 C17 . . . . 0.1(6) no C14 C19 C18 C17 . . . . -0.6(6) no C15 C14 C19 C18 . . . . 0.2(5) no C15 C16 C17 C18 . . . . -0.6(6) no C16 C15 C14 C19 . . . . 0.1(5) no C16 C17 C18 C19 . . . . 0.8(6) no #------------------------------------------------------------------------------ #===END data_5_llw21_with_numabs _database_code_depnum_ccdc_archive 'CCDC 645533' #------------------------------------------------------------------------------ _audit_creation_date 2000-05-09 _audit_creation_method 'by teXsan v1.8' _audit_update_record ; 2000-05-10 - Report on C72 H56 P4 Pt2 by Anthony C. Willis for Lee L. Welling and Martin A. Bennett 2000-05-10 - checkcif passes all tests 2007-01-23 - new checkcif checks ; #------------------------------------------------------------------------------ _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_collection KappaCCD _computing_data_reduction 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution ; DIRDIF92 PATTY (Beurskens, 1992) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #------------------------------------------------------------------------------ _cell_length_a 20.1950(3) _cell_length_b 23.2688(3) _cell_length_c 24.9714(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 11734.4(2) _cell_formula_units_Z 8 _cell_measurement_temperature 200.0 _cell_measurement_reflns_used 91979 _cell_measurement_theta_min 3.395 _cell_measurement_theta_max 27.485 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I b c a ' _symmetry_Int_Tables_number 73 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +X , +Y , +Z ' ' +X , -Y ,1/2-Z ' '1/2-X , +Y , -Z ' ' -X ,1/2-Y , +Z ' ' -X , -Y , -Z ' ' -X , +Y ,1/2+Z ' '1/2+X , -Y , +Z ' ' +X ,1/2+Y , -Z ' '1/2+X ,1/2+Y ,1/2+Z ' '1/2+X ,1/2-Y , -Z ' ' -X ,1/2+Y ,1/2-Z ' '1/2-X , -Y ,1/2+Z ' '1/2-X ,1/2-Y ,1/2-Z ' '1/2-X ,1/2+Y , +Z ' ' +X ,1/2-Y ,1/2+Z ' '1/2+X , +Y ,1/2-Z ' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.625 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1435.31 _chemical_formula_analytical ? _chemical_formula_sum 'C72 H56 P4 Pt2 ' _chemical_formula_moiety 'C72 H56 P4 Pt2 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 5632.00 _exptl_absorpt_coefficient_mu 4.897 #note that units are mm-1 # Absorption correction loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.020 -1 0 0 0.120 0 1 0 0.050 0 -1 0 0.060 1 2 5 0.080 -1 -2 -5 0.150 -1 -1 0 0.100 5 -6 1 0.050 -5 6 -1 0.100 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.400 _exptl_absorpt_correction_T_max 0.636 _exptl_absorpt_process_details ; Gaussian integration (Coppens, 1970) ; #------------------------------------------------------------------------------ _diffrn_special_details ; CCD data collecting conditions- psi scan and omega scans, crystal-detector distance 30mm, scans of 1.7 deg/frame at a rate of 20 sec/deg, multiple scan sets so over 90 percent of data collected with 6-fold redundancy or more. ; _diffrn_ambient_temperature 200.0 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector CCD _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method CCD _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 113538 _reflns_number_total 6720 _reflns_number_gt 5589 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.049 _diffrn_reflns_av_sigmaI/netI 0.030 _diffrn_reflns_theta_full 27.5 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measured_fraction_theta_full 1.0 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.41 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 576 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 448 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; P 0 32 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Pt 0 16 -2.352 8.388 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Pt(1) 0.49160(1) 0.677575(8) 0.603941(7) 0.02456(7) 1.000 . Uani d ? P(1) 0.53704(7) 0.63698(6) 0.68046(5) 0.0272(3) 1.000 . Uani d ? P(2) 0.58166(6) 0.69313(6) 0.54964(5) 0.0271(3) 1.000 . Uani d ? C(111) 0.4524(3) 0.6167(2) 0.6947(2) 0.032(1) 1.000 . Uani d ? C(112) 0.4187(2) 0.6437(2) 0.6530(2) 0.031(1) 1.000 . Uani d ? C(113) 0.3498(3) 0.6400(3) 0.6524(2) 0.042(2) 1.000 . Uani d ? C(114) 0.3174(3) 0.6098(3) 0.6935(2) 0.050(2) 1.000 . Uani d ? C(115) 0.3523(3) 0.5822(3) 0.7335(2) 0.054(2) 1.000 . Uani d ? C(116) 0.4206(3) 0.5847(2) 0.7343(2) 0.040(2) 1.000 . Uani d ? C(121) 0.5696(3) 0.6717(2) 0.7398(2) 0.029(1) 1.000 . Uani d ? C(122) 0.5788(3) 0.7314(2) 0.7385(2) 0.034(1) 1.000 . Uani d ? C(123) 0.6001(3) 0.7596(2) 0.7845(2) 0.042(2) 1.000 . Uani d ? C(124) 0.6113(3) 0.7293(3) 0.8310(2) 0.045(2) 1.000 . Uani d ? C(125) 0.6018(3) 0.6703(2) 0.8320(2) 0.041(2) 1.000 . Uani d ? C(126) 0.5807(3) 0.6418(2) 0.7870(2) 0.038(2) 1.000 . Uani d ? C(131) 0.5867(2) 0.5731(2) 0.6704(2) 0.030(1) 1.000 . Uani d ? C(132) 0.5610(3) 0.5311(2) 0.6362(2) 0.038(2) 1.000 . Uani d ? C(133) 0.5992(3) 0.4836(2) 0.6218(2) 0.045(2) 1.000 . Uani d ? C(134) 0.6626(3) 0.4776(3) 0.6421(2) 0.043(2) 1.000 . Uani d ? C(135) 0.6882(3) 0.5182(3) 0.6758(2) 0.044(2) 1.000 . Uani d ? C(136) 0.6507(3) 0.5658(3) 0.6902(2) 0.040(2) 1.000 . Uani d ? C(211) 0.6029(2) 0.7629(2) 0.5220(2) 0.028(1) 1.000 . Uani d ? C(212) 0.5741(3) 0.8130(2) 0.5415(2) 0.027(1) 1.000 . Uani d ? C(213) 0.5979(3) 0.8648(2) 0.5193(2) 0.038(2) 1.000 . Uani d ? C(214) 0.6473(3) 0.8666(2) 0.4815(2) 0.039(2) 1.000 . Uani d ? C(215) 0.6769(3) 0.8165(2) 0.4638(2) 0.038(2) 1.000 . Uani d ? C(216) 0.6548(3) 0.7649(2) 0.4841(2) 0.034(1) 1.000 . Uani d ? C(221) 0.5740(2) 0.6458(2) 0.4914(2) 0.032(1) 1.000 . Uani d ? C(222) 0.5786(3) 0.5860(3) 0.4976(2) 0.045(2) 1.000 . Uani d ? C(223) 0.5707(3) 0.5498(3) 0.4540(3) 0.057(2) 1.000 . Uani d ? C(224) 0.5585(4) 0.5721(3) 0.4043(2) 0.059(2) 1.000 . Uani d ? C(225) 0.5510(3) 0.6299(3) 0.3984(2) 0.048(2) 1.000 . Uani d ? C(226) 0.5574(3) 0.6671(2) 0.4407(2) 0.036(2) 1.000 . Uani d ? C(231) 0.6610(3) 0.6740(2) 0.5813(2) 0.031(1) 1.000 . Uani d ? C(232) 0.6766(3) 0.7049(2) 0.6271(2) 0.036(2) 1.000 . Uani d ? C(233) 0.7354(3) 0.6945(3) 0.6543(2) 0.045(2) 1.000 . Uani d ? C(234) 0.7786(3) 0.6532(3) 0.6363(2) 0.045(2) 1.000 . Uani d ? C(235) 0.7635(3) 0.6230(3) 0.5905(2) 0.046(2) 1.000 . Uani d ? C(236) 0.7055(3) 0.6331(3) 0.5629(2) 0.040(2) 1.000 . Uani d ? H(1) 0.3251 0.6577 0.6246 0.050 1.000 . Uiso c ? H(2) 0.2704 0.6083 0.6937 0.060 1.000 . Uiso c ? H(3) 0.3292 0.5614 0.7605 0.064 1.000 . Uiso c ? H(4) 0.4453 0.5653 0.7611 0.048 1.000 . Uiso c ? H(5) 0.5706 0.7523 0.7065 0.041 1.000 . Uiso c ? H(6) 0.6070 0.8000 0.7839 0.050 1.000 . Uiso c ? H(7) 0.6254 0.7488 0.8624 0.054 1.000 . Uiso c ? H(8) 0.6101 0.6495 0.8640 0.050 1.000 . Uiso c ? H(9) 0.5736 0.6014 0.7881 0.046 1.000 . Uiso c ? H(10) 0.5173 0.5349 0.6227 0.045 1.000 . Uiso c ? H(11) 0.5818 0.4554 0.5981 0.053 1.000 . Uiso c ? H(12) 0.6885 0.4451 0.6325 0.052 1.000 . Uiso c ? H(13) 0.7318 0.5139 0.6895 0.053 1.000 . Uiso c ? H(14) 0.6689 0.5937 0.7139 0.048 1.000 . Uiso c ? H(15) 0.5789 0.9000 0.5310 0.045 1.000 . Uiso c ? H(16) 0.6612 0.9025 0.4674 0.047 1.000 . Uiso c ? H(17) 0.7117 0.8176 0.4382 0.046 1.000 . Uiso c ? H(18) 0.6748 0.7302 0.4725 0.041 1.000 . Uiso c ? H(19) 0.5872 0.5702 0.5320 0.054 1.000 . Uiso c ? H(20) 0.5737 0.5094 0.4587 0.069 1.000 . Uiso c ? H(21) 0.5552 0.5474 0.3741 0.071 1.000 . Uiso c ? H(22) 0.5410 0.6449 0.3640 0.058 1.000 . Uiso c ? H(23) 0.5506 0.7072 0.4356 0.044 1.000 . Uiso c ? H(24) 0.6468 0.7334 0.6399 0.043 1.000 . Uiso c ? H(25) 0.7457 0.7161 0.6855 0.054 1.000 . Uiso c ? H(26) 0.8184 0.6455 0.6552 0.054 1.000 . Uiso c ? H(27) 0.7935 0.5948 0.5778 0.056 1.000 . Uiso c ? H(28) 0.6961 0.6120 0.5312 0.048 1.000 . Uiso c ? 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 Pt(1) 0.0233(1) 0.0296(1) 0.0208(1) -0.00322(7) -0.00039(7) 0.00022(7) P(1) 0.0300(7) 0.0297(7) 0.0220(6) -0.0039(5) -0.0014(5) 0.0017(5) P(2) 0.0250(7) 0.0344(7) 0.0217(6) -0.0009(5) 0.0003(5) 0.0008(5) C(111) 0.038(3) 0.033(3) 0.024(2) -0.006(2) 0.005(2) -0.003(2) C(112) 0.031(3) 0.031(3) 0.032(3) -0.005(2) 0.002(2) -0.006(2) C(113) 0.033(3) 0.051(4) 0.042(3) -0.011(3) -0.002(2) -0.001(3) C(114) 0.035(3) 0.058(4) 0.057(4) -0.020(3) 0.011(3) -0.005(3) C(115) 0.057(4) 0.058(4) 0.046(3) -0.023(3) 0.016(3) 0.002(3) C(116) 0.054(4) 0.039(3) 0.028(3) -0.013(3) 0.005(2) 0.000(2) C(121) 0.034(3) 0.037(3) 0.018(2) -0.002(2) -0.003(2) -0.004(2) C(122) 0.038(3) 0.036(3) 0.028(3) -0.006(2) -0.002(2) 0.002(2) C(123) 0.053(4) 0.029(3) 0.043(3) -0.004(3) -0.004(3) -0.003(2) C(124) 0.048(4) 0.057(4) 0.031(3) -0.009(3) -0.004(3) -0.007(3) C(125) 0.057(4) 0.045(4) 0.022(3) -0.002(3) -0.005(2) 0.007(2) C(126) 0.048(3) 0.038(3) 0.028(3) -0.009(3) -0.004(2) 0.004(2) C(131) 0.033(3) 0.029(3) 0.027(2) -0.001(2) 0.000(2) 0.001(2) C(132) 0.037(3) 0.035(3) 0.040(3) -0.003(2) -0.008(2) 0.004(2) C(133) 0.048(4) 0.037(3) 0.048(3) 0.000(3) -0.009(3) -0.006(3) C(134) 0.046(3) 0.036(3) 0.047(3) 0.005(3) -0.002(3) -0.005(3) C(135) 0.039(3) 0.045(4) 0.048(3) 0.007(3) -0.009(3) 0.003(3) C(136) 0.039(3) 0.047(4) 0.033(3) -0.006(3) -0.011(2) -0.002(2) C(211) 0.028(3) 0.034(3) 0.022(2) -0.006(2) -0.001(2) 0.004(2) C(212) 0.025(3) 0.038(3) 0.019(2) -0.004(2) 0.000(2) 0.003(2) C(213) 0.039(3) 0.032(3) 0.041(3) 0.000(2) -0.001(2) 0.002(2) C(214) 0.039(3) 0.043(3) 0.036(3) -0.006(3) 0.005(2) 0.014(2) C(215) 0.026(3) 0.062(4) 0.026(3) -0.008(2) 0.004(2) 0.008(2) C(216) 0.031(3) 0.043(3) 0.029(3) 0.003(2) 0.003(2) 0.001(2) C(221) 0.027(3) 0.045(3) 0.024(2) -0.003(2) 0.004(2) -0.005(2) C(222) 0.044(4) 0.048(4) 0.043(3) -0.009(3) 0.011(3) 0.000(3) C(223) 0.066(5) 0.043(4) 0.062(4) -0.018(3) 0.014(3) -0.011(3) C(224) 0.057(4) 0.079(5) 0.042(4) -0.027(4) 0.003(3) -0.022(3) C(225) 0.038(3) 0.075(5) 0.032(3) -0.018(3) -0.003(2) -0.018(3) C(226) 0.029(3) 0.049(4) 0.031(3) 0.001(2) -0.001(2) -0.001(2) C(231) 0.027(3) 0.039(3) 0.025(3) -0.004(2) 0.002(2) 0.008(2) C(232) 0.030(3) 0.039(3) 0.039(3) -0.002(2) 0.001(2) -0.008(2) C(233) 0.037(3) 0.061(4) 0.037(3) -0.011(3) -0.007(3) -0.007(3) C(234) 0.026(3) 0.072(5) 0.038(3) 0.001(3) 0.001(2) 0.012(3) C(235) 0.032(3) 0.067(5) 0.041(3) 0.011(3) 0.003(2) 0.006(3) C(236) 0.037(3) 0.057(4) 0.026(3) 0.009(3) 0.000(2) 0.002(2) #------------------------------------------------------------------------------ _refine_special_details ; \s^2^(Fo) is the larger of the value from averaging of equivalent reflections or counting statistics. Hydrogen atoms were included at calculated positions. Biggest features in the final difference electron density map were adjacent to the Pt atom. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 5589 _refine_ls_number_parameters 352 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0649 _refine_ls_R_factor_gt 0.0398 _refine_ls_wR_factor_all 0.0619 _refine_ls_wR_factor_ref 0.0534 _refine_ls_goodness_of_fit_all 2.034 _refine_ls_goodness_of_fit_ref 1.935 _refine_ls_shift/su_max 0.0020 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_min -1.08 _refine_diff_density_max 1.89 #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt(1) P(1) 2.321(1) . . yes Pt(1) P(2) 2.297(1) . . yes Pt(1) C(112) 2.070(5) . . yes Pt(1) C(212) 2.060(5) . 4_665 yes P(1) C(111) 1.808(5) . . yes P(1) C(121) 1.811(5) . . yes P(1) C(131) 1.810(5) . . yes P(2) C(211) 1.815(5) . . yes P(2) C(221) 1.831(5) . . yes P(2) C(231) 1.841(5) . . yes C(111) C(112) 1.393(7) . . yes C(111) C(116) 1.395(7) . . yes C(112) C(113) 1.394(7) . . yes C(113) C(114) 1.405(7) . . yes C(113) H(1) 0.95 . . no C(114) C(115) 1.381(9) . . yes C(114) H(2) 0.95 . . no C(115) C(116) 1.382(8) . . yes C(115) H(3) 0.95 . . no C(116) H(4) 0.95 . . no C(121) C(122) 1.401(7) . . yes C(121) C(126) 1.387(7) . . yes C(122) C(123) 1.392(7) . . yes C(122) H(5) 0.95 . . no C(123) C(124) 1.377(8) . . yes C(123) H(6) 0.95 . . no C(124) C(125) 1.386(8) . . yes C(124) H(7) 0.95 . . no C(125) C(126) 1.374(7) . . yes C(125) H(8) 0.95 . . no C(126) H(9) 0.95 . . no C(131) C(132) 1.399(7) . . yes C(131) C(136) 1.395(7) . . yes C(132) C(133) 1.394(8) . . yes C(132) H(10) 0.95 . . no C(133) C(134) 1.384(8) . . yes C(133) H(11) 0.95 . . no C(134) C(135) 1.368(8) . . yes C(134) H(12) 0.95 . . no C(135) C(136) 1.389(8) . . yes C(135) H(13) 0.95 . . no C(136) H(14) 0.95 . . no C(211) C(212) 1.392(7) . . yes C(211) C(216) 1.412(7) . . yes C(212) C(213) 1.409(7) . . yes C(213) C(214) 1.375(7) . . yes C(213) H(15) 0.95 . . no C(214) C(215) 1.383(8) . . yes C(214) H(16) 0.95 . . no C(215) C(216) 1.376(7) . . yes C(215) H(17) 0.95 . . no C(216) H(18) 0.95 . . no C(221) C(222) 1.403(8) . . yes C(221) C(226) 1.401(7) . . yes C(222) C(223) 1.385(8) . . yes C(222) H(19) 0.95 . . no C(223) C(224) 1.369(9) . . yes C(223) H(20) 0.95 . . no C(224) C(225) 1.361(9) . . yes C(224) H(21) 0.95 . . no C(225) C(226) 1.372(7) . . yes C(225) H(22) 0.95 . . no C(226) H(23) 0.95 . . no C(231) C(232) 1.386(7) . . yes C(231) C(236) 1.388(7) . . yes C(232) C(233) 1.390(7) . . yes C(232) H(24) 0.95 . . no C(233) C(234) 1.375(9) . . yes C(233) H(25) 0.95 . . no C(234) C(235) 1.374(8) . . yes C(234) H(26) 0.95 . . no C(235) C(236) 1.379(7) . . yes C(235) H(27) 0.95 . . no C(236) H(28) 0.95 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Pt(1) P(2) 103.71(5) . . . yes P(1) Pt(1) C(112) 68.8(1) . . . yes P(1) Pt(1) C(212) 157.1(1) . . 4_665 yes P(2) Pt(1) C(112) 166.4(2) . . . yes P(2) Pt(1) C(212) 92.7(1) . . 4_665 yes C(112) Pt(1) C(212) 91.8(2) . . 4_665 yes Pt(1) P(1) C(111) 83.9(2) . . . yes Pt(1) P(1) C(121) 129.4(2) . . . yes Pt(1) P(1) C(131) 116.0(2) . . . yes C(111) P(1) C(121) 107.4(2) . . . yes C(111) P(1) C(131) 109.7(2) . . . yes C(121) P(1) C(131) 106.2(2) . . . yes Pt(1) P(2) C(211) 123.5(2) . . . yes Pt(1) P(2) C(221) 107.9(2) . . . yes Pt(1) P(2) C(231) 113.4(2) . . . yes C(211) P(2) C(221) 104.8(2) . . . yes C(211) P(2) C(231) 100.0(2) . . . yes C(221) P(2) C(231) 105.6(2) . . . yes P(1) C(111) C(112) 101.4(3) . . . yes P(1) C(111) C(116) 135.5(4) . . . yes C(112) C(111) C(116) 123.1(5) . . . yes Pt(1) C(112) C(111) 105.5(3) . . . yes Pt(1) C(112) C(113) 136.6(4) . . . yes C(111) C(112) C(113) 117.8(5) . . . yes C(112) C(113) C(114) 119.2(5) . . . yes C(112) C(113) H(1) 120.4 . . . no C(114) C(113) H(1) 120.4 . . . no C(113) C(114) C(115) 121.6(5) . . . yes C(113) C(114) H(2) 119.2 . . . no C(115) C(114) H(2) 119.2 . . . no C(114) C(115) C(116) 120.0(5) . . . yes C(114) C(115) H(3) 120.0 . . . no C(116) C(115) H(3) 120.0 . . . no C(111) C(116) C(115) 118.2(5) . . . yes C(111) C(116) H(4) 120.9 . . . no C(115) C(116) H(4) 120.9 . . . no P(1) C(121) C(122) 118.1(4) . . . yes P(1) C(121) C(126) 121.9(4) . . . yes C(122) C(121) C(126) 119.8(4) . . . yes C(121) C(122) C(123) 119.3(5) . . . yes C(121) C(122) H(5) 120.4 . . . no C(123) C(122) H(5) 120.4 . . . no C(122) C(123) C(124) 120.4(5) . . . yes C(122) C(123) H(6) 119.8 . . . no C(124) C(123) H(6) 119.8 . . . no C(123) C(124) C(125) 119.9(5) . . . yes C(123) C(124) H(7) 120.0 . . . no C(125) C(124) H(7) 120.0 . . . no C(124) C(125) C(126) 120.5(5) . . . yes C(124) C(125) H(8) 119.7 . . . no C(126) C(125) H(8) 119.7 . . . no C(121) C(126) C(125) 120.1(5) . . . yes C(121) C(126) H(9) 119.9 . . . no C(125) C(126) H(9) 119.9 . . . no P(1) C(131) C(132) 117.0(4) . . . yes P(1) C(131) C(136) 124.3(4) . . . yes C(132) C(131) C(136) 118.4(5) . . . yes C(131) C(132) C(133) 120.4(5) . . . yes C(131) C(132) H(10) 119.8 . . . no C(133) C(132) H(10) 119.8 . . . no C(132) C(133) C(134) 119.8(5) . . . yes C(132) C(133) H(11) 120.1 . . . no C(134) C(133) H(11) 120.1 . . . no C(133) C(134) C(135) 120.3(5) . . . yes C(133) C(134) H(12) 119.8 . . . no C(135) C(134) H(12) 119.8 . . . no C(134) C(135) C(136) 120.4(5) . . . yes C(134) C(135) H(13) 119.8 . . . no C(136) C(135) H(13) 119.8 . . . no C(131) C(136) C(135) 120.6(5) . . . yes C(131) C(136) H(14) 119.7 . . . no C(135) C(136) H(14) 119.7 . . . no P(2) C(211) C(212) 121.2(4) . . . yes P(2) C(211) C(216) 117.4(4) . . . yes C(212) C(211) C(216) 121.0(5) . . . yes Pt(1) C(212) C(211) 128.5(4) 4_665 . . yes Pt(1) C(212) C(213) 115.2(4) 4_665 . . yes C(211) C(212) C(213) 115.9(5) . . . yes C(212) C(213) C(214) 122.9(5) . . . yes C(212) C(213) H(15) 118.5 . . . no C(214) C(213) H(15) 118.5 . . . no C(213) C(214) C(215) 120.5(5) . . . yes C(213) C(214) H(16) 119.8 . . . no C(215) C(214) H(16) 119.8 . . . no C(214) C(215) C(216) 118.5(5) . . . yes C(214) C(215) H(17) 120.8 . . . no C(216) C(215) H(17) 120.8 . . . no C(211) C(216) C(215) 121.2(5) . . . yes C(211) C(216) H(18) 119.4 . . . no C(215) C(216) H(18) 119.4 . . . no P(2) C(221) C(222) 120.2(4) . . . yes P(2) C(221) C(226) 121.6(4) . . . yes C(222) C(221) C(226) 117.9(5) . . . yes C(221) C(222) C(223) 120.5(5) . . . yes C(221) C(222) H(19) 119.7 . . . no C(223) C(222) H(19) 119.7 . . . no C(222) C(223) C(224) 120.3(6) . . . yes C(222) C(223) H(20) 119.9 . . . no C(224) C(223) H(20) 119.9 . . . no C(223) C(224) C(225) 119.5(6) . . . yes C(223) C(224) H(21) 120.3 . . . no C(225) C(224) H(21) 120.3 . . . no C(224) C(225) C(226) 122.0(6) . . . yes C(224) C(225) H(22) 119.0 . . . no C(226) C(225) H(22) 119.0 . . . no C(221) C(226) C(225) 119.6(5) . . . yes C(221) C(226) H(23) 120.2 . . . no C(225) C(226) H(23) 120.2 . . . no P(2) C(231) C(232) 115.2(4) . . . yes P(2) C(231) C(236) 126.0(4) . . . yes C(232) C(231) C(236) 118.8(5) . . . yes C(231) C(232) C(233) 120.5(5) . . . yes C(231) C(232) H(24) 119.8 . . . no C(233) C(232) H(24) 119.8 . . . no C(232) C(233) C(234) 120.3(5) . . . yes C(232) C(233) H(25) 119.9 . . . no C(234) C(233) H(25) 119.9 . . . no C(233) C(234) C(235) 119.2(5) . . . yes C(233) C(234) H(26) 120.4 . . . no C(235) C(234) H(26) 120.4 . . . no C(234) C(235) C(236) 121.2(5) . . . yes C(234) C(235) H(27) 119.4 . . . no C(236) C(235) H(27) 119.4 . . . no C(231) C(236) C(235) 120.0(5) . . . yes C(231) C(236) H(28) 120.0 . . . no C(235) C(236) H(28) 120.0 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C(124) C(233) 3.587(8) . 13_666 no C(132) C(224) 3.550(8) . 5_666 no C(133) C(224) 3.499(9) . 5_666 no C(215) C(215) 3.46(1) . 3_656 no C(225) C(234) 3.591(8) . 3_656 no Pt(1) Pt(1) 3.3875(4) . 4_665 yes #------------------------------------------------------------------------------ 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 Pt(1) P(1) C(111) C(112) . . . . -5.1(3) no Pt(1) P(1) C(111) C(116) . . . . 176.0(6) no Pt(1) P(1) C(121) C(122) . . . . -10.6(5) no Pt(1) P(1) C(121) C(126) . . . . 164.6(4) no Pt(1) P(1) C(131) C(132) . . . . -45.2(4) no Pt(1) P(1) C(131) C(136) . . . . 128.4(4) no Pt(1) P(2) C(211) C(212) . . . . 14.2(5) no Pt(1) P(2) C(211) C(216) . . . . -172.5(3) no Pt(1) P(2) C(221) C(222) . . . . -66.8(5) no Pt(1) P(2) C(221) C(226) . . . . 107.1(4) no Pt(1) P(2) C(231) C(232) . . . . -61.6(4) no Pt(1) P(2) C(231) C(236) . . . . 119.6(4) no Pt(1) C(112) C(111) P(1) . . . . 6.0(4) no Pt(1) C(112) C(111) C(116) . . . . -175.0(4) no Pt(1) C(112) C(113) C(114) . . . . 176.6(5) no Pt(1) C(212) C(211) P(2) . 4_665 4_665 4_665 3.0(7) no Pt(1) C(212) C(211) C(216) . 4_665 4_665 4_665 -170.1(4) no Pt(1) C(212) C(213) C(214) . 4_665 4_665 4_665 172.7(4) no P(1) Pt(1) P(2) C(211) . . . . -124.0(2) no P(1) Pt(1) P(2) C(221) . . . . 113.6(2) no P(1) Pt(1) P(2) C(231) . . . . -3.0(2) no P(1) Pt(1) C(112) C(111) . . . . -4.9(3) no P(1) Pt(1) C(112) C(113) . . . . 178.5(6) no P(1) Pt(1) C(212) C(211) . . 4_665 4_665 136.5(4) no P(1) Pt(1) C(212) C(213) . . 4_665 4_665 -36.5(6) no P(1) C(111) C(112) C(113) . . . . -176.6(4) no P(1) C(111) C(116) C(115) . . . . 175.4(5) no P(1) C(121) C(122) C(123) . . . . 176.3(4) no P(1) C(121) C(126) C(125) . . . . -176.3(5) no P(1) C(131) C(132) C(133) . . . . 173.0(4) no P(1) C(131) C(136) C(135) . . . . -172.8(4) no P(2) Pt(1) P(1) C(111) . . . . -164.4(2) no P(2) Pt(1) P(1) C(121) . . . . 88.1(2) no P(2) Pt(1) P(1) C(131) . . . . -55.4(2) no P(2) Pt(1) C(112) C(111) . . . . 53.9(7) no P(2) Pt(1) C(112) C(113) . . . . -122.8(6) no P(2) Pt(1) C(212) C(211) . . 4_665 4_665 -87.3(4) no P(2) Pt(1) C(212) C(213) . . 4_665 4_665 99.7(4) no P(2) C(211) C(212) C(213) . . . . 175.9(4) no P(2) C(211) C(216) C(215) . . . . -175.8(4) no P(2) C(221) C(222) C(223) . . . . 177.8(5) no P(2) C(221) C(226) C(225) . . . . -178.8(4) no P(2) C(231) C(232) C(233) . . . . -179.6(4) no P(2) C(231) C(236) C(235) . . . . 179.9(4) no C(111) P(1) Pt(1) C(112) . . . . 3.6(2) no C(111) P(1) Pt(1) C(212) . . . 4_665 -29.8(4) no C(111) P(1) C(121) C(122) . . . . -107.1(4) no C(111) P(1) C(121) C(126) . . . . 68.1(5) no C(111) P(1) C(131) C(132) . . . . 47.6(4) no C(111) P(1) C(131) C(136) . . . . -138.8(4) no C(111) C(112) Pt(1) C(212) . . . 4_665 162.8(4) no C(111) C(112) C(113) C(114) . . . . 0.2(8) no C(111) C(116) C(115) C(114) . . . . 1.4(9) no C(112) Pt(1) P(1) C(121) . . . . -103.9(3) no C(112) Pt(1) P(1) C(131) . . . . 112.6(2) no C(112) Pt(1) P(2) C(211) . . . . -179.1(6) no C(112) Pt(1) P(2) C(221) . . . . 58.4(6) no C(112) Pt(1) P(2) C(231) . . . . -58.2(6) no C(112) Pt(1) C(212) C(211) . . 4_665 4_665 105.6(5) no C(112) Pt(1) C(212) C(213) . . 4_665 4_665 -67.4(4) no C(112) C(111) P(1) C(121) . . . . 124.3(3) no C(112) C(111) P(1) C(131) . . . . -120.7(4) no C(112) C(111) C(116) C(115) . . . . -3.2(8) no C(112) C(113) C(114) C(115) . . . . -1.9(9) no C(113) C(112) Pt(1) C(212) . . . 4_665 -13.9(6) no C(113) C(112) C(111) C(116) . . . . 2.4(8) no C(113) C(114) C(115) C(116) . . . . 1(1) no C(116) C(111) P(1) C(121) . . . . -54.5(6) no C(116) C(111) P(1) C(131) . . . . 60.5(6) no C(121) P(1) Pt(1) C(212) . . . 4_665 -137.3(4) no C(121) P(1) C(131) C(132) . . . . 163.4(4) no C(121) P(1) C(131) C(136) . . . . -23.1(5) no C(121) C(122) C(123) C(124) . . . . -0.7(9) no C(121) C(126) C(125) C(124) . . . . 1.1(9) no C(122) C(121) P(1) C(131) . . . . 135.6(4) no C(122) C(121) C(126) C(125) . . . . -1.2(9) no C(122) C(123) C(124) C(125) . . . . 0.6(9) no C(123) C(122) C(121) C(126) . . . . 1.0(8) no C(123) C(124) C(125) C(126) . . . . -1(1) no C(126) C(121) P(1) C(131) . . . . -49.2(5) no C(131) P(1) Pt(1) C(212) . . . 4_665 79.2(4) no C(131) C(132) C(133) C(134) . . . . 0.9(9) no C(131) C(136) C(135) C(134) . . . . -0.3(9) no C(132) C(131) C(136) C(135) . . . . 0.7(8) no C(132) C(133) C(134) C(135) . . . . -0.5(9) no C(133) C(132) C(131) C(136) . . . . -1.0(8) no C(133) C(134) C(135) C(136) . . . . 0.2(9) no C(211) P(2) Pt(1) C(212) . . . 4_665 72.1(2) no C(211) P(2) C(221) C(222) . . . . 159.9(4) no C(211) P(2) C(221) C(226) . . . . -26.2(5) no C(211) P(2) C(231) C(232) . . . . 71.9(4) no C(211) P(2) C(231) C(236) . . . . -106.9(5) no C(211) C(212) C(213) C(214) . . . . -1.2(8) no C(211) C(216) C(215) C(214) . . . . 0.3(8) no C(212) Pt(1) P(2) C(221) . 4_665 4_665 4_665 -50.4(2) no C(212) Pt(1) P(2) C(231) . 4_665 4_665 4_665 -167.0(2) no C(212) C(211) P(2) C(221) . . . . 138.0(4) no C(212) C(211) P(2) C(231) . . . . -112.8(4) no C(212) C(211) C(216) C(215) . . . . -2.5(8) no C(212) C(213) C(214) C(215) . . . . -0.8(8) no C(213) C(212) C(211) C(216) . . . . 2.8(7) no C(213) C(214) C(215) C(216) . . . . 1.3(8) no C(216) C(211) P(2) C(221) . . . . -48.7(4) no C(216) C(211) P(2) C(231) . . . . 60.5(4) no C(221) P(2) C(231) C(232) . . . . -179.5(4) no C(221) P(2) C(231) C(236) . . . . 1.7(5) no C(221) C(222) C(223) C(224) . . . . 0(1) no C(221) C(226) C(225) C(224) . . . . 2(1) no C(222) C(221) P(2) C(231) . . . . 54.8(5) no C(222) C(221) C(226) C(225) . . . . -4.7(8) no C(222) C(223) C(224) C(225) . . . . -3(1) no C(223) C(222) C(221) C(226) . . . . 3.7(8) no C(223) C(224) C(225) C(226) . . . . 2(1) no C(226) C(221) P(2) C(231) . . . . -131.3(4) no C(231) C(232) C(233) C(234) . . . . -0.4(9) no C(231) C(236) C(235) C(234) . . . . -0.4(9) no C(232) C(231) C(236) C(235) . . . . 1.2(8) no C(232) C(233) C(234) C(235) . . . . 1.2(9) no C(233) C(232) C(231) C(236) . . . . -0.7(8) no C(233) C(234) C(235) C(236) . . . . -0.7(9) no #------------------------------------------------------------------------------ _geom_special_details ; Table of Least-Squares Planes #----------------------------- #------------- Plane number 1 --------------- Atoms Defining Plane Distance esd Pt(1) ( 1) 0.0000 0.0002 P(1) ( 1) -0.0016 0.0013 C(111) ( 1) 0.0602 0.0050 C(112) ( 1) -0.0568 0.0050 Additional Atoms Distance P(2) ( 1) 0.5266 C(212) (66504) 0.4224 Mean deviation from plane is 0.0297 angstroms Chi-squared: 269.2 #------------- Plane number 2 --------------- Atoms Defining Plane Distance esd C(111) ( 1) -0.0153 0.0049 C(112) ( 1) 0.0060 0.0049 C(113) ( 1) 0.0088 0.0059 C(114) ( 1) -0.0149 0.0063 C(115) ( 1) -0.0008 0.0062 C(116) ( 1) 0.0145 0.0053 Additional Atoms Distance Pt(1) ( 1) 0.1165 P(1) ( 1) -0.1142 Mean deviation from plane is 0.0101 angstroms Chi-squared: 26.5 Dihedral angles between least-squares planes plane plane angle 2 1 5.70 #------------- Plane number 3 --------------- Atoms Defining Plane Distance esd C(121) ( 1) 0.0045 0.0054 C(122) ( 1) -0.0030 0.0053 C(123) ( 1) 0.0017 0.0062 C(124) ( 1) -0.0011 0.0061 C(125) ( 1) 0.0032 0.0064 C(126) ( 1) -0.0049 0.0058 Additional Atoms Distance P(1) ( 1) -0.1041 Mean deviation from plane is 0.0031 angstroms Chi-squared: 2.0 Dihedral angles between least-squares planes plane plane angle 3 1 69.40 3 2 71.34 #------------- Plane number 4 --------------- Atoms Defining Plane Distance esd C(131) ( 1) 0.0031 0.0046 C(132) ( 1) -0.0045 0.0053 C(133) ( 1) 0.0034 0.0061 C(134) ( 1) -0.0001 0.0057 C(135) ( 1) -0.0004 0.0057 C(136) ( 1) -0.0020 0.0054 Additional Atoms Distance P(1) ( 1) 0.1883 Mean deviation from plane is 0.0022 angstroms Chi-squared: 1.5 Dihedral angles between least-squares planes plane plane angle 4 1 91.21 4 2 87.62 4 3 60.74 #------------- Plane number 5 --------------- Atoms Defining Plane Distance esd C(211) ( 1) -0.0156 0.0048 C(212) ( 1) 0.0113 0.0048 C(213) ( 1) 0.0000 0.0053 C(214) ( 1) -0.0111 0.0054 C(215) ( 1) 0.0061 0.0052 C(216) ( 1) 0.0074 0.0052 Additional Atoms Distance P(2) ( 1) 0.1063 Pt(1) (66504) 0.2639 Mean deviation from plane is 0.0086 angstroms Chi-squared: 24.0 Dihedral angles between least-squares planes plane plane angle 5 1 109.31 5 2 114.64 5 3 63.94 5 4 107.47 #------------- Plane number 6 --------------- Atoms Defining Plane Distance esd C(221) ( 1) 0.0212 0.0047 C(222) ( 1) -0.0146 0.0059 C(223) ( 1) -0.0143 0.0067 C(224) ( 1) 0.0258 0.0071 C(225) ( 1) -0.0003 0.0063 C(226) ( 1) -0.0223 0.0055 Additional Atoms Distance P(2) ( 1) -0.0389 Mean deviation from plane is 0.0164 angstroms Chi-squared: 56.8 Dihedral angles between least-squares planes plane plane angle 6 1 82.13 6 2 83.87 6 3 12.81 6 4 57.03 6 5 58.43 #------------- Plane number 7 --------------- Atoms Defining Plane Distance esd C(231) ( 1) -0.0055 0.0047 C(232) ( 1) 0.0023 0.0055 C(233) ( 1) 0.0057 0.0062 C(234) ( 1) -0.0073 0.0060 C(235) ( 1) 0.0006 0.0059 C(236) ( 1) 0.0059 0.0056 Additional Atoms Distance P(2) ( 1) 0.0017 Mean deviation from plane is 0.0046 angstroms Chi-squared: 4.8 Dihedral angles between least-squares planes plane plane angle 7 1 106.69 7 2 103.82 7 3 60.41 7 4 18.10 7 5 93.08 7 6 52.51 ; #------------------------------------------------------------------------------ # start Validation Reply Form _vrf_PUBL020_GLOBAL ; PROBLEM: The number of authors is greater than 20. RESPONSE: ... Not so - 5 cifs with same 5 authors ; _vrf_PLAT222_2_shp15 ; PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.28 Ratio RESPONSE: ... disorder of phenyl and p-tolyl groups in the structure leads to relatively large displacement parameters for some atom sites. ; # end Validation Reply Form #===END