data_General _audit_creation_date '2010-Sept-4' _audit_creation_method 'SHELXL97' _audit_update_record ; 2010-Sept-4 # Formatted by publCIF ; #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Professor V.W.W. YAM' _publ_contact_author_email 'wwyam@hku.hk' _publ_contact_author_fax '(852)2915 5176' _publ_contact_author_phone '(852)2859 2153' _publ_contact_author_address ; Department of Chemistry The University of Hong Kong Pokfulam Road, Pokfulam, Hong Kong SAR, P. R. CHINA ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category ? #'CHOOSE _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Directory Reference: COM648 wt2145w YAM-Jacky Chan Chi Hung's thpy_CF3_acac 27-Aug-2010 ; _publ_section_title_footnote . loop_ _publ_author_name _publ_author_footnote _publ_author_address 'cHAN, Jacky Chi-Hung' . ; Department of Chemistry The University of Hong Kong Pokfulam Road, Pokfulam, Hong Kong SAR, P. R. CHINA ; 'Yam, Vivian Wing-Wah ' . ; Department of Chemistry The University of Hong Kong Pokfulam Road, Pokfulam, Hong Kong SAR, P. R. CHINA ; _publ_section_synopsis . #============================================================================== # TEXT _publ_section_abstract ; (type here to add abstract) ; _publ_section_comment ; \ The complex is consisted of platinum(II) atom coordinated to a 2-(4,5-Di(2,5-dimethyl-thiophen-3-yl)-thiophen-2-yl)-5-trifluoromethyl-\ pyridine (DTTTP) ligand and an acetylacetonate (acac) ligand. The Pt(II) is in a square planar geometry. The acac ligand is co-planar with the Pt(II) metal but the DTTTP ligand is curved. Both 2,5-dimethyl-thiophen-3-yl moiety are rotated out of plane, making a dihedral angle of 41.00(8)\% and 64.25(12)\% with the central 'thiophen-2-yl' plane respectively. The 'thiophen-2-yl' ring plane makes a dihedral angle of 18.12(14)\% with the pyridyl ring plane. The shortest Pt...Pt separation is 3.68663(15)\%A. ; _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). SIR92 - Aprogram for automatic solution of crystal structures by direct methods. J. Appl. Cryst. 27, 435. Bruker AXS Inc. (1998). SMART, version 5.059, Madison, Wisconsin, USA. Bruker AXS Inc. (2006). SAINT, version 7.34A, Madison, Wisconsin, USA. Johnson, C. K. (1976). ORTEPII, A FORTRAN Thermal-Ellipsoid Plot Program, Report ORNL-5138, Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA. Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). MERCURY J. Appl. Cryst. 41, 466-470. Rigaku/MSC and Rigaku Corporation. (2006). CrystalStructure. Single Crystal Structure Analysis Software. Version 3.8.1. Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Sheldrick, G. M. (1996). SADABS, G\"ottingen University, G\"ottingen, Germany. Sheldrick, G. M. (2008). SHELX programs, SHELXL-97. Acta Cryst. E68, 112-122. ; _publ_section_acknowledgements ; (type here to add acknowledgements) ; _publ_section_figure_captions ; Fig. 1. The thermal ellipsoid plot of the complex is shown at 30% probability thermal ellipsoids with the atom numbering scheme. ; _publ_section_exptl_prep ; A brown block crystal of, C~27~H~24~F~3~NO~2~PtS~3~, having approximate dimensions of 0.06mm x 0.20mm x 0.27mm was mounted in glass capillary. All measurements were made on a Bruker SMART 1000 CCD detector with graphite monochromated Mo---K\a radiation. Indexing was performed from 20 images that were exposed for 10 s for a preliminary unit cell determination. Of which, 198 out of total of 224 reflections were successfully indexed. The crystal-to-detector distance was 50.00 mm. Cell constants and an orientation matrix for data collection corresponded to a primitive monoclinic cell with dimensions: a = 23.202(4)\%A, b = 15.922(3)\%A \b = 107.969(3)\%, V = 5370.5(17)\%A^3^, c = 15.283(3)\%A. For Z = 8 and F.W. = 742.76, the calculated density is 1.837 g/cm^3^. Based on a statistical analysis of intensity distribution, and the successful solution and refinement of the structure, the space group was determined to be: C2/c (#15) The data were collected at a temperature of 33(1)\%C to a maximum 2\q value of 50.05\%. A total of 1421 oscillation images were collected in 4 runs. A sweep of data was done using \w scans from 330.0 to 148.2\% in -0.3\% step, at \c=54.7\% and \f = 0.0\%. The exposure rate was 90.0 [sec./\%]. The detector swing angle was -30.00\%. A second sweep was performed using \w scans from 330.0 to 199.5\% in -0.3\% step, at \c=54.7\% and \f = 90.0\%. The exposure rate was 90.0 [sec./\%]. The detector swing angle was -30.00\%. Another sweep was performed using \w scans from 330.0 to 261\% in -0.3\% step, at \c=54.7\% and \f = 180.0\%. The exposure rate was 90.0 [sec./\%]. The detector swing angle was -30.00\%. A last sweep was performed using \w scans from 330.0 to 285\% in -0.3\% step, at \c=54.7\% and \f = 90.0\%. The exposure rate was 90.0 [sec./\%].The crystal-to-detector distance was 50.00 mm. Of the 14791 reflections that was collected, 4740 reflections were unique. (R~int~ = 0.0225); equivalent reflections were merged. ; _publ_section_exptl_refinement ; The structure was solved by Direct method (SIR-92 (Altomare et al., 1994)) and expanded using Fourier techniques. All non-H atoms were refined anisotropically. All of the C-bound H atoms were observable from difference Fourier map but were all placed at geometrical positions with C---H = 0.93 and 0.96\%A for phenyl and methyl H-atoms. All H-atoms were refined using riding model with U~iso~(H) = 1.2U~eq~(Carrier). Highest peak is 0.89 at (0.0775, 0.0602, 0.4285) [0.94 A from Pt1] Deepest hole is -0.54 at (0.0429, 0.0239, 0.3558) [0.76 A from Pt1] ; #============================================================================ data_wt2145w-shelxl _audit_creation_date 2010-12-20 # wt2145w-YAM-Jacky Chan Chi Hung's thpy_CF3_acac_27-Aug-2010 _audit_creation_method ; Olex2 1.1 (compiled 2010.09.30 svn.r1450, GUI svn.r3284) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C27 H24 F3 N O2 Pt S3' _chemical_formula_sum 'C27 H24 F3 N O2 Pt S3' _chemical_formula_weight 742.74 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system 'monoclinic' _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y, -z+1/2' 3 'x+1/2, y+1/2, z' 4 '-x+1/2, y+1/2, -z+1/2' 5 '-x, -y, -z' 6 'x, -y, z-1/2' 7 '-x+1/2, -y+1/2, -z' 8 'x+1/2, -y+1/2, z-1/2' _symmetry_Int_Tables_number 15 _cell_length_a 23.202(4) _cell_length_b 15.922(3) _cell_length_c 15.283(3) _cell_angle_alpha 90.00 _cell_angle_beta 107.969(3) _cell_angle_gamma 90.00 _cell_volume 5370.5(17) _cell_formula_units_Z 8 _cell_measurement_reflns_used 14791 _cell_measurement_temperature 306(2) _cell_measurement_theta_max 25.03 _cell_measurement_theta_min 1.85 _exptl_absorpt_coefficient_mu 5.506 _exptl_absorpt_correction_T_max 0.7335 _exptl_absorpt_correction_T_min 0.3179 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.837 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2896 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.06 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0225 _diffrn_reflns_av_unetI/netI 0.0247 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 14506 _diffrn_reflns_theta_full 25.03 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 1.85 _diffrn_ambient_temperature 306(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker SMART 1000 CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_standards_decay_% ? _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_number 0 _reflns_number_gt 4206 _reflns_number_total 4740 _reflns_threshold_expression I>2\s(I) _computing_cell_refinement 'SAINT (Bruker AXS Inc, 2006)' _computing_data_collection 'SMART (Bruker AXS Inc, 1998)' _computing_data_reduction ; SAINT (Bruker AXS Inc, 2006) & CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SIR-92 (Altomare et al., 1994)' _refine_diff_density_max 0.888 _refine_diff_density_min -0.540 _refine_diff_density_rms 0.075 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 340 _refine_ls_number_reflns 4740 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0270 _refine_ls_R_factor_gt 0.0224 _refine_ls_restrained_S_all 1.015 _refine_ls_shift/su_max 0.017 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+3.8802P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0535 _refine_ls_wR_factor_ref 0.0552 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.055735(5) 0.068069(8) 0.365934(9) 0.04169(6) Uani 1 1 d . . . S1 S 0.19228(4) 0.24256(6) 0.31980(7) 0.0523(2) Uani 1 1 d . . . S2 S 0.20270(5) 0.54298(7) 0.38928(9) 0.0663(3) Uani 1 1 d . . . S3 S 0.01877(4) 0.38971(6) 0.53038(7) 0.0594(2) Uani 1 1 d . . . F1 F 0.18123(16) -0.22392(17) 0.4088(2) 0.1045(10) Uani 1 1 d . . . F2 F 0.19075(16) -0.23318(17) 0.2752(2) 0.1041(10) Uani 1 1 d . . . F3 F 0.26583(12) -0.20400(19) 0.3877(3) 0.1101(11) Uani 1 1 d . . . O1 O -0.01410(10) 0.12472(15) 0.39199(17) 0.0489(6) Uani 1 1 d . . . O2 O 0.01862(11) -0.04960(14) 0.36694(18) 0.0513(6) Uani 1 1 d . . . N1 N 0.12814(12) 0.01570(17) 0.34218(19) 0.0426(6) Uani 1 1 d . . . C1 C 0.14099(17) -0.0663(2) 0.3499(3) 0.0487(9) Uani 1 1 d . . . H1 H 0.1139 -0.1030 0.3639 0.058 Uiso 1 1 calc R . . C2 C 0.19343(16) -0.0981(2) 0.3376(3) 0.0513(9) Uani 1 1 d . . . C3 C 0.23171(17) -0.0436(3) 0.3108(3) 0.0573(10) Uani 1 1 d . . . H3 H 0.2661 -0.0642 0.2988 0.069 Uiso 1 1 calc R . . C4 C 0.21865(16) 0.0400(3) 0.3020(3) 0.0528(9) Uani 1 1 d . . . H4 H 0.2439 0.0768 0.2838 0.063 Uiso 1 1 calc R . . C5 C 0.16705(16) 0.0701(2) 0.3207(3) 0.0464(8) Uani 1 1 d . . . C6 C 0.15023(15) 0.1554(2) 0.3273(2) 0.0463(8) Uani 1 1 d . . . C7 C 0.10026(14) 0.1727(2) 0.3575(2) 0.0422(7) Uani 1 1 d . . . C8 C 0.09864(14) 0.2604(2) 0.3767(2) 0.0432(8) Uani 1 1 d . . . C9 C 0.14515(15) 0.3053(2) 0.3589(2) 0.0471(8) Uani 1 1 d . . . C10 C 0.20786(19) -0.1884(3) 0.3526(3) 0.0630(11) Uani 1 1 d . . . C11 C 0.27272(17) 0.3984(3) 0.4335(3) 0.0662(11) Uani 1 1 d . . . H11A H 0.2997 0.4398 0.4701 0.079 Uiso 1 1 calc R . . H11B H 0.2873 0.3809 0.3841 0.079 Uiso 1 1 calc R . . H11C H 0.2709 0.3508 0.4712 0.079 Uiso 1 1 calc R . . C12 C 0.21072(18) 0.4355(2) 0.3949(3) 0.0530(9) Uani 1 1 d . . . C13 C 0.15524(16) 0.3973(2) 0.3650(2) 0.0478(8) Uani 1 1 d . . . C14 C 0.10650(18) 0.4564(2) 0.3360(3) 0.0586(10) Uani 1 1 d . . . H14 H 0.0661 0.4403 0.3134 0.070 Uiso 1 1 calc R . . C15 C 0.12459(19) 0.5379(3) 0.3446(3) 0.0630(11) Uani 1 1 d . . . C16 C 0.0860(2) 0.6150(3) 0.3189(4) 0.0886(15) Uani 1 1 d . . . H16A H 0.0932 0.6510 0.3715 0.106 Uiso 1 1 calc R . . H16B H 0.0440 0.5990 0.2980 0.106 Uiso 1 1 calc R . . H16C H 0.0959 0.6443 0.2705 0.106 Uiso 1 1 calc R . . C17 C 0.14018(17) 0.3438(3) 0.5701(3) 0.0623(10) Uani 1 1 d . . . H17A H 0.1382 0.3498 0.6316 0.075 Uiso 1 1 calc R . . H17B H 0.1611 0.3912 0.5553 0.075 Uiso 1 1 calc R . . H17C H 0.1616 0.2932 0.5657 0.075 Uiso 1 1 calc R . . C18 C 0.07705(15) 0.3398(2) 0.5037(3) 0.0469(8) Uani 1 1 d . . . C19 C 0.05728(14) 0.3024(2) 0.4200(2) 0.0439(8) Uani 1 1 d . . . C20 C -0.00667(15) 0.3141(2) 0.3774(3) 0.0513(9) Uani 1 1 d . . . H20 H -0.0277 0.2915 0.3204 0.062 Uiso 1 1 calc R . . C21 C -0.03364(16) 0.3610(2) 0.4278(3) 0.0568(10) Uani 1 1 d . . . C22 C -0.09906(19) 0.3880(3) 0.4048(4) 0.0791(13) Uani 1 1 d . . . H22A H -0.1125 0.3809 0.4578 0.095 Uiso 1 1 calc R . . H22B H -0.1236 0.3543 0.3551 0.095 Uiso 1 1 calc R . . H22C H -0.1027 0.4460 0.3868 0.095 Uiso 1 1 calc R . . C23 C -0.10530(16) 0.1419(3) 0.4235(3) 0.0620(10) Uani 1 1 d . . . H23A H -0.1169 0.1856 0.3783 0.074 Uiso 1 1 calc R . . H23B H -0.0875 0.1663 0.4832 0.074 Uiso 1 1 calc R . . H23C H -0.1404 0.1099 0.4233 0.074 Uiso 1 1 calc R . . C24 C -0.05998(16) 0.0852(3) 0.4012(3) 0.0502(9) Uani 1 1 d . . . C25 C -0.07073(16) -0.0004(2) 0.3940(3) 0.0530(9) Uani 1 1 d . . . H25 H -0.1075 -0.0184 0.3999 0.064 Uiso 1 1 calc R . . C26 C -0.03254(17) -0.0627(2) 0.3788(3) 0.0508(9) Uani 1 1 d . . . C27 C -0.05111(19) -0.1532(3) 0.3765(3) 0.0698(12) Uani 1 1 d . . . H27A H -0.0446 -0.1804 0.3243 0.084 Uiso 1 1 calc R . . H27B H -0.0932 -0.1566 0.3720 0.084 Uiso 1 1 calc R . . H27C H -0.0273 -0.1806 0.4319 0.084 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.03414(8) 0.05088(9) 0.04299(9) -0.00214(6) 0.01622(6) -0.00777(5) S1 0.0421(5) 0.0611(5) 0.0607(6) 0.0000(4) 0.0261(4) -0.0112(4) S2 0.0639(6) 0.0619(5) 0.0786(8) -0.0073(5) 0.0303(6) -0.0230(5) S3 0.0533(5) 0.0635(6) 0.0630(6) -0.0124(5) 0.0202(5) 0.0023(4) F1 0.133(3) 0.0700(16) 0.143(3) 0.0203(17) 0.090(2) 0.0182(16) F2 0.131(3) 0.0766(17) 0.098(2) -0.0268(16) 0.025(2) 0.0151(17) F3 0.0660(17) 0.0881(18) 0.162(3) 0.015(2) 0.0139(19) 0.0163(15) O1 0.0366(12) 0.0588(14) 0.0563(15) -0.0025(12) 0.0217(11) -0.0042(11) O2 0.0455(14) 0.0495(13) 0.0618(17) -0.0017(11) 0.0206(12) -0.0119(10) N1 0.0361(14) 0.0533(16) 0.0412(16) -0.0074(13) 0.0160(13) -0.0052(12) C1 0.044(2) 0.057(2) 0.048(2) -0.0071(16) 0.0180(17) -0.0090(15) C2 0.045(2) 0.061(2) 0.049(2) -0.0083(17) 0.0153(17) -0.0036(16) C3 0.043(2) 0.072(2) 0.061(3) -0.011(2) 0.0225(19) 0.0025(18) C4 0.0399(19) 0.069(2) 0.055(2) -0.0091(19) 0.0230(17) -0.0100(17) C5 0.0391(18) 0.059(2) 0.043(2) -0.0048(16) 0.0152(16) -0.0063(15) C6 0.0386(17) 0.0548(19) 0.049(2) 0.0008(16) 0.0189(16) -0.0096(15) C7 0.0338(16) 0.0531(18) 0.0397(19) 0.0007(15) 0.0111(14) -0.0068(14) C8 0.0323(16) 0.0553(19) 0.0420(19) 0.0004(15) 0.0114(15) -0.0077(14) C9 0.0373(17) 0.0580(19) 0.046(2) 0.0042(16) 0.0133(15) -0.0064(15) C10 0.054(2) 0.064(2) 0.075(3) -0.005(2) 0.026(2) -0.0003(18) C11 0.044(2) 0.083(3) 0.067(3) -0.002(2) 0.009(2) -0.017(2) C12 0.047(2) 0.066(2) 0.049(2) 0.0014(17) 0.0200(18) -0.0159(16) C13 0.0444(19) 0.0546(19) 0.046(2) 0.0015(16) 0.0167(16) -0.0123(16) C14 0.048(2) 0.063(2) 0.068(3) 0.0050(19) 0.022(2) -0.0116(17) C15 0.062(2) 0.058(2) 0.077(3) 0.002(2) 0.032(2) -0.0100(19) C16 0.087(3) 0.065(3) 0.126(5) 0.011(3) 0.050(3) 0.000(2) C17 0.049(2) 0.076(3) 0.056(2) -0.001(2) 0.0087(19) 0.0002(19) C18 0.0404(18) 0.0491(18) 0.052(2) 0.0026(16) 0.0155(16) -0.0036(14) C19 0.0394(17) 0.0463(17) 0.048(2) 0.0014(16) 0.0159(15) -0.0079(14) C20 0.0356(17) 0.062(2) 0.056(2) -0.0029(18) 0.0143(17) -0.0074(15) C21 0.0420(19) 0.064(2) 0.065(3) -0.0040(19) 0.0172(19) -0.0020(16) C22 0.048(2) 0.094(3) 0.095(4) -0.011(3) 0.022(2) 0.010(2) C23 0.0394(19) 0.085(3) 0.065(3) 0.006(2) 0.0204(19) -0.0009(18) C24 0.0341(18) 0.079(3) 0.0367(19) 0.0043(17) 0.0091(15) -0.0045(17) C25 0.0360(18) 0.070(2) 0.053(2) 0.0089(19) 0.0143(16) -0.0141(17) C26 0.042(2) 0.061(2) 0.044(2) 0.0043(16) 0.0050(16) -0.0161(16) C27 0.057(2) 0.068(2) 0.077(3) 0.006(2) 0.009(2) -0.023(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 O1 1.999(2) . ? Pt1 O2 2.064(2) . ? Pt1 N1 2.006(3) . ? Pt1 C7 1.985(3) . ? S1 C6 1.721(3) . ? S1 C9 1.719(4) . ? S2 C12 1.721(4) . ? S2 C15 1.730(4) . ? S3 C18 1.722(4) . ? S3 C21 1.723(4) . ? F1 C10 1.329(5) . ? F2 C10 1.333(5) . ? F3 C10 1.309(5) . ? O1 C24 1.281(4) . ? O2 C26 1.272(5) . ? N1 C1 1.336(4) . ? N1 C5 1.363(4) . ? C1 H1 0.9300 . ? C1 C2 1.383(5) . ? C2 C3 1.391(6) . ? C2 C10 1.477(6) . ? C3 H3 0.9300 . ? C3 C4 1.364(6) . ? C4 H4 0.9300 . ? C4 C5 1.398(5) . ? C5 C6 1.424(5) . ? C6 C7 1.401(5) . ? C7 C8 1.430(5) . ? C8 C9 1.390(5) . ? C8 C19 1.482(5) . ? C9 C13 1.481(5) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C11 C12 1.498(6) . ? C12 C13 1.368(5) . ? C13 C14 1.432(5) . ? C14 H14 0.9300 . ? C14 C15 1.358(5) . ? C15 C16 1.499(6) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C17 C18 1.504(5) . ? C18 C19 1.356(5) . ? C19 C20 1.437(5) . ? C20 H20 0.9300 . ? C20 C21 1.356(5) . ? C21 C22 1.511(5) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C23 C24 1.503(5) . ? C24 C25 1.384(5) . ? C25 H25 0.9300 . ? C25 C26 1.397(5) . ? C26 C27 1.502(5) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F1 C10 F2 105.9(4) . . ? F1 C10 C2 112.7(3) . . ? F2 C10 C2 113.1(4) . . ? F3 C10 F1 106.1(4) . . ? F3 C10 F2 104.4(4) . . ? F3 C10 C2 113.8(3) . . ? O1 Pt1 O2 92.43(10) . . ? O1 Pt1 N1 177.43(10) . . ? O1 C24 C23 113.2(3) . . ? O1 C24 C25 127.6(4) . . ? O2 C26 C25 125.1(3) . . ? O2 C26 C27 115.4(4) . . ? N1 Pt1 O2 89.92(11) . . ? N1 C1 H1 119.1 . . ? N1 C1 C2 121.9(3) . . ? N1 C5 C4 120.2(3) . . ? N1 C5 C6 111.9(3) . . ? C1 N1 Pt1 124.5(2) . . ? C1 N1 C5 119.8(3) . . ? C1 C2 C3 118.7(4) . . ? C1 C2 C10 120.2(4) . . ? C2 C1 H1 119.1 . . ? C2 C3 H3 120.2 . . ? C3 C2 C10 121.2(4) . . ? C3 C4 H4 120.2 . . ? C3 C4 C5 119.6(4) . . ? C4 C3 C2 119.7(4) . . ? C4 C3 H3 120.2 . . ? C4 C5 C6 127.7(3) . . ? C5 N1 Pt1 115.7(2) . . ? C5 C4 H4 120.2 . . ? C5 C6 S1 126.2(3) . . ? C6 C7 Pt1 110.9(2) . . ? C6 C7 C8 109.6(3) . . ? C7 Pt1 O1 95.99(12) . . ? C7 Pt1 O2 171.43(12) . . ? C7 Pt1 N1 81.69(12) . . ? C7 C6 S1 114.0(3) . . ? C7 C6 C5 118.9(3) . . ? C7 C8 C19 126.4(3) . . ? C8 C7 Pt1 139.4(3) . . ? C8 C9 S1 112.6(3) . . ? C8 C9 C13 127.9(3) . . ? C9 S1 C6 90.66(17) . . ? C9 C8 C7 113.1(3) . . ? C9 C8 C19 120.3(3) . . ? C11 C12 S2 119.2(3) . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C12 S2 C15 93.27(19) . . ? C12 C11 H11A 109.5 . . ? C12 C11 H11B 109.5 . . ? C12 C11 H11C 109.5 . . ? C12 C13 C9 125.1(3) . . ? C12 C13 C14 112.5(3) . . ? C13 C9 S1 119.4(3) . . ? C13 C12 S2 110.4(3) . . ? C13 C12 C11 130.3(4) . . ? C13 C14 H14 123.0 . . ? C14 C13 C9 122.4(3) . . ? C14 C15 S2 109.7(3) . . ? C14 C15 C16 128.0(4) . . ? C15 C14 C13 114.0(4) . . ? C15 C14 H14 123.0 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? C16 C15 S2 122.3(3) . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C17 C18 S3 119.5(3) . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C18 S3 C21 92.72(18) . . ? C18 C17 H17A 109.5 . . ? C18 C17 H17B 109.5 . . ? C18 C17 H17C 109.5 . . ? C18 C19 C8 122.8(3) . . ? C18 C19 C20 111.8(3) . . ? C19 C18 S3 111.4(3) . . ? C19 C18 C17 129.1(3) . . ? C19 C20 H20 123.0 . . ? C20 C19 C8 125.3(3) . . ? C20 C21 S3 110.0(3) . . ? C20 C21 C22 129.1(4) . . ? C21 C20 C19 114.1(3) . . ? C21 C20 H20 123.0 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? C22 C21 S3 120.9(3) . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C24 O1 Pt1 123.5(2) . . ? C24 C23 H23A 109.5 . . ? C24 C23 H23B 109.5 . . ? C24 C23 H23C 109.5 . . ? C24 C25 H25 116.4 . . ? C24 C25 C26 127.2(3) . . ? C25 C24 C23 119.2(3) . . ? C25 C26 C27 119.5(4) . . ? C26 O2 Pt1 124.0(2) . . ? C26 C25 H25 116.4 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ?