############################################################################## # # # This CIF contains the data in a paper accepted for publication in # # Acta Crystallographica Section E. It conforms to the requirements of # # Notes for Authors for Acta Crystallographica Section E, and has been # # peer reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. # # # # Software is freely available for graphical display of the structure(s) # # in this CIF. For information consult the CIF software page # # http://www.iucr.org/resources/cif/software. # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_I _audit_creation_method SHELXL-2014 _journal_date_recd_electronic 2015-09-07 _journal_date_accepted 2015-09-18 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2015 _journal_volume 71 _journal_issue 10 _journal_page_first 1259 _journal_page_last 1261 _journal_paper_category GM _journal_paper_doi 10.1107/S2056989015017478 _journal_coeditor_code WM5214 _publ_contact_author_name 'Tomoaki Sugaya' _publ_contact_author_address ; Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Okubo, Shinjuku-ku, Tokyo 169-8555, Japan ; _publ_contact_author_email 'tom-s@aoni.waseda.jp' _publ_contact_author_fax '+81-3-5286-3241' _publ_contact_author_phone '+81-3-5286-3241' _publ_section_title ;\ Crystal structure of [5-bromo-2-(pyridin-2-yl-\kN)phenyl-\kC^1^](pentane-2,4-\ dionato-\k^2^O,O')platinum(II) ; _publ_section_title_footnote . loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Fukuda, Keito' . ; Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Okubo, Shinjuku-ku, Tokyo 169-8555, Japan ; 'Sugaya, Tomoaki' . ; Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Okubo, Shinjuku-ku, Tokyo 169-8555, Japan ; 'Ishihara, Koji' . ; Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Okubo, Shinjuku-ku, Tokyo 169-8555, Japan ; _publ_section_synopsis ; In the title complex, [Pt(C~11~H~7~BrN)(C~5~H~7~O~2~)], two crystallographically non-equivalent dimers stacked by \p--\p interactions are arranged antiparallel to each other. ; _chemical_name_systematic ;\ [5-Bromo-2-(pyridin-2-yl-\kN)phenyl-\kC^1^](pentane-2,4-\ dionato-\k^2^O,O')platinum(II) ; _chemical_name_common ? _chemical_formula_moiety 'C16 H14 Br N O2 Pt' _chemical_formula_sum 'C16 H14 Br N O2 Pt' _chemical_formula_iupac '[Pt (C11 H7 Br N) (C5 H7 O2)]' _chemical_formula_weight 527.28 _chemical_melting_point ? _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'C 2/c' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.557(2) _cell_length_b 17.876(2) _cell_length_c 19.832(2) _cell_angle_alpha 90 _cell_angle_beta 91.3970(10) _cell_angle_gamma 90 _cell_volume 6222.4(13) _cell_formula_units_Z 16 _cell_measurement_reflns_used 9927 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 27.27 _cell_measurement_temperature 200(2) _exptl_crystal_description lath _exptl_crystal_colour yellow _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 2.251 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 3936 _exptl_absorpt_coefficient_mu 11.591 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2014) ; _shelx_estimated_absorpt_T_min 0.229 _shelx_estimated_absorpt_T_max 0.801 _exptl_absorpt_correction_T_min 0.48 _exptl_absorpt_correction_T_max 0.80 _exptl_special_details ; ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'Bruker TXS fine-focus rotating anode' _diffrn_radiation_monochromator 'Bruker Helios multilayer confocal mirror' _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_reflns_number 35025 _diffrn_reflns_av_R_equivalents 0.0379 _diffrn_reflns_theta_min 1.626 _diffrn_reflns_theta_max 27.481 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _refine_special_details ? _reflns_number_total 7103 _reflns_number_gt 6001 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_gt 0.0273 _refine_ls_wR_factor_gt 0.0658 _refine_ls_wR_factor_ref 0.0697 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _refine_ls_number_reflns 7103 _refine_ls_number_parameters 383 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+16.0306P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 3.662 _refine_diff_density_min -1.195 _refine_ls_extinction_method none _refine_ls_extinction_coef . 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' 'Br' 'Br' -0.2901 2.4595 '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' _computing_data_collection ; APEX2 (Bruker, 2014) ; _computing_cell_refinement ; SAINT (Bruker, 2014) ; _computing_data_reduction ; SAINT (Bruker, 2014) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) and MERCURY (Macrae et al., 2008) ; _computing_publication_material ; SHELXL2014 (Sheldrick, 2015) ; loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br Br1 0.63794(4) 0.11449(4) 0.24876(3) 0.06869(19) Uani d 1 . . Br Br2 0.13287(5) 0.08166(4) 0.25166(3) 0.06997(19) Uani d 1 . . C C1 0.6968(3) 0.1984(3) 0.6440(3) 0.0478(12) Uani d 1 . . H H1 0.7459 0.1928 0.6646 0.057 Uiso calc 1 . . C C2 0.6367(4) 0.2211(3) 0.6835(3) 0.0614(16) Uani d 1 . . H H2 0.6441 0.2304 0.7304 0.074 Uiso calc 1 . . C C3 0.5655(4) 0.2296(3) 0.6522(3) 0.0626(17) Uani d 1 . . H H3 0.5231 0.2449 0.6777 0.075 Uiso calc 1 . . C C4 0.5565(3) 0.2159(3) 0.5846(3) 0.0484(13) Uani d 1 . . H H4 0.5080 0.2221 0.5632 0.058 Uiso calc 1 . . C C5 0.6187(3) 0.1929(2) 0.5470(3) 0.0368(10) Uani d 1 . . C C6 0.6190(3) 0.1739(2) 0.4758(3) 0.0355(10) Uani d 1 . . C C7 0.5543(3) 0.1762(3) 0.4328(3) 0.0467(12) Uani d 1 . . H H7 0.5065 0.1904 0.4502 0.056 Uiso calc 1 . . C C8 0.5596(3) 0.1583(3) 0.3660(3) 0.0493(14) Uani d 1 . . H H8 0.5160 0.1593 0.3367 0.059 Uiso calc 1 . . C C9 0.6299(3) 0.1388(3) 0.3424(3) 0.0455(12) Uani d 1 . . C C10 0.6949(3) 0.1351(3) 0.3833(2) 0.0392(11) Uani d 1 . . H H10 0.7421 0.1207 0.3649 0.047 Uiso calc 1 . . C C11 0.6905(3) 0.1526(2) 0.4509(2) 0.0342(10) Uani d 1 . . C C12 0.9693(4) 0.1381(4) 0.6572(3) 0.0652(17) Uani d 1 . . H H12A 0.9552 0.1822 0.6835 0.098 Uiso calc 1 . . H H12B 1.0234 0.1410 0.6463 0.098 Uiso calc 1 . . H H12C 0.9602 0.0928 0.6837 0.098 Uiso calc 1 . . C C13 0.9223(3) 0.1355(3) 0.5936(3) 0.0445(12) Uani d 1 . . C C14 0.9569(3) 0.1148(3) 0.5327(3) 0.0475(13) Uani d 1 . . H H14 1.0104 0.1067 0.5349 0.057 Uiso calc 1 . . C C15 0.9213(3) 0.1051(3) 0.4705(3) 0.0395(11) Uani d 1 . . C C16 0.9671(3) 0.0762(3) 0.4126(3) 0.0514(14) Uani d 1 . . H H16A 0.9435 0.0305 0.3947 0.077 Uiso calc 1 . . H H16B 1.0192 0.0653 0.4286 0.077 Uiso calc 1 . . H H16C 0.9684 0.1142 0.3770 0.077 Uiso calc 1 . . C C17 0.1737(3) 0.2277(3) 0.6336(3) 0.0477(13) Uani d 1 . . H H17 0.1651 0.2790 0.6435 0.057 Uiso calc 1 . . C C18 0.1893(3) 0.1793(4) 0.6855(3) 0.0591(15) Uani d 1 . . H H18 0.1913 0.1967 0.7308 0.071 Uiso calc 1 . . C C19 0.2023(3) 0.1049(4) 0.6714(3) 0.0629(17) Uani d 1 . . H H19 0.2133 0.0706 0.7069 0.075 Uiso calc 1 . . C C20 0.1990(3) 0.0805(3) 0.6053(3) 0.0511(13) Uani d 1 . . H H20 0.2077 0.0293 0.5951 0.061 Uiso calc 1 . . C C21 0.1831(3) 0.1312(3) 0.5538(3) 0.0411(11) Uani d 1 . . C C22 0.1765(2) 0.1157(3) 0.4814(3) 0.0377(11) Uani d 1 . . C C23 0.1874(3) 0.0452(3) 0.4521(3) 0.0452(12) Uani d 1 . . H H23 0.2023 0.0040 0.4796 0.054 Uiso calc 1 . . C C24 0.1767(3) 0.0357(3) 0.3844(3) 0.0482(13) Uani d 1 . . H H24 0.1836 -0.0121 0.3645 0.058 Uiso calc 1 . . C C25 0.1556(3) 0.0967(3) 0.3451(3) 0.0444(12) Uani d 1 . . C C26 0.1472(3) 0.1677(3) 0.3722(3) 0.0410(11) Uani d 1 . . H H26 0.1346 0.2089 0.3438 0.049 Uiso calc 1 . . C C27 0.1574(3) 0.1782(3) 0.4412(3) 0.0360(10) Uani d 1 . . C C28 0.1093(4) 0.4917(3) 0.5815(3) 0.0568(15) Uani d 1 . . H H28A 0.0791 0.4731 0.6189 0.085 Uiso calc 1 . . H H28B 0.0838 0.5352 0.5611 0.085 Uiso calc 1 . . H H28C 0.1600 0.5062 0.5985 0.085 Uiso calc 1 . . C C29 0.1167(3) 0.4308(3) 0.5292(3) 0.0435(12) Uani d 1 . . C C30 0.1027(3) 0.4486(3) 0.4614(3) 0.0490(13) Uani d 1 . . H H30 0.0888 0.4990 0.4520 0.059 Uiso calc 1 . . C C31 0.1067(3) 0.4011(3) 0.4063(3) 0.0433(12) Uani d 1 . . C C32 0.0874(4) 0.4303(3) 0.3369(3) 0.0617(16) Uani d 1 . . H H32A 0.1263 0.4141 0.3055 0.093 Uiso calc 1 . . H H32B 0.0855 0.4851 0.3379 0.093 Uiso calc 1 . . H H32C 0.0376 0.4108 0.3219 0.093 Uiso calc 1 . . N N1 0.6882(2) 0.1843(2) 0.5787(2) 0.0349(8) Uani d 1 . . N N2 0.1701(2) 0.2051(2) 0.5697(2) 0.0368(9) Uani d 1 . . O O1 0.85200(19) 0.15218(18) 0.59970(18) 0.0418(8) Uani d 1 . . O O2 0.85083(18) 0.11665(19) 0.45482(17) 0.0402(8) Uani d 1 . . O O3 0.13515(19) 0.36673(18) 0.55181(18) 0.0410(8) Uani d 1 . . O O4 0.1237(2) 0.33092(18) 0.40711(17) 0.0400(8) Uani d 1 . . Pt Pt1 0.77288(2) 0.15171(2) 0.52011(2) 0.03211(6) Uani d 1 . . Pt Pt2 0.14668(2) 0.27243(2) 0.49142(2) 0.03308(6) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br1 0.0827(5) 0.0827(5) 0.0401(3) -0.0135(4) -0.0115(3) 0.0119(3) Br2 0.0957(5) 0.0599(4) 0.0547(4) -0.0007(3) 0.0093(3) -0.0143(3) C1 0.052(3) 0.043(3) 0.047(3) 0.001(2) 0.000(2) -0.003(2) C2 0.071(4) 0.056(4) 0.057(4) 0.003(3) 0.008(3) -0.005(3) C3 0.064(4) 0.052(4) 0.073(4) 0.006(3) 0.027(3) -0.001(3) C4 0.036(3) 0.039(3) 0.070(4) 0.006(2) 0.009(3) 0.006(3) C5 0.032(2) 0.023(2) 0.056(3) -0.0007(18) 0.001(2) 0.009(2) C6 0.027(2) 0.026(2) 0.053(3) -0.0041(18) -0.004(2) 0.009(2) C7 0.031(3) 0.049(3) 0.060(3) 0.000(2) -0.004(2) 0.008(3) C8 0.038(3) 0.045(3) 0.063(4) -0.007(2) -0.019(3) 0.017(3) C9 0.050(3) 0.046(3) 0.040(3) -0.008(2) -0.007(2) 0.009(2) C10 0.037(3) 0.035(2) 0.046(3) -0.004(2) -0.001(2) 0.009(2) C11 0.033(2) 0.024(2) 0.045(3) -0.0028(18) -0.002(2) 0.0079(19) C12 0.048(4) 0.079(5) 0.068(4) -0.001(3) -0.020(3) 0.008(3) C13 0.036(3) 0.043(3) 0.054(3) -0.008(2) -0.011(2) 0.014(2) C14 0.028(2) 0.046(3) 0.068(4) 0.003(2) -0.006(2) 0.013(3) C15 0.027(2) 0.040(3) 0.051(3) 0.001(2) 0.001(2) 0.013(2) C16 0.035(3) 0.052(3) 0.067(4) 0.004(2) 0.006(2) 0.014(3) C17 0.041(3) 0.051(3) 0.051(3) -0.001(2) 0.000(2) 0.002(2) C18 0.057(4) 0.071(4) 0.049(3) -0.007(3) -0.009(3) 0.013(3) C19 0.053(4) 0.074(4) 0.061(4) -0.006(3) -0.011(3) 0.025(3) C20 0.043(3) 0.045(3) 0.065(4) -0.001(2) -0.006(3) 0.016(3) C21 0.027(2) 0.036(3) 0.060(3) -0.0026(19) 0.000(2) 0.010(2) C22 0.022(2) 0.028(2) 0.064(3) -0.0004(17) 0.005(2) 0.009(2) C23 0.035(3) 0.031(3) 0.070(4) 0.002(2) 0.007(2) 0.005(2) C24 0.046(3) 0.029(3) 0.069(4) 0.000(2) 0.010(3) -0.005(2) C25 0.042(3) 0.039(3) 0.053(3) -0.003(2) 0.014(2) -0.006(2) C26 0.037(3) 0.032(2) 0.054(3) -0.001(2) 0.008(2) 0.003(2) C27 0.028(2) 0.028(2) 0.052(3) -0.0004(18) 0.005(2) 0.005(2) C28 0.062(4) 0.042(3) 0.067(4) 0.003(3) 0.004(3) -0.010(3) C29 0.033(3) 0.031(2) 0.067(3) -0.004(2) 0.008(2) 0.001(2) C30 0.049(3) 0.032(3) 0.066(4) 0.003(2) 0.007(3) 0.006(2) C31 0.045(3) 0.027(2) 0.058(3) -0.002(2) 0.008(2) 0.009(2) C32 0.085(5) 0.037(3) 0.063(4) 0.007(3) 0.004(3) 0.011(3) N1 0.033(2) 0.0284(19) 0.043(2) 0.0001(16) 0.0005(17) 0.0037(16) N2 0.0235(19) 0.037(2) 0.050(2) -0.0018(16) 0.0014(16) 0.0063(18) O1 0.0344(19) 0.043(2) 0.048(2) -0.0013(14) -0.0061(15) 0.0071(15) O2 0.0295(17) 0.0403(19) 0.051(2) 0.0019(14) 0.0007(14) 0.0059(15) O3 0.0366(18) 0.0320(17) 0.055(2) -0.0009(14) 0.0031(15) -0.0027(15) O4 0.045(2) 0.0295(17) 0.0461(19) 0.0016(14) 0.0055(15) 0.0068(14) Pt1 0.02610(9) 0.02845(10) 0.04157(11) -0.00042(6) -0.00348(7) 0.00636(7) Pt2 0.02732(10) 0.02679(9) 0.04527(11) -0.00091(6) 0.00418(7) 0.00340(7) _geom_special_details ; Distance SDEV 3.4016 (0.0055) C22 - O3_$6 3.4056 (0.0070) C4 - C15_$5 3.6879 (0.0005) Pt1 - Pt1_$5 3.7230 (0.0005) Pt2 - Pt2_$6 $5 1.5 - x, 0.5 - y, 1 - z $6 0.5 - x, 0.5 - y, 1 - z Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) 17.0464 (0.0086) x + 3.5524 (0.0343) y - 3.1157 (0.0389) z = 1.9362 (0.0174) * -0.0159 (0.0032) C22 * 0.0106 (0.0035) C23 * 0.0050 (0.0037) C24 * -0.0152 (0.0036) C25 * 0.0096 (0.0034) C26 * 0.0059 (0.0032) C27 Rms deviation of fitted atoms = 0.0112 17.1816 (0.0082) x + 3.3837 (0.0389) y - 2.0681 (0.0436) z = 2.4419 (0.0278) Angle to previous plane (with approximate e.s.d.) = 3.118 (0.129) * -0.0040 (0.0032) N2 * 0.0023 (0.0037) C17 * 0.0000 (0.0041) C18 * -0.0004 (0.0041) C19 * -0.0014 (0.0038) C20 * 0.0036 (0.0033) C21 Rms deviation of fitted atoms = 0.0025 3.5018 (0.0341) x + 17.1159 (0.0108) y - 4.2313 (0.0388) z = 3.1261 (0.0262) Angle to previous plane (with approximate e.s.d.) = 66.846 (0.177) * 0.0047 (0.0032) C6 * -0.0001 (0.0036) C7 * -0.0055 (0.0037) C8 * 0.0064 (0.0036) C9 * -0.0015 (0.0033) C10 * -0.0040 (0.0031) C11 Rms deviation of fitted atoms = 0.0043 3.8621 (0.0359) x + 17.0726 (0.0113) y - 4.0479 (0.0426) z = 3.4669 (0.0355) Angle to previous plane (with approximate e.s.d.) = 1.309 (0.166) * -0.0056 (0.0031) N1 * 0.0048 (0.0038) C1 * -0.0003 (0.0042) C2 * -0.0032 (0.0042) C3 * 0.0024 (0.0037) C4 * 0.0019 (0.0032) C5 Rms deviation of fitted atoms = 0.0035 17.0575 (0.0059) x + 3.8901 (0.0226) y - 2.3217 (0.0295) z = 2.4371 (0.0163) Angle to previous plane (with approximate e.s.d.) = 63.889 (0.149) * 0.0136 (0.0026) O3 * 0.0004 (0.0034) C29 * -0.0121 (0.0038) C30 * -0.0006 (0.0035) C31 * 0.0149 (0.0026) O4 * -0.0162 (0.0018) Pt2 Rms deviation of fitted atoms = 0.0117 17.1494 (0.0057) x + 3.4219 (0.0232) y - 2.3782 (0.0383) z = 2.2709 (0.0209) Angle to previous plane (with approximate e.s.d.) = 1.538 (0.086) * -0.0073 (0.0024) N2 * 0.0020 (0.0029) C21 * 0.0076 (0.0030) C22 * -0.0104 (0.0026) C27 * 0.0081 (0.0018) Pt2 Rms deviation of fitted atoms = 0.0076 3.7521 (0.0218) x + 17.0640 (0.0077) y - 4.2225 (0.0285) z = 3.2745 (0.0235) Angle to previous plane (with approximate e.s.d.) = 65.705 (0.111) * -0.0132 (0.0026) O1 * -0.0080 (0.0035) C13 * 0.0257 (0.0037) C14 * -0.0103 (0.0034) C15 * -0.0121 (0.0026) O2 * 0.0179 (0.0017) Pt1 Rms deviation of fitted atoms = 0.0157 3.7578 (0.0215) x + 17.0576 (0.0090) y - 4.2485 (0.0367) z = 3.2795 (0.0249) Angle to previous plane (with approximate e.s.d.) = 0.080 (0.123) * -0.0089 (0.0023) N1 * 0.0120 (0.0028) C5 * -0.0086 (0.0028) C6 * 0.0027 (0.0024) C11 * 0.0028 (0.0017) Pt1 Rms deviation of fitted atoms = 0.0079 ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C9 C10 . 1.385(7) ? C6 C11 . 1.414(7) ? C10 C11 . 1.380(7) ? C12 C13 . 1.492(8) ? C13 C14 . 1.413(8) ? C14 C15 . 1.382(7) ? C15 C16 . 1.508(7) ? C17 C18 . 1.368(8) ? C18 C19 . 1.378(9) ? C1 C2 . 1.390(8) ? C19 C20 . 1.381(9) ? C20 C21 . 1.389(7) ? C21 C22 . 1.463(7) ? C22 C23 . 1.402(7) ? C23 C24 . 1.362(8) ? Br2 C25 . 1.905(5) ? C24 C25 . 1.386(8) ? C25 C26 . 1.388(7) ? C22 C27 . 1.407(6) ? C26 C27 . 1.388(7) ? C28 C29 . 1.511(7) ? C2 C3 . 1.392(9) ? C29 C30 . 1.397(8) ? C30 C31 . 1.387(8) ? C31 C32 . 1.504(8) ? C3 C4 . 1.367(9) ? C4 C5 . 1.400(7) ? C5 C6 . 1.452(7) ? C6 C7 . 1.404(7) ? C7 C8 . 1.369(8) ? Br1 C9 . 1.915(5) ? C8 C9 . 1.376(8) ? C1 H1 . 0.9500 ? C10 H10 . 0.9500 ? C12 H12A . 0.9800 ? C12 H12B . 0.9800 ? C12 H12C . 0.9800 ? C14 H14 . 0.9500 ? C16 H16A . 0.9800 ? C16 H16B . 0.9800 ? C16 H16C . 0.9800 ? C17 H17 . 0.9500 ? C18 H18 . 0.9500 ? C19 H19 . 0.9500 ? C2 H2 . 0.9500 ? C20 H20 . 0.9500 ? C23 H23 . 0.9500 ? C24 H24 . 0.9500 ? C26 H26 . 0.9500 ? C28 H28A . 0.9800 ? C28 H28B . 0.9800 ? C28 H28C . 0.9800 ? C3 H3 . 0.9500 ? C30 H30 . 0.9500 ? C32 H32A . 0.9800 ? C32 H32B . 0.9800 ? C32 H32C . 0.9800 ? C4 H4 . 0.9500 ? C7 H7 . 0.9500 ? C8 H8 . 0.9500 ? C1 N1 . 1.325(6) ? C5 N1 . 1.367(6) ? C17 N2 . 1.331(7) ? C21 N2 . 1.378(6) ? C13 O1 . 1.279(6) ? C15 O2 . 1.284(5) ? C29 O3 . 1.270(6) ? C31 O4 . 1.290(6) ? C11 Pt1 . 1.970(5) ? N1 Pt1 . 1.995(4) ? O1 Pt1 . 2.077(3) y O2 Pt1 . 2.007(3) y C27 Pt2 . 1.969(5) ? N2 Pt2 . 1.999(4) ? O3 Pt2 . 2.081(3) y O4 Pt2 . 2.005(3) y loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 C1 C2 . . 122.5(5) ? N1 C1 H1 . . 118.8 ? C2 C1 H1 . . 118.8 ? C1 C2 C3 . . 117.8(6) ? C1 C2 H2 . . 121.1 ? C3 C2 H2 . . 121.1 ? C4 C3 C2 . . 119.9(6) ? C4 C3 H3 . . 120.0 ? C2 C3 H3 . . 120.0 ? C3 C4 C5 . . 120.2(5) ? C3 C4 H4 . . 119.9 ? C5 C4 H4 . . 119.9 ? N1 C5 C4 . . 119.1(5) ? N1 C5 C6 . . 113.4(4) ? C4 C5 C6 . . 127.5(5) ? C7 C6 C11 . . 120.6(5) ? C7 C6 C5 . . 124.2(5) ? C11 C6 C5 . . 115.2(4) ? C8 C7 C6 . . 120.5(5) ? C8 C7 H7 . . 119.8 ? C6 C7 H7 . . 119.8 ? C7 C8 C9 . . 118.2(5) ? C7 C8 H8 . . 120.9 ? C9 C8 H8 . . 120.9 ? C8 C9 C10 . . 123.1(5) ? C8 C9 Br1 . . 118.4(4) ? C10 C9 Br1 . . 118.5(4) ? C11 C10 C9 . . 119.6(5) ? C11 C10 H10 . . 120.2 ? C9 C10 H10 . . 120.2 ? C10 C11 C6 . . 118.1(4) ? C10 C11 Pt1 . . 128.2(4) ? C6 C11 Pt1 . . 113.7(4) ? C13 C12 H12A . . 109.5 ? C13 C12 H12B . . 109.5 ? H12A C12 H12B . . 109.5 ? C13 C12 H12C . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 109.5 ? O1 C13 C14 . . 125.3(5) ? O1 C13 C12 . . 115.3(5) ? C14 C13 C12 . . 119.4(5) ? C15 C14 C13 . . 126.9(5) ? C15 C14 H14 . . 116.5 ? C13 C14 H14 . . 116.5 ? O2 C15 C14 . . 127.5(5) ? O2 C15 C16 . . 113.6(5) ? C14 C15 C16 . . 119.0(4) ? C15 C16 H16A . . 109.5 ? C15 C16 H16B . . 109.5 ? H16A C16 H16B . . 109.5 ? C15 C16 H16C . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? N2 C17 C18 . . 121.9(6) ? N2 C17 H17 . . 119.1 ? C18 C17 H17 . . 119.1 ? C17 C18 C19 . . 119.3(6) ? C17 C18 H18 . . 120.3 ? C19 C18 H18 . . 120.3 ? C18 C19 C20 . . 119.6(5) ? C18 C19 H19 . . 120.2 ? C20 C19 H19 . . 120.2 ? C19 C20 C21 . . 119.7(6) ? C19 C20 H20 . . 120.1 ? C21 C20 H20 . . 120.1 ? N2 C21 C20 . . 119.2(5) ? N2 C21 C22 . . 113.4(4) ? C20 C21 C22 . . 127.4(5) ? C23 C22 C27 . . 120.8(5) ? C23 C22 C21 . . 124.6(4) ? C27 C22 C21 . . 114.6(4) ? C24 C23 C22 . . 120.3(5) ? C24 C23 H23 . . 119.9 ? C22 C23 H23 . . 119.9 ? C23 C24 C25 . . 119.0(5) ? C23 C24 H24 . . 120.5 ? C25 C24 H24 . . 120.5 ? C24 C25 C26 . . 122.0(5) ? C24 C25 Br2 . . 118.9(4) ? C26 C25 Br2 . . 119.0(4) ? C27 C26 C25 . . 119.5(5) ? C27 C26 H26 . . 120.2 ? C25 C26 H26 . . 120.2 ? C26 C27 C22 . . 118.3(5) ? C26 C27 Pt2 . . 127.0(4) ? C22 C27 Pt2 . . 114.7(4) ? C29 C28 H28A . . 109.5 ? C29 C28 H28B . . 109.5 ? H28A C28 H28B . . 109.5 ? C29 C28 H28C . . 109.5 ? H28A C28 H28C . . 109.5 ? H28B C28 H28C . . 109.5 ? O3 C29 C30 . . 125.6(5) ? O3 C29 C28 . . 115.7(5) ? C30 C29 C28 . . 118.7(5) ? C31 C30 C29 . . 127.4(5) ? C31 C30 H30 . . 116.3 ? C29 C30 H30 . . 116.3 ? O4 C31 C30 . . 127.0(5) ? O4 C31 C32 . . 113.3(5) ? C30 C31 C32 . . 119.7(5) ? C31 C32 H32A . . 109.5 ? C31 C32 H32B . . 109.5 ? H32A C32 H32B . . 109.5 ? C31 C32 H32C . . 109.5 ? H32A C32 H32C . . 109.5 ? H32B C32 H32C . . 109.5 ? C1 N1 C5 . . 120.5(4) ? C1 N1 Pt1 . . 123.8(3) ? C5 N1 Pt1 . . 115.7(3) ? C17 N2 C21 . . 120.4(4) ? C17 N2 Pt2 . . 124.1(4) ? C21 N2 Pt2 . . 115.6(3) ? C13 O1 Pt1 . . 123.8(3) ? C15 O2 Pt1 . . 124.2(3) ? C29 O3 Pt2 . . 123.8(4) ? C31 O4 Pt2 . . 124.0(3) ? C11 Pt1 N1 . . 81.89(18) ? C11 Pt1 O2 . . 93.04(17) ? N1 Pt1 O2 . . 174.80(15) ? C11 Pt1 O1 . . 174.72(17) ? N1 Pt1 O1 . . 92.90(15) ? O2 Pt1 O1 . . 92.15(14) ? C27 Pt2 N2 . . 81.73(18) ? C27 Pt2 O4 . . 92.57(17) ? N2 Pt2 O4 . . 174.29(15) ? C27 Pt2 O3 . . 175.20(17) ? N2 Pt2 O3 . . 93.57(16) ? O4 Pt2 O3 . . 92.12(13) ? 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 N1 C1 C2 C3 . . . . -0.6(9) ? C1 C2 C3 C4 . . . . -0.2(9) ? C2 C3 C4 C5 . . . . 0.4(9) ? C3 C4 C5 N1 . . . . 0.1(7) ? C3 C4 C5 C6 . . . . 178.0(5) ? N1 C5 C6 C7 . . . . 178.2(4) ? C4 C5 C6 C7 . . . . 0.2(8) ? N1 C5 C6 C11 . . . . -2.2(6) ? C4 C5 C6 C11 . . . . 179.8(4) ? C11 C6 C7 C8 . . . . -0.4(7) ? C5 C6 C7 C8 . . . . 179.2(5) ? C6 C7 C8 C9 . . . . -0.6(8) ? C7 C8 C9 C10 . . . . 1.2(8) ? C7 C8 C9 Br1 . . . . -179.5(4) ? C8 C9 C10 C11 . . . . -0.9(8) ? Br1 C9 C10 C11 . . . . 179.8(3) ? C9 C10 C11 C6 . . . . -0.1(7) ? C9 C10 C11 Pt1 . . . . 179.7(4) ? C7 C6 C11 C10 . . . . 0.7(7) ? C5 C6 C11 C10 . . . . -178.9(4) ? C7 C6 C11 Pt1 . . . . -179.1(4) ? C5 C6 C11 Pt1 . . . . 1.3(5) ? O1 C13 C14 C15 . . . . -3.6(9) ? C12 C13 C14 C15 . . . . 175.8(5) ? C13 C14 C15 O2 . . . . 3.9(9) ? C13 C14 C15 C16 . . . . -174.6(5) ? N2 C17 C18 C19 . . . . 0.4(9) ? C17 C18 C19 C20 . . . . -0.1(9) ? C18 C19 C20 C21 . . . . 0.3(8) ? C19 C20 C21 N2 . . . . -0.6(8) ? C19 C20 C21 C22 . . . . -179.2(5) ? N2 C21 C22 C23 . . . . 179.7(4) ? C20 C21 C22 C23 . . . . -1.7(8) ? N2 C21 C22 C27 . . . . -0.6(6) ? C20 C21 C22 C27 . . . . 178.0(5) ? C27 C22 C23 C24 . . . . -2.6(7) ? C21 C22 C23 C24 . . . . 177.1(5) ? C22 C23 C24 C25 . . . . 0.6(8) ? C23 C24 C25 C26 . . . . 1.9(8) ? C23 C24 C25 Br2 . . . . -175.1(4) ? C24 C25 C26 C27 . . . . -2.4(8) ? Br2 C25 C26 C27 . . . . 174.6(4) ? C25 C26 C27 C22 . . . . 0.3(7) ? C25 C26 C27 Pt2 . . . . -178.7(4) ? C23 C22 C27 C26 . . . . 2.1(7) ? C21 C22 C27 C26 . . . . -177.6(4) ? C23 C22 C27 Pt2 . . . . -178.8(3) ? C21 C22 C27 Pt2 . . . . 1.5(5) ? O3 C29 C30 C31 . . . . -0.6(9) ? C28 C29 C30 C31 . . . . 179.8(5) ? C29 C30 C31 O4 . . . . 0.5(9) ? C29 C30 C31 C32 . . . . 178.3(5) ? C2 C1 N1 C5 . . . . 1.2(8) ? C2 C1 N1 Pt1 . . . . 179.9(4) ? C4 C5 N1 C1 . . . . -0.9(7) ? C6 C5 N1 C1 . . . . -179.1(4) ? C4 C5 N1 Pt1 . . . . -179.7(3) ? C6 C5 N1 Pt1 . . . . 2.1(5) ? C18 C17 N2 C21 . . . . -0.8(8) ? C18 C17 N2 Pt2 . . . . 179.5(4) ? C20 C21 N2 C17 . . . . 0.9(7) ? C22 C21 N2 C17 . . . . 179.7(4) ? C20 C21 N2 Pt2 . . . . -179.4(4) ? C22 C21 N2 Pt2 . . . . -0.6(5) ? C14 C13 O1 Pt1 . . . . 0.3(7) ? C12 C13 O1 Pt1 . . . . -179.0(4) ? C14 C15 O2 Pt1 . . . . -0.7(7) ? C16 C15 O2 Pt1 . . . . 177.9(3) ? C30 C29 O3 Pt2 . . . . -1.2(7) ? C28 C29 O3 Pt2 . . . . 178.4(3) ? C30 C31 O4 Pt2 . . . . 1.5(7) ? C32 C31 O4 Pt2 . . . . -176.5(4) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C1 H1 O1 . 0.95 2.40 2.999(7) 120.6 y C4 H4 O4 7_556 0.95 2.58 3.281(6) 130.9 y C17 H17 O3 . 0.95 2.45 3.034(6) 119.8 y C17 H17 Br1 8_456 0.95 2.87 3.693(6) 145.0 y _shelx_hkl_file ; -2 0 0 408.43 14.90 -2 0 0 414.13 14.93 2 0 0 318.11 14.89 2 0 0 332.07 14.89 -4 0 0 474.03 18.17 -4 0 0 458.23 18.15 4 0 0 404.62 18.16 4 0 0 458.88 18.21 6 0 0 99.77 4.44 6 0 0 111.74 4.43 -6 0 0 109.08 4.46 -6 0 0 109.04 4.40 -8 0 0 120.20 5.00 8 0 0 123.60 4.96 8 0 0 113.11 4.98 -8 0 0 122.24 4.91 -10 0 0 165.33 7.22 10 0 0 182.71 7.16 -10 0 0 176.59 7.11 10 0 0 170.88 7.20 12 0 0 20.72 1.02 -12 0 0 20.33 1.09 -12 0 0 20.37 0.95 12 0 0 20.05 1.07 14 0 0 101.66 4.34 -14 0 0 101.32 4.36 14 0 0 100.22 4.27 -16 0 0 20.53 1.19 16 0 0 20.95 1.17 18 0 0 0.12 0.35 -18 0 0 0.08 0.34 20 0 0 0.30 0.42 -20 0 0 0.10 0.40 -22 0 0 14.12 1.12 22 0 0 17.96 1.14 -1 -1 0 0.42 0.06 1 -1 0 0.38 0.04 1 -1 0 0.36 0.04 -1 1 0 0.36 0.06 1 1 0 0.38 0.05 -1 1 0 0.44 0.05 3 -1 0 10.54 0.49 -3 -1 0 9.65 0.51 -3 -1 0 10.58 0.44 3 -1 0 10.52 0.46 -3 1 0 11.08 0.50 3 1 0 10.37 0.49 -3 1 0 9.46 0.50 5 -1 0 162.27 6.14 -5 -1 0 142.09 6.10 5 -1 0 149.92 6.17 -5 -1 0 151.08 6.18 5 1 0 141.71 6.14 -5 1 0 159.03 6.15 -5 1 0 151.53 6.17 5 1 0 147.18 6.17 -7 -1 0 41.45 1.83 7 -1 0 41.83 1.80 7 -1 0 43.22 1.83 -7 -1 0 38.99 1.72 7 1 0 36.34 1.80 7 1 0 40.74 1.78 -7 1 0 42.77 1.83 -7 1 0 44.91 1.78 -9 -1 0 4.63 0.45 9 -1 0 5.42 0.43 9 -1 0 4.96 0.40 -9 -1 0 5.05 0.32 -9 1 0 5.34 0.37 -9 1 0 5.41 0.46 9 1 0 4.81 0.43 9 1 0 4.45 0.38 -11 -1 0 11.69 0.57 11 -1 0 10.46 0.63 -11 -1 0 11.36 0.71 11 -1 0 11.75 0.69 -11 1 0 11.36 0.73 11 1 0 11.11 0.71 11 1 0 10.19 0.64 -11 1 0 10.94 0.60 13 -1 0 15.68 0.83 -13 -1 0 15.62 0.93 13 -1 0 15.37 0.90 13 1 0 15.39 0.85 -13 1 0 14.00 0.91 13 1 0 14.95 0.90 15 -1 0 13.74 0.86 -15 -1 0 14.18 0.90 15 -1 0 14.67 0.80 15 1 0 14.45 0.83 -15 1 0 14.68 0.93 15 1 0 12.18 0.87 17 -1 0 4.37 0.52 -17 -1 0 3.04 0.51 -17 1 0 3.87 0.54 17 1 0 3.61 0.55 19 -1 0 3.03 0.50 -19 -1 0 0.79 0.45 -19 1 0 1.58 0.48 19 1 0 3.67 0.56 -21 -1 0 -0.09 0.43 21 -1 0 0.17 0.39 21 1 0 0.68 0.44 -21 1 0 -0.27 0.41 0 2 0 349.88 14.17 2 -2 0 61.68 2.59 -2 -2 0 60.60 2.61 2 -2 0 63.28 2.59 -2 -2 0 63.71 2.60 -2 2 0 65.47 2.60 2 2 0 63.92 2.58 -2 2 0 65.82 2.63 4 -2 0 26.27 1.14 -4 -2 0 24.03 1.17 4 -2 0 26.80 1.12 4 2 0 28.01 1.17 4 2 0 27.19 1.09 -4 2 0 27.03 1.17 4 2 0 26.50 1.15 -4 2 0 26.89 1.17 6 -2 0 49.56 2.06 6 -2 0 48.66 2.10 -6 -2 0 46.95 2.13 6 2 0 49.54 2.10 -6 2 0 49.69 2.12 -6 2 0 49.95 2.11 6 2 0 51.84 2.13 -8 -2 0 9.13 0.48 8 -2 0 10.85 0.56 8 -2 0 10.81 0.61 -8 -2 0 10.26 0.63 -8 2 0 10.79 0.62 8 2 0 10.47 0.61 -8 2 0 11.08 0.58 8 2 0 10.15 0.58 10 -2 0 95.30 3.69 -10 -2 0 92.47 3.71 -10 -2 0 74.60 3.53 10 -2 0 84.69 3.63 -10 2 0 90.39 3.62 10 2 0 83.69 3.64 10 2 0 79.26 3.67 -10 2 0 91.31 3.69 -12 -2 0 0.67 0.29 12 -2 0 0.30 0.24 12 -2 0 0.27 0.22 -12 2 0 0.29 0.20 -12 2 0 0.24 0.28 12 2 0 0.52 0.28 12 2 0 0.57 0.24 -14 -2 0 44.36 2.12 14 -2 0 44.83 2.08 14 -2 0 45.09 2.01 14 2 0 43.30 2.11 -14 2 0 44.87 2.11 14 2 0 46.69 2.06 16 -2 0 13.22 0.83 -16 -2 0 13.78 0.89 -16 2 0 11.80 0.85 16 2 0 11.87 0.89 16 2 0 12.59 0.80 -18 -2 0 1.22 0.45 18 -2 0 1.03 0.40 -18 2 0 0.53 0.39 18 2 0 1.30 0.44 -20 -2 0 4.40 0.63 20 -2 0 5.12 0.61 -20 2 0 3.58 0.59 20 2 0 4.81 0.67 22 -2 0 2.20 0.54 -22 -2 0 2.29 0.59 -22 2 0 2.55 0.60 22 2 0 1.54 0.54 -1 -3 0 16.29 0.75 -1 -3 0 16.98 0.72 1 -3 0 16.21 0.75 -1 3 0 16.57 0.76 -1 3 0 16.71 0.70 1 3 0 17.70 0.75 1 3 0 17.40 0.74 -1 3 0 17.42 0.74 -3 -3 0 4.37 0.32 3 -3 0 4.80 0.27 -3 -3 0 4.95 0.31 3 -3 0 4.97 0.27 -3 3 0 5.41 0.31 3 3 0 5.01 0.26 -3 3 0 4.44 0.33 3 3 0 4.67 0.31 -5 -3 0 76.72 3.37 5 -3 0 79.47 3.31 5 -3 0 77.33 3.32 5 3 0 83.84 3.36 -5 3 0 79.62 3.35 5 3 0 82.88 3.35 -5 3 0 81.45 3.36 5 3 0 83.09 3.27 7 -3 0 163.69 6.76 7 -3 0 161.27 6.79 -7 -3 0 161.39 6.84 7 3 0 161.81 6.82 7 3 0 177.57 6.71 -7 3 0 164.87 6.82 7 3 0 168.88 6.84 -7 3 0 168.10 6.83 9 -3 0 58.79 2.58 9 -3 0 60.16 2.52 -9 -3 0 61.53 2.63 9 3 0 61.55 2.45 -9 3 0 59.97 2.57 9 3 0 53.31 2.56 -9 3 0 62.39 2.61 -11 -3 0 10.22 0.68 11 -3 0 9.97 0.62 11 -3 0 10.77 0.67 11 3 0 10.14 0.65 -11 3 0 10.14 0.62 11 3 0 8.81 0.67 -11 3 0 11.07 0.68 13 -3 0 37.85 1.78 -13 -3 0 39.80 1.87 13 -3 0 41.39 1.85 13 3 0 39.49 1.82 -13 3 0 40.27 1.85 13 3 0 35.33 1.86 -13 3 0 38.88 1.77 15 -3 0 62.12 2.75 -15 -3 0 61.27 2.81 15 -3 0 61.16 2.68 -15 3 0 59.67 2.77 15 3 0 63.63 2.75 15 3 0 59.75 2.81 17 -3 0 15.86 0.99 -17 -3 0 15.78 1.05 17 3 0 16.66 1.04 -17 3 0 15.24 1.03 19 -3 0 1.75 0.44 -19 -3 0 2.16 0.51 -19 3 0 2.04 0.48 19 3 0 1.79 0.52 -21 -3 0 1.34 0.48 21 -3 0 1.05 0.43 -21 3 0 1.99 0.52 21 3 0 1.25 0.55 0 -4 0 289.79 11.58 0 -4 0 288.82 11.62 0 4 0 286.10 11.63 0 4 0 283.72 11.61 -2 -4 0 65.71 2.69 2 -4 0 66.56 2.71 -2 -4 0 62.00 2.71 -2 4 0 66.00 2.67 2 4 0 65.05 2.70 2 4 0 66.38 2.72 -2 4 0 67.28 2.71 -4 -4 0 60.60 2.56 4 -4 0 61.26 2.53 -4 -4 0 62.76 2.55 4 -4 0 58.72 2.53 -4 4 0 60.54 2.59 4 4 0 60.64 2.56 -4 4 0 61.70 2.54 4 4 0 62.02 2.51 6 -4 0 58.09 2.49 6 -4 0 59.81 2.48 -6 -4 0 57.82 2.55 6 4 0 61.00 2.54 6 4 0 60.85 2.53 -6 4 0 58.40 2.55 6 4 0 60.63 2.44 -6 4 0 59.93 2.53 8 -4 0 7.50 0.43 -8 -4 0 7.33 0.55 8 -4 0 7.72 0.47 8 4 0 8.07 0.37 8 4 0 7.86 0.52 -8 4 0 7.57 0.52 -8 4 0 7.54 0.52 8 4 0 8.15 0.54 10 -4 0 9.39 0.59 -10 -4 0 8.77 0.61 10 -4 0 8.75 0.50 10 4 0 7.90 0.57 10 4 0 8.96 0.61 -10 4 0 8.73 0.58 -10 4 0 9.03 0.59 -12 -4 0 13.39 0.82 12 -4 0 13.58 0.79 12 -4 0 13.04 0.73 12 4 0 11.80 0.77 12 4 0 11.13 0.79 -12 4 0 13.92 0.82 -12 4 0 12.72 0.77 14 -4 0 0.69 0.30 -14 -4 0 1.05 0.35 14 -4 0 0.55 0.28 14 4 0 0.33 0.33 -14 4 0 0.50 0.27 -14 4 0 1.06 0.34 14 4 0 0.62 0.31 16 -4 0 0.16 0.29 -16 -4 0 0.19 0.34 16 4 0 -0.09 0.33 -16 4 0 -0.13 0.30 16 4 0 0.16 0.32 -18 -4 0 14.86 1.00 18 -4 0 13.92 0.94 -18 4 0 13.52 0.99 18 4 0 14.88 1.06 20 -4 0 30.77 1.63 -20 -4 0 29.72 1.71 -20 4 0 31.89 1.70 20 4 0 33.27 1.78 -22 4 0 6.01 0.74 22 4 0 6.02 0.78 1 -5 0 112.25 4.66 -1 -5 0 114.60 4.60 -1 -5 0 112.99 4.67 1 5 0 116.75 4.67 -1 5 0 111.67 4.66 1 5 0 112.53 4.66 -1 5 0 114.62 4.69 3 -5 0 36.15 1.54 3 -5 0 34.96 1.54 -3 -5 0 36.96 1.53 -3 -5 0 36.10 1.55 3 5 0 35.86 1.53 -3 5 0 36.72 1.59 -3 5 0 36.70 1.51 3 5 0 34.52 1.55 5 -5 0 1.49 0.18 -5 -5 0 1.91 0.21 5 -5 0 1.68 0.18 -5 -5 0 1.78 0.22 -5 5 0 1.89 0.20 5 5 0 1.39 0.20 -5 5 0 1.89 0.25 5 5 0 1.55 0.16 7 -5 0 21.72 0.99 -7 -5 0 21.62 1.02 -7 -5 0 22.09 1.05 7 -5 0 20.93 0.96 7 5 0 20.88 0.92 7 5 0 20.08 1.04 -7 5 0 22.15 1.03 -7 5 0 22.09 1.06 -9 -5 0 6.02 0.51 9 -5 0 6.41 0.39 9 -5 0 6.32 0.42 9 5 0 5.43 0.45 9 5 0 6.28 0.32 -9 5 0 6.69 0.51 9 5 0 6.43 0.49 -9 5 0 4.99 0.46 -11 -5 0 13.72 0.84 11 -5 0 15.10 0.74 11 -5 0 14.17 0.80 -11 5 0 13.81 0.82 -11 5 0 15.56 0.85 11 5 0 13.32 0.83 11 5 0 14.53 0.88 -13 -5 0 3.32 0.45 13 -5 0 3.43 0.45 13 -5 0 3.25 0.37 -13 5 0 3.52 0.44 -13 5 0 3.28 0.43 13 5 0 2.45 0.41 13 5 0 3.21 0.46 15 -5 0 4.35 0.52 -15 -5 0 4.95 0.57 15 5 0 4.16 0.58 15 5 0 4.71 0.54 -15 5 0 4.15 0.52 -17 -5 0 7.94 0.77 17 -5 0 9.19 0.70 -17 5 0 9.22 0.79 17 5 0 8.06 0.81 -19 -5 0 0.47 0.42 19 -5 0 0.21 0.37 -19 5 0 -0.64 0.37 19 5 0 0.78 0.44 -21 -5 0 2.90 0.61 21 -5 0 3.54 0.58 21 5 0 2.56 0.61 -21 5 0 2.46 0.56 0 6 0 1.43 0.20 -2 -6 0 63.73 2.57 2 -6 0 61.60 2.62 -2 6 0 62.31 2.61 2 6 0 63.06 2.63 2 6 0 61.35 2.63 -2 6 0 62.94 2.54 -2 6 0 62.23 2.66 -4 -6 0 260.08 10.65 4 -6 0 253.72 10.62 -4 -6 0 266.18 10.62 4 -6 0 262.05 10.62 4 6 0 266.65 10.61 4 6 0 259.67 10.65 -4 6 0 258.64 10.59 -4 6 0 266.03 10.69 6 -6 0 106.63 4.35 -6 -6 0 107.52 4.40 6 -6 0 104.32 4.35 -6 -6 0 101.92 4.39 -6 6 0 107.44 4.43 -6 6 0 105.42 4.36 6 6 0 104.46 4.40 6 6 0 105.93 4.32 8 -6 0 4.57 0.34 -8 -6 0 4.11 0.38 8 -6 0 4.98 0.36 -8 -6 0 4.99 0.44 -8 6 0 4.29 0.39 -8 6 0 4.65 0.43 8 6 0 4.46 0.41 8 6 0 4.19 0.28 10 -6 0 25.94 1.26 10 -6 0 27.60 1.22 -10 -6 0 26.93 1.35 -10 -6 0 25.19 1.31 -10 6 0 28.20 1.32 10 6 0 28.87 1.36 -10 6 0 26.68 1.34 12 -6 0 0.61 0.25 -12 -6 0 0.37 0.31 12 -6 0 0.60 0.20 -12 6 0 1.09 0.31 -12 6 0 0.46 0.25 12 6 0 0.03 0.26 14 -6 0 6.00 0.59 -14 -6 0 5.93 0.62 14 -6 0 6.32 0.51 -14 6 0 5.78 0.57 -14 6 0 5.45 0.56 14 6 0 4.93 0.60 16 -6 0 0.30 0.35 -16 -6 0 -0.15 0.33 16 6 0 -0.23 0.32 -16 6 0 -0.15 0.30 -18 -6 0 24.45 1.46 18 -6 0 25.60 1.41 18 6 0 25.08 1.53 -18 6 0 28.99 1.46 20 -6 0 23.20 1.34 -20 -6 0 23.33 1.41 20 6 0 23.36 1.50 -20 6 0 24.03 1.41 22 -6 0 4.62 0.66 1 -7 0 23.95 1.11 -1 -7 0 23.55 1.12 -1 -7 0 24.97 1.02 1 7 0 24.50 1.13 -1 7 0 23.72 1.10 -1 7 0 25.33 1.15 1 7 0 24.25 1.11 3 -7 0 52.30 2.23 -3 -7 0 54.37 2.19 3 7 0 51.11 2.23 -3 7 0 51.59 2.29 -3 7 0 51.57 2.15 -3 7 0 52.49 2.22 3 7 0 52.72 2.25 -5 -7 0 29.23 1.27 -5 -7 0 27.92 1.24 5 -7 0 27.02 1.23 5 -7 0 25.79 1.22 -5 7 0 28.54 1.32 5 7 0 26.45 1.26 -5 7 0 26.85 1.20 5 7 0 27.40 1.22 7 -7 0 8.31 0.49 7 -7 0 8.64 0.50 -7 -7 0 8.53 0.53 -7 -7 0 9.01 0.55 -7 7 0 8.88 0.51 -7 7 0 8.13 0.57 7 7 0 8.16 0.54 7 7 0 7.53 0.45 -9 -7 0 11.72 0.71 9 -7 0 10.11 0.61 -9 -7 0 9.95 0.68 9 -7 0 11.57 0.61 9 7 0 12.21 0.71 -9 7 0 11.44 0.74 -9 7 0 11.66 0.67 -11 -7 0 85.74 3.66 -11 -7 0 79.06 3.62 11 -7 0 86.08 3.54 11 -7 0 83.60 3.57 -11 7 0 84.85 3.61 -11 7 0 84.35 3.67 11 7 0 86.04 3.69 13 -7 0 106.26 4.56 -13 -7 0 109.63 4.71 -13 -7 0 106.65 4.67 13 -7 0 106.20 4.62 -13 7 0 114.30 4.70 -13 7 0 115.30 4.67 13 7 0 106.73 4.74 15 -7 0 13.33 0.93 -15 -7 0 17.27 1.00 -15 -7 0 14.04 0.95 -15 7 0 15.94 0.95 -15 7 0 13.58 0.93 15 7 0 14.79 1.01 17 -7 0 0.92 0.41 -17 -7 0 1.52 0.44 -17 -7 0 1.63 0.43 -17 7 0 1.87 0.44 17 7 0 0.78 0.47 -19 -7 0 0.20 0.41 19 -7 0 0.15 0.38 -19 7 0 -0.43 0.34 19 7 0 -0.68 0.39 21 -7 0 7.09 0.74 -21 -7 0 6.55 0.78 21 7 0 6.22 0.84 -21 7 0 7.16 0.78 0 -8 0 43.93 1.89 0 -8 0 49.30 2.03 0 8 0 46.03 2.01 0 8 0 47.76 2.05 -2 -8 0 10.14 0.47 -2 -8 0 9.79 0.58 2 -8 0 10.48 0.58 2 8 0 9.92 0.58 2 8 0 9.94 0.58 -2 8 0 9.66 0.60 -2 8 0 9.65 0.54 -4 -8 0 4.21 0.37 4 -8 0 4.39 0.32 -4 -8 0 4.24 0.30 4 -8 0 4.17 0.34 4 8 0 4.26 0.35 4 8 0 4.02 0.36 -4 8 0 4.75 0.44 -4 8 0 3.43 0.26 6 -8 0 4.64 0.37 6 -8 0 4.55 0.37 -6 -8 0 5.07 0.40 -6 -8 0 5.08 0.43 6 8 0 4.41 0.36 -6 8 0 4.62 0.34 -6 8 0 5.59 0.48 6 8 0 4.48 0.41 8 -8 0 6.99 0.45 -8 -8 0 5.21 0.49 8 -8 0 7.28 0.47 -8 -8 0 6.70 0.54 8 8 0 6.56 0.50 8 8 0 6.08 0.40 -8 8 0 6.74 0.58 -8 8 0 6.05 0.47 -10 -8 0 23.91 1.22 10 -8 0 23.10 1.11 -10 -8 0 24.08 1.22 10 -8 0 22.94 1.12 -10 8 0 22.99 1.15 -10 8 0 21.90 1.24 10 8 0 25.84 1.25 12 -8 0 0.22 0.20 -12 -8 0 0.21 0.27 -12 -8 0 0.23 0.31 12 -8 0 -0.29 0.22 12 8 0 0.01 0.27 -12 8 0 0.03 0.29 -12 8 0 -0.10 0.25 14 -8 0 16.18 0.87 -14 -8 0 15.71 1.02 14 -8 0 15.89 0.93 -14 -8 0 14.51 1.00 -14 8 0 15.98 0.98 14 8 0 15.59 1.03 -14 8 0 17.39 0.97 16 -8 0 5.76 0.63 -16 -8 0 4.82 0.62 -16 -8 0 4.90 0.60 -16 8 0 5.84 0.61 16 8 0 3.85 0.61 -16 8 0 4.39 0.59 -18 -8 0 0.74 0.46 18 -8 0 1.17 0.41 -18 8 0 0.96 0.43 18 8 0 0.44 0.48 20 -8 0 0.45 0.43 -20 -8 0 0.57 0.44 20 8 0 -0.15 0.50 -20 8 0 -0.16 0.39 -1 -9 0 45.63 2.00 -1 -9 0 47.18 1.86 1 -9 0 45.34 1.99 -1 9 0 43.25 1.97 -1 9 0 45.26 2.03 1 9 0 44.39 1.98 1 9 0 44.84 2.01 3 -9 0 155.11 6.31 -3 -9 0 156.54 6.22 -3 -9 0 150.61 6.32 -3 9 0 155.39 6.38 3 9 0 153.38 6.32 -3 9 0 150.57 6.29 3 9 0 153.70 6.33 -3 9 0 148.06 6.18 -5 -9 0 3.77 0.38 -5 -9 0 4.30 0.34 5 -9 0 3.86 0.35 5 -9 0 4.14 0.36 5 9 0 4.79 0.41 -5 9 0 3.79 0.43 -5 9 0 4.13 0.29 5 9 0 3.69 0.35 7 -9 0 34.37 1.52 -7 -9 0 33.77 1.55 7 -9 0 33.90 1.52 -7 -9 0 34.13 1.59 -7 9 0 32.97 1.49 -7 9 0 32.38 1.62 7 9 0 34.11 1.59 7 9 0 33.80 1.50 -9 -9 0 3.33 0.41 -9 -9 0 3.45 0.43 9 -9 0 3.34 0.36 9 -9 0 3.69 0.35 -9 9 0 3.44 0.45 9 9 0 3.87 0.44 -9 9 0 3.57 0.36 11 -9 0 115.56 4.85 11 -9 0 117.97 4.83 -11 -9 0 111.40 4.93 -11 -9 0 118.68 4.95 -11 9 0 109.78 4.96 11 9 0 116.99 4.98 -11 9 0 119.06 4.87 -13 -9 0 75.93 3.47 13 -9 0 80.84 3.38 13 -9 0 79.22 3.33 -13 -9 0 75.41 3.46 13 9 0 77.09 3.52 -13 9 0 73.08 3.47 -13 9 0 84.13 3.42 15 -9 0 -0.06 0.32 -15 -9 0 -0.04 0.32 -15 -9 0 0.14 0.35 -15 9 0 0.58 0.34 15 9 0 0.09 0.36 -15 9 0 0.24 0.36 -17 -9 0 9.51 0.85 -17 -9 0 7.91 0.79 17 -9 0 9.46 0.83 17 9 0 6.88 0.84 -19 -9 0 -0.31 0.38 19 -9 0 -0.28 0.40 19 9 0 -0.69 0.42 0 -10 0 53.60 2.30 0 10 0 51.66 2.27 0 10 0 51.24 2.32 -2 -10 0 60.87 2.73 2 -10 0 63.17 2.72 -2 -10 0 63.71 2.59 2 10 0 64.10 2.75 -2 10 0 61.52 2.70 -2 10 0 63.65 2.78 2 10 0 64.03 2.73 -4 -10 0 59.83 2.43 -4 -10 0 57.35 2.53 4 -10 0 57.87 2.51 4 10 0 59.27 2.54 -4 10 0 58.63 2.59 4 10 0 54.32 2.51 6 -10 0 24.99 1.18 6 -10 0 23.83 1.16 -6 -10 0 25.40 1.24 -6 -10 0 26.06 1.16 6 10 0 22.70 1.16 6 10 0 25.25 1.23 -6 10 0 23.62 1.28 -8 -10 0 5.34 0.51 8 -10 0 6.23 0.46 -8 -10 0 5.57 0.48 8 -10 0 5.05 0.44 8 10 0 6.21 0.55 -8 10 0 5.58 0.56 10 -10 0 1.56 0.27 -10 -10 0 1.13 0.34 -10 -10 0 1.40 0.34 10 -10 0 1.41 0.29 10 10 0 1.19 0.34 -10 10 0 1.16 0.39 12 -10 0 0.20 0.23 -12 -10 0 -0.16 0.31 -12 -10 0 -0.18 0.28 12 -10 0 0.23 0.26 -12 10 0 0.32 0.34 12 10 0 0.10 0.33 -14 -10 0 6.29 0.65 14 -10 0 5.97 0.56 -14 -10 0 5.68 0.65 -14 10 0 6.91 0.70 14 10 0 5.96 0.69 -16 -10 0 9.30 0.85 16 -10 0 9.14 0.75 -16 -10 0 8.83 0.84 -16 10 0 10.30 0.89 16 10 0 9.72 0.93 18 -10 0 7.45 0.77 -18 -10 0 6.49 0.73 18 10 0 5.18 0.78 -20 -10 0 5.71 0.73 20 10 0 4.53 0.83 1 -11 0 32.78 1.51 -1 -11 0 31.51 1.50 -1 11 0 32.36 1.49 1 11 0 31.45 1.53 1 11 0 31.67 1.50 -1 11 0 32.58 1.56 -3 -11 0 53.58 2.39 3 -11 0 57.57 2.39 -3 -11 0 54.35 2.25 3 11 0 51.30 2.37 3 11 0 55.03 2.40 -3 11 0 53.94 2.45 -3 11 0 51.40 2.35 -5 -11 0 17.01 0.93 -5 -11 0 18.32 0.84 5 -11 0 17.78 0.90 5 -11 0 16.35 0.88 5 11 0 17.50 0.95 5 11 0 16.68 0.90 -5 11 0 16.31 0.98 -7 -11 0 136.63 5.49 -7 -11 0 134.01 5.58 7 -11 0 133.68 5.51 7 -11 0 135.67 5.50 7 11 0 125.15 5.49 7 11 0 127.61 5.57 -7 11 0 132.38 5.63 -9 -11 0 29.25 1.41 -9 -11 0 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75.45 3.49 9 13 0 76.86 3.44 11 -13 0 8.99 0.65 -11 -13 0 10.13 0.85 11 -13 0 9.82 0.67 -11 13 0 9.10 0.85 11 13 0 8.56 0.79 13 -13 0 0.35 0.28 -13 -13 0 -0.34 0.37 13 -13 0 -0.06 0.27 -13 13 0 0.11 0.42 13 13 0 -0.06 0.37 -15 -13 0 12.10 0.91 15 -13 0 12.47 0.87 -15 -13 0 12.17 1.05 -15 13 0 12.99 1.09 15 13 0 14.23 1.05 -17 -13 0 22.06 1.35 -17 -13 0 19.41 1.35 -17 13 0 25.51 1.43 17 13 0 19.54 1.42 0 -14 0 48.67 2.22 0 14 0 47.06 2.26 0 14 0 48.57 2.20 -2 -14 0 18.27 1.04 2 -14 0 18.95 1.03 2 14 0 18.79 1.04 -2 14 0 18.92 1.02 -2 14 0 18.28 1.13 2 14 0 18.52 1.09 4 -14 0 3.60 0.44 -4 -14 0 2.80 0.42 -4 14 0 3.19 0.50 4 14 0 3.32 0.43 -4 14 0 3.23 0.39 4 14 0 2.55 0.43 -6 -14 0 3.13 0.45 6 -14 0 2.25 0.39 6 -14 0 3.18 0.39 6 14 0 2.64 0.42 -6 14 0 3.10 0.51 -8 -14 0 7.88 0.71 8 -14 0 8.35 0.63 8 -14 0 8.43 0.59 8 14 0 7.06 0.69 -8 14 0 9.02 0.81 10 -14 0 3.59 0.43 10 -14 0 3.74 0.45 -10 -14 0 3.44 0.55 -10 14 0 4.03 0.60 10 14 0 3.16 0.51 12 -14 0 0.71 0.32 12 -14 0 1.15 0.34 -12 -14 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0.52 4 -6 -24 1.31 0.44 -4 6 24 0.80 0.50 4 6 -24 1.85 0.57 2 -6 -24 9.12 0.81 -2 -6 24 7.74 0.87 -2 6 24 8.05 0.82 2 6 -24 7.83 0.84 0 -6 24 9.37 0.90 0 -6 -24 9.15 0.79 0 6 -24 9.11 0.89 0 6 24 8.52 0.88 2 -6 24 0.94 0.52 -2 6 -24 0.32 0.42 2 6 24 -0.02 0.44 4 -6 24 -0.41 0.43 -4 6 -24 -0.05 0.44 3 -7 -24 -0.10 0.40 -3 -7 24 0.97 0.51 1 -7 -24 3.44 0.56 -1 -7 24 4.62 0.69 1 7 -24 3.14 0.63 -1 7 24 5.20 0.69 -1 -7 -24 1.16 0.45 1 -7 24 0.98 0.53 1 7 24 0.88 0.49 -1 7 -24 1.64 0.53 -3 7 -24 2.18 0.56 2 -8 -24 0.33 0.39 0 -8 -24 0.72 0.42 0 -8 24 0.07 0.44 4 0 -25 0.64 0.43 -4 0 25 0.25 0.44 2 0 -25 0.32 0.42 -2 0 25 -0.05 0.47 0 0 -25 0.39 0.41 0 0 25 0.06 0.48 2 0 25 0.61 0.48 -2 0 -25 0.19 0.40 -4 0 -25 -0.20 0.38 -3 -1 25 8.08 0.88 3 -1 -25 8.04 0.81 -3 1 25 7.78 0.86 3 1 -25 7.52 0.81 -1 -1 25 6.34 0.80 1 -1 -25 8.88 0.79 1 1 -25 7.35 0.77 -1 1 25 6.57 0.81 -1 -1 -25 1.05 0.43 1 -1 25 1.06 0.50 1 1 25 1.32 0.53 -1 1 -25 0.14 0.37 -3 -1 -25 0.00 0.38 3 1 25 -0.34 0.40 -3 1 -25 -0.23 0.39 4 -2 -25 1.08 0.45 -4 2 25 1.17 0.53 2 -2 -25 -0.60 0.32 -2 -2 25 0.12 0.44 2 2 -25 -0.04 0.41 -2 2 25 -0.24 0.41 0 -2 -25 0.38 0.40 0 -2 25 0.48 0.47 0 2 -25 0.34 0.42 0 2 25 0.57 0.46 -2 -2 -25 0.43 0.40 -2 2 -25 1.16 0.43 2 2 25 0.15 0.44 -4 2 -25 0.18 0.38 -5 3 25 1.14 0.53 3 -3 -25 0.96 0.42 -3 3 25 0.99 0.51 3 3 -25 0.70 0.45 1 -3 -25 -0.06 0.38 -1 -3 25 0.67 0.46 -1 3 25 0.93 0.46 1 3 -25 -0.13 0.37 -1 -3 -25 2.26 0.49 1 3 25 1.02 0.49 -1 3 -25 1.08 0.45 3 3 25 5.37 0.72 -3 3 -25 4.18 0.64 -4 4 25 0.34 0.45 2 -4 -25 0.22 0.41 -2 4 25 0.33 0.45 0 -4 -25 1.44 0.45 0 4 -25 1.22 0.49 0 4 25 0.73 0.49 -2 -4 -25 0.31 0.40 -2 4 -25 -0.07 0.39 2 4 25 0.36 0.48 1 -5 -25 -0.30 0.38 -1 5 25 -0.67 0.39 -1 -5 -25 5.58 0.65 1 5 25 5.63 0.77 -1 5 -25 5.55 0.72 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 59903 _shelx_res_file ; TITL fuji_sugaya_PtppyBracac_300 in C2/c CELL 0.71073 17.5569 17.8765 19.8316 90.000 91.397 90.000 ZERR 16.00 0.0021 0.0022 0.0024 0.000 0.001 0.000 LATT 7 SYMM -x, y, -z+1/2 SFAC C H N O Br Pt UNIT 256 224 16 32 16 16 L.S. 16 ACTA BOND $H FMAP 2 PLAN 5 SIZE 0.020 0.060 0.180 HTAB CONF rtab sdev Pt2 Pt2_$6 rtab sdev Pt1 Pt1_$5 eqiv $6 -x+1.5, -y+2.5, -z+1 eqiv $5 -x+1.5, -y+1.5, -z+1 EQIV $4 -x+1/2, -y+1/2, -z+1 EQIV $3 -x+1, y, -z+1/2 EQIV $2 x-1/2, -y+1/2, z+1/2 EQIV $1 x-1/2, y+1/2, z HTAB C32 Br1_$1 HTAB C26 O4 HTAB C17 O3 HTAB C17 Br1_$2 HTAB C16 Br2_$3 HTAB C10 O2 HTAB C4 O4_$4 HTAB C1 O1 HTAB C32 Br1_$1 HTAB C28 Br1_$2 HTAB C26 O4 HTAB C17 O3 HTAB C17 Br1_$2 HTAB C16 Br2_$3 HTAB C10 O2 HTAB C4 O4_$4 HTAB C1 O1 HTAB C32 Br1_$1 HTAB C28 Br1_$2 HTAB C26 O4 HTAB C17 Br1_$2 HTAB C17 O3 HTAB C16 Br2_$3 HTAB C10 O2 HTAB C1 O1 HTAB C4 O4_$4 HTAB C1 O1 HTAB C4 O4_$4 HTAB C10 O2 HTAB C16 Br2_$3 HTAB C17 Br1_$2 HTAB C17 O3 HTAB C26 O4 HTAB C28 Br1_$2 HTAB C32 Br1_$1 HTAB C1 O1 HTAB C4 O4_$4 HTAB C10 O2 HTAB C17 Br1_$2 HTAB C17 O3 HTAB C26 O4 HTAB C28 Br1_$2 HTAB C32 Br1_$1 HTAB C1 O1 HTAB C4 O4_$4 HTAB C10 O2 HTAB C17 Br1_$2 HTAB C17 O3 HTAB C26 O4 HTAB C28 Br1_$2 HTAB C32 Br1_$1 HTAB C1 O1 HTAB C4 O4_$4 HTAB C10 O2 HTAB C16 Br2_$3 HTAB C17 Br1_$2 HTAB C17 O3 HTAB C26 O4 HTAB C28 Br1_$2 HTAB C32 Br1_$1 TEMP -73.000 WGHT 0.036800 16.030602 FVAR 0.02201 BR1 5 0.637939 0.114488 0.248755 11.00000 0.08266 0.08269 = 0.04010 0.01191 -0.01155 -0.01350 BR2 5 0.132873 0.081662 0.251657 11.00000 0.09573 0.05991 = 0.05465 -0.01430 0.00930 -0.00066 C1 1 0.696821 0.198405 0.643992 11.00000 0.05246 0.04331 = 0.04750 -0.00321 -0.00031 0.00120 AFIX 43 H1 2 0.745916 0.192848 0.664588 11.00000 -1.20000 AFIX 0 C2 1 0.636734 0.221069 0.683514 11.00000 0.07089 0.05639 = 0.05730 -0.00462 0.00785 0.00337 AFIX 43 H2 2 0.644064 0.230435 0.730377 11.00000 -1.20000 AFIX 0 C3 1 0.565460 0.229591 0.652168 11.00000 0.06395 0.05226 = 0.07294 -0.00054 0.02739 0.00555 AFIX 43 H3 2 0.523089 0.244880 0.677685 11.00000 -1.20000 AFIX 0 C4 1 0.556521 0.215933 0.584642 11.00000 0.03625 0.03930 = 0.06996 0.00629 0.00887 0.00593 AFIX 43 H4 2 0.507950 0.222089 0.563196 11.00000 -1.20000 AFIX 0 C5 1 0.618736 0.192890 0.546954 11.00000 0.03179 0.02299 = 0.05563 0.00918 0.00094 -0.00073 C6 1 0.618964 0.173905 0.475782 11.00000 0.02692 0.02616 = 0.05304 0.00858 -0.00430 -0.00406 C7 1 0.554286 0.176237 0.432819 11.00000 0.03138 0.04878 = 0.05957 0.00846 -0.00402 -0.00035 AFIX 43 H7 2 0.506459 0.190365 0.450249 11.00000 -1.20000 AFIX 0 C8 1 0.559601 0.158312 0.366003 11.00000 0.03846 0.04542 = 0.06301 0.01662 -0.01862 -0.00708 AFIX 43 H8 2 0.515953 0.159326 0.336747 11.00000 -1.20000 AFIX 0 C9 1 0.629883 0.138788 0.342379 11.00000 0.05017 0.04598 = 0.04011 0.00935 -0.00679 -0.00797 C10 1 0.694851 0.135145 0.383270 11.00000 0.03746 0.03460 = 0.04558 0.00869 -0.00090 -0.00359 AFIX 43 H10 2 0.742114 0.120721 0.364900 11.00000 -1.20000 AFIX 0 C11 1 0.690543 0.152587 0.450851 11.00000 0.03320 0.02375 = 0.04546 0.00794 -0.00182 -0.00281 C12 1 0.969306 0.138116 0.657243 11.00000 0.04778 0.07887 = 0.06777 0.00781 -0.01969 -0.00055 AFIX 137 H12A 2 0.955189 0.182204 0.683517 11.00000 -1.50000 H12B 2 1.023367 0.141041 0.646334 11.00000 -1.50000 H12C 2 0.960225 0.092819 0.683695 11.00000 -1.50000 AFIX 0 C13 1 0.922312 0.135505 0.593565 11.00000 0.03585 0.04334 = 0.05372 0.01374 -0.01051 -0.00779 C14 1 0.956925 0.114816 0.532735 11.00000 0.02778 0.04630 = 0.06793 0.01295 -0.00586 0.00329 AFIX 43 H14 2 1.010404 0.106697 0.534889 11.00000 -1.20000 AFIX 0 C15 1 0.921272 0.105136 0.470452 11.00000 0.02710 0.04019 = 0.05123 0.01250 0.00069 0.00126 C16 1 0.967084 0.076241 0.412643 11.00000 0.03466 0.05233 = 0.06739 0.01395 0.00570 0.00419 AFIX 137 H16A 2 0.943480 0.030476 0.394705 11.00000 -1.50000 H16B 2 1.019152 0.065278 0.428624 11.00000 -1.50000 H16C 2 0.968399 0.114184 0.377024 11.00000 -1.50000 AFIX 0 C17 1 0.173669 0.227729 0.633588 11.00000 0.04117 0.05071 = 0.05114 0.00191 -0.00036 -0.00084 AFIX 43 H17 2 0.165123 0.279005 0.643458 11.00000 -1.20000 AFIX 0 C18 1 0.189330 0.179258 0.685486 11.00000 0.05671 0.07056 = 0.04944 0.01326 -0.00907 -0.00728 AFIX 43 H18 2 0.191273 0.196673 0.730754 11.00000 -1.20000 AFIX 0 C19 1 0.202259 0.104897 0.671402 11.00000 0.05295 0.07433 = 0.06076 0.02545 -0.01071 -0.00629 AFIX 43 H19 2 0.213312 0.070629 0.706923 11.00000 -1.20000 AFIX 0 C20 1 0.199039 0.080537 0.605314 11.00000 0.04275 0.04501 = 0.06514 0.01619 -0.00583 -0.00103 AFIX 43 H20 2 0.207657 0.029345 0.595149 11.00000 -1.20000 AFIX 0 C21 1 0.183143 0.131216 0.553751 11.00000 0.02723 0.03600 = 0.06012 0.00998 -0.00010 -0.00258 C22 1 0.176535 0.115697 0.481414 11.00000 0.02153 0.02773 = 0.06404 0.00936 0.00474 -0.00040 C23 1 0.187425 0.045225 0.452134 11.00000 0.03545 0.03087 = 0.06964 0.00506 0.00699 0.00233 AFIX 43 H23 2 0.202338 0.003979 0.479626 11.00000 -1.20000 AFIX 0 C24 1 0.176707 0.035685 0.384445 11.00000 0.04613 0.02950 = 0.06937 -0.00546 0.01001 -0.00029 AFIX 43 H24 2 0.183581 -0.012075 0.364486 11.00000 -1.20000 AFIX 0 C25 1 0.155625 0.096672 0.345103 11.00000 0.04249 0.03878 = 0.05251 -0.00552 0.01447 -0.00262 C26 1 0.147240 0.167701 0.372250 11.00000 0.03733 0.03189 = 0.05420 0.00276 0.00782 -0.00107 AFIX 43 H26 2 0.134603 0.208856 0.343810 11.00000 -1.20000 AFIX 0 C27 1 0.157449 0.178160 0.441237 11.00000 0.02760 0.02825 = 0.05219 0.00465 0.00462 -0.00038 C28 1 0.109251 0.491702 0.581514 11.00000 0.06207 0.04164 = 0.06690 -0.00979 0.00413 0.00316 AFIX 137 H28A 2 0.079100 0.473137 0.618939 11.00000 -1.50000 H28B 2 0.083819 0.535220 0.561053 11.00000 -1.50000 H28C 2 0.160022 0.506218 0.598473 11.00000 -1.50000 AFIX 0 C29 1 0.116672 0.430845 0.529206 11.00000 0.03274 0.03134 = 0.06659 0.00123 0.00788 -0.00359 C30 1 0.102663 0.448606 0.461438 11.00000 0.04922 0.03172 = 0.06620 0.00630 0.00681 0.00310 AFIX 43 H30 2 0.088806 0.498973 0.452026 11.00000 -1.20000 AFIX 0 C31 1 0.106663 0.401145 0.406335 11.00000 0.04526 0.02658 = 0.05845 0.00914 0.00755 -0.00216 C32 1 0.087356 0.430315 0.336857 11.00000 0.08464 0.03721 = 0.06340 0.01112 0.00365 0.00738 AFIX 137 H32A 2 0.126348 0.414080 0.305497 11.00000 -1.50000 H32B 2 0.085533 0.485093 0.337926 11.00000 -1.50000 H32C 2 0.037609 0.410778 0.321881 11.00000 -1.50000 AFIX 0 N1 3 0.688201 0.184258 0.578664 11.00000 0.03332 0.02841 = 0.04281 0.00373 0.00051 0.00010 N2 3 0.170070 0.205061 0.569652 11.00000 0.02352 0.03677 = 0.05015 0.00633 0.00139 -0.00177 O1 4 0.852002 0.152176 0.599703 11.00000 0.03440 0.04311 = 0.04762 0.00710 -0.00611 -0.00129 O2 4 0.850835 0.116646 0.454819 11.00000 0.02953 0.04032 = 0.05075 0.00594 0.00073 0.00189 O3 4 0.135148 0.366725 0.551814 11.00000 0.03656 0.03197 = 0.05458 -0.00274 0.00307 -0.00092 O4 4 0.123691 0.330924 0.407113 11.00000 0.04450 0.02948 = 0.04610 0.00681 0.00548 0.00160 PT1 6 0.772882 0.151707 0.520115 11.00000 0.02610 0.02845 = 0.04157 0.00636 -0.00348 -0.00042 PT2 6 0.146681 0.272428 0.491418 11.00000 0.02732 0.02679 = 0.04527 0.00340 0.00418 -0.00091 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM fuji_sugaya_PtppyBracac_300 in C2/c REM R1 = 0.0273 for 6001 Fo > 4sig(Fo) and 0.0360 for all 7103 data REM 383 parameters refined using 0 restraints END WGHT 0.0319 19.5394 REM Instructions for potential hydrogen bonds HTAB C1 O1 HTAB C4 O4_$4 HTAB C10 O2 HTAB C16 Br2_$3 HTAB C17 Br1_$2 HTAB C17 O3 HTAB C26 O4 HTAB C32 Br1_$1 REM Highest difference peak 3.662, deepest hole -1.195, 1-sigma level 0.125 Q1 1 0.7755 0.1393 0.4778 11.00000 0.05 3.66 Q2 1 0.1406 0.2596 0.4482 11.00000 0.05 2.67 Q3 1 0.7528 0.1179 0.5422 11.00000 0.05 0.83 Q4 1 0.1498 0.0544 0.2831 11.00000 0.05 0.75 Q5 1 0.8048 0.1880 0.4921 11.00000 0.05 0.66 ; _shelx_res_checksum 96257 _shelxl_version_number 2.014