# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1399 data_cis-[Pt(O,P-PPh2thqH)2 _audit_creation_method 'RAELSPUB and manual entry' # SUBMISSION DETAILS _publ_contact_author_name 'Dr S. B. Colbran' _publ_contact_author_address 'Chemistry, University of New South Wales, Sydney, NSW 2052, Australia' _publ_contact_author_email 'S. Colbran@unsw.edu.au' _publ_contact_letter ? _publ_requested_journal 'Dalton Transactions' _publ_requested_category ? # TITLE AND AUTHOR LIST _publ_section_title ; Synthesis and Electrochemistry of Platinum Complexes of p-Toluhydroquinonyldiphenylphosphine and p-Toluquinonyldiphenylphosphine' ; _publ_section_title_footnote ? loop_ _publ-author_name 'Seri Bima Sembiring' 'Stephen B. Colbran' 'Donald C. Craig' # TEXT _publ_section_abstract ? _publ_section_comment ? _publ_section_acknowledgements ? _publ_section_references ? _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety 'C38 H32 O4 P2 Pt, 2(C3 H7 N O)' _chemical_formula_sum 'C44 H46 N2 O6 P2 Pt1' _chemical_formula_iupac ? _chemical_formula_weight 955.9 # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.958(8) _cell_length_b 14.336(14) _cell_length_c 15.438(9) _cell_angle_alpha 101.40(4) _cell_angle_beta 93.85(4) _cell_angle_gamma 108.79(3) _cell_volume 2025(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 10 _cell_measurement_theta_max 11 _cell_measurement_temperature 294 _exptl_crystal_description prism _exptl_crystal_colour ? _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.57 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960.0 _exptl_absorpt_coefficient_mu 3.625 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T-min 0.50 _exptl_absorpt_correction_T-max 0.70 # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 6623 _diffrn_reflns_av_R_equivalents 0.013 _diffrn_reflns_theta_max 24 _diffrn_reflns_h_min -11 _diffrn_reflns_h_max 11 _diffrn_reflns_k_min -16 _diffrn_reflns_k_max 16 _diffrn_reflns_l_min 0 _diffrn_reflns_l_max 17 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 11 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 6350 _reflns_number_gt 5424 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.023 _refine_ls_wR_factor_ref 0.032 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5424 _refine_ls_number_parameters 314 _refine_ls_goodness_of_fit_ref 1.19 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.019 _refine_diff_density_max 1.26 _refine_diff_density_min -1.46 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _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_type_symbol Pt 0.40630(2) 0.48587(1) 0.24751(1) 0.0356(1) Uani Pt PA 0.6041(1) 0.6223(1) 0.2728(1) 0.0395(2) Uani P O1A 0.2868(3) 0.5782(2) 0.2706(2) 0.0519(8) Uani O O2A 0.3425(4) 0.9361(3) 0.1718(4) 0.099(2) Uani O C1A 0.3064(4) 0.6653(3) 0.2453(3) 0.043(1) Uani C C2A 0.1920(4) 0.6796(3) 0.2006(3) 0.049(1) Uani C C3A 0.2066(5) 0.7704(4) 0.1774(4) 0.059(1) Uani C C4A 0.3355(6) 0.8472(4) 0.1966(4) 0.064(1) Uani C C5A 0.4518(5) 0.8354(3) 0.2423(4) 0.056(1) Uani C C6A 0.4380(5) 0.7449(3) 0.2672(3) 0.045(1) Uani C C7A 0.5587(5) 0.7332(3) 0.3224(3) 0.047(1) Uani C C8A 0.6860(3) 0.6549(2) 0.1764(2) 0.0422(9) Uani C C9A 0.6483(3) 0.5862(2) 0.0944(2) 0.0543(9) Uani C C10A 0.7151(4) 0.6108(3) 0.0217(2) 0.0645(9) Uani C C11A 0.8190(3) 0.7035(3) 0.0308(2) 0.061(1) Uani C C12A 0.8576(3) 0.7724(2) 0.1115(2) 0.061(1) Uani C C13A 0.7913(3) 0.7483(2) 0.1845(2) 0.0520(9) Uani C C14A 0.7526(3) 0.6298(3) 0.3522(2) 0.048(1) Uani C C15A 0.7403(3) 0.6464(3) 0.4424(2) 0.067(1) Uani C C16A 0.8462(4) 0.6429(3) 0.5038(2) 0.089(2) Uani C C17A 0.9636(4) 0.6229(3) 0.4753(2) 0.084(2) Uani C C18A 0.9774(3) 0.6063(3) 0.3864(3) 0.070(2) Uani C C19A 0.8720(3) 0.6097(3) 0.3245(2) 0.056(1) Uani C PB 0.4993(1) 0.3621(1) 0.2288(1) 0.0396(2) Uani P O1B 0.2059(3) 0.3811(2) 0.2216(2) 0.0564(8) Uani O O2B -0.0138(5) -0.0075(3) 0.2696(3) 0.088(1) Uani O C1B 0.1585(4) 0.2876(3) 0.2352(3) 0.044(1) Uani C C2B 0.0294(5) 0.2561(3) 0.2698(3) 0.051(1) Uani C C3B -0.0308(5) 0.1591(4) 0.2811(3) 0.056(1) Uani C C4B 0.0400(5) 0.0909(3) 0.2601(3) 0.060(1) Uani C C5B 0.1682(5) 0.1190(3) 0.2264(3) 0.052(1) Uani C C6B 0.2265(4) 0.2168(3) 0.2126(3) 0.044(1) Uani C C7B 0.3595(5) 0.2443(3) 0.1684(3) 0.048(1) Uani C C8B 0.5592(3) 0.3343(2) 0.3312(2) 0.047(1) Uani C C9B 0.5941(4) 0.2478(2) 0.3291(2) 0.062(1) Uani C C10B 0.6422(4) 0.2278(3) 0.4077(3) 0.075(2) Uani C C11B 0.6554(4) 0.2936(3) 0.4879(2) 0.071(2) Uani C C12B 0.6214(4) 0.3794(3) 0.4911(2) 0.070(1) Uani C C13B 0.5732(4) 0.4001(2) 0.4129(2) 0.059(1) Uani C C14B 0.6424(3) 0.3658(2) 0.1609(2) 0.047(1) Uani C C15B 0.7839(3) 0.3913(2) 0.1977(2) 0.052(1) Uani C C16B 0.8909(3) 0.3994(3) 0.1433(3) 0.065(1) Uani C C17B 0.8568(4) 0.3822(3) 0.0527(2) 0.077(2) Uani C C18B 0.7175(4) 0.3569(3) 0.0153(2) 0.078(2) Uani C C19B 0.6098(3) 0.3486(3) 0.0692(2) 0.061(1) Uani C OD1 0.5753(5) 1.0757(4) 0.1498(4) 0.137(3) Uani O ND1 0.7414(4) 1.0475(3) 0.0658(2) 0.072(4) Uani N C1D1 0.6813(6) 1.1046(3) 0.1118(4) 0.116(3) Uani C C2D1 0.6876(9) 0.9460(5) 0.0562(7) 0.188(5) Uani C C3D1 0.8639(7) 1.0911(5) 0.0254(4) 0.129(4) Uani C OD2 -0.1893(5) -0.0286(3) 0.3954(3) 0.116(6) Uani O ND2 -0.2027(4) 0.0392(3) 0.5381(3) 0.093(5) Uani N C1D2 -0.1508(5) 0.0407(3) 0.4635(3) 0.090(5) Uani C C2D2 -0.3093(10) -0.0441(7) 0.5461(5) 0.220(9) Uani C C3D2 -0.1478(8) 0.1250(5) 0.6118(4) 0.121(6) Uani C HO2A 0.4312 0.9893 0.1634 0.099 Uani H HC2A 0.0972 0.6235 0.1850 0.049 Uani H HC3A 0.1221 0.7797 0.1463 0.059 Uani H HC5A 0.5459 0.8922 0.2573 0.056 Uani H H1C7A 0.5306 0.7267 0.3824 0.047 Uani H H2C7A 0.6453 0.7952 0.3292 0.047 Uani H HC9A 0.5725 0.5184 0.0874 0.068 Uani H HC10A 0.6873 0.5609 -0.0373 0.086 Uani H HC11A 0.8669 0.7211 -0.0216 0.072 Uani H HC12A 0.9335 0.8399 0.1178 0.079 Uani H HC13A 0.8198 0.7988 0.2433 0.064 Uani H HC15A 0.6548 0.6611 0.4634 0.080 Uani H HC16A 0.8367 0.6550 0.5688 0.121 Uani H HC17A 1.0396 0.6205 0.5197 0.105 Uani H HC18A 1.0633 0.5917 0.3660 0.084 Uani H HC19A 0.8824 0.5975 0.2597 0.063 Uani H HO2B -0.0789 -0.0153 0.3163 0.088 Uani H HC2B -0.0209 0.3057 0.2871 0.051 Uani H HC3B -0.1248 0.1382 0.3042 0.056 Uani H HC5B 0.2194 0.0696 0.2119 0.052 Uani H H1C7B 0.3323 0.2517 0.1072 0.048 Uani H H2C7B 0.3994 0.1881 0.1636 0.048 Uani H HC9B 0.5846 0.1996 0.2707 0.079 Uani H HC10B 0.6671 0.1652 0.4057 0.102 Uani H HC11B 0.6900 0.2790 0.5443 0.084 Uani H HC12B 0.6312 0.4273 0.5498 0.092 Uani H HC13B 0.5485 0.4628 0.4155 0.074 Uani H HC15B 0.8092 0.4040 0.2638 0.056 Uani H HC16B 0.9928 0.4179 0.1703 0.075 Uani H HC17B 0.9341 0.3880 0.0138 0.095 Uani H HC18B 0.6932 0.3444 -0.0509 0.101 Uani H HC19B 0.5082 0.3302 0.0416 0.068 Uani H HC1D1 0.7248 1.1792 0.1171 0.278 Uani H H1C2D1 0.5862 0.9259 0.0686 0.177 Uani H H2C2D1 0.6906 0.9114 -0.0063 0.352 Uani H H3C2D1 0.7462 0.9254 0.0990 0.330 Uani H H1C3D1 0.9513 1.1184 0.0712 0.202 Uani H H2C3D1 0.8750 1.0382 -0.0237 0.220 Uani H H3C3D1 0.8512 1.1474 0.0002 0.202 Uani H HC1D2 -0.0721 0.1039 0.4607 0.155 Uani H H1C2D2 -0.3113 -0.1037 0.4991 0.280 Uani H H2C2D2 -0.2924 -0.0572 0.6064 0.274 Uani H H3C2D2 -0.4031 -0.0330 0.5387 0.351 Uani H H1C3D2 -0.1911 0.1771 0.6033 0.247 Uani H H2C3D2 -0.1726 0.1036 0.6682 0.127 Uani H H3C3D2 -0.0413 0.1543 0.6154 0.153 Uani H 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 _atom_site_aniso_type_symbol Pt 0.0299(1) 0.0381(1) 0.0414(1) 0.0118(1) 0.0072(1) 0.0139(1) Pt PA 0.0325(5) 0.0420(6) 0.0427(6) 0.0103(5) 0.0050(5) 0.0113(5) P O1A 0.040(2) 0.047(2) 0.077(2) 0.018(1) 0.021(2) 0.022(2) O O2A 0.083(3) 0.075(3) 0.172(5) 0.042(2) 0.037(3) 0.074(3) O C1A 0.043(2) 0.043(2) 0.047(3) 0.017(2) 0.014(2) 0.011(2) C C2A 0.039(2) 0.053(3) 0.059(3) 0.022(2) 0.014(2) 0.013(2) C C3A 0.051(3) 0.070(3) 0.069(3) 0.032(3) 0.020(3) 0.025(3) C C4A 0.064(3) 0.057(3) 0.090(4) 0.034(3) 0.025(3) 0.029(3) C C5A 0.052(3) 0.039(3) 0.079(3) 0.015(2) 0.019(3) 0.017(2) C C6A 0.045(2) 0.044(2) 0.046(3) 0.016(2) 0.011(2) 0.007(2) C C7A 0.044(2) 0.046(3) 0.048(3) 0.013(2) 0.009(2) 0.005(2) C C8A 0.035(1) 0.043(2) 0.051(1) 0.014(1) 0.004(1) 0.017(1) C C9A 0.050(2) 0.059(2) 0.051(1) 0.014(1) 0.007(1) 0.013(1) C C10A 0.058(2) 0.084(2) 0.053(1) 0.023(2) 0.013(1) 0.021(1) C C11A 0.049(2) 0.086(2) 0.064(1) 0.030(2) 0.017(1) 0.039(1) C C12A 0.050(2) 0.066(2) 0.075(2) 0.017(1) 0.018(2) 0.037(1) C C13A 0.045(2) 0.047(1) 0.064(1) 0.010(1) 0.011(1) 0.023(1) C C14A 0.039(1) 0.050(2) 0.048(1) 0.006(1) 0.001(1) 0.013(1) C C15A 0.052(1) 0.095(3) 0.047(1) 0.016(2) -0.001(1) 0.018(2) C C16A 0.065(2) 0.135(4) 0.060(1) 0.021(2) -0.009(1) 0.034(2) C C17A 0.056(2) 0.107(4) 0.084(2) 0.015(2) -0.014(2) 0.040(2) C C18A 0.045(1) 0.074(3) 0.089(2) 0.014(1) -0.006(1) 0.027(2) C C19A 0.039(1) 0.057(2) 0.066(1) 0.011(1) 0.001(1) 0.015(2) C PB 0.0356(6) 0.0439(6) 0.0436(6) 0.0162(5) 0.0085(5) 0.0139(5) P O1B 0.031(2) 0.044(2) 0.098(3) 0.010(1) 0.008(2) 0.031(2) O O2B 0.103(3) 0.043(2) 0.122(4) 0.016(2) 0.048(3) 0.033(2) O C1B 0.036(2) 0.042(2) 0.053(3) 0.010(2) 0.002(2) 0.015(2) C C2B 0.042(2) 0.049(3) 0.060(3) 0.012(2) 0.006(2) 0.014(2) C C3B 0.050(3) 0.053(3) 0.060(3) 0.007(2) 0.015(2) 0.018(2) C C4B 0.066(3) 0.039(3) 0.066(3) 0.006(2) 0.013(3) 0.013(2) C C5B 0.057(3) 0.040(3) 0.058(3) 0.014(2) 0.012(2) 0.010(2) C C6B 0.041(2) 0.043(2) 0.043(2) 0.009(2) 0.002(2) 0.009(2) C C7B 0.045(2) 0.045(2) 0.054(3) 0.017(2) 0.006(2) 0.007(2) C C8B 0.041(2) 0.054(2) 0.054(1) 0.020(2) 0.014(1) 0.025(1) C C9B 0.070(2) 0.068(2) 0.070(1) 0.040(2) 0.017(1) 0.036(1) C C10B 0.076(3) 0.095(3) 0.083(2) 0.048(2) 0.020(2) 0.054(2) C C11B 0.049(2) 0.108(3) 0.071(1) 0.029(2) 0.015(1) 0.054(2) C C12B 0.063(2) 0.098(3) 0.055(1) 0.027(2) 0.010(1) 0.032(1) C C13B 0.060(2) 0.070(2) 0.052(1) 0.026(2) 0.011(1) 0.021(1) C C14B 0.044(1) 0.044(2) 0.056(2) 0.020(1) 0.013(1) 0.014(1) C C15B 0.042(1) 0.048(2) 0.074(1) 0.019(1) 0.015(1) 0.019(2) C C16B 0.051(1) 0.062(2) 0.098(2) 0.028(1) 0.031(1) 0.032(2) C C17B 0.073(2) 0.088(3) 0.095(2) 0.044(2) 0.047(2) 0.040(2) C C18B 0.082(2) 0.104(3) 0.070(1) 0.048(2) 0.037(1) 0.031(2) C C19B 0.062(1) 0.074(2) 0.056(2) 0.032(2) 0.019(1) 0.018(2) C OD1 0.135(4) 0.101(4) 0.173(6) 0.044(3) 0.079(4) 0.005(3) O ND1 0.070(3) 0.079(5) 0.072(5) 0.029(2) 0.008(3) 0.021(3) N C1D1 0.123(4) 0.061(4) 0.162(7) 0.027(2) 0.059(4) 0.013(3) C C2D1 0.199(6) 0.078(7) 0.314(9) 0.066(4) 0.148(6) 0.039(5) C C3D1 0.090(4) 0.172(7) 0.122(7) 0.027(4) 0.037(4) 0.050(5) C OD2 0.130(7) 0.087(7) 0.091(2) -0.011(5) 0.033(2) 0.010(2) O ND2 0.097(6) 0.085(6) 0.089(2) 0.018(4) 0.023(2) 0.018(2) N C1D2 0.109(6) 0.063(6) 0.087(2) 0.010(5) 0.023(2) 0.023(2) C C2D2 0.198(9) 0.218(9) 0.092(3) -0.112(9) 0.045(4) -0.007(5) C C3D2 0.177(9) 0.079(6) 0.103(3) 0.043(5) 0.035(3) 0.010(2) C # MOLECULAR GEOMETRY 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 PA 2.229(1) 1_555 1_555 no Pt O1A 2.044(3) 1_555 1_555 no Pt PB 2.232(1) 1_555 1_555 no Pt O1B 2.030(3) 1_555 1_555 no PA C7A 1.830(4) 1_555 1_555 no PA C8A 1.815(3) 1_555 1_555 no PA C14A 1.817(3) 1_555 1_555 no O1A C1A 1.340(5) 1_555 1_555 no O2A C4A 1.384(6) 1_555 1_555 no C1A C2A 1.385(6) 1_555 1_555 no C1A C6A 1.399(6) 1_555 1_555 no C2A C3A 1.383(6) 1_555 1_555 no C3A C4A 1.362(7) 1_555 1_555 no C4A C5A 1.390(7) 1_555 1_555 no C5A C6A 1.393(6) 1_555 1_555 no C6A C7A 1.499(6) 1_555 1_555 no C8A C9A 1.386(2) 1_555 1_555 no C8A C13A 1.386(2) 1_555 1_555 no C9A C10A 1.390(2) 1_555 1_555 no C10A C11A 1.370(2) 1_555 1_555 no C11A C12A 1.370(2) 1_555 1_555 no C12A C13A 1.390(2) 1_555 1_555 no PB C7B 1.830(4) 1_555 1_555 no PB C8B 1.815(3) 1_555 1_555 no PB C14B 1.818(3) 1_555 1_555 no O1B C1B 1.334(5) 1_555 1_555 no O2B C4B 1.379(5) 1_555 1_555 no C1B C2B 1.399(6) 1_555 1_555 no C1B C6B 1.395(6) 1_555 1_555 no C2B C3B 1.377(6) 1_555 1_555 no C3B C4B 1.381(7) 1_555 1_555 no C4B C5B 1.379(6) 1_555 1_555 no C5B C6B 1.400(6) 1_555 1_555 no C6B C7B 1.505(6) 1_555 1_555 no OD1 C1D1 1.235(5) 1_555 1_555 no ND1 C1D1 1.295(6) 1_555 1_555 no ND1 C2D1 1.352(6) 1_555 1_555 no ND1 C3D1 1.426(6) 1_555 1_555 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 PA Pt O1A 89.5(1) 1_555 1_555 1_555 no PA Pt PB 101.0(1) 1_555 1_555 1_555 no PA Pt O1B 168.7(1) 1_555 1_555 1_555 no O1A Pt PB 168.6(1) 1_555 1_555 1_555 no O1A Pt O1B 79.7(1) 1_555 1_555 1_555 no PB Pt O1B 90.0(1) 1_555 1_555 1_555 no Pt PA C7A 108.4(1) 1_555 1_555 1_555 no Pt PA C8A 117.1(1) 1_555 1_555 1_555 no Pt PA C14A 118.3(1) 1_555 1_555 1_555 no C7A PA C8A 104.0(2) 1_555 1_555 1_555 no C7A PA C14A 102.9(2) 1_555 1_555 1_555 no C8A PA C14A 104.4(1) 1_555 1_555 1_555 no Pt O1A C1A 127.1(2) 1_555 1_555 1_555 no O1A C1A C2A 119.5(4) 1_555 1_555 1_555 no O1A C1A C6A 121.6(4) 1_555 1_555 1_555 no C2A C1A C6A 118.7(4) 1_555 1_555 1_555 no C1A C2A C3A 121.1(4) 1_555 1_555 1_555 no C2A C3A C4A 120.4(4) 1_555 1_555 1_555 no O2A C4A C3A 117.4(5) 1_555 1_555 1_555 no O2A C4A C5A 122.8(5) 1_555 1_555 1_555 no C3A C4A C5A 119.8(4) 1_555 1_555 1_555 no C4A C5A C6A 120.4(4) 1_555 1_555 1_555 no C1A C6A C5A 119.6(4) 1_555 1_555 1_555 no C1A C6A C7A 119.1(4) 1_555 1_555 1_555 no C5A C6A C7A 121.2(4) 1_555 1_555 1_555 no PA C7A C6A 113.1(3) 1_555 1_555 1_555 no PA C8A C9A 120.9(2) 1_555 1_555 1_555 no PA C8A C13A 120.2(2) 1_555 1_555 1_555 no C9A C8A C13A 118.8(2) 1_555 1_555 1_555 no C8A C9A C10A 120.4(2) 1_555 1_555 1_555 no C9A C10A C11A 120.0(2) 1_555 1_555 1_555 no C10A C11A C12A 120.3(2) 1_555 1_555 1_555 no C11A C12A C13A 120.0(2) 1_555 1_555 1_555 no C8A C13A C12A 120.4(2) 1_555 1_555 1_555 no PA C14A C15A 119.1(2) 1_555 1_555 1_555 no PA C14A C19A 121.7(2) 1_555 1_555 1_555 no Pt PB C7B 108.5(1) 1_555 1_555 1_555 no Pt PB C8B 114.9(1) 1_555 1_555 1_555 no Pt PB C14B 120.5(1) 1_555 1_555 1_555 no C7B PB C8B 104.7(2) 1_555 1_555 1_555 no C7B PB C14B 101.2(2) 1_555 1_555 1_555 no C8B PB C14B 105.2(1) 1_555 1_555 1_555 no Pt O1B C1B 130.3(3) 1_555 1_555 1_555 no O1B C1B C2B 118.7(4) 1_555 1_555 1_555 no O1B C1B C6B 123.8(4) 1_555 1_555 1_555 no C2B C1B C6B 117.4(4) 1_555 1_555 1_555 no C1B C2B C3B 122.3(4) 1_555 1_555 1_555 no C2B C3B C4B 119.3(4) 1_555 1_555 1_555 no O2B C4B C3B 122.5(4) 1_555 1_555 1_555 no O2B C4B C5B 117.2(5) 1_555 1_555 1_555 no C3B C4B C5B 120.3(4) 1_555 1_555 1_555 no C4B C5B C6B 120.0(4) 1_555 1_555 1_555 no C1B C6B C5B 120.6(4) 1_555 1_555 1_555 no C1B C6B C7B 119.6(4) 1_555 1_555 1_555 no C5B C6B C7B 119.8(4) 1_555 1_555 1_555 no PB C7B C6B 113.8(3) 1_555 1_555 1_555 no PB C8B C9B 120.7(2) 1_555 1_555 1_555 no PB C8B C13B 120.5(2) 1_555 1_555 1_555 no PB C14B C15B 122.5(2) 1_555 1_555 1_555 no PB C14B C19B 118.5(2) 1_555 1_555 1_555 no C1D1 ND1 C2D1 119.7(4) 1_555 1_555 1_555 no C1D1 ND1 C3D1 120.3(1) 1_555 1_555 1_555 no C2D1 ND1 C3D1 119.9(4) 1_555 1_555 1_555 no OD1 C1D1 ND1 126.2(4) 1_555 1_555 1_555 no #===END data_(DSC51) _audit_creation_method 'RAELSPUB and manual entry' # SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_letter ? _publ_requested_journal ? _publ_requested_category ? # TITLE AND AUTHOR LIST _publ_section_title ? _publ_section_title_footnote ? loop_ _publ-author_name _publ_author_footnote _publ_author_address ? ? ? # TEXT _publ_section_abstract ? _publ_section_comment ? _publ_section_acknowledgements ? _publ_section_references ? _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety 'C38 H30 Br2 O4 P2 Pt, 0.5(C H2 Cl2)' _chemical_formula_sum 'C38.5 H31 Br2 Cl O4 P2 Pt' _chemical_formula_iupac ? _chemical_formula_weight 1010.0 # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 10.908(5) _cell_length_b 17.329(5) _cell_length_c 20.523(10) _cell_angle_alpha 90 _cell_angle_beta 105.06(2) _cell_angle_gamma 90 _cell_volume 3746(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 10 _cell_measurement_theta_max 12 _cell_measurement_temperature 294 _exptl_crystal_description 'plate' _exptl_crystal_colour ? _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.09 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.79 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1956.0 _exptl_absorpt_coefficient_mu 6.090 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T-min 0.53 _exptl_absorpt_correction_T-max 0.76 # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 5040 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_theta_max 22 _diffrn_reflns_h_min -11 _diffrn_reflns_h_max 11 _diffrn_reflns_k_min 0 _diffrn_reflns_k_max 18 _diffrn_reflns_l_min 0 _diffrn_reflns_l_max 22 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 5 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 4878 _reflns_number_gt 3303 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.024 _refine_ls_wR_factor_ref 0.031 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3303 _refine_ls_number_parameters 232 _refine_ls_goodness_of_fit_ref 1.00 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.007 _refine_diff_density_max 1.03 _refine_diff_density_min -1.17 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _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_type_symbol Pt 0.12377(2) 0.42995(1) 0.22781(1) 0.0302(1) Uani Pt Br1 -0.01813(7) 0.48188(5) 0.29390(4) 0.0531(2) Uani Br Br2 -0.06866(6) 0.41530(5) 0.13370(4) 0.0537(2) Uani Br PA 0.2779(2) 0.4347(1) 0.3253(1) 0.0367(4) Uani P O1A 0.3763(5) 0.2576(3) 0.4575(3) 0.069(2) Uani O O2A -0.0707(5) 0.1846(3) 0.3008(3) 0.083(4) Uani O C1A 0.2287(6) 0.3857(4) 0.3947(3) 0.046(2) Uani C C2A 0.1875(6) 0.3034(4) 0.3830(3) 0.042(2) Uani C C3A 0.2779(7) 0.2418(4) 0.4172(4) 0.052(2) Uani C C4A 0.2430(8) 0.1608(5) 0.3991(4) 0.060(3) Uani C C5A 0.1281(8) 0.1422(5) 0.3607(4) 0.063(3) Uani C C6A 0.0351(7) 0.2014(5) 0.3335(4) 0.060(3) Uani C C7A 0.0722(6) 0.2826(4) 0.3461(4) 0.047(2) Uani C C8A 0.3125(4) 0.5327(3) 0.3587(2) 0.044(2) Uani C C9A 0.3779(5) 0.5458(3) 0.4254(2) 0.056(2) Uani C C10A 0.4022(5) 0.6202(3) 0.4491(2) 0.067(1) Uani C C11A 0.3616(5) 0.6815(3) 0.4067(3) 0.066(2) Uani C C12A 0.2968(5) 0.6695(3) 0.3406(3) 0.066(2) Uani C C13A 0.2721(5) 0.5953(3) 0.3165(2) 0.055(1) Uani C C14A 0.4322(4) 0.3897(3) 0.3302(3) 0.042(1) Uani C C15A 0.5449(4) 0.4310(2) 0.3481(3) 0.054(1) Uani C C16A 0.6594(4) 0.3943(3) 0.3537(3) 0.070(1) Uani C C17A 0.6619(4) 0.3165(3) 0.3415(3) 0.073(2) Uani C C18A 0.5514(5) 0.2748(3) 0.3238(3) 0.064(2) Uani C C19A 0.4365(4) 0.3111(3) 0.3181(3) 0.049(1) Uani C PB 0.2409(2) 0.3890(1) 0.1588(1) 0.0350(4) Uani P O1B 0.3807(5) 0.4634(3) 0.0154(3) 0.072(3) Uani O O2B 0.0786(6) 0.6887(3) 0.0487(3) 0.086(3) Uani O C1B 0.1821(6) 0.4166(4) 0.0695(3) 0.047(2) Uani C C2B 0.2038(6) 0.4995(4) 0.0540(3) 0.041(2) Uani C C3B 0.3177(7) 0.5161(5) 0.0291(4) 0.052(2) Uani C C4B 0.3489(8) 0.5960(5) 0.0197(4) 0.063(3) Uani C C5B 0.2729(8) 0.6535(5) 0.0278(4) 0.061(2) Uani C C6B 0.1529(8) 0.6375(5) 0.0457(4) 0.059(2) Uani C C7B 0.1277(6) 0.5563(4) 0.0607(4) 0.050(2) Uani C C8B 0.2411(5) 0.2841(2) 0.1522(3) 0.042(2) Uani C C9B 0.3035(5) 0.2453(3) 0.1111(3) 0.057(2) Uani C C10B 0.2994(5) 0.1658(3) 0.1074(3) 0.078(3) Uani C C11B 0.2333(6) 0.1249(3) 0.1443(3) 0.084(4) Uani C C12B 0.1711(6) 0.1624(3) 0.1852(3) 0.075(3) Uani C C13B 0.1747(5) 0.2419(3) 0.1893(3) 0.054(2) Uani C C14B 0.4021(4) 0.4259(3) 0.1776(2) 0.039(2) Uani C C15B 0.5065(4) 0.3820(2) 0.1739(3) 0.050(1) Uani C C16B 0.6234(4) 0.4164(3) 0.1815(3) 0.067(2) Uani C C17B 0.6366(4) 0.4944(3) 0.1927(3) 0.071(3) Uani C C18B 0.5344(5) 0.5386(3) 0.1966(3) 0.062(2) Uani C C19B 0.4171(4) 0.5046(3) 0.1890(3) 0.046(2) Uani C CDc 0.0739(54) 0.5561(14) 0.4653(25) 0.203(9) Uani C Cl1Dc -0.0218(48) 0.4844(19) 0.4947(18) 0.278(9) Uani Cl Cl2Dc 0.0440(13) 0.6465(10) 0.5040(7) 0.199(8) Uani Cl CDc' 0.1315(50) 0.5164(25) 0.5075(27) 0.243(9) Uani C Cl1Dc' -0.0080(70) 0.4550(25) 0.4793(26) 0.295(9) Uani Cl Cl2Dc' 0.0822(33) 0.6107(21) 0.4705(16) 0.194(9) Uani Cl H1C1A 0.1561 0.4155 0.4036 0.051 Uani H H2C1A 0.3022 0.3873 0.4357 0.058 Uani H HC4A 0.3066 0.1191 0.4159 0.076 Uani H HC5A 0.1059 0.0867 0.3506 0.079 Uani H HC7A 0.0091 0.3237 0.3264 0.054 Uani H HC9A 0.4076 0.5012 0.4563 0.069 Uani H HC10A 0.4494 0.6295 0.4972 0.088 Uani H HC11A 0.3793 0.7354 0.4240 0.079 Uani H HC12A 0.2675 0.7145 0.3101 0.087 Uani H HC13A 0.2248 0.5866 0.2683 0.067 Uani H HC15A 0.5432 0.4877 0.3570 0.060 Uani H HC16A 0.7404 0.4243 0.3666 0.090 Uani H HC17A 0.7451 0.2901 0.3456 0.090 Uani H HC18A 0.5541 0.2181 0.3150 0.077 Uani H HC19A 0.3560 0.2806 0.3051 0.053 Uani H H1C1B 0.0887 0.4065 0.0553 0.056 Uani H H2C1B 0.2257 0.3834 0.0425 0.053 Uani H HC4B 0.4291 0.6082 0.0068 0.089 Uani H HC5B 0.2975 0.7081 0.0218 0.077 Uani H HC7B 0.0504 0.5442 0.0764 0.067 Uani H HC9B 0.3518 0.2750 0.0841 0.064 Uani H HC10B 0.3444 0.1380 0.0777 0.100 Uani H HC11B 0.2304 0.0673 0.1415 0.108 Uani H HC12B 0.1231 0.1322 0.2120 0.095 Uani H HC13B 0.1293 0.2692 0.2191 0.060 Uani H HC15B 0.4969 0.3251 0.1656 0.054 Uani H HC16B 0.6984 0.3846 0.1787 0.084 Uani H HC17B 0.7214 0.5192 0.1982 0.089 Uani H HC18B 0.5449 0.5954 0.2048 0.074 Uani H HC19B 0.3427 0.5369 0.1918 0.049 Uani H H1CDc 0.0472 0.5602 0.4150 0.195 Uani H H2CDc 0.1660 0.5423 0.4802 0.226 Uani H H1CDc' 0.2038 0.4959 0.4911 0.274 Uani H H2CDc' 0.1575 0.5198 0.5579 0.269 Uani H 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 _atom_site_aniso_type_symbol Pt 0.0246(1) 0.0336(2) 0.0316(2) 0.0011(1) 0.0057(1) -0.0026(1) Pt Br1 0.0445(4) 0.0652(6) 0.0517(5) 0.0174(4) 0.0164(4) -0.0079(4) Br Br2 0.0285(4) 0.0854(6) 0.0442(5) -0.0036(4) 0.0037(3) -0.0077(4) Br PA 0.0341(9) 0.037(1) 0.036(1) -0.0009(8) 0.0040(8) -0.0020(9) P O1A 0.063(3) 0.077(2) 0.058(5) -0.002(2) -0.003(3) 0.014(2) O O2A 0.072(5) 0.076(3) 0.093(6) -0.034(3) 0.007(4) -0.011(3) O C1A 0.054(3) 0.051(2) 0.034(4) -0.011(1) 0.012(3) -0.005(2) C C2A 0.047(3) 0.049(2) 0.030(3) -0.008(1) 0.012(3) -0.002(2) C C3A 0.056(3) 0.057(2) 0.043(4) -0.002(1) 0.011(2) 0.007(2) C C4A 0.072(5) 0.052(2) 0.062(6) 0.000(2) 0.028(3) 0.008(2) C C5A 0.079(5) 0.049(2) 0.067(6) -0.013(1) 0.031(4) -0.004(2) C C6A 0.063(5) 0.056(2) 0.060(4) -0.020(2) 0.016(3) -0.007(2) C C7A 0.048(4) 0.052(2) 0.040(3) -0.011(2) 0.012(3) -0.002(2) C C8A 0.038(3) 0.044(2) 0.045(3) -0.002(2) 0.003(2) -0.005(2) C C9A 0.060(3) 0.051(2) 0.048(3) -0.006(2) -0.002(2) -0.009(2) C C10A 0.079(4) 0.055(2) 0.059(3) -0.013(3) 0.002(3) -0.016(2) C C11A 0.080(5) 0.049(2) 0.069(4) -0.012(2) 0.015(3) -0.014(2) C C12A 0.085(4) 0.043(2) 0.067(3) -0.003(2) 0.012(3) -0.005(2) C C13A 0.063(3) 0.043(2) 0.053(2) 0.000(2) 0.004(2) -0.002(2) C C14A 0.039(2) 0.044(2) 0.037(4) 0.002(2) 0.001(2) 0.007(2) C C15A 0.037(2) 0.055(2) 0.062(4) -0.001(2) 0.000(2) 0.007(3) C C16A 0.040(2) 0.071(3) 0.095(5) 0.006(2) 0.008(2) 0.017(4) C C17A 0.051(2) 0.069(3) 0.100(5) 0.018(2) 0.022(3) 0.028(4) C C18A 0.060(2) 0.053(2) 0.083(4) 0.015(2) 0.027(3) 0.019(3) C C19A 0.051(2) 0.044(2) 0.053(3) 0.006(2) 0.012(2) 0.008(3) C PB 0.0299(9) 0.038(1) 0.038(1) -0.0036(8) 0.0102(8) -0.0025(9) P O1B 0.062(6) 0.073(2) 0.093(4) -0.001(2) 0.044(3) 0.000(2) O O2B 0.102(4) 0.066(2) 0.098(6) 0.019(2) 0.043(3) 0.009(2) O C1B 0.050(3) 0.056(2) 0.034(3) -0.009(2) 0.010(2) -0.001(2) C C2B 0.037(4) 0.056(2) 0.029(3) -0.007(1) 0.004(2) -0.001(2) C C3B 0.045(4) 0.063(2) 0.051(2) -0.009(1) 0.018(2) -0.002(2) C C4B 0.064(5) 0.067(2) 0.065(4) -0.020(2) 0.030(4) -0.004(2) C C5B 0.080(4) 0.058(2) 0.048(4) -0.016(2) 0.023(3) -0.002(2) C C6B 0.070(3) 0.058(2) 0.052(4) 0.001(1) 0.020(2) 0.002(2) C C7B 0.045(3) 0.060(2) 0.047(3) -0.002(1) 0.014(3) 0.000(2) C C8B 0.040(3) 0.041(2) 0.048(4) -0.008(2) 0.014(3) -0.009(2) C C9B 0.059(3) 0.046(2) 0.072(4) -0.005(2) 0.031(3) -0.016(2) C C10B 0.096(5) 0.046(2) 0.103(5) -0.003(2) 0.047(3) -0.020(3) C C11B 0.118(6) 0.041(2) 0.102(6) -0.010(2) 0.045(5) -0.012(2) C C12B 0.108(5) 0.044(2) 0.082(5) -0.021(2) 0.040(3) -0.007(2) C C13B 0.066(3) 0.044(2) 0.058(4) -0.016(2) 0.026(2) -0.008(2) C C14B 0.035(2) 0.045(2) 0.039(4) -0.002(2) 0.011(2) 0.004(2) C C15B 0.035(2) 0.058(2) 0.060(4) 0.002(2) 0.017(2) 0.007(3) C C16B 0.035(2) 0.078(3) 0.089(4) -0.002(2) 0.019(2) 0.016(4) C C17B 0.040(2) 0.078(3) 0.090(5) -0.014(2) 0.009(2) 0.023(4) C C18B 0.047(2) 0.058(2) 0.071(4) -0.016(2) 0.001(3) 0.015(3) C C19B 0.042(2) 0.045(2) 0.048(3) -0.007(2) 0.005(2) 0.005(3) C CDc 0.204(9) 0.254(9) 0.133(9) 0.038(9) 0.014(8) -0.078(9) C Cl1Dc 0.387(9) 0.292(9) 0.159(9) -0.049(9) 0.079(9) -0.103(9) Cl Cl2Dc 0.185(9) 0.262(9) 0.136(9) 0.037(9) 0.013(7) -0.085(9) Cl CDc' 0.295(9) 0.270(9) 0.138(9) 0.073(9) 0.010(9) -0.074(9) C Cl1Dc' 0.447(9) 0.278(9) 0.163(9) -0.043(9) 0.085(9) -0.096(9) Cl Cl2Dc' 0.180(9) 0.255(9) 0.132(9) 0.035(9) 0.012(8) -0.080(9) Cl # MOLECULAR GEOMETRY 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 Br1 2.477(1) 1_555 1_555 no Pt Br2 2.469(1) 1_555 1_555 no Pt PA 2.255(2) 1_555 1_555 no Pt PB 2.254(2) 1_555 1_555 no PA C1A 1.855(7) 1_555 1_555 no PA C8A 1.833(5) 1_555 1_555 no PA C14A 1.835(4) 1_555 1_555 no O1A C3A 1.204(8) 1_555 1_555 no O2A C6A 1.211(8) 1_555 1_555 no C1A C2A 1.497(9) 1_555 1_555 no C2A C3A 1.497(10) 1_555 1_555 no C2A C7A 1.338(8) 1_555 1_555 no C3A C4A 1.477(10) 1_555 1_555 no C4A C5A 1.335(10) 1_555 1_555 no C5A C6A 1.448(11) 1_555 1_555 no C6A C7A 1.468(10) 1_555 1_555 no C8A C9A 1.387(3) 1_555 1_555 no C8A C13A 1.387(3) 1_555 1_555 no C9A C10A 1.380(3) 1_555 1_555 no C10A C11A 1.372(3) 1_555 1_555 no C11A C12A 1.372(3) 1_555 1_555 no C12A C13A 1.380(3) 1_555 1_555 no PB C1B 1.840(7) 1_555 1_555 no PB C8B 1.824(5) 1_555 1_555 no PB C14B 1.815(4) 1_555 1_555 no O1B C3B 1.219(8) 1_555 1_555 no O2B C6B 1.213(8) 1_555 1_555 no C1B C2B 1.504(9) 1_555 1_555 no C2B C3B 1.490(9) 1_555 1_555 no C2B C7B 1.317(9) 1_555 1_555 no C3B C4B 1.451(11) 1_555 1_555 no C4B C5B 1.335(10) 1_555 1_555 no C5B C6B 1.475(10) 1_555 1_555 no C6B C7B 1.481(10) 1_555 1_555 no CDc Cl1Dc 1.823(23) 1_555 1_555 no CDc Cl2Dc 1.823(23) 1_555 1_555 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 Br1 Pt Br2 86.6(1) 1_555 1_555 1_555 no Br1 Pt PA 85.9(1) 1_555 1_555 1_555 no Br1 Pt PB 174.3(1) 1_555 1_555 1_555 no Br2 Pt PA 169.7(1) 1_555 1_555 1_555 no Br2 Pt PB 89.0(1) 1_555 1_555 1_555 no PA Pt PB 98.9(1) 1_555 1_555 1_555 no Pt PA C1A 111.5(2) 1_555 1_555 1_555 no Pt PA C8A 113.5(2) 1_555 1_555 1_555 no Pt PA C14A 119.7(2) 1_555 1_555 1_555 no C1A PA C8A 102.0(3) 1_555 1_555 1_555 no C1A PA C14A 102.0(3) 1_555 1_555 1_555 no C8A PA C14A 106.1(2) 1_555 1_555 1_555 no PA C1A C2A 116.5(5) 1_555 1_555 1_555 no C1A C2A C3A 118.0(6) 1_555 1_555 1_555 no C1A C2A C7A 123.1(7) 1_555 1_555 1_555 no C3A C2A C7A 118.8(7) 1_555 1_555 1_555 no O1A C3A C2A 121.4(7) 1_555 1_555 1_555 no O1A C3A C4A 121.0(7) 1_555 1_555 1_555 no C2A C3A C4A 117.6(7) 1_555 1_555 1_555 no C3A C4A C5A 121.3(7) 1_555 1_555 1_555 no C4A C5A C6A 120.8(7) 1_555 1_555 1_555 no O2A C6A C5A 121.0(8) 1_555 1_555 1_555 no O2A C6A C7A 120.4(8) 1_555 1_555 1_555 no C5A C6A C7A 118.6(7) 1_555 1_555 1_555 no C2A C7A C6A 122.2(7) 1_555 1_555 1_555 no PA C8A C9A 121.6(3) 1_555 1_555 1_555 no PA C8A C13A 119.3(3) 1_555 1_555 1_555 no C9A C8A C13A 119.1(3) 1_555 1_555 1_555 no C8A C9A C10A 120.3(3) 1_555 1_555 1_555 no C9A C10A C11A 119.9(3) 1_555 1_555 1_555 no C10A C11A C12A 120.6(4) 1_555 1_555 1_555 no C11A C12A C13A 119.9(3) 1_555 1_555 1_555 no C8A C13A C12A 120.3(3) 1_555 1_555 1_555 no PA C14A C15A 122.1(3) 1_555 1_555 1_555 no PA C14A C19A 118.7(3) 1_555 1_555 1_555 no Pt PB C1B 115.9(2) 1_555 1_555 1_555 no Pt PB C8B 111.8(2) 1_555 1_555 1_555 no Pt PB C14B 115.6(2) 1_555 1_555 1_555 no C1B PB C8B 101.0(3) 1_555 1_555 1_555 no C1B PB C14B 100.8(3) 1_555 1_555 1_555 no C8B PB C14B 110.3(2) 1_555 1_555 1_555 no PB C1B C2B 115.1(5) 1_555 1_555 1_555 no C1B C2B C3B 116.6(6) 1_555 1_555 1_555 no C1B C2B C7B 123.6(6) 1_555 1_555 1_555 no C3B C2B C7B 119.8(7) 1_555 1_555 1_555 no O1B C3B C2B 120.4(7) 1_555 1_555 1_555 no O1B C3B C4B 121.2(7) 1_555 1_555 1_555 no C2B C3B C4B 118.4(7) 1_555 1_555 1_555 no C3B C4B C5B 121.4(7) 1_555 1_555 1_555 no C4B C5B C6B 120.7(7) 1_555 1_555 1_555 no O2B C6B C5B 121.5(8) 1_555 1_555 1_555 no O2B C6B C7B 121.4(7) 1_555 1_555 1_555 no C5B C6B C7B 117.1(7) 1_555 1_555 1_555 no C2B C7B C6B 122.1(7) 1_555 1_555 1_555 no PB C8B C9B 122.6(3) 1_555 1_555 1_555 no PB C8B C13B 118.3(3) 1_555 1_555 1_555 no PB C14B C15B 124.0(3) 1_555 1_555 1_555 no PB C14B C19B 116.6(3) 1_555 1_555 1_555 no Cl1Dc CDc Cl2Dc 105.0(18) 1_555 1_555 1_555 no #===END data_(DSC59) _audit_creation_method 'RAELSPUB and manual entry' # SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_letter ? _publ_requested_journal ? _publ_requested_category ? # TITLE AND AUTHOR LIST _publ_section_title ? _publ_section_title_footnote ? loop_ _publ-author_name _publ_author_footnote _publ_author_address ? ? ? # TEXT _publ_section_abstract ? _publ_section_comment ? _publ_section_acknowledgements ? _publ_section_references ? _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety 'C38 H32 Br2 O4 P2 Pt Zn, 2(C3 H7 N O)' _chemical_formula_sum 'C44 H46 Br2 N2 O6 P2 Pt Zn' _chemical_formula_iupac ? _chemical_formula_weight 1181.1 # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 13.030(9) _cell_length_b 30.701(13) _cell_length_c 12.460(9) _cell_angle_alpha 90 _cell_angle_beta 113.81(3) _cell_angle_gamma 90 _cell_volume 4560(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 10 _cell_measurement_theta_max 11 _cell_measurement_temperature 294 _exptl_crystal_description plate _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.09 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.72 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2320.0 _exptl_absorpt_coefficient_mu 5.485 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T-min 0.38 _exptl_absorpt_correction_T-max 0.51 # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 5860 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_theta_max 22 _diffrn_reflns_h_min 0 _diffrn_reflns_h_max 13 _diffrn_reflns_k_min -32 _diffrn_reflns_k_max 0 _diffrn_reflns_l_min -13 _diffrn_reflns_l_max 13 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 22 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 5572 _reflns_number_gt 3569 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.033 _refine_ls_wR_factor_ref 0.042 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3569 _refine_ls_number_parameters 341 _refine_ls_goodness_of_fit_ref 1.41 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.009 _refine_diff_density_max 0.91 _refine_diff_density_min -1.42 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _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_type_symbol Pt 0.61502(3) 0.12149(1) 0.46261(3) 0.0447(1) Uani Pt Zn 0.5349(1) 0.1292(1) 0.6718(1) 0.0640(3) Uani Zn Br1 0.4169(1) 0.1860(1) 0.6791(1) 0.0913(4) Uani Br Br2 0.5883(1) 0.0790(1) 0.8262(1) 0.0893(4) Uani Br PA 0.7404(2) 0.1604(1) 0.4257(2) 0.0506(7) Uani P O1A 0.6442(5) 0.1567(2) 0.6148(5) 0.063(2) Uani O O2A 1.0352(6) 0.2429(3) 0.8854(6) 0.098(3) Uani O C1A 0.7397(8) 0.1786(3) 0.6813(8) 0.058(3) Uani C C2A 0.7838(9) 0.1747(3) 0.8038(8) 0.069(3) Uani C C3A 0.8825(9) 0.1970(4) 0.8708(8) 0.076(3) Uani C C4A 0.9385(10) 0.2221(4) 0.8218(9) 0.073(3) Uani C C5A 0.8914(9) 0.2274(3) 0.7002(8) 0.062(3) Uani C C6A 0.7932(8) 0.2061(3) 0.6299(8) 0.053(3) Uani C C7A 0.7457(8) 0.2124(3) 0.4993(7) 0.056(3) Uani C C8A 0.8835(5) 0.1411(2) 0.4906(5) 0.056(3) Uani C C9A 0.9662(6) 0.1600(2) 0.4633(6) 0.073(3) Uani C C10A 1.0782(6) 0.1493(3) 0.5273(7) 0.094(4) Uani C C11A 1.1059(6) 0.1201(3) 0.6170(7) 0.096(4) Uani C C12A 1.0257(7) 0.1011(2) 0.6454(6) 0.089(3) Uani C C13A 0.9135(6) 0.1116(2) 0.5820(6) 0.069(3) Uani C C14A 0.7072(6) 0.1755(2) 0.2750(5) 0.057(3) Uani C C15A 0.6336(6) 0.2094(2) 0.2254(6) 0.068(3) Uani C C16A 0.5945(6) 0.2175(2) 0.1056(6) 0.084(3) Uani C C17A 0.6291(7) 0.1918(2) 0.0376(6) 0.092(3) Uani C C18A 0.7015(7) 0.1581(2) 0.0846(6) 0.097(4) Uani C C19A 0.7412(6) 0.1498(2) 0.2043(6) 0.077(3) Uani C PB 0.5638(2) 0.0748(1) 0.3141(2) 0.0497(6) Uani P O1B 0.5010(5) 0.0962(2) 0.5220(5) 0.061(2) Uani O O2B 0.1247(7) -0.0053(3) 0.3181(8) 0.121(3) Uani O C1B 0.4088(8) 0.0702(3) 0.4623(8) 0.053(3) Uani C C2B 0.3158(9) 0.0776(3) 0.4882(8) 0.069(3) Uani C C3B 0.2207(9) 0.0518(4) 0.4384(10) 0.078(3) Uani C C4B 0.2177(10) 0.0200(4) 0.3618(10) 0.079(3) Uani C C5B 0.3121(9) 0.0131(3) 0.3347(9) 0.067(3) Uani C C6B 0.4049(8) 0.0383(3) 0.3850(7) 0.051(2) Uani C C7B 0.5084(8) 0.0284(3) 0.3610(7) 0.054(3) Uani C C8B 0.4532(6) 0.0931(2) 0.1794(5) 0.062(4) Uani C C9B 0.4234(6) 0.1366(2) 0.1673(6) 0.080(4) Uani C C10B 0.3442(8) 0.1521(2) 0.0613(8) 0.121(6) Uani C C11B 0.2964(8) 0.1241(3) -0.0304(7) 0.148(8) Uani C C12B 0.3245(8) 0.0811(3) -0.0204(6) 0.139(6) Uani C C13B 0.4036(7) 0.0653(2) 0.0852(6) 0.092(5) Uani C C14B 0.6736(6) 0.0514(2) 0.2770(5) 0.057(3) Uani C C15B 0.6658(6) 0.0490(2) 0.1632(5) 0.074(3) Uani C C16B 0.7524(8) 0.0304(3) 0.1404(6) 0.094(4) Uani C C17B 0.8446(7) 0.0147(2) 0.2308(8) 0.099(4) Uani C C18B 0.8540(6) 0.0168(2) 0.3436(8) 0.099(3) Uani C C19B 0.7680(7) 0.0353(2) 0.3674(5) 0.076(3) Uani C OD1 1.1181(7) 0.2151(3) 1.1066(6) 0.141(8) Uani O ND1 1.2429(7) 0.2225(3) 1.2865(7) 0.106(6) Uani N C1D1 1.1807(8) 0.2365(3) 1.1856(9) 0.108(6) Uani C C2D1 1.2437(18) 0.1814(5) 1.3139(14) 0.240(9) Uani C C3D1 1.3127(12) 0.2498(6) 1.3724(10) 0.238(6) Uani C OD2 0.0714(12) -0.0555(4) 0.1397(9) 0.262(6) Uani O ND2 -0.0015(8) -0.0835(3) -0.0364(9) 0.144(9) Uani N C1D2 0.0794(10) -0.0726(4) 0.0577(12) 0.178(8) Uani C C2D2 -0.1056(14) -0.0766(11) -0.0523(17) 0.438(9) Uani C C3D2 0.0160(15) -0.1032(6) -0.1267(12) 0.220(9) Uani C HO2A 1.0663 0.2325 0.9685 0.098 Uani H HC2A 0.7453 0.1563 0.8426 0.069 Uani H HC3A 0.9134 0.1944 0.9581 0.076 Uani H HC5A 0.9290 0.2470 0.6629 0.062 Uani H H1C7A 0.7943 0.2332 0.4791 0.056 Uani H H2C7A 0.6681 0.2246 0.4724 0.056 Uani H HC9A 0.9455 0.1814 0.3973 0.085 Uani H HC10A 1.1382 0.1629 0.5076 0.123 Uani H HC11A 1.1865 0.1125 0.6628 0.120 Uani H HC12A 1.0475 0.0798 0.7116 0.113 Uani H HC13A 0.8543 0.0977 0.6025 0.080 Uani H HC15A 0.6085 0.2283 0.2757 0.080 Uani H HC16A 0.5412 0.2421 0.0697 0.105 Uani H HC17A 0.6007 0.1977 -0.0485 0.113 Uani H HC18A 0.7261 0.1395 0.0333 0.130 Uani H HC19A 0.7945 0.1251 0.2392 0.093 Uani H HO2B 0.1039 -0.0249 0.2484 0.121 Uani H HC2B 0.3176 0.1017 0.5431 0.069 Uani H HC3B 0.1549 0.0567 0.4589 0.078 Uani H HC5B 0.3104 -0.0105 0.2785 0.067 Uani H H1C7B 0.4878 0.0057 0.2983 0.054 Uani H H2C7B 0.5682 0.0168 0.4348 0.054 Uani H HC9B 0.4587 0.1570 0.2349 0.086 Uani H HC10B 0.3226 0.1835 0.0525 0.153 Uani H HC11B 0.2395 0.1354 -0.1064 0.198 Uani H HC12B 0.2886 0.0611 -0.0886 0.188 Uani H HC13B 0.4246 0.0338 0.0930 0.103 Uani H HC15B 0.5979 0.0606 0.0971 0.091 Uani H HC16B 0.7468 0.0286 0.0581 0.124 Uani H HC17B 0.9067 0.0014 0.2141 0.124 Uani H HC18B 0.9224 0.0051 0.4089 0.135 Uani H HC19B 0.7745 0.0369 0.4501 0.093 Uani H HC1D1 1.1844 0.2684 1.1709 0.247 Uani H H1C2D1 1.2129 0.1635 1.2406 0.405 Uani H H2C2D1 1.3224 0.1720 1.3626 0.371 Uani H H3C2D1 1.1964 0.1771 1.3593 0.303 Uani H H1C3D1 1.2685 0.2657 1.4095 0.313 Uani H H2C3D1 1.3729 0.2322 1.4334 0.274 Uani H H3C3D1 1.3477 0.2712 1.3370 0.477 Uani H HC1D2 0.1568 -0.0788 0.0637 0.405 Uani H H1C2D2 -0.1083 -0.0536 0.0033 0.458 Uani H H2C2D2 -0.1496 -0.0668 -0.1348 0.802 Uani H H3C2D2 -0.1387 -0.1042 -0.0376 0.669 Uani H H1C3D2 0.0315 -0.1349 -0.1090 0.396 Uani H H2C3D2 -0.0524 -0.0997 -0.2012 0.461 Uani H H3C3D2 0.0815 -0.0893 -0.1355 0.228 Uani H 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 _atom_site_aniso_type_symbol Pt 0.0497(2) 0.0537(2) 0.0308(2) -0.0034(2) 0.0165(2) -0.0026(2) Pt Zn 0.0699(8) 0.0826(9) 0.0440(6) -0.0076(7) 0.0275(6) -0.0074(6) Zn Br1 0.088(1) 0.104(1) 0.0859(8) 0.0143(8) 0.0393(8) -0.0075(7) Br Br2 0.129(1) 0.0832(8) 0.0538(6) -0.0081(8) 0.0353(7) -0.0011(6) Br PA 0.061(2) 0.056(2) 0.038(1) -0.002(1) 0.023(1) -0.001(1) P O1A 0.061(5) 0.091(5) 0.039(3) -0.025(4) 0.023(3) -0.018(3) O O2A 0.076(6) 0.127(7) 0.077(5) -0.037(5) 0.014(5) -0.027(5) O C1A 0.060(7) 0.067(7) 0.046(6) 0.001(6) 0.022(5) -0.019(5) C C2A 0.072(8) 0.094(8) 0.039(6) -0.001(7) 0.022(5) -0.010(5) C C3A 0.076(8) 0.092(8) 0.042(6) -0.015(7) 0.005(6) -0.022(6) C C4A 0.080(9) 0.075(8) 0.059(7) -0.023(7) 0.023(7) -0.020(6) C C5A 0.065(8) 0.064(7) 0.066(7) -0.012(6) 0.035(6) -0.018(5) C C6A 0.057(7) 0.056(6) 0.051(6) -0.013(5) 0.026(5) -0.014(5) C C7A 0.067(7) 0.059(6) 0.043(5) -0.011(5) 0.023(5) -0.010(4) C C8A 0.058(3) 0.065(5) 0.051(4) -0.006(3) 0.029(3) -0.011(3) C C9A 0.059(3) 0.094(5) 0.077(4) -0.009(3) 0.038(3) -0.007(3) C C10A 0.058(3) 0.125(8) 0.104(7) -0.004(3) 0.038(3) -0.011(4) C C11A 0.064(3) 0.122(8) 0.094(6) 0.011(3) 0.022(3) -0.015(5) C C12A 0.078(4) 0.103(6) 0.075(4) 0.016(4) 0.021(3) 0.000(3) C C13A 0.071(3) 0.077(5) 0.060(4) 0.003(3) 0.027(3) 0.000(3) C C14A 0.076(6) 0.053(4) 0.043(3) -0.016(4) 0.025(3) -0.004(2) C C15A 0.081(6) 0.068(4) 0.051(3) -0.009(3) 0.023(3) 0.008(2) C C16A 0.100(6) 0.084(5) 0.052(3) -0.020(4) 0.016(4) 0.013(3) C C17A 0.145(8) 0.077(6) 0.043(3) -0.043(5) 0.027(3) -0.002(2) C C18A 0.180(9) 0.068(6) 0.053(3) -0.027(5) 0.058(4) -0.009(3) C C19A 0.130(6) 0.060(4) 0.054(3) -0.011(3) 0.050(4) -0.005(2) C PB 0.056(2) 0.055(2) 0.037(1) -0.003(1) 0.017(1) -0.004(1) P O1B 0.062(4) 0.082(5) 0.046(4) -0.021(4) 0.028(3) -0.009(3) O O2B 0.086(6) 0.141(8) 0.144(8) -0.048(6) 0.056(6) -0.057(6) O C1B 0.031(6) 0.079(7) 0.045(6) -0.005(5) 0.011(5) 0.007(5) C C2B 0.065(8) 0.071(8) 0.065(7) -0.013(7) 0.019(6) -0.013(5) C C3B 0.068(9) 0.088(8) 0.090(8) 0.000(7) 0.045(7) -0.007(7) C C4B 0.075(9) 0.075(8) 0.088(8) -0.037(7) 0.036(7) -0.025(7) C C5B 0.065(8) 0.062(7) 0.075(7) -0.014(6) 0.029(6) -0.009(5) C C6B 0.054(7) 0.059(6) 0.041(5) -0.008(5) 0.020(5) -0.004(5) C C7B 0.050(7) 0.063(6) 0.053(6) -0.006(5) 0.023(5) -0.001(5) C C8B 0.066(5) 0.071(4) 0.043(3) -0.009(4) 0.018(3) -0.003(3) C C9B 0.077(5) 0.071(4) 0.071(3) -0.008(4) 0.008(3) 0.006(3) C C10B 0.119(7) 0.094(4) 0.095(5) 0.000(5) -0.013(5) 0.020(4) C C11B 0.162(8) 0.132(7) 0.078(4) 0.015(7) -0.027(5) 0.013(4) C C12B 0.156(7) 0.137(7) 0.060(3) 0.020(7) -0.023(4) -0.016(4) C C13B 0.101(6) 0.097(4) 0.050(3) 0.004(4) 0.001(3) -0.017(3) C C14B 0.072(4) 0.048(5) 0.051(4) -0.007(3) 0.025(3) -0.004(3) C C15B 0.099(5) 0.074(5) 0.060(3) 0.001(4) 0.043(3) -0.004(3) C C16B 0.119(6) 0.094(6) 0.094(4) 0.003(5) 0.068(5) -0.011(5) C C17B 0.100(5) 0.093(7) 0.123(7) 0.004(5) 0.064(5) -0.017(6) C C18B 0.084(4) 0.106(6) 0.106(5) 0.018(4) 0.036(4) -0.010(6) C C19B 0.076(4) 0.080(5) 0.067(3) 0.010(3) 0.022(3) -0.004(4) C OD1 0.130(9) 0.193(9) 0.068(4) -0.036(7) 0.007(4) -0.028(4) O ND1 0.092(9) 0.144(9) 0.064(4) -0.019(6) 0.013(4) -0.008(4) N C1D1 0.106(9) 0.126(9) 0.069(4) -0.028(5) 0.013(4) -0.001(5) C C2D1 0.379(9) 0.136(9) 0.124(9) 0.053(9) 0.019(9) 0.019(7) C C3D1 0.231(9) 0.314(9) 0.096(6) -0.171(9) -0.011(6) -0.025(8) C OD2 0.295(9) 0.318(9) 0.198(9) -0.138(9) 0.123(9) -0.141(9) O ND2 0.144(9) 0.153(9) 0.129(9) -0.019(9) 0.049(9) -0.024(8) N C1D2 0.150(9) 0.228(9) 0.154(9) -0.062(9) 0.061(9) -0.064(8) C C2D2 0.143(9) 0.909(9) 0.226(9) 0.055(9) 0.036(9) -0.119(9) C C3D2 0.296(9) 0.218(9) 0.171(9) -0.062(9) 0.120(9) -0.075(9) C # MOLECULAR GEOMETRY 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 PA 2.217(3) 1_555 1_555 no Pt O1A 2.080(5) 1_555 1_555 no Pt PB 2.219(2) 1_555 1_555 no Pt O1B 2.060(6) 1_555 1_555 no Zn Br1 2.349(2) 1_555 1_555 no Zn Br2 2.341(2) 1_555 1_555 no Zn O1A 2.014(6) 1_555 1_555 no Zn O1B 2.011(6) 1_555 1_555 no PA C7A 1.829(9) 1_555 1_555 no PA C8A 1.807(6) 1_555 1_555 no PA C14A 1.808(6) 1_555 1_555 no O1A C1A 1.362(10) 1_555 1_555 no O2A C4A 1.348(11) 1_555 1_555 no C1A C2A 1.403(12) 1_555 1_555 no C1A C6A 1.402(12) 1_555 1_555 no C2A C3A 1.398(13) 1_555 1_555 no C3A C4A 1.364(14) 1_555 1_555 no C4A C5A 1.396(12) 1_555 1_555 no C5A C6A 1.389(12) 1_555 1_555 no C6A C7A 1.502(11) 1_555 1_555 no C8A C9A 1.383(4) 1_555 1_555 no C8A C13A 1.383(4) 1_555 1_555 no C9A C10A 1.391(5) 1_555 1_555 no C10A C11A 1.362(5) 1_555 1_555 no C11A C12A 1.362(5) 1_555 1_555 no C12A C13A 1.391(5) 1_555 1_555 no PB C7B 1.800(9) 1_555 1_555 no PB C8B 1.803(6) 1_555 1_555 no PB C14B 1.819(6) 1_555 1_555 no O1B C1B 1.382(10) 1_555 1_555 no O2B C4B 1.355(12) 1_555 1_555 no C1B C2B 1.393(13) 1_555 1_555 no C1B C6B 1.361(12) 1_555 1_555 no C2B C3B 1.388(13) 1_555 1_555 no C3B C4B 1.355(14) 1_555 1_555 no C4B C5B 1.418(14) 1_555 1_555 no C5B C6B 1.358(12) 1_555 1_555 no C6B C7B 1.524(12) 1_555 1_555 no OD1 C1D1 1.190(9) 1_555 1_555 no ND1 C1D1 1.265(11) 1_555 1_555 no ND1 C2D1 1.307(15) 1_555 1_555 no ND1 C3D1 1.375(13) 1_555 1_555 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 PA Pt O1A 91.7(2) 1_555 1_555 1_555 no PA Pt PB 100.0(1) 1_555 1_555 1_555 no PA Pt O1B 167.5(2) 1_555 1_555 1_555 no O1A Pt PB 168.1(2) 1_555 1_555 1_555 no O1A Pt O1B 76.2(2) 1_555 1_555 1_555 no PB Pt O1B 92.2(2) 1_555 1_555 1_555 no Br1 Zn Br2 116.0(1) 1_555 1_555 1_555 no Br1 Zn O1A 105.7(2) 1_555 1_555 1_555 no Br1 Zn O1B 120.5(2) 1_555 1_555 1_555 no Br2 Zn O1A 123.2(2) 1_555 1_555 1_555 no Br2 Zn O1B 108.2(2) 1_555 1_555 1_555 no O1A Zn O1B 78.8(2) 1_555 1_555 1_555 no Pt PA C7A 104.4(3) 1_555 1_555 1_555 no Pt PA C8A 116.3(2) 1_555 1_555 1_555 no Pt PA C14A 117.8(2) 1_555 1_555 1_555 no C7A PA C8A 103.9(4) 1_555 1_555 1_555 no C7A PA C14A 104.0(3) 1_555 1_555 1_555 no C8A PA C14A 108.6(3) 1_555 1_555 1_555 no Pt O1A Zn 102.1(3) 1_555 1_555 1_555 no Pt O1A C1A 126.6(5) 1_555 1_555 1_555 no Zn O1A C1A 126.5(5) 1_555 1_555 1_555 no O1A C1A C2A 119.4(9) 1_555 1_555 1_555 no O1A C1A C6A 121.3(8) 1_555 1_555 1_555 no C2A C1A C6A 119.2(9) 1_555 1_555 1_555 no C1A C2A C3A 118.8(10) 1_555 1_555 1_555 no C2A C3A C4A 122.7(9) 1_555 1_555 1_555 no O2A C4A C3A 123.2(10) 1_555 1_555 1_555 no O2A C4A C5A 118.7(10) 1_555 1_555 1_555 no C3A C4A C5A 118.1(10) 1_555 1_555 1_555 no C4A C5A C6A 121.2(9) 1_555 1_555 1_555 no C1A C6A C5A 119.8(8) 1_555 1_555 1_555 no C1A C6A C7A 120.6(8) 1_555 1_555 1_555 no C5A C6A C7A 119.5(8) 1_555 1_555 1_555 no PA C7A C6A 110.2(6) 1_555 1_555 1_555 no PA C8A C9A 121.2(5) 1_555 1_555 1_555 no PA C8A C13A 118.8(5) 1_555 1_555 1_555 no C9A C8A C13A 119.3(5) 1_555 1_555 1_555 no C8A C9A C10A 120.1(4) 1_555 1_555 1_555 no C9A C10A C11A 119.6(4) 1_555 1_555 1_555 no C10A C11A C12A 121.2(6) 1_555 1_555 1_555 no C11A C12A C13A 119.6(4) 1_555 1_555 1_555 no C8A C13A C12A 120.1(4) 1_555 1_555 1_555 no PA C14A C15A 119.2(4) 1_555 1_555 1_555 no PA C14A C19A 120.8(4) 1_555 1_555 1_555 no Pt PB C7B 105.4(3) 1_555 1_555 1_555 no Pt PB C8B 115.7(2) 1_555 1_555 1_555 no Pt PB C14B 117.6(2) 1_555 1_555 1_555 no C7B PB C8B 105.9(4) 1_555 1_555 1_555 no C7B PB C14B 103.3(4) 1_555 1_555 1_555 no C8B PB C14B 107.5(3) 1_555 1_555 1_555 no Pt O1B Zn 102.9(3) 1_555 1_555 1_555 no Pt O1B C1B 128.3(5) 1_555 1_555 1_555 no Zn O1B C1B 127.4(5) 1_555 1_555 1_555 no O1B C1B C2B 115.5(9) 1_555 1_555 1_555 no O1B C1B C6B 124.9(9) 1_555 1_555 1_555 no C2B C1B C6B 119.6(9) 1_555 1_555 1_555 no C1B C2B C3B 120.4(9) 1_555 1_555 1_555 no C2B C3B C4B 119.6(10) 1_555 1_555 1_555 no O2B C4B C3B 117.6(11) 1_555 1_555 1_555 no O2B C4B C5B 122.6(10) 1_555 1_555 1_555 no C3B C4B C5B 119.7(10) 1_555 1_555 1_555 no C4B C5B C6B 120.0(9) 1_555 1_555 1_555 no C1B C6B C5B 120.7(9) 1_555 1_555 1_555 no C1B C6B C7B 120.0(8) 1_555 1_555 1_555 no C5B C6B C7B 119.2(9) 1_555 1_555 1_555 no PB C7B C6B 114.0(6) 1_555 1_555 1_555 no PB C8B C9B 119.1(5) 1_555 1_555 1_555 no PB C8B C13B 121.5(5) 1_555 1_555 1_555 no PB C14B C15B 122.9(5) 1_555 1_555 1_555 no PB C14B C19B 117.9(5) 1_555 1_555 1_555 no C1D1 ND1 C2D1 121.6(11) 1_555 1_555 1_555 no C1D1 ND1 C3D1 121.6(3) 1_555 1_555 1_555 no C2D1 ND1 C3D1 116.9(10) 1_555 1_555 1_555 no OD1 C1D1 ND1 125.7(10) 1_555 1_555 1_555 no