data_ar42sq _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H72 Cl2 P2 Pt2' _chemical_formula_sum 'C54 H72 Cl2 P2 Pt2' _chemical_formula_weight 1244.14 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'tetragonal' _symmetry_space_group_name_H-M 'I 41/a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z' '-y+3/4, x+1/4, z+1/4' 'y+1/4, -x+1/4, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' '-y+5/4, x+3/4, z+3/4' 'y+3/4, -x+3/4, z+3/4' '-x, -y, -z' 'x, y-1/2, -z' 'y-3/4, -x-1/4, -z-1/4' '-y-1/4, x-1/4, -z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' '-y+1/4, x+1/4, -z+1/4' _cell_length_a 36.0527(4) _cell_length_b 36.0527(4) _cell_length_c 20.7440(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 26963.0(7) _cell_formula_units_Z 16 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 12326 _cell_measurement_theta_min 2.53 _cell_measurement_theta_max 27.89 _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.226 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9856 _exptl_absorpt_coefficient_mu 4.299 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.3146 _exptl_absorpt_correction_T_max 0.4802 _exptl_absorpt_process_details 'Blessing, 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '1 deg. \f and \w scans' _diffrn_detector_area_resol_mean 12.8 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 50387 _diffrn_reflns_av_R_equivalents 0.0500 _diffrn_reflns_av_sigmaI/netI 0.0803 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.53 _diffrn_reflns_theta_max 27.89 _reflns_number_total 15659 _reflns_number_gt 10195 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo & Scalepack' _computing_structure_solution 'DIRDIF-96' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The crystal contains about 32 molecules of pentane solvent per unit-cell (two molecules per asymmetric unit). They are located near 0,0,1/2. The pentane molecules are severely disordered and their structure could not be modeled reliably by discrete atoms. The contribution of this solvent was thus subtracted from the diffraction data by the Squeeze procedure, using the PLATON software (A. Spek). The conventional refinement based on the solvent-free structural model (which appears well ordered at 110 K) converged at R1=0.055. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15659 _refine_ls_number_parameters 542 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0657 _refine_ls_R_factor_gt 0.0409 _refine_ls_wR_factor_ref 0.1014 _refine_ls_wR_factor_gt 0.0963 _refine_ls_goodness_of_fit_ref 0.936 _refine_ls_restrained_S_all 0.936 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.181463(5) 0.080007(5) 0.053610(11) 0.02510(7) Uani 1 1 d . . . Pt2 Pt 0.132964(5) 0.148692(5) 0.096327(11) 0.02543(7) Uani 1 1 d . . . Cl3 Cl 0.18220(3) 0.14454(3) 0.01624(7) 0.0280(3) Uani 1 1 d . . . Cl4 Cl 0.17739(3) 0.11188(3) 0.15676(7) 0.0277(3) Uani 1 1 d . . . P5 P 0.18409(3) 0.05116(3) -0.04046(8) 0.0263(3) Uani 1 1 d . . . P6 P 0.08852(3) 0.15104(3) 0.16943(8) 0.0292(4) Uani 1 1 d . . . C7 C 0.17830(12) 0.02831(13) 0.0901(3) 0.0247(12) Uani 1 1 d . . . C8 C 0.17005(12) 0.02183(14) 0.1552(3) 0.0316(14) Uani 1 1 d . . . H8 H 0.1657 0.0424 0.1828 0.038 Uiso 1 1 calc R . . C9 C 0.16810(13) -0.01408(14) 0.1806(3) 0.0350(14) Uani 1 1 d . . . H9 H 0.1626 -0.0178 0.2249 0.042 Uiso 1 1 calc R . . C10 C 0.17429(15) -0.04437(16) 0.1404(3) 0.0393(15) Uani 1 1 d . . . H10 H 0.1735 -0.0688 0.1572 0.047 Uiso 1 1 calc R . . C11 C 0.18138(14) -0.03879(14) 0.0776(3) 0.0386(16) Uani 1 1 d . . . H11 H 0.1851 -0.0597 0.0505 0.046 Uiso 1 1 calc R . . C12 C 0.18349(12) -0.00298(13) 0.0503(3) 0.0291(13) Uani 1 1 d . . . C13 C 0.19250(13) 0.00249(13) -0.0198(3) 0.0306(14) Uani 1 1 d . . . H13A H 0.1767 -0.0138 -0.0466 0.037 Uiso 1 1 calc R . . H13B H 0.2188 -0.0039 -0.0280 0.037 Uiso 1 1 calc R . . C14 C 0.22408(13) 0.06326(14) -0.0936(3) 0.0314(14) Uani 1 1 d . . . C15 C 0.21882(14) 0.10002(14) -0.1297(3) 0.0343(14) Uani 1 1 d . . . H15A H 0.2136 0.1200 -0.0983 0.041 Uiso 1 1 calc R . . H15B H 0.1972 0.0980 -0.1590 0.041 Uiso 1 1 calc R . . C16 C 0.25360(16) 0.11004(17) -0.1690(3) 0.0452(16) Uani 1 1 d . . . H16 H 0.2496 0.1340 -0.1923 0.054 Uiso 1 1 calc R . . C17 C 0.26151(16) 0.07931(17) -0.2173(3) 0.0480(17) Uani 1 1 d . . . H17A H 0.2839 0.0856 -0.2427 0.058 Uiso 1 1 calc R . . H17B H 0.2404 0.0769 -0.2475 0.058 Uiso 1 1 calc R . . C18 C 0.26767(14) 0.04202(16) -0.1815(3) 0.0429(16) Uani 1 1 d . . . H18 H 0.2729 0.0220 -0.2137 0.052 Uiso 1 1 calc R . . C19 C 0.30164(16) 0.04625(18) -0.1357(3) 0.0498(18) Uani 1 1 d . . . H19A H 0.3059 0.0228 -0.1119 0.060 Uiso 1 1 calc R . . H19B H 0.3242 0.0520 -0.1610 0.060 Uiso 1 1 calc R . . C20 C 0.29346(15) 0.07765(18) -0.0886(3) 0.0473(17) Uani 1 1 d . . . H20 H 0.3150 0.0806 -0.0588 0.057 Uiso 1 1 calc R . . C21 C 0.25827(13) 0.06738(15) -0.0483(3) 0.0350(14) Uani 1 1 d . . . H21A H 0.2626 0.0438 -0.0250 0.042 Uiso 1 1 calc R . . H21B H 0.2534 0.0870 -0.0160 0.042 Uiso 1 1 calc R . . C22 C 0.23327(13) 0.03174(13) -0.1425(3) 0.0309(14) Uani 1 1 d . . . H22A H 0.2377 0.0083 -0.1190 0.037 Uiso 1 1 calc R . . H22B H 0.2120 0.0280 -0.1719 0.037 Uiso 1 1 calc R . . C23 C 0.28703(17) 0.11362(18) -0.1233(4) 0.057(2) Uani 1 1 d . . . H23A H 0.3094 0.1203 -0.1483 0.068 Uiso 1 1 calc R . . H23B H 0.2823 0.1336 -0.0916 0.068 Uiso 1 1 calc R . . C24 C 0.13872(13) 0.05283(13) -0.0831(3) 0.0297(13) Uani 1 1 d . . . C25 C 0.14003(13) 0.03509(13) -0.1508(3) 0.0289(13) Uani 1 1 d . . . H25A H 0.1486 0.0091 -0.1473 0.035 Uiso 1 1 calc R . . H25B H 0.1578 0.0488 -0.1782 0.035 Uiso 1 1 calc R . . C26 C 0.10105(13) 0.03614(14) -0.1818(3) 0.0326(14) Uani 1 1 d . . . H26 H 0.1023 0.0242 -0.2253 0.039 Uiso 1 1 calc R . . C27 C 0.08892(15) 0.07662(15) -0.1897(3) 0.0413(16) Uani 1 1 d . . . H27A H 0.0644 0.0778 -0.2112 0.050 Uiso 1 1 calc R . . H27B H 0.1071 0.0902 -0.2166 0.050 Uiso 1 1 calc R . . C28 C 0.08659(14) 0.09427(15) -0.1219(3) 0.0389(15) Uani 1 1 d . . . H28 H 0.0781 0.1206 -0.1259 0.047 Uiso 1 1 calc R . . C29 C 0.05876(14) 0.07245(15) -0.0790(3) 0.0448(17) Uani 1 1 d . . . H29A H 0.0573 0.0841 -0.0359 0.054 Uiso 1 1 calc R . . H29B H 0.0338 0.0732 -0.0987 0.054 Uiso 1 1 calc R . . C30 C 0.07131(13) 0.03290(15) -0.0726(3) 0.0352(14) Uani 1 1 d . . . H30 H 0.0534 0.0189 -0.0451 0.042 Uiso 1 1 calc R . . C31 C 0.11004(14) 0.03203(14) -0.0417(3) 0.0365(15) Uani 1 1 d . . . H31A H 0.1089 0.0435 0.0016 0.044 Uiso 1 1 calc R . . H31B H 0.1180 0.0059 -0.0363 0.044 Uiso 1 1 calc R . . C32 C 0.12487(13) 0.09341(13) -0.0890(3) 0.0324(14) Uani 1 1 d . . . H32A H 0.1231 0.1047 -0.0457 0.039 Uiso 1 1 calc R . . H32B H 0.1428 0.1081 -0.1147 0.039 Uiso 1 1 calc R . . C33 C 0.07374(14) 0.01464(15) -0.1396(3) 0.0394(15) Uani 1 1 d . . . H33A H 0.0821 -0.0114 -0.1351 0.047 Uiso 1 1 calc R . . H33B H 0.0489 0.0145 -0.1601 0.047 Uiso 1 1 calc R . . C34 C 0.09744(13) 0.17807(12) 0.0417(3) 0.0275(13) Uani 1 1 d . . . C35 C 0.10281(14) 0.18335(13) -0.0243(3) 0.0324(14) Uani 1 1 d . . . H35 H 0.1244 0.1734 -0.0441 0.039 Uiso 1 1 calc R . . C36 C 0.07721(15) 0.20299(15) -0.0622(3) 0.0450(17) Uani 1 1 d . . . H36 H 0.0820 0.2068 -0.1067 0.054 Uiso 1 1 calc R . . C37 C 0.04511(15) 0.21684(15) -0.0350(4) 0.0420(16) Uani 1 1 d . . . H37 H 0.0276 0.2297 -0.0609 0.050 Uiso 1 1 calc R . . C38 C 0.03864(14) 0.21186(14) 0.0301(4) 0.0405(16) Uani 1 1 d . . . H38 H 0.0165 0.2214 0.0488 0.049 Uiso 1 1 calc R . . C39 C 0.06465(13) 0.19272(12) 0.0695(3) 0.0294(13) Uani 1 1 d . . . C40 C 0.05917(14) 0.18858(14) 0.1400(3) 0.0377(16) Uani 1 1 d . . . H40A H 0.0328 0.1830 0.1493 0.045 Uiso 1 1 calc R . . H40B H 0.0657 0.2120 0.1621 0.045 Uiso 1 1 calc R . . C41 C 0.05974(13) 0.10821(13) 0.1695(3) 0.0299(14) Uani 1 1 d . . . C42 C 0.02810(14) 0.10887(14) 0.2203(3) 0.0402(16) Uani 1 1 d . . . H42A H 0.0388 0.1100 0.2642 0.048 Uiso 1 1 calc R . . H42B H 0.0124 0.1311 0.2137 0.048 Uiso 1 1 calc R . . C43 C 0.00448(14) 0.07347(15) 0.2130(3) 0.0419(17) Uani 1 1 d . . . H43 H -0.0163 0.0741 0.2450 0.050 Uiso 1 1 calc R . . C44 C 0.03007(14) 0.03968(15) 0.2278(3) 0.0421(16) Uani 1 1 d . . . H44A H 0.0410 0.0423 0.2713 0.051 Uiso 1 1 calc R . . H44B H 0.0154 0.0165 0.2268 0.051 Uiso 1 1 calc R . . C45 C 0.06071(13) 0.03799(14) 0.1775(3) 0.0364(15) Uani 1 1 d . . . H45 H 0.0767 0.0159 0.1861 0.044 Uiso 1 1 calc R . . C46 C 0.04431(14) 0.03488(13) 0.1104(3) 0.0396(16) Uani 1 1 d . . . H46A H 0.0295 0.0118 0.1071 0.048 Uiso 1 1 calc R . . H46B H 0.0646 0.0335 0.0782 0.048 Uiso 1 1 calc R . . C47 C 0.01938(14) 0.06873(14) 0.0955(3) 0.0419(16) Uani 1 1 d . . . H47 H 0.0085 0.0666 0.0513 0.050 Uiso 1 1 calc R . . C48 C 0.04324(13) 0.10426(14) 0.1011(3) 0.0355(15) Uani 1 1 d . . . H48A H 0.0636 0.1033 0.0691 0.043 Uiso 1 1 calc R . . H48B H 0.0277 0.1262 0.0912 0.043 Uiso 1 1 calc R . . C49 C 0.08463(13) 0.07342(13) 0.1809(3) 0.0345(14) Uani 1 1 d . . . H49A H 0.1043 0.0724 0.1477 0.041 Uiso 1 1 calc R . . H49B H 0.0967 0.0751 0.2237 0.041 Uiso 1 1 calc R . . C50 C -0.01130(14) 0.07090(15) 0.1464(3) 0.0397(16) Uani 1 1 d . . . H50A H -0.0270 0.0929 0.1379 0.048 Uiso 1 1 calc R . . H50B H -0.0272 0.0486 0.1433 0.048 Uiso 1 1 calc R . . C51 C 0.10293(14) 0.16653(14) 0.2529(3) 0.0343(14) Uani 1 1 d . . . C52 C 0.11673(15) 0.13380(14) 0.2949(3) 0.0365(15) Uani 1 1 d . . . H52A H 0.0963 0.1159 0.3017 0.044 Uiso 1 1 calc R . . H52B H 0.1373 0.1208 0.2727 0.044 Uiso 1 1 calc R . . C53 C 0.13012(16) 0.14846(16) 0.3596(4) 0.0484(17) Uani 1 1 d . . . H53 H 0.1392 0.1271 0.3861 0.058 Uiso 1 1 calc R . . C54 C 0.09769(18) 0.16782(17) 0.3963(3) 0.0513(18) Uani 1 1 d . . . H54A H 0.0772 0.1501 0.4038 0.062 Uiso 1 1 calc R . . H54B H 0.1064 0.1771 0.4386 0.062 Uiso 1 1 calc R . . C55 C 0.08432(17) 0.20046(16) 0.3537(3) 0.0459(17) Uani 1 1 d . . . H55 H 0.0632 0.2131 0.3759 0.055 Uiso 1 1 calc R . . C56 C 0.11584(16) 0.22842(16) 0.3451(3) 0.0480(17) Uani 1 1 d . . . H56A H 0.1246 0.2372 0.3877 0.058 Uiso 1 1 calc R . . H56B H 0.1070 0.2501 0.3201 0.058 Uiso 1 1 calc R . . C57 C 0.14775(15) 0.20896(15) 0.3088(3) 0.0432(16) Uani 1 1 d . . . H57 H 0.1684 0.2271 0.3018 0.052 Uiso 1 1 calc R . . C58 C 0.13478(15) 0.19455(14) 0.2439(3) 0.0335(14) Uani 1 1 d . . . H58A H 0.1557 0.1824 0.2214 0.040 Uiso 1 1 calc R . . H58B H 0.1262 0.2155 0.2170 0.040 Uiso 1 1 calc R . . C59 C 0.07080(14) 0.18591(14) 0.2892(3) 0.0360(15) Uani 1 1 d . . . H59A H 0.0612 0.2067 0.2630 0.043 Uiso 1 1 calc R . . H59B H 0.0503 0.1681 0.2962 0.043 Uiso 1 1 calc R . . C60 C 0.16225(17) 0.17630(17) 0.3509(3) 0.0517(18) Uani 1 1 d . . . H60A H 0.1835 0.1641 0.3295 0.062 Uiso 1 1 calc R . . H60B H 0.1706 0.1856 0.3934 0.062 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01911(10) 0.02079(10) 0.03541(15) -0.00437(9) 0.00041(9) 0.00043(7) Pt2 0.01928(10) 0.01921(10) 0.03779(16) -0.00310(9) 0.00059(9) 0.00042(7) Cl3 0.0227(6) 0.0220(6) 0.0394(9) -0.0046(6) 0.0017(6) -0.0016(5) Cl4 0.0214(6) 0.0261(6) 0.0357(9) -0.0057(6) -0.0013(6) 0.0028(5) P5 0.0205(6) 0.0219(6) 0.0365(10) -0.0060(6) 0.0017(6) 0.0009(5) P6 0.0219(7) 0.0206(6) 0.0452(11) -0.0028(7) 0.0037(7) 0.0012(5) C7 0.020(2) 0.027(3) 0.026(4) 0.000(2) 0.000(2) 0.0048(19) C8 0.017(2) 0.027(3) 0.050(4) -0.002(3) -0.009(3) -0.001(2) C9 0.025(3) 0.036(3) 0.044(4) 0.004(3) -0.003(3) -0.001(2) C10 0.045(3) 0.035(3) 0.038(5) 0.011(3) -0.008(3) -0.006(3) C11 0.036(3) 0.022(3) 0.058(5) 0.001(3) -0.009(3) -0.004(2) C12 0.018(2) 0.026(3) 0.043(4) -0.003(3) -0.001(3) -0.0018(19) C13 0.022(3) 0.022(3) 0.047(4) -0.005(3) -0.001(3) -0.0027(19) C14 0.020(2) 0.032(3) 0.042(4) -0.005(3) 0.006(3) -0.002(2) C15 0.034(3) 0.031(3) 0.038(4) -0.011(3) 0.004(3) 0.000(2) C16 0.046(4) 0.047(4) 0.042(5) -0.003(3) 0.010(3) -0.011(3) C17 0.039(3) 0.066(4) 0.039(4) -0.020(4) 0.013(3) -0.017(3) C18 0.026(3) 0.049(4) 0.054(5) -0.016(3) 0.013(3) -0.006(3) C19 0.033(3) 0.064(4) 0.052(5) -0.010(4) 0.007(3) 0.000(3) C20 0.021(3) 0.073(5) 0.048(5) -0.015(4) 0.004(3) -0.009(3) C21 0.026(3) 0.040(3) 0.040(4) -0.019(3) -0.002(3) -0.004(2) C22 0.021(2) 0.026(3) 0.046(4) -0.006(3) -0.001(3) 0.000(2) C23 0.046(4) 0.055(4) 0.069(6) -0.021(4) 0.018(4) -0.017(3) C24 0.024(3) 0.024(3) 0.041(4) -0.001(3) 0.000(3) 0.000(2) C25 0.030(3) 0.025(3) 0.032(4) -0.010(3) 0.002(3) 0.008(2) C26 0.022(3) 0.036(3) 0.040(4) -0.018(3) -0.004(3) -0.001(2) C27 0.033(3) 0.040(3) 0.051(5) -0.010(3) -0.003(3) 0.003(2) C28 0.032(3) 0.035(3) 0.050(5) -0.009(3) -0.002(3) 0.014(2) C29 0.024(3) 0.046(3) 0.064(5) -0.025(3) -0.005(3) 0.010(2) C30 0.019(3) 0.045(3) 0.042(4) 0.000(3) 0.001(3) -0.002(2) C31 0.036(3) 0.032(3) 0.042(4) -0.005(3) 0.005(3) -0.010(2) C32 0.028(3) 0.029(3) 0.040(4) -0.007(3) -0.002(3) 0.004(2) C33 0.028(3) 0.043(3) 0.048(5) -0.008(3) -0.007(3) 0.002(2) C34 0.022(2) 0.016(2) 0.045(4) -0.005(2) -0.007(3) -0.0018(18) C35 0.027(3) 0.024(3) 0.046(4) -0.007(3) 0.001(3) -0.002(2) C36 0.042(3) 0.033(3) 0.060(5) 0.001(3) -0.010(3) 0.001(3) C37 0.029(3) 0.032(3) 0.065(5) 0.006(3) -0.008(3) 0.006(2) C38 0.025(3) 0.025(3) 0.072(5) 0.002(3) -0.005(3) 0.008(2) C39 0.030(3) 0.015(2) 0.042(4) -0.001(2) 0.004(3) -0.002(2) C40 0.021(3) 0.024(3) 0.068(5) -0.003(3) 0.000(3) 0.005(2) C41 0.018(2) 0.022(3) 0.050(4) 0.006(3) -0.007(3) 0.0027(19) C42 0.033(3) 0.026(3) 0.062(5) 0.009(3) 0.018(3) -0.002(2) C43 0.026(3) 0.038(3) 0.061(5) -0.002(3) 0.019(3) -0.013(2) C44 0.034(3) 0.035(3) 0.057(5) 0.007(3) 0.002(3) -0.010(2) C45 0.021(3) 0.030(3) 0.058(5) -0.002(3) -0.002(3) -0.002(2) C46 0.024(3) 0.023(3) 0.072(5) -0.007(3) 0.007(3) -0.006(2) C47 0.026(3) 0.032(3) 0.067(5) 0.000(3) 0.000(3) -0.006(2) C48 0.021(3) 0.032(3) 0.053(5) -0.001(3) 0.005(3) 0.003(2) C49 0.024(3) 0.026(3) 0.053(5) -0.001(3) -0.003(3) -0.002(2) C50 0.029(3) 0.035(3) 0.056(5) 0.004(3) -0.001(3) -0.004(2) C51 0.032(3) 0.034(3) 0.036(4) -0.006(3) 0.004(3) -0.006(2) C52 0.035(3) 0.030(3) 0.045(4) -0.007(3) 0.003(3) -0.003(2) C53 0.045(4) 0.042(3) 0.059(5) -0.007(3) -0.002(3) 0.003(3) C54 0.058(4) 0.054(4) 0.041(5) -0.013(3) 0.003(3) 0.002(3) C55 0.049(4) 0.044(4) 0.044(5) -0.011(3) 0.010(3) 0.005(3) C56 0.051(4) 0.042(3) 0.051(5) -0.019(3) 0.003(3) 0.000(3) C57 0.039(3) 0.036(3) 0.054(5) -0.012(3) 0.007(3) -0.007(3) C58 0.043(3) 0.028(3) 0.030(4) -0.007(3) 0.005(3) -0.004(2) C59 0.034(3) 0.028(3) 0.046(4) -0.003(3) 0.006(3) 0.004(2) C60 0.055(4) 0.052(4) 0.048(5) -0.011(3) 0.000(4) 0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C7 2.015(5) . ? Pt1 P5 2.2133(15) . ? Pt1 Cl4 2.4331(14) . ? Pt1 Cl3 2.4524(12) . ? Pt1 Pt2 3.1583(3) . ? Pt2 C34 2.012(5) . ? Pt2 P6 2.2077(14) . ? Pt2 Cl4 2.4286(12) . ? Pt2 Cl3 2.4358(13) . ? P5 C13 1.832(5) . ? P5 C24 1.861(5) . ? P5 C14 1.866(5) . ? P6 C40 1.823(5) . ? P6 C41 1.860(5) . ? P6 C51 1.892(6) . ? C7 C8 1.402(7) . ? C7 C12 1.411(7) . ? C8 C9 1.400(7) . ? C8 H8 0.9500 . ? C9 C10 1.393(8) . ? C9 H9 0.9500 . ? C10 C11 1.342(8) . ? C10 H10 0.9500 . ? C11 C12 1.412(7) . ? C11 H11 0.9500 . ? C12 C13 1.502(8) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.534(7) . ? C14 C21 1.557(7) . ? C14 C22 1.560(7) . ? C15 C16 1.539(7) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.520(8) . ? C16 C23 1.539(9) . ? C16 H16 1.0000 . ? C17 C18 1.552(9) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C22 1.526(7) . ? C18 C19 1.557(8) . ? C18 H18 1.0000 . ? C19 C20 1.524(8) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C23 1.501(9) . ? C20 C21 1.564(7) . ? C20 H20 1.0000 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C31 1.539(7) . ? C24 C25 1.543(7) . ? C24 C32 1.551(6) . ? C25 C26 1.547(7) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C33 1.529(8) . ? C26 C27 1.532(7) . ? C26 H26 1.0000 . ? C27 C28 1.547(8) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C32 1.539(7) . ? C28 C29 1.555(8) . ? C28 H28 1.0000 . ? C29 C30 1.501(7) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.537(7) . ? C30 C33 1.540(8) . ? C30 H30 1.0000 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.395(8) . ? C34 C39 1.418(7) . ? C35 C36 1.404(8) . ? C35 H35 0.9500 . ? C36 C37 1.380(8) . ? C36 H36 0.9500 . ? C37 C38 1.382(8) . ? C37 H37 0.9500 . ? C38 C39 1.422(7) . ? C38 H38 0.9500 . ? C39 C40 1.484(8) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C48 1.546(8) . ? C41 C42 1.553(7) . ? C41 C49 1.560(6) . ? C42 C43 1.542(7) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C50 1.497(8) . ? C43 C44 1.559(8) . ? C43 H43 1.0000 . ? C44 C45 1.521(8) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.518(8) . ? C45 C49 1.543(7) . ? C45 H45 1.0000 . ? C46 C47 1.547(7) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C50 1.531(8) . ? C47 C48 1.547(7) . ? C47 H47 1.0000 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C58 1.541(7) . ? C51 C59 1.549(7) . ? C51 C52 1.550(8) . ? C52 C53 1.521(8) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C60 1.543(8) . ? C53 C54 1.561(8) . ? C53 H53 1.0000 . ? C54 C55 1.550(8) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C59 1.516(8) . ? C55 C56 1.530(8) . ? C55 H55 1.0000 . ? C56 C57 1.544(8) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.516(8) . ? C57 C60 1.557(8) . ? C57 H57 1.0000 . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 Pt1 P5 84.23(16) . . ? C7 Pt1 Cl4 95.89(16) . . ? P5 Pt1 Cl4 178.98(4) . . ? C7 Pt1 Cl3 175.47(15) . . ? P5 Pt1 Cl3 99.59(5) . . ? Cl4 Pt1 Cl3 80.25(4) . . ? C7 Pt1 Pt2 126.04(14) . . ? P5 Pt1 Pt2 129.75(3) . . ? Cl4 Pt1 Pt2 49.43(3) . . ? Cl3 Pt1 Pt2 49.52(3) . . ? C34 Pt2 P6 84.55(17) . . ? C34 Pt2 Cl4 176.77(17) . . ? P6 Pt2 Cl4 98.34(5) . . ? C34 Pt2 Cl3 96.42(17) . . ? P6 Pt2 Cl3 178.63(4) . . ? Cl4 Pt2 Cl3 80.67(4) . . ? C34 Pt2 Pt1 127.37(16) . . ? P6 Pt2 Pt1 128.65(3) . . ? Cl4 Pt2 Pt1 49.55(3) . . ? Cl3 Pt2 Pt1 49.98(3) . . ? Pt2 Cl3 Pt1 80.49(4) . . ? Pt2 Cl4 Pt1 81.02(4) . . ? C13 P5 C24 106.7(2) . . ? C13 P5 C14 103.6(2) . . ? C24 P5 C14 113.0(3) . . ? C13 P5 Pt1 104.5(2) . . ? C24 P5 Pt1 111.49(18) . . ? C14 P5 Pt1 116.34(18) . . ? C40 P6 C41 107.0(2) . . ? C40 P6 C51 104.3(3) . . ? C41 P6 C51 113.4(3) . . ? C40 P6 Pt2 102.7(2) . . ? C41 P6 Pt2 111.94(19) . . ? C51 P6 Pt2 116.14(17) . . ? C8 C7 C12 117.3(5) . . ? C8 C7 Pt1 121.9(4) . . ? C12 C7 Pt1 120.8(4) . . ? C9 C8 C7 121.8(5) . . ? C9 C8 H8 119.1 . . ? C7 C8 H8 119.1 . . ? C10 C9 C8 119.4(6) . . ? C10 C9 H9 120.3 . . ? C8 C9 H9 120.3 . . ? C11 C10 C9 119.7(5) . . ? C11 C10 H10 120.2 . . ? C9 C10 H10 120.2 . . ? C10 C11 C12 122.5(6) . . ? C10 C11 H11 118.8 . . ? C12 C11 H11 118.8 . . ? C7 C12 C11 119.3(6) . . ? C7 C12 C13 119.4(5) . . ? C11 C12 C13 121.3(5) . . ? C12 C13 P5 108.4(4) . . ? C12 C13 H13A 110.0 . . ? P5 C13 H13A 110.0 . . ? C12 C13 H13B 110.0 . . ? P5 C13 H13B 110.0 . . ? H13A C13 H13B 108.4 . . ? C15 C14 C21 108.1(4) . . ? C15 C14 C22 109.7(5) . . ? C21 C14 C22 107.1(4) . . ? C15 C14 P5 113.2(3) . . ? C21 C14 P5 106.1(4) . . ? C22 C14 P5 112.2(3) . . ? C14 C15 C16 111.2(4) . . ? C14 C15 H15A 109.4 . . ? C16 C15 H15A 109.4 . . ? C14 C15 H15B 109.4 . . ? C16 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? C17 C16 C23 108.7(5) . . ? C17 C16 C15 109.3(5) . . ? C23 C16 C15 109.3(5) . . ? C17 C16 H16 109.8 . . ? C23 C16 H16 109.8 . . ? C15 C16 H16 109.8 . . ? C16 C17 C18 110.1(5) . . ? C16 C17 H17A 109.6 . . ? C18 C17 H17A 109.6 . . ? C16 C17 H17B 109.6 . . ? C18 C17 H17B 109.6 . . ? H17A C17 H17B 108.2 . . ? C22 C18 C17 110.3(4) . . ? C22 C18 C19 109.9(5) . . ? C17 C18 C19 108.6(5) . . ? C22 C18 H18 109.3 . . ? C17 C18 H18 109.3 . . ? C19 C18 H18 109.3 . . ? C20 C19 C18 108.1(5) . . ? C20 C19 H19A 110.1 . . ? C18 C19 H19A 110.1 . . ? C20 C19 H19B 110.1 . . ? C18 C19 H19B 110.1 . . ? H19A C19 H19B 108.4 . . ? C23 C20 C19 111.4(6) . . ? C23 C20 C21 109.6(5) . . ? C19 C20 C21 108.9(5) . . ? C23 C20 H20 109.0 . . ? C19 C20 H20 109.0 . . ? C21 C20 H20 109.0 . . ? C14 C21 C20 110.0(5) . . ? C14 C21 H21A 109.7 . . ? C20 C21 H21A 109.7 . . ? C14 C21 H21B 109.7 . . ? C20 C21 H21B 109.7 . . ? H21A C21 H21B 108.2 . . ? C18 C22 C14 109.9(4) . . ? C18 C22 H22A 109.7 . . ? C14 C22 H22A 109.7 . . ? C18 C22 H22B 109.7 . . ? C14 C22 H22B 109.7 . . ? H22A C22 H22B 108.2 . . ? C20 C23 C16 110.1(5) . . ? C20 C23 H23A 109.6 . . ? C16 C23 H23A 109.6 . . ? C20 C23 H23B 109.6 . . ? C16 C23 H23B 109.6 . . ? H23A C23 H23B 108.2 . . ? C31 C24 C25 109.0(4) . . ? C31 C24 C32 106.7(4) . . ? C25 C24 C32 109.2(5) . . ? C31 C24 P5 108.0(4) . . ? C25 C24 P5 113.1(3) . . ? C32 C24 P5 110.6(3) . . ? C24 C25 C26 109.9(4) . . ? C24 C25 H25A 109.7 . . ? C26 C25 H25A 109.7 . . ? C24 C25 H25B 109.7 . . ? C26 C25 H25B 109.7 . . ? H25A C25 H25B 108.2 . . ? C33 C26 C27 111.1(4) . . ? C33 C26 C25 109.5(5) . . ? C27 C26 C25 109.1(4) . . ? C33 C26 H26 109.0 . . ? C27 C26 H26 109.0 . . ? C25 C26 H26 109.0 . . ? C26 C27 C28 108.1(5) . . ? C26 C27 H27A 110.1 . . ? C28 C27 H27A 110.1 . . ? C26 C27 H27B 110.1 . . ? C28 C27 H27B 110.1 . . ? H27A C27 H27B 108.4 . . ? C32 C28 C27 110.2(4) . . ? C32 C28 C29 108.4(5) . . ? C27 C28 C29 110.3(5) . . ? C32 C28 H28 109.3 . . ? C27 C28 H28 109.3 . . ? C29 C28 H28 109.3 . . ? C30 C29 C28 109.7(4) . . ? C30 C29 H29A 109.7 . . ? C28 C29 H29A 109.7 . . ? C30 C29 H29B 109.7 . . ? C28 C29 H29B 109.7 . . ? H29A C29 H29B 108.2 . . ? C29 C30 C31 109.3(4) . . ? C29 C30 C33 110.1(5) . . ? C31 C30 C33 108.4(4) . . ? C29 C30 H30 109.7 . . ? C31 C30 H30 109.7 . . ? C33 C30 H30 109.7 . . ? C24 C31 C30 111.5(5) . . ? C24 C31 H31A 109.3 . . ? C30 C31 H31A 109.3 . . ? C24 C31 H31B 109.3 . . ? C30 C31 H31B 109.3 . . ? H31A C31 H31B 108.0 . . ? C28 C32 C24 110.1(4) . . ? C28 C32 H32A 109.7 . . ? C24 C32 H32A 109.6 . . ? C28 C32 H32B 109.6 . . ? C24 C32 H32B 109.6 . . ? H32A C32 H32B 108.2 . . ? C26 C33 C30 109.7(4) . . ? C26 C33 H33A 109.7 . . ? C30 C33 H33A 109.7 . . ? C26 C33 H33B 109.7 . . ? C30 C33 H33B 109.7 . . ? H33A C33 H33B 108.2 . . ? C35 C34 C39 117.7(5) . . ? C35 C34 Pt2 122.4(4) . . ? C39 C34 Pt2 119.8(4) . . ? C36 C35 C34 121.7(5) . . ? C36 C35 H35 119.1 . . ? C34 C35 H35 119.1 . . ? C37 C36 C35 120.4(6) . . ? C37 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C38 C37 C36 119.5(6) . . ? C38 C37 H37 120.2 . . ? C36 C37 H37 120.2 . . ? C37 C38 C39 120.9(5) . . ? C37 C38 H38 119.6 . . ? C39 C38 H38 119.6 . . ? C34 C39 C38 119.8(6) . . ? C34 C39 C40 118.4(5) . . ? C38 C39 C40 121.9(5) . . ? C39 C40 P6 109.1(4) . . ? C39 C40 H40A 109.9 . . ? P6 C40 H40A 109.9 . . ? C39 C40 H40B 109.9 . . ? P6 C40 H40B 109.9 . . ? H40A C40 H40B 108.3 . . ? C48 C41 C42 110.0(4) . . ? C48 C41 C49 106.6(4) . . ? C42 C41 C49 109.4(4) . . ? C48 C41 P6 106.9(4) . . ? C42 C41 P6 113.4(4) . . ? C49 C41 P6 110.3(3) . . ? C43 C42 C41 109.1(5) . . ? C43 C42 H42A 109.9 . . ? C41 C42 H42A 109.9 . . ? C43 C42 H42B 109.9 . . ? C41 C42 H42B 109.9 . . ? H42A C42 H42B 108.3 . . ? C50 C43 C42 110.6(5) . . ? C50 C43 C44 111.0(5) . . ? C42 C43 C44 107.5(4) . . ? C50 C43 H43 109.3 . . ? C42 C43 H43 109.3 . . ? C44 C43 H43 109.3 . . ? C45 C44 C43 109.1(5) . . ? C45 C44 H44A 109.9 . . ? C43 C44 H44A 109.9 . . ? C45 C44 H44B 109.9 . . ? C43 C44 H44B 109.9 . . ? H44A C44 H44B 108.3 . . ? C46 C45 C44 110.5(4) . . ? C46 C45 C49 108.7(5) . . ? C44 C45 C49 110.0(5) . . ? C46 C45 H45 109.2 . . ? C44 C45 H45 109.2 . . ? C49 C45 H45 109.2 . . ? C45 C46 C47 110.5(5) . . ? C45 C46 H46A 109.5 . . ? C47 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? C47 C46 H46B 109.5 . . ? H46A C46 H46B 108.1 . . ? C50 C47 C46 108.8(5) . . ? C50 C47 C48 107.9(5) . . ? C46 C47 C48 108.4(4) . . ? C50 C47 H47 110.5 . . ? C46 C47 H47 110.5 . . ? C48 C47 H47 110.5 . . ? C41 C48 C47 111.0(5) . . ? C41 C48 H48A 109.4 . . ? C47 C48 H48A 109.4 . . ? C41 C48 H48B 109.4 . . ? C47 C48 H48B 109.4 . . ? H48A C48 H48B 108.0 . . ? C45 C49 C41 109.7(4) . . ? C45 C49 H49A 109.7 . . ? C41 C49 H49A 109.7 . . ? C45 C49 H49B 109.7 . . ? C41 C49 H49B 109.7 . . ? H49A C49 H49B 108.2 . . ? C43 C50 C47 111.4(5) . . ? C43 C50 H50A 109.3 . . ? C47 C50 H50A 109.3 . . ? C43 C50 H50B 109.3 . . ? C47 C50 H50B 109.3 . . ? H50A C50 H50B 108.0 . . ? C58 C51 C59 108.7(4) . . ? C58 C51 C52 109.1(4) . . ? C59 C51 C52 108.0(5) . . ? C58 C51 P6 106.7(4) . . ? C59 C51 P6 111.9(4) . . ? C52 C51 P6 112.2(4) . . ? C53 C52 C51 109.5(5) . . ? C53 C52 H52A 109.8 . . ? C51 C52 H52A 109.8 . . ? C53 C52 H52B 109.8 . . ? C51 C52 H52B 109.8 . . ? H52A C52 H52B 108.2 . . ? C52 C53 C60 111.2(6) . . ? C52 C53 C54 110.4(5) . . ? C60 C53 C54 109.2(5) . . ? C52 C53 H53 108.7 . . ? C60 C53 H53 108.7 . . ? C54 C53 H53 108.7 . . ? C55 C54 C53 107.1(5) . . ? C55 C54 H54A 110.3 . . ? C53 C54 H54A 110.3 . . ? C55 C54 H54B 110.3 . . ? C53 C54 H54B 110.3 . . ? H54A C54 H54B 108.6 . . ? C59 C55 C56 111.3(5) . . ? C59 C55 C54 109.9(5) . . ? C56 C55 C54 109.6(5) . . ? C59 C55 H55 108.6 . . ? C56 C55 H55 108.6 . . ? C54 C55 H55 108.6 . . ? C55 C56 C57 108.1(5) . . ? C55 C56 H56A 110.1 . . ? C57 C56 H56A 110.1 . . ? C55 C56 H56B 110.1 . . ? C57 C56 H56B 110.1 . . ? H56A C56 H56B 108.4 . . ? C58 C57 C56 111.0(5) . . ? C58 C57 C60 110.0(5) . . ? C56 C57 C60 108.7(5) . . ? C58 C57 H57 109.0 . . ? C56 C57 H57 109.0 . . ? C60 C57 H57 109.0 . . ? C57 C58 C51 110.3(5) . . ? C57 C58 H58A 109.6 . . ? C51 C58 H58A 109.6 . . ? C57 C58 H58B 109.6 . . ? C51 C58 H58B 109.6 . . ? H58A C58 H58B 108.1 . . ? C55 C59 C51 110.2(5) . . ? C55 C59 H59A 109.6 . . ? C51 C59 H59A 109.6 . . ? C55 C59 H59B 109.6 . . ? C51 C59 H59B 109.6 . . ? H59A C59 H59B 108.1 . . ? C53 C60 C57 107.8(5) . . ? C53 C60 H60A 110.1 . . ? C57 C60 H60A 110.1 . . ? C53 C60 H60B 110.1 . . ? C57 C60 H60B 110.1 . . ? H60A C60 H60B 108.5 . . ? # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.009 -0.014 0.472 10053 1352 ' ' _platon_squeeze_details ; ; _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 27.89 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 1.206 _refine_diff_density_min -0.984 _refine_diff_density_rms 0.143