# Copyright The Royal Society of Chemistry, 1998. data_exw27 _audit_creation_date 97-00-25 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ? #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum 'C51 H44.02 Cl1.22 P2 Pt' #ActaC _chemical_formula_weight 957.21 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal_DIFDAT_ABSORB_SORTRF_ADDREF #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 10.910(3) #ActaC _cell_length_b 22.913(4) #ActaC _cell_length_c 16.877(4) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 100.28(2) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 4151.2(17) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 193 #ActaC _cell_measurement_reflns_used 25 #ActaC _cell_measurement_theta_min 30 #ActaC _cell_measurement_theta_max 37 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_21/n #ActaC _symmetry_space_group_name_Hall -p_2yn #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description trapazoidal #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max .12 #ActaC _exptl_crystal_size_mid .09 #ActaC _exptl_crystal_size_min .06 #ActaC _exptl_crystal_density_diffrn 1.531 #ActaC _exptl_crystal_density_meas 'not measured' #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1915.04 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 8.03 #ActaC _exptl_absorpt_correction_type analytical #ActaC _exptl_absorpt_correction_T_min .519 #ActaC _exptl_absorpt_correction_T_max .706 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 193 #ActaC _diffrn_radiation_wavelength 1.5418 #ActaC _diffrn_radiation_type 'Cu K\a' #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator 'graphite' #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device Rigaku5 #ActaC _diffrn_measurement_method '\q-2\q scans' #ActaC _diffrn_standards_number 3 #ActaC _diffrn_standards_interval_count 150 #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 6882 #ActaC _diffrn_reflns_av_R_equivalents .015 #ActaC _diffrn_reflns_av_sigmaI/netI .048 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 12 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 25 #ActaC _diffrn_reflns_limit_l_min -18 #ActaC _diffrn_reflns_limit_l_max 18 #ActaC _diffrn_reflns_theta_min 3.29 #ActaC _diffrn_reflns_theta_max 60.12 #ActaC _diffrn_reflns_reduction_process equatorial_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 204 .017 .009 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 176.08 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 CL ? 0 4.88 .348 .702 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 8 .283 .434 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 PT ? 0 4 -5.233 6.925 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC _atom_site_occupancy #ActaC Pt1 .17826(2) .141017(12) .403341(16) .02584(16) Uani ? ? 1.0 Cl1 .4923(4) .42095(17) .45910(17) .112(2) Uani ? ? 1.0 Cl2 .5790(16) .0895(6) .8797(9) .115(3) Uiso ? ? 0.216(5) P1 .09425(16) .16921(8) .51508(10) .0287(9) Uani ? ? 1.0 P2 .02651(16) .16554(8) .29475(10) .0285(8) Uani ? ? 1.0 C1 .2946(6) .1008(3) .3373(4) .032(4) Uani ? ? 1.0 C2 .2610(7) .0498(3) .2925(4) .035(4) Uani ? ? 1.0 C3 .3443(8) .0215(3) .2528(5) .047(5) Uani ? ? 1.0 C4 .4629(9) .0424(4) .2567(5) .054(5) Uani ? ? 1.0 C5 .5000(7) .0917(3) .3004(5) .045(4) Uani ? ? 1.0 C6 .4172(7) .1205(3) .3397(4) .040(4) Uani ? ? 1.0 C7 .2322(7) .1356(3) .5719(4) .032(4) Uani ? ? 1.0 C8 .2907(6) .1159(3) .5089(4) .028(3) Uani ? ? 1.0 C9 .4030(6) .0862(3) .5304(4) .033(4) Uani ? ? 1.0 C10 .4548(7) .0788(3) .6117(5) .041(4) Uani ? ? 1.0 C11 .3949(7) .1013(3) .6709(4) .040(4) Uani ? ? 1.0 C12 .2828(7) .1294(3) .6527(4) .036(4) Uani ? ? 1.0 C13 .0860(7) .2426(3) .5544(4) .032(4) Uani ? ? 1.0 C14 .1681(7) .2830(3) .5320(4) .040(4) Uani ? ? 1.0 C15 .1726(8) .3390(4) .5610(5) .049(5) Uani ? ? 1.0 C16 .0934(9) .3553(4) .6133(5) .055(5) Uani ? ? 1.0 C17 .0130(8) .3166(4) .6360(5) .050(5) Uani ? ? 1.0 C18 .0075(7) .2588(3) .6069(4) .038(4) Uani ? ? 1.0 C19 -.0447(7) .1291(3) .5303(4) .031(4) Uani ? ? 1.0 C20 -.1620(7) .1527(3) .5049(4) .033(4) Uani ? ? 1.0 C21 -.2673(7) .1176(4) .5033(5) .046(4) Uani ? ? 1.0 C22 -.2546(8) .0595(3) .5260(5) .045(4) Uani ? ? 1.0 C23 -.1369(8) .0365(3) .5518(5) .046(5) Uani ? ? 1.0 C24 -.0311(7) .0715(3) .5536(4) .035(4) Uani ? ? 1.0 C25 -.0903(7) .2170(3) .3189(4) .034(4) Uani ? ? 1.0 C26 -.0489(8) .2663(4) .3610(5) .047(4) Uani ? ? 1.0 C27 -.1315(10) .3067(4) .3830(5) .060(6) Uani ? ? 1.0 C28 -.2593(9) .2973(4) .3616(6) .060(6) Uani ? ? 1.0 C29 -.3021(8) .2490(4) .3182(5) .053(5) Uani ? ? 1.0 C30 -.2174(7) .2082(3) .2968(5) .042(4) Uani ? ? 1.0 C31 -.0647(6) .1001(3) .2616(4) .031(4) Uani ? ? 1.0 C32 -.1168(7) .0700(3) .3185(4) .040(4) Uani ? ? 1.0 C33 -.1855(7) .0195(3) .2979(5) .041(4) Uani ? ? 1.0 C34 -.1986(8) -.0015(3) .2214(5) .049(5) Uani ? ? 1.0 C35 -.1472(8) .0280(4) .1629(5) .049(5) Uani ? ? 1.0 C36 -.0801(7) .0786(3) .1842(4) .039(4) Uani ? ? 1.0 C37 .0621(6) .1954(3) .2001(4) .031(4) Uani ? ? 1.0 C38 .1590(7) .1728(4) .1672(4) .039(4) Uani ? ? 1.0 C39 .1813(7) .1923(3) .0930(5) .040(4) Uani ? ? 1.0 C40 .1091(8) .2372(3) .0534(5) .043(4) Uani ? ? 1.0 C41 .0150(8) .2607(3) .0869(5) .044(4) Uani ? ? 1.0 C42 -.0111(7) .2404(3) .1588(4) .039(4) Uani ? ? 1.0 C43 .4188(8) .3798(4) .3769(5) .052(5) Uani ? ? 1.0 C44 .4024(9) .4034(4) .3009(5) .057(5) Uani ? ? 1.0 C45 .3425(11) .3703(5) .2390(6) .076(7) Uani ? ? 1.0 C46 .3037(10) .3157(5) .2522(7) .074(7) Uani ? ? 1.0 C47 .3223(9) .2918(4) .3275(7) .068(6) Uani ? ? 1.0 C48 .3813(9) .3246(5) .3910(6) .066(6) Uani ? ? 1.0 C51 .4158(14) .0429(10) .9656(16) .115(3) Uiso ? ? 0.431(9) C52 .5328(10) .0380(6) .9421(9) .115(3) Uiso ? ? 0.431(9) C53 .6149(13) -.0059(9) .9746(14) .115(3) Uiso ? ? 0.431(9) C61 .700(2) .0021(10) .9469(15) .115(3) Uiso ? ? 0.569(9) C62 .6479(16) -.0469(7) .9924(15) .115(3) Uiso ? ? 0.569(9) C63 .5354(19) -.0235(9) 1.0285(10) .115(3) Uiso ? ? 0.569(9) H1 .17935 .03443 .28929 .08000 Uiso ? ? 1.0 H2 .31900 -.01270 .22251 .08000 Uiso ? ? 1.0 H3 .51937 .02265 .22918 .08000 Uiso ? ? 1.0 H4 .58246 .10606 .30362 .08000 Uiso ? ? 1.0 H5 .44401 .15480 .36944 .08000 Uiso ? ? 1.0 H6 .44440 .07105 .48987 .08000 Uiso ? ? 1.0 H7 .53123 .05835 .62646 .08000 Uiso ? ? 1.0 H8 .43286 .09701 .72583 .08000 Uiso ? ? 1.0 H9 .24162 .14410 .69357 .08000 Uiso ? ? 1.0 H10 .22193 .27173 .49624 .08000 Uiso ? ? 1.0 H11 .22918 .36644 .54543 .08000 Uiso ? ? 1.0 H12 .09593 .39416 .63327 .08000 Uiso ? ? 1.0 H13 -.04022 .32842 .67184 .08000 Uiso ? ? 1.0 H14 -.04886 .23150 .62289 .08000 Uiso ? ? 1.0 H15 -.17089 .19239 .48867 .08000 Uiso ? ? 1.0 H16 -.34803 .13364 .48663 .08000 Uiso ? ? 1.0 H17 -.32619 .03551 .52373 .08000 Uiso ? ? 1.0 H18 -.12792 -.00308 .56846 .08000 Uiso ? ? 1.0 H19 .04970 .05550 .57079 .08000 Uiso ? ? 1.0 H20 .03813 .27297 .37556 .08000 Uiso ? ? 1.0 H21 -.10095 .34055 .41247 .08000 Uiso ? ? 1.0 H22 -.31632 .32446 .37725 .08000 Uiso ? ? 1.0 H23 -.38919 .24293 .30241 .08000 Uiso ? ? 1.0 H24 -.24759 .17439 .26693 .08000 Uiso ? ? 1.0 H25 -.10536 .08408 .37224 .08000 Uiso ? ? 1.0 H26 -.22309 -.00026 .33694 .08000 Uiso ? ? 1.0 H27 -.24333 -.03671 .20762 .08000 Uiso ? ? 1.0 H28 -.15805 .01360 .10936 .08000 Uiso ? ? 1.0 H29 -.04405 .09878 .14492 .08000 Uiso ? ? 1.0 H30 .21108 .14359 .19548 .08000 Uiso ? ? 1.0 H31 .24553 .17507 .06955 .08000 Uiso ? ? 1.0 H32 .12515 .25146 .00341 .08000 Uiso ? ? 1.0 H33 -.03345 .29160 .05996 .08000 Uiso ? ? 1.0 H34 -.07813 .25662 .18047 .08000 Uiso ? ? 1.0 H35 .43191 .44142 .29199 .08000 Uiso ? ? 1.0 H36 .32758 .38572 .18592 .08000 Uiso ? ? 1.0 H37 .26235 .29338 .20799 .08000 Uiso ? ? 1.0 H38 .29502 .25330 .33570 .08000 Uiso ? ? 1.0 H39 .39584 .30906 .44406 .08000 Uiso ? ? 1.0 H51 .35748 .07109 .94088 .13000 Uiso ? ? 0.44 H52 .55552 .06453 .90398 .13000 Uiso ? ? 0.44 H53 .69134 -.01098 .95590 .13000 Uiso ? ? 0.44 H61 .63758 .01593 .90467 .13000 Uiso ? ? 0.56 H62 .72759 .03338 .98294 .13000 Uiso ? ? 0.56 H63 .76898 -.01200 .92480 .13000 Uiso ? ? 0.56 H64 .62095 -.07800 .95619 .13000 Uiso ? ? 0.56 H65 .71096 -.06055 1.03446 .13000 Uiso ? ? 0.56 H66 .48083 -.05479 1.03431 .13000 Uiso ? ? 0.56 H67 .56523 -.00654 1.07974 .13000 Uiso ? ? 0.56 loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Pt1 .01978(17) .02900(17) .02911(17) -.00015(13) .00539(11) .00028(13) Cl1 .138(3) .133(3) .0582(16) -.062(2) .0022(18) -.0111(17) P1 .0243(9) .0313(9) .0316(9) -.0008(8) .0077(7) -.0010(8) P2 .0237(9) .0327(9) .0294(9) .0004(8) .0057(7) .0003(7) C1 .026(4) .036(4) .034(4) .002(3) .008(3) .007(3) C2 .032(4) .037(4) .038(4) .002(3) .012(3) .002(3) C3 .054(6) .036(4) .056(5) .013(4) .023(4) -.008(4) C4 .055(6) .055(6) .059(5) .022(5) .031(5) .013(4) C5 .038(5) .047(5) .058(5) .000(4) .026(4) .010(4) C6 .039(5) .048(5) .034(4) .007(4) .009(4) .009(3) C7 .027(4) .030(4) .040(4) -.002(3) .008(3) .006(3) C8 .024(4) .026(3) .033(4) -.006(3) .005(3) .004(3) C9 .027(4) .033(4) .042(4) .000(3) .011(3) .004(3) C10 .029(4) .040(4) .052(5) -.003(4) .004(4) .007(4) C11 .034(4) .053(5) .031(4) -.002(4) .006(3) .007(3) C12 .030(4) .039(4) .040(4) -.006(3) .007(3) -.005(3) C13 .033(4) .033(4) .030(4) -.002(3) .003(3) -.003(3) C14 .042(5) .039(5) .038(4) -.007(4) .001(4) .001(3) C15 .053(6) .037(4) .055(5) -.014(4) .006(4) -.002(4) C16 .057(6) .042(5) .057(5) .006(4) -.008(5) -.018(4) C17 .039(5) .051(5) .060(5) .002(4) .007(4) -.026(4) C18 .035(4) .045(5) .034(4) .000(4) .005(3) -.008(3) C19 .027(4) .034(4) .032(4) -.001(3) .007(3) -.003(3) C20 .030(4) .036(4) .032(4) -.004(3) .008(3) -.009(3) C21 .028(4) .055(5) .054(5) -.011(4) .006(4) -.017(4) C22 .040(5) .041(5) .058(5) -.016(4) .021(4) -.014(4) C23 .058(6) .037(4) .048(5) .000(4) .026(4) -.004(4) C24 .027(4) .043(4) .037(4) -.002(3) .011(3) -.002(3) C25 .032(4) .037(4) .032(4) .004(3) .005(3) .006(3) C26 .050(5) .047(5) .043(5) .012(4) .002(4) -.009(4) C27 .070(7) .062(6) .050(5) .017(5) .011(5) -.013(5) C28 .051(6) .066(6) .065(6) .024(5) .018(5) .002(5) C29 .036(5) .069(6) .055(5) .017(4) .014(4) .010(5) C30 .038(5) .047(5) .042(4) .009(4) .011(4) .005(4) C31 .022(4) .037(4) .036(4) .004(3) .006(3) .000(3) C32 .034(4) .045(5) .041(4) .000(4) .009(3) .006(4) C33 .038(5) .043(4) .043(4) -.012(4) .009(4) .007(4) C34 .050(5) .038(5) .059(5) -.007(4) .011(4) -.004(4) C35 .058(6) .048(5) .041(4) -.003(4) .011(4) -.005(4) C36 .040(4) .041(4) .036(4) -.002(4) .005(3) -.003(3) C37 .026(4) .033(4) .034(4) -.006(3) .005(3) -.003(3) C38 .033(4) .050(5) .034(4) .002(4) .005(3) .006(4) C39 .028(4) .048(5) .046(4) .001(3) .012(3) .006(4) C40 .049(5) .045(5) .038(4) -.012(4) .012(4) -.002(4) C41 .052(5) .038(4) .044(5) .004(4) .013(4) .011(3) C42 .043(5) .039(4) .038(4) .009(4) .014(3) .008(3) C43 .047(5) .064(6) .046(5) -.007(4) .010(4) .005(4) C44 .073(7) .043(5) .056(5) -.006(5) .012(5) .002(4) C45 .093(9) .088(8) .047(5) -.019(7) .014(5) .014(5) C46 .072(7) .079(8) .074(7) -.025(6) .026(6) -.029(6) C47 .052(6) .054(6) .102(8) -.011(5) .022(6) .013(6) C48 .043(6) .078(7) .073(7) -.005(5) .001(5) .042(6) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details ; sfls:_F_calc_weight_full_matrix ; _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme calc #ActaC _refine_ls_hydrogen_treatment noref #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 4454 #ActaC _refine_ls_number_parameters 492 #ActaC _refine_ls_number_restraints 14 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .059 #ActaC _refine_ls_R_factor_obs .035 #ActaC _refine_ls_wR_factor_all .056 #ActaC _refine_ls_wR_factor_obs .047 #ActaC _refine_ls_goodness_of_fit_all 1.03 #ActaC _refine_ls_goodness_of_fit_obs 1.047 #ActaC _refine_ls_shift/esd_max .083 #ActaC _refine_ls_shift/esd_mean .003 #ActaC _refine_diff_density_min -.75 #ActaC _refine_diff_density_max .909 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Pt1 P1 2.330(2) . . ? Pt1 P2 2.3093(17) . . ? Pt1 C1 2.052(7) . . ? Pt1 C8 2.057(6) . . ? Cl1 C43 1.749(9) . . ? Cl2 C52 1.72(2) . . ? Cl2 H52 .773(16) . . ? P1 C7 1.806(7) . . ? P1 C13 1.816(7) . . ? P1 C19 1.830(7) . . ? P2 C25 1.835(8) . . ? P2 C31 1.831(7) . . ? P2 C37 1.841(8) . . ? C1 C2 1.404(10) . . ? C1 C6 1.406(11) . . ? C2 C3 1.382(12) . . ? C2 H1 .950(7) . . ? C3 C4 1.370(13) . . ? C3 H2 .950(8) . . ? C4 C5 1.370(12) . . ? C4 H3 .950(10) . . ? C5 C6 1.380(12) . . ? C5 H4 .950(8) . . ? C6 H5 .950(8) . . ? C7 C8 1.408(11) . . ? C7 C12 1.384(10) . . ? C8 C9 1.391(9) . . ? C9 C10 1.399(10) . . ? C9 H6 .950(8) . . ? C10 C11 1.387(12) . . ? C10 H7 .950(7) . . ? C11 C12 1.368(10) . . ? C11 H8 .950(7) . . ? C12 H9 .950(8) . . ? C13 C14 1.387(11) . . ? C13 C18 1.388(11) . . ? C14 C15 1.371(11) . . ? C14 H10 .950(8) . . ? C15 C16 1.392(14) . . ? C15 H11 .950(9) . . ? C16 C17 1.350(13) . . ? C16 H12 .950(8) . . ? C17 C18 1.410(11) . . ? C17 H13 .950(9) . . ? C18 H14 .950(8) . . ? C19 C20 1.386(10) . . ? C19 C24 1.378(10) . . ? C20 C21 1.399(11) . . ? C20 H15 .950(7) . . ? C21 C22 1.385(12) . . ? C21 H16 .950(8) . . ? C22 C23 1.384(12) . . ? C22 H17 .950(8) . . ? C23 C24 1.401(11) . . ? C23 H18 .950(8) . . ? C24 H19 .950(7) . . ? C25 C26 1.367(11) . . ? C25 C30 1.386(11) . . ? C26 C27 1.387(13) . . ? C26 H20 .950(8) . . ? C27 C28 1.393(14) . . ? C27 H21 .950(9) . . ? C28 C29 1.363(13) . . ? C28 H22 .950(10) . . ? C29 C30 1.407(12) . . ? C29 H23 .950(8) . . ? C30 H24 .950(8) . . ? C31 C32 1.384(11) . . ? C31 C36 1.377(10) . . ? C32 C33 1.389(11) . . ? C32 H25 .950(7) . . ? C33 C34 1.362(12) . . ? C33 H26 .950(8) . . ? C34 C35 1.392(13) . . ? C34 H27 .950(8) . . ? C35 C36 1.384(11) . . ? C35 H28 .950(8) . . ? C36 H29 .950(8) . . ? C37 C38 1.380(11) . . ? C37 C42 1.410(10) . . ? C38 C39 1.390(11) . . ? C38 H30 .950(7) . . ? C39 C40 1.392(11) . . ? C39 H31 .950(8) . . ? C40 C41 1.368(12) . . ? C40 H32 .950(8) . . ? C41 C42 1.375(11) . . ? C41 H33 .950(8) . . ? C42 H34 .950(8) . . ? C43 C44 1.373(12) . . ? C43 C48 1.364(14) . . ? C44 C45 1.361(13) . . ? C44 H35 .950(9) . . ? C45 C46 1.350(16) . . ? C45 H36 .950(10) . . ? C46 C47 1.364(16) . . ? C46 H37 .950(11) . . ? C47 C48 1.372(14) . . ? C47 H38 .950(10) . . ? C48 H39 .950(10) . . ? C51 C52 1.41(2) . . ? C51 H51 .95(2) . . ? C51 C53 1.40(3) . 3_657 ? C52 C53 1.39(2) . . ? C52 H52 .950(15) . . ? C53 H53 .950(18) . . ? C61 C62 1.53(3) . . ? C61 H61 .95(2) . . ? C61 H62 .95(2) . . ? C61 H63 .95(2) . . ? C62 C63 1.56(3) . . ? C62 H64 .95(2) . . ? C62 H65 .95(2) . . ? C63 H66 .95(2) . . ? C63 H67 .950(17) . . ? C63 C63 1.55(3) . 3_657 ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC P1 Pt1 P2 104.18(7) . . . ? P1 Pt1 C1 159.25(18) . . . ? P1 Pt1 C8 68.7(2) . . . ? P2 Pt1 C1 95.94(18) . . . ? P2 Pt1 C8 171.1(2) . . . ? C1 Pt1 C8 90.8(3) . . . ? C52 Cl2 H52 5.7(8) . . . ? Pt1 P1 C7 84.3(3) . . . ? Pt1 P1 C13 127.2(3) . . . ? Pt1 P1 C19 115.5(2) . . . ? C7 P1 C13 107.0(3) . . . ? C7 P1 C19 110.1(3) . . . ? C13 P1 C19 108.5(3) . . . ? Pt1 P2 C25 114.1(2) . . . ? Pt1 P2 C31 108.5(2) . . . ? Pt1 P2 C37 123.1(2) . . . ? C25 P2 C31 103.5(3) . . . ? C25 P2 C37 102.5(3) . . . ? C31 P2 C37 103.1(3) . . . ? Pt1 C1 C2 122.6(5) . . . ? Pt1 C1 C6 121.1(5) . . . ? C2 C1 C6 116.0(7) . . . ? C1 C2 C3 121.3(7) . . . ? C1 C2 H1 119.4(7) . . . ? C3 C2 H1 119.3(7) . . . ? C2 C3 C4 120.7(7) . . . ? C2 C3 H2 119.7(8) . . . ? C4 C3 H2 119.7(9) . . . ? C3 C4 C5 120.0(9) . . . ? C3 C4 H3 120.0(9) . . . ? C5 C4 H3 120.0(9) . . . ? C4 C5 C6 119.7(8) . . . ? C4 C5 H4 120.2(9) . . . ? C6 C5 H4 120.1(8) . . . ? C1 C6 C5 122.2(7) . . . ? C1 C6 H5 118.9(8) . . . ? C5 C6 H5 118.9(8) . . . ? P1 C7 C8 100.6(5) . . . ? P1 C7 C12 135.6(6) . . . ? C8 C7 C12 123.8(6) . . . ? Pt1 C8 C7 106.5(5) . . . ? Pt1 C8 C9 136.3(6) . . . ? C7 C8 C9 117.2(6) . . . ? C8 C9 C10 119.8(7) . . . ? C8 C9 H6 120.1(6) . . . ? C10 C9 H6 120.1(7) . . . ? C9 C10 C11 120.1(7) . . . ? C9 C10 H7 119.9(8) . . . ? C11 C10 H7 119.9(7) . . . ? C10 C11 C12 122.0(7) . . . ? C10 C11 H8 119.0(7) . . . ? C12 C11 H8 119.0(8) . . . ? C7 C12 C11 117.0(7) . . . ? C7 C12 H9 121.5(7) . . . ? C11 C12 H9 121.5(7) . . . ? P1 C13 C14 116.2(6) . . . ? P1 C13 C18 123.9(6) . . . ? C14 C13 C18 119.8(7) . . . ? C13 C14 C15 120.8(8) . . . ? C13 C14 H10 119.6(7) . . . ? C15 C14 H10 119.6(8) . . . ? C14 C15 C16 119.4(8) . . . ? C14 C15 H11 120.3(9) . . . ? C16 C15 H11 120.3(8) . . . ? C15 C16 C17 120.8(8) . . . ? C15 C16 H12 119.6(9) . . . ? C17 C16 H12 119.6(10) . . . ? C16 C17 C18 120.5(8) . . . ? C16 C17 H13 119.7(9) . . . ? C18 C17 H13 119.8(8) . . . ? C13 C18 C17 118.8(7) . . . ? C13 C18 H14 120.6(7) . . . ? C17 C18 H14 120.6(8) . . . ? P1 C19 C20 120.2(5) . . . ? P1 C19 C24 118.1(5) . . . ? C20 C19 C24 120.6(7) . . . ? C19 C20 C21 119.4(7) . . . ? C19 C20 H15 120.3(7) . . . ? C21 C20 H15 120.3(7) . . . ? C20 C21 C22 120.4(7) . . . ? C20 C21 H16 119.8(8) . . . ? C22 C21 H16 119.8(8) . . . ? C21 C22 C23 119.6(7) . . . ? C21 C22 H17 120.2(8) . . . ? C23 C22 H17 120.2(8) . . . ? C22 C23 C24 120.3(7) . . . ? C22 C23 H18 119.8(8) . . . ? C24 C23 H18 119.9(8) . . . ? C19 C24 C23 119.6(7) . . . ? C19 C24 H19 120.2(7) . . . ? C23 C24 H19 120.2(7) . . . ? P2 C25 C26 117.9(6) . . . ? P2 C25 C30 123.2(6) . . . ? C26 C25 C30 118.9(7) . . . ? C25 C26 C27 121.3(8) . . . ? C25 C26 H20 119.3(8) . . . ? C27 C26 H20 119.4(8) . . . ? C26 C27 C28 119.8(8) . . . ? C26 C27 H21 120.1(10) . . . ? C28 C27 H21 120.1(10) . . . ? C27 C28 C29 119.7(9) . . . ? C27 C28 H22 120.2(9) . . . ? C29 C28 H22 120.2(9) . . . ? C28 C29 C30 120.0(8) . . . ? C28 C29 H23 120.0(9) . . . ? C30 C29 H23 120.0(9) . . . ? C25 C30 C29 120.4(7) . . . ? C25 C30 H24 119.8(8) . . . ? C29 C30 H24 119.8(8) . . . ? P2 C31 C32 117.6(5) . . . ? P2 C31 C36 123.4(6) . . . ? C32 C31 C36 118.9(7) . . . ? C31 C32 C33 120.8(7) . . . ? C31 C32 H25 119.6(7) . . . ? C33 C32 H25 119.6(8) . . . ? C32 C33 C34 119.4(8) . . . ? C32 C33 H26 120.3(7) . . . ? C34 C33 H26 120.3(8) . . . ? C33 C34 C35 120.9(7) . . . ? C33 C34 H27 119.5(9) . . . ? C35 C34 H27 119.6(8) . . . ? C34 C35 C36 118.9(7) . . . ? C34 C35 H28 120.5(8) . . . ? C36 C35 H28 120.5(8) . . . ? C31 C36 C35 121.0(7) . . . ? C31 C36 H29 119.5(7) . . . ? C35 C36 H29 119.5(7) . . . ? P2 C37 C38 120.4(5) . . . ? P2 C37 C42 120.8(6) . . . ? C38 C37 C42 118.8(7) . . . ? C37 C38 C39 120.8(7) . . . ? C37 C38 H30 119.6(8) . . . ? C39 C38 H30 119.6(8) . . . ? C38 C39 C40 119.6(8) . . . ? C38 C39 H31 120.2(7) . . . ? C40 C39 H31 120.2(8) . . . ? C39 C40 C41 119.6(7) . . . ? C39 C40 H32 120.2(8) . . . ? C41 C40 H32 120.2(8) . . . ? C40 C41 C42 121.4(7) . . . ? C40 C41 H33 119.3(8) . . . ? C42 C41 H33 119.3(8) . . . ? C37 C42 C41 119.7(8) . . . ? C37 C42 H34 120.2(7) . . . ? C41 C42 H34 120.1(7) . . . ? Cl1 C43 C44 119.6(7) . . . ? Cl1 C43 C48 118.1(7) . . . ? C44 C43 C48 122.3(8) . . . ? C43 C44 C45 117.5(9) . . . ? C43 C44 H35 121.2(9) . . . ? C45 C44 H35 121.3(9) . . . ? C44 C45 C46 120.7(9) . . . ? C44 C45 H36 119.6(11) . . . ? C46 C45 H36 119.7(10) . . . ? C45 C46 C47 121.7(10) . . . ? C45 C46 H37 119.2(11) . . . ? C47 C46 H37 119.1(11) . . . ? C46 C47 C48 118.7(10) . . . ? C46 C47 H38 120.7(11) . . . ? C48 C47 H38 120.6(12) . . . ? C43 C48 C47 119.0(9) . . . ? C43 C48 H39 120.5(9) . . . ? C47 C48 H39 120.5(10) . . . ? C52 C51 H51 120(2) . . . ? C52 C51 C53 120.0(16) . . 3_657 ? H51 C51 C53 119.9(18) . . 3_657 ? Cl2 C52 C51 119.9(14) . . . ? Cl2 C52 C53 119.9(13) . . . ? C51 C52 C53 119.9(16) . . . ? C51 C52 H52 120.0(14) . . . ? C53 C52 H52 120.1(14) . . . ? C52 C53 H53 120(2) . . . ? C52 C53 C51 120.0(16) . . 3_657 ? H53 C53 C51 120.1(18) . . 3_657 ? C62 C61 H61 110(2) . . . ? C62 C61 H62 110(2) . . . ? C62 C61 H63 110(2) . . . ? H61 C61 H62 109(2) . . . ? H61 C61 H63 109(2) . . . ? H62 C61 H63 109(2) . . . ? C61 C62 C63 109.5(15) . . . ? C61 C62 H64 109(2) . . . ? C61 C62 H65 109.3(16) . . . ? C63 C62 H64 109.6(16) . . . ? C63 C62 H65 110(2) . . . ? H64 C62 H65 109.5(17) . . . ? C62 C63 H66 109.3(18) . . . ? C62 C63 H67 109.3(17) . . . ? C62 C63 C63 109.5(16) . . 3_657 ? H66 C63 H67 109.6(19) . . . ? H66 C63 C63 109.6(17) . . 3_657 ? H67 C63 C63 109.5(19) . . 3_657 ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 12 _reflns_limit_k_min 0 _reflns_limit_k_max 25 _reflns_limit_l_min -18 _reflns_limit_l_max 18 _reflns_number_total 6176 #ActaC _reflns_number_observed 4457 #ActaC _reflns_observed_criterion 'I>2\s(I)' _reflns_d_resolution_high .889 _reflns_d_resolution_low 13.446 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 1.6968 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_observed_status _refln_scale_group_code ? ? ? ? ? ? ? ? _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Prof. M. A. Bennett Research School of Chemistry Australian National University Canberra ACT 0200 Australia ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone '61 2 62493639' #ActaC _publ_contact_author_fax '61 2 62490750' #ActaC _publ_contact_author_email 'bennett@rsc.anu.edu.au' #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #================================================================ # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #==END