Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 loop_ _publ_author_name 'Bruce, M. I.' 'Costuas, Karine' 'Halet, J. F.' 'Hall, Ben C.' _publ_requested_journal 'Dalton Transactions' _audit_creation_method Xtal3.6 _audit_creation_date 01-04-01 _audit_update_record ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Prof M I Bruce' _publ_contact_author_address ; Department of Chemistry University of Adelaide Adelaide 5005 AUSTRALIA ; _publ_contact_author_email MICHAEL.BRUCE@ADELAIDE.EDU.AU _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal ? _publ_requested_category ? _publ_section_title ; #<< paper title text Preparation of buta-1,3-diynyl complexes of plantinum(II) and their use in the construction of neutral molecular squares: Syntheses, structural and theoretical characterisation of cyclo-{Pt(u-C=CC=C)(dppe)}4 and related chemistry ; _publ_section_title_footnote ; ? #<< paper footnote text ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_br494 _database_code_CSD 169975 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C36 H30 Cl4 P2 Pt1' _chemical_formula_moiety ? _chemical_formula_weight 861.48 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C_1_2/c_1 _symmetry_space_group_name_Hall -c_2yc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,1/2-z -x,-y,-z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 28.611(16) _cell_length_b 8.958(3) _cell_length_c 14.718(14) _cell_angle_alpha 90.00000 _cell_angle_beta 109.59(6) _cell_angle_gamma 90.00000 _cell_volume 3554(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.61 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 14 _cell_measurement_theta_min 18.5 _cell_measurement_theta_max 21.6 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu 4.363 _exptl_crystal_description fragment _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.22 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min .24 _exptl_absorpt_correction_T_max .43 _diffrn_reflns_number 5002 _reflns_number_total 5002 _reflns_Friedel_coverage ? _reflns_number_gt 3371 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 30 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 14 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .071 _refine_ls_wR_factor_ref .074 _refine_ls_goodness_of_fit_ref 1.95 _refine_ls_number_reflns 3371 _refine_ls_number_parameters 198 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .045 _refine_diff_density_min -1.23 _refine_diff_density_max 1.54 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 144 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 0 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 120 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Pt ? 0 4 -2.352 8.388 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cl ? 0 16 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1' 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_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt .50000 .42563(6) .75000 .0368(3) Uani ? ? 1.00000 ? ? C1 .5445(3) .5809(13) .7210(8) .043(5) Uani ? ? 1.00000 ? ? C2 .5660(4) .6708(12) .6929(9) .046(6) Uani ? ? 1.00000 ? ? C3 .5888(4) .7729(14) .6536(10) .058(7) Uani ? ? 1.00000 ? ? C4 .6051(6) .8660(16) .6186(13) .086(10) Uani ? ? 1.00000 ? ? P .55077(9) .2407(3) .7336(2) .0395(14) Uani ? ? 1.00000 ? ? C0 .5157(4) .0648(12) .7184(10) .057(6) Uani ? ? 1.00000 ? ? C11 .6050(3) .2159(12) .8404(8) .040(5) Uani ? ? 1.00000 ? ? C12 .6322(5) .0858(14) .8592(10) .061(7) Uani ? ? 1.00000 ? ? C13 .6743(5) .0734(17) .9363(12) .073(8) Uani ? ? 1.00000 ? ? C14 .6907(5) .193(2) .9972(11) .075(9) Uani ? ? 1.00000 ? ? C15 .6637(6) .3235(17) .9816(12) .083(9) Uani ? ? 1.00000 ? ? C16 .6213(4) .3333(14) .9040(10) .060(7) Uani ? ? 1.00000 ? ? C21 .5737(4) .2518(11) .6350(9) .043(6) Uani ? ? 1.00000 ? ? C22 .6248(4) .2545(14) .6489(9) .051(6) Uani ? ? 1.00000 ? ? C23 .6398(4) .2627(14) .5704(12) .064(8) Uani ? ? 1.00000 ? ? C24 .6070(5) .2672(14) .4777(10) .058(7) Uani ? ? 1.00000 ? ? C25 .5573(5) .2623(16) .4666(9) .064(7) Uani ? ? 1.00000 ? ? C26 .5405(4) .2605(16) .5421(10) .065(8) Uani ? ? 1.00000 ? ? Cl1 .7479(2) .5284(8) .7411(5) .142(4) Uani ? ? 1.00000 ? ? Cl2 .71532(18) .6681(7) .8827(5) .128(4) Uani ? ? 1.00000 ? ? C0' .6980(6) .595(3) .7650(19) .18(2) Uani ? ? 1.00000 ? ? H4 .61881 .94462 .58890 .03500 Uiso ? ? 1.00000 ? ? H0a .49441 .05273 .65180 .07600 Uiso ? ? 1.00000 ? ? H0b .53804 -.01997 .73284 .07600 Uiso ? ? 1.00000 ? ? H12 .62140 .00053 .81511 .07800 Uiso ? ? 1.00000 ? ? H13 .69272 -.02069 .94952 .09200 Uiso ? ? 1.00000 ? ? H14 .72115 .18491 1.05212 .09400 Uiso ? ? 1.00000 ? ? H15 .67522 .40772 1.02597 .09400 Uiso ? ? 1.00000 ? ? H16 .60236 .42485 .89258 .06900 Uiso ? ? 1.00000 ? ? H22 .64918 .25020 .71491 .06700 Uiso ? ? 1.00000 ? ? H23 .67492 .26635 .57995 .08400 Uiso ? ? 1.00000 ? ? H24 .61864 .27372 .42173 .07100 Uiso ? ? 1.00000 ? ? H25 .53293 .25898 .40144 .07700 Uiso ? ? 1.00000 ? ? H26 .50504 .26438 .53071 .07500 Uiso ? ? 1.00000 ? ? H0'a .68219 .67421 .71634 .26000 Uiso ? ? 1.00000 ? ? H0'b .67280 .51883 .75347 .26000 Uiso ? ? 1.00000 ? ? 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 Pt .0285(3) .0240(3) .0595(5) .00000 .0170(3) .00000 C1 .034(5) .043(6) .053(7) -.010(5) .014(5) -.007(7) C2 .037(6) .028(5) .080(9) -.004(4) .028(6) -.006(6) C3 .048(6) .044(7) .097(11) -.013(5) .044(7) -.016(7) C4 .116(13) .047(8) .129(15) -.006(8) .085(12) .012(9) P .0301(13) .0301(14) .061(2) .0015(11) .0185(14) -.0010(14) C0 .040(5) .035(6) .104(10) .001(5) .034(6) .020(7) C11 .038(5) .038(6) .049(7) .006(5) .020(5) .003(6) C12 .064(7) .053(8) .063(8) .016(7) .017(7) .004(8) C13 .066(8) .058(8) .101(12) .018(8) .033(8) .011(10) C14 .051(8) .095(12) .077(11) .006(8) .018(8) .039(10) C15 .074(10) .066(10) .093(12) -.001(8) .008(9) .002(9) C16 .046(7) .048(7) .075(10) .005(6) .005(7) .007(7) C21 .043(6) .023(5) .068(8) -.002(4) .026(6) -.003(5) C22 .035(6) .061(8) .058(8) -.002(5) .017(6) .005(7) C23 .042(6) .053(8) .102(12) .003(6) .032(8) .002(8) C24 .054(7) .057(8) .065(9) .003(6) .020(7) -.003(7) C25 .057(8) .084(10) .041(8) .016(7) .002(6) .009(7) C26 .032(6) .093(11) .062(9) .003(6) .006(6) .022(8) Cl1 .102(3) .176(6) .140(5) .032(4) .028(3) -.040(4) Cl2 .096(3) .145(5) .160(5) -.003(3) .063(4) -.014(4) C0' .066(11) .26(3) .19(2) .004(15) .009(13) -.13(2) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Pt C1 . . 2.025(12) ? Pt P . . 2.269(3) ? Pt C1 . '2 656' 2.025(12) ? Pt P . '2 656' 2.269(3) ? C1 C2 . . 1.170(17) ? C2 C3 . . 1.361(19) ? C3 C4 . . 1.16(2) ? C4 H4 . . .979(18) ? P C0 . . 1.840(11) ? P C11 . . 1.815(9) ? P C21 . . 1.784(15) ? C0 H0a . . .971(12) ? C0 H0b . . .969(11) ? C0 C0 . '2 656' 1.49(2) ? C11 C12 . . 1.377(16) ? C11 C16 . . 1.380(17) ? C12 C13 . . 1.354(17) ? C12 H12 . . .983(13) ? C13 C14 . . 1.37(2) ? C13 H13 . . .978(15) ? C14 C15 . . 1.38(2) ? C14 H14 . . .973(12) ? C15 C16 . . 1.362(18) ? C15 H15 . . .980(15) ? C16 H16 . . .966(12) ? C21 C22 . . 1.408(16) ? C21 C26 . . 1.380(16) ? C22 C23 . . 1.36(2) ? C22 H22 . . .989(11) ? C23 C24 . . 1.373(18) ? C23 H23 . . .968(12) ? C24 C25 . . 1.376(19) ? C24 H24 . . .988(16) ? C25 C26 . . 1.35(2) ? C25 H25 . . .980(11) ? C26 H26 . . .973(11) ? Cl1 C0' . . 1.69(2) ? Cl2 C0' . . 1.76(3) ? C0' H0'a . . 1.00(3) ? C0' H0'b . . .96(2) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C1 Pt P . . . 90.5(3) ? C1 Pt C1 . . '2 656' 93.2(5) ? C1 Pt P . . '2 656' 173.7(3) ? P Pt C1 . . '2 656' 173.7(3) ? P Pt P . . '2 656' 86.20(11) ? C1 Pt P '2 656' . '2 656' 90.5(3) ? Pt C1 C2 . . . 171.7(9) ? C1 C2 C3 . . . 175.9(12) ? C2 C3 C4 . . . 175.0(14) ? C3 C4 H4 . . . 179.9(16) ? Pt P C0 . . . 107.2(4) ? Pt P C11 . . . 112.9(4) ? Pt P C21 . . . 118.0(3) ? C0 P C11 . . . 105.9(5) ? C0 P C21 . . . 106.5(6) ? C11 P C21 . . . 105.7(5) ? P C0 H0a . . . 110.5(10) ? P C0 H0b . . . 110.6(8) ? P C0 C0 . . '2 656' 110.0(8) ? H0a C0 H0b . . . 106.2(12) ? H0a C0 C0 . . '2 656' 108.9(9) ? H0b C0 C0 . . '2 656' 110.7(12) ? P C11 C12 . . . 122.6(8) ? P C11 C16 . . . 119.3(8) ? C12 C11 C16 . . . 118.0(9) ? C11 C12 C13 . . . 121.4(12) ? C11 C12 H12 . . . 119.6(10) ? C13 C12 H12 . . . 119.0(13) ? C12 C13 C14 . . . 119.7(13) ? C12 C13 H13 . . . 120.4(14) ? C14 C13 H13 . . . 119.9(13) ? C13 C14 C15 . . . 120.3(12) ? C13 C14 H14 . . . 119.9(16) ? C15 C14 H14 . . . 119.8(16) ? C14 C15 C16 . . . 119.1(14) ? C14 C15 H15 . . . 119.9(13) ? C16 C15 H15 . . . 121.0(14) ? C11 C16 C15 . . . 121.5(12) ? C11 C16 H16 . . . 119.2(10) ? C15 C16 H16 . . . 119.3(13) ? P C21 C22 . . . 122.0(9) ? P C21 C26 . . . 119.4(9) ? C22 C21 C26 . . . 118.6(13) ? C21 C22 C23 . . . 119.0(10) ? C21 C22 H22 . . . 119.8(13) ? C23 C22 H22 . . . 121.2(11) ? C22 C23 C24 . . . 122.7(12) ? C22 C23 H23 . . . 119.0(13) ? C24 C23 H23 . . . 118.3(17) ? C23 C24 C25 . . . 116.8(14) ? C23 C24 H24 . . . 121.4(13) ? C25 C24 H24 . . . 121.8(11) ? C24 C25 C26 . . . 122.8(11) ? C24 C25 H25 . . . 119.0(14) ? C26 C25 H25 . . . 118.2(13) ? C21 C26 C25 . . . 120.0(11) ? C21 C26 H26 . . . 120.2(15) ? C25 C26 H26 . . . 119.8(12) ? Cl1 C0' Cl2 . . . 111.0(10) ? Cl1 C0' H0'a . . . 108(2) ? Cl1 C0' H0'b . . . 111(2) ? Cl2 C0' H0'a . . . 110(2) ? Cl2 C0' H0'b . . . 113(2) ? H0'a C0' H0'b . . . 104.1(16) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Pt C2 3.186(12) . . ? Pt C2 3.186(12) . '2 656' ? Pt C0 3.317(11) . . ? Pt C0 3.317(11) . '2 656' ? Pt C11 3.413(10) . '2 656' ? Pt C11 3.413(10) . . ? Pt C21 3.482(13) . . ? Pt C21 3.482(13) . '2 656' ? Pt H16 2.976(2) . '2 656' ? Pt H16 2.976(2) . . ? C1 C1 2.943(17) . '2 656' ? C1 C3 2.529(18) . . ? C1 P 3.055(12) . . ? C2 C4 2.51(2) . . ? C2 P 3.946(11) . . ? C3 H4 2.135(14) . . ? C3 H0'a 2.669(11) . . ? P P 3.101(5) . '2 656' ? P C0 2.739(13) . '2 656' ? P C12 2.808(12) . . ? P C16 2.767(12) . . ? P C22 2.799(14) . . ? P C23 4.049(17) . . ? P C25 4.000(15) . . ? P C26 2.739(16) . . ? P H0a 2.969(4) . '2 656' ? P H0a 2.362(3) . . ? P H0b 3.605(3) . '2 656' ? P H0b 2.362(3) . . ? P H12 2.920(3) . . ? P H16 2.839(3) . . ? P H22 2.920(3) . . ? P H26 2.837(4) . . ? C0 C11 2.917(14) . . ? C0 C21 2.903(18) . . ? C0 H0a 2.029(15) . '2 656' ? C0 H0b 2.049(13) . '2 656' ? C11 C13 2.382(16) . . ? C11 C14 2.753(15) . . ? C11 C15 2.393(17) . . ? C11 C21 2.869(17) . . ? C11 H12 2.049(11) . . ? C11 H16 2.034(11) . . ? C11 H22 2.582(13) . . ? C12 C14 2.359(18) . . ? C12 C15 2.74(2) . . ? C12 C16 2.363(18) . . ? C12 H13 2.032(12) . . ? C13 C15 2.39(2) . . ? C13 C16 2.732(19) . . ? C13 H12 2.022(14) . . ? C13 H14 2.041(14) . . ? C14 C16 2.362(18) . . ? C14 H13 2.045(18) . . ? C14 H15 2.050(18) . . ? C15 Cl2 3.908(18) . . ? C15 H14 2.044(14) . . ? C15 H16 2.020(14) . . ? C16 H15 2.048(12) . . ? C21 C23 2.39(2) . . ? C21 C24 2.79(2) . . ? C21 C25 2.364(19) . . ? C21 H22 2.084(9) . . ? C21 H26 2.051(9) . . ? C22 C24 2.40(2) . . ? C22 C25 2.730(16) . . ? C22 C26 2.397(14) . . ? C22 H23 2.017(14) . . ? C23 C25 2.342(16) . . ? C23 C26 2.729(17) . . ? C23 H22 2.056(17) . . ? C23 H24 2.067(16) . . ? C24 C26 2.39(2) . . ? C24 Cl2 3.847(17) . '4 564' ? C24 H23 2.020(11) . . ? C24 H25 2.040(11) . . ? C25 H24 2.074(15) . . ? C25 H26 2.018(15) . . ? C26 H25 2.008(15) . . ? Cl1 Cl1 4.486(10) . '6 646' ? Cl1 Cl1 4.486(10) . '6 656' ? Cl1 Cl2 2.843(10) . . ? Cl1 Cl2 4.017(10) . '6 646' ? Cl1 H14 3.449(7) . '7 657' ? Cl1 H15 3.202(6) . '4 564' ? Cl1 H22 3.430(6) . '6 656' ? Cl1 H23 3.530(6) . '6 656' ? Cl1 H23 3.489(6) . . ? Cl1 H0'a 2.216(6) . . ? Cl1 H0'b 2.217(6) . . ? Cl2 Cl2 3.663(9) . '7 667' ? Cl2 H13 3.096(6) . '1 565' ? Cl2 H13 3.226(5) . '7 657' ? Cl2 H14 3.613(6) . '7 657' ? Cl2 H15 3.581(7) . . ? Cl2 H23 3.515(8) . '4 565' ? Cl2 H23 3.127(6) . '6 656' ? Cl2 H24 3.052(6) . '4 565' ? Cl2 H0'a 2.311(7) . . ? Cl2 H0'b 2.310(6) . . ? H0a H0b 1.5513(9) . . ? H0a H0b 2.2860(15) . '2 656' ? H0b H0b 2.3939(13) . '2 656' ? H0b H12 2.2916(14) . . ? H12 H13 2.3252(17) . . ? H13 H14 2.3474(10) . . ? H14 H15 2.3494(7) . . ? H15 H16 2.3407(17) . . ? H22 H23 2.3430(19) . . ? H23 H24 2.346(2) . . ? H24 H25 2.3726(14) . . ? H25 H26 2.2972(18) . . ? H0'a H0'b 1.5513(5) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1552 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 12 4 7 -12 -4 -7 0 6 10 0 -6 10 20 6 0 20 -6 0 -20 6 0 20 0 -12 -20 0 12 -22 0 -8 0 0 10 0 0 -10 0 8 0 28 0 0 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 34 _reflns_limit_k_min 0 _reflns_limit_k_max 12 _reflns_limit_l_min -19 _reflns_limit_l_max 19 _reflns_number_observed 3371 _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_min ? _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .099 _refine_ls_wR_factor_all .076 _refine_ls_goodness_of_fit_all 1.76 _refine_ls_shift/su_mean .0018 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_br715 _database_code_CSD 169976 _audit_creation_method Xtal3.6 _audit_creation_date 99-10-21 _audit_update_record ? # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C92 H70 Co4 O8 P6 Pt1' _chemical_formula_moiety ? _chemical_formula_weight 1920.22 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/c_1 _symmetry_space_group_name_Hall -p_2ybc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 21.486(2) _cell_length_b 13.439(2) _cell_length_c 29.592(3) _cell_angle_alpha 90.00000 _cell_angle_beta 99.160(2) _cell_angle_gamma 90.00000 _cell_volume 8435.7(17) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.512 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 6928 _cell_measurement_theta_min 2 _cell_measurement_theta_max 26 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu 2.592 _exptl_crystal_description plate _exptl_crystal_size_max .5 _exptl_crystal_size_mid .22 _exptl_crystal_size_min .1 _exptl_crystal_size_rad ? _exptl_crystal_colour dark _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .834 _exptl_absorpt_correction_T_max .962 _diffrn_reflns_number 70532 _reflns_number_total 21268 _reflns_Friedel_coverage 0 _reflns_number_gt 5261 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.32 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .11 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 40 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .092 _refine_ls_wR_factor_ref .117 _refine_ls_goodness_of_fit_ref 1.291 _refine_ls_number_reflns 5261 _refine_ls_number_parameters 502 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .048 _refine_diff_density_min -2.888 _refine_diff_density_max 4.897 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 368 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 280 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Co ? 0 16 .299 .973 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 32 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 24 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' Pt ? 0 4 -2.352 8.388 'Int Tables Vol IV Tables 2.2B and 2.3.1' 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_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt .33034(6) 1.16617(10) .18706(4) .0323(6) Uani ? ? 1.00000 ? ? Co11 .21923(17) .9838(3) .34829(12) .027(2) Uani ? ? 1.00000 ? ? Co12 .33343(16) .9584(3) .36940(12) .026(2) Uani ? ? 1.00000 ? ? Co21 .13354(17) .9390(3) .06914(13) .030(2) Uani ? ? 1.00000 ? ? Co22 .20283(17) .7937(3) .08980(12) .028(2) Uani ? ? 1.00000 ? ? C111 .2144(14) 1.110(2) .3667(10) .042(8) Uiso ? ? 1.00000 ? ? O111 .2110(11) 1.194(2) .3792(8) .078(8) Uiso ? ? 1.00000 ? ? C112 .1493(12) .977(2) .3108(9) .037(8) Uiso ? ? 1.00000 ? ? O112 .1016(10) .9611(19) .2870(7) .065(7) Uiso ? ? 1.00000 ? ? C121 .3521(14) 1.080(3) .3895(10) .047(8) Uiso ? ? 1.00000 ? ? O121 .3682(9) 1.1621(18) .3996(7) .054(6) Uiso ? ? 1.00000 ? ? C122 .3986(15) .923(3) .3543(10) .051(9) Uiso ? ? 1.00000 ? ? O122 .4477(11) .890(2) .3410(8) .072(7) Uiso ? ? 1.00000 ? ? C211 .1255(15) 1.063(3) .0480(11) .055(9) Uiso ? ? 1.00000 ? ? O211 .1227(10) 1.1464(19) .0359(7) .066(7) Uiso ? ? 1.00000 ? ? C212 .0667(15) .888(3) .0333(11) .052(9) Uiso ? ? 1.00000 ? ? O212 .0249(10) .8566(18) .0075(7) .062(6) Uiso ? ? 1.00000 ? ? C221 .2730(14) .731(2) .0911(9) .041(8) Uiso ? ? 1.00000 ? ? O221 .3221(10) .6917(17) .0903(7) .057(6) Uiso ? ? 1.00000 ? ? C222 .1510(12) .705(2) .0596(8) .030(7) Uiso ? ? 1.00000 ? ? O222 .1132(8) .6557(16) .0375(6) .038(5) Uiso ? ? 1.00000 ? ? P01 .3665(4) 1.2944(7) .2340(3) .040(5) Uani ? ? 1.00000 ? ? C0111 .3096(13) 1.344(3) .2669(9) .044(8) Uiso ? ? 1.00000 ? ? C0112 .3148(12) 1.335(2) .3126(9) .037(7) Uiso ? ? 1.00000 ? ? C0113 .2713(16) 1.375(3) .3357(11) .058(10) Uiso ? ? 1.00000 ? ? C0114 .2185(15) 1.421(3) .3127(10) .052(9) Uiso ? ? 1.00000 ? ? C0115 .2127(15) 1.431(3) .2684(11) .055(9) Uiso ? ? 1.00000 ? ? C0116 .2568(14) 1.393(3) .2435(10) .048(9) Uiso ? ? 1.00000 ? ? C0121 .4336(15) 1.274(3) .2750(10) .049(9) Uiso ? ? 1.00000 ? ? C0122 .4660(18) 1.351(3) .3008(13) .080(12) Uiso ? ? 1.00000 ? ? C0123 .518(2) 1.336(4) .3348(14) .088(13) Uiso ? ? 1.00000 ? ? C0124 .533(2) 1.240(3) .3440(14) .088(13) Uiso ? ? 1.00000 ? ? C0125 .5051(18) 1.159(3) .3226(13) .082(12) Uiso ? ? 1.00000 ? ? C0126 .4548(16) 1.178(3) .2883(11) .063(10) Uiso ? ? 1.00000 ? ? C01 .3860(14) 1.397(2) .1988(10) .043(8) Uiso ? ? 1.00000 ? ? C02 .4064(15) 1.362(3) .1539(11) .055(9) Uiso ? ? 1.00000 ? ? P02 .3489(4) 1.2652(6) .1293(3) .037(5) Uani ? ? 1.00000 ? ? C0211 .2790(12) 1.331(2) .1061(8) .031(6) Uiso ? ? 1.00000 ? ? C0212 .2804(13) 1.429(2) .0837(9) .037(7) Uiso ? ? 1.00000 ? ? C0213 .2247(12) 1.476(2) .0666(9) .032(7) Uiso ? ? 1.00000 ? ? C0214 .1711(13) 1.437(2) .0711(9) .037(7) Uiso ? ? 1.00000 ? ? C0215 .1657(15) 1.344(3) .0927(10) .055(9) Uiso ? ? 1.00000 ? ? C0216 .2209(14) 1.296(2) .1097(10) .045(8) Uiso ? ? 1.00000 ? ? C0221 .3823(13) 1.222(2) .0818(9) .038(8) Uiso ? ? 1.00000 ? ? C0222 .3538(15) 1.228(3) .0380(10) .051(9) Uiso ? ? 1.00000 ? ? C0223 .3818(16) 1.193(3) .0019(11) .059(10) Uiso ? ? 1.00000 ? ? C0224 .4388(15) 1.151(3) .0102(11) .057(9) Uiso ? ? 1.00000 ? ? C0225 .4670(18) 1.135(3) .0540(13) .076(12) Uiso ? ? 1.00000 ? ? C0226 .4383(17) 1.175(3) .0897(12) .072(11) Uiso ? ? 1.00000 ? ? C11 .3099(12) 1.085(2) .2407(8) .026(6) Uiso ? ? 1.00000 ? ? C12 .2956(12) 1.034(2) .2706(8) .026(6) Uiso ? ? 1.00000 ? ? C13 .2818(13) .982(2) .3100(9) .038(7) Uiso ? ? 1.00000 ? ? C14 .2729(12) .896(2) .3241(9) .033(7) Uiso ? ? 1.00000 ? ? P11 .1919(3) .9036(6) .4068(2) .028(4) Uani ? ? 1.00000 ? ? C1111 .1299(13) .966(2) .4315(9) .035(7) Uiso ? ? 1.00000 ? ? C1112 .1437(15) 1.059(3) .4527(10) .049(9) Uiso ? ? 1.00000 ? ? C1113 .0967(15) 1.118(3) .4667(11) .053(9) Uiso ? ? 1.00000 ? ? C1114 .0377(16) 1.081(3) .4599(11) .063(10) Uiso ? ? 1.00000 ? ? C1115 .0195(18) .997(3) .4410(13) .074(11) Uiso ? ? 1.00000 ? ? C1116 .0693(15) .935(3) .4276(10) .051(9) Uiso ? ? 1.00000 ? ? C1121 .1631(12) .771(2) .3998(8) .027(6) Uiso ? ? 1.00000 ? ? C1122 .1539(12) .736(2) .3561(9) .031(7) Uiso ? ? 1.00000 ? ? C1123 .1317(13) .637(2) .3485(9) .036(7) Uiso ? ? 1.00000 ? ? C1124 .1215(14) .582(2) .3862(10) .046(8) Uiso ? ? 1.00000 ? ? C1125 .1326(13) .618(2) .4285(9) .037(7) Uiso ? ? 1.00000 ? ? C1126 .1536(14) .719(2) .4371(10) .042(8) Uiso ? ? 1.00000 ? ? C10 .2577(12) .895(2) .4548(8) .029(7) Uiso ? ? 1.00000 ? ? P12 .3303(3) .8722(5) .4328(2) .026(4) Uani ? ? 1.00000 ? ? C1211 .3879(12) .903(2) .4823(8) .027(6) Uiso ? ? 1.00000 ? ? C1212 .3915(12) 1.000(2) .5010(9) .034(7) Uiso ? ? 1.00000 ? ? C1213 .4354(13) 1.027(2) .5376(9) .036(7) Uiso ? ? 1.00000 ? ? C1214 .4799(13) .959(2) .5566(9) .035(7) Uiso ? ? 1.00000 ? ? C1215 .4792(15) .859(3) .5394(11) .055(9) Uiso ? ? 1.00000 ? ? C1216 .4356(12) .839(3) .5029(9) .038(7) Uiso ? ? 1.00000 ? ? C1221 .3338(14) .733(2) .4308(9) .040(8) Uiso ? ? 1.00000 ? ? C1222 .3272(15) .682(3) .4686(10) .053(9) Uiso ? ? 1.00000 ? ? C1223 .3312(15) .572(3) .4657(11) .053(9) Uiso ? ? 1.00000 ? ? C1224 .3465(16) .533(3) .4271(11) .062(10) Uiso ? ? 1.00000 ? ? C1225 .3556(15) .587(3) .3879(11) .056(9) Uiso ? ? 1.00000 ? ? C1226 .3494(15) .691(3) .3927(10) .052(9) Uiso ? ? 1.00000 ? ? C21 .2937(11) 1.059(2) .1437(8) .024(6) Uiso ? ? 1.00000 ? ? C22 .2652(12) 1.001(2) .1165(8) .030(7) Uiso ? ? 1.00000 ? ? C23 .2263(11) .936(2) .0885(8) .022(6) Uiso ? ? 1.00000 ? ? C24 .2102(12) .906(2) .0457(8) .026(6) Uiso ? ? 1.00000 ? ? P21 .1080(3) .9562(6) .1382(3) .029(4) Uani ? ? 1.00000 ? ? C2111 .0984(12) 1.085(2) .1586(8) .027(7) Uiso ? ? 1.00000 ? ? C2112 .1401(14) 1.123(3) .1944(10) .048(9) Uiso ? ? 1.00000 ? ? C2113 .1301(16) 1.222(3) .2120(11) .061(10) Uiso ? ? 1.00000 ? ? C2114 .0751(15) 1.267(3) .1910(10) .053(9) Uiso ? ? 1.00000 ? ? C2115 .0342(17) 1.235(3) .1555(12) .066(11) Uiso ? ? 1.00000 ? ? C2116 .0449(15) 1.138(3) .1374(10) .053(9) Uiso ? ? 1.00000 ? ? C2121 .0340(12) .898(2) .1510(8) .026(6) Uiso ? ? 1.00000 ? ? C2122 .0079(11) .930(2) .1886(8) .020(6) Uiso ? ? 1.00000 ? ? C2123 -.0452(13) .886(2) .1981(9) .034(7) Uiso ? ? 1.00000 ? ? C2124 -.0724(13) .803(2) .1719(9) .040(8) Uiso ? ? 1.00000 ? ? C2125 -.0433(14) .776(2) .1369(9) .041(8) Uiso ? ? 1.00000 ? ? C2126 .0074(12) .820(2) .1245(9) .037(7) Uiso ? ? 1.00000 ? ? C20 .1690(12) .905(2) .1826(9) .031(7) Uiso ? ? 1.00000 ? ? P22 .1927(3) .7837(6) .1630(2) .026(4) Uani ? ? 1.00000 ? ? C2211 .2639(12) .756(2) .2050(9) .031(7) Uiso ? ? 1.00000 ? ? C2212 .3150(13) .820(3) .2103(9) .045(8) Uiso ? ? 1.00000 ? ? C2213 .3680(14) .804(2) .2380(10) .048(9) Uiso ? ? 1.00000 ? ? C2214 .3751(15) .715(3) .2636(10) .051(9) Uiso ? ? 1.00000 ? ? C2215 .3238(13) .647(2) .2580(9) .041(8) Uiso ? ? 1.00000 ? ? C2216 .2707(13) .668(3) .2288(9) .042(7) Uiso ? ? 1.00000 ? ? C2221 .1338(13) .699(2) .1807(9) .038(8) Uiso ? ? 1.00000 ? ? C2222 .1032(12) .716(2) .2153(9) .032(7) Uiso ? ? 1.00000 ? ? C2223 .0574(12) .649(2) .2258(8) .033(7) Uiso ? ? 1.00000 ? ? C2224 .0453(13) .561(2) .2009(9) .039(8) Uiso ? ? 1.00000 ? ? C2225 .0800(13) .542(2) .1677(9) .038(8) Uiso ? ? 1.00000 ? ? C2226 .1237(13) .607(2) .1555(9) .041(8) Uiso ? ? 1.00000 ? ? H0112 .35205 1.29532 .32866 .05500 Uiso ? ? 1.00000 ? ? H0113 .27652 1.36821 .36917 .07000 Uiso ? ? 1.00000 ? ? H0114 .18537 1.44596 .32743 .06800 Uiso ? ? 1.00000 ? ? H0115 .17559 1.46991 .25129 .06700 Uiso ? ? 1.00000 ? ? H0116 .24800 1.39569 .20991 .05400 Uiso ? ? 1.00000 ? ? H0122 .44954 1.41871 .29394 .09100 Uiso ? ? 1.00000 ? ? H0123 .54428 1.39035 .34878 .12400 Uiso ? ? 1.00000 ? ? H0124 .56864 1.22827 .36844 .10700 Uiso ? ? 1.00000 ? ? H0125 .51998 1.09341 .33258 .13000 Uiso ? ? 1.00000 ? ? H0126 .43183 1.12471 .27224 .07700 Uiso ? ? 1.00000 ? ? H01a .34993 1.43790 .18982 .04700 Uiso ? ? 1.00000 ? ? H01b .41880 1.43672 .21543 .04700 Uiso ? ? 1.00000 ? ? H02a .45034 1.33149 .16069 .06100 Uiso ? ? 1.00000 ? ? H02b .41098 1.41402 .13275 .06100 Uiso ? ? 1.00000 ? ? H0212 .32074 1.45808 .08220 .05100 Uiso ? ? 1.00000 ? ? H0213 .22664 1.54341 .05258 .06500 Uiso ? ? 1.00000 ? ? H0214 .13002 1.46833 .05776 .05700 Uiso ? ? 1.00000 ? ? H0215 .12497 1.31581 .09780 .06400 Uiso ? ? 1.00000 ? ? H0216 .21730 1.23076 .12523 .05600 Uiso ? ? 1.00000 ? ? H0222 .31128 1.25708 .03142 .05700 Uiso ? ? 1.00000 ? ? H0223 .35846 1.19818 -.02887 .07500 Uiso ? ? 1.00000 ? ? H0224 .45984 1.14030 -.01615 .07000 Uiso ? ? 1.00000 ? ? H0225 .50579 1.09429 .05985 .09800 Uiso ? ? 1.00000 ? ? H0226 .46028 1.15993 .12088 .09100 Uiso ? ? 1.00000 ? ? H14 .26450 .83298 .33573 .03900 Uiso ? ? 1.00000 ? ? H1112 .18827 1.08161 .45913 .05300 Uiso ? ? 1.00000 ? ? H1113 .10537 1.18222 .48005 .06400 Uiso ? ? 1.00000 ? ? H1114 .00286 1.12152 .47026 .08200 Uiso ? ? 1.00000 ? ? H1115 -.02340 .96780 .43656 .10600 Uiso ? ? 1.00000 ? ? H1116 .05919 .86869 .41379 .06800 Uiso ? ? 1.00000 ? ? H1122 .16311 .77713 .33040 .05100 Uiso ? ? 1.00000 ? ? H1123 .12538 .60678 .31784 .05200 Uiso ? ? 1.00000 ? ? H1124 .10608 .51538 .38115 .05500 Uiso ? ? 1.00000 ? ? H1125 .12628 .57518 .45305 .05500 Uiso ? ? 1.00000 ? ? H1126 .15792 .74768 .46778 .05700 Uiso ? ? 1.00000 ? ? H10a .25000 .83976 .47470 .03400 Uiso ? ? 1.00000 ? ? H10b .26081 .95372 .47287 .03400 Uiso ? ? 1.00000 ? ? H1212 .36415 1.05243 .48693 .03900 Uiso ? ? 1.00000 ? ? H1213 .43370 1.09075 .55087 .03900 Uiso ? ? 1.00000 ? ? H1214 .51268 .97922 .58241 .05500 Uiso ? ? 1.00000 ? ? H1215 .50972 .81283 .55321 .06700 Uiso ? ? 1.00000 ? ? H1216 .43702 .77256 .49153 .04800 Uiso ? ? 1.00000 ? ? H1222 .31804 .71456 .49630 .05000 Uiso ? ? 1.00000 ? ? H1223 .32499 .52817 .49211 .05600 Uiso ? ? 1.00000 ? ? H1224 .35347 .46234 .42650 .06800 Uiso ? ? 1.00000 ? ? H1225 .36329 .55365 .36003 .08300 Uiso ? ? 1.00000 ? ? H1226 .35514 .73413 .36917 .06400 Uiso ? ? 1.00000 ? ? H24 .19808 .88490 .01413 .03100 Uiso ? ? 1.00000 ? ? H2112 .17498 1.08191 .20946 .05700 Uiso ? ? 1.00000 ? ? H2113 .16108 1.25419 .23461 .07400 Uiso ? ? 1.00000 ? ? H2114 .06169 1.32541 .20540 .07000 Uiso ? ? 1.00000 ? ? H2115 -.00174 1.27011 .14161 .07100 Uiso ? ? 1.00000 ? ? H2116 .01763 1.10836 .11085 .06600 Uiso ? ? 1.00000 ? ? H2122 .02787 .98017 .20807 .02900 Uiso ? ? 1.00000 ? ? H2123 -.06572 .91143 .22268 .03700 Uiso ? ? 1.00000 ? ? H2124 -.10872 .76989 .17821 .04800 Uiso ? ? 1.00000 ? ? H2125 -.06137 .71945 .11811 .05800 Uiso ? ? 1.00000 ? ? H2126 .02778 .79216 .09967 .04300 Uiso ? ? 1.00000 ? ? H20a .15384 .89955 .21148 .03400 Uiso ? ? 1.00000 ? ? H20b .20517 .95026 .18801 .03400 Uiso ? ? 1.00000 ? ? H2212 .31314 .87809 .19255 .05000 Uiso ? ? 1.00000 ? ? H2213 .40129 .85139 .24137 .05000 Uiso ? ? 1.00000 ? ? H2214 .41668 .70175 .28311 .06500 Uiso ? ? 1.00000 ? ? H2215 .32817 .58882 .27652 .06300 Uiso ? ? 1.00000 ? ? H2216 .23619 .62081 .22458 .04900 Uiso ? ? 1.00000 ? ? H2222 .11229 .77726 .23271 .03900 Uiso ? ? 1.00000 ? ? H2223 .03399 .66523 .25084 .05100 Uiso ? ? 1.00000 ? ? H2224 .01525 .51085 .20877 .05600 Uiso ? ? 1.00000 ? ? H2225 .07106 .48114 .15008 .04900 Uiso ? ? 1.00000 ? ? H2226 .14698 .59044 .13202 .04600 Uiso ? ? 1.00000 ? ? 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 Pt .0319(6) .0234(7) .0409(6) -.0103(7) .0041(4) .0038(7) Co11 .029(2) .017(3) .035(2) .0086(18) .0059(16) .0033(17) Co12 .025(2) .014(2) .039(2) .0044(17) .0029(16) -.0026(18) Co21 .034(2) .013(2) .042(2) -.0061(18) .0020(18) .0024(18) Co22 .035(2) .015(2) .035(2) -.0066(18) .0038(17) -.0017(17) P01 .037(5) .041(6) .041(4) -.016(4) .008(4) -.001(4) P02 .043(5) .026(6) .042(4) -.021(4) .005(4) -.003(4) P11 .021(4) .030(6) .033(4) -.004(4) .006(3) -.004(4) P12 .032(4) .007(4) .035(4) .002(3) -.004(3) -.002(3) P21 .028(4) .009(5) .050(5) -.004(3) .007(3) -.002(4) P22 .030(4) .009(4) .038(4) -.002(4) .005(3) -.004(3) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Pt P01 . . 2.272(8) ? Pt P02 . . 2.251(8) ? Pt C11 . . 2.03(3) ? Pt C21 . . 2.01(3) ? Co11 Co12 . . 2.458(5) ? Co11 C111 . . 1.79(3) ? Co11 C112 . . 1.72(2) ? Co11 C13 . . 1.89(3) ? Co11 C14 . . 1.87(3) ? Co11 P11 . . 2.197(8) ? Co12 C121 . . 1.76(3) ? Co12 C122 . . 1.61(3) ? Co12 C13 . . 1.95(3) ? Co12 C14 . . 1.91(3) ? Co12 P12 . . 2.215(8) ? Co21 Co22 . . 2.472(5) ? Co21 C211 . . 1.78(4) ? Co21 C212 . . 1.78(3) ? Co21 C23 . . 1.98(2) ? Co21 C24 . . 1.94(3) ? Co21 P21 . . 2.212(9) ? Co22 C221 . . 1.72(3) ? Co22 C222 . . 1.77(3) ? Co22 C23 . . 1.98(3) ? Co22 C24 . . 2.02(3) ? Co22 P22 . . 2.217(8) ? C111 O111 . . 1.19(4) ? C112 O112 . . 1.17(3) ? C121 O121 . . 1.19(4) ? C122 O122 . . 1.27(4) ? C211 O211 . . 1.18(4) ? C212 O212 . . 1.16(4) ? C221 O221 . . 1.19(4) ? C222 O222 . . 1.17(3) ? P01 C0111 . . 1.81(3) ? P01 C0121 . . 1.75(3) ? P01 C01 . . 1.81(3) ? C0111 C0112 . . 1.35(4) ? C0111 C0116 . . 1.39(4) ? C0112 C0113 . . 1.35(5) ? C0112 H0112 . . 1.01(3) ? C0113 C0114 . . 1.37(4) ? C0113 H0113 . . .98(3) ? C0114 C0115 . . 1.30(4) ? C0114 H0114 . . .95(3) ? C0115 C0116 . . 1.39(5) ? C0115 H0115 . . 1.02(3) ? C0116 H0116 . . .98(3) ? C0121 C0122 . . 1.40(5) ? C0121 C0126 . . 1.41(5) ? C0122 C0123 . . 1.40(5) ? C0122 H0122 . . .99(4) ? C0123 C0124 . . 1.34(7) ? C0123 H0123 . . .97(4) ? C0124 C0125 . . 1.35(6) ? C0124 H0124 . . .98(4) ? C0125 C0126 . . 1.38(5) ? C0125 H0125 . . .96(4) ? C0126 H0126 . . .95(4) ? C01 C02 . . 1.53(5) ? C01 H01a . . .96(3) ? C01 H01b . . .96(3) ? C02 P02 . . 1.86(3) ? C02 H02a . . 1.02(3) ? C02 H02b . . .95(3) ? P02 C0211 . . 1.78(3) ? P02 C0221 . . 1.78(3) ? C0211 C0212 . . 1.48(4) ? C0211 C0216 . . 1.35(4) ? C0212 C0213 . . 1.38(4) ? C0212 H0212 . . .96(3) ? C0213 C0214 . . 1.29(4) ? C0213 H0213 . . 1.00(3) ? C0214 C0215 . . 1.42(5) ? C0214 H0214 . . 1.00(3) ? C0215 C0216 . . 1.37(4) ? C0215 H0215 . . .99(3) ? C0216 H0216 . . 1.00(3) ? C0221 C0222 . . 1.34(4) ? C0221 C0226 . . 1.35(5) ? C0222 C0223 . . 1.39(5) ? C0222 H0222 . . .99(3) ? C0223 C0224 . . 1.34(5) ? C0223 H0223 . . .97(3) ? C0224 C0225 . . 1.36(5) ? C0224 H0224 . . .97(3) ? C0225 C0226 . . 1.41(6) ? C0225 H0225 . . .99(4) ? C0226 H0226 . . .99(3) ? C11 C12 . . 1.20(4) ? C12 C13 . . 1.43(4) ? C13 C14 . . 1.25(4) ? C14 H14 . . .95(3) ? P11 C1111 . . 1.82(3) ? P11 C1121 . . 1.88(3) ? P11 C10 . . 1.84(2) ? C1111 C1112 . . 1.41(4) ? C1111 C1116 . . 1.35(4) ? C1112 C1113 . . 1.40(5) ? C1112 H1112 . . .99(3) ? C1113 C1114 . . 1.35(5) ? C1113 H1113 . . .96(3) ? C1114 C1115 . . 1.29(5) ? C1114 H1114 . . 1.02(4) ? C1115 C1116 . . 1.46(5) ? C1115 H1115 . . .99(4) ? C1116 H1116 . . .99(3) ? C1121 C1122 . . 1.36(4) ? C1121 C1126 . . 1.35(4) ? C1122 C1123 . . 1.41(4) ? C1122 H1122 . . .99(3) ? C1123 C1124 . . 1.39(4) ? C1123 H1123 . . .99(3) ? C1124 C1125 . . 1.33(4) ? C1124 H1124 . . .96(3) ? C1125 C1126 . . 1.43(4) ? C1125 H1125 . . .95(3) ? C1126 H1126 . . .98(3) ? C10 P12 . . 1.81(3) ? C10 H10a . . .98(3) ? C10 H10b . . .95(3) ? P12 C1211 . . 1.81(2) ? P12 C1221 . . 1.87(3) ? C1211 C1212 . . 1.42(4) ? C1211 C1216 . . 1.40(4) ? C1212 C1213 . . 1.37(4) ? C1212 H1212 . . .97(3) ? C1213 C1214 . . 1.38(4) ? C1213 H1213 . . .94(3) ? C1214 C1215 . . 1.43(5) ? C1214 H1214 . . .99(2) ? C1215 C1216 . . 1.34(4) ? C1215 H1215 . . .95(3) ? C1216 H1216 . . .96(3) ? C1221 C1222 . . 1.34(4) ? C1221 C1226 . . 1.35(4) ? C1222 C1223 . . 1.48(5) ? C1222 H1222 . . .98(3) ? C1223 C1224 . . 1.34(5) ? C1223 H1223 . . 1.00(3) ? C1224 C1225 . . 1.40(5) ? C1224 H1224 . . .97(4) ? C1225 C1226 . . 1.42(5) ? C1225 H1225 . . .97(3) ? C1226 H1226 . . .93(3) ? C21 C22 . . 1.22(4) ? C22 C23 . . 1.38(4) ? C23 C24 . . 1.32(3) ? C24 H24 . . .97(2) ? P21 C2111 . . 1.85(3) ? P21 C2121 . . 1.86(3) ? P21 C20 . . 1.84(3) ? C2111 C2112 . . 1.38(4) ? C2111 C2116 . . 1.41(4) ? C2112 C2113 . . 1.45(5) ? C2112 H2112 . . .98(3) ? C2113 C2114 . . 1.38(5) ? C2113 H2113 . . .97(3) ? C2114 C2115 . . 1.33(4) ? C2114 H2114 . . .96(4) ? C2115 C2116 . . 1.44(5) ? C2115 H2115 . . .94(4) ? C2116 H2116 . . .98(3) ? C2121 C2122 . . 1.39(4) ? C2121 C2126 . . 1.38(4) ? C2122 C2123 . . 1.36(4) ? C2122 H2122 . . .94(2) ? C2123 C2124 . . 1.42(4) ? C2123 H2123 . . .97(3) ? C2124 C2125 . . 1.35(4) ? C2124 H2124 . . .94(3) ? C2125 C2126 . . 1.34(4) ? C2125 H2125 . . .98(3) ? C2126 H2126 . . .99(3) ? C20 P22 . . 1.83(3) ? C20 H20a . . .96(3) ? C20 H20b . . .98(3) ? P22 C2211 . . 1.85(2) ? P22 C2221 . . 1.84(3) ? C2211 C2212 . . 1.38(4) ? C2211 C2216 . . 1.37(4) ? C2212 C2213 . . 1.31(4) ? C2212 H2212 . . .94(3) ? C2213 C2214 . . 1.40(5) ? C2213 H2213 . . .95(3) ? C2214 C2215 . . 1.42(4) ? C2214 H2214 . . 1.00(3) ? C2215 C2216 . . 1.35(4) ? C2215 H2215 . . .95(3) ? C2216 H2216 . . .97(3) ? C2221 C2222 . . 1.32(4) ? C2221 C2226 . . 1.44(4) ? C2222 C2223 . . 1.40(4) ? C2222 H2222 . . .97(3) ? C2223 C2224 . . 1.40(4) ? C2223 H2223 . . .98(3) ? C2224 C2225 . . 1.35(4) ? C2224 H2224 . . .99(3) ? C2225 C2226 . . 1.37(4) ? C2225 H2225 . . .97(3) ? C2226 H2226 . . .95(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published P01 Pt P02 . . . 86.0(3) ? P01 Pt C11 . . . 91.4(8) ? P01 Pt C21 . . . 176.1(7) ? P02 Pt C11 . . . 175.8(8) ? P02 Pt C21 . . . 92.2(8) ? C11 Pt C21 . . . 90.2(10) ? Co12 Co11 C111 . . . 99.1(9) ? Co12 Co11 C112 . . . 152.8(10) ? Co12 Co11 C13 . . . 51.3(8) ? Co12 Co11 C14 . . . 50.1(8) ? Co12 Co11 P11 . . . 96.5(2) ? C111 Co11 C112 . . . 99.4(14) ? C111 Co11 C13 . . . 105.9(14) ? C111 Co11 C14 . . . 141.5(13) ? C111 Co11 P11 . . . 100.9(10) ? C112 Co11 C13 . . . 104.1(12) ? C112 Co11 C14 . . . 104.2(12) ? C112 Co11 P11 . . . 99.4(10) ? C13 Co11 C14 . . . 38.9(13) ? C13 Co11 P11 . . . 140.5(9) ? C14 Co11 P11 . . . 104.6(9) ? Co11 Co12 C121 . . . 97.0(10) ? Co11 Co12 C122 . . . 148.2(11) ? Co11 Co12 C13 . . . 49.2(9) ? Co11 Co12 C14 . . . 48.7(9) ? Co11 Co12 P12 . . . 97.1(2) ? C121 Co12 C122 . . . 101.7(16) ? C121 Co12 C13 . . . 102.7(13) ? C121 Co12 C14 . . . 137.5(13) ? C121 Co12 P12 . . . 103.5(10) ? C122 Co12 C13 . . . 101.2(14) ? C122 Co12 C14 . . . 101.8(14) ? C122 Co12 P12 . . . 103.1(12) ? C13 Co12 C14 . . . 37.9(13) ? C13 Co12 P12 . . . 139.5(9) ? C14 Co12 P12 . . . 104.9(9) ? Co22 Co21 C211 . . . 148.0(11) ? Co22 Co21 C212 . . . 103.8(12) ? Co22 Co21 C23 . . . 51.5(8) ? Co22 Co21 C24 . . . 52.8(8) ? Co22 Co21 P21 . . . 94.7(2) ? C211 Co21 C212 . . . 97.4(15) ? C211 Co21 C23 . . . 98.9(13) ? C211 Co21 C24 . . . 97.3(14) ? C211 Co21 P21 . . . 101.7(11) ? C212 Co21 C23 . . . 147.3(14) ? C212 Co21 C24 . . . 110.5(13) ? C212 Co21 P21 . . . 107.2(11) ? C23 Co21 C24 . . . 39.4(10) ? C23 Co21 P21 . . . 96.9(7) ? C24 Co21 P21 . . . 134.8(7) ? Co21 Co22 C221 . . . 151.9(11) ? Co21 Co22 C222 . . . 95.7(9) ? Co21 Co22 C23 . . . 51.4(7) ? Co21 Co22 C24 . . . 49.8(8) ? Co21 Co22 P22 . . . 98.1(3) ? C221 Co22 C222 . . . 99.4(13) ? C221 Co22 C23 . . . 104.4(13) ? C221 Co22 C24 . . . 102.9(13) ? C221 Co22 P22 . . . 99.8(10) ? C222 Co22 C23 . . . 141.2(11) ? C222 Co22 C24 . . . 106.5(11) ? C222 Co22 P22 . . . 107.5(9) ? C23 Co22 C24 . . . 38.5(10) ? C23 Co22 P22 . . . 98.2(7) ? C24 Co22 P22 . . . 135.0(8) ? Co11 C111 O111 . . . 180(3) ? Co11 C112 O112 . . . 173(3) ? Co12 C121 O121 . . . 173(3) ? Co12 C122 O122 . . . 176(3) ? Co21 C211 O211 . . . 176(3) ? Co21 C212 O212 . . . 175(3) ? Co22 C221 O221 . . . 176(3) ? Co22 C222 O222 . . . 173(2) ? Pt P01 C0111 . . . 114.6(10) ? Pt P01 C0121 . . . 117.9(12) ? Pt P01 C01 . . . 108.1(10) ? C0111 P01 C0121 . . . 103.8(14) ? C0111 P01 C01 . . . 105.4(15) ? C0121 P01 C01 . . . 106.1(15) ? P01 C0111 C0112 . . . 123(2) ? P01 C0111 C0116 . . . 118(2) ? C0112 C0111 C0116 . . . 118(3) ? C0111 C0112 C0113 . . . 121(3) ? C0111 C0112 H0112 . . . 117(3) ? C0113 C0112 H0112 . . . 122(3) ? C0112 C0113 C0114 . . . 121(3) ? C0112 C0113 H0113 . . . 120(3) ? C0114 C0113 H0113 . . . 120(3) ? C0113 C0114 C0115 . . . 119(3) ? C0113 C0114 H0114 . . . 123(3) ? C0115 C0114 H0114 . . . 118(3) ? C0114 C0115 C0116 . . . 122(3) ? C0114 C0115 H0115 . . . 120(3) ? C0116 C0115 H0115 . . . 118(3) ? C0111 C0116 C0115 . . . 119(3) ? C0111 C0116 H0116 . . . 122(3) ? C0115 C0116 H0116 . . . 119(3) ? P01 C0121 C0122 . . . 123(3) ? P01 C0121 C0126 . . . 122(2) ? C0122 C0121 C0126 . . . 114(3) ? C0121 C0122 C0123 . . . 124(4) ? C0121 C0122 H0122 . . . 116(3) ? C0123 C0122 H0122 . . . 120(4) ? C0122 C0123 C0124 . . . 115(4) ? C0122 C0123 H0123 . . . 123(4) ? C0124 C0123 H0123 . . . 122(4) ? C0123 C0124 C0125 . . . 128(4) ? C0123 C0124 H0124 . . . 116(4) ? C0125 C0124 H0124 . . . 116(4) ? C0124 C0125 C0126 . . . 115(4) ? C0124 C0125 H0125 . . . 120(4) ? C0126 C0125 H0125 . . . 125(4) ? C0121 C0126 C0125 . . . 124(3) ? C0121 C0126 H0126 . . . 115(3) ? C0125 C0126 H0126 . . . 121(4) ? P01 C01 C02 . . . 113(2) ? P01 C01 H01a . . . 110(2) ? P01 C01 H01b . . . 110(2) ? C02 C01 H01a . . . 105(2) ? C02 C01 H01b . . . 109(3) ? H01a C01 H01b . . . 108(3) ? C01 C02 P02 . . . 107(2) ? C01 C02 H02a . . . 110(3) ? C01 C02 H02b . . . 115(3) ? P02 C02 H02a . . . 109(3) ? P02 C02 H02b . . . 113(2) ? H02a C02 H02b . . . 104(3) ? Pt P02 C02 . . . 107.7(10) ? Pt P02 C0211 . . . 110.2(10) ? Pt P02 C0221 . . . 123.4(11) ? C02 P02 C0211 . . . 105.7(15) ? C02 P02 C0221 . . . 102.3(15) ? C0211 P02 C0221 . . . 106.1(12) ? P02 C0211 C0212 . . . 123(2) ? P02 C0211 C0216 . . . 122(2) ? C0212 C0211 C0216 . . . 115(2) ? C0211 C0212 C0213 . . . 120(3) ? C0211 C0212 H0212 . . . 118(3) ? C0213 C0212 H0212 . . . 122(3) ? C0212 C0213 C0214 . . . 121(3) ? C0212 C0213 H0213 . . . 119(3) ? C0214 C0213 H0213 . . . 120(3) ? C0213 C0214 C0215 . . . 123(3) ? C0213 C0214 H0214 . . . 122(3) ? C0215 C0214 H0214 . . . 115(3) ? C0214 C0215 C0216 . . . 117(3) ? C0214 C0215 H0215 . . . 123(3) ? C0216 C0215 H0215 . . . 120(3) ? C0211 C0216 C0215 . . . 124(3) ? C0211 C0216 H0216 . . . 119(3) ? C0215 C0216 H0216 . . . 117(3) ? P02 C0221 C0222 . . . 124(2) ? P02 C0221 C0226 . . . 119(2) ? C0222 C0221 C0226 . . . 117(3) ? C0221 C0222 C0223 . . . 122(3) ? C0221 C0222 H0222 . . . 119(3) ? C0223 C0222 H0222 . . . 119(3) ? C0222 C0223 C0224 . . . 120(3) ? C0222 C0223 H0223 . . . 118(3) ? C0224 C0223 H0223 . . . 122(3) ? C0223 C0224 C0225 . . . 120(3) ? C0223 C0224 H0224 . . . 116(3) ? C0225 C0224 H0224 . . . 124(3) ? C0224 C0225 C0226 . . . 119(3) ? C0224 C0225 H0225 . . . 119(4) ? C0226 C0225 H0225 . . . 122(3) ? C0221 C0226 C0225 . . . 122(3) ? C0221 C0226 H0226 . . . 123(4) ? C0225 C0226 H0226 . . . 115(4) ? Pt C11 C12 . . . 176(2) ? C11 C12 C13 . . . 173(3) ? Co11 C13 Co12 . . . 79.5(11) ? Co11 C13 C12 . . . 138(2) ? Co11 C13 C14 . . . 69.6(19) ? Co12 C13 C12 . . . 131(2) ? Co12 C13 C14 . . . 69.2(16) ? C12 C13 C14 . . . 142(3) ? Co11 C14 Co12 . . . 81.2(11) ? Co11 C14 C13 . . . 72(2) ? Co11 C14 H14 . . . 105(2) ? Co12 C14 C13 . . . 72.9(17) ? Co12 C14 H14 . . . 106.6(18) ? C13 C14 H14 . . . 177(3) ? Co11 P11 C1111 . . . 113.4(10) ? Co11 P11 C1121 . . . 120.1(8) ? Co11 P11 C10 . . . 111.7(9) ? C1111 P11 C1121 . . . 103.2(13) ? C1111 P11 C10 . . . 103.8(12) ? C1121 P11 C10 . . . 102.9(12) ? P11 C1111 C1112 . . . 118(2) ? P11 C1111 C1116 . . . 126(2) ? C1112 C1111 C1116 . . . 116(3) ? C1111 C1112 C1113 . . . 122(3) ? C1111 C1112 H1112 . . . 119(3) ? C1113 C1112 H1112 . . . 119(3) ? C1112 C1113 C1114 . . . 117(3) ? C1112 C1113 H1113 . . . 122(3) ? C1114 C1113 H1113 . . . 121(3) ? C1113 C1114 C1115 . . . 127(4) ? C1113 C1114 H1114 . . . 118(3) ? C1115 C1114 H1114 . . . 115(3) ? C1114 C1115 C1116 . . . 116(3) ? C1114 C1115 H1115 . . . 128(4) ? C1116 C1115 H1115 . . . 116(4) ? C1111 C1116 C1115 . . . 123(3) ? C1111 C1116 H1116 . . . 117(3) ? C1115 C1116 H1116 . . . 120(3) ? P11 C1121 C1122 . . . 115(2) ? P11 C1121 C1126 . . . 120(2) ? C1122 C1121 C1126 . . . 125(3) ? C1121 C1122 C1123 . . . 118(3) ? C1121 C1122 H1122 . . . 122(3) ? C1123 C1122 H1122 . . . 120(2) ? C1122 C1123 C1124 . . . 118(2) ? C1122 C1123 H1123 . . . 122(3) ? C1124 C1123 H1123 . . . 120(3) ? C1123 C1124 C1125 . . . 122(3) ? C1123 C1124 H1124 . . . 118(3) ? C1125 C1124 H1124 . . . 119(3) ? C1124 C1125 C1126 . . . 121(3) ? C1124 C1125 H1125 . . . 118(3) ? C1126 C1125 H1125 . . . 121(3) ? C1121 C1126 C1125 . . . 116(3) ? C1121 C1126 H1126 . . . 123(3) ? C1125 C1126 H1126 . . . 121(3) ? P11 C10 P12 . . . 109.4(13) ? P11 C10 H10a . . . 109(2) ? P11 C10 H10b . . . 111(2) ? P12 C10 H10a . . . 109(2) ? P12 C10 H10b . . . 111(2) ? H10a C10 H10b . . . 107(2) ? Co12 P12 C10 . . . 111.1(9) ? Co12 P12 C1211 . . . 117.2(10) ? Co12 P12 C1221 . . . 119.2(9) ? C10 P12 C1211 . . . 100.8(12) ? C10 P12 C1221 . . . 102.8(14) ? C1211 P12 C1221 . . . 103.2(12) ? P12 C1211 C1212 . . . 121(2) ? P12 C1211 C1216 . . . 125(2) ? C1212 C1211 C1216 . . . 114(2) ? C1211 C1212 C1213 . . . 123(3) ? C1211 C1212 H1212 . . . 121(2) ? C1213 C1212 H1212 . . . 116(3) ? C1212 C1213 C1214 . . . 119(3) ? C1212 C1213 H1213 . . . 120(3) ? C1214 C1213 H1213 . . . 120(2) ? C1213 C1214 C1215 . . . 121(2) ? C1213 C1214 H1214 . . . 120(3) ? C1215 C1214 H1214 . . . 120(3) ? C1214 C1215 C1216 . . . 116(3) ? C1214 C1215 H1215 . . . 120(3) ? C1216 C1215 H1215 . . . 124(3) ? C1211 C1216 C1215 . . . 127(3) ? C1211 C1216 H1216 . . . 119(2) ? C1215 C1216 H1216 . . . 114(3) ? P12 C1221 C1222 . . . 119(2) ? P12 C1221 C1226 . . . 118(2) ? C1222 C1221 C1226 . . . 123(3) ? C1221 C1222 C1223 . . . 117(3) ? C1221 C1222 H1222 . . . 122(3) ? C1223 C1222 H1222 . . . 121(3) ? C1222 C1223 C1224 . . . 117(3) ? C1222 C1223 H1223 . . . 121(3) ? C1224 C1223 H1223 . . . 121(3) ? C1223 C1224 C1225 . . . 126(4) ? C1223 C1224 H1224 . . . 117(3) ? C1225 C1224 H1224 . . . 117(3) ? C1224 C1225 C1226 . . . 113(3) ? C1224 C1225 H1225 . . . 122(4) ? C1226 C1225 H1225 . . . 124(3) ? C1221 C1226 C1225 . . . 123(3) ? C1221 C1226 H1226 . . . 116(3) ? C1225 C1226 H1226 . . . 121(3) ? Pt C21 C22 . . . 173(2) ? C21 C22 C23 . . . 173(3) ? Co21 C23 Co22 . . . 77.1(9) ? Co21 C23 C22 . . . 130(2) ? Co21 C23 C24 . . . 68.3(15) ? Co22 C23 C22 . . . 136.3(19) ? Co22 C23 C24 . . . 72.1(17) ? C22 C23 C24 . . . 144(3) ? Co21 C24 Co22 . . . 77.4(10) ? Co21 C24 C23 . . . 72.3(16) ? Co21 C24 H24 . . . 107.4(18) ? Co22 C24 C23 . . . 69.3(16) ? Co22 C24 H24 . . . 111(2) ? C23 C24 H24 . . . 179(3) ? Co21 P21 C2111 . . . 117.1(9) ? Co21 P21 C2121 . . . 119.2(8) ? Co21 P21 C20 . . . 111.6(9) ? C2111 P21 C2121 . . . 100.5(12) ? C2111 P21 C20 . . . 102.8(12) ? C2121 P21 C20 . . . 103.4(12) ? P21 C2111 C2112 . . . 121(2) ? P21 C2111 C2116 . . . 117(2) ? C2112 C2111 C2116 . . . 122(3) ? C2111 C2112 C2113 . . . 120(3) ? C2111 C2112 H2112 . . . 119(3) ? C2113 C2112 H2112 . . . 120(3) ? C2112 C2113 C2114 . . . 114(3) ? C2112 C2113 H2113 . . . 122(3) ? C2114 C2113 H2113 . . . 124(4) ? C2113 C2114 C2115 . . . 129(4) ? C2113 C2114 H2114 . . . 117(3) ? C2115 C2114 H2114 . . . 114(3) ? C2114 C2115 C2116 . . . 117(3) ? C2114 C2115 H2115 . . . 125(4) ? C2116 C2115 H2115 . . . 118(3) ? C2111 C2116 C2115 . . . 117(3) ? C2111 C2116 H2116 . . . 119(3) ? C2115 C2116 H2116 . . . 123(3) ? P21 C2121 C2122 . . . 120(2) ? P21 C2121 C2126 . . . 120(2) ? C2122 C2121 C2126 . . . 121(2) ? C2121 C2122 C2123 . . . 119(2) ? C2121 C2122 H2122 . . . 121(2) ? C2123 C2122 H2122 . . . 120(2) ? C2122 C2123 C2124 . . . 121(3) ? C2122 C2123 H2123 . . . 120(3) ? C2124 C2123 H2123 . . . 119(3) ? C2123 C2124 C2125 . . . 115(3) ? C2123 C2124 H2124 . . . 123(3) ? C2125 C2124 H2124 . . . 122(3) ? C2124 C2125 C2126 . . . 126(3) ? C2124 C2125 H2125 . . . 117(3) ? C2126 C2125 H2125 . . . 117(3) ? C2121 C2126 C2125 . . . 118(3) ? C2121 C2126 H2126 . . . 121(3) ? C2125 C2126 H2126 . . . 121(3) ? P21 C20 P22 . . . 108.1(13) ? P21 C20 H20a . . . 111(2) ? P21 C20 H20b . . . 110(2) ? P22 C20 H20a . . . 111(2) ? P22 C20 H20b . . . 111(2) ? H20a C20 H20b . . . 106(2) ? Co22 P22 C20 . . . 109.4(9) ? Co22 P22 C2211 . . . 118.0(9) ? Co22 P22 C2221 . . . 119.7(9) ? C20 P22 C2211 . . . 101.9(12) ? C20 P22 C2221 . . . 102.9(13) ? C2211 P22 C2221 . . . 102.6(12) ? P22 C2211 C2212 . . . 121(2) ? P22 C2211 C2216 . . . 122(2) ? C2212 C2211 C2216 . . . 117(2) ? C2211 C2212 C2213 . . . 124(3) ? C2211 C2212 H2212 . . . 119(3) ? C2213 C2212 H2212 . . . 116(3) ? C2212 C2213 C2214 . . . 119(3) ? C2212 C2213 H2213 . . . 121(3) ? C2214 C2213 H2213 . . . 120(3) ? C2213 C2214 C2215 . . . 118(3) ? C2213 C2214 H2214 . . . 118(3) ? C2215 C2214 H2214 . . . 124(3) ? C2214 C2215 C2216 . . . 120(3) ? C2214 C2215 H2215 . . . 117(3) ? C2216 C2215 H2215 . . . 122(3) ? C2211 C2216 C2215 . . . 121(3) ? C2211 C2216 H2216 . . . 119(3) ? C2215 C2216 H2216 . . . 120(3) ? P22 C2221 C2222 . . . 124(2) ? P22 C2221 C2226 . . . 116(2) ? C2222 C2221 C2226 . . . 120(3) ? C2221 C2222 C2223 . . . 121(3) ? C2221 C2222 H2222 . . . 118(3) ? C2223 C2222 H2222 . . . 121(3) ? C2222 C2223 C2224 . . . 120(3) ? C2222 C2223 H2223 . . . 119(3) ? C2224 C2223 H2223 . . . 120(3) ? C2223 C2224 C2225 . . . 118(3) ? C2223 C2224 H2224 . . . 122(3) ? C2225 C2224 H2224 . . . 120(3) ? C2224 C2225 C2226 . . . 123(3) ? C2224 C2225 H2225 . . . 118(3) ? C2226 C2225 H2225 . . . 119(3) ? C2221 C2226 C2225 . . . 118(3) ? C2221 C2226 H2226 . . . 122(3) ? C2225 C2226 H2226 . . . 120(3) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Pt C0111 3.44(3) . . ? Pt C0121 3.46(3) . . ? Pt C01 3.32(3) . . ? Pt C02 3.33(4) . . ? Pt C0211 3.32(3) . . ? Pt C0216 3.48(3) . . ? Pt C0221 3.55(3) . . ? Pt C12 3.23(3) . . ? Pt C22 3.22(3) . . ? Pt H0126 3.1095(11) . . ? Pt H0216 2.9301(11) . . ? Co11 O111 2.98(3) . . ? Co11 O112 2.88(2) . . ? Co11 C121 3.19(3) . . ? Co11 C12 3.10(3) . . ? Co11 C1111 3.36(3) . . ? Co11 C10 3.35(2) . . ? Co11 P12 3.507(7) . . ? Co11 H14 2.304(4) . . ? Co11 H1122 3.041(4) . . ? Co12 C111 3.26(3) . . ? Co12 O121 2.94(2) . . ? Co12 O122 2.87(3) . . ? Co12 C12 3.08(2) . . ? Co12 P11 3.477(8) . . ? Co12 C10 3.33(3) . . ? Co12 C1211 3.44(2) . . ? Co12 H14 2.357(4) . . ? Co12 H1226 3.050(4) . . ? Co21 O211 2.95(2) . . ? Co21 O212 2.94(2) . . ? Co21 C222 3.18(3) . . ? Co21 C22 3.06(2) . . ? Co21 C2111 3.47(3) . . ? Co21 C20 3.36(2) . . ? Co21 P22 3.545(8) . . ? Co21 H24 2.412(4) . . ? Co22 C212 3.37(3) . . ? Co22 O221 2.90(2) . . ? Co22 O222 2.932(18) . . ? Co22 C22 3.13(3) . . ? Co22 P21 3.450(9) . . ? Co22 C20 3.31(3) . . ? Co22 C2211 3.49(2) . . ? Co22 H24 2.541(4) . . ? C111 C112 2.68(4) . . ? C111 C121 2.96(4) . . ? C111 C13 2.94(4) . . ? C111 P11 3.09(3) . . ? C112 C13 2.85(4) . . ? C112 C14 2.84(4) . . ? C112 P11 3.01(3) . . ? O112 H2122 2.62(2) . . ? O112 H2224 2.62(2) . 2 ? C121 C122 2.61(5) . . ? C121 C13 2.90(4) . . ? C122 C13 2.76(4) . . ? C122 C14 2.73(4) . . ? C122 P12 3.02(3) . . ? O122 H02a 2.33(2) . '2 645' ? C211 C212 2.67(5) . . ? C211 C23 2.86(4) . . ? C211 C24 2.79(4) . . ? C212 H2126 2.59(3) . . ? C221 C222 2.66(4) . . ? C221 C23 2.93(4) . . ? C221 C24 2.93(4) . . ? C221 P22 3.03(3) . . ? O221 H0124 2.52(2) . '2 645' ? C222 H2226 2.65(3) . . ? O222 H0214 2.60(2) . '1 545' ? O222 H1114 2.511(17) . '2 545' ? P01 C0112 2.79(3) . . ? P01 C0116 2.76(3) . . ? P01 C0122 2.78(4) . . ? P01 C0126 2.77(3) . . ? P01 C02 2.80(3) . . ? P01 P02 3.085(11) . . ? P01 C11 3.08(3) . . ? P01 H01a 2.325(8) . . ? P01 H01b 2.328(9) . . ? C0111 C0113 2.35(5) . . ? C0111 C0114 2.75(5) . . ? C0111 C0115 2.39(5) . . ? C0111 C0121 2.80(4) . . ? C0111 C01 2.88(4) . . ? C0111 H0112 2.02(3) . . ? C0111 H0116 2.09(3) . . ? C0112 C0114 2.37(4) . . ? C0112 C0115 2.70(4) . . ? C0112 C0116 2.35(4) . . ? C0112 H0113 2.03(3) . . ? C0113 C0115 2.31(4) . . ? C0113 C0116 2.71(4) . . ? C0113 H0112 2.08(4) . . ? C0113 H0114 2.06(3) . . ? C0114 C0116 2.36(5) . . ? C0114 H0113 2.05(3) . . ? C0114 H0115 2.01(3) . . ? C0115 H0114 1.94(3) . . ? C0115 H0116 2.05(3) . . ? C0116 H0115 2.07(3) . . ? C0121 C0123 2.47(5) . . ? C0121 C0124 2.75(5) . . ? C0121 C0125 2.46(5) . . ? C0121 C01 2.85(4) . . ? C0121 H0112 2.56(3) . . ? C0121 H0122 2.04(3) . . ? C0121 H0126 2.01(4) . . ? C0122 C0124 2.31(6) . . ? C0122 C0125 2.76(6) . . ? C0122 C0126 2.36(6) . . ? C0122 H0123 2.09(4) . . ? C0123 C0125 2.42(7) . . ? C0123 C0126 2.77(6) . . ? C0123 H0122 2.08(4) . . ? C0123 H0124 1.98(4) . . ? C0124 C0126 2.31(5) . . ? C0124 H0123 2.03(5) . . ? C0124 H0125 2.01(5) . . ? C0125 H0124 2.00(4) . . ? C0125 H0126 2.04(4) . . ? C0126 H0125 2.09(3) . . ? C01 P02 2.73(3) . . ? C01 H02a 2.11(3) . . ? C01 H02b 2.12(3) . . ? C02 C0211 2.91(4) . . ? C02 C0221 2.83(4) . . ? C02 H01a 2.01(3) . . ? C02 H01b 2.06(3) . . ? P02 C0212 2.86(3) . . ? P02 C0216 2.75(3) . . ? P02 C0222 2.77(3) . . ? P02 C0226 2.69(4) . . ? P02 C21 3.07(3) . . ? P02 H02a 2.401(8) . . ? P02 H02b 2.398(8) . . ? C0211 C0213 2.47(4) . . ? C0211 C0214 2.78(4) . . ? C0211 C0215 2.41(4) . . ? C0211 C0221 2.84(4) . . ? C0211 H0212 2.11(3) . . ? C0211 H0216 2.03(3) . . ? C0211 H0222 2.61(3) . . ? C0212 C0214 2.32(4) . . ? C0212 C0215 2.77(4) . . ? C0212 C0216 2.39(4) . . ? C0212 H0213 2.05(3) . . ? C0213 C0215 2.38(5) . . ? C0213 C0216 2.74(4) . . ? C0213 H0212 2.05(3) . . ? C0213 H0214 2.01(3) . . ? C0214 C0216 2.38(4) . . ? C0214 H0213 2.00(3) . . ? C0214 H0215 2.12(3) . . ? C0215 H0214 2.05(3) . . ? C0215 H0216 2.03(3) . . ? C0216 H0215 2.05(3) . . ? C0221 C0223 2.39(4) . . ? C0221 C0224 2.77(5) . . ? C0221 C0225 2.41(5) . . ? C0221 H0222 2.01(3) . . ? C0221 H0226 2.06(3) . . ? C0222 C0224 2.36(5) . . ? C0222 C0225 2.70(5) . . ? C0222 C0226 2.29(5) . . ? C0222 H0223 2.04(3) . . ? C0223 C0225 2.33(5) . . ? C0223 C0226 2.70(5) . . ? C0223 H0222 2.06(4) . . ? C0223 H0224 1.97(4) . . ? C0224 C0226 2.38(5) . . ? C0224 H0223 2.02(3) . . ? C0224 H0225 2.03(3) . . ? C0225 H0224 2.06(4) . . ? C0225 H0226 2.03(4) . . ? C0226 H0225 2.11(4) . . ? C11 C13 2.62(4) . . ? C11 C21 2.86(3) . . ? C11 H0126 2.69(2) . . ? C12 C14 2.53(4) . . ? C13 H14 2.20(3) . . ? P11 C1112 2.78(3) . . ? P11 C1116 2.83(3) . . ? P11 C1122 2.75(3) . . ? P11 C1126 2.81(3) . . ? P11 P12 2.982(10) . . ? P11 H10a 2.353(7) . . ? P11 H10b 2.356(6) . . ? C1111 C1113 2.45(5) . . ? C1111 C1114 2.75(5) . . ? C1111 C1115 2.47(5) . . ? C1111 C1121 2.90(4) . . ? C1111 C10 2.88(4) . . ? C1111 H1112 2.09(3) . . ? C1111 H1116 2.01(3) . . ? C1112 C1114 2.34(5) . . ? C1112 C1115 2.76(5) . . ? C1112 C1116 2.35(5) . . ? C1112 H1113 2.07(3) . . ? C1113 C1115 2.36(5) . . ? C1113 C1116 2.74(5) . . ? C1113 H1112 2.07(3) . . ? C1113 H1114 2.04(3) . . ? C1114 C1116 2.33(5) . . ? C1114 H1113 2.01(4) . . ? C1114 H1115 2.05(4) . . ? C1115 H1114 1.94(4) . . ? C1115 H1116 2.14(4) . . ? C1116 H1115 2.10(3) . . ? C1121 C1123 2.38(4) . . ? C1121 C1124 2.70(4) . . ? C1121 C1125 2.36(4) . . ? C1121 C10 2.92(4) . . ? C1121 H1116 2.68(3) . . ? C1121 H1122 2.05(2) . . ? C1121 H1126 2.06(2) . . ? C1122 C1124 2.40(4) . . ? C1122 C1125 2.76(4) . . ? C1122 C1126 2.41(4) . . ? C1122 H1123 2.11(3) . . ? C1123 C1125 2.38(4) . . ? C1123 C1126 2.81(4) . . ? C1123 H1122 2.09(3) . . ? C1123 H1124 2.02(3) . . ? C1124 C1126 2.40(4) . . ? C1124 H1123 2.06(3) . . ? C1124 H1125 1.97(3) . . ? C1125 H1124 1.98(3) . . ? C1125 H1126 2.12(3) . . ? C1125 H24 2.70(3) . '4 565' ? C1126 H1125 2.09(3) . . ? C10 C1211 2.79(3) . . ? C10 C1221 2.88(4) . . ? P12 C1212 2.81(3) . . ? P12 C1216 2.85(3) . . ? P12 C1222 2.78(4) . . ? P12 C1226 2.77(3) . . ? P12 H10a 2.321(8) . . ? P12 H10b 2.324(8) . . ? P12 H1226 2.755(7) . . ? C1211 C1213 2.45(4) . . ? C1211 C1214 2.81(3) . . ? C1211 C1215 2.45(4) . . ? C1211 C1221 2.88(4) . . ? C1211 H1212 2.08(3) . . ? C1211 H1216 2.04(3) . . ? C1212 C1214 2.37(4) . . ? C1212 C1215 2.78(4) . . ? C1212 C1216 2.35(4) . . ? C1212 H1213 2.01(3) . . ? C1213 C1215 2.44(5) . . ? C1213 C1216 2.73(4) . . ? C1213 H1212 1.99(2) . . ? C1213 H1214 2.06(3) . . ? C1214 C1216 2.35(4) . . ? C1214 H1213 2.02(3) . . ? C1214 H1215 2.07(3) . . ? C1215 H1214 2.11(3) . . ? C1215 H1216 1.95(3) . . ? C1216 H1215 2.03(2) . . ? C1221 C1223 2.41(5) . . ? C1221 C1224 2.70(5) . . ? C1221 C1225 2.43(5) . . ? C1221 H1216 2.68(3) . . ? C1221 H1222 2.04(3) . . ? C1221 H1226 1.95(3) . . ? C1222 C1224 2.41(5) . . ? C1222 C1225 2.86(5) . . ? C1222 C1226 2.37(4) . . ? C1222 H1216 2.65(3) . . ? C1222 H1223 2.18(3) . . ? C1223 C1225 2.45(5) . . ? C1223 C1226 2.77(5) . . ? C1223 H1222 2.16(3) . . ? C1223 H1224 1.98(3) . . ? C1224 C1226 2.36(5) . . ? C1224 H1223 2.05(3) . . ? C1224 H1225 2.09(3) . . ? C1225 H1224 2.03(4) . . ? C1225 H1226 2.06(4) . . ? C1226 H1225 2.13(3) . . ? C21 C23 2.59(3) . . ? C22 C24 2.57(3) . . ? C23 H24 2.29(2) . . ? P21 C2112 2.81(3) . . ? P21 C2116 2.79(4) . . ? P21 C2122 2.83(3) . . ? P21 C2126 2.81(3) . . ? P21 P22 2.966(10) . . ? P21 H20a 2.359(7) . . ? P21 H20b 2.357(7) . . ? C2111 C2113 2.45(4) . . ? C2111 C2114 2.71(4) . . ? C2111 C2115 2.44(5) . . ? C2111 C2121 2.86(4) . . ? C2111 C20 2.88(4) . . ? C2111 H2112 2.05(2) . . ? C2111 H2116 2.08(2) . . ? C2111 H2122 2.67(3) . . ? C2112 C2114 2.37(5) . . ? C2112 C2115 2.81(5) . . ? C2112 C2116 2.44(4) . . ? C2112 H2113 2.13(3) . . ? C2113 C2115 2.45(5) . . ? C2113 C2116 2.87(4) . . ? C2113 H2112 2.12(4) . . ? C2113 H2114 2.01(4) . . ? C2114 C2116 2.37(5) . . ? C2114 H2113 2.08(3) . . ? C2114 H2115 2.02(3) . . ? C2115 H2114 1.93(4) . . ? C2115 H2116 2.15(4) . . ? C2116 H2115 2.06(3) . . ? C2121 C2123 2.37(4) . . ? C2121 C2124 2.77(4) . . ? C2121 C2125 2.32(4) . . ? C2121 C20 2.91(3) . . ? C2121 H2122 2.04(3) . . ? C2121 H2126 2.07(3) . . ? C2122 C2124 2.42(4) . . ? C2122 C2125 2.70(4) . . ? C2122 C2126 2.40(4) . . ? C2122 H2123 2.02(2) . . ? C2123 C2125 2.34(4) . . ? C2123 C2126 2.75(4) . . ? C2123 H2122 2.01(3) . . ? C2123 H2124 2.09(3) . . ? C2124 C2126 2.39(4) . . ? C2124 H2123 2.08(3) . . ? C2124 H2125 1.99(3) . . ? C2125 H2124 2.01(3) . . ? C2125 H2126 2.03(3) . . ? C2126 H2125 1.99(3) . . ? C20 C2211 2.86(4) . . ? C20 C2221 2.87(4) . . ? C20 H2112 2.50(3) . . ? C20 H2222 2.68(3) . . ? P22 C2212 2.82(3) . . ? P22 C2216 2.82(3) . . ? P22 C2222 2.80(3) . . ? P22 C2226 2.79(3) . . ? P22 H20a 2.358(8) . . ? P22 H20b 2.360(8) . . ? C2211 C2213 2.38(4) . . ? C2211 C2214 2.77(4) . . ? C2211 C2215 2.37(4) . . ? C2211 C2221 2.88(4) . . ? C2211 H2212 2.02(3) . . ? C2211 H2216 2.03(3) . . ? C2212 C2214 2.34(4) . . ? C2212 C2215 2.71(4) . . ? C2212 C2216 2.35(5) . . ? C2212 H2213 1.98(3) . . ? C2213 C2215 2.42(5) . . ? C2213 C2216 2.75(4) . . ? C2213 H2212 1.92(3) . . ? C2213 H2214 2.08(3) . . ? C2214 C2216 2.40(4) . . ? C2214 H2213 2.05(4) . . ? C2214 H2215 2.04(3) . . ? C2215 H2214 2.14(3) . . ? C2215 H2216 2.01(3) . . ? C2216 H2215 2.03(3) . . ? C2221 C2223 2.37(4) . . ? C2221 C2224 2.79(4) . . ? C2221 C2225 2.41(4) . . ? C2221 H2216 2.59(3) . . ? C2221 H2222 1.98(3) . . ? C2221 H2226 2.10(3) . . ? C2222 C2224 2.43(4) . . ? C2222 C2225 2.74(4) . . ? C2222 C2226 2.39(4) . . ? C2222 H2223 2.07(3) . . ? C2223 C2225 2.35(4) . . ? C2223 C2226 2.76(4) . . ? C2223 H2222 2.08(3) . . ? C2223 H2224 2.10(3) . . ? C2224 C2226 2.40(4) . . ? C2224 H2223 2.08(3) . . ? C2224 H2225 2.00(3) . . ? C2225 H2224 2.03(3) . . ? C2225 H2226 2.02(3) . . ? C2226 H2225 2.03(3) . . ? H0112 H0113 2.37689(15) . . ? H0113 H0114 2.38386(16) . . ? H0114 H0115 2.2525(2) . . ? H0115 H0116 2.34977(15) . . ? H0122 H01b 2.3246(2) . . ? H0123 H0124 2.2935(3) . . ? H0124 H0125 2.2695(2) . . ? H01a H01b 1.55151(12) . . ? H01a H02b 2.31970(16) . . ? H01b H02a 2.33080(18) . . ? H02a H02b 1.55123(13) . . ? H02b H0212 2.32898(15) . . ? H0212 H0213 2.36789(17) . . ? H0213 H0214 2.33507(19) . . ? H0214 H0215 2.3786(3) . . ? H0214 H1115 2.3235(2) . 2 ? H0215 H0216 2.32122(17) . . ? H0222 H0223 2.32659(17) . . ? H0223 H0224 2.2870(2) . . ? H0224 H0225 2.3892(2) . . ? H0225 H0226 2.35758(17) . . ? H14 H1122 2.2857(2) . . ? H1112 H1113 2.39481(17) . . ? H1112 H10b 2.3123(2) . . ? H1113 H1114 2.3232(2) . . ? H1114 H1115 2.3241(3) . . ? H1115 H1116 2.39953(17) . . ? H1116 H2115 2.30698(16) . '2 545' ? H1123 H1124 2.33195(19) . . ? H1124 H1125 2.2510(2) . . ? H1125 H24 2.24654(15) . '4 565' ? H1126 H10a 2.31483(18) . . ? H1126 H24 2.3289(2) . '4 565' ? H10a H10b 1.5513(2) . . ? H10a H1222 2.2537(2) . . ? H1212 H1213 2.27556(16) . . ? H1213 H1214 2.34373(18) . . ? H1214 H1215 2.3945(3) . . ? H1215 H1216 2.27081(15) . . ? H1223 H1224 2.30324(18) . . ? H1224 H1225 2.3562(2) . . ? H2112 H20b 2.0211(2) . . ? H2113 H2114 2.37400(18) . . ? H2114 H2115 2.27022(16) . . ? H2122 H2123 2.31533(18) . . ? H2124 H2125 2.28770(16) . . ? H2125 H2126 2.29225(17) . . ? H20a H20b 1.55145(10) . . ? H20a H2222 2.0177(2) . . ? H2212 H2213 2.22079(15) . . ? H2213 H2214 2.3557(3) . . ? H2215 H2216 2.34218(16) . . ? H2222 H2223 2.38165(18) . . ? H2224 H2225 2.29711(16) . . ? H2225 H2226 2.31984(18) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 3848 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 29 _reflns_limit_k_min 0 _reflns_limit_k_max 18 _reflns_limit_l_min -40 _reflns_limit_l_max 39 _reflns_number_observed ? _reflns_d_resolution_high .726 _reflns_d_resolution_low 21.122 _diffrn_reflns_av_sigmaI/netI .1 _diffrn_reflns_theta_min .96 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970' _refine_ls_matrix_type atomblock _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .223 _refine_ls_wR_factor_all .206 _refine_ls_goodness_of_fit_all 1.223 _refine_ls_shift/su_mean .012 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_br595 _database_code_CSD 169977 _audit_creation_method Xtal3.6 _audit_creation_date 01-04-01 _audit_update_record ? # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C20.5 H33 Cl1 P2 Pt1' _chemical_formula_moiety ? _chemical_formula_weight 571.97 _chemical_melting_point ? _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'p_42/n_m_c #:2' _symmetry_space_group_name_Hall -p_4ac_2a loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2+x,-y,-z 1/2-x,1/2-y,+z -x,1/2+y,-z 1/2+y,1/2+x,1/2-z +y,1/2-x,1/2+z 1/2-y,+x,1/2+z -y,-x,1/2-z -x,-y,-z 1/2-x,+y,+z 1/2+x,1/2+y,-z +x,1/2-y,+z 1/2-y,1/2-x,1/2+z -y,1/2+x,1/2-z 1/2+y,-x,1/2-z +y,+x,1/2+z _cell_length_a 12.3036(8) _cell_length_b 12.3036(8) _cell_length_c 16.4550(10) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 2490.9(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.525 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 5486 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 24.4 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu 5.87 _exptl_crystal_description block _exptl_crystal_size_max .65 _exptl_crystal_size_mid .24 _exptl_crystal_size_min .21 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .523 _exptl_absorpt_correction_T_max .894 _diffrn_reflns_number 26428 _reflns_number_total 1787 _reflns_Friedel_coverage ? _reflns_number_gt 1288 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.05 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .026 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .017 _refine_ls_wR_factor_ref .034 _refine_ls_goodness_of_fit_ref 1.366 _refine_ls_number_reflns 1288 _refine_ls_number_parameters 78 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .037 _refine_diff_density_min -.478 _refine_diff_density_max .538 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 82 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 132 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cl ? 0 4 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' Pt ? 0 4 -2.352 8.388 'Int Tables Vol IV Tables 2.2B and 2.3.1' 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_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt .75000 .75000 .276436(12) .04049(15) Uani ? ? 1.00000 ? ? P .60023(8) .75000 .36203(6) .0450(5) Uani ? ? 1.00000 ? ? C11 .5126(3) .6325(3) .34135(18) .062(2) Uani ? ? 1.00000 ? ? C12 .5689(5) .5232(4) .3557(4) .105(3) Uani ? ? 1.00000 ? ? C21 .6157(4) .75000 .4725(2) .057(3) Uani ? ? 1.00000 ? ? C22 .5108(5) .75000 .5227(3) .082(4) Uani ? ? 1.00000 ? ? C1 .6399(4) .75000 .1890(2) .052(2) Uani ? ? 1.00000 ? ? C2 .5710(3) .75000 .1358(3) .053(2) Uani ? ? 1.00000 ? ? C3 .4921(4) .75000 .0754(2) .054(2) Uani ? ? 1.00000 ? ? C4 .4258(5) .75000 .0241(3) .076(4) Uani ? ? 1.00000 ? ? C0 .75000 .3046(18) .247(4) .11(2) Uani ? ? .25000 ? ? Cl1 .75000 .2051(3) .1692(2) .137(4) Uani ? ? .50000 ? ? H11a .49002 .63686 .28587 .08000 Uiso ? ? 1.00000 ? ? H11b .45017 .63820 .37531 .08000 Uiso ? ? 1.00000 ? ? H12a .51527 .46823 .34634 .14800 Uiso ? ? 1.00000 ? ? H12b .59170 .52137 .40993 .14800 Uiso ? ? 1.00000 ? ? H12c .62581 .51687 .31923 .14800 Uiso ? ? 1.00000 ? ? H21 .65562 .81304 .48696 .08300 Uiso ? ? 1.00000 ? ? H22a .52945 .75000 .57893 .12000 Uiso ? ? 1.00000 ? ? H22b .46996 .68716 .51015 .12000 Uiso ? ? 1.00000 ? ? H4 .37108 .75000 -.01744 .10000 Uiso ? ? 1.00000 ? ? H0 .67848 .33609 .25354 .17200 Uiso ? ? .25000 ? ? 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 Pt .03979(15) .04587(16) .03583(15) .00000 .00000 .00000 P .0403(5) .0521(6) .0424(5) .00000 -.0012(5) .00000 C11 .0570(18) .075(2) .0548(17) -.0208(16) -.0008(15) -.0001(16) C12 .123(4) .064(2) .128(4) -.024(2) -.032(3) .016(3) C21 .052(3) .076(3) .042(2) .00000 -.0011(17) .00000 C22 .064(4) .127(5) .056(3) .00000 .017(3) .00000 C1 .054(2) .063(3) .039(2) .00000 .0025(18) .00000 C2 .056(2) .060(2) .042(2) .00000 .002(2) .00000 C3 .059(3) .054(2) .050(2) .00000 -.006(2) .00000 C4 .085(4) .074(4) .068(3) .00000 -.026(3) .00000 C0 .15(3) .086(18) .090(14) .00000 .00000 -.03(3) Cl1 .141(3) .186(6) .0833(17) .00000 .00000 -.051(2) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Pt P . . 2.3193(10) ? Pt C1 . . 1.976(4) ? Pt P . '3 665' 2.3193(10) ? Pt C1 . '3 665' 1.976(4) ? P C11 . . 1.835(3) ? P C21 . . 1.828(4) ? P C11 . '12 565' 1.835(3) ? C11 C12 . . 1.531(6) ? C11 H11a . . .956(3) ? C11 H11b . . .953(3) ? C12 H12a . . .957(5) ? C12 H12b . . .936(6) ? C12 H12c . . .925(6) ? C21 C22 . . 1.532(7) ? C21 H21 . . .948(2) ? C21 H21 . '12 565' .948(2) ? C22 H22a . . .953(5) ? C22 H22b . . .945(4) ? C22 H22b . '12 565' .945(4) ? C1 C2 . . 1.218(6) ? C2 C3 . . 1.390(6) ? C3 C4 . . 1.174(7) ? C4 H4 . . .960(5) ? C0 Cl1 . . 1.77(4) ? C0 H0 . . .968(11) ? C0 C0 . '3 655' 1.34(3) ? C0 Cl1 . '3 655' 1.28(6) ? C0 C0 . '5 545' .96(2) ? C0 Cl1 . '5 545' 1.63(5) ? C0 C0 . '8 665' .96(2) ? C0 Cl1 . '8 665' 1.63(5) ? C0 H0 . '8 665' 1.079(4) ? C0 H0 . '10 655' .968(11) ? C0 H0 . '15 565' 1.079(4) ? Cl1 Cl1 . '3 655' 1.104(6) ? Cl1 H0 . '5 545' 1.687(3) ? Cl1 H0 . '14 645' 1.687(3) ? H0 H0 . '8 665' .279005(11) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published P Pt C1 . . . 84.13(12) ? P Pt P . . '3 665' 105.22(4) ? P Pt C1 . . '3 665' 170.65(12) ? C1 Pt P . . '3 665' 170.65(12) ? C1 Pt C1 . . '3 665' 86.52(17) ? P Pt C1 '3 665' . '3 665' 84.13(12) ? Pt P C11 . . . 110.74(10) ? Pt P C21 . . . 121.41(15) ? Pt P C11 . . '12 565' 110.74(10) ? C11 P C21 . . . 104.22(13) ? C11 P C11 . . '12 565' 103.93(16) ? C21 P C11 . . '12 565' 104.22(13) ? P C11 C12 . . . 113.4(3) ? P C11 H11a . . . 107.7(3) ? P C11 H11b . . . 107.9(3) ? C12 C11 H11a . . . 109.1(4) ? C12 C11 H11b . . . 109.8(3) ? H11a C11 H11b . . . 108.8(3) ? C11 C12 H12a . . . 106.5(5) ? C11 C12 H12b . . . 107.7(4) ? C11 C12 H12c . . . 108.5(4) ? H12a C12 H12b . . . 110.0(5) ? H12a C12 H12c . . . 111.0(5) ? H12b C12 H12c . . . 112.9(6) ? P C21 C22 . . . 116.7(3) ? P C21 H21 . . . 107.7(2) ? P C21 H21 . . '12 565' 107.7(2) ? C22 C21 H21 . . . 107.5(3) ? C22 C21 H21 . . '12 565' 107.5(3) ? H21 C21 H21 . . '12 565' 109.8(4) ? C21 C22 H22a . . . 108.7(5) ? C21 C22 H22b . . . 109.3(3) ? C21 C22 H22b . . '12 565' 109.3(3) ? H22a C22 H22b . . . 109.9(3) ? H22a C22 H22b . . '12 565' 109.9(3) ? H22b C22 H22b . . '12 565' 109.7(6) ? Pt C1 C2 . . . 179.2(4) ? C1 C2 C3 . . . 179.8(4) ? C2 C3 C4 . . . 179.7(5) ? C3 C4 H4 . . . 179.4(6) ? Cl1 C0 H0 . . . 111(3) ? Cl1 C0 C0 . . '3 655' 46(3) ? Cl1 C0 Cl1 . . '3 655' 38.4(12) ? Cl1 C0 C0 . . '5 545' 66(4) ? Cl1 C0 Cl1 . . '5 545' 109.0(12) ? Cl1 C0 C0 . . '8 665' 66(4) ? Cl1 C0 Cl1 . . '8 665' 109.0(12) ? Cl1 C0 H0 . . '8 665' 97(3) ? Cl1 C0 H0 . . '10 655' 111(3) ? Cl1 C0 H0 . . '15 565' 97(3) ? H0 C0 C0 . . '3 655' 113.6(14) ? H0 C0 Cl1 . . '3 655' 99(4) ? H0 C0 C0 . . '5 545' 155(4) ? H0 C0 Cl1 . . '5 545' 76(3) ? H0 C0 C0 . . '8 665' 68.2(11) ? H0 C0 Cl1 . . '8 665' 112(4) ? H0 C0 H0 . . '8 665' 14.37(13) ? H0 C0 H0 . . '10 655' 131(3) ? H0 C0 H0 . . '15 565' 145(3) ? C0 C0 Cl1 '3 655' . '3 655' 85(3) ? C0 C0 C0 '3 655' . '5 545' 45.3(14) ? C0 C0 Cl1 '3 655' . '5 545' 66(3) ? C0 C0 C0 '3 655' . '8 665' 45.3(14) ? C0 C0 Cl1 '3 655' . '8 665' 66(3) ? C0 C0 H0 '3 655' . '8 665' 101.1(12) ? C0 C0 H0 '3 655' . '10 655' 113.6(14) ? C0 C0 H0 '3 655' . '15 565' 101.1(12) ? Cl1 C0 C0 '3 655' . '5 545' 92(5) ? Cl1 C0 Cl1 '3 655' . '5 545' 143.5(17) ? Cl1 C0 C0 '3 655' . '8 665' 92(5) ? Cl1 C0 Cl1 '3 655' . '8 665' 143.5(17) ? Cl1 C0 H0 '3 655' . '8 665' 91(3) ? Cl1 C0 H0 '3 655' . '10 655' 99(4) ? Cl1 C0 H0 '3 655' . '15 565' 91(3) ? C0 C0 Cl1 '5 545' . '5 545' 82(4) ? C0 C0 C0 '5 545' . '8 665' 89(2) ? C0 C0 Cl1 '5 545' . '8 665' 52(4) ? C0 C0 H0 '5 545' . '8 665' 146(3) ? C0 C0 H0 '5 545' . '10 655' 68.2(11) ? C0 C0 H0 '5 545' . '15 565' 56.4(10) ? Cl1 C0 C0 '5 545' . '8 665' 52(4) ? Cl1 C0 Cl1 '5 545' . '8 665' 39.5(13) ? Cl1 C0 H0 '5 545' . '8 665' 76(2) ? Cl1 C0 H0 '5 545' . '10 655' 112(4) ? Cl1 C0 H0 '5 545' . '15 565' 115(4) ? C0 C0 Cl1 '8 665' . '8 665' 82(4) ? C0 C0 H0 '8 665' . '8 665' 56.4(10) ? C0 C0 H0 '8 665' . '10 655' 155(4) ? C0 C0 H0 '8 665' . '15 565' 146(3) ? Cl1 C0 H0 '8 665' . '8 665' 115(4) ? Cl1 C0 H0 '8 665' . '10 655' 76(3) ? Cl1 C0 H0 '8 665' . '15 565' 76(2) ? H0 C0 H0 '8 665' . '10 655' 145(3) ? H0 C0 H0 '8 665' . '15 565' 158(2) ? H0 C0 H0 '10 655' . '15 565' 14.37(13) ? C0 Cl1 C0 . . '3 655' 49.2(18) ? C0 Cl1 Cl1 . . '3 655' 46.2(14) ? C0 Cl1 C0 . . '5 545' 32.3(10) ? C0 Cl1 H0 . . '5 545' 65.8(10) ? C0 Cl1 C0 . . '8 665' 32.3(10) ? C0 Cl1 H0 . . '14 645' 65.8(10) ? C0 Cl1 Cl1 '3 655' . '3 655' 95.4(11) ? C0 Cl1 C0 '3 655' . '5 545' 35.8(14) ? C0 Cl1 H0 '3 655' . '5 545' 39.8(2) ? C0 Cl1 C0 '3 655' . '8 665' 35.8(14) ? C0 Cl1 H0 '3 655' . '14 645' 39.8(2) ? Cl1 Cl1 C0 '3 655' . '5 545' 70.2(7) ? Cl1 Cl1 H0 '3 655' . '5 545' 101.2(2) ? Cl1 Cl1 C0 '3 655' . '8 665' 70.2(7) ? Cl1 Cl1 H0 '3 655' . '14 645' 101.2(2) ? C0 Cl1 H0 '5 545' . '5 545' 33.8(4) ? C0 Cl1 C0 '5 545' . '8 665' 48.6(15) ? C0 Cl1 H0 '5 545' . '14 645' 71.7(12) ? H0 Cl1 C0 '5 545' . '8 665' 71.7(12) ? H0 Cl1 H0 '5 545' . '14 645' 77.77(14) ? C0 Cl1 H0 '8 665' . '14 645' 33.8(5) ? C0 H0 Cl1 . . '5 545' 70(3) ? C0 H0 C0 . . '8 665' 55.4(18) ? C0 H0 H0 . . '8 665' 106(2) ? Cl1 H0 C0 '5 545' . '8 665' 50(3) ? Cl1 H0 H0 '5 545' . '8 665' 92.08(10) ? C0 H0 H0 '8 665' . '8 665' 59.4(18) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Pt C11 3.429(3) . '10 655' ? Pt C11 3.429(3) . '12 565' ? Pt C11 3.429(3) . '3 665' ? Pt C11 3.429(3) . . ? Pt C12 3.801(5) . '12 565' ? Pt C12 3.801(5) . . ? Pt C12 3.801(5) . '3 665' ? Pt C12 3.801(5) . '10 655' ? Pt C21 3.625(4) . . ? Pt C21 3.625(4) . '3 665' ? Pt C2 3.194(4) . '3 665' ? Pt C2 3.194(4) . . ? Pt H11a 3.4919(2) . '3 665' ? Pt H11a 3.4919(2) . '10 655' ? Pt H11a 3.4919(2) . . ? Pt H11a 3.4919(2) . '12 565' ? Pt H12c 3.32535(17) . '12 565' ? Pt H12c 3.32535(17) . . ? Pt H12c 3.32535(17) . '3 665' ? Pt H12c 3.32535(17) . '10 655' ? Pt H21 3.7350(3) . '12 565' ? Pt H21 3.7350(3) . . ? Pt H21 3.7350(3) . '3 665' ? Pt H21 3.7350(3) . '10 655' ? P C12 2.819(4) . . ? P C12 2.819(4) . '12 565' ? P C22 2.864(5) . . ? P C1 2.889(4) . . ? P H11a 2.3124(8) . . ? P H11a 2.3124(8) . '12 565' ? P H11b 2.3127(8) . '12 565' ? P H11b 2.3127(8) . . ? P H21 2.3004(10) . '12 565' ? P H21 2.3004(10) . . ? C11 C11 2.890(5) . '12 565' ? C11 C21 2.891(5) . . ? C11 H12a 2.024(4) . . ? C11 H12b 2.023(3) . . ? C11 H12c 2.024(3) . . ? C12 H11a 2.053(5) . . ? C12 H11b 2.059(5) . . ? C21 H22a 2.048(4) . . ? C21 H22b 2.049(4) . '12 565' ? C21 H22b 2.049(4) . . ? C22 H21 2.030(6) . '12 565' ? C22 H21 2.030(6) . . ? C1 C1 2.708(6) . '3 665' ? C1 C3 2.608(6) . . ? C2 C4 2.564(7) . . ? C3 H4 2.133(4) . . ? C0 H0 1.879(19) . '14 645' ? C0 H0 1.879(19) . '5 545' ? C0 H0 1.95(2) . '3 655' ? C0 H0 1.95(2) . 12 ? Cl1 Cl1 2.772(5) . '5 545' ? Cl1 Cl1 2.772(5) . '8 665' ? Cl1 H0 2.188(3) . '15 565' ? Cl1 H0 2.301(4) . '10 655' ? Cl1 H0 2.188(3) . '8 665' ? Cl1 H0 2.301(4) . . ? Cl1 H0 1.720(3) . '3 655' ? Cl1 H0 1.720(3) . 12 ? H11a H11b 1.55134(9) . . ? H11a H12a 2.32190(12) . . ? H11a H12c 2.29610(10) . . ? H11b H12a 2.28956(13) . . ? H11b H12b 2.32872(10) . . ? H11b H22b 2.31197(13) . . ? H12a H12b 1.55134(6) . . ? H12a H12c 1.55140(8) . . ? H12b H12c 1.55134(9) . . ? H21 H21 2.32243(15) . '10 655' ? H21 H21 1.55124(10) . '12 565' ? H21 H22a 2.30253(9) . . ? H21 H22b 2.31594(15) . '12 565' ? H22a H22b 1.55384(6) . . ? H22a H22b 1.55384(6) . '12 565' ? H22b H22b 1.54632(10) . '12 565' ? H0 H0 1.95092(13) . '15 565' ? H0 H0 1.75991(11) . '10 655' ? H0 H0 1.95092(13) . '14 645' ? H0 H0 2.11843(14) . 12 ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1124 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 11 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 22 _reflns_number_observed ? _reflns_d_resolution_high .732 _reflns_d_resolution_low 9.834 _diffrn_reflns_av_sigmaI/netI .034 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970' _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .032 _refine_ls_wR_factor_all .036 _refine_ls_goodness_of_fit_all 1.234 _refine_ls_shift/su_mean .001 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_br633 _database_code_CSD 169978 _audit_creation_method Xtal3.6 _audit_creation_date 01-04-01 _audit_update_record ? # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C129 H123 O5.5 P8 Pt4 S4.5' _chemical_formula_moiety ? _chemical_formula_weight 2933.81 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/c_1 _symmetry_space_group_name_Hall -p_2ybc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 21.5240(10) _cell_length_b 30.235(2) _cell_length_c 19.1550(10) _cell_angle_alpha 90.00000 _cell_angle_beta 91.9370(10) _cell_angle_gamma 90.00000 _cell_volume 12458.5(12) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.564 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7551 _cell_measurement_theta_min 0 _cell_measurement_theta_max 28.3 _cell_measurement_temperature 300 _exptl_absorpt_coefficient_mu 4.707 _exptl_crystal_description rod _exptl_crystal_size_max .35 _exptl_crystal_size_mid .1 _exptl_crystal_size_min .1 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multiscan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .6 _exptl_absorpt_correction_T_max .831 _diffrn_reflns_number 139421 _reflns_number_total 21456 _reflns_Friedel_coverage ? _reflns_number_gt 9947 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 24.79 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .145 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .052 _refine_ls_wR_factor_ref .05 _refine_ls_goodness_of_fit_ref 1.232 _refine_ls_number_reflns 9947 _refine_ls_number_parameters 1365 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .282 _refine_diff_density_min -.86 _refine_diff_density_max 2.019 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 516 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 492 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 22 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 32 .090027 .094971 'Int Tables Vol IV Tables 2.2B and 2.3.1' Pt ? 0 16 -2.352 8.388 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 18 .109985 .124023 'Int Tables Vol IV Tables 2.2B and 2.3.1' 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_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 .01329(3) .572987(16) .31127(3) .0527(4) Uani ? ? 1.00000 ? ? Pt2 .35615(3) .64199(2) .37486(3) .0710(4) Uani ? ? 1.00000 ? ? Pt3 .48229(3) .436013(18) .18181(3) .0618(4) Uani ? ? 1.00000 ? ? Pt4 .13606(3) .372122(18) .10258(3) .0562(4) Uani ? ? 1.00000 ? ? P11 -.02734(18) .63556(11) .35783(19) .055(3) Uani ? ? 1.00000 ? ? C111 -.1005(6) .6211(4) .3964(7) .069(10) Uani ? ? 1.00000 ? ? C1111 -.0496(6) .6747(4) .2894(6) .055(9) Uani ? ? 1.00000 ? ? C1112 -.0145(7) .6763(4) .2318(7) .078(11) Uani ? ? 1.00000 ? ? C1113 -.0273(8) .7059(5) .1777(8) .090(13) Uani ? ? 1.00000 ? ? C1114 -.0775(9) .7338(5) .1837(8) .108(15) Uani ? ? 1.00000 ? ? C1115 -.1137(9) .7322(5) .2428(8) .110(14) Uani ? ? 1.00000 ? ? C1116 -.0983(7) .7030(4) .2946(7) .073(11) Uani ? ? 1.00000 ? ? C1121 .0142(6) .6677(4) .4233(6) .056(9) Uani ? ? 1.00000 ? ? C1122 .0696(7) .6862(4) .4071(7) .067(10) Uani ? ? 1.00000 ? ? C1123 .1055(7) .7101(5) .4562(8) .082(11) Uani ? ? 1.00000 ? ? C1124 .0847(7) .7155(4) .5212(7) .073(11) Uani ? ? 1.00000 ? ? C1125 .0296(8) .6981(4) .5387(7) .084(12) Uani ? ? 1.00000 ? ? C1126 -.0059(7) .6743(4) .4888(7) .071(10) Uani ? ? 1.00000 ? ? P12 -.08297(19) .54357(11) .3250(2) .062(3) Uani ? ? 1.00000 ? ? C121 -.1356(6) .5890(4) .3488(8) .071(10) Uani ? ? 1.00000 ? ? C1211 -.1217(6) .5148(4) .2532(7) .065(10) Uani ? ? 1.00000 ? ? C1212 -.1026(8) .5179(6) .1898(7) .108(14) Uani ? ? 1.00000 ? ? C1213 -.1314(9) .4942(7) .1342(8) .143(17) Uani ? ? 1.00000 ? ? C1214 -.1820(8) .4690(6) .1466(9) .117(15) Uani ? ? 1.00000 ? ? C1215 -.2061(9) .4663(6) .2159(9) .131(17) Uani ? ? 1.00000 ? ? C1216 -.1741(8) .4896(6) .2665(9) .109(14) Uani ? ? 1.00000 ? ? C1221 -.0836(6) .5035(4) .3963(7) .067(10) Uani ? ? 1.00000 ? ? C1222 -.0483(9) .4685(5) .3952(9) .125(16) Uani ? ? 1.00000 ? ? C1223 -.0466(9) .4388(6) .4486(10) .139(18) Uani ? ? 1.00000 ? ? C1224 -.0823(9) .4418(5) .5021(8) .112(15) Uani ? ? 1.00000 ? ? C1225 -.1174(11) .4761(6) .5075(11) .152(18) Uani ? ? 1.00000 ? ? C1226 -.1213(10) .5089(5) .4520(11) .144(18) Uani ? ? 1.00000 ? ? C11 .0976(7) .5961(4) .3112(7) .066(10) Uani ? ? 1.00000 ? ? C12 .1523(6) .6071(4) .3164(8) .072(10) Uani ? ? 1.00000 ? ? C13 .2141(7) .6200(4) .3286(7) .075(11) Uani ? ? 1.00000 ? ? C14 .2689(7) .6288(4) .3441(8) .084(12) Uani ? ? 1.00000 ? ? P21 .4554(2) .65756(17) .4077(3) .123(4) Uani ? ? 1.00000 ? ? C2111 .5095(7) .6673(5) .3422(10) .112(14) Uani ? ? 1.00000 ? ? C2112 .5349(16) .6288(10) .2956(16) .099(11) Uiso ? ? .50000 ? ? C2113 .5703(16) .6304(11) .2355(17) .108(12) Uiso ? ? .50000 ? ? C2114 .5870(16) .6699(10) .2018(17) .102(11) Uiso ? ? .50000 ? ? C2115 .5659(14) .7070(9) .2362(15) .079(9) Uiso ? ? .50000 ? ? C2116 .5259(14) .7054(9) .2963(15) .076(9) Uiso ? ? .50000 ? ? C2112' .5220(15) .6394(10) .3049(16) .095(11) Uiso ? ? .50000 ? ? C2113' .5629(16) .6533(10) .2434(17) .104(12) Uiso ? ? .50000 ? ? C2114' .5826(16) .6918(11) .2474(17) .107(12) Uiso ? ? .50000 ? ? C2115' .5620(15) .7218(9) .2939(16) .087(10) Uiso ? ? .50000 ? ? C2116' .5294(15) .7103(10) .3521(16) .091(10) Uiso ? ? .50000 ? ? C2121 .4961(11) .6233(7) .4668(11) .163(9) Uiso ? ? 1.00000 ? ? C2122 .5532(18) .5958(12) .476(2) .130(14) Uiso ? ? .50000 ? ? C2123 .582(2) .5650(14) .522(2) .163(18) Uiso ? ? .50000 ? ? C2124 .5388(18) .5402(11) .5571(19) .124(14) Uiso ? ? .50000 ? ? C2125 .486(2) .5491(15) .548(2) .19(2) Uiso ? ? .50000 ? ? C2126 .4520(18) .5905(12) .512(2) .127(14) Uiso ? ? .50000 ? ? C2122' .565(2) .6405(13) .477(2) .146(16) Uiso ? ? .50000 ? ? C2123' .592(2) .6161(14) .533(2) .176(19) Uiso ? ? .50000 ? ? C2124' .555(2) .5859(12) .564(2) .140(15) Uiso ? ? .50000 ? ? C2125' .491(2) .5765(15) .563(2) .19(2) Uiso ? ? .50000 ? ? C2126' .4783(17) .5923(11) .4847(17) .108(12) Uiso ? ? .50000 ? ? C211 .4542(11) .7194(8) .4319(13) .061(19) Uani ? ? .50000 ? ? C211' .4500(14) .6942(9) .4912(15) .08(2) Uani ? ? .50000 ? ? C221 .4022(7) .7227(4) .4782(8) .086(12) Uani ? ? 1.00000 ? ? P22 .3292(2) .69812(12) .4466(2) .069(3) Uani ? ? 1.00000 ? ? C2211 .2842(7) .7453(4) .4126(7) .070(11) Uani ? ? 1.00000 ? ? C2212 .2512(8) .7414(5) .3499(8) .093(13) Uani ? ? 1.00000 ? ? C2213 .2167(9) .7757(5) .3239(9) .120(16) Uani ? ? 1.00000 ? ? C2214 .2110(9) .8141(6) .3627(10) .124(16) Uani ? ? 1.00000 ? ? C2215 .2456(9) .8191(5) .4236(10) .129(17) Uani ? ? 1.00000 ? ? C2216 .2818(8) .7843(5) .4480(9) .107(14) Uani ? ? 1.00000 ? ? C2221 .2908(7) .6799(4) .5234(7) .075(11) Uani ? ? 1.00000 ? ? C2222 .2518(9) .6446(6) .5200(9) .132(17) Uani ? ? 1.00000 ? ? C2223 .2201(9) .6303(7) .5838(11) .15(2) Uani ? ? 1.00000 ? ? C2224 .2344(11) .6472(8) .6479(9) .17(2) Uani ? ? 1.00000 ? ? C2225 .2637(17) .6821(10) .6418(12) .31(4) Uani ? ? 1.00000 ? ? C2226 .2967(11) .6968(7) .5845(9) .18(2) Uani ? ? 1.00000 ? ? C21 .3846(7) .5896(5) .3214(8) .092(12) Uani ? ? 1.00000 ? ? C22 .4053(7) .5576(5) .2905(8) .083(11) Uani ? ? 1.00000 ? ? C23 .4303(7) .5214(4) .2565(7) .077(11) Uani ? ? 1.00000 ? ? C24 .4508(7) .4899(4) .2271(7) .076(11) Uani ? ? 1.00000 ? ? P31 .52577(19) .37356(12) .1373(2) .064(3) Uani ? ? 1.00000 ? ? C311 .5996(6) .3896(4) .1021(8) .076(11) Uani ? ? 1.00000 ? ? C3111 .4858(6) .3391(4) .0713(6) .061(10) Uani ? ? 1.00000 ? ? C3112 .4291(7) .3227(4) .0868(7) .074(11) Uani ? ? 1.00000 ? ? C3113 .3992(7) .2973(4) .0343(8) .084(12) Uani ? ? 1.00000 ? ? C3114 .4240(8) .2900(5) -.0281(7) .095(13) Uani ? ? 1.00000 ? ? C3115 .4804(7) .3070(5) -.0418(8) .088(12) Uani ? ? 1.00000 ? ? C3116 .5115(7) .3315(4) .0083(7) .077(11) Uani ? ? 1.00000 ? ? C3121 .5476(6) .3352(4) .2049(7) .070(10) Uani ? ? 1.00000 ? ? C3122 .5143(8) .3351(5) .2657(8) .103(14) Uani ? ? 1.00000 ? ? C3123 .5272(9) .3008(7) .3161(8) .132(17) Uani ? ? 1.00000 ? ? C3124 .5713(9) .2714(6) .3076(10) .140(18) Uani ? ? 1.00000 ? ? C3125 .6047(9) .2729(6) .2482(9) .133(17) Uani ? ? 1.00000 ? ? C3126 .5930(8) .3030(5) .1971(8) .100(13) Uani ? ? 1.00000 ? ? P32 .58151(19) .46269(12) .1861(2) .066(3) Uani ? ? 1.00000 ? ? C321 .6341(7) .4185(5) .1553(8) .083(12) Uani ? ? 1.00000 ? ? C3211 .5909(6) .5081(4) .1252(7) .070(10) Uani ? ? 1.00000 ? ? C3212 .5441(8) .5239(5) .0907(9) .112(15) Uani ? ? 1.00000 ? ? C3213 .5497(9) .5572(6) .0416(10) .135(17) Uani ? ? 1.00000 ? ? C3214 .6023(10) .5757(6) .0317(10) .132(17) Uani ? ? 1.00000 ? ? C3215 .6533(9) .5629(6) .0723(13) .16(2) Uani ? ? 1.00000 ? ? C3216 .6466(9) .5284(5) .1214(11) .138(17) Uani ? ? 1.00000 ? ? C3221 .6155(8) .4824(5) .2680(8) .103(14) Uani ? ? 1.00000 ? ? C3222 .6465(12) .4535(7) .3141(11) .19(2) Uani ? ? 1.00000 ? ? C3223 .6748(12) .4736(9) .3789(10) .22(3) Uani ? ? 1.00000 ? ? C3224 .6701(12) .5199(7) .3800(14) .22(3) Uani ? ? 1.00000 ? ? C3225 .638(2) .5364(9) .3444(18) .42(5) Uani ? ? 1.00000 ? ? C3226 .6221(17) .5197(7) .2810(14) .34(4) Uani ? ? 1.00000 ? ? C31 .3931(6) .4155(4) .1685(8) .074(11) Uani ? ? 1.00000 ? ? C32 .3408(7) .4083(4) .1518(8) .077(11) Uani ? ? 1.00000 ? ? C33 .2767(7) .3986(4) .1342(7) .073(11) Uani ? ? 1.00000 ? ? C34 .2248(6) .3899(4) .1185(7) .062(9) Uani ? ? 1.00000 ? ? P41 .0369(2) .34700(14) .0879(2) .077(3) Uani ? ? 1.00000 ? ? C411 .0466(8) .2875(6) .0613(10) .130(17) Uani ? ? 1.00000 ? ? C4111 -.0110(6) .3722(4) .0212(6) .117(6) Uiso ? ? 1.00000 ? ? C4112 .0098(8) .4030(8) -.0211(12) .090(10) Uiso ? ? .50000 ? ? C4113 -.0272(11) .4172(7) -.0796(12) .096(11) Uiso ? ? .50000 ? ? C4114 -.0782(11) .3959(8) -.0986(11) .103(12) Uiso ? ? .50000 ? ? C4115 -.0992(12) .3621(10) -.0596(16) .168(14) Uiso ? ? .50000 ? ? C4116 -.0633(11) .3479(7) .0011(11) .088(10) Uiso ? ? .50000 ? ? C4112' .0179(9) .4173(8) .0112(18) .146(16) Uiso ? ? .50000 ? ? C4113' -.0146(14) .4513(9) -.034(3) .30(3) Uiso ? ? .50000 ? ? C4114' -.0768(15) .4438(9) -.056(3) .36(4) Uiso ? ? .50000 ? ? C4115' -.1052(12) .3994(11) -.046(2) .36(4) Uiso ? ? .50000 ? ? C4116' -.0749(12) .3671(8) .0029(19) .24(2) Uiso ? ? .50000 ? ? C4121 -.0127(6) .3443(4) .1635(7) .071(10) Uani ? ? 1.00000 ? ? C4122 -.0349(7) .3818(5) .1878(8) .090(12) Uani ? ? 1.00000 ? ? C4123 -.0715(8) .3819(6) .2455(9) .123(16) Uani ? ? 1.00000 ? ? C4124 -.0813(8) .3440(7) .2809(9) .134(16) Uani ? ? 1.00000 ? ? C4125 -.0589(8) .3083(6) .2593(9) .118(15) Uani ? ? 1.00000 ? ? C4126 -.0250(8) .3039(5) .1977(10) .117(16) Uani ? ? 1.00000 ? ? P42 .16373(18) .31275(11) .0372(2) .057(3) Uani ? ? 1.00000 ? ? C421 .0933(7) .2842(4) .0085(7) .074(11) Uani ? ? 1.00000 ? ? C4211 .1988(7) .3270(4) -.0424(7) .074(11) Uani ? ? 1.00000 ? ? C4212 .1831(9) .3664(6) -.0763(9) .131(17) Uani ? ? 1.00000 ? ? C4213 .2040(11) .3771(7) -.1457(9) .16(2) Uani ? ? 1.00000 ? ? C4214 .2442(10) .3496(6) -.1747(9) .140(18) Uani ? ? 1.00000 ? ? C4215 .2586(9) .3134(6) -.1464(9) .133(17) Uani ? ? 1.00000 ? ? C4216 .2375(9) .3013(5) -.0784(8) .112(15) Uani ? ? 1.00000 ? ? C4221 .2110(6) .2706(4) .0800(7) .062(10) Uani ? ? 1.00000 ? ? C4222 .2429(7) .2805(4) .1397(7) .067(10) Uani ? ? 1.00000 ? ? C4223 .2790(8) .2480(5) .1735(8) .098(13) Uani ? ? 1.00000 ? ? C4224 .2828(8) .2055(5) .1466(8) .104(14) Uani ? ? 1.00000 ? ? C4225 .2501(8) .1950(5) .0881(8) .099(13) Uani ? ? 1.00000 ? ? C4226 .2137(7) .2275(5) .0540(7) .080(11) Uani ? ? 1.00000 ? ? C41 .1083(6) .4241(4) .1560(7) .063(10) Uani ? ? 1.00000 ? ? C42 .0896(7) .4549(4) .1875(7) .067(10) Uani ? ? 1.00000 ? ? C43 .0651(6) .4905(4) .2280(7) .065(10) Uani ? ? 1.00000 ? ? C44 .0453(6) .5201(4) .2622(7) .059(9) Uani ? ? 1.00000 ? ? C101 .0991(13) .4053(8) .3593(13) .24(3) Uani ? ? 1.00000 ? ? C102 .1745(14) .3541(8) .3013(11) .22(3) Uani ? ? 1.00000 ? ? S1 .1168(4) .3517(2) .3578(4) .186(7) Uani ? ? 1.00000 ? ? O1 .1421(7) .3372(5) .4257(7) .163(13) Uani ? ? 1.00000 ? ? C201 .2759(16) .6548(14) .163(2) .42(3) Uiso ? ? 1.00000 ? ? C202 .394(2) .6136(10) .156(3) .54(7) Uani ? ? 1.00000 ? ? S2 .3582(6) .6631(3) .1535(5) .352(14) Uani ? ? 1.00000 ? ? O2 .3650(8) .6905(5) .0911(8) .221(18) Uani ? ? 1.00000 ? ? C301 .337(2) .5170(10) .0767(19) .38(5) Uani ? ? 1.00000 ? ? C302 .2108(18) .5091(12) .059(2) .36(2) Uiso ? ? 1.00000 ? ? S3 .2602(16) .5476(8) .0760(13) .47(4) Uani ? ? .50000 ? ? S3' .2715(6) .5276(4) .0315(7) .163(12) Uani ? ? .50000 ? ? O3 .2711(8) .5716(5) .0059(9) .204(16) Uani ? ? 1.00000 ? ? C401 .2520(14) .4930(8) .2833(14) .26(4) Uani ? ? 1.00000 ? ? C402 .2870(16) .5161(9) .4087(13) .26(4) Uani ? ? 1.00000 ? ? S4 .2962(6) .4785(3) .3560(7) .141(10) Uani ? ? .50000 ? ? S4' .2428(9) .4789(6) .3700(9) .236(18) Uani ? ? .50000 ? ? O4 .2688(9) .4369(5) .3906(11) .27(2) Uani ? ? 1.00000 ? ? C501 .316(2) .3222(10) .427(2) .22(2) Uiso ? ? .50000 ? ? C502 .3439(13) .3607(8) .3050(12) .07(2) Uani ? ? .50000 ? ? S5 .3531(8) .3161(4) .3633(6) .238(18) Uani ? ? .50000 ? ? O5 .3490(13) .2797(7) .3387(10) .16(3) Uani ? ? .50000 ? ? O01 .2214(8) .4003(4) .5005(7) .174(14) Uani ? ? 1.00000 ? ? H1112 .02089 .65699 .22632 .09800 Uiso ? ? 1.00000 ? ? H1113 -.00176 .70688 .13575 .11300 Uiso ? ? 1.00000 ? ? H1114 -.08931 .75315 .14371 .12000 Uiso ? ? 1.00000 ? ? H1115 -.14708 .75360 .24433 .12900 Uiso ? ? 1.00000 ? ? H1116 -.12397 .70276 .33558 .09500 Uiso ? ? 1.00000 ? ? H1122 .08686 .68396 .35966 .09600 Uiso ? ? 1.00000 ? ? H1123 .14631 .72413 .44495 .10000 Uiso ? ? 1.00000 ? ? H1124 .10923 .73198 .55767 .09600 Uiso ? ? 1.00000 ? ? H1125 .01641 .70173 .58673 .09900 Uiso ? ? 1.00000 ? ? H1126 -.04593 .66336 .50360 .08600 Uiso ? ? 1.00000 ? ? H111a -.12609 .64676 .40358 .08400 Uiso ? ? 1.00000 ? ? H111b -.09397 .60720 .44168 .08400 Uiso ? ? 1.00000 ? ? H121a -.17195 .57624 .37208 .08700 Uiso ? ? 1.00000 ? ? H121b -.15216 .60340 .30783 .08700 Uiso ? ? 1.00000 ? ? H1212 -.06681 .53614 .18177 .11400 Uiso ? ? 1.00000 ? ? H1213 -.11326 .49630 .08696 .16800 Uiso ? ? 1.00000 ? ? H1214 -.20082 .45208 .10760 .13200 Uiso ? ? 1.00000 ? ? H1215 -.23951 .44686 .21997 .14800 Uiso ? ? 1.00000 ? ? H1216 -.19050 .48857 .31311 .13000 Uiso ? ? 1.00000 ? ? H1222 -.01667 .46537 .35799 .14300 Uiso ? ? 1.00000 ? ? H1223 -.01983 .41298 .44658 .15800 Uiso ? ? 1.00000 ? ? H1224 -.08106 .41832 .53631 .13000 Uiso ? ? 1.00000 ? ? H1225 -.14189 .48030 .54847 .18300 Uiso ? ? 1.00000 ? ? H1226 -.15123 .53383 .45276 .15700 Uiso ? ? 1.00000 ? ? H2112 .51528 .59536 .30686 .09300 Uiso ? ? .50000 ? ? H2113 .58210 .60118 .21437 .11500 Uiso ? ? .50000 ? ? H2114 .60879 .66613 .16581 .09700 Uiso ? ? .50000 ? ? H2115 .58481 .73562 .23211 .12700 Uiso ? ? .50000 ? ? H2116 .50318 .73297 .29695 .08200 Uiso ? ? .50000 ? ? H2112' .51931 .61123 .32103 .09300 Uiso ? ? .50000 ? ? H2113' .56930 .62925 .21601 .11500 Uiso ? ? .50000 ? ? H2114' .59333 .70391 .19043 .09700 Uiso ? ? .50000 ? ? H2115' .58351 .75077 .29613 .11600 Uiso ? ? .50000 ? ? H2116' .52295 .72280 .39373 .10200 Uiso ? ? .50000 ? ? H211a .44619 .73735 .39368 .09100 Uiso ? ? .50000 ? ? H211b .49008 .72766 .45777 .09100 Uiso ? ? .50000 ? ? H211'a .48697 .70713 .50367 .10700 Uiso ? ? .50000 ? ? H211'b .43863 .67392 .53122 .10700 Uiso ? ? .50000 ? ? H221a .41359 .70784 .52054 .09800 Uiso ? ? .50000 ? ? H221b .39461 .75258 .48640 .09800 Uiso ? ? .50000 ? ? H221'a .41597 .74179 .44307 .09800 Uiso ? ? .50000 ? ? H221'b .39416 .73822 .51924 .09800 Uiso ? ? .50000 ? ? H2122 .57983 .60093 .43819 .14800 Uiso ? ? .50000 ? ? H2123 .62622 .55937 .52599 .20100 Uiso ? ? .50000 ? ? H2124 .54960 .51956 .59291 .14100 Uiso ? ? .50000 ? ? H2125 .45775 .52307 .55102 .19900 Uiso ? ? .50000 ? ? H2126 .40909 .59909 .52449 .19200 Uiso ? ? .50000 ? ? H2122' .58518 .66349 .45279 .19800 Uiso ? ? .50000 ? ? H2123' .63389 .61862 .54726 .22100 Uiso ? ? .50000 ? ? H2124' .57762 .56656 .59450 .20100 Uiso ? ? .50000 ? ? H2125' .46506 .56439 .59569 .19900 Uiso ? ? .50000 ? ? H2126' .45491 .57410 .45346 .19200 Uiso ? ? .50000 ? ? H2212 .25273 .71467 .32191 .11000 Uiso ? ? 1.00000 ? ? H2213 .19256 .77555 .28015 .14400 Uiso ? ? 1.00000 ? ? H2214 .18425 .83879 .34722 .15100 Uiso ? ? 1.00000 ? ? H2215 .24473 .84723 .44971 .14800 Uiso ? ? 1.00000 ? ? H2216 .30321 .78685 .49482 .12500 Uiso ? ? 1.00000 ? ? H2222 .24359 .62787 .47533 .15200 Uiso ? ? 1.00000 ? ? H2223 .18592 .60759 .57453 .16800 Uiso ? ? 1.00000 ? ? H2224 .21733 .63343 .68772 .19300 Uiso ? ? 1.00000 ? ? H2225 .27584 .69275 .69057 .26100 Uiso ? ? 1.00000 ? ? H2226 .32141 .72213 .59486 .21000 Uiso ? ? 1.00000 ? ? H3112 .41024 .32724 .13283 .09700 Uiso ? ? 1.00000 ? ? H3113 .35637 .28621 .04444 .10700 Uiso ? ? 1.00000 ? ? H3114 .39808 .27127 -.06086 .12200 Uiso ? ? 1.00000 ? ? H3115 .49698 .30082 -.08682 .10500 Uiso ? ? 1.00000 ? ? H3116 .55337 .34311 -.00128 .09700 Uiso ? ? 1.00000 ? ? H3122 .48059 .35826 .27520 .12200 Uiso ? ? 1.00000 ? ? H3123 .49795 .30153 .35836 .14900 Uiso ? ? 1.00000 ? ? H3124 .57335 .24990 .34663 .15700 Uiso ? ? 1.00000 ? ? H3125 .63713 .25084 .24665 .13900 Uiso ? ? 1.00000 ? ? H3126 .61481 .30227 .15680 .11500 Uiso ? ? 1.00000 ? ? H311a .59282 .40699 .05815 .09600 Uiso ? ? 1.00000 ? ? H311b .62403 .36464 .08871 .09600 Uiso ? ? 1.00000 ? ? H321a .67057 .43139 .13611 .09500 Uiso ? ? 1.00000 ? ? H321b .64746 .40004 .19384 .09500 Uiso ? ? 1.00000 ? ? H3212 .50267 .51239 .09565 .13000 Uiso ? ? 1.00000 ? ? H3213 .51599 .56936 .01229 .15500 Uiso ? ? 1.00000 ? ? H3214 .61172 .59929 -.00218 .15400 Uiso ? ? 1.00000 ? ? H3215 .69442 .57850 .07054 .18300 Uiso ? ? 1.00000 ? ? H3216 .68410 .51822 .14667 .16200 Uiso ? ? 1.00000 ? ? H3222 .64193 .42115 .30562 .20200 Uiso ? ? 1.00000 ? ? H3223 .69744 .45366 .41257 .25200 Uiso ? ? 1.00000 ? ? H3224 .68905 .53160 .42768 .29100 Uiso ? ? 1.00000 ? ? H3225 .64585 .56932 .35428 .36600 Uiso ? ? 1.00000 ? ? H3226 .60981 .54464 .24808 .31500 Uiso ? ? 1.00000 ? ? H4112 .05121 .41210 -.01687 .11900 Uiso ? ? .50000 ? ? H4113 -.01731 .44340 -.10109 .12500 Uiso ? ? .50000 ? ? H4114 -.10113 .40153 -.14016 .19700 Uiso ? ? .50000 ? ? H4115 -.14100 .34878 -.06610 .31700 Uiso ? ? .50000 ? ? H4116 -.07817 .32318 .02841 .15800 Uiso ? ? .50000 ? ? H4112' .04987 .42644 .03080 .13300 Uiso ? ? .50000 ? ? H4113' -.00424 .47398 -.05490 .25800 Uiso ? ? .50000 ? ? H4114' -.11157 .46045 -.07772 .40100 Uiso ? ? .50000 ? ? H4115' -.15491 .38706 -.05038 .19700 Uiso ? ? .50000 ? ? H4116' -.09195 .33328 .01370 .15800 Uiso ? ? .50000 ? ? H4122 -.02542 .40944 .16667 .11400 Uiso ? ? 1.00000 ? ? H4123 -.08838 .40983 .25878 .15300 Uiso ? ? 1.00000 ? ? H4124 -.10303 .34924 .32189 .15200 Uiso ? ? 1.00000 ? ? H4125 -.06786 .28304 .28729 .14200 Uiso ? ? 1.00000 ? ? H4126 -.01095 .27728 .18354 .14600 Uiso ? ? 1.00000 ? ? H411a .00586 .27465 .04901 .12400 Uiso ? ? 1.00000 ? ? H411b .05906 .26980 .10515 .12400 Uiso ? ? 1.00000 ? ? H421a .10057 .25396 -.00100 .09100 Uiso ? ? 1.00000 ? ? H421b .07464 .29786 -.03212 .09100 Uiso ? ? 1.00000 ? ? H4212 .15786 .38730 -.05182 .13900 Uiso ? ? 1.00000 ? ? H4213 .18883 .40319 -.16639 .18300 Uiso ? ? 1.00000 ? ? H4214 .26071 .35788 -.21843 .15900 Uiso ? ? 1.00000 ? ? H4215 .28318 .29181 -.17044 .14400 Uiso ? ? 1.00000 ? ? H4216 .25110 .27227 -.05763 .12100 Uiso ? ? 1.00000 ? ? H4222 .24135 .30990 .16078 .08600 Uiso ? ? 1.00000 ? ? H4223 .30458 .25508 .21591 .11500 Uiso ? ? 1.00000 ? ? H4224 .30691 .18296 .17010 .12300 Uiso ? ? 1.00000 ? ? H4225 .25354 .16520 .06827 .11700 Uiso ? ? 1.00000 ? ? H4226 .19033 .21984 .01097 .09600 Uiso ? ? 1.00000 ? ? H101a .08239 .41491 .31630 .28700 Uiso ? ? 1.00000 ? ? H101b .13636 .42244 .37075 .28700 Uiso ? ? 1.00000 ? ? H101c .07038 .41095 .39547 .28700 Uiso ? ? 1.00000 ? ? H102a .19104 .32689 .29146 .25600 Uiso ? ? 1.00000 ? ? H102b .20761 .37358 .31993 .25600 Uiso ? ? 1.00000 ? ? H102c .15972 .36836 .25809 .25600 Uiso ? ? 1.00000 ? ? H201a .27029 .63712 .19645 .45400 Uiso ? ? 1.00000 ? ? H201b .26651 .63754 .11542 .45400 Uiso ? ? 1.00000 ? ? H201c .25725 .68105 .15674 .45400 Uiso ? ? 1.00000 ? ? H202a .43390 .61821 .15448 .74600 Uiso ? ? 1.00000 ? ? H202b .37663 .59906 .11348 .74600 Uiso ? ? 1.00000 ? ? H202c .37915 .59810 .19449 .74600 Uiso ? ? 1.00000 ? ? H301a .32946 .49948 .12359 .35200 Uiso ? ? .50000 ? ? H301b .36637 .53670 .08771 .35200 Uiso ? ? .50000 ? ? H301c .34039 .49721 .04403 .35200 Uiso ? ? .50000 ? ? H301'a .36958 .51979 .05643 .35200 Uiso ? ? .50000 ? ? H301'b .33197 .48755 .10179 .35200 Uiso ? ? .50000 ? ? H301'c .33251 .53779 .11843 .35200 Uiso ? ? .50000 ? ? H302a .21102 .49085 .01489 .41500 Uiso ? ? .50000 ? ? H302b .20281 .48717 .09482 .41500 Uiso ? ? .50000 ? ? H302c .16520 .52233 .05170 .41500 Uiso ? ? .50000 ? ? H302'a .20772 .47595 .06289 .41500 Uiso ? ? .50000 ? ? H302'b .19662 .52073 .09999 .41500 Uiso ? ? .50000 ? ? H302'c .16775 .51185 .02711 .41500 Uiso ? ? .50000 ? ? H401a .25254 .46884 .25049 .26700 Uiso ? ? .50000 ? ? H401b .27369 .51758 .26003 .26700 Uiso ? ? .50000 ? ? H401c .21347 .50119 .29401 .26700 Uiso ? ? .50000 ? ? H401'a .23452 .52037 .27001 .26700 Uiso ? ? .50000 ? ? H401'b .23700 .47016 .25368 .26700 Uiso ? ? .50000 ? ? H401'c .29760 .49552 .27396 .26700 Uiso ? ? .50000 ? ? H402a .30983 .51246 .45253 .27500 Uiso ? ? .50000 ? ? H402b .24440 .52134 .41901 .27500 Uiso ? ? .50000 ? ? H402c .30207 .54518 .39046 .27500 Uiso ? ? .50000 ? ? H402'a .28379 .51541 .45912 .27500 Uiso ? ? .50000 ? ? H402'b .27420 .54722 .39613 .27500 Uiso ? ? .50000 ? ? H402'c .32940 .51422 .39815 .27500 Uiso ? ? .50000 ? ? H501a .33326 .34898 .45067 .33000 Uiso ? ? .50000 ? ? H501b .27582 .32568 .41617 .33000 Uiso ? ? .50000 ? ? H501c .32418 .29862 .45968 .33000 Uiso ? ? .50000 ? ? H502a .30387 .36036 .29112 .12000 Uiso ? ? .50000 ? ? H502b .37171 .35254 .26917 .12000 Uiso ? ? .50000 ? ? H502c .35812 .38556 .32876 .12000 Uiso ? ? .50000 ? ? 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 Pt1 .0470(4) .0473(3) .0635(4) .0017(3) -.0011(3) -.0090(3) Pt2 .0499(4) .0701(4) .0933(5) -.0057(3) .0069(4) -.0326(4) Pt3 .0532(4) .0570(4) .0752(4) .0000(3) .0015(3) -.0125(3) Pt4 .0512(4) .0576(4) .0603(4) -.0042(3) .0101(3) -.0147(3) P11 .060(3) .043(2) .062(3) .0037(18) .004(2) -.0049(19) C111 .066(11) .043(8) .099(12) .001(7) .003(9) -.002(8) C1111 .074(11) .054(8) .038(8) -.002(7) -.001(8) -.009(7) C1112 .084(13) .059(10) .090(12) .015(8) -.020(10) .008(9) C1113 .097(15) .101(12) .074(12) -.004(10) .016(11) .000(10) C1114 .16(2) .099(13) .063(12) .011(12) -.012(12) .014(10) C1115 .145(18) .099(13) .085(13) .050(12) -.001(12) .011(10) C1116 .082(13) .073(10) .066(11) .011(9) .016(9) .000(8) C1121 .070(11) .043(8) .055(9) .006(7) .007(8) .000(7) C1122 .077(12) .061(9) .061(10) .005(8) -.007(9) -.016(8) C1123 .068(12) .088(11) .092(12) -.002(9) .019(10) -.009(9) C1124 .074(12) .080(11) .065(11) -.002(9) -.008(9) -.007(8) C1125 .132(16) .084(11) .035(9) .027(10) -.005(10) .005(8) C1126 .082(12) .067(10) .065(10) .006(8) .012(9) .011(8) P12 .054(3) .054(2) .077(3) -.003(2) -.003(2) -.003(2) C121 .049(10) .068(10) .095(12) .011(8) .009(9) .013(8) C1211 .036(10) .076(10) .083(11) .002(7) -.004(8) -.006(8) C1212 .099(15) .171(17) .052(11) -.060(13) -.011(10) -.011(11) C1213 .14(2) .22(2) .069(13) -.079(16) .002(13) .005(14) C1214 .091(15) .132(15) .126(16) -.009(12) -.034(13) -.046(13) C1215 .14(2) .129(16) .122(16) -.046(13) -.025(15) -.007(13) C1216 .063(13) .148(16) .115(15) -.022(11) -.012(11) -.037(12) C1221 .060(11) .062(9) .082(11) -.004(8) .025(9) .007(8) C1222 .16(2) .099(13) .120(15) .048(13) .042(14) .060(12) C1223 .14(2) .128(16) .151(18) .052(14) .053(15) .073(14) C1224 .136(18) .099(13) .101(14) .014(12) .009(13) .051(11) C1225 .19(2) .110(15) .16(2) -.012(15) .071(18) .033(14) C1226 .16(2) .096(14) .18(2) .019(13) .074(17) .054(13) C11 .070(11) .074(10) .057(10) .036(8) .025(8) -.006(8) C12 .050(10) .070(10) .096(12) .016(8) .020(9) -.016(9) C13 .062(11) .071(10) .092(12) -.016(8) .009(9) -.022(9) C14 .061(12) .060(10) .132(14) -.011(8) .008(10) -.035(10) P21 .056(3) .128(4) .183(6) .005(3) -.016(4) -.097(4) C2111 .053(12) .064(11) .22(2) -.008(9) .008(13) -.035(12) C211 .025(17) .09(2) .07(2) -.013(14) .032(15) -.036(16) C211' .07(2) .08(2) .10(3) .028(18) -.02(2) -.042(19) C221 .072(12) .079(11) .108(13) -.003(9) -.002(10) -.047(10) P22 .060(3) .065(3) .081(3) -.005(2) .008(2) -.021(2) C2211 .069(12) .055(9) .087(12) .013(8) .010(9) -.003(8) C2212 .102(15) .070(11) .108(14) .013(10) .006(12) .009(10) C2213 .15(2) .110(14) .101(15) .030(13) .020(14) .013(12) C2214 .125(18) .109(14) .139(17) .031(12) .023(14) .021(13) C2215 .15(2) .079(12) .158(19) .028(12) .009(15) -.009(12) C2216 .133(17) .073(11) .114(15) .022(11) .002(13) -.030(10) C2221 .066(12) .083(11) .077(11) -.014(9) .006(9) -.031(9) C2222 .14(2) .136(16) .121(16) -.017(14) .023(14) -.023(13) C2223 .109(18) .17(2) .17(2) -.046(14) .070(15) .032(16) C2224 .19(3) .23(2) .090(15) .02(2) .049(16) .016(16) C2225 .52(6) .31(4) .12(2) -.24(4) .13(3) -.06(2) C2226 .23(3) .22(2) .092(15) -.12(2) .066(16) -.075(15) C21 .049(11) .110(12) .117(14) -.030(9) .022(10) -.073(11) C22 .053(11) .107(12) .089(12) -.021(9) .004(9) -.045(10) C23 .071(12) .082(11) .080(11) -.014(9) .014(9) -.038(9) C24 .060(11) .087(11) .080(11) -.025(9) .000(9) -.037(9) P31 .064(3) .054(2) .074(3) .003(2) .000(2) -.005(2) C311 .058(11) .061(10) .109(13) -.003(8) .013(10) -.016(9) C3111 .064(11) .060(9) .058(10) .010(8) -.004(8) -.011(7) C3112 .082(13) .068(10) .072(11) -.001(9) .002(9) -.003(8) C3113 .079(13) .066(10) .106(13) -.015(9) -.015(11) -.011(9) C3114 .149(18) .078(11) .055(11) .026(11) -.021(11) -.021(9) C3115 .081(13) .098(12) .084(12) -.008(10) .002(10) .007(10) C3116 .098(14) .061(9) .072(11) .020(9) -.016(10) -.012(8) C3121 .062(11) .091(11) .057(10) -.003(9) .003(8) -.005(8) C3122 .132(17) .100(13) .076(12) .012(11) -.009(12) .016(10) C3123 .14(2) .20(2) .056(12) -.008(15) -.007(12) .025(12) C3124 .117(18) .131(16) .17(2) .051(13) -.017(15) .069(15) C3125 .104(17) .172(18) .125(16) .068(14) .029(13) .046(14) C3126 .099(15) .097(12) .104(14) .036(11) -.002(12) .030(11) P32 .051(3) .064(3) .083(3) .002(2) -.006(2) -.005(2) C321 .069(12) .077(11) .103(13) .012(9) .016(10) -.003(9) C3211 .059(11) .055(9) .095(12) -.004(8) .000(9) .004(8) C3212 .079(14) .110(14) .146(17) .007(11) -.016(13) .069(12) C3213 .090(16) .151(17) .16(2) .006(13) -.036(15) .047(15) C3214 .14(2) .119(15) .138(17) .028(13) .021(15) .052(13) C3215 .096(18) .124(17) .27(3) -.013(13) .045(19) .012(17) C3216 .110(18) .103(14) .20(2) -.015(12) -.008(16) .068(14) C3221 .117(16) .106(13) .083(13) -.005(11) -.037(12) -.017(10) C3222 .25(3) .19(2) .123(18) .08(2) -.05(2) -.030(17) C3223 .21(3) .33(3) .102(17) .10(3) -.065(19) .04(2) C3224 .20(3) .18(2) .26(3) .00(2) -.09(2) -.09(2) C3225 .67(7) .16(3) .39(5) .13(3) -.37(5) -.06(3) C3226 .60(6) .13(2) .26(3) -.02(3) -.34(4) -.06(2) C31 .047(11) .067(10) .108(13) .002(8) .001(9) -.013(9) C32 .071(12) .067(10) .095(12) -.006(8) .015(10) -.007(9) C33 .073(12) .053(9) .093(12) -.022(8) .022(9) -.024(8) C34 .047(10) .047(8) .093(11) -.006(7) .011(8) -.014(8) P41 .050(3) .101(3) .079(3) .001(2) .005(2) -.028(3) C411 .111(17) .116(15) .164(19) -.030(12) .003(15) -.070(14) C4121 .046(10) .079(10) .087(12) -.002(8) -.002(9) -.012(9) C4122 .089(14) .095(12) .088(12) -.019(10) .053(10) -.033(10) C4123 .091(16) .159(17) .121(16) .036(13) .023(13) .012(14) C4124 .076(15) .23(2) .097(14) .074(15) .008(12) .021(14) C4125 .085(15) .150(16) .122(15) .029(12) .032(12) .062(13) C4126 .096(16) .103(14) .154(18) .024(11) .044(14) .014(12) P42 .057(3) .059(2) .055(3) -.005(2) .007(2) -.016(2) C421 .076(12) .062(9) .085(12) -.010(8) .014(10) -.020(8) C4211 .091(13) .066(10) .065(10) .021(9) .008(9) -.003(8) C4212 .123(18) .144(17) .129(16) .037(13) .044(14) -.011(13) C4213 .20(3) .19(2) .088(15) -.010(18) .031(15) .042(15) C4214 .15(2) .171(19) .103(15) .042(15) .063(14) .014(14) C4215 .15(2) .162(18) .088(14) .061(15) .037(14) .009(13) C4216 .143(19) .107(14) .086(13) .041(12) .000(13) .010(11) C4221 .066(11) .066(9) .055(10) -.020(8) .009(8) -.013(7) C4222 .070(12) .079(10) .052(10) .002(8) .010(8) -.003(8) C4223 .097(15) .104(13) .091(13) .003(11) -.008(11) .012(10) C4224 .129(17) .101(13) .083(13) .023(12) .016(12) .023(10) C4225 .136(17) .069(11) .093(13) .009(11) .007(12) -.008(10) C4226 .088(13) .088(11) .065(11) -.013(9) .009(10) -.019(9) C41 .058(11) .047(8) .085(11) .005(7) .004(9) -.009(8) C42 .067(11) .056(9) .077(11) -.008(8) -.010(9) -.005(8) C43 .058(11) .061(9) .075(11) .004(8) -.007(9) -.001(8) C44 .051(10) .054(9) .072(10) -.002(7) .001(8) -.004(8) C101 .26(3) .26(3) .21(3) .15(3) .07(2) .14(2) C102 .34(4) .21(3) .116(19) -.03(2) .11(2) -.044(18) S1 .190(8) .209(7) .160(6) -.040(6) -.001(6) .055(5) O1 .154(14) .204(14) .131(12) .001(11) -.004(10) .069(10) C202 .51(7) .22(3) .86(10) -.09(4) -.33(7) .35(5) S2 .49(2) .298(12) .263(11) -.194(13) -.081(12) .114(10) O2 .24(2) .237(18) .185(16) -.007(15) .011(15) .069(14) C301 .53(7) .21(3) .39(5) .09(4) -.26(5) .04(3) S3 .70(6) .36(3) .34(3) .25(3) -.22(4) -.15(2) S3' .169(14) .152(11) .166(12) .006(9) -.025(10) .084(9) O3 .179(17) .214(16) .214(17) -.010(13) -.050(14) .042(13) C401 .37(5) .20(3) .20(3) -.10(3) -.04(3) .04(2) C402 .37(5) .23(3) .17(3) -.03(3) -.08(3) -.02(2) S4 .135(11) .096(8) .194(12) -.013(7) .020(9) .055(8) S4' .27(2) .234(17) .208(17) .001(16) .064(16) .018(14) O4 .27(2) .134(13) .39(3) -.016(13) -.01(2) .125(16) C502 .07(2) .08(2) .07(2) .023(17) .023(18) .019(17) S5 .43(3) .129(11) .160(13) .032(14) .096(16) -.005(10) O5 .27(4) .107(19) .090(18) -.10(2) -.02(2) .007(15) O01 .229(18) .153(12) .140(12) .016(12) .009(12) .025(10) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Pt1 P11 . . 2.279(4) ? Pt1 P12 . . 2.278(4) ? Pt1 C11 . . 1.945(15) ? Pt1 C44 . . 1.990(13) ? Pt2 C14 . . 1.990(15) ? Pt2 P21 . . 2.256(4) ? Pt2 P22 . . 2.271(4) ? Pt2 C21 . . 1.994(15) ? Pt3 C24 . . 1.976(13) ? Pt3 P31 . . 2.285(4) ? Pt3 P32 . . 2.282(4) ? Pt3 C31 . . 2.025(13) ? Pt4 C34 . . 1.998(13) ? Pt4 P41 . . 2.274(4) ? Pt4 P42 . . 2.279(4) ? Pt4 C41 . . 1.979(13) ? P11 C111 . . 1.815(14) ? P11 C1111 . . 1.818(12) ? P11 C1121 . . 1.800(12) ? C111 C121 . . 1.516(18) ? C111 H111a . . .964(12) ? C111 H111b . . .970(13) ? C1111 C1112 . . 1.359(19) ? C1111 C1116 . . 1.359(19) ? C1112 C1113 . . 1.39(2) ? C1112 H1112 . . .968(14) ? C1113 C1114 . . 1.38(2) ? C1113 H1113 . . .989(16) ? C1114 C1115 . . 1.40(2) ? C1114 H1114 . . .990(15) ? C1115 C1116 . . 1.36(2) ? C1115 H1115 . . .968(18) ? C1116 H1116 . . .975(14) ? C1121 C1122 . . 1.36(2) ? C1121 C1126 . . 1.356(18) ? C1122 C1123 . . 1.40(2) ? C1122 H1122 . . .996(14) ? C1123 C1124 . . 1.35(2) ? C1123 H1123 . . 1.005(15) ? C1124 C1125 . . 1.35(2) ? C1124 H1124 . . .995(13) ? C1125 C1126 . . 1.40(2) ? C1125 H1125 . . .978(14) ? C1126 H1126 . . .974(15) ? P12 C121 . . 1.847(13) ? P12 C1211 . . 1.807(13) ? P12 C1221 . . 1.826(13) ? C121 H121a . . .992(14) ? C121 H121b . . .956(14) ? C1211 C1212 . . 1.30(2) ? C1211 C1216 . . 1.39(2) ? C1212 C1213 . . 1.41(2) ? C1212 H1212 . . .964(17) ? C1213 C1214 . . 1.36(3) ? C1213 H1213 . . 1.000(16) ? C1214 C1215 . . 1.44(2) ? C1214 H1214 . . .982(17) ? C1215 C1216 . . 1.37(2) ? C1215 H1215 . . .934(19) ? C1216 H1216 . . .972(17) ? C1221 C1222 . . 1.30(2) ? C1221 C1226 . . 1.37(3) ? C1222 C1223 . . 1.36(2) ? C1222 H1222 . . 1.007(19) ? C1223 C1224 . . 1.30(3) ? C1223 H1223 . . .972(19) ? C1224 C1225 . . 1.29(3) ? C1224 H1224 . . .966(15) ? C1225 C1226 . . 1.45(3) ? C1225 H1225 . . .97(2) ? C1226 H1226 . . .992(18) ? C11 C12 . . 1.22(2) ? C12 C13 . . 1.40(2) ? C13 C14 . . 1.24(2) ? P21 C2111 . . 1.765(18) ? P21 C2121 . . 1.75(2) ? P21 C211 . . 1.93(2) ? P21 C211' . . 1.95(3) ? C2111 C2112 . . 1.58(4) ? C2111 C2116 . . 1.50(3) ? C2111 C2112' . . 1.14(4) ? C2111 C2116' . . 1.38(3) ? C2112 C2113 . . 1.40(5) ? C2112 C2112' . . .46(4) ? C2112 C2113' . . 1.40(5) ? C2112 H2112 . . 1.12(3) ? C2112 H2112' . . .80(3) ? C2113 C2114 . . 1.41(5) ? C2113 C2112' . . 1.74(5) ? C2113 C2113' . . .73(5) ? C2113 C2114' . . 1.89(5) ? C2113 H2113 . . 1.01(3) ? C2113 H2113' . . .37(3) ? C2114 C2115 . . 1.39(4) ? C2114 C2113' . . 1.09(5) ? C2114 C2114' . . 1.10(5) ? C2114 H2114 . . .85(3) ? C2114 H2113' . . 1.32(3) ? C2114 H2114' . . 1.06(3) ? C2115 C2116 . . 1.46(4) ? C2115 C2113' . . 1.63(4) ? C2115 C2114' . . .62(4) ? C2115 C2115' . . 1.20(4) ? C2115 H2115 . . .96(3) ? C2115 H2114' . . 1.08(3) ? C2116 C2114' . . 1.62(5) ? C2116 C2115' . . .92(4) ? C2116 C2116' . . 1.08(4) ? C2116 H2116 . . .97(3) ? C2112' C2113' . . 1.55(5) ? C2112' H2112 . . 1.34(3) ? C2112' H2112' . . .91(3) ? C2113' C2114' . . 1.24(5) ? C2113' H2113' . . .91(3) ? C2114' C2115' . . 1.36(4) ? C2114' H2115 . . 1.36(3) ? C2114' H2114' . . 1.18(3) ? C2115' C2116' . . 1.38(4) ? C2115' H2115 . . 1.36(3) ? C2115' H2116 . . 1.31(3) ? C2115' H2115' . . .99(3) ? C2116' H2116 . . 1.37(3) ? C2116' H2116' . . .90(3) ? C2121 C2122 . . 1.49(4) ? C2121 C2126 . . 1.64(4) ? C2121 C2122' . . 1.58(5) ? C2121 C2126' . . 1.07(4) ? C2122 C2123 . . 1.41(6) ? C2122 C2122' . . 1.38(5) ? C2122 C2123' . . 1.48(5) ? C2122 C2124' . . 1.71(5) ? C2122 C2126' . . 1.63(5) ? C2122 H2122 . . .95(4) ? C2123 C2124 . . 1.39(6) ? C2123 C2123' . . 1.57(6) ? C2123 C2124' . . 1.19(6) ? C2123 H2123 . . .97(4) ? C2123 H2124' . . 1.40(4) ? C2124 C2125 . . 1.18(6) ? C2124 C2124' . . 1.43(5) ? C2124 C2125' . . 1.51(6) ? C2124 H2124 . . .95(3) ? C2124 H2124' . . 1.34(4) ? C2125 C2126 . . 1.59(6) ? C2125 C2124' . . 1.87(6) ? C2125 C2125' . . .88(6) ? C2125 C2126' . . 1.79(5) ? C2125 H2125 . . 1.00(4) ? C2125 H2125' . . 1.13(4) ? C2126 C2125' . . 1.34(6) ? C2126 C2126' . . .79(5) ? C2126 H2126 . . 1.00(4) ? C2126 H2126' . . 1.23(4) ? C2122' C2123' . . 1.41(6) ? C2122' H2122 . . 1.45(4) ? C2122' H2122' . . .95(4) ? C2123' C2124' . . 1.36(6) ? C2123' H2123' . . .94(4) ? C2124' C2125' . . 1.41(6) ? C2124' H2124' . . .95(4) ? C2125' C2126' . . 1.59(5) ? C2125' H2125' . . .93(4) ? C2126' H2126' . . .95(3) ? C211 C211' . . 1.37(4) ? C211 C221 . . 1.45(3) ? C211 H211a . . .92(2) ? C211 H211b . . .94(2) ? C211 H221'a . . 1.09(2) ? C211' C221 . . 1.36(3) ? C211' H211b . . 1.49(3) ? C211' H211'a . . .91(3) ? C211' H211'b . . 1.02(3) ? C211' H221a . . 1.06(3) ? C221 P22 . . 1.823(15) ? C221 H221a . . .952(15) ? C221 H221b . . .932(12) ? C221 H221'a . . .942(14) ? C221 H221'b . . .937(15) ? P22 C2211 . . 1.832(14) ? P22 C2221 . . 1.798(14) ? C2211 C2212 . . 1.38(2) ? C2211 C2216 . . 1.36(2) ? C2212 C2213 . . 1.36(2) ? C2212 H2212 . . .971(15) ? C2213 C2214 . . 1.39(2) ? C2213 H2213 . . .971(18) ? C2214 C2215 . . 1.37(3) ? C2214 H2214 . . .982(19) ? C2215 C2216 . . 1.38(2) ? C2215 H2215 . . .987(16) ? C2216 H2216 . . .997(17) ? C2221 C2222 . . 1.36(2) ? C2221 C2226 . . 1.28(2) ? C2222 C2223 . . 1.48(3) ? C2222 H2222 . . 1.004(17) ? C2223 C2224 . . 1.36(3) ? C2223 H2223 . . 1.02(2) ? C2224 C2225 . . 1.24(4) ? C2224 H2224 . . .95(2) ? C2225 C2226 . . 1.40(3) ? C2225 H2225 . . 1.01(2) ? C2226 H2226 . . .95(2) ? C21 C22 . . 1.23(2) ? C22 C23 . . 1.39(2) ? C23 C24 . . 1.198(18) ? P31 C311 . . 1.813(14) ? P31 C3111 . . 1.830(12) ? P31 C3121 . . 1.789(13) ? C311 C321 . . 1.52(2) ? C311 H311a . . .999(14) ? C311 H311b . . .960(13) ? C3111 C3112 . . 1.36(2) ? C3111 C3116 . . 1.364(18) ? C3112 C3113 . . 1.40(2) ? C3112 H3112 . . .993(14) ? C3113 C3114 . . 1.34(2) ? C3113 H3113 . . 1.006(15) ? C3114 C3115 . . 1.35(2) ? C3114 H3114 . . 1.001(15) ? C3115 C3116 . . 1.37(2) ? C3115 H3115 . . .963(15) ? C3116 H3116 . . .990(15) ? C3121 C3122 . . 1.39(2) ? C3121 C3126 . . 1.39(2) ? C3122 C3123 . . 1.44(2) ? C3122 H3122 . . 1.029(16) ? C3123 C3124 . . 1.31(3) ? C3123 H3123 . . 1.042(17) ? C3124 C3125 . . 1.37(3) ? C3124 H3124 . . .991(19) ? C3125 C3126 . . 1.35(2) ? C3125 H3125 . . .967(19) ? C3126 H3126 . . .917(16) ? P32 C321 . . 1.860(16) ? P32 C3211 . . 1.817(13) ? P32 C3221 . . 1.809(16) ? C321 H321a . . .961(15) ? C321 H321b . . .962(15) ? C3211 C3212 . . 1.28(2) ? C3211 C3216 . . 1.35(2) ? C3212 C3213 . . 1.39(2) ? C3212 H3212 . . .965(17) ? C3213 C3214 . . 1.28(3) ? C3213 H3213 . . .974(19) ? C3214 C3215 . . 1.38(3) ? C3214 H3214 . . .990(19) ? C3215 C3216 . . 1.42(3) ? C3215 H3215 . . 1.00(2) ? C3216 H3216 . . .98(2) ? C3221 C3222 . . 1.40(3) ? C3221 C3226 . . 1.16(3) ? C3222 C3223 . . 1.49(3) ? C3222 H3222 . . 1.00(2) ? C3223 C3224 . . 1.40(3) ? C3223 H3223 . . 1.00(2) ? C3224 C3225 . . 1.08(4) ? C3224 H3224 . . 1.05(3) ? C3225 C3226 . . 1.35(4) ? C3225 H3225 . . 1.03(3) ? C3226 H3226 . . 1.01(2) ? C31 C32 . . 1.18(2) ? C32 C33 . . 1.44(2) ? C33 C34 . . 1.18(2) ? P41 C411 . . 1.883(19) ? P41 C4111 . . 1.785(13) ? P41 C4121 . . 1.830(14) ? C411 C421 . . 1.45(2) ? C411 H411a . . .980(17) ? C411 H411b . . 1.024(19) ? C4111 C4112 . . 1.32(3) ? C4111 C4116 . . 1.39(3) ? C4111 C4112' . . 1.51(3) ? C4111 C4116' . . 1.42(3) ? C4112 C4113 . . 1.42(3) ? C4112 C4112' . . .77(4) ? C4112 C4113' . . 1.57(4) ? C4112 H4112 . . .934(18) ? C4112 H4112' . . 1.48(2) ? C4113 C4114 . . 1.31(3) ? C4113 C4112' . . 1.96(4) ? C4113 C4113' . . 1.37(5) ? C4113 C4114' . . 1.42(4) ? C4113 C4115' . . 1.90(4) ? C4113 H4113 . . .92(2) ? C4114 C4115 . . 1.35(4) ? C4114 C4114' . . 1.66(4) ? C4114 C4115' . . 1.18(4) ? C4114 H4114 . . .94(2) ? C4115 C4116 . . 1.44(4) ? C4115 C4115' . . 1.17(5) ? C4115 C4116' . . 1.30(5) ? C4115 H4115 . . .99(3) ? C4115 H4115' . . 1.43(3) ? C4116 C4115' . . 2.00(4) ? C4116 C4116' . . .63(3) ? C4116 H4116 . . .97(2) ? C4116 H4116' . . .80(2) ? C4112' C4113' . . 1.50(5) ? C4112' H4112 . . .92(3) ? C4112' H4112' . . .82(2) ? C4113' C4114' . . 1.41(5) ? C4113' H4113 . . 1.31(6) ? C4113' H4113' . . .83(4) ? C4114' C4115' . . 1.49(4) ? C4114' H4114' . . .98(4) ? C4115' C4116' . . 1.49(4) ? C4115' H4115' . . 1.13(3) ? C4116' H4116 . . 1.42(3) ? C4116' H4116' . . 1.11(3) ? C4121 C4122 . . 1.32(2) ? C4121 C4126 . . 1.42(2) ? C4122 C4123 . . 1.38(2) ? C4122 H4122 . . .954(15) ? C4123 C4124 . . 1.35(3) ? C4123 H4123 . . .957(18) ? C4124 C4125 . . 1.26(3) ? C4124 H4124 . . .941(18) ? C4125 C4126 . . 1.41(3) ? C4125 H4125 . . .957(18) ? C4126 H4126 . . .905(16) ? P42 C421 . . 1.814(15) ? P42 C4211 . . 1.777(14) ? P42 C4221 . . 1.810(13) ? C421 H421a . . .946(12) ? C421 H421b . . .957(13) ? C4211 C4212 . . 1.39(2) ? C4211 C4216 . . 1.35(2) ? C4212 C4213 . . 1.45(3) ? C4212 H4212 . . .965(19) ? C4213 C4214 . . 1.33(3) ? C4213 H4213 . . .94(2) ? C4214 C4215 . . 1.26(3) ? C4214 H4214 . . .954(18) ? C4215 C4216 . . 1.44(2) ? C4215 H4215 . . .967(18) ? C4216 H4216 . . 1.003(15) ? C4221 C4222 . . 1.347(19) ? C4221 C4226 . . 1.40(2) ? C4222 C4223 . . 1.40(2) ? C4222 H4222 . . .977(12) ? C4223 C4224 . . 1.39(2) ? C4223 H4223 . . .989(16) ? C4224 C4225 . . 1.34(2) ? C4224 H4224 . . .959(16) ? C4225 C4226 . . 1.40(2) ? C4225 H4225 . . .982(15) ? C4226 H4226 . . .979(14) ? C41 C42 . . 1.187(18) ? C42 C43 . . 1.437(18) ? C43 C44 . . 1.196(18) ? C101 S1 . . 1.67(3) ? C101 H101a . . .93(2) ? C101 H101b . . .97(3) ? C101 H101c . . .96(3) ? C102 S1 . . 1.68(3) ? C102 H102a . . .92(3) ? C102 H102b . . .98(3) ? C102 H102c . . .98(2) ? S1 O1 . . 1.460(16) ? C201 S2 . . 1.80(4) ? C201 H201a . . .85(4) ? C201 H201b . . 1.06(4) ? C201 H201c . . .90(4) ? C202 S2 . . 1.68(3) ? C202 H202a . . .87(4) ? C202 H202b . . .99(5) ? C202 H202c . . .94(5) ? S2 O2 . . 1.466(18) ? C301 S3 . . 1.89(5) ? C301 S3' . . 1.66(4) ? C301 H301a . . 1.06(4) ? C301 H301b . . .89(4) ? C301 H301c . . .87(3) ? C301 H301'a . . .82(4) ? C301 H301'b . . 1.02(3) ? C301 H301'c . . 1.02(3) ? C302 S3 . . 1.60(5) ? C302 S3' . . 1.53(4) ? C302 H302a . . 1.01(4) ? C302 H302b . . .97(4) ? C302 H302c . . 1.06(4) ? C302 H302'a . . 1.01(4) ? C302 H302'b . . .92(4) ? C302 H302'c . . 1.10(4) ? S3 S3' . . 1.08(3) ? S3 O3 . . 1.55(3) ? S3 H302'b . . 1.67(3) ? S3' O3 . . 1.42(2) ? C401 S4 . . 1.72(3) ? C401 S4' . . 1.73(3) ? C401 H401a . . .96(3) ? C401 H401b . . .99(3) ? C401 H401c . . .90(3) ? C401 H401'a . . .94(3) ? C401 H401'b . . .94(3) ? C401 H401'c . . 1.01(3) ? C402 S4 . . 1.54(3) ? C402 S4' . . 1.63(3) ? C402 H402a . . .96(3) ? C402 H402b . . .96(3) ? C402 H402c . . 1.00(3) ? C402 H402'a . . .97(3) ? C402 H402'b . . 1.01(3) ? C402 H402'c . . .94(3) ? S4 S4' . . 1.19(2) ? S4 O4 . . 1.55(2) ? S4 H401'c . . 1.655(13) ? S4 H402'c . . 1.513(11) ? S4' O4 . . 1.44(2) ? S4' H402b . . 1.590(18) ? C501 S5 . . 1.49(4) ? C501 H501a . . .99(3) ? C501 H501b . . .89(4) ? C501 H501c . . .96(3) ? C502 S5 . . 1.76(3) ? C502 H502a . . .89(3) ? C502 H502b . . .96(3) ? C502 H502c . . .93(2) ? S5 O5 . . 1.20(2) ? H2112 H2112' . . .55663(3) ? H2113 H2113' . . .89317(5) ? H221b H221'b . . .76467(3) ? H4116 H4116' . . .504945(17) ? H301a H301'b . . .55581(2) ? H301b H301'a . . .79245(3) ? H301b H301'c . . .95262(3) ? H301c H301'a . . .95245(4) ? H302b H302'a . . .71042(3) ? H302c H302'c . . .57186(2) ? H401a H401'b . . .344364(15) ? H401b H401'a . . .87485(4) ? H401b H401'c . . .87843(4) ? H401c H401'a . . .87578(3) ? H402a H402'a . . .58551(3) ? H402c H402'b . . .61632(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published P11 Pt1 P12 . . . 85.20(13) ? P11 Pt1 C11 . . . 94.2(4) ? P11 Pt1 C44 . . . 174.7(4) ? P12 Pt1 C11 . . . 173.1(4) ? P12 Pt1 C44 . . . 94.1(4) ? C11 Pt1 C44 . . . 87.2(5) ? C14 Pt2 P21 . . . 178.9(5) ? C14 Pt2 P22 . . . 94.1(4) ? C14 Pt2 C21 . . . 89.5(6) ? P21 Pt2 P22 . . . 86.23(17) ? P21 Pt2 C21 . . . 90.3(5) ? P22 Pt2 C21 . . . 173.5(4) ? C24 Pt3 P31 . . . 174.7(4) ? C24 Pt3 P32 . . . 91.6(4) ? C24 Pt3 C31 . . . 88.3(6) ? P31 Pt3 P32 . . . 84.89(14) ? P31 Pt3 C31 . . . 95.6(4) ? P32 Pt3 C31 . . . 174.2(4) ? C34 Pt4 P41 . . . 175.8(4) ? C34 Pt4 P42 . . . 91.7(4) ? C34 Pt4 C41 . . . 90.6(5) ? P41 Pt4 P42 . . . 86.02(14) ? P41 Pt4 C41 . . . 91.8(4) ? P42 Pt4 C41 . . . 177.0(4) ? Pt1 P11 C111 . . . 108.0(4) ? Pt1 P11 C1111 . . . 110.7(4) ? Pt1 P11 C1121 . . . 122.2(4) ? C111 P11 C1111 . . . 103.8(6) ? C111 P11 C1121 . . . 105.3(6) ? C1111 P11 C1121 . . . 105.3(6) ? P11 C111 C121 . . . 109.3(9) ? P11 C111 H111a . . . 111.8(10) ? P11 C111 H111b . . . 111.5(10) ? C121 C111 H111a . . . 109.0(11) ? C121 C111 H111b . . . 108.3(11) ? H111a C111 H111b . . . 106.7(13) ? P11 C1111 C1112 . . . 117.9(10) ? P11 C1111 C1116 . . . 122.8(10) ? C1112 C1111 C1116 . . . 119.2(12) ? C1111 C1112 C1113 . . . 121.8(13) ? C1111 C1112 H1112 . . . 121.8(13) ? C1113 C1112 H1112 . . . 116.4(14) ? C1112 C1113 C1114 . . . 117.9(15) ? C1112 C1113 H1113 . . . 121.6(15) ? C1114 C1113 H1113 . . . 120.5(15) ? C1113 C1114 C1115 . . . 120.4(14) ? C1113 C1114 H1114 . . . 118.6(16) ? C1115 C1114 H1114 . . . 120.8(17) ? C1114 C1115 C1116 . . . 119.0(16) ? C1114 C1115 H1115 . . . 115.9(15) ? C1116 C1115 H1115 . . . 125.1(16) ? C1111 C1116 C1115 . . . 121.6(14) ? C1111 C1116 H1116 . . . 120.9(12) ? C1115 C1116 H1116 . . . 117.5(14) ? P11 C1121 C1122 . . . 118.7(9) ? P11 C1121 C1126 . . . 123.9(10) ? C1122 C1121 C1126 . . . 117.4(12) ? C1121 C1122 C1123 . . . 121.8(13) ? C1121 C1122 H1122 . . . 122.4(13) ? C1123 C1122 H1122 . . . 115.7(14) ? C1122 C1123 C1124 . . . 119.4(14) ? C1122 C1123 H1123 . . . 122.7(15) ? C1124 C1123 H1123 . . . 117.8(14) ? C1123 C1124 C1125 . . . 120.3(13) ? C1123 C1124 H1124 . . . 121.6(14) ? C1125 C1124 H1124 . . . 118.1(13) ? C1124 C1125 C1126 . . . 119.6(13) ? C1124 C1125 H1125 . . . 118.4(14) ? C1126 C1125 H1125 . . . 122.0(15) ? C1121 C1126 C1125 . . . 121.5(14) ? C1121 C1126 H1126 . . . 122.2(13) ? C1125 C1126 H1126 . . . 116.3(13) ? Pt1 P12 C121 . . . 107.8(4) ? Pt1 P12 C1211 . . . 119.9(5) ? Pt1 P12 C1221 . . . 112.0(4) ? C121 P12 C1211 . . . 105.9(6) ? C121 P12 C1221 . . . 106.8(6) ? C1211 P12 C1221 . . . 103.6(6) ? C111 C121 P12 . . . 109.1(9) ? C111 C121 H121a . . . 111.3(13) ? C111 C121 H121b . . . 111.5(11) ? P12 C121 H121a . . . 108.7(9) ? P12 C121 H121b . . . 110.5(11) ? H121a C121 H121b . . . 105.6(12) ? P12 C1211 C1212 . . . 121.6(11) ? P12 C1211 C1216 . . . 118.7(11) ? C1212 C1211 C1216 . . . 119.7(14) ? C1211 C1212 C1213 . . . 121.7(16) ? C1211 C1212 H1212 . . . 118.1(14) ? C1213 C1212 H1212 . . . 120.2(14) ? C1212 C1213 C1214 . . . 119.2(15) ? C1212 C1213 H1213 . . . 118.4(18) ? C1214 C1213 H1213 . . . 122.3(17) ? C1213 C1214 C1215 . . . 120.5(16) ? C1213 C1214 H1214 . . . 118.2(17) ? C1215 C1214 H1214 . . . 121.2(17) ? C1214 C1215 C1216 . . . 115.8(17) ? C1214 C1215 H1215 . . . 114.4(16) ? C1216 C1215 H1215 . . . 129.5(18) ? C1211 C1216 C1215 . . . 123.0(16) ? C1211 C1216 H1216 . . . 120.5(16) ? C1215 C1216 H1216 . . . 116.5(17) ? P12 C1221 C1222 . . . 120.5(12) ? P12 C1221 C1226 . . . 121.5(11) ? C1222 C1221 C1226 . . . 118.0(14) ? C1221 C1222 C1223 . . . 121.6(17) ? C1221 C1222 H1222 . . . 119.8(15) ? C1223 C1222 H1222 . . . 117.9(17) ? C1222 C1223 C1224 . . . 122.9(17) ? C1222 C1223 H1223 . . . 120.1(19) ? C1224 C1223 H1223 . . . 116.9(18) ? C1223 C1224 C1225 . . . 118.8(17) ? C1223 C1224 H1224 . . . 118.6(17) ? C1225 C1224 H1224 . . . 122.7(18) ? C1224 C1225 C1226 . . . 121(2) ? C1224 C1225 H1225 . . . 120(2) ? C1226 C1225 H1225 . . . 118.9(19) ? C1221 C1226 C1225 . . . 117.8(16) ? C1221 C1226 H1226 . . . 120.2(17) ? C1225 C1226 H1226 . . . 122(2) ? Pt1 C11 C12 . . . 173.0(12) ? C11 C12 C13 . . . 175.0(16) ? C12 C13 C14 . . . 174.4(14) ? Pt2 C14 C13 . . . 176.6(13) ? Pt2 P21 C2111 . . . 118.5(6) ? Pt2 P21 C2121 . . . 120.4(8) ? Pt2 P21 C211 . . . 104.4(7) ? Pt2 P21 C211' . . . 105.4(9) ? C2111 P21 C2121 . . . 103.4(9) ? C2111 P21 C211 . . . 91.4(9) ? C2111 P21 C211' . . . 123.1(10) ? C2121 P21 C211 . . . 115.5(10) ? C2121 P21 C211' . . . 81.3(11) ? C211 P21 C211' . . . 41.5(11) ? P21 C2111 C2112 . . . 122.0(15) ? P21 C2111 C2116 . . . 136.0(15) ? P21 C2111 C2112' . . . 120(2) ? P21 C2111 C2116' . . . 105.6(17) ? C2112 C2111 C2116 . . . 98.2(19) ? C2112 C2111 C2112' . . . 7(2) ? C2112 C2111 C2116' . . . 131(2) ? C2116 C2111 C2112' . . . 98(2) ? C2116 C2111 C2116' . . . 43.8(17) ? C2112' C2111 C2116' . . . 135(3) ? C2111 C2112 C2113 . . . 130(3) ? C2111 C2112 C2112' . . . 18(5) ? C2111 C2112 C2113' . . . 100(2) ? C2111 C2112 H2112 . . . 115(3) ? C2111 C2112 H2112' . . . 89(3) ? C2113 C2112 C2112' . . . 130(6) ? C2113 C2112 C2113' . . . 30(2) ? C2113 C2112 H2112 . . . 114(3) ? C2113 C2112 H2112' . . . 140(4) ? C2112' C2112 C2113' . . . 101(6) ? C2112' C2112 H2112 . . . 108(6) ? C2112' C2112 H2112' . . . 87(6) ? C2113' C2112 H2112 . . . 142(3) ? C2113' C2112 H2112' . . . 170(4) ? H2112 C2112 H2112' . . . 27.9(11) ? C2112 C2113 C2114 . . . 124(3) ? C2112 C2113 C2112' . . . 11.8(16) ? C2112 C2113 C2113' . . . 75(4) ? C2112 C2113 C2114' . . . 91(2) ? C2112 C2113 H2113 . . . 117(3) ? C2112 C2113 H2113' . . . 143(7) ? C2114 C2113 C2112' . . . 113(3) ? C2114 C2113 C2113' . . . 49(4) ? C2114 C2113 C2114' . . . 35.5(18) ? C2114 C2113 H2113 . . . 119(3) ? C2114 C2113 H2113' . . . 68(5) ? C2112' C2113 C2113' . . . 63(4) ? C2112' C2113 C2114' . . . 81(2) ? C2112' C2113 H2113 . . . 128(3) ? C2112' C2113 H2113' . . . 140(6) ? C2113' C2113 C2114' . . . 22(3) ? C2113' C2113 H2113 . . . 168(5) ? C2113' C2113 H2113' . . . 107(7) ? C2114' C2113 H2113 . . . 151(3) ? C2114' C2113 H2113' . . . 102(5) ? H2113 C2113 H2113' . . . 62(5) ? C2113 C2114 C2115 . . . 112(3) ? C2113 C2114 C2113' . . . 31(2) ? C2113 C2114 C2114' . . . 97(3) ? C2113 C2114 H2114 . . . 114(3) ? C2113 C2114 H2113' . . . 15.3(14) ? C2113 C2114 H2114' . . . 162(3) ? C2115 C2114 C2113' . . . 82(3) ? C2115 C2114 C2114' . . . 26(2) ? C2115 C2114 H2114 . . . 134(3) ? C2115 C2114 H2113' . . . 124(3) ? C2115 C2114 H2114' . . . 50.1(18) ? C2113' C2114 C2114' . . . 69(3) ? C2113' C2114 H2114 . . . 145(4) ? C2113' C2114 H2113' . . . 43(2) ? C2113' C2114 H2114' . . . 132(4) ? C2114' C2114 H2114 . . . 142(4) ? C2114' C2114 H2113' . . . 111(3) ? C2114' C2114 H2114' . . . 66(2) ? H2114 C2114 H2113' . . . 102(3) ? H2114 C2114 H2114' . . . 83(3) ? H2113' C2114 H2114' . . . 171(3) ? C2114 C2115 C2116 . . . 124(3) ? C2114 C2115 C2113' . . . 41(2) ? C2114 C2115 C2114' . . . 51(4) ? C2114 C2115 C2115' . . . 141(3) ? C2114 C2115 H2115 . . . 123(3) ? C2114 C2115 H2114' . . . 49.1(18) ? C2116 C2115 C2113' . . . 83(2) ? C2116 C2115 C2114' . . . 93(4) ? C2116 C2115 C2115' . . . 39(2) ? C2116 C2115 H2115 . . . 111(3) ? C2116 C2115 H2114' . . . 173(3) ? C2113' C2115 C2114' . . . 42(4) ? C2113' C2115 C2115' . . . 107(3) ? C2113' C2115 H2115 . . . 157(3) ? C2113' C2115 H2114' . . . 90(2) ? C2114' C2115 C2115' . . . 91(4) ? C2114' C2115 H2115 . . . 117(5) ? C2114' C2115 H2114' . . . 84(4) ? C2115' C2115 H2115 . . . 77(2) ? C2115' C2115 H2114' . . . 147(3) ? H2115 C2115 H2114' . . . 76(2) ? C2111 C2116 C2115 . . . 130(2) ? C2111 C2116 C2114' . . . 110(2) ? C2111 C2116 C2115' . . . 131(3) ? C2111 C2116 C2116' . . . 62(2) ? C2111 C2116 H2116 . . . 122(3) ? C2115 C2116 C2114' . . . 22.4(17) ? C2115 C2116 C2115' . . . 55(3) ? C2115 C2116 C2116' . . . 139(3) ? C2115 C2116 H2116 . . . 107(3) ? C2114' C2116 C2115' . . . 57(3) ? C2114' C2116 C2116' . . . 125(3) ? C2114' C2116 H2116 . . . 128(3) ? C2115' C2116 C2116' . . . 87(3) ? C2115' C2116 H2116 . . . 88(3) ? C2116' C2116 H2116 . . . 84(3) ? C2111 C2112' C2112 . . . 155(7) ? C2111 C2112' C2113 . . . 139(3) ? C2111 C2112' C2113' . . . 115(3) ? C2111 C2112' H2112 . . . 133(3) ? C2111 C2112' H2112' . . . 117(3) ? C2112 C2112' C2113 . . . 38(5) ? C2112 C2112' C2113' . . . 62(5) ? C2112 C2112' H2112 . . . 52(5) ? C2112 C2112' H2112' . . . 62(5) ? C2113 C2112' C2113' . . . 24.8(17) ? C2113 C2112' H2112 . . . 86(2) ? C2113 C2112' H2112' . . . 99(3) ? C2113' C2112' H2112 . . . 111(2) ? C2113' C2112' H2112' . . . 124(3) ? H2112 C2112' H2112' . . . 18.3(8) ? C2112 C2113' C2113 . . . 75(4) ? C2112 C2113' C2114 . . . 175(4) ? C2112 C2113' C2115 . . . 127(3) ? C2112 C2113' C2112' . . . 17.1(18) ? C2112 C2113' C2114' . . . 127(3) ? C2112 C2113' H2113' . . . 94(3) ? C2113 C2113' C2114 . . . 100(5) ? C2113 C2113' C2115 . . . 157(5) ? C2113 C2113' C2112' . . . 92(4) ? C2113 C2113' C2114' . . . 146(5) ? C2113 C2113' H2113' . . . 23(3) ? C2114 C2113' C2115 . . . 57(2) ? C2114 C2113' C2112' . . . 168(3) ? C2114 C2113' C2114' . . . 56(3) ? C2114 C2113' H2113' . . . 82(3) ? C2115 C2113' C2112' . . . 111(2) ? C2115 C2113' C2114' . . . 19(2) ? C2115 C2113' H2113' . . . 138(3) ? C2112' C2113' C2114' . . . 114(3) ? C2112' C2113' H2113' . . . 109(3) ? C2114' C2113' H2113' . . . 137(4) ? C2113 C2114' C2114 . . . 48(2) ? C2113 C2114' C2115 . . . 128(5) ? C2113 C2114' C2116 . . . 102(2) ? C2113 C2114' C2113' . . . 12(2) ? C2113 C2114' C2115' . . . 134(3) ? C2113 C2114' H2115 . . . 160(3) ? C2113 C2114' H2114' . . . 103(2) ? C2114 C2114' C2115 . . . 104(5) ? C2114 C2114' C2116 . . . 134(3) ? C2114 C2114' C2113' . . . 55(3) ? C2114 C2114' C2115' . . . 164(4) ? C2114 C2114' H2115 . . . 114(3) ? C2114 C2114' H2114' . . . 55(2) ? C2115 C2114' C2116 . . . 65(4) ? C2115 C2114' C2113' . . . 119(5) ? C2115 C2114' C2115' . . . 62(4) ? C2115 C2114' H2115 . . . 39(3) ? C2115 C2114' H2114' . . . 65(4) ? C2116 C2114' C2113' . . . 91(3) ? C2116 C2114' C2115' . . . 34.9(18) ? C2116 C2114' H2115 . . . 85(2) ? C2116 C2114' H2114' . . . 129(3) ? C2113' C2114' C2115' . . . 123(3) ? C2113' C2114' H2115 . . . 156(3) ? C2113' C2114' H2114' . . . 108(3) ? C2115' C2114' H2115 . . . 60.2(19) ? C2115' C2114' H2114' . . . 119(3) ? H2115 C2114' H2114' . . . 59.3(15) ? C2115 C2115' C2116 . . . 86(3) ? C2115 C2115' C2114' . . . 27(2) ? C2115 C2115' C2116' . . . 135(3) ? C2115 C2115' H2115 . . . 43.5(17) ? C2115 C2115' H2116 . . . 104(3) ? C2115 C2115' H2115' . . . 109(3) ? C2116 C2115' C2114' . . . 88(3) ? C2116 C2115' C2116' . . . 51(3) ? C2116 C2115' H2115 . . . 122(3) ? C2116 C2115' H2116 . . . 47(2) ? C2116 C2115' H2115' . . . 150(4) ? C2114' C2115' C2116' . . . 123(3) ? C2114' C2115' H2115 . . . 60(2) ? C2114' C2115' H2116 . . . 123(3) ? C2114' C2115' H2115' . . . 117(3) ? C2116' C2115' H2115 . . . 170(3) ? C2116' C2115' H2116 . . . 61(2) ? C2116' C2115' H2115' . . . 116(3) ? H2115 C2115' H2116 . . . 110(2) ? H2115 C2115' H2115' . . . 65.5(17) ? H2116 C2115' H2115' . . . 103(2) ? C2111 C2116' C2116 . . . 74(2) ? C2111 C2116' C2115' . . . 107(2) ? C2111 C2116' H2116 . . . 104(2) ? C2111 C2116' H2116' . . . 118(3) ? C2116 C2116' C2115' . . . 42(2) ? C2116 C2116' H2116 . . . 44.7(19) ? C2116 C2116' H2116' . . . 158(4) ? C2115' C2116' H2116 . . . 57.1(18) ? C2115' C2116' H2116' . . . 135(3) ? H2116 C2116' H2116' . . . 114(3) ? P21 C2121 C2122 . . . 143(2) ? P21 C2121 C2126 . . . 114.5(19) ? P21 C2121 C2122' . . . 109.5(19) ? P21 C2121 C2126' . . . 123(3) ? C2122 C2121 C2126 . . . 95(2) ? C2122 C2121 C2122' . . . 53(2) ? C2122 C2121 C2126' . . . 77(3) ? C2126 C2121 C2122' . . . 134(2) ? C2126 C2121 C2126' . . . 24(2) ? C2122' C2121 C2126' . . . 126(3) ? C2121 C2122 C2123 . . . 142(3) ? C2121 C2122 C2122' . . . 67(3) ? C2121 C2122 C2123' . . . 107(3) ? C2121 C2122 C2124' . . . 102(3) ? C2121 C2122 C2126' . . . 39.9(17) ? C2121 C2122 H2122 . . . 110(3) ? C2123 C2122 C2122' . . . 124(4) ? C2123 C2122 C2123' . . . 66(3) ? C2123 C2122 C2124' . . . 43(2) ? C2123 C2122 C2126' . . . 108(3) ? C2123 C2122 H2122 . . . 109(4) ? C2122' C2122 C2123' . . . 59(3) ? C2122' C2122 C2124' . . . 99(3) ? C2122' C2122 C2126' . . . 104(3) ? C2122' C2122 H2122 . . . 75(3) ? C2123' C2122 C2124' . . . 50(2) ? C2123' C2122 C2126' . . . 119(3) ? C2123' C2122 H2122 . . . 99(3) ? C2124' C2122 C2126' . . . 83(3) ? C2124' C2122 H2122 . . . 142(4) ? C2126' C2122 H2122 . . . 135(4) ? C2122 C2123 C2124 . . . 112(4) ? C2122 C2123 C2123' . . . 59(3) ? C2122 C2123 C2124' . . . 82(3) ? C2122 C2123 H2123 . . . 125(4) ? C2122 C2123 H2124' . . . 124(3) ? C2124 C2123 C2123' . . . 124(4) ? C2124 C2123 C2124' . . . 67(3) ? C2124 C2123 H2123 . . . 123(4) ? C2124 C2123 H2124' . . . 58(2) ? C2123' C2123 C2124' . . . 57(3) ? C2123' C2123 H2123 . . . 92(3) ? C2123' C2123 H2124' . . . 81(2) ? C2124' C2123 H2123 . . . 123(4) ? C2124' C2123 H2124' . . . 42(2) ? H2123 C2123 H2124' . . . 92(3) ? C2123 C2124 C2125 . . . 118(4) ? C2123 C2124 C2124' . . . 50(3) ? C2123 C2124 C2125' . . . 96(3) ? C2123 C2124 H2124 . . . 124(4) ? C2123 C2124 H2124' . . . 61(2) ? C2125 C2124 C2124' . . . 91(4) ? C2125 C2124 C2125' . . . 36(3) ? C2125 C2124 H2124 . . . 118(4) ? C2125 C2124 H2124' . . . 122(3) ? C2124' C2124 C2125' . . . 57(3) ? C2124' C2124 H2124 . . . 121(4) ? C2124' C2124 H2124' . . . 39.9(19) ? C2125' C2124 H2124 . . . 125(4) ? C2125' C2124 H2124' . . . 87(2) ? H2124 C2124 H2124' . . . 83(3) ? C2124 C2125 C2126 . . . 132(4) ? C2124 C2125 C2124' . . . 50(3) ? C2124 C2125 C2125' . . . 93(5) ? C2124 C2125 C2126' . . . 110(4) ? C2124 C2125 H2125 . . . 114(4) ? C2124 C2125 H2125' . . . 113(4) ? C2126 C2125 C2124' . . . 87(3) ? C2126 C2125 C2125' . . . 57(4) ? C2126 C2125 C2126' . . . 26(2) ? C2126 C2125 H2125 . . . 112(4) ? C2126 C2125 H2125' . . . 81(3) ? C2124' C2125 C2125' . . . 46(4) ? C2124' C2125 C2126' . . . 74(2) ? C2124' C2125 H2125 . . . 160(4) ? C2124' C2125 H2125' . . . 88(3) ? C2125' C2125 C2126' . . . 63(4) ? C2125' C2125 H2125 . . . 142(6) ? C2125' C2125 H2125' . . . 53(3) ? C2126' C2125 H2125 . . . 125(3) ? C2126' C2125 H2125' . . . 103(3) ? H2125 C2125 H2125' . . . 91(3) ? C2121 C2126 C2125 . . . 116(3) ? C2121 C2126 C2125' . . . 103(3) ? C2121 C2126 C2126' . . . 33(3) ? C2121 C2126 H2126 . . . 122(3) ? C2121 C2126 H2126' . . . 73(2) ? C2125 C2126 C2125' . . . 34(3) ? C2125 C2126 C2126' . . . 91(4) ? C2125 C2126 H2126 . . . 121(3) ? C2125 C2126 H2126' . . . 92(3) ? C2125' C2126 C2126' . . . 93(5) ? C2125' C2126 H2126 . . . 118(4) ? C2125' C2126 H2126' . . . 119(3) ? C2126' C2126 H2126 . . . 147(5) ? C2126' C2126 H2126' . . . 50(3) ? H2126 C2126 H2126' . . . 114(3) ? C2121 C2122' C2122 . . . 60(2) ? C2121 C2122' C2123' . . . 106(3) ? C2121 C2122' H2122 . . . 84(2) ? C2121 C2122' H2122' . . . 129(4) ? C2122 C2122' C2123' . . . 64(3) ? C2122 C2122' H2122 . . . 39(2) ? C2122 C2122' H2122' . . . 143(4) ? C2123' C2122' H2122 . . . 82(3) ? C2123' C2122' H2122' . . . 125(4) ? H2122 C2122' H2122' . . . 104(3) ? C2122 C2123' C2123 . . . 55(2) ? C2122 C2123' C2122' . . . 57(3) ? C2122 C2123' C2124' . . . 74(3) ? C2122 C2123' H2123' . . . 139(4) ? C2123 C2123' C2122' . . . 111(3) ? C2123 C2123' C2124' . . . 47(3) ? C2123 C2123' H2123' . . . 104(4) ? C2122' C2123' C2124' . . . 117(4) ? C2122' C2123' H2123' . . . 123(4) ? C2124' C2123' H2123' . . . 120(4) ? C2122 C2124' C2123 . . . 55(3) ? C2122 C2124' C2124 . . . 95(3) ? C2122 C2124' C2125 . . . 87(2) ? C2122 C2124' C2123' . . . 56(2) ? C2122 C2124' C2125' . . . 92(3) ? C2122 C2124' H2124' . . . 135(4) ? C2123 C2124' C2124 . . . 63(3) ? C2123 C2124' C2125 . . . 89(3) ? C2123 C2124' C2123' . . . 76(4) ? C2123 C2124' C2125' . . . 113(4) ? C2123 C2124' H2124' . . . 81(3) ? C2124 C2124' C2125 . . . 39(2) ? C2124 C2124' C2123' . . . 139(4) ? C2124 C2124' C2125' . . . 64(3) ? C2124 C2124' H2124' . . . 65(3) ? C2125 C2124' C2123' . . . 143(3) ? C2125 C2124' C2125' . . . 27(2) ? C2125 C2124' H2124' . . . 97(3) ? C2123' C2124' C2125' . . . 136(4) ? C2123' C2124' H2124' . . . 113(4) ? C2125' C2124' H2124' . . . 111(4) ? C2124 C2125' C2125 . . . 51(4) ? C2124 C2125' C2126 . . . 126(4) ? C2124 C2125' C2124' . . . 59(3) ? C2124 C2125' C2126' . . . 104(3) ? C2124 C2125' H2125' . . . 101(4) ? C2125 C2125' C2126 . . . 90(4) ? C2125 C2125' C2124' . . . 108(5) ? C2125 C2125' C2126' . . . 88(4) ? C2125 C2125' H2125' . . . 77(4) ? C2126 C2125' C2124' . . . 123(4) ? C2126 C2125' C2126' . . . 30(2) ? C2126 C2125' H2125' . . . 104(4) ? C2124' C2125' C2126' . . . 95(3) ? C2124' C2125' H2125' . . . 133(4) ? C2126' C2125' H2125' . . . 132(4) ? C2121 C2126' C2122 . . . 63(3) ? C2121 C2126' C2125 . . . 146(3) ? C2121 C2126' C2126 . . . 123(5) ? C2121 C2126' C2125' . . . 121(3) ? C2121 C2126' H2126' . . . 120(3) ? C2122 C2126' C2125 . . . 93(3) ? C2122 C2126' C2126 . . . 144(5) ? C2122 C2126' C2125' . . . 89(3) ? C2122 C2126' H2126' . . . 119(3) ? C2125 C2126' C2126 . . . 63(4) ? C2125 C2126' C2125' . . . 30(2) ? C2125 C2126' H2126' . . . 92(3) ? C2126 C2126' C2125' . . . 57(4) ? C2126 C2126' H2126' . . . 90(4) ? C2125' C2126' H2126' . . . 120(3) ? P21 C211 C211' . . . 70.3(16) ? P21 C211 C221 . . . 103.3(14) ? P21 C211 H211a . . . 113(2) ? P21 C211 H211b . . . 111.6(19) ? P21 C211 H221'a . . . 131.7(18) ? C211' C211 C221 . . . 57.3(17) ? C211' C211 H211a . . . 165(3) ? C211' C211 H211b . . . 78(2) ? C211' C211 H221'a . . . 96(2) ? C221 C211 H211a . . . 108(2) ? C221 C211 H211b . . . 107(2) ? C221 C211 H221'a . . . 40.3(10) ? H211a C211 H211b . . . 113(2) ? H211a C211 H221'a . . . 70.7(16) ? H211b C211 H221'a . . . 110(2) ? P21 C211' C211 . . . 68.3(16) ? P21 C211' C221 . . . 106.0(18) ? P21 C211' H211b . . . 89.0(14) ? P21 C211' H211'a . . . 112(2) ? P21 C211' H211'b . . . 107(2) ? P21 C211' H221a . . . 136(2) ? C211 C211' C221 . . . 64.3(17) ? C211 C211' H211b . . . 38.0(12) ? C211 C211' H211'a . . . 84(2) ? C211 C211' H211'b . . . 169(3) ? C211 C211' H221a . . . 107(2) ? C221 C211' H211b . . . 86.4(16) ? C221 C211' H211'a . . . 115(2) ? C221 C211' H211'b . . . 109(3) ? C221 C211' H221a . . . 44.2(13) ? H211b C211' H211'a . . . 46.2(13) ? H211b C211' H211'b . . . 153(3) ? H211b C211' H221a . . . 114(2) ? H211'a C211' H211'b . . . 107(3) ? H211'a C211' H221a . . . 110(3) ? H211'b C211' H221a . . . 68.6(18) ? C211 C221 C211' . . . 58.3(17) ? C211 C221 P22 . . . 116.2(13) ? C211 C221 H221a . . . 107.8(15) ? C211 C221 H221b . . . 108.2(15) ? C211 C221 H221'a . . . 48.7(12) ? C211 C221 H221'b . . . 135.5(16) ? C211' C221 P22 . . . 116.2(14) ? C211' C221 H221a . . . 51.2(14) ? C211' C221 H221b . . . 136.0(18) ? C211' C221 H221'a . . . 105.4(18) ? C211' C221 H221'b . . . 108.9(17) ? P22 C221 H221a . . . 106.5(10) ? P22 C221 H221b . . . 107.3(11) ? P22 C221 H221'a . . . 107.5(12) ? P22 C221 H221'b . . . 107.5(12) ? H221a C221 H221b . . . 110.8(15) ? H221a C221 H221'a . . . 145.0(17) ? H221a C221 H221'b . . . 64.6(10) ? H221b C221 H221'a . . . 65.7(8) ? H221b C221 H221'b . . . 48.3(7) ? H221'a C221 H221'b . . . 111.4(12) ? Pt2 P22 C221 . . . 105.7(5) ? Pt2 P22 C2211 . . . 120.6(5) ? Pt2 P22 C2221 . . . 113.6(4) ? C221 P22 C2211 . . . 103.9(6) ? C221 P22 C2221 . . . 105.6(7) ? C2211 P22 C2221 . . . 106.1(7) ? P22 C2211 C2212 . . . 119.6(10) ? P22 C2211 C2216 . . . 121.7(11) ? C2212 C2211 C2216 . . . 118.7(13) ? C2211 C2212 C2213 . . . 120.8(14) ? C2211 C2212 H2212 . . . 121.7(15) ? C2213 C2212 H2212 . . . 117.4(15) ? C2212 C2213 C2214 . . . 120.0(16) ? C2212 C2213 H2213 . . . 125.6(16) ? C2214 C2213 H2213 . . . 114.3(16) ? C2213 C2214 C2215 . . . 119.5(17) ? C2213 C2214 H2214 . . . 122.4(18) ? C2215 C2214 H2214 . . . 118.0(17) ? C2214 C2215 C2216 . . . 119.2(16) ? C2214 C2215 H2215 . . . 120.5(17) ? C2216 C2215 H2215 . . . 120.3(18) ? C2211 C2216 C2215 . . . 121.4(16) ? C2211 C2216 H2216 . . . 119.4(15) ? C2215 C2216 H2216 . . . 118.9(15) ? P22 C2221 C2222 . . . 120.1(11) ? P22 C2221 C2226 . . . 126.3(13) ? C2222 C2221 C2226 . . . 113.6(16) ? C2221 C2222 C2223 . . . 119.3(16) ? C2221 C2222 H2222 . . . 121.8(17) ? C2223 C2222 H2222 . . . 118.8(17) ? C2222 C2223 C2224 . . . 122.6(19) ? C2222 C2223 H2223 . . . 113.7(18) ? C2224 C2223 H2223 . . . 124(2) ? C2223 C2224 C2225 . . . 110(2) ? C2223 C2224 H2224 . . . 119(2) ? C2225 C2224 H2224 . . . 131(2) ? C2224 C2225 C2226 . . . 128(2) ? C2224 C2225 H2225 . . . 107(2) ? C2226 C2225 H2225 . . . 120(3) ? C2221 C2226 C2225 . . . 124(2) ? C2221 C2226 H2226 . . . 123(2) ? C2225 C2226 H2226 . . . 113(2) ? Pt2 C21 C22 . . . 176.4(13) ? C21 C22 C23 . . . 178.4(16) ? C22 C23 C24 . . . 178.8(16) ? Pt3 C24 C23 . . . 177.1(12) ? Pt3 P31 C311 . . . 107.0(4) ? Pt3 P31 C3111 . . . 122.6(4) ? Pt3 P31 C3121 . . . 111.5(5) ? C311 P31 C3111 . . . 107.0(6) ? C311 P31 C3121 . . . 103.3(6) ? C3111 P31 C3121 . . . 103.7(6) ? P31 C311 C321 . . . 108.6(10) ? P31 C311 H311a . . . 110.4(10) ? P31 C311 H311b . . . 112.6(10) ? C321 C311 H311a . . . 108.5(11) ? C321 C311 H311b . . . 111.9(12) ? H311a C311 H311b . . . 104.7(14) ? P31 C3111 C3112 . . . 117.5(9) ? P31 C3111 C3116 . . . 120.8(10) ? C3112 C3111 C3116 . . . 121.7(12) ? C3111 C3112 C3113 . . . 115.9(13) ? C3111 C3112 H3112 . . . 122.7(13) ? C3113 C3112 H3112 . . . 121.4(14) ? C3112 C3113 C3114 . . . 122.7(14) ? C3112 C3113 H3113 . . . 116.4(14) ? C3114 C3113 H3113 . . . 120.7(14) ? C3113 C3114 C3115 . . . 119.8(14) ? C3113 C3114 H3114 . . . 114.9(15) ? C3115 C3114 H3114 . . . 125.3(14) ? C3114 C3115 C3116 . . . 119.4(14) ? C3114 C3115 H3115 . . . 117.5(14) ? C3116 C3115 H3115 . . . 123.1(15) ? C3111 C3116 C3115 . . . 120.5(14) ? C3111 C3116 H3116 . . . 120.2(13) ? C3115 C3116 H3116 . . . 119.2(13) ? P31 C3121 C3122 . . . 118.6(10) ? P31 C3121 C3126 . . . 123.0(11) ? C3122 C3121 C3126 . . . 118.2(13) ? C3121 C3122 C3123 . . . 118.1(14) ? C3121 C3122 H3122 . . . 122.3(14) ? C3123 C3122 H3122 . . . 119.6(15) ? C3122 C3123 C3124 . . . 121.9(16) ? C3122 C3123 H3123 . . . 113.5(18) ? C3124 C3123 H3123 . . . 124.6(18) ? C3123 C3124 C3125 . . . 118.9(17) ? C3123 C3124 H3124 . . . 111.4(18) ? C3125 C3124 H3124 . . . 129.7(19) ? C3124 C3125 C3126 . . . 122.3(17) ? C3124 C3125 H3125 . . . 113.8(17) ? C3126 C3125 H3125 . . . 123.9(18) ? C3121 C3126 C3125 . . . 120.5(15) ? C3121 C3126 H3126 . . . 119.3(15) ? C3125 C3126 H3126 . . . 120.3(17) ? Pt3 P32 C321 . . . 108.3(5) ? Pt3 P32 C3211 . . . 111.6(4) ? Pt3 P32 C3221 . . . 119.9(6) ? C321 P32 C3211 . . . 104.9(7) ? C321 P32 C3221 . . . 106.2(7) ? C3211 P32 C3221 . . . 104.9(7) ? C311 C321 P32 . . . 109.7(10) ? C311 C321 H321a . . . 111.4(14) ? C311 C321 H321b . . . 107.9(13) ? P32 C321 H321a . . . 110.1(12) ? P32 C321 H321b . . . 110.0(12) ? H321a C321 H321b . . . 107.6(14) ? P32 C3211 C3212 . . . 120.8(11) ? P32 C3211 C3216 . . . 119.7(11) ? C3212 C3211 C3216 . . . 119.2(14) ? C3211 C3212 C3213 . . . 122.5(16) ? C3211 C3212 H3212 . . . 121.9(16) ? C3213 C3212 H3212 . . . 115.5(16) ? C3212 C3213 C3214 . . . 121.0(18) ? C3212 C3213 H3213 . . . 125.8(19) ? C3214 C3213 H3213 . . . 113.2(18) ? C3213 C3214 C3215 . . . 118.9(18) ? C3213 C3214 H3214 . . . 128(2) ? C3215 C3214 H3214 . . . 113(2) ? C3214 C3215 C3216 . . . 119.0(18) ? C3214 C3215 H3215 . . . 122(2) ? C3216 C3215 H3215 . . . 119(2) ? C3211 C3216 C3215 . . . 118.8(17) ? C3211 C3216 H3216 . . . 123.4(16) ? C3215 C3216 H3216 . . . 117.4(18) ? P32 C3221 C3222 . . . 120.9(13) ? P32 C3221 C3226 . . . 123.2(18) ? C3222 C3221 C3226 . . . 115(2) ? C3221 C3222 C3223 . . . 116.4(19) ? C3221 C3222 H3222 . . . 118(2) ? C3223 C3222 H3222 . . . 125(2) ? C3222 C3223 C3224 . . . 113(2) ? C3222 C3223 H3223 . . . 118(2) ? C3224 C3223 H3223 . . . 129(2) ? C3223 C3224 C3225 . . . 120(3) ? C3223 C3224 H3224 . . . 109(2) ? C3225 C3224 H3224 . . . 128(3) ? C3224 C3225 C3226 . . . 122(3) ? C3224 C3225 H3225 . . . 104(3) ? C3226 C3225 H3225 . . . 124(3) ? C3221 C3226 C3225 . . . 126(2) ? C3221 C3226 H3226 . . . 124(3) ? C3225 C3226 H3226 . . . 110(2) ? Pt3 C31 C32 . . . 169.1(13) ? C31 C32 C33 . . . 177.6(16) ? C32 C33 C34 . . . 178.2(14) ? Pt4 C34 C33 . . . 173.5(12) ? Pt4 P41 C411 . . . 103.9(6) ? Pt4 P41 C4111 . . . 117.6(5) ? Pt4 P41 C4121 . . . 119.2(4) ? C411 P41 C4111 . . . 106.3(7) ? C411 P41 C4121 . . . 104.2(7) ? C4111 P41 C4121 . . . 104.3(6) ? P41 C411 C421 . . . 109.8(12) ? P41 C411 H411a . . . 109.7(13) ? P41 C411 H411b . . . 107.8(13) ? C421 C411 H411a . . . 116.1(17) ? C421 C411 H411b . . . 111.5(15) ? H411a C411 H411b . . . 101.4(16) ? P41 C4111 C4112 . . . 122.7(12) ? P41 C4111 C4116 . . . 114.6(12) ? P41 C4111 C4112' . . . 104.2(12) ? P41 C4111 C4116' . . . 131.5(15) ? C4112 C4111 C4116 . . . 119.4(15) ? C4112 C4111 C4112' . . . 30.6(17) ? C4112 C4111 C4116' . . . 105.7(17) ? C4116 C4111 C4112' . . . 140.8(16) ? C4116 C4111 C4116' . . . 26.1(14) ? C4112' C4111 C4116' . . . 117.8(15) ? C4111 C4112 C4113 . . . 120.3(17) ? C4111 C4112 C4112' . . . 89(3) ? C4111 C4112 C4113' . . . 129(2) ? C4111 C4112 H4112 . . . 120(2) ? C4111 C4112 H4112' . . . 97.3(15) ? C4113 C4112 C4112' . . . 125(3) ? C4113 C4112 C4113' . . . 54(2) ? C4113 C4112 H4112 . . . 119(2) ? C4113 C4112 H4112' . . . 133(2) ? C4112' C4112 C4113' . . . 71(3) ? C4112' C4112 H4112 . . . 65(2) ? C4112' C4112 H4112' . . . 22.7(17) ? C4113' C4112 H4112 . . . 93(2) ? C4113' C4112 H4112' . . . 81(2) ? H4112 C4112 H4112' . . . 42.7(9) ? C4112 C4113 C4114 . . . 121(2) ? C4112 C4113 C4112' . . . 18.8(12) ? C4112 C4113 C4113' . . . 68(2) ? C4112 C4113 C4114' . . . 109(3) ? C4112 C4113 C4115' . . . 97.2(18) ? C4112 C4113 H4113 . . . 119(2) ? C4114 C4113 C4112' . . . 129(2) ? C4114 C4113 C4113' . . . 134(3) ? C4114 C4113 C4114' . . . 75(2) ? C4114 C4113 C4115' . . . 38.2(16) ? C4114 C4113 H4113 . . . 120(2) ? C4112' C4113 C4113' . . . 50(2) ? C4112' C4113 C4114' . . . 94(3) ? C4112' C4113 C4115' . . . 96.7(17) ? C4112' C4113 H4113 . . . 106.3(18) ? C4113' C4113 C4114' . . . 60(2) ? C4113' C4113 C4115' . . . 99(2) ? C4113' C4113 H4113 . . . 66(2) ? C4114' C4113 C4115' . . . 50.9(18) ? C4114' C4113 H4113 . . . 81(2) ? C4115' C4113 H4113 . . . 128(2) ? C4113 C4114 C4115 . . . 121(2) ? C4113 C4114 C4114' . . . 55.6(17) ? C4113 C4114 C4115' . . . 99(2) ? C4113 C4114 H4114 . . . 124(2) ? C4115 C4114 C4114' . . . 113(3) ? C4115 C4114 C4115' . . . 54(2) ? C4115 C4114 H4114 . . . 115(2) ? C4114' C4114 C4115' . . . 60(2) ? C4114' C4114 H4114 . . . 105(2) ? C4115' C4114 H4114 . . . 117(3) ? C4114 C4115 C4116 . . . 119(2) ? C4114 C4115 C4115' . . . 56(2) ? C4114 C4115 C4116' . . . 107(2) ? C4114 C4115 H4115 . . . 124(3) ? C4114 C4115 H4115' . . . 88(2) ? C4116 C4115 C4115' . . . 100(3) ? C4116 C4115 C4116' . . . 26.1(15) ? C4116 C4115 H4115 . . . 116(3) ? C4116 C4115 H4115' . . . 119(2) ? C4115' C4115 C4116' . . . 74(3) ? C4115' C4115 H4115 . . . 108(3) ? C4115' C4115 H4115' . . . 50.5(17) ? C4116' C4115 H4115 . . . 120(3) ? C4116' C4115 H4115' . . . 98(2) ? H4115 C4115 H4115' . . . 57.9(13) ? C4111 C4116 C4115 . . . 118(2) ? C4111 C4116 C4115' . . . 93.6(15) ? C4111 C4116 C4116' . . . 79(3) ? C4111 C4116 H4116 . . . 122(2) ? C4111 C4116 H4116' . . . 146(2) ? C4115 C4116 C4115' . . . 35.1(17) ? C4115 C4116 C4116' . . . 64(4) ? C4115 C4116 H4116 . . . 119(2) ? C4115 C4116 H4116' . . . 91(2) ? C4115' C4116 C4116' . . . 30(4) ? C4115' C4116 H4116 . . . 134(2) ? C4115' C4116 H4116' . . . 103(2) ? C4116' C4116 H4116 . . . 123(4) ? C4116' C4116 H4116' . . . 100(4) ? H4116 C4116 H4116' . . . 31.2(8) ? C4111 C4112' C4112 . . . 61(2) ? C4111 C4112' C4113 . . . 85.3(14) ? C4111 C4112' C4113' . . . 120(2) ? C4111 C4112' H4112 . . . 105(2) ? C4111 C4112' H4112' . . . 126(3) ? C4112 C4112' C4113 . . . 36(2) ? C4112 C4112' C4113' . . . 80(3) ? C4112 C4112' H4112 . . . 66(3) ? C4112 C4112' H4112' . . . 136(4) ? C4113 C4112' C4113' . . . 44(2) ? C4113 C4112' H4112 . . . 82(2) ? C4113 C4112' H4112' . . . 142(3) ? C4113' C4112' H4112 . . . 98(3) ? C4113' C4112' H4112' . . . 114(3) ? H4112 C4112' H4112' . . . 70.6(15) ? C4112 C4113' C4113 . . . 57.2(16) ? C4112 C4113' C4112' . . . 28.9(15) ? C4112 C4113' C4114' . . . 102(2) ? C4112 C4113' H4113 . . . 89(2) ? C4112 C4113' H4113' . . . 139(4) ? C4113 C4113' C4112' . . . 86(2) ? C4113 C4113' C4114' . . . 62(3) ? C4113 C4113' H4113 . . . 40.1(17) ? C4113 C4113' H4113' . . . 111(5) ? C4112' C4113' C4114' . . . 119(3) ? C4112' C4113' H4113 . . . 117(3) ? C4112' C4113' H4113' . . . 136(3) ? C4114' C4113' H4113 . . . 70(3) ? C4114' C4113' H4113' . . . 105(4) ? H4113 C4113' H4113' . . . 71(4) ? C4113 C4114' C4114 . . . 49.7(17) ? C4113 C4114' C4113' . . . 58(2) ? C4113 C4114' C4115' . . . 81(2) ? C4113 C4114' H4114' . . . 136(5) ? C4114 C4114' C4113' . . . 107(3) ? C4114 C4114' C4115' . . . 43.7(18) ? C4114 C4114' H4114' . . . 104(4) ? C4113' C4114' C4115' . . . 120(3) ? C4113' C4114' H4114' . . . 138(3) ? C4115' C4114' H4114' . . . 102(3) ? C4113 C4115' C4114 . . . 43.2(16) ? C4113 C4115' C4115 . . . 95(2) ? C4113 C4115' C4116 . . . 89.0(15) ? C4113 C4115' C4114' . . . 47.8(18) ? C4113 C4115' C4116' . . . 91.5(18) ? C4113 C4115' H4115' . . . 156(3) ? C4114 C4115' C4115 . . . 70(3) ? C4114 C4115' C4116 . . . 95(2) ? C4114 C4115' C4114' . . . 76(3) ? C4114 C4115' C4116' . . . 105(3) ? C4114 C4115' H4115' . . . 113(3) ? C4115 C4115' C4116 . . . 45(2) ? C4115 C4115' C4114' . . . 143(3) ? C4115 C4115' C4116' . . . 57(2) ? C4115 C4115' H4115' . . . 77(2) ? C4116 C4115' C4114' . . . 125(2) ? C4116 C4115' C4116' . . . 12.5(14) ? C4116 C4115' H4115' . . . 101(2) ? C4114' C4115' C4116' . . . 120(3) ? C4114' C4115' H4115' . . . 133(3) ? C4116' C4115' H4115' . . . 103(3) ? C4111 C4116' C4115 . . . 127(3) ? C4111 C4116' C4116 . . . 74(3) ? C4111 C4116' C4115' . . . 119(2) ? C4111 C4116' H4116 . . . 94.3(17) ? C4111 C4116' H4116' . . . 112(2) ? C4115 C4116' C4116 . . . 89(4) ? C4115 C4116' C4115' . . . 49(2) ? C4115 C4116' H4116 . . . 101(2) ? C4115 C4116' H4116' . . . 87(2) ? C4116 C4116' C4115' . . . 137(5) ? C4116 C4116' H4116 . . . 35(3) ? C4116 C4116' H4116' . . . 45(3) ? C4115' C4116' H4116 . . . 144(2) ? C4115' C4116' H4116' . . . 126(3) ? H4116 C4116' H4116' . . . 18.3(5) ? P41 C4121 C4122 . . . 117.9(11) ? P41 C4121 C4126 . . . 121.9(11) ? C4122 C4121 C4126 . . . 120.1(14) ? C4121 C4122 C4123 . . . 120.5(15) ? C4121 C4122 H4122 . . . 121.2(15) ? C4123 C4122 H4122 . . . 118.3(15) ? C4122 C4123 C4124 . . . 120.2(16) ? C4122 C4123 H4123 . . . 116.6(17) ? C4124 C4123 H4123 . . . 123.2(18) ? C4123 C4124 C4125 . . . 119.6(17) ? C4123 C4124 H4124 . . . 111(2) ? C4125 C4124 H4124 . . . 129(2) ? C4124 C4125 C4126 . . . 124.7(17) ? C4124 C4125 H4125 . . . 114.5(18) ? C4126 C4125 H4125 . . . 120.8(17) ? C4121 C4126 C4125 . . . 114.5(14) ? C4121 C4126 H4126 . . . 124.0(18) ? C4125 C4126 H4126 . . . 121.4(17) ? Pt4 P42 C421 . . . 108.1(5) ? Pt4 P42 C4211 . . . 114.0(4) ? Pt4 P42 C4221 . . . 117.3(5) ? C421 P42 C4211 . . . 103.3(7) ? C421 P42 C4221 . . . 104.7(6) ? C4211 P42 C4221 . . . 108.1(6) ? C411 C421 P42 . . . 110.3(10) ? C411 C421 H421a . . . 108.8(13) ? C411 C421 H421b . . . 104.8(14) ? P42 C421 H421a . . . 112.1(12) ? P42 C421 H421b . . . 111.4(10) ? H421a C421 H421b . . . 109.2(13) ? P42 C4211 C4212 . . . 120.3(12) ? P42 C4211 C4216 . . . 126.0(11) ? C4212 C4211 C4216 . . . 113.5(14) ? C4211 C4212 C4213 . . . 122.6(17) ? C4211 C4212 H4212 . . . 117.7(16) ? C4213 C4212 H4212 . . . 119.7(18) ? C4212 C4213 C4214 . . . 117.8(18) ? C4212 C4213 H4213 . . . 117(2) ? C4214 C4213 H4213 . . . 124.8(19) ? C4213 C4214 C4215 . . . 121.2(18) ? C4213 C4214 H4214 . . . 117.9(18) ? C4215 C4214 H4214 . . . 121(2) ? C4214 C4215 C4216 . . . 122.1(18) ? C4214 C4215 H4215 . . . 120.9(18) ? C4216 C4215 H4215 . . . 117.0(16) ? C4211 C4216 C4215 . . . 122.4(14) ? C4211 C4216 H4216 . . . 118.6(15) ? C4215 C4216 H4216 . . . 118.9(16) ? P42 C4221 C4222 . . . 119.4(10) ? P42 C4221 C4226 . . . 121.7(10) ? C4222 C4221 C4226 . . . 118.9(12) ? C4221 C4222 C4223 . . . 119.7(12) ? C4221 C4222 H4222 . . . 121.9(13) ? C4223 C4222 H4222 . . . 118.3(13) ? C4222 C4223 C4224 . . . 121.2(14) ? C4222 C4223 H4223 . . . 120.9(14) ? C4224 C4223 H4223 . . . 117.8(15) ? C4223 C4224 C4225 . . . 119.6(15) ? C4223 C4224 H4224 . . . 121.4(15) ? C4225 C4224 H4224 . . . 119.0(15) ? C4224 C4225 C4226 . . . 119.5(14) ? C4224 C4225 H4225 . . . 119.8(15) ? C4226 C4225 H4225 . . . 120.7(15) ? C4221 C4226 C4225 . . . 121.1(13) ? C4221 C4226 H4226 . . . 119.6(14) ? C4225 C4226 H4226 . . . 119.3(14) ? Pt4 C41 C42 . . . 177.8(12) ? C41 C42 C43 . . . 176.8(14) ? C42 C43 C44 . . . 179.3(14) ? Pt1 C44 C43 . . . 174.6(12) ? S1 C101 H101a . . . 112(2) ? S1 C101 H101b . . . 110(2) ? S1 C101 H101c . . . 110(2) ? H101a C101 H101b . . . 109(2) ? H101a C101 H101c . . . 110(3) ? H101b C101 H101c . . . 107(2) ? S1 C102 H102a . . . 113(2) ? S1 C102 H102b . . . 109.6(17) ? S1 C102 H102c . . . 110(2) ? H102a C102 H102b . . . 109(3) ? H102a C102 H102c . . . 110(2) ? H102b C102 H102c . . . 105(2) ? C101 S1 C102 . . . 98.3(13) ? C101 S1 O1 . . . 110.8(11) ? C102 S1 O1 . . . 109.0(12) ? S2 C201 H201a . . . 109(3) ? S2 C201 H201b . . . 98(2) ? S2 C201 H201c . . . 107(3) ? H201a C201 H201b . . . 108(4) ? H201a C201 H201c . . . 126(4) ? H201b C201 H201c . . . 104(3) ? S2 C202 H202a . . . 108(3) ? S2 C202 H202b . . . 102(3) ? S2 C202 H202c . . . 107(4) ? H202a C202 H202b . . . 113(5) ? H202a C202 H202c . . . 118(5) ? H202b C202 H202c . . . 107(3) ? C201 S2 C202 . . . 109(2) ? C201 S2 O2 . . . 106.6(16) ? C202 S2 O2 . . . 118(2) ? S3 C301 S3' . . . 34.6(12) ? S3 C301 H301a . . . 95(3) ? S3 C301 H301b . . . 107(3) ? S3 C301 H301c . . . 115(3) ? S3 C301 H301'a . . . 135(3) ? S3 C301 H301'b . . . 109(3) ? S3 C301 H301'c . . . 66(2) ? S3' C301 H301a . . . 113(3) ? S3' C301 H301b . . . 125(3) ? S3' C301 H301c . . . 81(3) ? S3' C301 H301'a . . . 117(3) ? S3' C301 H301'b . . . 108(3) ? S3' C301 H301'c . . . 101(3) ? H301a C301 H301b . . . 105(3) ? H301a C301 H301c . . . 107(3) ? H301a C301 H301'a . . . 128(4) ? H301a C301 H301'b . . . 30.9(10) ? H301a C301 H301'c . . . 68(2) ? H301b C301 H301c . . . 124(5) ? H301b C301 H301'a . . . 55(3) ? H301b C301 H301'b . . . 124(4) ? H301b C301 H301'c . . . 59(2) ? H301c C301 H301'a . . . 69(3) ? H301c C301 H301'b . . . 76(2) ? H301c C301 H301'c . . . 174(4) ? H301'a C301 H301'b . . . 115(4) ? H301'a C301 H301'c . . . 114(4) ? H301'b C301 H301'c . . . 99(3) ? S3 C302 S3' . . . 40.2(15) ? S3 C302 H302a . . . 123(3) ? S3 C302 H302b . . . 119(3) ? S3 C302 H302c . . . 111(3) ? S3 C302 H302'a . . . 139(3) ? S3 C302 H302'b . . . 78(3) ? S3 C302 H302'c . . . 127(3) ? S3' C302 H302a . . . 83(3) ? S3' C302 H302b . . . 132(3) ? S3' C302 H302c . . . 128(3) ? S3' C302 H302'a . . . 117(3) ? S3' C302 H302'b . . . 118(3) ? S3' C302 H302'c . . . 120(3) ? H302a C302 H302b . . . 103(3) ? H302a C302 H302c . . . 97(3) ? H302a C302 H302'a . . . 61(2) ? H302a C302 H302'b . . . 159(4) ? H302a C302 H302'c . . . 67(2) ? H302b C302 H302c . . . 99(3) ? H302b C302 H302'a . . . 42.0(15) ? H302b C302 H302'b . . . 66(3) ? H302b C302 H302'c . . . 106(3) ? H302c C302 H302'a . . . 109(3) ? H302c C302 H302'b . . . 69(3) ? H302c C302 H302'c . . . 30.7(11) ? H302'a C302 H302'b . . . 107(4) ? H302'a C302 H302'c . . . 93(3) ? H302'b C302 H302'c . . . 99(3) ? C301 S3 C302 . . . 103(2) ? C301 S3 S3' . . . 61(2) ? C301 S3 O3 . . . 94(2) ? C301 S3 H302'b . . . 118.9(17) ? C302 S3 S3' . . . 66(2) ? C302 S3 O3 . . . 106(2) ? C302 S3 H302'b . . . 32.6(15) ? S3' S3 O3 . . . 62.2(15) ? S3' S3 H302'b . . . 99(2) ? O3 S3 H302'b . . . 128(2) ? C301 S3' C302 . . . 118(2) ? C301 S3' S3 . . . 85(2) ? C301 S3' O3 . . . 110.9(15) ? C302 S3' S3 . . . 73(2) ? C302 S3' O3 . . . 117.8(18) ? S3 S3' O3 . . . 75.4(16) ? S3 O3 S3' . . . 42.3(12) ? S4 C401 S4' . . . 40.3(10) ? S4 C401 H401a . . . 108(2) ? S4 C401 H401b . . . 107(2) ? S4 C401 H401c . . . 112(2) ? S4 C401 H401'a . . . 131(2) ? S4 C401 H401'b . . . 118(2) ? S4 C401 H401'c . . . 69.3(16) ? S4' C401 H401a . . . 116(2) ? S4' C401 H401b . . . 133(2) ? S4' C401 H401c . . . 73.3(18) ? S4' C401 H401'a . . . 115(2) ? S4' C401 H401'b . . . 110(2) ? S4' C401 H401'c . . . 109(2) ? H401a C401 H401b . . . 105(3) ? H401a C401 H401c . . . 113(3) ? H401a C401 H401'a . . . 120(3) ? H401a C401 H401'b . . . 20.8(5) ? H401a C401 H401'c . . . 85(2) ? H401b C401 H401c . . . 110(3) ? H401b C401 H401'a . . . 53.8(13) ? H401b C401 H401'b . . . 116(3) ? H401b C401 H401'c . . . 52.2(15) ? H401c C401 H401'a . . . 56.9(16) ? H401c C401 H401'b . . . 92(3) ? H401c C401 H401'c . . . 159(3) ? H401'a C401 H401'b . . . 111(3) ? H401'a C401 H401'c . . . 106(2) ? H401'b C401 H401'c . . . 105(3) ? S4 C402 S4' . . . 43.9(11) ? S4 C402 H402a . . . 114(2) ? S4 C402 H402b . . . 114(2) ? S4 C402 H402c . . . 112(2) ? S4 C402 H402'a . . . 131(2) ? S4 C402 H402'b . . . 125(2) ? S4 C402 H402'c . . . 70.6(17) ? S4' C402 H402a . . . 126(2) ? S4' C402 H402b . . . 70(2) ? S4' C402 H402c . . . 129(2) ? S4' C402 H402'a . . . 112(2) ? S4' C402 H402'b . . . 113(2) ? S4' C402 H402'c . . . 114(2) ? H402a C402 H402b . . . 108(3) ? H402a C402 H402c . . . 104(3) ? H402a C402 H402'a . . . 35.2(9) ? H402a C402 H402'b . . . 116(3) ? H402a C402 H402'c . . . 73(2) ? H402b C402 H402c . . . 104(3) ? H402b C402 H402'a . . . 72(2) ? H402b C402 H402'b . . . 69(2) ? H402b C402 H402'c . . . 174(3) ? H402c C402 H402'a . . . 114(3) ? H402c C402 H402'b . . . 35.7(9) ? H402c C402 H402'c . . . 70(2) ? H402'a C402 H402'b . . . 103(2) ? H402'a C402 H402'c . . . 108(3) ? H402'b C402 H402'c . . . 105(3) ? C401 S4 C402 . . . 105.3(15) ? C401 S4 S4' . . . 70.5(14) ? C401 S4 O4 . . . 110.3(14) ? C401 S4 H401'c . . . 34.7(10) ? C401 S4 H402'c . . . 119.3(10) ? C402 S4 S4' . . . 72.4(17) ? C402 S4 O4 . . . 105.1(15) ? C402 S4 H401'c . . . 113.6(11) ? C402 S4 H402'c . . . 36.0(13) ? S4' S4 O4 . . . 61.7(12) ? S4' S4 H401'c . . . 105.1(12) ? S4' S4 H402'c . . . 108.4(12) ? O4 S4 H401'c . . . 132.7(11) ? O4 S4 H402'c . . . 122.1(11) ? H401'c S4 H402'c . . . 105.1(6) ? C401 S4' C402 . . . 100.5(16) ? C401 S4' S4 . . . 69.1(15) ? C401 S4' O4 . . . 115.1(16) ? C401 S4' H402b . . . 111.5(13) ? C402 S4' S4 . . . 63.7(15) ? C402 S4' O4 . . . 105.6(17) ? C402 S4' H402b . . . 34.5(12) ? S4 S4' O4 . . . 71.5(13) ? S4 S4' H402b . . . 98.0(13) ? O4 S4' H402b . . . 123.4(14) ? S4 O4 S4' . . . 46.8(10) ? S5 C501 H501a . . . 106(3) ? S5 C501 H501b . . . 112(3) ? S5 C501 H501c . . . 110(3) ? H501a C501 H501b . . . 111(3) ? H501a C501 H501c . . . 104(4) ? H501b C501 H501c . . . 113(4) ? S5 C502 H502a . . . 105(2) ? S5 C502 H502b . . . 101(2) ? S5 C502 H502c . . . 106.4(19) ? H502a C502 H502b . . . 114(2) ? H502a C502 H502c . . . 117(3) ? H502b C502 H502c . . . 111(3) ? C501 S5 C502 . . . 111.9(17) ? C501 S5 O5 . . . 114(2) ? C502 S5 O5 . . . 116.7(14) ? C2112 H2112 C2112' . . . 19(2) ? C2112 H2112 H2112' . . . 42.4(16) ? C2112' H2112 H2112' . . . 30.9(13) ? C2113 H2113 H2113' . . . 21.7(18) ? C2115 H2115 C2114' . . . 24(2) ? C2115 H2115 C2115' . . . 59(2) ? C2114' H2115 C2115' . . . 59.8(18) ? C2116 H2116 C2115' . . . 45(2) ? C2116 H2116 C2116' . . . 52(2) ? C2115' H2116 C2116' . . . 62.1(19) ? C2112 H2112' C2112' . . . 31(3) ? C2112 H2112' H2112 . . . 110(2) ? C2112' H2112' H2112 . . . 131(2) ? C2113 H2113' C2114 . . . 96(5) ? C2113 H2113' C2113' . . . 50(5) ? C2113 H2113' H2113 . . . 97(5) ? C2114 H2113' C2113' . . . 55(3) ? C2114 H2113' H2113 . . . 141.9(15) ? C2113' H2113' H2113 . . . 146(2) ? C2114 H2114' C2115 . . . 81(2) ? C2114 H2114' C2114' . . . 59(2) ? C2115 H2114' C2114' . . . 31(2) ? C211 H211b C211' . . . 64.4(19) ? C211' H221a C221 . . . 84.6(18) ? C221 H221b H221'b . . . 66.1(9) ? C211 H221'a C221 . . . 91.0(16) ? C221 H221'b H221b . . . 65.6(8) ? C2122 H2122 C2122' . . . 66(3) ? C2123 H2124' C2124 . . . 61(2) ? C2123 H2124' C2124' . . . 57(3) ? C2124 H2124' C2124' . . . 75(3) ? C2125 H2125' C2125' . . . 50(4) ? C2126 H2126' C2126' . . . 40(3) ? C4112 H4112 C4112' . . . 49(2) ? C4113 H4113 C4113' . . . 73.8(19) ? C4116 H4116 C4116' . . . 22.1(18) ? C4116 H4116 H4116' . . . 55.5(14) ? C4116' H4116 H4116' . . . 43.6(11) ? C4112 H4112' C4112' . . . 21(2) ? C4115 H4115' C4115' . . . 52(2) ? C4116 H4116' C4116' . . . 34(2) ? C4116 H4116' H4116 . . . 93.3(16) ? C4116' H4116' H4116 . . . 118.0(15) ? C301 H301a H301'b . . . 70.5(17) ? C301 H301b H301'a . . . 58(2) ? C301 H301b H301'c . . . 67(2) ? H301'a H301b H301'c . . . 125.2707(14) ? C301 H301c H301'a . . . 53(3) ? C301 H301'a H301b . . . 67(2) ? C301 H301'a H301c . . . 58(2) ? H301b H301'a H301c . . . 125.266(3) ? C301 H301'b H301a . . . 79(2) ? C301 H301'c H301b . . . 53(2) ? C302 H302b H302'a . . . 72(2) ? C302 H302c H302'c . . . 78(2) ? C302 H302'a H302b . . . 66(2) ? C302 H302'b S3 . . . 70(2) ? C302 H302'c H302c . . . 72(2) ? C401 H401a H401'b . . . 76.3(18) ? C401 H401b H401'a . . . 60.1(16) ? C401 H401b H401'c . . . 64.8(17) ? H401'a H401b H401'c . . . 124.4627(14) ? C401 H401c H401'a . . . 64.1(16) ? C401 H401'a H401b . . . 66.1(18) ? C401 H401'a H401c . . . 59.0(18) ? H401b H401'a H401c . . . 124.774(2) ? C401 H401'b H401a . . . 82.9(18) ? C401 H401'c S4 . . . 76.0(16) ? C401 H401'c H401b . . . 63.0(14) ? S4 H401'c H401b . . . 119.7(4) ? C402 H402a H402'a . . . 73(2) ? C402 H402b S4' . . . 75.3(18) ? C402 H402c H402'b . . . 72(2) ? C402 H402'a H402a . . . 72(2) ? C402 H402'b H402c . . . 72(2) ? C402 H402'c S4 . . . 73.4(17) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Pt1 C111 3.323(13) . . ? Pt1 C1111 3.380(12) . . ? Pt1 C1112 3.517(12) . . ? Pt1 C1121 3.578(12) . . ? Pt1 C1122 4.050(13) . . ? Pt1 C121 3.343(13) . . ? Pt1 C1211 3.543(13) . . ? Pt1 C1212 3.744(16) . . ? Pt1 C1221 3.413(13) . . ? Pt1 C1222 3.803(16) . . ? Pt1 C1224 3.851(16) . '3 566' ? Pt1 C12 3.163(13) . . ? Pt1 C43 3.182(13) . . ? Pt1 H1112 3.0238(5) . . ? Pt1 H111b 3.6097(6) . . ? Pt1 H121b 3.6764(7) . . ? Pt1 H1212 3.1745(6) . . ? Pt1 H1222 3.4414(5) . . ? Pt1 H1224 3.2300(6) . '3 566' ? Pt2 C13 3.224(15) . . ? Pt2 C2111 3.466(15) . . ? Pt2 C2112' 3.86(3) . . ? Pt2 C2121 3.48(2) . . ? Pt2 C2126 3.64(4) . . ? Pt2 C2126' 3.64(3) . . ? Pt2 C211 3.31(2) . . ? Pt2 C211' 3.35(3) . . ? Pt2 C221 3.275(14) . . ? Pt2 C2211 3.571(13) . . ? Pt2 C2212 3.781(16) . . ? Pt2 C2221 3.414(14) . . ? Pt2 C2222 3.633(18) . . ? Pt2 C22 3.218(15) . . ? Pt2 S2 4.290(10) . . ? Pt2 H211a 3.4859(6) . . ? Pt2 H211'b 3.5630(6) . . ? Pt2 H221a 3.6120(6) . . ? Pt2 H221'a 3.5151(6) . . ? Pt2 H2126 3.3128(6) . . ? Pt2 H2126' 3.2837(6) . . ? Pt2 H2212 3.2650(6) . . ? Pt2 H2222 3.1735(6) . . ? Pt2 H202c 3.7495(6) . . ? Pt2 H402c 3.1679(6) . . ? Pt2 H402'b 3.3965(6) . . ? Pt3 C23 3.174(13) . . ? Pt3 C311 3.307(14) . . ? Pt3 C3111 3.617(12) . . ? Pt3 C3112 4.027(13) . . ? Pt3 C3121 3.379(12) . . ? Pt3 C3122 3.506(15) . . ? Pt3 C321 3.366(15) . . ? Pt3 C3211 3.400(13) . . ? Pt3 C3212 3.469(16) . . ? Pt3 C3221 3.549(16) . . ? Pt3 C32 3.192(15) . . ? Pt3 H3112 3.7420(6) . . ? Pt3 H3122 2.9551(6) . . ? Pt3 H311a 3.5244(6) . . ? Pt3 H321b 3.7175(7) . . ? Pt3 H3212 2.8806(6) . . ? Pt3 H3213 3.7230(6) . '3 665' ? Pt4 C33 3.170(15) . . ? Pt4 C411 3.283(18) . . ? Pt4 C4111 3.481(13) . . ? Pt4 C4112 3.67(2) . . ? Pt4 C4112' 3.33(2) . . ? Pt4 C4121 3.546(13) . . ? Pt4 C4122 4.086(15) . . ? Pt4 C421 3.324(13) . . ? Pt4 C4211 3.413(14) . . ? Pt4 C4212 3.610(18) . . ? Pt4 C4221 3.501(12) . . ? Pt4 C4222 3.655(13) . . ? Pt4 C42 3.165(13) . . ? Pt4 C102 3.91(2) . . ? Pt4 H4112 3.1224(6) . . ? Pt4 H4112' 2.8030(6) . . ? Pt4 H411b 3.5108(6) . . ? Pt4 H421b 3.6354(6) . . ? Pt4 H4212 3.0449(6) . . ? Pt4 H4222 3.1221(6) . . ? Pt4 H102c 3.0071(6) . . ? Pt4 H302b 3.7684(6) . . ? Pt4 H302'a 3.5904(6) . . ? P11 C1112 2.733(14) . . ? P11 C1116 2.799(14) . . ? P11 C1122 2.730(14) . . ? P11 C1126 2.793(14) . . ? P11 P12 3.084(5) . . ? P11 C121 2.723(13) . . ? P11 C11 3.101(15) . . ? P11 H1112 2.832(4) . . ? P11 H1122 2.860(4) . . ? P11 H111a 2.351(4) . . ? P11 H111b 2.351(4) . . ? C111 C1111 2.860(18) . . ? C111 C1121 2.874(18) . . ? C111 P12 2.746(13) . . ? C111 H1126 2.658(13) . . ? C111 H121a 2.091(13) . . ? C111 H121b 2.067(13) . . ? C1111 C1113 2.40(2) . . ? C1111 C1114 2.75(2) . . ? C1111 C1115 2.37(2) . . ? C1111 C1121 2.876(16) . . ? C1111 H1112 2.043(13) . . ? C1111 H1116 2.040(13) . . ? C1112 C1114 2.37(2) . . ? C1112 C1115 2.74(2) . . ? C1112 C1116 2.34(2) . . ? C1112 H1113 2.085(13) . . ? C1113 C1115 2.41(2) . . ? C1113 C1116 2.75(2) . . ? C1113 H1112 2.016(16) . . ? C1113 H1114 2.046(16) . . ? C1114 C1116 2.38(2) . . ? C1114 H1113 2.065(18) . . ? C1114 H1115 2.017(18) . . ? C1115 H1114 2.085(16) . . ? C1115 H1116 2.007(15) . . ? C1116 H1115 2.074(13) . . ? C1121 C1123 2.41(2) . . ? C1121 C1124 2.778(18) . . ? C1121 C1125 2.407(18) . . ? C1121 H1122 2.074(13) . . ? C1121 H1126 2.048(12) . . ? C1122 C1124 2.370(19) . . ? C1122 C1125 2.72(2) . . ? C1122 C1126 2.32(2) . . ? C1122 H1123 2.118(14) . . ? C1123 C1125 2.34(2) . . ? C1123 C1126 2.72(2) . . ? C1123 H1122 2.038(15) . . ? C1123 H1124 2.052(15) . . ? C1124 C1126 2.38(2) . . ? C1124 H1123 2.023(14) . . ? C1124 H1125 2.009(15) . . ? C1125 H1124 2.019(16) . . ? C1125 H1126 2.031(16) . . ? C1126 H1125 2.092(13) . . ? P12 C1212 2.723(14) . . ? P12 C1216 2.760(18) . . ? P12 C1222 2.729(16) . . ? P12 C1226 2.80(2) . . ? P12 C44 3.130(14) . . ? P12 H121a 2.361(4) . . ? P12 H121b 2.359(4) . . ? P12 H1212 2.786(4) . . ? P12 H1216 2.853(4) . . ? P12 H1222 2.822(4) . . ? C121 C1211 2.918(19) . . ? C121 C1221 2.949(18) . . ? C121 H111a 2.044(13) . . ? C121 H111b 2.040(15) . . ? C121 H1226 2.628(14) . . ? C1211 C1213 2.37(2) . . ? C1211 C1214 2.76(2) . . ? C1211 C1215 2.42(2) . . ? C1211 C1221 2.855(19) . . ? C1211 H1212 1.948(13) . . ? C1211 H1216 2.062(13) . . ? C1212 C1214 2.39(2) . . ? C1212 C1215 2.78(3) . . ? C1212 C1216 2.33(2) . . ? C1212 H1213 2.081(14) . . ? C1213 C1215 2.43(3) . . ? C1213 C1216 2.73(2) . . ? C1213 H1212 2.07(2) . . ? C1213 H1214 2.02(2) . . ? C1214 C1216 2.38(2) . . ? C1214 H1213 2.071(18) . . ? C1214 H1215 2.018(18) . . ? C1215 H1214 2.125(17) . . ? C1215 H1216 1.998(17) . . ? C1216 H1215 2.088(17) . . ? C1221 C1223 2.33(2) . . ? C1221 C1224 2.75(2) . . ? C1221 C1225 2.42(3) . . ? C1221 H1222 2.004(13) . . ? C1221 H1226 2.058(13) . . ? C1222 C1224 2.34(2) . . ? C1222 C1225 2.67(3) . . ? C1222 C1226 2.29(3) . . ? C1222 H1223 2.030(16) . . ? C1223 C1225 2.23(3) . . ? C1223 C1226 2.66(3) . . ? C1223 H1222 2.04(2) . . ? C1223 H1224 1.96(2) . . ? C1224 C1226 2.38(2) . . ? C1224 H1223 1.948(18) . . ? C1224 H1225 1.966(17) . . ? C1225 H1224 1.98(2) . . ? C1225 H1226 2.15(2) . . ? C1226 H1225 2.10(2) . . ? C11 C13 2.62(2) . . ? C11 C44 2.712(18) . . ? C12 C14 2.63(2) . . ? C14 P22 3.124(14) . . ? C14 C21 2.81(2) . . ? C14 H2212 2.652(12) . . ? C14 H2222 2.590(15) . . ? C14 H402'b 2.661(13) . . ? P21 C2112 2.92(3) . . ? P21 C2116 3.03(3) . . ? P21 C2112' 2.53(3) . . ? P21 C2116' 2.52(3) . . ? P21 C2122 3.07(4) . . ? P21 C2126 2.85(4) . . ? P21 C2122' 2.72(4) . . ? P21 C2126' 2.50(3) . . ? P21 C221 2.668(15) . . ? P21 P22 3.094(6) . . ? P21 C21 3.018(16) . . ? P21 H2112' 2.601(5) . . ? P21 H2116' 2.470(5) . . ? P21 H211a 2.435(5) . . ? P21 H211b 2.433(5) . . ? P21 H211'a 2.450(5) . . ? P21 H211'b 2.456(6) . . ? P21 H221a 2.815(5) . . ? P21 H221'a 2.776(5) . . ? P21 H2126' 2.671(5) . . ? C2111 C2113 2.70(4) . . ? C2111 C2115 2.68(3) . . ? C2111 C2113' 2.29(4) . . ? C2111 C2114' 2.55(4) . . ? C2111 C2115' 2.22(3) . . ? C2111 C2121 2.76(3) . . ? C2111 C2122' 2.92(4) . . ? C2111 C211 2.64(3) . . ? C2111 H2112 2.283(16) . . ? C2111 H2116 2.169(16) . . ? C2111 H2112' 1.757(15) . . ? C2111 H2116' 1.963(16) . . ? C2111 H2122' 2.631(17) . . ? C2112 C2114 2.48(5) . . ? C2112 C2115 2.72(4) . . ? C2112 C2116 2.32(4) . . ? C2112 C2114' 2.37(5) . . ? C2112 C2115' 2.87(4) . . ? C2112 C2116' 2.70(4) . . ? C2112 H2113 2.06(3) . . ? C2112 H2113' 1.72(3) . . ? C2113 C2115 2.32(4) . . ? C2113 C2116 2.74(4) . . ? C2113 C2115' 2.99(4) . . ? C2113 H2112 2.12(3) . . ? C2113 H2114 1.93(3) . . ? C2113 H2112' 2.08(3) . . ? C2113 H2114' 2.44(3) . . ? C2114 C2116 2.51(4) . . ? C2114 C2112' 2.63(5) . . ? C2114 C2115' 2.43(4) . . ? C2114 H2113 2.09(3) . . ? C2114 H2115 2.07(3) . . ? C2115 C2112' 2.62(4) . . ? C2115 C2116' 2.38(4) . . ? C2115 H2114 2.07(3) . . ? C2115 H2116 1.97(3) . . ? C2115 H2113' 2.38(3) . . ? C2115 H2115' 1.78(3) . . ? C2116 C2112' 2.00(4) . . ? C2116 C2113' 2.05(4) . . ? C2116 H2115 2.01(3) . . ? C2116 H2114' 2.53(3) . . ? C2116 H2115' 1.85(3) . . ? C2116 H2116' 1.94(3) . . ? C2112' C2114' 2.35(5) . . ? C2112' C2115' 2.65(4) . . ? C2112' C2116' 2.33(4) . . ? C2112' H2113 2.48(3) . . ? C2112' H2113' 2.04(3) . . ? C2113' C2115' 2.29(4) . . ? C2113' C2116' 2.82(4) . . ? C2113' H2112 2.38(3) . . ? C2113' H2113 1.73(3) . . ? C2113' H2114 1.85(3) . . ? C2113' H2115 2.54(3) . . ? C2113' H2112' 2.19(3) . . ? C2113' H2114' 1.96(3) . . ? C2114' C2116' 2.41(5) . . ? C2114' H2114 1.85(3) . . ? C2114' H2116 2.34(3) . . ? C2114' H2113' 2.00(3) . . ? C2114' H2115' 2.01(3) . . ? C2115' H2114' 2.18(3) . . ? C2115' H2116' 2.11(3) . . ? C2116' C211 2.28(4) . . ? C2116' H2115' 2.02(3) . . ? C2116' H211a 2.15(3) . . ? C2116' H211b 2.28(3) . . ? C2116' H2122' 2.65(3) . . ? C2121 C2123 2.74(5) . . ? C2121 C2125 2.74(5) . . ? C2121 C2123' 2.40(5) . . ? C2121 C2124' 2.49(4) . . ? C2121 C2125' 2.33(5) . . ? C2121 C211' 2.41(4) . . ? C2121 H211'a 2.64(2) . . ? C2121 H211'b 2.34(2) . . ? C2121 H2122 2.02(2) . . ? C2121 H2126 2.32(2) . . ? C2121 H2122' 2.29(2) . . ? C2121 H2126' 1.75(2) . . ? C2122 C2124 2.32(5) . . ? C2122 C2125 2.47(6) . . ? C2122 C2126 2.31(6) . . ? C2122 C2125' 2.25(6) . . ? C2122 H2123 2.12(4) . . ? C2122 H2122' 2.21(4) . . ? C2122 H2123' 2.28(4) . . ? C2122 H2124' 2.48(4) . . ? C2122 H2126' 2.24(4) . . ? C2123 C2125 2.20(6) . . ? C2123 C2126 2.90(6) . . ? C2123 C2122' 2.46(6) . . ? C2123 C2125' 2.16(6) . . ? C2123 C2126' 2.46(6) . . ? C2123 H2122 1.94(4) . . ? C2123 H2124 2.07(4) . . ? C2123 H2123' 2.02(4) . . ? C2124 C2126 2.54(5) . . ? C2124 C2123' 2.61(5) . . ? C2124 C2126' 2.45(5) . . ? C2124 H2123 2.08(4) . . ? C2124 H2125 1.82(4) . . ? C2124 H2125' 1.92(4) . . ? C2125 H2124 1.83(4) . . ? C2125 H2126 2.28(4) . . ? C2125 H2124' 2.20(4) . . ? C2125 H2126' 2.05(4) . . ? C2126 C2122' 2.96(6) . . ? C2126 C2124' 2.40(6) . . ? C2126 H211'b 2.57(4) . . ? C2126 H2125 2.17(4) . . ? C2126 H2125' 1.80(4) . . ? C2122' C2124' 2.36(5) . . ? C2122' C2126' 2.38(5) . . ? C2122' C211' 2.98(5) . . ? C2122' H211'a 2.68(4) . . ? C2122' H2123' 2.08(4) . . ? C2122' H501a 2.57(4) . '3 666' ? C2123' C2125' 2.56(6) . . ? C2123' C2126' 2.69(6) . . ? C2123' C501 2.81(6) . '3 666' ? C2123' S5 3.06(4) . '3 666' ? C2123' H2122 1.88(4) . . ? C2123' H2123 1.87(4) . . ? C2123' H2122' 2.10(4) . . ? C2123' H2124' 1.94(4) . . ? C2123' H501a 1.94(4) . '3 666' ? C2124' C2126' 2.21(5) . . ? C2124' H2122 2.53(4) . . ? C2124' H2123 1.90(4) . . ? C2124' H2124 2.09(4) . . ? C2124' H2123' 2.00(4) . . ? C2124' H2125' 2.15(4) . . ? C2125' H2124 2.20(4) . . ? C2125' H2125 1.78(4) . . ? C2125' H2126 2.01(4) . . ? C2125' H2124' 1.96(4) . . ? C2125' H2126' 2.21(4) . . ? C2126' H2122 2.40(4) . . ? C2126' H2125 2.50(3) . . ? C2126' H2126 1.71(4) . . ? C2126' H2125' 2.31(3) . . ? C211 P22 2.79(2) . . ? C211 H2116' 1.68(2) . . ? C211 H211'a 1.57(2) . . ? C211 H211'b 2.38(2) . . ? C211 H221a 1.97(2) . . ? C211 H221b 1.96(2) . . ? C211 H221'b 2.22(2) . . ? C211' P22 2.71(3) . . ? C211' H2116' 2.63(3) . . ? C211' H211a 2.28(3) . . ? C211' H221b 2.13(3) . . ? C211' H221'a 1.85(3) . . ? C211' H221'b 1.88(3) . . ? C221 C2211 2.88(2) . . ? C221 C2221 2.88(2) . . ? C221 H211a 1.954(15) . . ? C221 H211b 1.950(15) . . ? C221 H211'a 1.931(15) . . ? C221 H211'b 1.941(13) . . ? P22 C2212 2.784(16) . . ? P22 C2216 2.799(16) . . ? P22 C2222 2.74(2) . . ? P22 C2226 2.756(18) . . ? P22 H221a 2.284(4) . . ? P22 H221b 2.281(4) . . ? P22 H221'a 2.290(4) . . ? P22 H221'b 2.287(4) . . ? P22 H2212 2.898(4) . . ? P22 H2216 2.898(4) . . ? P22 H2222 2.877(4) . . ? C2211 C2213 2.38(2) . . ? C2211 C2214 2.76(2) . . ? C2211 C2215 2.39(2) . . ? C2211 C2221 2.901(18) . . ? C2211 H2212 2.063(13) . . ? C2211 H2216 2.045(13) . . ? C2212 C2214 2.38(2) . . ? C2212 C2215 2.75(2) . . ? C2212 C2216 2.36(2) . . ? C2212 H2213 2.081(16) . . ? C2213 C2215 2.38(2) . . ? C2213 C2216 2.73(2) . . ? C2213 H2212 2.002(16) . . ? C2213 H2214 2.085(16) . . ? C2214 C2216 2.37(3) . . ? C2214 H2213 1.993(19) . . ? C2214 H2215 2.056(19) . . ? C2215 H2214 2.027(19) . . ? C2215 H2216 2.058(18) . . ? C2216 H221b 2.690(17) . . ? C2216 H2215 2.064(15) . . ? C2221 C2223 2.45(2) . . ? C2221 C2224 2.89(2) . . ? C2221 C2225 2.36(3) . . ? C2221 H2222 2.072(13) . . ? C2221 H2226 1.969(13) . . ? C2222 C2224 2.49(2) . . ? C2222 C2225 2.60(3) . . ? C2222 C2226 2.21(3) . . ? C2222 H2223 2.110(19) . . ? C2223 C2225 2.12(4) . . ? C2223 C2226 2.60(3) . . ? C2223 H2222 2.16(2) . . ? C2223 H2224 2.00(2) . . ? C2224 C2226 2.37(3) . . ? C2224 H2223 2.10(2) . . ? C2224 H2225 1.82(2) . . ? C2225 H2224 2.00(3) . . ? C2225 H2226 1.97(3) . . ? C2226 H2225 2.099(18) . . ? C21 C23 2.62(2) . . ? C21 H202c 2.443(15) . . ? C21 H402c 2.621(15) . . ? C22 C24 2.59(2) . . ? C22 H2112 2.637(15) . . ? C22 H202c 2.265(15) . . ? C24 P32 3.059(15) . . ? C24 C31 2.787(18) . . ? P31 C3112 2.737(14) . . ? P31 C3116 2.787(14) . . ? P31 C3122 2.739(16) . . ? P31 C3126 2.801(16) . . ? P31 P32 3.082(5) . . ? P31 C321 2.711(16) . . ? P31 C31 3.199(14) . . ? P31 H3112 2.853(4) . . ? P31 H3116 2.890(4) . . ? P31 H3122 2.883(4) . . ? P31 H311a 2.356(4) . . ? P31 H311b 2.355(4) . . ? C311 C3111 2.929(18) . . ? C311 C3121 2.83(2) . . ? C311 P32 2.769(14) . . ? C311 H3116 2.599(14) . . ? C311 H321a 2.071(13) . . ? C311 H321b 2.031(15) . . ? C3111 C3113 2.342(19) . . ? C3111 C3114 2.725(19) . . ? C3111 C3115 2.37(2) . . ? C3111 C3121 2.846(18) . . ? C3111 H3112 2.072(13) . . ? C3111 H3116 2.049(12) . . ? C3112 C3114 2.41(2) . . ? C3112 C3115 2.77(2) . . ? C3112 C3116 2.38(2) . . ? C3112 H3113 2.059(14) . . ? C3113 C3115 2.33(2) . . ? C3113 C3116 2.69(2) . . ? C3113 H3112 2.099(15) . . ? C3113 H3114 1.985(15) . . ? C3114 C3116 2.35(2) . . ? C3114 H3113 2.049(16) . . ? C3114 H3115 1.990(16) . . ? C3115 H3114 2.097(15) . . ? C3115 H3116 2.044(15) . . ? C3116 H3115 2.059(13) . . ? C3121 C3123 2.42(2) . . ? C3121 C3124 2.79(2) . . ? C3121 C3125 2.38(2) . . ? C3121 H3122 2.124(13) . . ? C3121 H3126 2.006(13) . . ? C3122 C3124 2.41(2) . . ? C3122 C3125 2.73(2) . . ? C3122 C3126 2.39(2) . . ? C3122 H3123 2.085(15) . . ? C3123 C3125 2.31(3) . . ? C3123 C3126 2.72(2) . . ? C3123 H3122 2.14(2) . . ? C3123 H3124 1.91(2) . . ? C3124 C3126 2.38(2) . . ? C3124 H3123 2.09(2) . . ? C3124 H3125 1.97(2) . . ? C3125 H3124 2.140(18) . . ? C3125 H3126 1.982(18) . . ? C3126 H3125 2.057(15) . . ? P32 C3212 2.704(17) . . ? P32 C3216 2.750(18) . . ? P32 C3222 2.80(2) . . ? P32 C3226 2.63(3) . . ? P32 H321a 2.369(4) . . ? P32 H321b 2.369(4) . . ? P32 H3212 2.818(4) . . ? P32 H3216 2.894(4) . . ? P32 H3222 2.882(4) . . ? P32 H3226 2.806(4) . . ? C321 C3211 2.92(2) . . ? C321 C3221 2.93(2) . . ? C321 H311a 2.064(15) . . ? C321 H311b 2.075(15) . . ? C3211 C3213 2.34(2) . . ? C3211 C3214 2.73(2) . . ? C3211 C3215 2.38(2) . . ? C3211 C3221 2.88(2) . . ? C3211 H3212 1.967(13) . . ? C3211 H3216 2.057(13) . . ? C3211 H3226 2.619(13) . . ? C3212 C3214 2.32(3) . . ? C3212 C3215 2.66(3) . . ? C3212 C3216 2.27(3) . . ? C3212 H3213 2.109(16) . . ? C3213 C3215 2.29(3) . . ? C3213 C3216 2.69(3) . . ? C3213 H3212 2.001(19) . . ? C3213 H3214 2.04(2) . . ? C3214 C3216 2.41(3) . . ? C3214 H3213 1.89(2) . . ? C3214 H3215 2.10(2) . . ? C3215 H3214 1.99(2) . . ? C3215 H3216 2.06(2) . . ? C3216 H3215 2.091(18) . . ? C3216 H3226 2.62(2) . . ? C3221 C3223 2.46(3) . . ? C3221 C3224 2.66(3) . . ? C3221 C3225 2.23(3) . . ? C3221 H3222 2.060(15) . . ? C3221 H3226 1.923(15) . . ? C3222 C3224 2.42(3) . . ? C3222 C3225 2.58(3) . . ? C3222 C3226 2.16(3) . . ? C3222 H3223 2.15(2) . . ? C3223 C3225 2.15(4) . . ? C3223 C3226 2.57(4) . . ? C3223 H3222 2.22(2) . . ? C3223 H3224 2.01(3) . . ? C3224 C3226 2.13(4) . . ? C3224 H3223 2.17(2) . . ? C3224 H3225 1.65(2) . . ? C3225 H3224 1.91(4) . . ? C3225 H3226 1.94(3) . . ? C3226 H3225 2.11(2) . . ? C31 C33 2.62(2) . . ? C32 C34 2.62(2) . . ? C32 H301'b 2.585(13) . . ? C34 P42 3.075(13) . . ? C34 C41 2.828(18) . . ? C34 H4222 2.572(12) . . ? P41 C4112 2.74(2) . . ? P41 C4116 2.68(2) . . ? P41 C4112' 2.61(3) . . ? P41 C4116' 2.92(3) . . ? P41 C4122 2.712(16) . . ? P41 C4126 2.844(19) . . ? P41 P42 3.106(6) . . ? P41 C421 2.742(14) . . ? P41 C41 3.060(13) . . ? P41 H4112 2.835(4) . . ? P41 H4116 2.786(4) . . ? P41 H4112' 2.658(4) . . ? P41 H4122 2.789(4) . . ? P41 H411a 2.399(4) . . ? P41 H411b 2.403(4) . . ? P41 H421b 2.877(4) . . ? C411 C4111 2.94(2) . . ? C411 C4121 2.93(2) . . ? C411 P42 2.689(18) . . ? C411 H421a 1.974(18) . . ? C411 H421b 1.93(2) . . ? C4111 C4113 2.38(3) . . ? C4111 C4114 2.77(2) . . ? C4111 C4115 2.43(3) . . ? C4111 C4113' 2.61(4) . . ? C4111 C4114' 2.96(4) . . ? C4111 C4115' 2.50(3) . . ? C4111 C4121 2.855(18) . . ? C4111 H4112 1.961(13) . . ? C4111 H4116 2.078(13) . . ? C4111 H4112' 2.103(12) . . ? C4111 H4116' 2.103(13) . . ? C4112 C4114 2.38(3) . . ? C4112 C4115 2.73(3) . . ? C4112 C4116 2.34(3) . . ? C4112 C4114' 2.31(4) . . ? C4112 C4115' 2.51(3) . . ? C4112 C4116' 2.18(3) . . ? C4112 H4113 2.03(2) . . ? C4112 H4113' 2.26(2) . . ? C4113 C4115 2.32(4) . . ? C4113 C4116 2.73(3) . . ? C4113 C4116' 2.44(4) . . ? C4113 H4112 2.04(2) . . ? C4113 H4114 1.99(2) . . ? C4113 H4112' 2.66(2) . . ? C4113 H4113' 1.84(2) . . ? C4113 H4114' 2.24(2) . . ? C4114 C4116 2.41(3) . . ? C4114 C4112' 2.97(4) . . ? C4114 C4113' 2.47(4) . . ? C4114 C4116' 2.13(4) . . ? C4114 H4113 1.95(2) . . ? C4114 H4115 2.07(2) . . ? C4114 H4114' 2.12(2) . . ? C4114 H4115' 1.94(2) . . ? C4115 C4114' 2.52(4) . . ? C4115 H4114 1.95(3) . . ? C4115 H4116 2.09(3) . . ? C4115 H4116' 1.66(3) . . ? C4116 C4112' 2.73(3) . . ? C4116 H4115 2.08(2) . . ? C4116 H4115' 2.48(2) . . ? C4112' C4114' 2.51(5) . . ? C4112' C4115' 2.88(4) . . ? C4112' C4116' 2.51(3) . . ? C4112' H4113 2.39(3) . . ? C4112' H4113' 2.17(3) . . ? C4113' C4115' 2.51(4) . . ? C4113' C4116' 2.95(4) . . ? C4113' H4112 1.87(3) . . ? C4113' H4112' 1.98(4) . . ? C4113' H4114' 2.24(3) . . ? C4114' C4116' 2.58(4) . . ? C4114' H4113 1.57(4) . . ? C4114' H4114 2.11(5) . . ? C4114' H4113' 1.81(3) . . ? C4114' H4115' 2.41(3) . . ? C4114' H302c 2.16(3) . '3 565' ? C4114' H302'c 2.45(3) . '3 565' ? C4115' H4113 2.57(3) . . ? C4115' H4114 1.81(4) . . ? C4115' H4115 1.75(3) . . ? C4115' H4114' 1.95(3) . . ? C4115' H4116' 2.32(3) . . ? C4115' H302c 2.70(3) . '3 565' ? C4116' H4115 1.99(3) . . ? C4116' H4115' 2.06(3) . . ? C4121 C4123 2.34(2) . . ? C4121 C4124 2.73(2) . . ? C4121 C4125 2.38(2) . . ? C4121 H4122 1.990(12) . . ? C4121 H4126 2.062(12) . . ? C4122 C4124 2.37(2) . . ? C4122 C4125 2.67(2) . . ? C4122 C4126 2.37(2) . . ? C4122 H4123 1.999(15) . . ? C4123 C4125 2.26(3) . . ? C4123 C4126 2.73(2) . . ? C4123 H4122 2.015(18) . . ? C4123 H4124 1.909(18) . . ? C4124 C4126 2.37(3) . . ? C4124 H4123 2.04(2) . . ? C4124 H4125 1.87(2) . . ? C4125 H4124 1.987(18) . . ? C4125 H4126 2.038(18) . . ? C4126 H4125 2.074(19) . . ? P42 C4212 2.756(18) . . ? P42 C4216 2.790(18) . . ? P42 C4222 2.736(14) . . ? P42 C4226 2.807(15) . . ? P42 H421a 2.340(4) . . ? P42 H421b 2.339(4) . . ? P42 H4212 2.827(4) . . ? P42 H4222 2.852(4) . . ? C421 C4211 2.82(2) . . ? C421 C4221 2.87(2) . . ? C421 H411a 2.080(15) . . ? C421 H411b 2.062(14) . . ? C4211 C4213 2.50(2) . . ? C4211 C4214 2.83(2) . . ? C4211 C4215 2.44(2) . . ? C4211 C4221 2.904(18) . . ? C4211 H4212 2.030(13) . . ? C4211 H4216 2.028(13) . . ? C4212 C4214 2.39(3) . . ? C4212 C4215 2.68(3) . . ? C4212 C4216 2.29(2) . . ? C4212 H4213 2.060(18) . . ? C4213 C4215 2.26(3) . . ? C4213 C4216 2.72(3) . . ? C4213 H4212 2.11(2) . . ? C4213 H4214 1.97(2) . . ? C4214 C4216 2.36(2) . . ? C4214 H4213 2.02(2) . . ? C4214 H4215 1.939(19) . . ? C4215 H4214 1.928(18) . . ? C4215 H4216 2.117(18) . . ? C4216 H4215 2.067(17) . . ? C4221 C4223 2.37(2) . . ? C4221 C4224 2.79(2) . . ? C4221 C4225 2.44(2) . . ? C4221 H4222 2.041(13) . . ? C4221 H4226 2.064(13) . . ? C4222 C4224 2.43(2) . . ? C4222 C4225 2.77(2) . . ? C4222 C4226 2.36(2) . . ? C4222 H4223 2.086(14) . . ? C4223 C4225 2.36(2) . . ? C4223 C4226 2.72(2) . . ? C4223 H4222 2.051(15) . . ? C4223 H4224 2.058(15) . . ? C4224 C4226 2.37(2) . . ? C4224 H4223 2.046(15) . . ? C4224 H4225 2.017(15) . . ? C4225 H4224 1.991(16) . . ? C4225 H4226 2.067(16) . . ? C4226 H4216 2.677(14) . . ? C4226 H4225 2.084(15) . . ? C41 C43 2.624(18) . . ? C41 H4112' 2.671(13) . . ? C42 C44 2.633(18) . . ? C101 C102 2.53(4) . . ? C101 O1 2.58(3) . . ? C101 H102b 2.66(3) . . ? C101 H102c 2.62(3) . . ? C102 O1 2.56(3) . . ? C102 H101b 2.61(2) . . ? S1 H101a 2.189(7) . . ? S1 H101b 2.192(6) . . ? S1 H101c 2.186(7) . . ? S1 H102a 2.206(8) . . ? S1 H102b 2.209(8) . . ? S1 H102c 2.208(8) . . ? O1 O01 2.91(2) . . ? O1 H1126 2.512(15) . '3 566' ? O1 H4226 2.570(14) . 4 ? C201 C202 2.84(5) . . ? C201 O2 2.63(4) . . ? C202 O2 2.70(4) . . ? S2 H201a 2.231(12) . . ? S2 H201b 2.220(12) . . ? S2 H201c 2.242(13) . . ? S2 H202a 2.120(11) . . ? S2 H202b 2.125(9) . . ? S2 H202c 2.158(9) . . ? O2 H221'b 2.644(15) . '4 564' ? O2 H2216 2.339(16) . '4 564' ? O2 H3116 2.699(16) . '3 665' ? O2 H3124 2.510(16) . '2 655' ? O2 H201c 2.690(17) . . ? C301 C302 2.74(6) . . ? C301 O3 2.54(4) . . ? C302 O3 2.53(4) . . ? C302 H4114' 2.36(4) . '3 565' ? S3 H201b 2.82(2) . . ? S3 H301a 2.25(3) . . ? S3 H301b 2.31(3) . . ? S3 H301c 2.40(3) . . ? S3 H301'a 2.54(3) . . ? S3 H301'b 2.42(3) . . ? S3 H301'c 1.76(3) . . ? S3 H302a 2.31(3) . . ? S3 H302b 2.24(3) . . ? S3 H302c 2.22(3) . . ? S3 H302'a 2.45(3) . . ? S3 H302'c 2.42(3) . . ? S3' H301a 2.290(13) . . ? S3' H301b 2.293(13) . . ? S3' H301c 1.754(13) . . ? S3' H301'a 2.162(13) . . ? S3' H301'b 2.203(13) . . ? S3' H301'c 2.108(13) . . ? S3' H302a 1.733(13) . . ? S3' H302b 2.296(13) . . ? S3' H302c 2.339(13) . . ? S3' H302'a 2.177(13) . . ? S3' H302'b 2.122(13) . . ? S3' H302'c 2.282(13) . . ? O3 H301'c 2.692(17) . . ? C401 C402 2.59(4) . . ? C401 O4 2.68(3) . . ? C402 O4 2.45(3) . . ? C402 H401'c 2.67(3) . . ? S4 H401a 2.219(13) . . ? S4 H401b 2.225(12) . . ? S4 H401c 2.216(13) . . ? S4 H401'a 2.435(12) . . ? S4 H401'b 2.315(13) . . ? S4 H402a 2.127(12) . . ? S4 H402b 2.114(12) . . ? S4 H402c 2.124(10) . . ? S4 H402'a 2.292(13) . . ? S4 H402'b 2.271(10) . . ? S4' H101b 2.857(19) . . ? S4' H401a 2.326(17) . . ? S4' H401b 2.518(18) . . ? S4' H401c 1.706(17) . . ? S4' H401'a 2.291(17) . . ? S4' H401'b 2.243(17) . . ? S4' H401'c 2.275(18) . . ? S4' H402a 2.336(18) . . ? S4' H402c 2.401(18) . . ? S4' H402'a 2.193(18) . . ? S4' H402'b 2.225(18) . . ? S4' H402'c 2.199(19) . . ? O4 O01 2.62(2) . . ? O4 H102b 2.667(18) . . ? O4 H402b 2.666(16) . . ? O4 H402'c 2.679(16) . . ? C501 C502 2.70(4) . . ? C501 O5 2.26(4) . . ? C501 H2123' 2.14(3) . '3 666' ? C502 O5 2.53(3) . . ? S5 H2123' 2.622(12) . '3 666' ? S5 H501a 2.005(12) . . ? S5 H501b 1.998(16) . . ? S5 H501c 2.038(12) . . ? S5 H502a 2.174(13) . . ? S5 H502b 2.162(12) . . ? S5 H502c 2.206(12) . . ? O5 H2115 2.40(2) . '2 645' ? O5 H2114' 2.67(2) . '2 645' ? O5 H3114 2.66(2) . 4 ? O5 H4215 2.59(2) . 4 ? O5 H4223 2.62(2) . . ? O5 H501b 2.60(2) . . ? O5 H501c 2.46(2) . . ? O5 H502b 2.63(2) . . ? O01 H1226 2.672(14) . '3 566' ? O01 H4225 2.455(13) . 4 ? H1112 H1113 2.33786(9) . . ? H1113 H1114 2.35603(9) . . ? H1114 H1115 2.32876(9) . . ? H1115 H1116 2.36783(9) . . ? H1116 H111a 2.13764(10) . . ? H1122 H1123 2.37492(8) . . ? H1123 H1124 2.33918(11) . . ? H1124 H1125 2.28319(9) . . ? H1125 H1126 2.35318(7) . . ? H1126 H111b 2.29701(9) . . ? H111a H111b 1.55149(6) . . ? H111a H121b 2.30822(9) . . ? H111b H121a 2.30641(7) . . ? H121a H121b 1.55109(6) . . ? H121a H1226 2.04569(8) . . ? H1212 H1213 2.37191(8) . . ? H1213 H1214 2.35502(9) . . ? H1214 H1215 2.33936(11) . . ? H1215 H1216 2.39978(8) . . ? H1222 H1223 2.32403(10) . . ? H1223 H1224 2.20687(8) . . ? H1223 H101c 2.20474(8) . . ? H1224 H1225 2.30237(11) . . ? H1225 H402b 2.31338(10) . '3 566' ? H2112 H2113 2.32604(8) . . ? H2112 H2113' 2.35946(8) . . ? H2113 H2114 2.25560(12) . . ? H2113 H3226 1.91546(10) . . ? H2114 H2113' 1.71631(6) . . ? H2114 H2114' 1.28395(7) . . ? H2115 H2116 2.18714(8) . . ? H2115 H2114' 1.26497(5) . . ? H2115 H2115' 1.31024(6) . . ? H2116 H2115' 1.81142(8) . . ? H2116 H2116' 1.91284(9) . . ? H2116 H211a 2.26030(9) . . ? H2112' H2113' 2.37648(9) . . ? H2113' H2114' 2.37073(14) . . ? H2116' H211a 1.70972(7) . . ? H2116' H211b 1.44415(6) . . ? H2116' H211'a 2.31717(10) . . ? H211a H211b 1.55144(6) . . ? H211a H221b 2.17538(8) . . ? H211a H221'a 1.17378(4) . . ? H211b H211'a 1.08017(4) . . ? H211b H221a 2.15618(7) . . ? H211b H221b 2.27315(9) . . ? H211b H221'a 1.66611(7) . . ? H211'a H211'b 1.55126(6) . . ? H211'a H221a 1.62296(7) . . ? H211'a H221'a 2.15896(7) . . ? H211'a H221'b 2.23683(9) . . ? H211'b H221a 1.17332(6) . . ? H211'b H221'b 2.17567(12) . . ? H211'b H2126 2.35248(14) . . ? H221a H221b 1.55123(8) . . ? H221a H221'a 1.80651(7) . . ? H221a H221'b 1.00922(6) . . ? H221b H221'a 1.01611(4) . . ? H221b H2216 2.23413(9) . . ? H221'a H221'b 1.55149(7) . . ? H221'b H2226 2.22263(7) . . ? H2122 H2123 2.30020(8) . . ? H2122 H2122' 1.91496(12) . . ? H2122 H3225 2.38128(8) . . ? H2123 H2123' 1.84334(12) . . ? H2123 H2124' 1.71944(6) . . ? H2124 H2125 2.11100(9) . . ? H2124 H2124' 1.54363(9) . . ? H2124 H2125' 2.27105(9) . . ? H2125 H2125' 1.51940(7) . . ? H2126 H2125' 2.07389(7) . . ? H2126 H2126' 1.86693(6) . . ? H2123' H2124' 2.19940(8) . . ? H2123' H501a 1.20800(6) . '3 666' ? H2123' H502c 2.37861(12) . '3 666' ? H2212 H2213 2.37388(10) . . ? H2213 H2214 2.31388(11) . . ? H2214 H2215 2.33262(9) . . ? H2215 H2216 2.36438(10) . . ? H2222 H2223 2.38472(9) . . ? H2223 H2224 2.38102(10) . . ? H2224 H2225 2.19115(10) . . ? H2225 H2226 2.28775(8) . . ? H3112 H3113 2.37008(8) . . ? H3113 H3114 2.28053(10) . . ? H3114 H3115 2.37667(9) . . ? H3115 H3116 2.37873(8) . . ? H3116 H311a 2.38368(11) . . ? H3116 H311b 2.35180(8) . . ? H3122 H3123 2.36195(10) . . ? H3122 H502b 2.34885(11) . . ? H3123 H3124 2.26844(9) . . ? H3124 H3125 2.39391(9) . . ? H3125 H3126 2.35690(9) . . ? H3126 H311b 2.30523(11) . . ? H311a H311b 1.55142(7) . . ? H311a H321a 2.32506(7) . . ? H311b H321b 2.32088(10) . . ? H321a H321b 1.55110(6) . . ? H321b H3222 2.24127(11) . . ? H3212 H3213 2.37271(10) . . ? H3213 H3214 2.27595(9) . . ? H3214 H3215 2.31005(8) . . ? H3215 H3216 2.34937(10) . . ? H3223 H3224 2.38182(15) . . ? H3224 H3225 2.01337(7) . . ? H3225 H3226 2.27818(10) . . ? H4112 H4113 2.34785(7) . . ? H4112 H4112' 1.01212(4) . . ? H4112 H4113' 2.32309(10) . . ? H4113 H4114 2.30789(8) . . ? H4113 H4113' 1.30384(5) . . ? H4113 H4114' 2.15494(9) . . ? H4114 H4115 2.31839(9) . . ? H4114 H4114' 2.16165(10) . . ? H4114 H4115' 2.15021(8) . . ? H4115 H4116 2.35367(8) . . ? H4115 H4115' 1.23530(7) . . ? H4115 H4116' 1.88724(7) . . ? H4116 H411a 2.35196(9) . . ? H4113' H4114' 2.37214(10) . . ? H4114' H302c 1.37509(5) . '3 565' ? H4114' H302'b 1.95042(8) . '3 565' ? H4114' H302'c 1.78401(6) . '3 565' ? H4122 H4123 2.26080(8) . . ? H4123 H4124 2.22319(11) . . ? H4124 H4125 2.24777(12) . . ? H4125 H4126 2.37589(9) . . ? H4126 H411b 2.17475(8) . . ? H411a H411b 1.55109(5) . . ? H411a H421a 2.36572(9) . . ? H411a H421b 2.29231(7) . . ? H411b H421a 2.29886(10) . . ? H421a H421b 1.55116(8) . . ? H421a H4226 2.19533(8) . . ? H4212 H4213 2.36438(11) . . ? H4213 H4214 2.31697(8) . . ? H4214 H4215 2.24486(12) . . ? H4215 H4216 2.36560(11) . . ? H4222 H4223 2.37012(9) . . ? H4223 H4224 2.35165(13) . . ? H4224 H4225 2.29371(9) . . ? H4225 H4226 2.38412(9) . . ? H101a H101b 1.55151(5) . . ? H101a H101c 1.55159(8) . . ? H101b H101c 1.55151(6) . . ? H101b H102b 2.36279(8) . . ? H102a H102b 1.55057(9) . . ? H102a H102c 1.55114(7) . . ? H102b H102c 1.55178(6) . . ? H102b H502a 2.19872(9) . . ? H201a H201b 1.55156(8) . . ? H201a H201c 1.55148(8) . . ? H201b H201c 1.55159(8) . . ? H202a H202b 1.55115(5) . . ? H202a H202c 1.55139(5) . . ? H202b H202c 1.55113(8) . . ? H202b H301b 1.95959(12) . . ? H202b H301'c 2.08534(11) . . ? H301a H301b 1.55139(6) . . ? H301a H301c 1.55138(8) . . ? H301a H301'a 1.68904(6) . . ? H301a H301'c 1.16455(8) . . ? H301b H301c 1.55136(7) . . ? H301b H301'b 1.68607(9) . . ? H301c H301'b 1.16439(6) . . ? H301c H301'c 1.89248(8) . . ? H301'a H301'b 1.55177(5) . . ? H301'a H301'c 1.55155(5) . . ? H301'b H301'c 1.55205(10) . . ? H302a H302b 1.55114(8) . . ? H302a H302c 1.55651(5) . . ? H302a H302'a 1.02849(4) . . ? H302a H302'b 1.89831(8) . . ? H302a H302'c 1.15761(4) . . ? H302b H302c 1.55642(6) . . ? H302b H302'b 1.02861(7) . . ? H302b H302'c 1.65599(6) . . ? H302c H302'a 1.68426(8) . . ? H302c H302'b 1.12829(4) . . ? H302'a H302'b 1.55135(8) . . ? H302'a H302'c 1.53238(6) . . ? H302'b H302'c 1.53246(7) . . ? H401a H401b 1.55134(9) . . ? H401a H401c 1.55119(5) . . ? H401a H401'a 1.65150(10) . . ? H401a H401'c 1.32816(5) . . ? H401b H401c 1.55123(5) . . ? H401b H401'b 1.63938(8) . . ? H401c H401'b 1.32663(5) . . ? H401c H401'c 1.87162(8) . . ? H401'a H401'b 1.55127(10) . . ? H401'a H401'c 1.55137(6) . . ? H401'b H401'c 1.55110(6) . . ? H402a H402b 1.55131(6) . . ? H402a H402c 1.55138(6) . . ? H402a H402'b 1.67446(6) . . ? H402a H402'c 1.13796(5) . . ? H402b H402c 1.55091(5) . . ? H402b H402'a 1.13896(4) . . ? H402b H402'b 1.11120(4) . . ? H402b H402'c 1.89806(8) . . ? H402c H402'a 1.65217(6) . . ? H402c H402'c 1.11271(5) . . ? H402'a H402'b 1.55132(6) . . ? H402'a H402'c 1.55129(6) . . ? H402'b H402'c 1.55098(6) . . ? H501a H501b 1.55123(5) . . ? H501a H501c 1.54554(10) . . ? H501b H501c 1.54558(5) . . ? H502a H502b 1.55124(6) . . ? H502a H502c 1.55142(5) . . ? H502b H502c 1.55170(6) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 5780 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 25 _reflns_limit_k_min 0 _reflns_limit_k_max 35 _reflns_limit_l_min -22 _reflns_limit_l_max 22 _reflns_number_observed ? _reflns_d_resolution_high .847 _reflns_d_resolution_low 21.42 _diffrn_reflns_av_sigmaI/netI .252 _diffrn_reflns_theta_min .95 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 300 _diffrn_radiation_source Mo-K\a _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 32 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .141 _refine_ls_wR_factor_all .064 _refine_ls_goodness_of_fit_all 1.035 _refine_ls_shift/su_mean .007 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_br669 _database_code_CSD 169979 _audit_creation_method Xtal3.6 _audit_creation_date 97-04-28 _audit_update_record ? # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C140 H156 O10 P8 Pt4 S10' _chemical_formula_moiety ? _chemical_formula_weight 3347.55 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P_-1 _symmetry_space_group_name_Hall -p_1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 13.127(2) _cell_length_b 17.201(3) _cell_length_c 17.570(3) _cell_angle_alpha 70.582(3) _cell_angle_beta 68.705(3) _cell_angle_gamma 87.309(3) _cell_volume 3473.8(10) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.6 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2 _cell_measurement_theta_max 29 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu 4.313 _exptl_crystal_description block _exptl_crystal_size_max .3 _exptl_crystal_size_mid .2 _exptl_crystal_size_min .1 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min 0.633 _exptl_absorpt_correction_T_max 0.914 _diffrn_reflns_number 40676 _reflns_number_total 17074 _reflns_Friedel_coverage 0 _reflns_number_gt 11568 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.38 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .056 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .061 _refine_ls_wR_factor_ref .069 _refine_ls_goodness_of_fit_ref 1.938 _refine_ls_number_reflns 11568 _refine_ls_number_parameters 834 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .031 _refine_diff_density_min -2.85 _refine_diff_density_max 3.431 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 140 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 156 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 10 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 10 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' Pt ? 0 4 -2.352 8.388 'Int Tables Vol IV Tables 2.2B and 2.3.1' 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_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 .78669(3) .29266(2) -.11510(2) .0314(3) Uani ? ? 1.00000 ? ? Pt2 .61834(3) -.12809(2) .27138(2) .0294(3) Uani ? ? 1.00000 ? ? P11 .8986(2) .34608(17) -.06818(18) .044(3) Uani ? ? 1.00000 ? ? C111 .9673(11) .4444(7) -.1540(9) .071(15) Uani ? ? 1.00000 ? ? C1111 1.0144(8) .2901(7) -.0543(6) .044(10) Uani ? ? 1.00000 ? ? C1112 1.0461(9) .2281(8) -.0918(7) .054(12) Uani ? ? 1.00000 ? ? C1113 1.1414(10) .1893(8) -.0932(8) .068(14) Uani ? ? 1.00000 ? ? C1114 1.2032(11) .2097(9) -.0555(8) .080(16) Uani ? ? 1.00000 ? ? C1115 1.1758(10) .2682(10) -.0174(8) .083(16) Uani ? ? 1.00000 ? ? C1116 1.0780(9) .3097(8) -.0141(7) .065(13) Uani ? ? 1.00000 ? ? C1121 .8316(9) .3681(7) .0284(7) .052(13) Uani ? ? 1.00000 ? ? C1125 .7615(18) .4586(11) .1136(12) .13(3) Uani ? ? 1.00000 ? ? C1122 .7750(11) .3027(10) .1055(9) .088(18) Uani ? ? 1.00000 ? ? C1126 .8213(17) .4447(10) .0358(11) .12(3) Uani ? ? 1.00000 ? ? C1124 .7069(13) .3960(12) .1829(10) .10(2) Uani ? ? 1.00000 ? ? C1123 .7144(13) .3171(13) .1805(11) .12(2) Uani ? ? 1.00000 ? ? P12 .8331(2) .41584(17) -.22859(17) .043(3) Uani ? ? 1.00000 ? ? C121 .8903(10) .4874(7) -.1946(7) .061(13) Uani ? ? 1.00000 ? ? C1211 .7312(8) .4690(6) -.2685(6) .039(9) Uani ? ? 1.00000 ? ? C1212 .6784(9) .4315(6) -.3053(7) .047(11) Uani ? ? 1.00000 ? ? C1213 .5981(9) .4704(7) -.3343(7) .052(12) Uani ? ? 1.00000 ? ? C1214 .5694(9) .5464(7) -.3295(7) .058(12) Uani ? ? 1.00000 ? ? C1215 .6200(10) .5837(7) -.2950(8) .061(13) Uani ? ? 1.00000 ? ? C1216 .7013(10) .5472(7) -.2655(8) .059(14) Uani ? ? 1.00000 ? ? C1221 .9409(8) .4070(7) -.3253(6) .047(10) Uani ? ? 1.00000 ? ? C1222 .9428(9) .3371(7) -.3446(6) .051(10) Uani ? ? 1.00000 ? ? C1223 1.0204(9) .3295(7) -.4185(8) .060(13) Uani ? ? 1.00000 ? ? C1224 1.1010(9) .3936(8) -.4757(7) .066(13) Uani ? ? 1.00000 ? ? C1225 1.1004(10) .4637(9) -.4565(9) .080(15) Uani ? ? 1.00000 ? ? C1226 1.0227(9) .4726(8) -.3820(8) .067(13) Uani ? ? 1.00000 ? ? C11 .7507(8) .1844(6) -.0143(6) .034(9) Uani ? ? 1.00000 ? ? C12 .7250(8) .1205(6) .0423(6) .038(9) Uani ? ? 1.00000 ? ? C13 .6926(8) .0437(6) .1092(6) .036(9) Uani ? ? 1.00000 ? ? C14 .6630(7) -.0214(6) .1693(6) .036(9) Uani ? ? 1.00000 ? ? P21 .5738(2) -.24694(14) .38872(15) .027(2) Uani ? ? 1.00000 ? ? C211 .6481(8) -.2377(6) .4576(6) .035(9) Uani ? ? 1.00000 ? ? C2111 .6245(7) -.3392(6) .3615(6) .031(9) Uani ? ? 1.00000 ? ? C2112 .6737(9) -.3333(6) .2764(6) .042(10) Uani ? ? 1.00000 ? ? C2113 .7199(9) -.4004(7) .2561(7) .051(11) Uani ? ? 1.00000 ? ? C2114 .7138(8) -.4747(6) .3193(6) .041(10) Uani ? ? 1.00000 ? ? C2115 .6602(8) -.4822(6) .4049(7) .045(10) Uani ? ? 1.00000 ? ? C2116 .6150(9) -.4146(6) .4266(6) .042(10) Uani ? ? 1.00000 ? ? C2121 .4279(8) -.2780(5) .4611(6) .036(9) Uani ? ? 1.00000 ? ? C2122 .3582(8) -.2939(6) .4243(6) .040(10) Uani ? ? 1.00000 ? ? C2123 .2468(9) -.3170(7) .4757(7) .055(12) Uani ? ? 1.00000 ? ? C2124 .2058(9) -.3204(6) .5599(7) .052(11) Uani ? ? 1.00000 ? ? C2125 .2770(10) -.3039(7) .5955(7) .056(12) Uani ? ? 1.00000 ? ? C2126 .3915(9) -.2825(6) .5462(6) .042(10) Uani ? ? 1.00000 ? ? P22 .7485(2) -.10046(17) .31899(17) .040(3) Uani ? ? 1.00000 ? ? C221 .7609(8) -.1980(6) .3980(6) .039(10) Uani ? ? 1.00000 ? ? C2211 .7191(10) -.0290(7) .3784(7) .056(12) Uani ? ? 1.00000 ? ? C2212 .677(2) .0353(14) .3539(15) .06(3) Uani ? ? .50000 ? ? C2213 .665(3) .0956(17) .394(2) .10(4) Uani ? ? .50000 ? ? C2214 .6994(19) .0793(13) .4604(13) .05(2) Uani ? ? .50000 ? ? C2215 .745(3) .0068(17) .4945(18) .11(4) Uani ? ? .50000 ? ? C2216 .762(2) -.0453(15) .4482(15) .06(3) Uani ? ? .50000 ? ? C2212' .599(2) -.0062(17) .4068(17) .07(3) Uani ? ? .50000 ? ? C2213' .571(3) .045(2) .460(2) .12(5) Uani ? ? .50000 ? ? C2214' .634(3) .0773(14) .4823(13) .08(3) Uani ? ? .50000 ? ? C2215' .754(2) .057(2) .442(2) .10(4) Uani ? ? .50000 ? ? C2216' .784(2) .0140(17) .391(2) .08(4) Uani ? ? .50000 ? ? C2221 .8834(9) -.0635(7) .2378(7) .053(12) Uani ? ? 1.00000 ? ? C2222 .8994(10) .0174(9) .1818(8) .077(14) Uani ? ? 1.00000 ? ? C2223 .9964(11) .0473(10) .1118(10) .096(18) Uani ? ? 1.00000 ? ? C2224 1.0764(11) -.0046(11) .0972(9) .098(18) Uani ? ? 1.00000 ? ? C2225 1.0675(11) -.0842(10) .1525(10) .092(18) Uani ? ? 1.00000 ? ? C2226 .9665(10) -.1124(8) .2246(8) .073(15) Uani ? ? 1.00000 ? ? C21 .5118(8) -.1620(6) .2287(6) .036(9) Uani ? ? 1.00000 ? ? C22 .4477(8) -.1882(6) .2036(6) .042(10) Uani ? ? 1.00000 ? ? C23 .3745(8) -.2196(6) .1793(6) .037(9) Uani ? ? 1.00000 ? ? C24 .3139(8) -.2491(6) .1564(6) .039(9) Uani ? ? 1.00000 ? ? C101 .4702(14) .3968(12) -.0828(10) .14(2) Uani ? ? 1.00000 ? ? C102 .5393(13) .3714(12) .0441(14) .13(3) Uani ? ? 1.00000 ? ? S1 .4147(3) .3620(3) .0303(3) .095(5) Uani ? ? 1.00000 ? ? O1 .3457(9) .4203(7) .0578(7) .115(16) Uani ? ? 1.00000 ? ? C201 .3570(14) -.0082(9) .0856(11) .10(2) Uani ? ? 1.00000 ? ? C202 .4548(14) .1373(10) .0481(12) .13(2) Uani ? ? 1.00000 ? ? S2 .3242(3) .0871(2) .1013(3) .076(4) Uani ? ? 1.00000 ? ? O2 .2907(9) .0717(7) .1956(6) .105(13) Uani ? ? 1.00000 ? ? C301 -.049(2) .1988(15) .263(2) .25(5) Uani ? ? 1.00000 ? ? C302 .1541(19) .236(2) .2151(15) .23(4) Uani ? ? 1.00000 ? ? S3 .0417(5) .2901(3) .2116(4) .136(8) Uani ? ? 1.00000 ? ? O3 .0165(15) .3225(10) .2868(12) .28(3) Uani ? ? 1.00000 ? ? C401 .559(3) -.092(2) -.281(2) .095(10) Uiso ? ? .50000 ? ? C402 .683(4) -.191(4) -.292(4) .21(2) Uiso ? ? .50000 ? ? S4 .5914(6) -.1995(4) -.2972(5) .069(8) Uani ? ? .50000 ? ? C401' .466(3) -.141(2) -.241(2) .099(10) Uiso ? ? .50000 ? ? C402' .716(3) -.157(2) -.388(2) .115(12) Uiso ? ? .50000 ? ? S4' .5571(10) -.1625(7) -.3332(7) .132(14) Uani ? ? .50000 ? ? O4 .5172(9) -.2293(6) -.3395(6) .090(13) Uani ? ? 1.00000 ? ? C501 .218(2) -.1035(18) .350(2) .093(10) Uiso ? ? .50000 ? ? C502 -.022(2) -.1499(16) .4533(17) .075(8) Uiso ? ? .50000 ? ? S5 .0777(13) -.0797(12) .3633(14) .26(4) Uani ? ? .50000 ? ? O5 .069(2) .0115(17) .3494(18) .159(11) Uiso ? ? .50000 ? ? C501' .167(2) -.1372(18) .3398(19) .091(10) Uiso ? ? .50000 ? ? C502' -.041(5) -.180(4) .550(4) .30(4) Uiso ? ? .50000 ? ? S5' .0874(9) -.1059(7) .4293(8) .134(16) Uani ? ? .50000 ? ? O5' .103(3) -.017(2) .403(2) .212(15) Uiso ? ? .50000 ? ? H111a .99228 .48024 -.12976 .09200 Uiso ? ? 1.00000 ? ? H111b 1.03196 .43573 -.19783 .09200 Uiso ? ? 1.00000 ? ? H1112 1.00087 .21348 -.11817 .06700 Uiso ? ? 1.00000 ? ? H1113 1.16494 .14900 -.12189 .08600 Uiso ? ? 1.00000 ? ? H1114 1.27115 .18309 -.05532 .09800 Uiso ? ? 1.00000 ? ? H1115 1.22335 .28366 .00869 .09200 Uiso ? ? 1.00000 ? ? H1116 1.05777 .35199 .01427 .08100 Uiso ? ? 1.00000 ? ? H1125 .76500 .51771 .11033 .14200 Uiso ? ? 1.00000 ? ? H1122 .77758 .24584 .10301 .10600 Uiso ? ? 1.00000 ? ? H1126 .86007 .49379 -.01663 .13300 Uiso ? ? 1.00000 ? ? H1124 .65950 .41001 .23343 .13200 Uiso ? ? 1.00000 ? ? H1123 .67344 .27018 .23671 .14700 Uiso ? ? 1.00000 ? ? H121a .92466 .53581 -.24320 .07600 Uiso ? ? 1.00000 ? ? H121b .83091 .50458 -.15264 .07600 Uiso ? ? 1.00000 ? ? H1212 .69780 .37815 -.31083 .06000 Uiso ? ? 1.00000 ? ? H1213 .55890 .44271 -.35673 .06000 Uiso ? ? 1.00000 ? ? H1214 .51583 .57347 -.35275 .06800 Uiso ? ? 1.00000 ? ? H1215 .59504 .63677 -.28792 .07400 Uiso ? ? 1.00000 ? ? H1216 .73783 .57556 -.24211 .06900 Uiso ? ? 1.00000 ? ? H1222 .88984 .29052 -.30526 .06300 Uiso ? ? 1.00000 ? ? H1223 1.01841 .27954 -.43467 .07500 Uiso ? ? 1.00000 ? ? H1224 1.15935 .39044 -.52654 .08600 Uiso ? ? 1.00000 ? ? H1225 1.15451 .50972 -.49386 .09200 Uiso ? ? 1.00000 ? ? H1226 1.02234 .52362 -.36857 .07900 Uiso ? ? 1.00000 ? ? H211a .60859 -.20455 .49222 .04400 Uiso ? ? 1.00000 ? ? H211b .64940 -.29162 .49755 .04400 Uiso ? ? 1.00000 ? ? H2112 .67438 -.28176 .23125 .05300 Uiso ? ? 1.00000 ? ? H2113 .75798 -.39492 .19574 .06300 Uiso ? ? 1.00000 ? ? H2114 .74440 -.52201 .30355 .05400 Uiso ? ? 1.00000 ? ? H2115 .65464 -.53466 .44922 .05600 Uiso ? ? 1.00000 ? ? H2116 .57673 -.41954 .48706 .04900 Uiso ? ? 1.00000 ? ? H2122 .38668 -.29123 .36457 .05300 Uiso ? ? 1.00000 ? ? H2123 .19960 -.33078 .44963 .06600 Uiso ? ? 1.00000 ? ? H2124 .13057 -.33358 .59395 .06500 Uiso ? ? 1.00000 ? ? H2125 .25023 -.30691 .65583 .07100 Uiso ? ? 1.00000 ? ? H2126 .44001 -.27056 .57171 .05200 Uiso ? ? 1.00000 ? ? H221a .80123 -.23427 .36830 .04700 Uiso ? ? 1.00000 ? ? H221b .80114 -.18778 .43035 .04700 Uiso ? ? 1.00000 ? ? H2212 .64219 .04258 .31449 .09700 Uiso ? ? .50000 ? ? H2213 .61988 .14247 .37760 .12100 Uiso ? ? .50000 ? ? H2214 .68876 .12021 .48950 .06200 Uiso ? ? .50000 ? ? H2215 .75982 -.00065 .54303 .09300 Uiso ? ? .50000 ? ? H2216 .80385 -.09291 .46184 .07500 Uiso ? ? .50000 ? ? H2212' .54658 -.02851 .38382 .09400 Uiso ? ? .50000 ? ? H2213' .49836 .05161 .48136 .12500 Uiso ? ? .50000 ? ? H2214' .60714 .10942 .52179 .11600 Uiso ? ? .50000 ? ? H2215' .80822 .09597 .44422 .09900 Uiso ? ? .50000 ? ? H2216' .86254 .00754 .36701 .09800 Uiso ? ? .50000 ? ? H2222 .83960 .05485 .19306 .09300 Uiso ? ? 1.00000 ? ? H2223 1.00753 .10476 .07278 .11200 Uiso ? ? 1.00000 ? ? H2224 1.14316 .01616 .04509 .11400 Uiso ? ? 1.00000 ? ? H2225 1.12748 -.11911 .14441 .11100 Uiso ? ? 1.00000 ? ? H2226 .95636 -.16961 .26410 .09000 Uiso ? ? 1.00000 ? ? H101a .41485 .39453 -.10723 .18900 Uiso ? ? 1.00000 ? ? H101b .52436 .35839 -.10405 .18900 Uiso ? ? 1.00000 ? ? H101c .50631 .44928 -.10828 .18900 Uiso ? ? 1.00000 ? ? H102a .52488 .35380 .10570 .17400 Uiso ? ? 1.00000 ? ? H102b .57023 .42520 .01721 .17400 Uiso ? ? 1.00000 ? ? H102c .58828 .33430 .02143 .17400 Uiso ? ? 1.00000 ? ? H201a .29746 -.04596 .10491 .15200 Uiso ? ? 1.00000 ? ? H201b .41152 -.03337 .10876 .15200 Uiso ? ? 1.00000 ? ? H201c .39491 .00146 .02090 .15200 Uiso ? ? 1.00000 ? ? H202a .45887 .18998 .05365 .17900 Uiso ? ? 1.00000 ? ? H202b .48863 .13938 -.00882 .17900 Uiso ? ? 1.00000 ? ? H202c .50524 .10453 .07904 .17900 Uiso ? ? 1.00000 ? ? H301a -.12018 .21029 .26388 .32300 Uiso ? ? 1.00000 ? ? H301b -.04484 .16440 .31199 .32300 Uiso ? ? 1.00000 ? ? H301c -.02423 .16508 .21905 .32300 Uiso ? ? 1.00000 ? ? H302a .22106 .27479 .18887 .26500 Uiso ? ? 1.00000 ? ? H302b .16943 .20309 .17601 .26500 Uiso ? ? 1.00000 ? ? H302c .14882 .20239 .26896 .26500 Uiso ? ? 1.00000 ? ? H401a .58472 -.04483 -.33326 .12100 Uiso ? ? .50000 ? ? H401b .48310 -.08716 -.25033 .12100 Uiso ? ? .50000 ? ? H401c .59693 -.08074 -.24379 .12100 Uiso ? ? .50000 ? ? H402a .73096 -.13737 -.35169 .25300 Uiso ? ? .50000 ? ? H402b .69528 -.17848 -.25184 .25300 Uiso ? ? .50000 ? ? H402c .73638 -.23181 -.31133 .25300 Uiso ? ? .50000 ? ? H401'a .47223 -.17706 -.18958 .11500 Uiso ? ? .50000 ? ? H401'b .49469 -.08392 -.24552 .11500 Uiso ? ? .50000 ? ? H401'c .39752 -.13656 -.23957 .11500 Uiso ? ? .50000 ? ? H402'a .74573 -.20577 -.36248 .13200 Uiso ? ? .50000 ? ? H402'b .73943 -.14609 -.44875 .13200 Uiso ? ? .50000 ? ? H402'c .75084 -.11102 -.38124 .13200 Uiso ? ? .50000 ? ? H501a .23188 -.10933 .40129 .11600 Uiso ? ? .50000 ? ? H501b .27127 -.06242 .30205 .11600 Uiso ? ? .50000 ? ? H501c .23600 -.15646 .33886 .11600 Uiso ? ? .50000 ? ? H502a -.00985 -.14640 .50167 .09700 Uiso ? ? .50000 ? ? H502b -.01125 -.20414 .45041 .09700 Uiso ? ? .50000 ? ? H502c -.08709 -.13220 .45009 .09700 Uiso ? ? .50000 ? ? H501'a .13269 -.12796 .29616 .10200 Uiso ? ? .50000 ? ? H501'b .17939 -.19568 .35540 .10200 Uiso ? ? .50000 ? ? H501'c .23833 -.10724 .30826 .10200 Uiso ? ? .50000 ? ? H502'a -.13440 -.19526 .56566 .09700 Uiso ? ? .50000 ? ? H502'b -.04314 -.13627 .55877 .09700 Uiso ? ? .50000 ? ? H502'c -.02406 -.22957 .57187 .09700 Uiso ? ? .50000 ? ? 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 Pt1 .0374(2) .0245(2) .0294(2) -.00553(15) -.01844(16) .00238(15) Pt2 .0399(2) .01825(19) .0303(2) -.00157(15) -.01855(16) -.00165(15) P11 .0579(17) .0347(15) .0457(16) -.0047(13) -.0338(14) -.0032(13) C111 .081(9) .042(7) .090(10) -.013(6) -.056(8) .008(7) C1111 .045(6) .048(7) .030(5) -.014(5) -.018(5) .005(5) C1112 .046(6) .072(9) .039(6) .006(6) -.022(5) -.008(6) C1113 .055(7) .087(10) .049(7) .021(7) -.023(6) -.004(7) C1114 .071(9) .105(12) .048(8) .024(8) -.020(7) -.010(8) C1115 .059(8) .125(13) .054(8) -.020(8) -.043(7) .009(8) C1116 .053(7) .084(10) .052(7) -.018(7) -.027(6) -.004(7) C1121 .065(7) .052(7) .062(7) .016(6) -.042(6) -.030(6) C1125 .23(2) .110(14) .139(15) .087(15) -.125(16) -.107(13) C1122 .063(9) .124(14) .086(10) -.018(9) .001(8) -.075(10) C1126 .22(2) .093(13) .131(15) .063(13) -.133(15) -.077(11) C1124 .106(12) .150(17) .079(11) .040(12) -.043(10) -.063(11) C1123 .088(12) .18(2) .097(13) -.027(12) -.014(10) -.076(14) P12 .0514(16) .0316(15) .0396(15) -.0109(12) -.0248(13) .0063(12) C121 .082(9) .051(7) .053(7) -.033(7) -.037(7) -.002(6) C1211 .054(6) .024(5) .031(5) -.002(5) -.018(5) .003(4) C1212 .063(7) .037(6) .039(6) .009(5) -.029(5) .001(5) C1213 .063(7) .040(6) .051(7) .007(5) -.030(6) -.003(5) C1214 .056(7) .051(7) .045(7) .018(6) -.013(6) .001(6) C1215 .088(9) .037(7) .058(7) .014(6) -.042(7) -.001(6) C1216 .071(8) .048(7) .073(8) .005(6) -.041(7) -.022(6) C1221 .047(6) .045(7) .036(6) -.004(5) -.025(5) .014(5) C1222 .052(6) .039(6) .035(6) -.005(5) -.007(5) .011(5) C1223 .059(7) .055(8) .062(8) .016(6) -.023(6) -.015(6) C1224 .050(7) .080(10) .044(7) .014(6) -.015(6) .004(6) C1225 .046(7) .086(11) .072(9) -.016(7) -.015(7) .015(8) C1226 .050(7) .071(9) .062(8) -.021(6) -.020(6) .002(7) C11 .048(6) .033(5) .029(5) -.001(4) -.029(4) -.004(4) C12 .048(6) .035(6) .030(5) -.003(5) -.019(5) -.003(4) C13 .049(6) .023(5) .032(5) -.003(4) -.020(5) .001(4) C14 .037(5) .030(5) .040(6) .001(4) -.015(4) -.009(4) P21 .0377(13) .0180(11) .0273(12) -.0008(10) -.0164(10) -.0030(9) C211 .044(5) .030(5) .030(5) -.004(4) -.021(4) -.001(4) C2111 .037(5) .029(5) .033(5) .006(4) -.019(4) -.012(4) C2112 .063(7) .025(5) .029(5) .002(5) -.015(5) .000(4) C2113 .062(7) .037(6) .043(6) .006(5) -.005(5) -.016(5) C2114 .040(6) .035(6) .042(6) .010(5) -.013(5) -.012(5) C2115 .051(6) .020(5) .057(7) .009(5) -.023(5) -.003(5) C2116 .060(7) .030(5) .033(5) -.002(5) -.018(5) -.006(4) C2121 .049(6) .020(5) .037(5) .004(4) -.022(5) -.003(4) C2122 .044(6) .039(6) .033(5) -.000(5) -.018(5) -.003(4) C2123 .052(7) .051(7) .058(7) .004(6) -.031(6) -.001(6) C2124 .046(6) .033(6) .064(7) .007(5) -.010(6) -.011(5) C2125 .075(8) .038(6) .043(6) .002(6) -.005(6) -.017(5) C2126 .059(7) .019(5) .040(6) -.012(5) -.010(5) -.006(4) P22 .0478(16) .0355(15) .0349(14) -.0114(12) -.0166(12) -.0067(12) C221 .043(6) .043(6) .034(5) -.006(5) -.022(5) -.008(5) C2211 .089(9) .036(6) .042(6) -.015(6) -.024(6) -.008(5) C2212 .11(2) .036(13) .062(16) .017(14) -.057(16) -.009(12) C2213 .13(3) .047(17) .17(3) .020(17) -.09(3) -.06(2) C2214 .076(15) .038(12) .050(13) .009(11) -.027(12) -.037(11) C2215 .22(4) .044(17) .063(18) .04(2) -.07(2) -.001(14) C2216 .089(18) .053(15) .055(15) .018(13) -.045(14) -.032(12) C2212' .062(16) .071(19) .068(18) -.006(14) .010(14) -.031(15) C2213' .09(2) .13(3) .11(3) -.00(2) .02(2) -.07(2) C2214' .17(3) .030(13) .015(10) -.004(16) -.000(14) -.005(9) C2215' .070(18) .13(3) .13(3) .004(18) -.009(18) -.12(2) C2216' .11(2) .07(2) .12(3) .011(17) -.07(2) -.064(19) C2221 .052(7) .067(8) .038(6) -.018(6) -.019(5) -.010(6) C2222 .061(8) .089(11) .055(8) -.030(7) -.029(6) .017(7) C2223 .069(9) .099(13) .088(11) -.037(9) -.014(8) -.004(9) C2224 .071(9) .128(15) .061(9) -.049(9) .009(7) -.019(9) C2225 .058(8) .093(12) .106(12) -.029(8) .004(8) -.043(10) C2226 .067(8) .065(9) .072(9) -.022(7) -.006(7) -.022(7) C21 .047(6) .033(5) .027(5) .003(4) -.020(4) -.002(4) C22 .050(6) .030(5) .040(6) .006(5) -.023(5) .002(4) C23 .043(5) .030(5) .038(5) -.012(4) -.026(5) -.000(4) C24 .052(6) .026(5) .031(5) -.002(4) -.016(5) .002(4) C101 .109(13) .129(16) .084(12) .034(12) -.004(10) .033(11) C102 .085(12) .137(17) .20(2) .027(11) -.067(13) -.102(16) S1 .076(3) .122(4) .083(3) .019(2) -.034(2) -.026(3) O1 .128(9) .123(10) .105(9) .051(8) -.059(8) -.041(8) C201 .113(13) .061(10) .126(14) .010(9) -.043(11) -.026(10) C202 .111(14) .073(12) .135(16) -.025(10) .008(12) -.005(11) S2 .069(2) .072(3) .086(3) .0118(19) -.042(2) -.011(2) O2 .112(8) .141(10) .048(6) -.021(7) -.019(6) -.022(6) C301 .127(19) .14(2) .47(5) -.026(16) -.02(3) -.17(3) C302 .15(2) .31(4) .13(2) .12(2) -.032(17) .00(2) S3 .161(5) .100(4) .147(5) .025(4) -.035(4) -.068(4) O3 .28(2) .148(14) .27(2) -.108(14) .168(17) -.152(15) S4 .083(5) .062(4) .072(4) .018(4) -.050(4) -.013(4) S4' .172(10) .099(8) .109(8) -.036(7) -.026(7) -.038(6) O4 .126(8) .078(7) .096(7) .024(6) -.063(7) -.045(6) S5 .196(16) .32(3) .41(3) .062(16) -.137(18) -.27(2) S5' .133(8) .107(8) .176(11) -.010(7) -.104(8) -.012(7) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Pt1 P11 . . 2.279(4) ? Pt1 P12 . . 2.295(2) ? Pt1 C11 . . 2.027(8) ? Pt1 C24 . '2 655' 1.995(13) ? Pt2 C14 . . 2.019(8) ? Pt2 P21 . . 2.282(2) ? Pt2 P22 . . 2.285(4) ? Pt2 C21 . . 1.997(12) ? P11 C111 . . 1.845(11) ? P11 C1111 . . 1.809(11) ? P11 C1121 . . 1.763(13) ? C111 C121 . . 1.48(2) ? C111 H111a . . .983(17) ? C111 H111b . . .962(12) ? C1111 C1112 . . 1.404(18) ? C1111 C1116 . . 1.39(2) ? C1112 C1113 . . 1.387(17) ? C1112 H1112 . . .959(14) ? C1113 C1114 . . 1.34(2) ? C1113 H1113 . . .963(15) ? C1114 C1115 . . 1.35(2) ? C1114 H1114 . . .985(14) ? C1115 C1116 . . 1.431(19) ? C1115 H1115 . . .987(17) ? C1116 H1116 . . .988(15) ? C1121 C1122 . . 1.410(16) ? C1121 C1126 . . 1.36(2) ? C1125 C1126 . . 1.40(3) ? C1125 C1124 . . 1.31(2) ? C1125 H1125 . . 1.00(2) ? C1122 C1123 . . 1.37(2) ? C1122 H1122 . . .992(18) ? C1126 H1126 . . 1.002(14) ? C1124 C1123 . . 1.37(3) ? C1124 H1124 . . .980(18) ? C1123 H1123 . . 1.021(15) ? P12 C121 . . 1.827(16) ? P12 C1211 . . 1.806(11) ? P12 C1221 . . 1.822(10) ? C121 H121a . . .954(10) ? C121 H121b . . .971(12) ? C1211 C1212 . . 1.400(19) ? C1211 C1216 . . 1.396(16) ? C1212 C1213 . . 1.385(17) ? C1212 H1212 . . .967(11) ? C1213 C1214 . . 1.364(17) ? C1213 H1213 . . .971(15) ? C1214 C1215 . . 1.35(2) ? C1214 H1214 . . .964(13) ? C1215 C1216 . . 1.39(2) ? C1215 H1215 . . .987(12) ? C1216 H1216 . . .967(16) ? C1221 C1222 . . 1.351(18) ? C1221 C1226 . . 1.417(14) ? C1222 C1223 . . 1.372(16) ? C1222 H1222 . . .968(9) ? C1223 C1224 . . 1.396(15) ? C1223 H1223 . . .994(15) ? C1224 C1225 . . 1.35(2) ? C1224 H1224 . . .959(11) ? C1225 C1226 . . 1.388(18) ? C1225 H1225 . . .965(12) ? C1226 H1226 . . .980(16) ? C11 C12 . . 1.173(11) ? C12 C13 . . 1.402(11) ? C13 C14 . . 1.215(11) ? P21 C211 . . 1.855(12) ? P21 C2111 . . 1.835(10) ? P21 C2121 . . 1.856(9) ? C211 C221 . . 1.500(12) ? C211 H211a . . .969(10) ? C211 H211b . . .963(9) ? C2111 C2112 . . 1.366(14) ? C2111 C2116 . . 1.389(12) ? C2112 C2113 . . 1.372(16) ? C2112 H2112 . . .971(9) ? C2113 C2114 . . 1.369(13) ? C2113 H2113 . . .967(11) ? C2114 C2115 . . 1.372(15) ? C2114 H2114 . . .969(11) ? C2115 C2116 . . 1.384(15) ? C2115 H2115 . . .961(9) ? C2116 H2116 . . .972(10) ? C2121 C2122 . . 1.378(18) ? C2121 C2126 . . 1.370(15) ? C2122 C2123 . . 1.403(13) ? C2122 H2122 . . .964(10) ? C2123 C2124 . . 1.359(18) ? C2123 H2123 . . .971(15) ? C2124 C2125 . . 1.38(2) ? C2124 H2124 . . .941(10) ? C2125 C2126 . . 1.428(15) ? C2125 H2125 . . .972(12) ? C2126 H2126 . . .964(13) ? P22 C221 . . 1.833(10) ? P22 C2211 . . 1.807(14) ? P22 C2221 . . 1.801(9) ? C221 H221a . . .962(11) ? C221 H221b . . .963(13) ? C2211 C2212 . . 1.23(3) ? C2211 C2216 . . 1.46(3) ? C2211 C2212' . . 1.55(3) ? C2211 C2216' . . 1.27(4) ? C2212 C2213 . . 1.41(5) ? C2212 C2212' . . 1.17(3) ? C2212 C2213' . . 1.93(4) ? C2212 C2216' . . 1.72(5) ? C2212 H2212 . . .93(3) ? C2213 C2214 . . 1.34(5) ? C2213 C2212' . . 1.90(5) ? C2213 C2213' . . 1.42(4) ? C2213 C2214' . . 1.38(5) ? C2213 C2215' . . 1.67(5) ? C2213 H2213 . . 1.00(3) ? C2214 C2215 . . 1.40(4) ? C2214 C2213' . . 1.82(5) ? C2214 C2214' . . .80(4) ? C2214 C2215' . . .81(4) ? C2214 C2216' . . 1.95(4) ? C2214 H2214 . . .98(3) ? C2214 H2215' . . 1.38(2) ? C2215 C2216 . . 1.36(4) ? C2215 C2214' . . 1.87(5) ? C2215 C2215' . . 1.00(4) ? C2215 C2216' . . 1.67(5) ? C2215 H2215 . . .91(4) ? C2216 C2215' . . 1.72(4) ? C2216 C2216' . . 1.13(3) ? C2216 H2216 . . .98(3) ? C2212' C2213' . . 1.43(5) ? C2212' H2212 . . 1.46(2) ? C2212' H2212' . . 1.05(3) ? C2213' C2214' . . 1.26(6) ? C2213' H2213' . . .90(3) ? C2214' C2215' . . 1.55(4) ? C2214' H2214 . . 1.12(3) ? C2214' H2214' . . .98(3) ? C2215' C2216' . . 1.29(5) ? C2215' H2215' . . 1.03(4) ? C2216' H2216' . . .98(3) ? C2221 C2222 . . 1.384(17) ? C2221 C2226 . . 1.345(18) ? C2222 C2223 . . 1.379(16) ? C2222 H2222 . . .997(14) ? C2223 C2224 . . 1.35(2) ? C2223 H2223 . . .979(15) ? C2224 C2225 . . 1.37(2) ? C2224 H2224 . . .982(12) ? C2225 C2226 . . 1.425(16) ? C2225 H2225 . . .965(15) ? C2226 H2226 . . .980(12) ? C21 C22 . . 1.242(18) ? C22 C23 . . 1.377(18) ? C23 C24 . . 1.208(18) ? C101 S1 . . 1.742(17) ? C101 H101a . . .98(2) ? C101 H101b . . 1.00(2) ? C101 H101c . . .925(18) ? C102 S1 . . 1.76(2) ? C102 H102a . . .97(2) ? C102 H102b . . .921(19) ? C102 H102c . . .96(2) ? S1 O1 . . 1.407(13) ? C201 S2 . . 1.760(18) ? C201 H201a . . .925(17) ? C201 H201b . . .96(2) ? C201 H201c . . 1.019(18) ? C202 S2 . . 1.731(17) ? C202 H202a . . .95(2) ? C202 H202b . . .92(2) ? C202 H202c . . 1.04(2) ? S2 O2 . . 1.482(11) ? C301 S3 . . 1.78(2) ? C301 H301a . . .93(3) ? C301 H301b . . .89(4) ? C301 H301c . . 1.06(4) ? C302 S3 . . 1.71(3) ? C302 H302a . . .99(3) ? C302 H302b . . 1.00(3) ? C302 H302c . . .91(2) ? S3 O3 . . 1.52(2) ? C401 S4 . . 1.97(4) ? C401 C401' . . 1.34(4) ? C401 S4' . . 1.76(4) ? C401 H401a . . .96(3) ? C401 H401b . . .96(3) ? C401 H401c . . 1.01(4) ? C401 H401'b . . .89(3) ? C402 S4 . . 1.26(7) ? C402 C402' . . 1.48(7) ? C402 S4' . . 2.02(7) ? C402 H402a . . 1.13(5) ? C402 H402b . . .87(7) ? C402 H402c . . 1.01(6) ? C402 H402'a . . 1.31(6) ? S4 C401' . . 2.00(3) ? S4 C402' . . 1.78(3) ? S4 S4' . . .958(15) ? S4 O4 . . 1.609(16) ? C401' S4' . . 1.77(4) ? C401' H401b . . .91(4) ? C401' H401'a . . .93(3) ? C401' H401'b . . 1.04(4) ? C401' H401'c . . .89(4) ? C402' S4' . . 1.95(4) ? C402' H402a . . .89(5) ? C402' H402'a . . .95(4) ? C402' H402'b . . .95(4) ? C402' H402'c . . .99(5) ? S4' O4 . . 1.339(18) ? C501 S5 . . 1.82(4) ? C501 C501' . . 1.00(5) ? C501 S5' . . 1.76(3) ? C501 H501a . . .95(4) ? C501 H501b . . .96(2) ? C501 H501c . . 1.00(3) ? C501 H501'c . . .71(3) ? C502 S5 . . 1.74(3) ? C502 C502' . . 1.53(7) ? C502 S5' . . 1.50(3) ? C502 H502a . . .94(3) ? C502 H502b . . .95(3) ? C502 H502c . . .91(3) ? S5 O5 . . 1.51(4) ? S5 C501' . . 1.53(4) ? S5 S5' . . 1.15(3) ? S5 O5' . . 1.57(5) ? S5 H501'a . . 1.61(2) ? O5 S5' . . 2.10(3) ? O5 O5' . . 1.14(5) ? C501' S5' . . 1.78(3) ? C501' H501c . . .94(3) ? C501' H501'a . . .99(4) ? C501' H501'b . . .97(3) ? C501' H501'c . . .96(3) ? C502' S5' . . 2.19(5) ? C502' H502a . . .82(5) ? C502' H502'a . . 1.18(7) ? C502' H502'b . . .80(7) ? C502' H502'c . . .87(6) ? S5' O5' . . 1.44(4) ? S5' H501a . . 1.782(11) ? S5' H502a . . 1.431(9) ? H401b H401'b . . .21601(2) ? H402a H402'c . . .54710(6) ? H402c H402'a . . .82508(13) ? H501b H501'c . . .85694(12) ? H501c H501'b . . .92285(11) ? H501c H501'c . . .83343(12) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published P11 Pt1 P12 . . . 84.95(11) ? P11 Pt1 C11 . . . 93.2(3) ? P11 Pt1 C24 . . '2 655' 178.2(3) ? P12 Pt1 C11 . . . 178.0(3) ? P12 Pt1 C24 . . '2 655' 93.9(3) ? C11 Pt1 C24 . . '2 655' 87.9(4) ? C14 Pt2 P21 . . . 177.3(3) ? C14 Pt2 P22 . . . 92.1(3) ? C14 Pt2 C21 . . . 90.6(4) ? P21 Pt2 P22 . . . 85.21(10) ? P21 Pt2 C21 . . . 92.0(2) ? P22 Pt2 C21 . . . 174.5(3) ? Pt1 P11 C111 . . . 107.4(6) ? Pt1 P11 C1111 . . . 118.1(4) ? Pt1 P11 C1121 . . . 115.2(5) ? C111 P11 C1111 . . . 101.7(5) ? C111 P11 C1121 . . . 107.2(6) ? C1111 P11 C1121 . . . 105.9(6) ? P11 C111 C121 . . . 109.6(9) ? P11 C111 H111a . . . 110.6(11) ? P11 C111 H111b . . . 111.9(10) ? C121 C111 H111a . . . 109.3(12) ? C121 C111 H111b . . . 109.5(13) ? H111a C111 H111b . . . 105.8(13) ? P11 C1111 C1112 . . . 118.2(10) ? P11 C1111 C1116 . . . 123.0(10) ? C1112 C1111 C1116 . . . 118.6(11) ? C1111 C1112 C1113 . . . 121.7(13) ? C1111 C1112 H1112 . . . 118.5(11) ? C1113 C1112 H1112 . . . 119.8(14) ? C1112 C1113 C1114 . . . 119.1(14) ? C1112 C1113 H1113 . . . 121.4(15) ? C1114 C1113 H1113 . . . 119.4(13) ? C1113 C1114 C1115 . . . 121.6(14) ? C1113 C1114 H1114 . . . 120.9(16) ? C1115 C1114 H1114 . . . 117.4(17) ? C1114 C1115 C1116 . . . 121.2(15) ? C1114 C1115 H1115 . . . 120.6(14) ? C1116 C1115 H1115 . . . 118.2(16) ? C1111 C1116 C1115 . . . 117.6(14) ? C1111 C1116 H1116 . . . 121.2(12) ? C1115 C1116 H1116 . . . 121.1(15) ? P11 C1121 C1122 . . . 119.0(11) ? P11 C1121 C1126 . . . 126.2(9) ? C1122 C1121 C1126 . . . 114.6(13) ? C1126 C1125 C1124 . . . 119.6(19) ? C1126 C1125 H1125 . . . 114.8(14) ? C1124 C1125 H1125 . . . 126(2) ? C1121 C1122 C1123 . . . 121.3(16) ? C1121 C1122 H1122 . . . 117.8(14) ? C1123 C1122 H1122 . . . 120.8(13) ? C1121 C1126 C1125 . . . 123.5(13) ? C1121 C1126 H1126 . . . 118.5(17) ? C1125 C1126 H1126 . . . 118.0(18) ? C1125 C1124 C1123 . . . 120.0(17) ? C1125 C1124 H1124 . . . 116(2) ? C1123 C1124 H1124 . . . 123.8(14) ? C1122 C1123 C1124 . . . 120.8(14) ? C1122 C1123 H1123 . . . 122(2) ? C1124 C1123 H1123 . . . 117.3(18) ? Pt1 P12 C121 . . . 106.3(4) ? Pt1 P12 C1211 . . . 120.9(3) ? Pt1 P12 C1221 . . . 112.0(3) ? C121 P12 C1211 . . . 106.4(6) ? C121 P12 C1221 . . . 106.5(5) ? C1211 P12 C1221 . . . 103.8(5) ? C111 C121 P12 . . . 108.7(9) ? C111 C121 H121a . . . 112.3(12) ? C111 C121 H121b . . . 109.7(12) ? P12 C121 H121a . . . 109.8(11) ? P12 C121 H121b . . . 109.0(10) ? H121a C121 H121b . . . 107.4(12) ? P12 C1211 C1212 . . . 119.5(8) ? P12 C1211 C1216 . . . 123.6(11) ? C1212 C1211 C1216 . . . 116.9(11) ? C1211 C1212 C1213 . . . 120.3(11) ? C1211 C1212 H1212 . . . 120.4(12) ? C1213 C1212 H1212 . . . 119.4(13) ? C1212 C1213 C1214 . . . 121.6(13) ? C1212 C1213 H1213 . . . 119.9(12) ? C1214 C1213 H1213 . . . 118.5(12) ? C1213 C1214 C1215 . . . 118.9(12) ? C1213 C1214 H1214 . . . 120.0(15) ? C1215 C1214 H1214 . . . 121.0(13) ? C1214 C1215 C1216 . . . 121.6(12) ? C1214 C1215 H1215 . . . 118.3(14) ? C1216 C1215 H1215 . . . 120.0(15) ? C1211 C1216 C1215 . . . 120.7(14) ? C1211 C1216 H1216 . . . 118.9(13) ? C1215 C1216 H1216 . . . 120.4(13) ? P12 C1221 C1222 . . . 119.7(7) ? P12 C1221 C1226 . . . 121.4(10) ? C1222 C1221 C1226 . . . 118.8(10) ? C1221 C1222 C1223 . . . 121.3(9) ? C1221 C1222 H1222 . . . 120.1(10) ? C1223 C1222 H1222 . . . 118.6(12) ? C1222 C1223 C1224 . . . 120.8(13) ? C1222 C1223 H1223 . . . 121.1(10) ? C1224 C1223 H1223 . . . 118.0(11) ? C1223 C1224 C1225 . . . 118.3(11) ? C1223 C1224 H1224 . . . 124.2(15) ? C1225 C1224 H1224 . . . 117.4(11) ? C1224 C1225 C1226 . . . 121.8(11) ? C1224 C1225 H1225 . . . 121.4(13) ? C1226 C1225 H1225 . . . 116.8(16) ? C1221 C1226 C1225 . . . 118.9(14) ? C1221 C1226 H1226 . . . 119.6(11) ? C1225 C1226 H1226 . . . 121.5(11) ? Pt1 C11 C12 . . . 175.8(11) ? C11 C12 C13 . . . 178.6(14) ? C12 C13 C14 . . . 177.6(12) ? Pt2 C14 C13 . . . 177.5(11) ? Pt2 P21 C211 . . . 107.4(3) ? Pt2 P21 C2111 . . . 113.8(3) ? Pt2 P21 C2121 . . . 119.7(3) ? C211 P21 C2111 . . . 103.4(5) ? C211 P21 C2121 . . . 106.7(5) ? C2111 P21 C2121 . . . 104.5(4) ? P21 C211 C221 . . . 107.3(7) ? P21 C211 H211a . . . 109.3(8) ? P21 C211 H211b . . . 109.5(9) ? C221 C211 H211a . . . 111.3(10) ? C221 C211 H211b . . . 112.5(9) ? H211a C211 H211b . . . 106.9(8) ? P21 C2111 C2112 . . . 119.6(7) ? P21 C2111 C2116 . . . 120.6(8) ? C2112 C2111 C2116 . . . 119.8(9) ? C2111 C2112 C2113 . . . 119.6(8) ? C2111 C2112 H2112 . . . 119.4(10) ? C2113 C2112 H2112 . . . 121.0(10) ? C2112 C2113 C2114 . . . 121.4(10) ? C2112 C2113 H2113 . . . 119.1(9) ? C2114 C2113 H2113 . . . 119.5(11) ? C2113 C2114 C2115 . . . 119.4(10) ? C2113 C2114 H2114 . . . 120.1(10) ? C2115 C2114 H2114 . . . 120.5(9) ? C2114 C2115 C2116 . . . 120.0(8) ? C2114 C2115 H2115 . . . 119.3(10) ? C2116 C2115 H2115 . . . 120.7(10) ? C2111 C2116 C2115 . . . 119.8(9) ? C2111 C2116 H2116 . . . 119.8(10) ? C2115 C2116 H2116 . . . 120.4(9) ? P21 C2121 C2122 . . . 116.8(7) ? P21 C2121 C2126 . . . 121.2(9) ? C2122 C2121 C2126 . . . 122.0(9) ? C2121 C2122 C2123 . . . 119.3(10) ? C2121 C2122 H2122 . . . 120.0(9) ? C2123 C2122 H2122 . . . 120.7(13) ? C2122 C2123 C2124 . . . 121.1(13) ? C2122 C2123 H2123 . . . 118.3(12) ? C2124 C2123 H2123 . . . 120.6(10) ? C2123 C2124 C2125 . . . 118.7(10) ? C2123 C2124 H2124 . . . 121.6(14) ? C2125 C2124 H2124 . . . 119.8(13) ? C2124 C2125 C2126 . . . 122.0(11) ? C2124 C2125 H2125 . . . 120.5(11) ? C2126 C2125 H2125 . . . 117.5(14) ? C2121 C2126 C2125 . . . 116.9(12) ? C2121 C2126 H2126 . . . 122.1(9) ? C2125 C2126 H2126 . . . 121.0(11) ? Pt2 P22 C221 . . . 106.3(4) ? Pt2 P22 C2211 . . . 117.8(5) ? Pt2 P22 C2221 . . . 116.4(5) ? C221 P22 C2211 . . . 103.7(5) ? C221 P22 C2221 . . . 107.5(5) ? C2211 P22 C2221 . . . 104.1(6) ? C211 C221 P22 . . . 108.8(7) ? C211 C221 H221a . . . 110.1(10) ? C211 C221 H221b . . . 110.6(9) ? P22 C221 H221a . . . 110.0(7) ? P22 C221 H221b . . . 110.0(8) ? H221a C221 H221b . . . 107.4(10) ? P22 C2211 C2212 . . . 120.5(17) ? P22 C2211 C2216 . . . 117.0(12) ? P22 C2211 C2212' . . . 115.0(16) ? P22 C2211 C2216' . . . 130.1(16) ? C2212 C2211 C2216 . . . 122(2) ? C2212 C2211 C2212' . . . 48.0(15) ? C2212 C2211 C2216' . . . 87(2) ? C2216 C2211 C2212' . . . 111.7(17) ? C2216 C2211 C2216' . . . 48.2(17) ? C2212' C2211 C2216' . . . 114(2) ? C2211 C2212 C2213 . . . 121(3) ? C2211 C2212 C2212' . . . 80.5(19) ? C2211 C2212 C2213' . . . 104.4(18) ? C2211 C2212 C2216' . . . 47.4(17) ? C2211 C2212 H2212 . . . 121(3) ? C2213 C2212 C2212' . . . 95(3) ? C2213 C2212 C2213' . . . 47.2(18) ? C2213 C2212 C2216' . . . 81(3) ? C2213 C2212 H2212 . . . 117(3) ? C2212' C2212 C2213' . . . 48(2) ? C2212' C2212 C2216' . . . 109(2) ? C2212' C2212 H2212 . . . 87(3) ? C2213' C2212 C2216' . . . 96(2) ? C2213' C2212 H2212 . . . 108(2) ? C2216' C2212 H2212 . . . 156(3) ? C2212 C2213 C2214 . . . 117(3) ? C2212 C2213 C2212' . . . 37.7(14) ? C2212 C2213 C2213' . . . 86(3) ? C2212 C2213 C2214' . . . 124(2) ? C2212 C2213 C2215' . . . 94(2) ? C2212 C2213 H2213 . . . 117(4) ? C2214 C2213 C2212' . . . 106(2) ? C2214 C2213 C2213' . . . 82(3) ? C2214 C2213 C2214' . . . 34(2) ? C2214 C2213 C2215' . . . 28.6(17) ? C2214 C2213 H2213 . . . 124(4) ? C2212' C2213 C2213' . . . 48(2) ? C2212' C2213 C2214' . . . 93(2) ? C2212' C2213 C2215' . . . 98(2) ? C2212' C2213 H2213 . . . 111(3) ? C2213' C2213 C2214' . . . 53(3) ? C2213' C2213 C2215' . . . 97(3) ? C2213' C2213 H2213 . . . 91(3) ? C2214' C2213 C2215' . . . 60(2) ? C2214' C2213 H2213 . . . 103(3) ? C2215' C2213 H2213 . . . 148(4) ? C2213 C2214 C2215 . . . 126(3) ? C2213 C2214 C2213' . . . 50.7(18) ? C2213 C2214 C2214' . . . 76(3) ? C2213 C2214 C2215' . . . 99(4) ? C2213 C2214 C2216' . . . 74(2) ? C2213 C2214 H2214 . . . 117(2) ? C2213 C2214 H2215' . . . 119.7(18) ? C2215 C2214 C2213' . . . 106(2) ? C2215 C2214 C2214' . . . 114(3) ? C2215 C2214 C2215' . . . 45(3) ? C2215 C2214 C2216' . . . 56.9(18) ? C2215 C2214 H2214 . . . 117(3) ? C2215 C2214 H2215' . . . 70(2) ? C2213' C2214 C2214' . . . 36(3) ? C2213' C2214 C2215' . . . 119(4) ? C2213' C2214 C2216' . . . 93(2) ? C2213' C2214 H2214 . . . 111(2) ? C2213' C2214 H2215' . . . 165(2) ? C2214' C2214 C2215' . . . 149(4) ? C2214' C2214 C2216' . . . 127(3) ? C2214' C2214 H2214 . . . 77(3) ? C2214' C2214 H2215' . . . 159(4) ? C2215' C2214 C2216' . . . 28(3) ? C2215' C2214 H2214 . . . 130(4) ? C2215' C2214 H2215' . . . 48(3) ? C2216' C2214 H2214 . . . 156(2) ? C2216' C2214 H2215' . . . 72.9(14) ? H2214 C2214 H2215' . . . 83.0(18) ? C2214 C2215 C2216 . . . 113(3) ? C2214 C2215 C2214' . . . 22.9(13) ? C2214 C2215 C2215' . . . 34(2) ? C2214 C2215 C2216' . . . 78(2) ? C2214 C2215 H2215 . . . 119(3) ? C2216 C2215 C2214' . . . 113(3) ? C2216 C2215 C2215' . . . 92(3) ? C2216 C2215 C2216' . . . 42.3(16) ? C2216 C2215 H2215 . . . 127(3) ? C2214' C2215 C2215' . . . 56(2) ? C2214' C2215 C2216' . . . 90(2) ? C2214' C2215 H2215 . . . 115(3) ? C2215' C2215 C2216' . . . 51(3) ? C2215' C2215 H2215 . . . 132(5) ? C2216' C2215 H2215 . . . 151(4) ? C2211 C2216 C2215 . . . 120(2) ? C2211 C2216 C2215' . . . 90.5(18) ? C2211 C2216 C2216' . . . 57(2) ? C2211 C2216 H2216 . . . 121(3) ? C2215 C2216 C2215' . . . 35.5(17) ? C2215 C2216 C2216' . . . 84(3) ? C2215 C2216 H2216 . . . 118(3) ? C2215' C2216 C2216' . . . 49(2) ? C2215' C2216 H2216 . . . 142(3) ? C2216' C2216 H2216 . . . 131(3) ? C2211 C2212' C2212 . . . 51.5(16) ? C2211 C2212' C2213 . . . 82.7(16) ? C2211 C2212' C2213' . . . 116(3) ? C2211 C2212' H2212 . . . 78.0(11) ? C2211 C2212' H2212' . . . 117(2) ? C2212 C2212' C2213 . . . 47(2) ? C2212 C2212' C2213' . . . 95(3) ? C2212 C2212' H2212 . . . 39.7(17) ? C2212 C2212' H2212' . . . 116(3) ? C2213 C2212' C2213' . . . 48.0(18) ? C2213 C2212' H2212 . . . 72.1(16) ? C2213 C2212' H2212' . . . 140(2) ? C2213' C2212' H2212 . . . 112(2) ? C2213' C2212' H2212' . . . 127(3) ? H2212 C2212' H2212' . . . 78.0(18) ? C2212 C2213' C2213 . . . 47(2) ? C2212 C2213' C2214 . . . 77.5(16) ? C2212 C2213' C2212' . . . 37.0(14) ? C2212 C2213' C2214' . . . 99(2) ? C2212 C2213' H2213' . . . 138(4) ? C2213 C2213' C2214 . . . 47(2) ? C2213 C2213' C2212' . . . 84(3) ? C2213 C2213' C2214' . . . 62(3) ? C2213 C2213' H2213' . . . 136(4) ? C2214 C2213' C2212' . . . 106(2) ? C2214 C2213' C2214' . . . 21.6(15) ? C2214 C2213' H2213' . . . 140(4) ? C2212' C2213' C2214' . . . 127(3) ? C2212' C2213' H2213' . . . 114(4) ? C2214' C2213' H2213' . . . 118(4) ? C2213 C2214' C2214 . . . 70(3) ? C2213 C2214' C2215 . . . 96(2) ? C2213 C2214' C2213' . . . 65(2) ? C2213 C2214' C2215' . . . 69(2) ? C2213 C2214' H2214 . . . 105(2) ? C2213 C2214' H2214' . . . 135(2) ? C2214 C2214' C2215 . . . 43(2) ? C2214 C2214' C2213' . . . 123(4) ? C2214 C2214' C2215' . . . 16(2) ? C2214 C2214' H2214 . . . 59(3) ? C2214 C2214' H2214' . . . 115(4) ? C2215 C2214' C2213' . . . 109(3) ? C2215 C2214' C2215' . . . 32.4(15) ? C2215 C2214' H2214 . . . 82(2) ? C2215 C2214' H2214' . . . 119(3) ? C2213' C2214' C2215' . . . 111(3) ? C2213' C2214' H2214 . . . 165(3) ? C2213' C2214' H2214' . . . 122(3) ? C2215' C2214' H2214 . . . 73(2) ? C2215' C2214' H2214' . . . 127(3) ? H2214 C2214' H2214' . . . 56.7(16) ? C2213 C2215' C2214 . . . 53(3) ? C2213 C2215' C2215 . . . 130(4) ? C2213 C2215' C2216 . . . 107(3) ? C2213 C2215' C2214' . . . 50.9(18) ? C2213 C2215' C2216' . . . 87(3) ? C2213 C2215' H2215' . . . 120(3) ? C2214 C2215' C2215 . . . 101(4) ? C2214 C2215' C2216 . . . 128(3) ? C2214 C2215' C2214' . . . 15(2) ? C2214 C2215' C2216' . . . 136(5) ? C2214 C2215' H2215' . . . 97(4) ? C2215 C2215' C2216 . . . 52(3) ? C2215 C2215' C2214' . . . 92(3) ? C2215 C2215' C2216' . . . 92(3) ? C2215 C2215' H2215' . . . 103(4) ? C2216 C2215' C2214' . . . 112(2) ? C2216 C2215' C2216' . . . 41.0(17) ? C2216 C2215' H2215' . . . 130(3) ? C2214' C2215' C2216' . . . 124(3) ? C2214' C2215' H2215' . . . 111(3) ? C2216' C2215' H2215' . . . 122(3) ? C2211 C2216' C2212 . . . 45.5(16) ? C2211 C2216' C2214 . . . 110(2) ? C2211 C2216' C2215 . . . 112(2) ? C2211 C2216' C2216 . . . 75(2) ? C2211 C2216' C2215' . . . 125(3) ? C2211 C2216' H2216' . . . 118(3) ? C2212 C2216' C2214 . . . 79.2(17) ? C2212 C2216' C2215 . . . 112(2) ? C2212 C2216' C2216 . . . 110(3) ? C2212 C2216' C2215' . . . 96(2) ? C2212 C2216' H2216' . . . 138(3) ? C2214 C2216' C2215 . . . 44.7(15) ? C2214 C2216' C2216 . . . 93(2) ? C2214 C2216' C2215' . . . 16.8(18) ? C2214 C2216' H2216' . . . 133(3) ? C2215 C2216' C2216 . . . 54(2) ? C2215 C2216' C2215' . . . 36.9(19) ? C2215 C2216' H2216' . . . 110(3) ? C2216 C2216' C2215' . . . 90(3) ? C2216 C2216' H2216' . . . 97(3) ? C2215' C2216' H2216' . . . 117(4) ? P22 C2221 C2222 . . . 118.0(9) ? P22 C2221 C2226 . . . 123.2(8) ? C2222 C2221 C2226 . . . 118.6(9) ? C2221 C2222 C2223 . . . 121.4(13) ? C2221 C2222 H2222 . . . 119.0(10) ? C2223 C2222 H2222 . . . 119.6(13) ? C2222 C2223 C2224 . . . 118.8(13) ? C2222 C2223 H2223 . . . 121.1(15) ? C2224 C2223 H2223 . . . 120.2(12) ? C2223 C2224 C2225 . . . 122.5(11) ? C2223 C2224 H2224 . . . 118.1(14) ? C2225 C2224 H2224 . . . 119.3(15) ? C2224 C2225 C2226 . . . 116.9(13) ? C2224 C2225 H2225 . . . 121.9(12) ? C2226 C2225 H2225 . . . 121.2(13) ? C2221 C2226 C2225 . . . 121.7(11) ? C2221 C2226 H2226 . . . 119.2(10) ? C2225 C2226 H2226 . . . 119.0(13) ? Pt2 C21 C22 . . . 175.9(8) ? C21 C22 C23 . . . 177.5(9) ? C22 C23 C24 . . . 177.1(11) ? C23 C24 Pt1 . . '2 655' 177.3(8) ? S1 C101 H101a . . . 111.7(11) ? S1 C101 H101b . . . 110.5(13) ? S1 C101 H101c . . . 114.7(18) ? H101a C101 H101b . . . 103(2) ? H101a C101 H101c . . . 109.3(17) ? H101b C101 H101c . . . 106.9(15) ? S1 C102 H102a . . . 108.5(12) ? S1 C102 H102b . . . 110.9(17) ? S1 C102 H102c . . . 109(2) ? H102a C102 H102b . . . 110(3) ? H102a C102 H102c . . . 107(2) ? H102b C102 H102c . . . 110.9(15) ? C101 S1 C102 . . . 95.9(10) ? C101 S1 O1 . . . 108.9(8) ? C102 S1 O1 . . . 109.3(10) ? S2 C201 H201a . . . 114.9(13) ? S2 C201 H201b . . . 112.5(17) ? S2 C201 H201c . . . 109.4(10) ? H201a C201 H201b . . . 110.4(14) ? H201a C201 H201c . . . 106(2) ? H201b C201 H201c . . . 102.9(14) ? S2 C202 H202a . . . 113.2(14) ? S2 C202 H202b . . . 115(2) ? S2 C202 H202c . . . 108.4(11) ? H202a C202 H202b . . . 111.8(15) ? H202a C202 H202c . . . 103(2) ? H202b C202 H202c . . . 104.4(16) ? C201 S2 C202 . . . 98.0(8) ? C201 S2 O2 . . . 107.0(8) ? C202 S2 O2 . . . 108.9(10) ? S3 C301 H301a . . . 112(2) ? S3 C301 H301b . . . 115(3) ? S3 C301 H301c . . . 105.3(18) ? H301a C301 H301b . . . 116(3) ? H301a C301 H301c . . . 102(4) ? H301b C301 H301c . . . 105(2) ? S3 C302 H302a . . . 111(2) ? S3 C302 H302b . . . 110(2) ? S3 C302 H302c . . . 115.1(18) ? H302a C302 H302b . . . 103(2) ? H302a C302 H302c . . . 109(3) ? H302b C302 H302c . . . 109(3) ? C301 S3 C302 . . . 93.2(13) ? C301 S3 O3 . . . 100.7(15) ? C302 S3 O3 . . . 102.5(14) ? S4 C401 C401' . . . 72(2) ? S4 C401 S4' . . . 29.0(8) ? S4 C401 H401a . . . 115(3) ? S4 C401 H401b . . . 114(3) ? S4 C401 H401c . . . 112(2) ? S4 C401 H401'b . . . 122(3) ? C401' C401 S4' . . . 68(2) ? C401' C401 H401a . . . 132(4) ? C401' C401 H401b . . . 43(2) ? C401' C401 H401c . . . 118(3) ? C401' C401 H401'b . . . 51(2) ? S4' C401 H401a . . . 95(3) ? S4' C401 H401b . . . 104(3) ? S4' C401 H401c . . . 140(3) ? S4' C401 H401'b . . . 116(3) ? H401a C401 H401b . . . 108(3) ? H401a C401 H401c . . . 104(3) ? H401a C401 H401'b . . . 110(3) ? H401b C401 H401c . . . 103(3) ? H401b C401 H401'b . . . 12.6(5) ? H401c C401 H401'b . . . 91(3) ? S4 C402 C402' . . . 81(4) ? S4 C402 S4' . . . 21.3(13) ? S4 C402 H402a . . . 106(5) ? S4 C402 H402b . . . 126(5) ? S4 C402 H402c . . . 114(6) ? S4 C402 H402'a . . . 99(5) ? C402' C402 S4' . . . 66(3) ? C402' C402 H402a . . . 37(2) ? C402' C402 H402b . . . 137(6) ? C402' C402 H402c . . . 78(4) ? C402' C402 H402'a . . . 39(2) ? S4' C402 H402a . . . 85(4) ? S4' C402 H402b . . . 128(5) ? S4' C402 H402c . . . 121(6) ? S4' C402 H402'a . . . 94(4) ? H402a C402 H402b . . . 101(6) ? H402a C402 H402c . . . 92(4) ? H402a C402 H402'a . . . 61(2) ? H402b C402 H402c . . . 111(6) ? H402b C402 H402'a . . . 135(6) ? H402c C402 H402'a . . . 39(2) ? C401 S4 C402 . . . 89(3) ? C401 S4 C401' . . . 39.4(13) ? C401 S4 C402' . . . 92.7(16) ? C401 S4 S4' . . . 63.1(15) ? C401 S4 O4 . . . 114.7(13) ? C402 S4 C401' . . . 120(3) ? C402 S4 C402' . . . 55(3) ? C402 S4 S4' . . . 130(2) ? C402 S4 O4 . . . 150(3) ? C401' S4 C402' . . . 129.4(16) ? C401' S4 S4' . . . 62.2(13) ? C401' S4 O4 . . . 89.7(14) ? C402' S4 S4' . . . 84.6(15) ? C402' S4 O4 . . . 103.0(17) ? S4' S4 O4 . . . 56.2(10) ? C401 C401' S4 . . . 69(2) ? C401 C401' S4' . . . 67(2) ? C401 C401' H401b . . . 46(2) ? C401 C401' H401'a . . . 104(4) ? C401 C401' H401'b . . . 41(2) ? C401 C401' H401'c . . . 135(3) ? S4 C401' S4' . . . 28.6(7) ? S4 C401' H401b . . . 115(2) ? S4 C401' H401'a . . . 83(2) ? S4 C401' H401'b . . . 110(2) ? S4 C401' H401'c . . . 133(4) ? S4' C401' H401b . . . 106(2) ? S4' C401' H401'a . . . 112(3) ? S4' C401' H401'b . . . 106(2) ? S4' C401' H401'c . . . 113(4) ? H401b C401' H401'a . . . 113(5) ? H401b C401' H401'b . . . 10.3(6) ? H401b C401' H401'c . . . 98(3) ? H401'a C401' H401'b . . . 104(4) ? H401'a C401' H401'c . . . 115(3) ? H401'b C401' H401'c . . . 107(3) ? C402 C402' S4 . . . 44(3) ? C402 C402' S4' . . . 71(3) ? C402 C402' H402a . . . 50(3) ? C402 C402' H402'a . . . 61(3) ? C402 C402' H402'b . . . 169(5) ? C402 C402' H402'c . . . 83(4) ? S4 C402' S4' . . . 29.3(7) ? S4 C402' H402a . . . 84(2) ? S4 C402' H402'a . . . 85(2) ? S4 C402' H402'b . . . 135(4) ? S4 C402' H402'c . . . 111(3) ? S4' C402' H402a . . . 96(3) ? S4' C402' H402'a . . . 113(2) ? S4' C402' H402'b . . . 112(3) ? S4' C402' H402'c . . . 110(3) ? H402a C402' H402'a . . . 85(4) ? H402a C402' H402'b . . . 138(4) ? H402a C402' H402'c . . . 33.2(17) ? H402'a C402' H402'b . . . 109(4) ? H402'a C402' H402'c . . . 106(4) ? H402'b C402' H402'c . . . 106(3) ? C401 S4' C402 . . . 75(2) ? C401 S4' S4 . . . 87.9(16) ? C401 S4' C401' . . . 44.6(15) ? C401 S4' C402' . . . 94.4(18) ? C401 S4' O4 . . . 154.2(12) ? C402 S4' S4 . . . 28.5(16) ? C402 S4' C401' . . . 97(2) ? C402 S4' C402' . . . 43.9(19) ? C402 S4' O4 . . . 110(2) ? S4 S4' C401' . . . 89.2(15) ? S4 S4' C402' . . . 66.0(13) ? S4 S4' O4 . . . 87.3(11) ? C401' S4' C402' . . . 134(2) ? C401' S4' O4 . . . 110.0(14) ? C402' S4' O4 . . . 106.6(16) ? S4 O4 S4' . . . 36.5(7) ? S5 C501 C501' . . . 57(2) ? S5 C501 S5' . . . 37.4(10) ? S5 C501 H501a . . . 111(2) ? S5 C501 H501b . . . 113(2) ? S5 C501 H501c . . . 113(3) ? S5 C501 H501'c . . . 102(3) ? C501' C501 S5' . . . 75(2) ? C501' C501 H501a . . . 131(3) ? C501' C501 H501b . . . 120(4) ? C501' C501 H501c . . . 56(3) ? C501' C501 H501'c . . . 66(3) ? S5' C501 H501a . . . 75.5(17) ? S5' C501 H501b . . . 137(3) ? S5' C501 H501c . . . 115(2) ? S5' C501 H501'c . . . 136(4) ? H501a C501 H501b . . . 108(4) ? H501a C501 H501c . . . 106(3) ? H501a C501 H501'c . . . 147(4) ? H501b C501 H501c . . . 105(3) ? H501b C501 H501'c . . . 59.4(17) ? H501c C501 H501'c . . . 55(2) ? S5 C502 C502' . . . 132(4) ? S5 C502 S5' . . . 40.6(11) ? S5 C502 H502a . . . 105(2) ? S5 C502 H502b . . . 109(2) ? S5 C502 H502c . . . 105(2) ? C502' C502 S5' . . . 92(3) ? C502' C502 H502a . . . 27(3) ? C502' C502 H502b . . . 93(3) ? C502' C502 H502c . . . 105(3) ? S5' C502 H502a . . . 67.4(19) ? S5' C502 H502b . . . 110(2) ? S5' C502 H502c . . . 133(2) ? H502a C502 H502b . . . 110(3) ? H502a C502 H502c . . . 114(3) ? H502b C502 H502c . . . 112(3) ? C501 S5 C502 . . . 114.3(16) ? C501 S5 O5 . . . 109.0(19) ? C501 S5 C501' . . . 33.5(19) ? C501 S5 S5' . . . 68.8(15) ? C501 S5 O5' . . . 83(2) ? C501 S5 H501'a . . . 65.0(14) ? C502 S5 O5 . . . 118.4(18) ? C502 S5 C501' . . . 100.3(16) ? C502 S5 S5' . . . 58.2(14) ? C502 S5 O5' . . . 102(2) ? C502 S5 H501'a . . . 106.2(16) ? O5 S5 C501' . . . 137.8(18) ? O5 S5 S5' . . . 104(2) ? O5 S5 O5' . . . 44(2) ? O5 S5 H501'a . . . 131.3(16) ? C501' S5 S5' . . . 82.0(18) ? C501' S5 O5' . . . 116(2) ? C501' S5 H501'a . . . 36.8(15) ? S5' S5 O5' . . . 61.7(18) ? S5' S5 H501'a . . . 116.2(15) ? O5' S5 H501'a . . . 143.7(16) ? S5 O5 S5' . . . 32.1(12) ? S5 O5 O5' . . . 71(3) ? S5' O5 O5' . . . 41(2) ? C501 C501' S5 . . . 89(3) ? C501 C501' S5' . . . 73(3) ? C501 C501' H501c . . . 62(3) ? C501 C501' H501'a . . . 136(3) ? C501 C501' H501'b . . . 113(4) ? C501 C501' H501'c . . . 42(2) ? S5 C501' S5' . . . 39.6(12) ? S5 C501' H501c . . . 150(4) ? S5 C501' H501'a . . . 76(2) ? S5 C501' H501'b . . . 140(2) ? S5 C501' H501'c . . . 111(3) ? S5' C501' H501c . . . 117(3) ? S5' C501' H501'a . . . 113(2) ? S5' C501' H501'b . . . 114(2) ? S5' C501' H501'c . . . 113(3) ? H501c C501' H501'a . . . 130(3) ? H501c C501' H501'b . . . 57.7(17) ? H501c C501' H501'c . . . 52.0(16) ? H501'a C501' H501'b . . . 104(3) ? H501'a C501' H501'c . . . 105(2) ? H501'b C501' H501'c . . . 107(3) ? C502 C502' S5' . . . 43.3(17) ? C502 C502' H502a . . . 32(4) ? C502 C502' H502'a . . . 89(5) ? C502 C502' H502'b . . . 101(5) ? C502 C502' H502'c . . . 116(6) ? S5' C502' H502a . . . 18(3) ? S5' C502' H502'a . . . 130(5) ? S5' C502' H502'b . . . 81(4) ? S5' C502' H502'c . . . 113(5) ? H502a C502' H502'a . . . 113(8) ? H502a C502' H502'b . . . 77(5) ? H502a C502' H502'c . . . 127(8) ? H502'a C502' H502'b . . . 101(6) ? H502'a C502' H502'c . . . 99(5) ? H502'b C502' H502'c . . . 138(10) ? C501 S5' C502 . . . 133(2) ? C501 S5' S5 . . . 73.8(15) ? C501 S5' O5 . . . 88.7(12) ? C501 S5' C501' . . . 32.9(17) ? C501 S5' C502' . . . 147(2) ? C501 S5' O5' . . . 88.3(16) ? C501 S5' H501a . . . 31.1(13) ? C501 S5' H502a . . . 153.9(12) ? C502 S5' S5 . . . 81.2(16) ? C502 S5' O5 . . . 100.6(14) ? C502 S5' C501' . . . 99.9(18) ? C502 S5' C502' . . . 44(2) ? C502 S5' O5' . . . 122(2) ? C502 S5' H501a . . . 148.5(13) ? C502 S5' H502a . . . 37.2(12) ? S5 S5' O5 . . . 44.3(15) ? S5 S5' C501' . . . 58.3(15) ? S5 S5' C502' . . . 125(2) ? S5 S5' O5' . . . 74(2) ? S5 S5' H501a . . . 103.7(10) ? S5 S5' H502a . . . 115.7(13) ? O5 S5' C501' . . . 93.5(13) ? O5 S5' C502' . . . 124.4(19) ? O5 S5' O5' . . . 31(2) ? O5 S5' H501a . . . 104.3(8) ? O5 S5' H502a . . . 115.3(9) ? C501' S5' C502' . . . 128(2) ? C501' S5' O5' . . . 108.7(16) ? C501' S5' H501a . . . 59.9(12) ? C501' S5' H502a . . . 129.3(13) ? C502' S5' O5' . . . 122(2) ? C502' S5' H501a . . . 127(2) ? C502' S5' H502a . . . 10(2) ? O5' S5' H501a . . . 88.5(15) ? O5' S5' H502a . . . 117.4(14) ? H501a S5' H502a . . . 137.2(8) ? S5 O5' O5 . . . 65(3) ? S5 O5' S5' . . . 44.6(15) ? O5 O5' S5' . . . 108(4) ? C2212 H2212 C2212' . . . 53.1(18) ? C2214 H2214 C2214' . . . 44(2) ? C2214 H2215' C2215' . . . 36(2) ? C401 H401b C401' . . . 91(3) ? C401 H401b H401'b . . . 63(3) ? C401' H401b H401'b . . . 120(2) ? C402 H402a C402' . . . 93(4) ? C402 H402a H402'c . . . 175(3) ? C402' H402a H402'c . . . 84(2) ? C402 H402c H402'a . . . 90(3) ? C401 H401'b C401' . . . 88(3) ? C401 H401'b H401b . . . 104(3) ? C401' H401'b H401b . . . 49(2) ? C402 H402'a C402' . . . 80(3) ? C402 H402'a H402c . . . 51(2) ? C402' H402'a H402c . . . 131(2) ? C402' H402'c H402a . . . 63(2) ? C501 H501a S5' . . . 73.4(17) ? C501 H501b H501'c . . . 46(2) ? C501 H501c C501' . . . 62(3) ? C501 H501c H501'b . . . 118.7(16) ? C501 H501c H501'c . . . 44.7(17) ? C501' H501c H501'b . . . 62.8(18) ? C501' H501c H501'c . . . 65.2(15) ? H501'b H501c H501'c . . . 123.985(8) ? C502 H502a C502' . . . 121(6) ? C502 H502a S5' . . . 75.3(15) ? C502' H502a S5' . . . 152(5) ? S5 H501'a C501' . . . 68(2) ? C501' H501'b H501c . . . 59.5(19) ? C501 H501'c C501' . . . 72(3) ? C501 H501'c H501b . . . 75(2) ? C501 H501'c H501c . . . 80(2) ? C501' H501'c H501b . . . 139(2) ? C501' H501'c H501c . . . 62.9(18) ? H501b H501'c H501c . . . 133.182(9) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Pt1 C111 3.334(14) . . ? Pt1 C1111 3.514(12) . . ? Pt1 C1112 3.653(12) . . ? Pt1 C1121 3.423(15) . . ? Pt1 C1122 3.885(18) . . ? Pt1 C121 3.310(12) . . ? Pt1 C1211 3.575(9) . . ? Pt1 C1221 3.424(8) . . ? Pt1 C1222 3.624(10) . . ? Pt1 C12 3.198(8) . . ? Pt1 C23 3.203(12) . '2 655' ? Pt1 H1112 3.0564(5) . . ? Pt1 H121b 3.5187(7) . . ? Pt1 H1222 3.1287(6) . . ? Pt1 H2225 3.2759(6) . '2 755' ? Pt1 H101b 3.5312(6) . . ? Pt1 H102c 3.0790(5) . . ? Pt2 C13 3.233(8) . . ? Pt2 C211 3.342(10) . . ? Pt2 C2111 3.456(9) . . ? Pt2 C2112 3.548(10) . . ? Pt2 C2121 3.584(7) . . ? Pt2 C221 3.306(11) . . ? Pt2 C2211 3.513(15) . . ? Pt2 C2212 3.78(3) . . ? Pt2 C2212' 3.60(3) . . ? Pt2 C2221 3.483(12) . . ? Pt2 C22 3.237(13) . . ? Pt2 H1113 3.1978(5) . '2 755' ? Pt2 H2112 2.9504(6) . . ? Pt2 H221a 3.5340(5) . . ? Pt2 H2212 3.3207(7) . . ? Pt2 H2212' 2.9105(5) . . ? P11 C1112 2.765(12) . . ? P11 C1116 2.816(14) . . ? P11 C1122 2.740(14) . . ? P11 C1126 2.79(2) . . ? P11 P12 3.089(5) . . ? P11 C121 2.723(11) . . ? P11 H111a 2.376(3) . . ? P11 H111b 2.377(2) . . ? C111 C1111 2.834(16) . . ? C111 C1121 2.905(15) . . ? C111 P12 2.691(18) . . ? C111 H121a 2.039(13) . . ? C111 H121b 2.022(13) . . ? C1111 C1113 2.438(17) . . ? C1111 C1114 2.777(18) . . ? C1111 C1115 2.411(19) . . ? C1111 C1121 2.852(15) . . ? C1111 H1112 2.044(13) . . ? C1111 H1116 2.078(13) . . ? C1112 C1114 2.35(2) . . ? C1112 C1115 2.72(2) . . ? C1112 C1116 2.40(2) . . ? C1112 H1113 2.060(12) . . ? C1113 C1115 2.35(2) . . ? C1113 C1116 2.80(2) . . ? C1113 H1112 2.040(14) . . ? C1113 H1114 2.028(15) . . ? C1114 C1116 2.43(2) . . ? C1114 H1113 1.996(18) . . ? C1114 H1115 2.041(18) . . ? C1115 H1114 2.006(16) . . ? C1115 H1116 2.117(15) . . ? C1116 H1115 2.087(13) . . ? C1121 C1125 2.43(3) . . ? C1121 C1124 2.80(2) . . ? C1121 C1123 2.421(18) . . ? C1121 H1122 2.068(10) . . ? C1121 H1126 2.040(11) . . ? C1125 C1122 2.73(3) . . ? C1125 C1123 2.32(3) . . ? C1125 H1126 2.068(17) . . ? C1125 H1124 1.953(16) . . ? C1122 C1126 2.33(2) . . ? C1122 C1124 2.38(3) . . ? C1122 H1123 2.094(13) . . ? C1126 C1124 2.34(2) . . ? C1126 C1123 2.69(2) . . ? C1126 H1125 2.03(2) . . ? C1124 H1125 2.064(17) . . ? C1124 H1123 2.049(19) . . ? C1123 H1122 2.06(2) . . ? C1123 H1124 2.08(2) . . ? P12 C1212 2.776(14) . . ? P12 C1216 2.828(13) . . ? P12 C1222 2.754(12) . . ? P12 C1226 2.832(10) . . ? P12 H121a 2.329(3) . . ? P12 H121b 2.331(4) . . ? C121 C1211 2.91(2) . . ? C121 C1221 2.923(19) . . ? C121 H111a 2.026(15) . . ? C121 H111b 2.014(13) . . ? C121 H1216 2.662(13) . . ? C1211 C1213 2.415(19) . . ? C1211 C1214 2.805(17) . . ? C1211 C1215 2.418(16) . . ? C1211 C1221 2.855(14) . . ? C1211 H1212 2.065(12) . . ? C1211 H1216 2.047(11) . . ? C1212 C1214 2.399(16) . . ? C1212 C1215 2.739(17) . . ? C1212 C1216 2.38(2) . . ? C1212 H1213 2.049(13) . . ? C1213 C1215 2.33(2) . . ? C1213 C1216 2.73(2) . . ? C1213 H1212 2.041(12) . . ? C1213 H1214 2.026(11) . . ? C1214 C1216 2.39(2) . . ? C1214 H1213 2.016(14) . . ? C1214 H1215 2.012(14) . . ? C1215 H1214 2.020(16) . . ? C1215 H1216 2.052(16) . . ? C1216 H1215 2.065(13) . . ? C1221 C1223 2.373(18) . . ? C1221 C1224 2.789(15) . . ? C1221 C1225 2.416(13) . . ? C1221 H1222 2.019(12) . . ? C1221 H1226 2.083(11) . . ? C1222 C1224 2.407(13) . . ? C1222 C1225 2.741(15) . . ? C1222 C1226 2.383(18) . . ? C1222 H1223 2.068(12) . . ? C1223 C1225 2.36(2) . . ? C1223 C1226 2.75(2) . . ? C1223 H1222 2.022(10) . . ? C1223 H1224 2.091(10) . . ? C1223 H502b 2.419(15) . '2 655' ? C1224 C1226 2.40(2) . . ? C1224 H1223 2.059(13) . . ? C1224 H1225 2.032(14) . . ? C1225 H1224 1.988(16) . . ? C1225 H1226 2.075(16) . . ? C1226 H1225 2.016(10) . . ? C11 C13 2.574(11) . . ? C11 C24 2.792(15) . '2 655' ? C12 C14 2.617(11) . . ? C14 C21 2.855(14) . . ? P21 C2112 2.775(11) . . ? P21 C2116 2.810(10) . . ? P21 C2122 2.765(11) . . ? P21 C2126 2.821(9) . . ? P21 P22 3.092(4) . . ? P21 C221 2.710(12) . . ? P21 C21 3.085(11) . . ? P21 H211a 2.359(3) . . ? P21 H211b 2.358(3) . . ? C211 C2111 2.895(17) . . ? C211 C2121 2.978(16) . . ? C211 P22 2.717(8) . . ? C211 H2126 2.686(8) . . ? C211 H221a 2.041(8) . . ? C211 H221b 2.048(10) . . ? C2111 C2113 2.366(16) . . ? C2111 C2114 2.759(15) . . ? C2111 C2115 2.399(13) . . ? C2111 C2121 2.919(13) . . ? C2111 H2112 2.028(9) . . ? C2111 H2116 2.054(8) . . ? C2112 C2114 2.390(14) . . ? C2112 C2115 2.756(12) . . ? C2112 C2116 2.383(12) . . ? C2112 H2113 2.027(11) . . ? C2113 C2115 2.366(14) . . ? C2113 C2116 2.735(15) . . ? C2113 H2112 2.049(11) . . ? C2113 H2114 2.036(11) . . ? C2114 C2116 2.386(16) . . ? C2114 H2113 2.028(9) . . ? C2114 H2115 2.024(9) . . ? C2115 H2114 2.042(11) . . ? C2115 H2116 2.055(11) . . ? C2116 H2115 2.048(10) . . ? C2121 C2123 2.400(17) . . ? C2121 C2124 2.781(13) . . ? C2121 C2125 2.384(13) . . ? C2121 H2122 2.038(12) . . ? C2121 H2126 2.052(12) . . ? C2122 C2124 2.405(13) . . ? C2122 C2125 2.748(16) . . ? C2122 C2126 2.404(18) . . ? C2122 H2123 2.049(11) . . ? C2123 C2125 2.36(2) . . ? C2123 C2126 2.79(2) . . ? C2123 H2122 2.068(10) . . ? C2123 H2124 2.018(10) . . ? C2124 C2126 2.459(17) . . ? C2124 H2123 2.033(15) . . ? C2124 H2125 2.056(15) . . ? C2125 H2124 2.024(14) . . ? C2125 H2126 2.095(13) . . ? C2126 H2125 2.066(9) . . ? P22 C2212 2.65(3) . . ? P22 C2216 2.79(3) . . ? P22 C2212' 2.84(3) . . ? P22 C2216' 2.80(4) . . ? P22 C2222 2.740(11) . . ? P22 C2226 2.776(12) . . ? P22 H221a 2.343(3) . . ? P22 H221b 2.344(3) . . ? P22 H2212 2.763(3) . . ? C221 C2211 2.862(16) . . ? C221 C2221 2.932(12) . . ? C221 H211a 2.061(9) . . ? C221 H211b 2.070(8) . . ? C221 H2216 2.598(13) . . ? C2211 C2213 2.30(3) . . ? C2211 C2214 2.66(3) . . ? C2211 C2215 2.45(4) . . ? C2211 C2213' 2.54(4) . . ? C2211 C2214' 2.91(3) . . ? C2211 C2215' 2.27(4) . . ? C2211 C2221 2.845(16) . . ? C2211 H2212 1.894(13) . . ? C2211 H2216 2.142(13) . . ? C2211 H2212' 2.232(14) . . ? C2211 H2216' 1.932(14) . . ? C2212 C2214 2.35(4) . . ? C2212 C2215 2.81(5) . . ? C2212 C2216 2.36(4) . . ? C2212 C2214' 2.46(4) . . ? C2212 C2215' 2.26(5) . . ? C2212 H2213 2.07(3) . . ? C2212 H2212' 1.88(3) . . ? C2212 H2213' 2.67(2) . . ? C2212 H2216' 2.54(3) . . ? C2212 H401'c 2.64(3) . '2 655' ? C2213 C2215 2.44(5) . . ? C2213 C2216 2.73(4) . . ? C2213 C2216' 2.05(4) . . ? C2213 H2212 2.01(4) . . ? C2213 H2214 1.99(5) . . ? C2213 H2213' 2.16(3) . . ? C2213 H2214' 2.19(4) . . ? C2213 H2215' 2.35(4) . . ? C2214 C2216 2.31(3) . . ? C2214 C2212' 2.61(4) . . ? C2214 H2213 2.08(3) . . ? C2214 H2215 2.01(2) . . ? C2214 H2213' 2.57(3) . . ? C2214 H2214' 1.50(2) . . ? C2215 C2212' 2.92(6) . . ? C2215 C2213' 2.58(6) . . ? C2215 C402' 2.83(4) . '1 556' ? C2215 H2214 2.04(3) . . ? C2215 H2216 2.02(3) . . ? C2215 H2214' 2.50(3) . . ? C2215 H2215' 1.59(3) . . ? C2215 H2216' 2.21(3) . . ? C2215 H402'b 2.48(3) . '1 556' ? C2215 H402'c 2.46(3) . '1 556' ? C2216 C2212' 2.49(4) . . ? C2216 C2213' 2.87(4) . . ? C2216 C2214' 2.72(4) . . ? C2216 C402' 2.75(4) . '1 556' ? C2216 H221b 2.58(3) . . ? C2216 H2215 2.05(3) . . ? C2216 H2215' 2.51(3) . . ? C2216 H2216' 1.58(2) . . ? C2216 H402'b 1.99(2) . '1 556' ? C2216 H502c 2.43(3) . '1 655' ? C2212' C2213' 2.49(4) . '2 656' ? C2212' C2214' 2.41(5) . . ? C2212' C2215' 2.69(5) . . ? C2212' C2216' 2.37(4) . . ? C2212' H2213 2.44(3) . . ? C2212' H2213' 1.83(2) . '2 656' ? C2212' H2213' 1.98(3) . . ? C2213' C2213' 2.19(4) . '2 656' ? C2213' C2215' 2.32(5) . . ? C2213' C2216' 2.73(4) . . ? C2213' H2212 2.39(4) . . ? C2213' H2213 1.76(3) . . ? C2213' H2214 2.36(4) . . ? C2213' H2212' 2.54(3) . '2 656' ? C2213' H2212' 2.23(5) . . ? C2213' H2213' 1.73(3) . '2 656' ? C2213' H2214' 1.97(5) . . ? C2214' C2216' 2.51(4) . . ? C2214' H2213 1.88(2) . . ? C2214' H2215 2.40(3) . . ? C2214' H2212' 2.59(2) . '2 656' ? C2214' H2213' 1.87(4) . . ? C2214' H2213' 2.64(3) . '2 656' ? C2214' H2215' 2.14(3) . . ? C2215' H2213 2.57(3) . . ? C2215' H2214 1.62(4) . . ? C2215' H2215 1.75(3) . . ? C2215' H2216 2.57(3) . . ? C2215' H2214' 2.28(3) . . ? C2215' H2216' 1.94(3) . . ? C2216' H2212 2.60(4) . . ? C2216' H2215 2.51(4) . . ? C2216' H2216 1.92(3) . . ? C2216' H2215' 2.03(4) . . ? C2221 C2223 2.410(16) . . ? C2221 C2224 2.752(15) . . ? C2221 C2225 2.420(17) . . ? C2221 H2222 2.061(12) . . ? C2221 H2226 2.014(12) . . ? C2222 C2224 2.352(18) . . ? C2222 C2225 2.76(2) . . ? C2222 C2226 2.35(2) . . ? C2222 H2223 2.062(10) . . ? C2223 C2225 2.39(2) . . ? C2223 C2226 2.746(19) . . ? C2223 H2222 2.063(13) . . ? C2223 H2224 2.013(14) . . ? C2224 C2226 2.381(16) . . ? C2224 H2223 2.031(17) . . ? C2224 H2225 2.052(17) . . ? C2225 H2224 2.039(13) . . ? C2225 H2226 2.084(12) . . ? C2226 H2225 2.094(12) . . ? C21 C23 2.618(17) . . ? C22 C24 2.584(18) . . ? C22 H2122 2.634(9) . . ? C101 C102 2.60(3) . . ? C101 O1 2.57(2) . . ? C102 O1 2.59(2) . . ? S1 H101a 2.291(5) . . ? S1 H101b 2.295(4) . . ? S1 H101c 2.289(4) . . ? S1 H102a 2.262(5) . . ? S1 H102b 2.260(5) . . ? S1 H102c 2.266(4) . . ? O1 H102b 2.629(11) . '2 665' ? C201 C202 2.63(3) . . ? C201 O2 2.61(2) . . ? C202 O2 2.618(17) . . ? S2 H201a 2.308(4) . . ? S2 H201b 2.309(4) . . ? S2 H201c 2.309(5) . . ? S2 H202a 2.279(4) . . ? S2 H202b 2.282(3) . . ? S2 H202c 2.282(4) . . ? O2 C401 2.96(4) . '2 655' ? O2 H401c 1.983(13) . '2 655' ? O2 H402b 2.398(14) . '2 655' ? O2 H501b 2.393(10) . . ? C301 C302 2.54(4) . . ? C301 O3 2.55(4) . . ? C301 H302c 2.65(3) . . ? C302 O3 2.53(3) . . ? C302 C402 2.87(7) . '2 655' ? C302 H301b 2.63(2) . . ? C302 H301c 2.66(3) . . ? C302 H402b 2.37(3) . '2 655' ? C302 H402c 2.57(3) . '2 655' ? S3 H301a 2.294(6) . . ? S3 H301b 2.306(5) . . ? S3 H301c 2.302(7) . . ? S3 H302a 2.258(7) . . ? S3 H302b 2.251(6) . . ? S3 H302c 2.256(7) . . ? O3 H121a 2.372(17) . '2 665' ? O3 H2124 2.334(18) . '2 556' ? O3 H302c 2.662(18) . . ? O3 H502'c 2.50(2) . '2 556' ? C401 C402 2.31(7) . . ? C401 C402' 2.72(5) . . ? C401 H402a 2.38(3) . . ? C401 H402b 2.36(3) . . ? C401 H401'a 1.81(3) . . ? C401 H401'c 2.07(3) . . ? C401 H402'c 2.57(3) . . ? C402 C401' 2.85(6) . . ? C402 O4 2.77(7) . . ? C402 H302a 2.58(6) . '2 655' ? C402 H302c 2.37(6) . '2 655' ? C402 H401c 2.41(6) . . ? C402 H402'b 2.43(6) . . ? C402 H402'c 1.68(5) . . ? S4 H1215 2.766(8) . '1 545' ? S4 H401a 2.526(7) . . ? S4 H401b 2.526(8) . . ? S4 H401c 2.529(9) . . ? S4 H402a 1.909(7) . . ? S4 H402b 1.912(9) . . ? S4 H402c 1.909(8) . . ? S4 H401'a 2.110(7) . . ? S4 H401'b 2.552(8) . . ? S4 H401'c 2.696(7) . . ? S4 H402'a 1.951(7) . . ? S4 H402'b 2.548(6) . . ? S4 H402'c 2.332(6) . . ? C401' O4 2.56(4) . . ? C401' H2212 2.50(4) . '2 655' ? C401' H401a 2.11(3) . . ? C401' H401c 2.03(4) . . ? C402' O4 2.66(4) . . ? C402' H2215 2.55(4) . '1 554' ? C402' H2216 2.35(3) . '1 554' ? C402' H402b 2.20(4) . . ? C402' H402c 1.61(4) . . ? C402' H502'a 2.01(4) . '1 654' ? S4' H2213 2.682(15) . '2 655' ? S4' H401a 2.072(13) . . ? S4' H401b 2.202(13) . . ? S4' H401c 2.617(15) . . ? S4' H402a 2.227(14) . . ? S4' H402b 2.642(15) . . ? S4' H402c 2.682(13) . . ? S4' H401'a 2.287(11) . . ? S4' H401'b 2.287(13) . . ? S4' H401'c 2.278(11) . . ? S4' H402'a 2.471(13) . . ? S4' H402'b 2.467(11) . . ? S4' H402'c 2.473(13) . . ? O4 H1123 2.462(9) . '2 655' ? O4 H1215 2.497(10) . '1 545' ? O4 H211a 2.645(10) . '1 554' ? O4 H2126 2.432(14) . '1 554' ? O4 H2213 2.424(11) . '2 655' ? C501 C502 2.99(4) . . ? C501 O5 2.71(4) . . ? C501 O5' 2.24(5) . . ? C501 H501'a 1.85(4) . . ? C501 H501'b 1.65(3) . . ? C502 O5 2.80(3) . . ? C502 C501' 2.52(3) . . ? C502 O5' 2.57(5) . . ? C502 H1223 2.36(3) . '2 655' ? C502 H221b 2.65(3) . '1 455' ? C502 H2216 2.42(3) . '1 455' ? C502 H501'a 2.68(2) . . ? C502 H502'a 1.91(2) . . ? C502 H502'b 1.86(3) . . ? C502 H502'c 2.07(3) . . ? S5 C502' 2.99(6) . . ? S5 H501a 2.34(2) . . ? S5 H501b 2.361(16) . . ? S5 H501c 2.392(18) . . ? S5 H502a 2.188(19) . . ? S5 H502b 2.247(17) . . ? S5 H502c 2.166(15) . . ? S5 H501'b 2.36(2) . . ? S5 H501'c 2.083(16) . . ? O5 C501' 2.84(4) . . ? O5 H2216' 2.62(3) . '1 455' ? C501' O5' 2.63(5) . . ? C501' H501a 1.78(4) . . ? C501' H501b 1.70(3) . . ? C501' H502b 2.46(2) . . ? C502' H402'a 2.63(6) . '1 456' ? C502' H502b 1.84(7) . . ? C502' H502c 1.97(7) . . ? S5' H501b 2.554(9) . . ? S5' H501c 2.366(11) . . ? S5' H502b 2.027(12) . . ? S5' H502c 2.228(12) . . ? S5' H501'a 2.351(14) . . ? S5' H501'b 2.356(12) . . ? S5' H501'c 2.327(10) . . ? S5' H502'b 2.202(10) . . ? S5' H502'c 2.651(9) . . ? O5' H2215 2.39(4) . '2 656' ? O5' H501a 2.26(4) . . ? O5' H501b 2.56(3) . . ? O5' H502a 2.45(3) . . ? H111a H111b 1.5514(2) . . ? H111a H1126 2.1867(3) . . ? H111a H121a 2.3691(3) . . ? H111a H121b 2.2907(3) . . ? H111b H121a 2.2931(2) . . ? H1112 H1113 2.3653(3) . . ? H1113 H1114 2.3180(2) . . ? H1114 H1115 2.3087(3) . . ? H1125 H1126 2.2897(3) . . ? H1125 H1124 2.3300(2) . . ? H1124 H1123 2.3866(4) . . ? H121a H121b 1.55122(19) . . ? H121a H1226 2.1842(3) . . ? H121b H1216 2.3310(2) . . ? H1212 H1213 2.3432(3) . . ? H1213 H1214 2.3108(4) . . ? H1214 H1215 2.3142(2) . . ? H1215 H1216 2.3700(3) . . ? H1222 H1223 2.3500(3) . . ? H1223 H502b 1.4270(2) . '2 655' ? H1224 H1225 2.2996(4) . . ? H1225 H1226 2.3346(3) . . ? H211a H211b 1.5513(2) . . ? H211a H2126 2.2525(3) . . ? H211a H221b 2.3490(4) . . ? H211b H221a 2.3474(3) . . ? H2112 H2113 2.3435(3) . . ? H2113 H2114 2.3317(3) . . ? H2114 H2115 2.3345(4) . . ? H2115 H2116 2.3665(3) . . ? H2122 H2123 2.3542(3) . . ? H2123 H2124 2.3467(4) . . ? H2124 H2125 2.3451(3) . . ? H2125 H2126 2.3747(3) . . ? H221a H221b 1.5514(2) . . ? H221a H2226 2.2105(2) . . ? H221b H2216 1.8948(3) . . ? H221b H402'b 2.3219(3) . '1 556' ? H221b H502c 1.9771(2) . '1 655' ? H2212 H2213 2.2916(3) . . ? H2212 H2212' 1.61169(16) . . ? H2212 H401b 2.2841(3) . '2 655' ? H2212 H401'c 1.9032(2) . '2 655' ? H2213 H2214 2.3639(3) . . ? H2213 H2213' 2.1303(2) . . ? H2213 H2214' 2.3480(4) . . ? H2214 H2215 2.2873(3) . . ? H2214 H2214' 1.00569(14) . . ? H2214 H2215' 1.5871(2) . . ? H2215 H2216 2.3891(3) . . ? H2215 H2215' 1.8866(2) . . ? H2215 H402'c 1.9016(3) . '1 556' ? H2216 H2216' 1.9062(2) . . ? H2216 H402'b 1.47375(18) . '1 556' ? H2216 H502c 1.5285(2) . '1 655' ? H2212' H2213' 2.1209(4) . '2 656' ? H2212' H2214' 2.2489(2) . '2 656' ? H2212' H401a 2.3482(2) . '2 655' ? H2213' H2213' 1.6803(3) . '2 656' ? H2213' H2214' 2.2073(2) . . ? H2215' H2216' 2.2869(3) . . ? H2215' H301b 2.3756(3) . '1 655' ? H2222 H2223 2.3770(3) . . ? H2223 H2224 2.3105(3) . . ? H2224 H2225 2.3634(3) . . ? H2225 H201a 2.3668(3) . '1 655' ? H101a H101b 1.5516(2) . . ? H101a H101c 1.55152(18) . . ? H101b H101c 1.5513(3) . . ? H102a H102b 1.55138(19) . . ? H102a H102c 1.5512(2) . . ? H102b H102c 1.5515(3) . . ? H201a H201b 1.5515(2) . . ? H201a H201c 1.55127(16) . . ? H201b H201c 1.5514(2) . . ? H202a H202b 1.5514(2) . . ? H202a H202c 1.5515(2) . . ? H202b H202c 1.5514(2) . . ? H301a H301b 1.55111(16) . . ? H301a H301c 1.55123(15) . . ? H301b H301c 1.5513(3) . . ? H302a H302b 1.5513(2) . . ? H302a H302c 1.55137(16) . . ? H302a H402b 2.1605(2) . '2 655' ? H302a H402c 2.2945(3) . '2 655' ? H302b H302c 1.5514(3) . . ? H302c H402b 2.0010(3) . '2 655' ? H302c H402c 2.0538(2) . '2 655' ? H401a H401b 1.55135(16) . . ? H401a H401c 1.5513(2) . . ? H401a H401'b 1.51242(17) . . ? H401b H401c 1.5514(2) . . ? H401b H401'a 1.5374(2) . . ? H401b H401'c 1.35955(17) . . ? H401c H402b 2.0821(3) . . ? H401c H401'a 2.0987(3) . . ? H401c H401'b 1.3575(2) . . ? H402a H402b 1.5513(3) . . ? H402a H402c 1.5513(3) . . ? H402a H402'a 1.2482(2) . . ? H402a H402'b 1.7245(3) . . ? H402a H502'a 2.2707(2) . '1 654' ? H402b H402c 1.55131(18) . . ? H402b H402'a 2.0200(3) . . ? H402b H402'c 2.0417(3) . . ? H402c H402'b 2.3608(3) . . ? H402c H402'c 2.0081(3) . . ? H402c H502'a 2.1160(3) . '1 654' ? H401'a H401'b 1.5513(2) . . ? H401'a H401'c 1.54053(16) . . ? H401'b H401'c 1.55128(19) . . ? H402'a H402'b 1.5513(2) . . ? H402'a H402'c 1.5513(3) . . ? H402'a H502'a 1.5921(2) . '1 654' ? H402'b H402'c 1.5513(2) . . ? H402'b H502c 2.2871(3) . '1 654' ? H402'b H502'a 1.8850(2) . '1 654' ? H402'c H502'a 2.2164(2) . '1 654' ? H501a H501b 1.5516(2) . . ? H501a H501c 1.5516(2) . . ? H501a H501'b 2.1510(2) . . ? H501a H501'c 1.5940(3) . . ? H501b H501c 1.5513(3) . . ? H501b H501'a 2.2356(3) . . ? H501b H501'b 2.3659(4) . . ? H501c H501'a 1.7534(2) . . ? H502a H502b 1.55126(19) . . ? H502a H502c 1.55113(18) . . ? H502a H502'a 1.6760(2) . . ? H502a H502'b 1.00920(15) . . ? H502a H502'c 1.5124(2) . . ? H502b H502c 1.55118(19) . . ? H502b H502'a 2.1312(3) . . ? H502b H502'c 1.9747(4) . . ? H502c H502'a 1.8353(3) . . ? H502c H502'b 2.1660(3) . . ? H501'a H501'b 1.55122(15) . . ? H501'a H501'c 1.5512(2) . . ? H501'b H501'c 1.5512(2) . . ? H502'a H502'b 1.55129(18) . . ? H502'a H502'c 1.5652(2) . . ? H502'b H502'c 1.5652(3) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1668 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 18 _reflns_limit_k_min -22 _reflns_limit_k_max 23 _reflns_limit_l_min -21 _reflns_limit_l_max 23 _reflns_number_observed ? _reflns_d_resolution_high .724 _reflns_d_resolution_low 16.113 _diffrn_reflns_av_sigmaI/netI .111 _diffrn_reflns_theta_min 1.26 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 12 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .103 _refine_ls_wR_factor_all .084 _refine_ls_goodness_of_fit_all 1.917 _refine_ls_shift/su_mean .002 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_br578 _database_code_CSD 169980 _audit_creation_method Xtal3.6 _audit_creation_date 01-04-01 _audit_update_record ? # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C35 H28 P2 Pt1' _chemical_formula_moiety ? _chemical_formula_weight 705.64 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/n_1 _symmetry_space_group_name_Hall -p_2yn loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 9.683(4) _cell_length_b 22.496(5) _cell_length_c 12.993(4) _cell_angle_alpha 90.00000 _cell_angle_beta 93.65(3) _cell_angle_gamma 90.00000 _cell_volume 2824.5(16) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.659 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8 _cell_measurement_theta_min 17.9 _cell_measurement_theta_max 186 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu 5.104 _exptl_crystal_description plate _exptl_crystal_size_max 0.66 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.11 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min .57 _exptl_absorpt_correction_T_max .73 _diffrn_reflns_number 9558 _reflns_number_total 4967 _reflns_Friedel_coverage ? _reflns_number_gt 3422 _reflns_threshold_expression 'I > 2.00 sig(I )' _diffrn_reflns_theta_max 24.98 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .039 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .037 _refine_ls_wR_factor_ref .041 _refine_ls_goodness_of_fit_ref .98 _refine_ls_number_reflns 3422 _refine_ls_number_parameters 344 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .014 _refine_diff_density_min -.71 _refine_diff_density_max .90 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction 'xtal ADDREF' _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 140 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 8 .090027 .094971 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 0 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 112 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Pt ? 0 4 -2.352 8.388 'Int Tables Vol IV Tables 2.2B and 2.3.1' 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_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt .37916(3) .679110(10) .27147(2) .03546(18) Uani ? ? 1.00000 ? ? C11 .5521(9) .7071(4) .2109(6) .040(5) Uani ? ? 1.00000 ? ? C12 .6558(8) .7281(4) .1778(6) .041(5) Uani ? ? 1.00000 ? ? C13 .7691(9) .7571(4) .1469(7) .045(5) Uani ? ? 1.00000 ? ? C14 .8642(10) .7831(5) .1185(8) .061(6) Uani ? ? 1.00000 ? ? C21 .4251(9) .5962(4) .2295(7) .041(5) Uani ? ? 1.00000 ? ? C22 .4436(9) .5491(4) .1919(7) .051(6) Uani ? ? 1.00000 ? ? C23 .4538(12) .4948(5) .1453(10) .076(8) Uani ? ? 1.00000 ? ? C24 .4543(16) .4490(6) .1023(14) .121(12) Uani ? ? 1.00000 ? ? P1 .3358(2) .77878(10) .29413(17) .0405(12) Uani ? ? 1.00000 ? ? C111 .4793(9) .8220(4) .3499(6) .043(5) Uani ? ? 1.00000 ? ? C112 .5003(10) .8282(4) .4568(7) .052(5) Uani ? ? 1.00000 ? ? C113 .6157(12) .8579(5) .4986(7) .062(6) Uani ? ? 1.00000 ? ? C114 .7092(11) .8811(4) .4373(8) .060(6) Uani ? ? 1.00000 ? ? C115 .6923(11) .8755(5) .3319(8) .060(6) Uani ? ? 1.00000 ? ? C116 .5769(10) .8471(4) .2873(7) .052(6) Uani ? ? 1.00000 ? ? C121 .2885(8) .8133(4) .1689(7) .046(5) Uani ? ? 1.00000 ? ? C122 .2636(10) .7793(4) .0828(7) .052(6) Uani ? ? 1.00000 ? ? C123 .2244(10) .8052(5) -.0129(8) .063(7) Uani ? ? 1.00000 ? ? C124 .2119(10) .8653(6) -.0191(9) .065(7) Uani ? ? 1.00000 ? ? C125 .2406(12) .9006(5) .0656(10) .075(8) Uani ? ? 1.00000 ? ? C126 .2762(10) .8742(4) .1597(8) .059(6) Uani ? ? 1.00000 ? ? C1 .1905(10) .7991(4) .3702(7) .050(5) Uani ? ? 1.00000 ? ? C2 .0648(9) .7587(4) .3530(7) .053(6) Uani ? ? 1.00000 ? ? C3 .0844(9) .6992(4) .4091(7) .048(5) Uani ? ? 1.00000 ? ? P2 .1872(2) .64373(10) .34806(17) .0377(12) Uani ? ? 1.00000 ? ? C211 .2259(9) .5927(4) .4549(6) .038(5) Uani ? ? 1.00000 ? ? C212 .3604(8) .5790(4) .4886(7) .046(5) Uani ? ? 1.00000 ? ? C213 .3858(10) .5440(4) .5758(7) .053(6) Uani ? ? 1.00000 ? ? C214 .2755(12) .5217(4) .6265(7) .057(6) Uani ? ? 1.00000 ? ? C215 .1441(11) .5339(5) .5919(8) .059(6) Uani ? ? 1.00000 ? ? C216 .1177(9) .5695(5) .5069(7) .055(6) Uani ? ? 1.00000 ? ? C221 .0640(9) .6021(4) .2644(6) .041(5) Uani ? ? 1.00000 ? ? C222 .1000(9) .5468(4) .2259(7) .048(5) Uani ? ? 1.00000 ? ? C223 .0085(10) .5147(4) .1607(7) .050(6) Uani ? ? 1.00000 ? ? C224 -.1170(11) .5370(5) .1320(7) .058(6) Uani ? ? 1.00000 ? ? C225 -.1558(10) .5917(5) .1687(8) .063(7) Uani ? ? 1.00000 ? ? C226 -.0684(10) .6241(4) .2345(7) .050(6) Uani ? ? 1.00000 ? ? H14 .94102 .80547 .09337 .09700 Uiso ? ? 1.00000 ? ? H24 .45598 .41048 .06606 .16500 Uiso ? ? 1.00000 ? ? H112 .43464 .81107 .50256 .06500 Uiso ? ? 1.00000 ? ? H113 .62961 .86303 .57106 .07900 Uiso ? ? 1.00000 ? ? H114 .79241 .90135 .46825 .07500 Uiso ? ? 1.00000 ? ? H115 .76157 .89142 .28819 .07600 Uiso ? ? 1.00000 ? ? H116 .56338 .84407 .21235 .06300 Uiso ? ? 1.00000 ? ? H122 .27481 .73550 .08903 .06500 Uiso ? ? 1.00000 ? ? H123 .20039 .78103 -.07492 .08500 Uiso ? ? 1.00000 ? ? H124 .18525 .88415 -.08675 .07600 Uiso ? ? 1.00000 ? ? H125 .23948 .94428 .05729 .09600 Uiso ? ? 1.00000 ? ? H126 .29734 .89949 .22141 .07500 Uiso ? ? 1.00000 ? ? H1a .21874 .79673 .44273 .05900 Uiso ? ? 1.00000 ? ? H1b .16348 .83924 .35556 .05900 Uiso ? ? 1.00000 ? ? H2a -.01384 .78019 .37411 .06800 Uiso ? ? 1.00000 ? ? H2b .05318 .75278 .27972 .06800 Uiso ? ? 1.00000 ? ? H3a .12468 .70666 .47726 .05900 Uiso ? ? 1.00000 ? ? H3b -.00712 .68276 .41684 .05900 Uiso ? ? 1.00000 ? ? H212 .43743 .59424 .45247 .06100 Uiso ? ? 1.00000 ? ? H213 .47959 .53337 .59907 .06400 Uiso ? ? 1.00000 ? ? H214 .29651 .49717 .68690 .06600 Uiso ? ? 1.00000 ? ? H215 .06955 .51651 .62764 .07700 Uiso ? ? 1.00000 ? ? H216 .02247 .57934 .48274 .06700 Uiso ? ? 1.00000 ? ? H222 .19110 .52992 .24507 .06000 Uiso ? ? 1.00000 ? ? H223 .03565 .47645 .13423 .06300 Uiso ? ? 1.00000 ? ? H224 -.18090 .51406 .08716 .07300 Uiso ? ? 1.00000 ? ? H225 -.24764 .60741 .14826 .07500 Uiso ? ? 1.00000 ? ? H226 -.09611 .66181 .26185 .06100 Uiso ? ? 1.00000 ? ? 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 Pt .03553(19) .03385(19) .03767(18) .00140(18) .00749(12) .00281(18) C11 .033(5) .038(5) .051(5) .005(4) .009(4) -.012(4) C12 .030(5) .043(5) .049(5) .012(4) -.001(4) .002(4) C13 .028(5) .056(6) .050(5) -.005(4) .007(4) .006(4) C14 .040(6) .076(8) .067(7) -.004(5) .002(5) .016(6) C21 .039(5) .034(5) .049(5) -.006(4) .008(4) .003(4) C22 .049(6) .045(6) .059(6) .007(5) .016(5) .003(5) C23 .072(8) .051(7) .109(10) -.005(6) .036(7) -.010(7) C24 .119(12) .064(9) .187(17) -.010(9) .070(11) -.027(10) P1 .0460(14) .0351(12) .0409(12) .0012(10) .0070(10) .0023(10) C111 .055(5) .033(4) .041(4) -.004(5) -.003(4) .010(4) C112 .058(6) .054(6) .045(5) .000(5) .009(4) .006(5) C113 .075(7) .063(7) .046(6) .003(6) -.009(5) -.016(5) C114 .064(7) .042(6) .073(7) -.000(5) -.002(6) -.006(5) C115 .067(7) .061(7) .053(6) -.010(6) .008(5) .004(5) C116 .055(6) .057(6) .046(5) -.008(5) .008(5) .006(5) C121 .035(5) .053(6) .051(5) -.007(4) .015(4) .017(5) C122 .053(6) .062(7) .041(5) .003(5) -.004(4) .003(5) C123 .040(6) .094(9) .056(6) -.003(5) .002(5) .009(6) C124 .044(6) .086(9) .063(7) .007(6) -.001(5) .026(6) C125 .066(8) .066(8) .093(9) .010(6) .016(7) .040(7) C126 .060(6) .047(6) .069(7) .015(5) .004(5) .014(5) C1 .057(6) .036(5) .060(6) .012(4) .017(5) .002(4) C2 .044(6) .060(6) .056(6) .021(5) .006(4) -.011(5) C3 .049(6) .051(6) .043(5) -.006(4) .008(4) .002(4) P2 .0362(12) .0374(13) .0398(12) -.0001(10) .0040(10) -.0002(10) C211 .045(5) .040(5) .031(4) .001(4) .006(4) .003(4) C212 .033(5) .052(6) .051(5) .000(4) -.005(4) .008(5) C213 .051(6) .058(6) .050(5) .012(5) -.003(4) .008(5) C214 .078(8) .052(6) .042(5) -.007(6) .012(5) -.004(5) C215 .056(6) .069(7) .055(6) -.004(6) .019(5) .002(5) C216 .040(5) .068(7) .058(6) -.012(5) .011(4) .003(5) C221 .045(5) .043(5) .036(5) -.009(4) .010(4) .008(4) C222 .042(5) .047(5) .054(5) .001(5) .002(4) .000(5) C223 .061(6) .033(5) .058(6) -.006(5) .011(5) -.013(4) C224 .064(7) .059(7) .048(6) -.018(6) -.014(5) -.002(5) C225 .046(6) .069(7) .072(7) -.008(6) -.012(5) .010(6) C226 .049(6) .051(6) .049(5) .000(5) .004(4) -.003(4) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Pt C11 . . 1.997(9) ? Pt C21 . . 2.002(9) ? Pt P1 . . 2.304(2) ? Pt P2 . . 2.305(2) ? C11 C12 . . 1.212(12) ? C12 C13 . . 1.359(12) ? C13 C14 . . 1.170(13) ? C14 H14 . . .972(10) ? C21 C22 . . 1.183(13) ? C22 C23 . . 1.370(15) ? C23 C24 . . 1.172(19) ? C24 H24 . . .988(15) ? P1 C111 . . 1.809(9) ? P1 C121 . . 1.835(9) ? P1 C1 . . 1.828(10) ? C111 C112 . . 1.398(12) ? C111 C116 . . 1.404(13) ? C112 C113 . . 1.384(14) ? C112 H112 . . .976(9) ? C113 C114 . . 1.349(15) ? C113 H113 . . .949(10) ? C114 C115 . . 1.374(15) ? C114 H114 . . .988(10) ? C115 C116 . . 1.383(14) ? C115 H115 . . .974(10) ? C116 H116 . . .977(9) ? C121 C122 . . 1.364(13) ? C121 C126 . . 1.379(13) ? C122 C123 . . 1.404(14) ? C122 H122 . . .994(10) ? C123 C124 . . 1.359(17) ? C123 H123 . . .987(10) ? C124 C125 . . 1.370(17) ? C124 H124 . . .995(11) ? C125 C126 . . 1.382(16) ? C125 H125 . . .990(11) ? C126 H126 . . .993(10) ? C1 C2 . . 1.524(13) ? C1 H1a . . .966(9) ? C1 H1b . . .956(9) ? C2 C3 . . 1.530(13) ? C2 H2a . . .957(9) ? C2 H2b . . .960(9) ? C3 P2 . . 1.811(9) ? C3 H3a . . .959(8) ? C3 H3b . . .971(9) ? P2 C211 . . 1.822(8) ? P2 C221 . . 1.821(8) ? C211 C212 . . 1.382(11) ? C211 C216 . . 1.385(13) ? C212 C213 . . 1.389(13) ? C212 H212 . . .969(9) ? C213 C214 . . 1.384(14) ? C213 H213 . . .968(9) ? C214 C215 . . 1.350(15) ? C214 H214 . . .970(9) ? C215 C216 . . 1.375(14) ? C215 H215 . . .965(10) ? C216 H216 . . .980(9) ? C221 C222 . . 1.393(12) ? C221 C226 . . 1.406(12) ? C222 C223 . . 1.388(13) ? C222 H222 . . .978(8) ? C223 C224 . . 1.345(14) ? C223 H223 . . .970(9) ? C224 C225 . . 1.380(15) ? C224 H224 . . .971(10) ? C225 C226 . . 1.374(14) ? C225 H225 . . .979(10) ? C226 H226 . . .964(9) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C11 Pt C21 . . . 88.9(3) ? C11 Pt P1 . . . 84.7(3) ? C11 Pt P2 . . . 176.8(2) ? C21 Pt P1 . . . 170.9(3) ? C21 Pt P2 . . . 89.7(3) ? P1 Pt P2 . . . 97.03(8) ? Pt C11 C12 . . . 175.2(8) ? C11 C12 C13 . . . 173.6(9) ? C12 C13 C14 . . . 178.1(10) ? C13 C14 H14 . . . 178.0(11) ? Pt C21 C22 . . . 171.0(8) ? C21 C22 C23 . . . 175.2(10) ? C22 C23 C24 . . . 175.7(13) ? C23 C24 H24 . . . 179.3(17) ? Pt P1 C111 . . . 115.6(3) ? Pt P1 C121 . . . 109.6(3) ? Pt P1 C1 . . . 117.7(3) ? C111 P1 C121 . . . 105.7(4) ? C111 P1 C1 . . . 104.3(4) ? C121 P1 C1 . . . 102.5(4) ? P1 C111 C112 . . . 120.7(7) ? P1 C111 C116 . . . 120.8(6) ? C112 C111 C116 . . . 118.4(8) ? C111 C112 C113 . . . 120.1(9) ? C111 C112 H112 . . . 120.5(9) ? C113 C112 H112 . . . 119.5(9) ? C112 C113 C114 . . . 120.7(9) ? C112 C113 H113 . . . 120.6(10) ? C114 C113 H113 . . . 118.7(11) ? C113 C114 C115 . . . 120.7(10) ? C113 C114 H114 . . . 119.9(10) ? C115 C114 H114 . . . 119.3(10) ? C114 C115 C116 . . . 120.1(9) ? C114 C115 H115 . . . 120.3(10) ? C116 C115 H115 . . . 119.5(9) ? C111 C116 C115 . . . 119.9(8) ? C111 C116 H116 . . . 119.8(9) ? C115 C116 H116 . . . 120.3(9) ? P1 C121 C122 . . . 120.7(7) ? P1 C121 C126 . . . 120.8(7) ? C122 C121 C126 . . . 118.5(9) ? C121 C122 C123 . . . 121.2(9) ? C121 C122 H122 . . . 118.5(9) ? C123 C122 H122 . . . 120.3(9) ? C122 C123 C124 . . . 118.9(10) ? C122 C123 H123 . . . 122.1(11) ? C124 C123 H123 . . . 119.0(10) ? C123 C124 C125 . . . 121.0(10) ? C123 C124 H124 . . . 119.5(11) ? C125 C124 H124 . . . 119.4(12) ? C124 C125 C126 . . . 119.3(10) ? C124 C125 H125 . . . 119.2(12) ? C126 C125 H125 . . . 121.5(11) ? C121 C126 C125 . . . 121.1(9) ? C121 C126 H126 . . . 119.1(9) ? C125 C126 H126 . . . 119.7(10) ? P1 C1 C2 . . . 114.0(6) ? P1 C1 H1a . . . 109.5(7) ? P1 C1 H1b . . . 109.8(7) ? C2 C1 H1a . . . 106.5(8) ? C2 C1 H1b . . . 109.1(8) ? H1a C1 H1b . . . 107.6(9) ? C1 C2 C3 . . . 112.2(7) ? C1 C2 H2a . . . 107.4(9) ? C1 C2 H2b . . . 105.7(8) ? C3 C2 H2a . . . 112.4(8) ? C3 C2 H2b . . . 110.7(9) ? H2a C2 H2b . . . 108.0(9) ? C2 C3 P2 . . . 116.7(6) ? C2 C3 H3a . . . 108.5(8) ? C2 C3 H3b . . . 107.2(8) ? P2 C3 H3a . . . 108.8(7) ? P2 C3 H3b . . . 108.3(7) ? H3a C3 H3b . . . 106.9(8) ? Pt P2 C3 . . . 115.6(3) ? Pt P2 C211 . . . 114.5(3) ? Pt P2 C221 . . . 115.8(3) ? C3 P2 C211 . . . 101.1(4) ? C3 P2 C221 . . . 105.0(4) ? C211 P2 C221 . . . 103.1(4) ? P2 C211 C212 . . . 121.8(6) ? P2 C211 C216 . . . 118.9(6) ? C212 C211 C216 . . . 119.2(8) ? C211 C212 C213 . . . 120.0(8) ? C211 C212 H212 . . . 120.4(8) ? C213 C212 H212 . . . 119.6(8) ? C212 C213 C214 . . . 119.4(8) ? C212 C213 H213 . . . 120.6(9) ? C214 C213 H213 . . . 119.9(9) ? C213 C214 C215 . . . 120.5(9) ? C213 C214 H214 . . . 117.5(10) ? C215 C214 H214 . . . 122.0(11) ? C214 C215 C216 . . . 120.6(9) ? C214 C215 H215 . . . 118.4(10) ? C216 C215 H215 . . . 121.1(10) ? C211 C216 C215 . . . 120.2(8) ? C211 C216 H216 . . . 119.0(9) ? C215 C216 H216 . . . 120.8(9) ? P2 C221 C222 . . . 120.3(6) ? P2 C221 C226 . . . 122.3(6) ? C222 C221 C226 . . . 117.4(8) ? C221 C222 C223 . . . 121.2(8) ? C221 C222 H222 . . . 119.8(8) ? C223 C222 H222 . . . 119.0(9) ? C222 C223 C224 . . . 120.4(9) ? C222 C223 H223 . . . 120.0(9) ? C224 C223 H223 . . . 119.6(9) ? C223 C224 C225 . . . 119.8(9) ? C223 C224 H224 . . . 119.9(10) ? C225 C224 H224 . . . 120.3(10) ? C224 C225 C226 . . . 121.2(9) ? C224 C225 H225 . . . 119.4(10) ? C226 C225 H225 . . . 119.3(10) ? C221 C226 C225 . . . 119.9(9) ? C221 C226 H226 . . . 118.6(8) ? C225 C226 H226 . . . 121.4(9) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Pt C12 3.207(8) . . ? Pt C22 3.176(10) . . ? Pt C111 3.490(9) . . ? Pt C121 3.394(9) . . ? Pt C122 3.463(9) . . ? Pt C1 3.545(9) . . ? Pt C2 3.742(9) . . ? Pt C3 3.493(9) . . ? Pt C211 3.480(8) . . ? Pt C212 3.624(9) . . ? Pt C221 3.505(9) . . ? Pt C222 4.039(9) . . ? Pt H113 3.5661(9) . '4 464' ? Pt H122 2.8185(7) . . ? Pt H123 3.6976(11) . '4 565' ? Pt H124 3.6753(10) . '4 565' ? Pt H2b 3.5727(12) . . ? Pt H212 3.0537(7) . . ? C11 C13 2.568(12) . . ? C11 C21 2.800(12) . . ? C11 P1 2.905(9) . . ? C12 C14 2.529(13) . . ? C13 H14 2.141(9) . . ? C13 H3a 2.661(8) . '4 564' ? C21 C23 2.552(15) . . ? C21 P2 3.046(9) . . ? C22 C24 2.540(18) . . ? C22 H222 2.619(9) . . ? C23 H24 2.159(12) . . ? P1 C112 2.795(9) . . ? P1 C116 2.801(10) . . ? P1 C122 2.790(9) . . ? P1 C126 2.805(10) . . ? P1 C2 2.816(9) . . ? P1 H1a 2.335(2) . . ? P1 H1b 2.332(2) . . ? P1 H2b 2.793(3) . . ? C111 C113 2.409(13) . . ? C111 C114 2.774(13) . . ? C111 C115 2.413(14) . . ? C111 C121 2.904(11) . . ? C111 C1 2.872(13) . . ? C111 H112 2.071(8) . . ? C111 H116 2.071(8) . . ? C112 C114 2.375(14) . . ? C112 C115 2.759(14) . . ? C112 C116 2.407(13) . . ? C112 H113 2.037(9) . . ? C113 C115 2.367(14) . . ? C113 C116 2.759(13) . . ? C113 H112 2.049(11) . . ? C113 H114 2.031(11) . . ? C114 C116 2.389(14) . . ? C114 H113 1.988(11) . . ? C114 H115 2.047(11) . . ? C115 H114 2.048(10) . . ? C115 H116 2.056(10) . . ? C116 H115 2.047(10) . . ? C121 C123 2.411(13) . . ? C121 C124 2.765(14) . . ? C121 C125 2.405(15) . . ? C121 C1 2.857(13) . . ? C121 H122 2.035(9) . . ? C121 H126 2.055(9) . . ? C122 C124 2.379(15) . . ? C122 C125 2.744(15) . . ? C122 C126 2.357(14) . . ? C122 H123 2.101(9) . . ? C123 C125 2.376(16) . . ? C123 C126 2.748(14) . . ? C123 H122 2.090(11) . . ? C123 H124 2.042(11) . . ? C124 C126 2.375(15) . . ? C124 H123 2.030(12) . . ? C124 H125 2.044(12) . . ? C125 H124 2.051(13) . . ? C125 H126 2.064(13) . . ? C126 H125 2.079(10) . . ? C1 C3 2.535(13) . . ? C1 H2a 2.028(9) . . ? C1 H2b 2.009(9) . . ? C1 H3a 2.603(9) . . ? C2 P2 2.848(10) . . ? C2 H1a 2.023(9) . . ? C2 H1b 2.048(10) . . ? C2 H3a 2.049(9) . . ? C2 H3b 2.041(10) . . ? C3 C211 2.806(12) . . ? C3 C221 2.881(12) . . ? C3 H1a 2.574(9) . . ? C3 H2a 2.092(9) . . ? C3 H2b 2.075(9) . . ? C3 H226 2.645(9) . . ? P2 C212 2.807(9) . . ? P2 C216 2.771(10) . . ? P2 C222 2.796(9) . . ? P2 C226 2.834(9) . . ? P2 H3a 2.306(2) . . ? P2 H3b 2.307(2) . . ? C211 C213 2.399(12) . . ? C211 C214 2.760(12) . . ? C211 C215 2.393(13) . . ? C211 C221 2.852(11) . . ? C211 H212 2.050(8) . . ? C211 H216 2.048(8) . . ? C212 C214 2.394(13) . . ? C212 C215 2.753(13) . . ? C212 C216 2.387(12) . . ? C212 H213 2.057(8) . . ? C213 C215 2.375(14) . . ? C213 C216 2.753(13) . . ? C213 H212 2.049(9) . . ? C213 H214 2.025(10) . . ? C214 C216 2.367(13) . . ? C214 H213 2.047(11) . . ? C214 H215 1.998(11) . . ? C215 H214 2.038(10) . . ? C215 H216 2.057(10) . . ? C216 H215 2.047(10) . . ? C221 C223 2.424(12) . . ? C221 C224 2.791(13) . . ? C221 C225 2.407(13) . . ? C221 H222 2.062(8) . . ? C221 H226 2.050(8) . . ? C222 C224 2.371(13) . . ? C222 C225 2.733(13) . . ? C222 C226 2.392(13) . . ? C222 H223 2.053(9) . . ? C223 C225 2.357(14) . . ? C223 C226 2.761(13) . . ? C223 H222 2.049(10) . . ? C223 H224 2.013(10) . . ? C224 C226 2.400(14) . . ? C224 H223 2.009(10) . . ? C224 H225 2.046(10) . . ? C225 H224 2.049(11) . . ? C225 H226 2.049(11) . . ? C226 H225 2.040(9) . . ? H24 H1b 2.2569(4) . '2 545' ? H112 H113 2.3471(6) . . ? H112 H1a 2.2072(8) . . ? H113 H114 2.2980(5) . . ? H114 H115 2.3502(7) . . ? H115 H116 2.3554(6) . . ? H123 H124 2.3289(5) . . ? H124 H125 2.3416(5) . . ? H125 H126 2.3925(6) . . ? H1a H1b 1.5513(3) . . ? H1a H2a 2.3978(9) . . ? H1a H3a 2.2778(4) . . ? H1b H2a 2.1962(6) . . ? H2a H2b 1.5514(3) . . ? H2a H3b 2.2609(5) . . ? H3a H3b 1.5513(4) . . ? H3b H226 2.1907(6) . . ? H212 H213 2.3603(5) . . ? H213 H214 2.3164(6) . . ? H214 H215 2.3230(8) . . ? H215 H216 2.3750(5) . . ? H222 H223 2.3475(5) . . ? H223 H224 2.3072(8) . . ? H224 H225 2.3501(4) . . ? H225 H226 2.3565(5) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1384 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 5 11 6 5 -11 6 -5 -11 -6 -5 11 -6 5 12 -7 -5 12 7 -5 -12 7 -5 12 7 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 11 _reflns_limit_k_min 0 _reflns_limit_k_max 26 _reflns_limit_l_min -15 _reflns_limit_l_max 15 _reflns_number_observed ? _reflns_d_resolution_high .842 _reflns_d_resolution_low 11.248 _diffrn_reflns_av_sigmaI/netI .056 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .069 _refine_ls_wR_factor_all .050 _refine_ls_goodness_of_fit_all .98 _refine_ls_shift/su_mean .00017 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end