data_General _audit_creation_date '2012-10-30' _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Kensuke Naka' _publ_contact_author_email 'kenaka@kit.ac.jp' _publ_contact_author_fax '+81-75-724-7534' _publ_contact_author_phone '+81-75-724-7534' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku Americas and Rigaku Corporation. (2007). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku Americas, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P., Garcia-Granda, S., Gould, R.O., Smits, J.M.M. and Smykalla, C. (1992). The DIRDIF program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. PATTY Carruthers, J.R., Rollett,J.S., Betteridge, P.W., Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999) CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data__alpha-phase of trans-PtI2(cis-DHDAMe)2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H36 As4 I2 O16 Pt ' _chemical_formula_moiety 'C28 H36 As4 I2 O16 Pt ' _chemical_formula_weight 1377.17 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,-Y,-Z' #------------------------------------------------------------------------------ _cell_length_a 9.5639(4) _cell_length_b 10.4571(3) _cell_length_c 11.3354(4) _cell_angle_alpha 86.8846(9) _cell_angle_beta 70.9998(12) _cell_angle_gamma 71.6438(12) _cell_volume 1015.89(6) _cell_formula_units_Z 1 _cell_measurement_reflns_used 7719 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 296.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.06 _exptl_crystal_density_diffrn 2.251 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 648.00 _exptl_absorpt_coefficient_mu 8.257 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.451 _exptl_absorpt_correction_T_max 0.609 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_ambient_temperature 296.1 _diffrn_reflns_number 10076 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_theta_max 27.44 _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4607 _reflns_number_gt 3281 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0294 _refine_ls_wR_factor_ref 0.0667 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3297 _refine_ls_number_parameters 250 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0003Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.94 _refine_diff_density_min -0.68 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'O' 'O' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'As' 'As' 0.050 2.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Pt' 'Pt' -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'I' 'I' -0.474 1.812 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt(1) Pt 0.0000 1.0000 1.0000 0.02282(9) Uani 1.00 2 d S . . I(1) I 0.01044(6) 0.97789(4) 1.22711(4) 0.03871(12) Uani 1.00 1 d . . . As(1) As 0.16159(7) 0.77004(6) 0.94170(5) 0.02391(15) Uani 1.00 1 d . . . As(2) As 0.45708(8) 0.87991(6) 0.89853(6) 0.03214(18) Uani 1.00 1 d . . . O(1) O 0.2630(8) 0.5736(5) 0.6873(4) 0.071(2) Uani 1.00 1 d . . . O(2) O 0.3172(6) 0.7401(5) 0.5691(4) 0.0514(15) Uani 1.00 1 d . . . O(3) O 0.6460(6) 0.6812(5) 0.5767(4) 0.0626(16) Uani 1.00 1 d . . . O(4) O 0.5810(6) 0.9033(4) 0.6115(4) 0.0518(15) Uani 1.00 1 d . . . O(5) O 0.6564(6) 0.6021(5) 1.0520(4) 0.0538(15) Uani 1.00 1 d . . . O(6) O 0.5033(5) 0.7858(4) 1.1780(4) 0.0431(14) Uani 1.00 1 d . . . O(7) O 0.3464(6) 0.5576(5) 1.2042(4) 0.0570(18) Uani 1.00 1 d . . . O(8) O 0.1135(6) 0.6117(4) 1.1771(4) 0.0431(14) Uani 1.00 1 d . . . C(1) C 0.0435(8) 0.6525(6) 0.9395(6) 0.040(2) Uani 1.00 1 d . . . C(2) C 0.6833(9) 0.8289(9) 0.8499(7) 0.063(2) Uani 1.00 1 d . . . C(3) C 0.3184(7) 0.7463(5) 0.7756(5) 0.0267(16) Uani 1.00 1 d . . . C(4) C 0.4389(7) 0.7899(5) 0.7595(5) 0.0303(16) Uani 1.00 1 d . . . C(5) C 0.4234(7) 0.7391(5) 1.0172(5) 0.0305(16) Uani 1.00 1 d . . . C(6) C 0.3002(7) 0.6968(5) 1.0397(5) 0.0258(15) Uani 1.00 1 d . . . C(7) C 0.2969(8) 0.6762(6) 0.6717(5) 0.0363(19) Uani 1.00 1 d . . . C(8) C 0.2950(12) 0.6789(9) 0.4691(6) 0.075(3) Uani 1.00 1 d . . . C(9) C 0.5656(7) 0.7800(6) 0.6386(5) 0.0347(18) Uani 1.00 1 d . . . C(10) C 0.7108(10) 0.9097(8) 0.5086(7) 0.065(2) Uani 1.00 1 d . . . C(11) C 0.5396(8) 0.6957(6) 1.0848(5) 0.0338(18) Uani 1.00 1 d . . . C(12) C 0.6201(10) 0.7618(8) 1.2408(7) 0.064(2) Uani 1.00 1 d . . . C(13) C 0.2600(8) 0.6113(6) 1.1478(5) 0.0328(18) Uani 1.00 1 d . . . C(14) C 0.0513(10) 0.5503(8) 1.2933(6) 0.062(2) Uani 1.00 1 d . . . H(1) H 0.0132 0.6175 1.0196 0.050 Uiso 1.00 1 c R . . H(2) H 0.1052 0.5803 0.8789 0.050 Uiso 1.00 1 c R . . H(3) H -0.0468 0.7020 0.9190 0.050 Uiso 1.00 1 c R . . H(4) H 0.7204 0.7464 0.8862 0.082 Uiso 1.00 1 c R . . H(5) H 0.7124 0.8970 0.8788 0.082 Uiso 1.00 1 c R . . H(6) H 0.7273 0.8173 0.7615 0.082 Uiso 1.00 1 c R . . H(7) H 0.3907 0.6161 0.4209 0.099 Uiso 1.00 1 c R . . H(8) H 0.2586 0.7469 0.4174 0.099 Uiso 1.00 1 c R . . H(9) H 0.2202 0.6334 0.5032 0.099 Uiso 1.00 1 c R . . H(10) H 0.7972 0.9012 0.5358 0.077 Uiso 1.00 1 c R . . H(11) H 0.6846 0.9938 0.4714 0.077 Uiso 1.00 1 c R . . H(12) H 0.7372 0.8383 0.4490 0.077 Uiso 1.00 1 c R . . H(13) H 0.5965 0.7059 1.3084 0.079 Uiso 1.00 1 c R . . H(14) H 0.6179 0.8453 1.2717 0.079 Uiso 1.00 1 c R . . H(15) H 0.7209 0.7183 1.1839 0.079 Uiso 1.00 1 c R . . H(16) H 0.0703 0.4571 1.2772 0.079 Uiso 1.00 1 c R . . H(17) H -0.0577 0.5942 1.3271 0.079 Uiso 1.00 1 c R . . H(18) H 0.1002 0.5604 1.3514 0.079 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt(1) 0.0221(2) 0.02100(17) 0.02377(17) -0.00572(14) -0.00648(14) 0.00204(13) I(1) 0.0418(3) 0.0395(2) 0.0277(2) -0.0028(2) -0.0116(2) 0.00129(19) As(1) 0.0229(3) 0.0213(3) 0.0269(3) -0.0060(2) -0.0083(2) 0.0015(2) As(2) 0.0325(4) 0.0305(3) 0.0355(3) -0.0134(2) -0.0098(3) -0.0012(2) O(1) 0.127(6) 0.064(3) 0.049(3) -0.062(3) -0.031(3) 0.002(2) O(2) 0.072(4) 0.059(3) 0.027(2) -0.027(2) -0.015(2) -0.002(2) O(3) 0.060(3) 0.045(3) 0.054(3) -0.012(2) 0.016(2) -0.013(2) O(4) 0.055(3) 0.046(2) 0.044(2) -0.022(2) 0.002(2) 0.007(2) O(5) 0.037(3) 0.052(3) 0.061(3) 0.013(2) -0.024(2) -0.019(2) O(6) 0.048(3) 0.038(2) 0.048(2) -0.003(2) -0.030(2) -0.009(2) O(7) 0.065(4) 0.062(3) 0.061(3) -0.025(3) -0.042(3) 0.030(2) O(8) 0.045(3) 0.042(2) 0.037(2) -0.013(2) -0.010(2) 0.015(2) C(1) 0.030(4) 0.030(3) 0.064(4) -0.013(3) -0.017(3) -0.001(3) C(2) 0.051(5) 0.092(6) 0.062(5) -0.038(5) -0.023(4) 0.000(4) C(3) 0.029(3) 0.026(3) 0.028(3) -0.012(2) -0.010(2) 0.005(2) C(4) 0.029(3) 0.029(3) 0.028(3) -0.005(2) -0.006(2) -0.002(2) C(5) 0.029(3) 0.027(3) 0.030(3) -0.001(2) -0.009(2) -0.006(2) C(6) 0.031(3) 0.021(2) 0.024(2) -0.005(2) -0.009(2) -0.000(2) C(7) 0.041(4) 0.038(3) 0.028(3) -0.013(3) -0.008(3) -0.001(2) C(8) 0.115(8) 0.101(7) 0.033(4) -0.059(6) -0.031(4) 0.002(4) C(9) 0.033(4) 0.040(3) 0.025(3) -0.013(3) 0.000(2) 0.003(2) C(10) 0.063(6) 0.074(5) 0.056(4) -0.037(5) -0.002(4) 0.014(4) C(11) 0.031(4) 0.038(3) 0.036(3) -0.011(3) -0.016(3) -0.000(2) C(12) 0.068(6) 0.068(5) 0.062(5) -0.005(4) -0.043(4) -0.019(4) C(13) 0.042(4) 0.026(3) 0.034(3) -0.012(3) -0.015(3) -0.002(2) C(14) 0.084(7) 0.069(5) 0.045(4) -0.053(5) -0.009(4) 0.020(3) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'DIRDIF99 (PATTY)' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt(1) I(1) 2.6036(4) yes . . Pt(1) I(1) 2.6036(4) yes . 2_577 Pt(1) As(1) 2.4031(5) yes . . Pt(1) As(1) 2.4031(5) yes . 2_577 As(1) C(1) 1.919(8) yes . . As(1) C(3) 1.958(5) yes . . As(1) C(6) 1.950(6) yes . . As(2) C(2) 1.948(8) yes . . As(2) C(4) 1.960(7) yes . . As(2) C(5) 1.970(6) yes . . O(1) C(7) 1.204(10) yes . . O(2) C(7) 1.299(7) yes . . O(2) C(8) 1.435(12) yes . . O(3) C(9) 1.173(7) yes . . O(4) C(9) 1.352(9) yes . . O(4) C(10) 1.417(9) yes . . O(5) C(11) 1.193(7) yes . . O(6) C(11) 1.337(8) yes . . O(6) C(12) 1.462(12) yes . . O(7) C(13) 1.192(9) yes . . O(8) C(13) 1.330(10) yes . . O(8) C(14) 1.462(8) yes . . C(3) C(4) 1.324(10) yes . . C(3) C(7) 1.521(10) yes . . C(4) C(9) 1.488(7) yes . . C(5) C(6) 1.330(10) yes . . C(5) C(11) 1.493(10) yes . . C(6) C(13) 1.496(8) yes . . C(1) H(1) 0.950 no . . C(1) H(2) 0.950 no . . C(1) H(3) 0.950 no . . C(2) H(4) 0.950 no . . C(2) H(5) 0.950 no . . C(2) H(6) 0.950 no . . C(8) H(7) 0.950 no . . C(8) H(8) 0.950 no . . C(8) H(9) 0.950 no . . C(10) H(10) 0.950 no . . C(10) H(11) 0.950 no . . C(10) H(12) 0.950 no . . C(12) H(13) 0.950 no . . C(12) H(14) 0.950 no . . C(12) H(15) 0.950 no . . C(14) H(16) 0.950 no . . C(14) H(17) 0.950 no . . C(14) H(18) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 I(1) Pt(1) I(1) 180.000(16) yes . . 2_577 I(1) Pt(1) As(1) 92.138(16) yes . . . I(1) Pt(1) As(1) 87.862(16) yes . . 2_577 I(1) Pt(1) As(1) 87.862(16) yes 2_577 . . I(1) Pt(1) As(1) 92.138(16) yes 2_577 . 2_577 As(1) Pt(1) As(1) 180.00(2) yes . . 2_577 Pt(1) As(1) C(1) 112.45(17) yes . . . Pt(1) As(1) C(3) 113.65(16) yes . . . Pt(1) As(1) C(6) 114.39(16) yes . . . C(1) As(1) C(3) 105.9(2) yes . . . C(1) As(1) C(6) 110.6(2) yes . . . C(3) As(1) C(6) 98.8(2) yes . . . C(2) As(2) C(4) 99.4(3) yes . . . C(2) As(2) C(5) 98.9(3) yes . . . C(4) As(2) C(5) 95.3(2) yes . . . C(7) O(2) C(8) 114.5(6) yes . . . C(9) O(4) C(10) 117.1(5) yes . . . C(11) O(6) C(12) 114.5(5) yes . . . C(13) O(8) C(14) 116.8(6) yes . . . As(1) C(3) C(4) 118.7(4) yes . . . As(1) C(3) C(7) 118.1(4) yes . . . C(4) C(3) C(7) 123.2(5) yes . . . As(2) C(4) C(3) 120.5(4) yes . . . As(2) C(4) C(9) 114.9(5) yes . . . C(3) C(4) C(9) 124.6(6) yes . . . As(2) C(5) C(6) 121.5(5) yes . . . As(2) C(5) C(11) 113.7(5) yes . . . C(6) C(5) C(11) 124.6(5) yes . . . As(1) C(6) C(5) 117.4(4) yes . . . As(1) C(6) C(13) 121.9(5) yes . . . C(5) C(6) C(13) 120.2(6) yes . . . O(1) C(7) O(2) 125.6(7) yes . . . O(1) C(7) C(3) 121.7(5) yes . . . O(2) C(7) C(3) 112.6(6) yes . . . O(3) C(9) O(4) 123.8(5) yes . . . O(3) C(9) C(4) 126.6(6) yes . . . O(4) C(9) C(4) 109.5(4) yes . . . O(5) C(11) O(6) 124.9(7) yes . . . O(5) C(11) C(5) 124.5(6) yes . . . O(6) C(11) C(5) 110.1(4) yes . . . O(7) C(13) O(8) 125.1(6) yes . . . O(7) C(13) C(6) 123.6(7) yes . . . O(8) C(13) C(6) 111.2(6) yes . . . As(1) C(1) H(1) 109.4 no . . . As(1) C(1) H(2) 109.7 no . . . As(1) C(1) H(3) 109.3 no . . . H(1) C(1) H(2) 109.5 no . . . H(1) C(1) H(3) 109.5 no . . . H(2) C(1) H(3) 109.5 no . . . As(2) C(2) H(4) 108.7 no . . . As(2) C(2) H(5) 109.9 no . . . As(2) C(2) H(6) 109.7 no . . . H(4) C(2) H(5) 109.5 no . . . H(4) C(2) H(6) 109.5 no . . . H(5) C(2) H(6) 109.5 no . . . O(2) C(8) H(7) 109.9 no . . . O(2) C(8) H(8) 109.3 no . . . O(2) C(8) H(9) 109.2 no . . . H(7) C(8) H(8) 109.5 no . . . H(7) C(8) H(9) 109.5 no . . . H(8) C(8) H(9) 109.5 no . . . O(4) C(10) H(10) 110.0 no . . . O(4) C(10) H(11) 109.3 no . . . O(4) C(10) H(12) 109.1 no . . . H(10) C(10) H(11) 109.5 no . . . H(10) C(10) H(12) 109.5 no . . . H(11) C(10) H(12) 109.5 no . . . O(6) C(12) H(13) 108.7 no . . . O(6) C(12) H(14) 109.7 no . . . O(6) C(12) H(15) 110.0 no . . . H(13) C(12) H(14) 109.5 no . . . H(13) C(12) H(15) 109.5 no . . . H(14) C(12) H(15) 109.5 no . . . O(8) C(14) H(16) 109.9 no . . . O(8) C(14) H(17) 109.0 no . . . O(8) C(14) H(18) 109.5 no . . . H(16) C(14) H(17) 109.5 no . . . H(16) C(14) H(18) 109.5 no . . . H(17) C(14) H(18) 109.5 no . . . 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 _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 I(1) Pt(1) As(1) C(1) 101.2(2) ? . . . . I(1) Pt(1) As(1) C(3) -138.5(2) ? . . . . I(1) Pt(1) As(1) C(6) -26.0(2) ? . . . . I(1) Pt(1) As(1) C(1) 78.8(2) ? . . 2_577 2_577 I(1) Pt(1) As(1) C(3) -41.5(2) ? . . 2_577 2_577 I(1) Pt(1) As(1) C(6) -154.0(2) ? . . 2_577 2_577 I(1) Pt(1) As(1) C(1) -78.8(2) ? 2_577 . . . I(1) Pt(1) As(1) C(3) 41.5(2) ? 2_577 . . . I(1) Pt(1) As(1) C(6) 154.0(2) ? 2_577 . . . I(1) Pt(1) As(1) C(1) -101.2(2) ? 2_577 . 2_577 2_577 I(1) Pt(1) As(1) C(3) 138.5(2) ? 2_577 . 2_577 2_577 I(1) Pt(1) As(1) C(6) 26.0(2) ? 2_577 . 2_577 2_577 Pt(1) As(1) C(3) C(4) 72.0(4) ? . . . . Pt(1) As(1) C(3) C(7) -109.0(4) ? . . . . Pt(1) As(1) C(6) C(5) -73.8(4) ? . . . . Pt(1) As(1) C(6) C(13) 98.1(4) ? . . . . C(1) As(1) C(3) C(4) -164.1(4) ? . . . . C(1) As(1) C(3) C(7) 14.9(5) ? . . . . C(1) As(1) C(6) C(5) 158.0(4) ? . . . . C(1) As(1) C(6) C(13) -30.2(4) ? . . . . C(3) As(1) C(6) C(5) 47.3(4) ? . . . . C(3) As(1) C(6) C(13) -140.9(4) ? . . . . C(6) As(1) C(3) C(4) -49.6(5) ? . . . . C(6) As(1) C(3) C(7) 129.4(4) ? . . . . C(2) As(2) C(4) C(3) 150.6(5) ? . . . . C(2) As(2) C(4) C(9) -31.3(5) ? . . . . C(2) As(2) C(5) C(6) -153.4(5) ? . . . . C(2) As(2) C(5) C(11) 31.7(4) ? . . . . C(4) As(2) C(5) C(6) -53.0(4) ? . . . . C(4) As(2) C(5) C(11) 132.0(4) ? . . . . C(5) As(2) C(4) C(3) 50.7(5) ? . . . . C(5) As(2) C(4) C(9) -131.2(4) ? . . . . C(8) O(2) C(7) O(1) 0.3(6) ? . . . . C(8) O(2) C(7) C(3) -178.8(6) ? . . . . C(10) O(4) C(9) O(3) -5.9(12) ? . . . . C(10) O(4) C(9) C(4) 171.3(7) ? . . . . C(12) O(6) C(11) O(5) -0.2(7) ? . . . . C(12) O(6) C(11) C(5) -172.8(5) ? . . . . C(14) O(8) C(13) O(7) 5.1(9) ? . . . . C(14) O(8) C(13) C(6) -170.4(5) ? . . . . As(1) C(3) C(4) As(2) -1.3(6) ? . . . . As(1) C(3) C(4) C(9) -179.3(4) ? . . . . As(1) C(3) C(7) O(1) -46.1(8) ? . . . . As(1) C(3) C(7) O(2) 133.1(4) ? . . . . C(4) C(3) C(7) O(1) 132.8(7) ? . . . . C(4) C(3) C(7) O(2) -48.0(8) ? . . . . C(7) C(3) C(4) As(2) 179.8(4) ? . . . . C(7) C(3) C(4) C(9) 1.8(9) ? . . . . As(2) C(4) C(9) O(3) 125.2(8) ? . . . . As(2) C(4) C(9) O(4) -52.0(7) ? . . . . C(3) C(4) C(9) O(3) -56.7(11) ? . . . . C(3) C(4) C(9) O(4) 126.1(7) ? . . . . As(2) C(5) C(6) As(1) 4.4(6) ? . . . . As(2) C(5) C(6) C(13) -167.6(3) ? . . . . As(2) C(5) C(11) O(5) -93.6(7) ? . . . . As(2) C(5) C(11) O(6) 79.0(5) ? . . . . C(6) C(5) C(11) O(5) 91.6(8) ? . . . . C(6) C(5) C(11) O(6) -95.8(7) ? . . . . C(11) C(5) C(6) As(1) 178.8(4) ? . . . . C(11) C(5) C(6) C(13) 6.8(8) ? . . . . As(1) C(6) C(13) O(7) 174.7(5) ? . . . . As(1) C(6) C(13) O(8) -9.7(6) ? . . . . C(5) C(6) C(13) O(7) -13.6(8) ? . . . . C(5) C(6) C(13) O(8) 161.9(5) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 I(1) As(1) 3.4766(7) ? . 2_577 I(1) C(3) 3.543(5) ? . 2_577 I(1) C(6) 3.542(4) ? . . As(1) I(1) 3.4766(7) ? . 2_577 As(1) As(2) 3.2603(11) ? . . As(1) O(1) 3.323(5) ? . . As(1) O(8) 3.046(4) ? . . As(1) C(4) 2.842(6) ? . . As(1) C(5) 2.822(7) ? . . As(1) C(7) 2.992(6) ? . . As(1) C(13) 3.021(6) ? . . As(2) As(1) 3.2603(11) ? . . As(2) O(4) 3.104(4) ? . . As(2) O(6) 3.392(5) ? . . As(2) C(3) 2.869(7) ? . . As(2) C(6) 2.897(6) ? . . As(2) C(9) 2.918(6) ? . . As(2) C(11) 2.912(6) ? . . O(1) As(1) 3.323(5) ? . . O(1) O(2) 2.227(7) ? . . O(1) O(5) 3.564(8) ? . 2_667 O(1) C(1) 2.918(7) ? . . O(1) C(3) 2.385(10) ? . . O(1) C(4) 3.479(11) ? . . O(1) C(8) 2.617(9) ? . . O(1) C(12) 3.469(9) ? . 2_667 O(1) C(14) 3.572(13) ? . 2_567 O(2) O(1) 2.227(7) ? . . O(2) O(3) 3.037(9) ? . . O(2) C(3) 2.350(8) ? . . O(2) C(4) 2.902(9) ? . . O(2) C(9) 2.884(10) ? . . O(3) O(2) 3.037(9) ? . . O(3) O(4) 2.229(7) ? . . O(3) O(7) 3.426(7) ? . 2_667 O(3) C(3) 3.096(7) ? . . O(3) C(4) 2.382(6) ? . . O(3) C(7) 3.173(10) ? . . O(3) C(10) 2.666(11) ? . . O(4) As(2) 3.104(4) ? . . O(4) O(3) 2.229(7) ? . . O(4) O(4) 3.592(7) ? . 2_676 O(4) C(2) 3.143(10) ? . . O(4) C(3) 3.419(8) ? . . O(4) C(4) 2.321(8) ? . . O(4) C(10) 3.495(10) ? . 2_676 O(5) O(1) 3.564(8) ? . 2_667 O(5) O(6) 2.244(6) ? . . O(5) O(7) 3.072(8) ? . . O(5) O(7) 3.440(8) ? . 2_667 O(5) O(8) 3.225(5) ? . 2_667 O(5) C(1) 3.268(7) ? . 2_667 O(5) C(2) 3.216(10) ? . . O(5) C(5) 2.382(8) ? . . O(5) C(6) 3.283(9) ? . . O(5) C(6) 3.206(8) ? . 2_667 O(5) C(12) 2.651(10) ? . . O(5) C(13) 3.558(9) ? . . O(5) C(13) 2.999(8) ? . 2_667 O(6) As(2) 3.392(5) ? . . O(6) O(5) 2.244(6) ? . . O(6) O(7) 3.150(8) ? . . O(6) C(5) 2.321(9) ? . . O(6) C(6) 3.222(9) ? . . O(6) C(8) 3.581(9) ? . 1_556 O(6) C(13) 3.481(10) ? . . O(7) O(3) 3.426(7) ? . 2_667 O(7) O(5) 3.072(8) ? . . O(7) O(5) 3.440(8) ? . 2_667 O(7) O(6) 3.150(8) ? . . O(7) O(8) 2.238(8) ? . . O(7) C(5) 2.840(8) ? . . O(7) C(6) 2.373(8) ? . . O(7) C(8) 3.151(10) ? . 1_556 O(7) C(11) 2.678(9) ? . . O(7) C(14) 2.695(11) ? . . O(8) As(1) 3.046(4) ? . . O(8) O(5) 3.225(5) ? . 2_667 O(8) O(7) 2.238(8) ? . . O(8) C(1) 2.960(9) ? . . O(8) C(5) 3.546(8) ? . . O(8) C(6) 2.334(8) ? . . C(1) O(1) 2.918(7) ? . . C(1) O(5) 3.268(7) ? . 2_667 C(1) O(8) 2.960(9) ? . . C(1) C(3) 3.093(9) ? . . C(1) C(6) 3.181(11) ? . . C(1) C(7) 3.264(8) ? . . C(1) C(13) 3.544(12) ? . . C(2) O(4) 3.143(10) ? . . C(2) O(5) 3.216(10) ? . . C(2) C(4) 2.981(13) ? . . C(2) C(5) 2.977(11) ? . . C(2) C(9) 3.085(12) ? . . C(2) C(11) 3.056(10) ? . . C(3) I(1) 3.543(5) ? . 2_577 C(3) As(2) 2.869(7) ? . . C(3) O(1) 2.385(10) ? . . C(3) O(2) 2.350(8) ? . . C(3) O(3) 3.096(7) ? . . C(3) O(4) 3.419(8) ? . . C(3) C(1) 3.093(9) ? . . C(3) C(5) 3.198(10) ? . . C(3) C(6) 2.967(8) ? . . C(3) C(9) 2.490(9) ? . . C(4) As(1) 2.842(6) ? . . C(4) O(1) 3.479(11) ? . . C(4) O(2) 2.902(9) ? . . C(4) O(3) 2.382(6) ? . . C(4) O(4) 2.321(8) ? . . C(4) C(2) 2.981(13) ? . . C(4) C(5) 2.904(8) ? . . C(4) C(6) 3.244(7) ? . . C(4) C(7) 2.504(12) ? . . C(5) As(1) 2.822(7) ? . . C(5) O(5) 2.382(8) ? . . C(5) O(6) 2.321(9) ? . . C(5) O(7) 2.840(8) ? . . C(5) O(8) 3.546(8) ? . . C(5) C(2) 2.977(11) ? . . C(5) C(3) 3.198(10) ? . . C(5) C(4) 2.904(8) ? . . C(5) C(13) 2.452(9) ? . . C(6) I(1) 3.542(4) ? . . C(6) As(2) 2.897(6) ? . . C(6) O(5) 3.283(9) ? . . C(6) O(5) 3.206(8) ? . 2_667 C(6) O(6) 3.222(9) ? . . C(6) O(7) 2.373(8) ? . . C(6) O(8) 2.334(8) ? . . C(6) C(1) 3.181(11) ? . . C(6) C(3) 2.967(8) ? . . C(6) C(4) 3.244(7) ? . . C(6) C(11) 2.501(11) ? . . C(7) As(1) 2.992(6) ? . . C(7) O(3) 3.173(10) ? . . C(7) C(1) 3.264(8) ? . . C(7) C(4) 2.504(12) ? . . C(7) C(8) 2.301(11) ? . . C(7) C(9) 3.001(12) ? . . C(8) O(1) 2.617(9) ? . . C(8) O(6) 3.581(9) ? . 1_554 C(8) O(7) 3.151(10) ? . 1_554 C(8) C(7) 2.301(11) ? . . C(9) As(2) 2.918(6) ? . . C(9) O(2) 2.884(10) ? . . C(9) C(2) 3.085(12) ? . . C(9) C(3) 2.490(9) ? . . C(9) C(7) 3.001(12) ? . . C(9) C(10) 2.361(11) ? . . C(10) O(3) 2.666(11) ? . . C(10) O(4) 3.495(10) ? . 2_676 C(10) C(9) 2.361(11) ? . . C(11) As(2) 2.912(6) ? . . C(11) O(7) 2.678(9) ? . . C(11) C(2) 3.056(10) ? . . C(11) C(6) 2.501(11) ? . . C(11) C(12) 2.356(13) ? . . C(11) C(13) 2.935(11) ? . . C(12) O(1) 3.469(9) ? . 2_667 C(12) O(5) 2.651(10) ? . . C(12) C(11) 2.356(13) ? . . C(13) As(1) 3.021(6) ? . . C(13) O(5) 3.558(9) ? . . C(13) O(5) 2.999(8) ? . 2_667 C(13) O(6) 3.481(10) ? . . C(13) C(1) 3.544(12) ? . . C(13) C(5) 2.452(9) ? . . C(13) C(11) 2.935(11) ? . . C(13) C(14) 2.378(11) ? . . C(14) O(1) 3.572(13) ? . 2_567 C(14) O(7) 2.695(11) ? . . C(14) C(13) 2.378(11) ? . . Pt(1) H(3) 3.495 ? . . Pt(1) H(3) 3.495 ? . 2_577 I(1) H(5) 3.181 ? . 2_677 I(1) H(11) 3.393 ? . 1_456 As(1) H(1) 2.407 ? . . As(1) H(2) 2.411 ? . . As(1) H(3) 2.407 ? . . As(2) H(4) 2.427 ? . . As(2) H(5) 2.441 ? . . As(2) H(5) 3.168 ? . 2_677 As(2) H(6) 2.439 ? . . As(2) H(14) 3.390 ? . 2_677 O(1) H(2) 2.194 ? . . O(1) H(3) 3.207 ? . . O(1) H(7) 2.934 ? . . O(1) H(7) 3.144 ? . 2_666 O(1) H(8) 3.476 ? . . O(1) H(9) 2.273 ? . . O(1) H(13) 2.812 ? . 2_667 O(1) H(15) 3.292 ? . 2_667 O(1) H(16) 3.198 ? . 2_567 O(1) H(17) 3.061 ? . 2_567 O(2) H(7) 1.973 ? . . O(2) H(8) 1.966 ? . . O(2) H(9) 1.964 ? . . O(2) H(11) 2.791 ? . 2_676 O(2) H(13) 3.220 ? . 1_554 O(3) H(6) 3.016 ? . . O(3) H(7) 3.235 ? . 2_666 O(3) H(9) 3.194 ? . 2_666 O(3) H(10) 3.023 ? . . O(3) H(11) 3.506 ? . . O(3) H(12) 2.319 ? . . O(3) H(13) 3.211 ? . 1_554 O(3) H(16) 3.520 ? . 2_667 O(3) H(17) 3.209 ? . 1_654 O(3) H(18) 3.185 ? . 2_667 O(4) H(6) 2.499 ? . . O(4) H(10) 1.956 ? . . O(4) H(11) 1.949 ? . . O(4) H(11) 2.867 ? . 2_676 O(4) H(12) 1.947 ? . . O(4) H(14) 2.805 ? . 2_677 O(5) H(1) 3.366 ? . 1_655 O(5) H(1) 3.143 ? . 2_667 O(5) H(2) 2.777 ? . 2_667 O(5) H(3) 3.214 ? . 1_655 O(5) H(4) 2.389 ? . . O(5) H(13) 2.970 ? . . O(5) H(14) 3.508 ? . . O(5) H(15) 2.316 ? . . O(6) H(4) 3.250 ? . . O(6) H(5) 3.464 ? . 2_677 O(6) H(7) 3.260 ? . 1_556 O(6) H(8) 3.057 ? . 1_556 O(6) H(13) 1.983 ? . . O(6) H(14) 1.994 ? . . O(6) H(15) 1.998 ? . . O(7) H(7) 2.755 ? . 1_556 O(7) H(8) 2.935 ? . 1_556 O(7) H(9) 3.256 ? . 1_556 O(7) H(16) 2.999 ? . . O(7) H(17) 3.556 ? . . O(7) H(18) 2.394 ? . . O(8) H(1) 2.276 ? . . O(8) H(2) 3.443 ? . . O(8) H(2) 3.530 ? . 2_567 O(8) H(4) 3.587 ? . 2_667 O(8) H(15) 3.540 ? . 1_455 O(8) H(16) 1.996 ? . . O(8) H(17) 1.986 ? . . O(8) H(18) 1.992 ? . . C(1) H(1) 3.024 ? . 2_567 C(1) H(2) 3.453 ? . 2_567 C(1) H(4) 3.181 ? . 1_455 C(1) H(15) 3.313 ? . 1_455 C(1) H(16) 3.371 ? . 2_567 C(2) H(3) 2.844 ? . 1_655 C(2) H(10) 3.483 ? . . C(2) H(16) 3.224 ? . 2_667 C(3) H(2) 2.999 ? . . C(3) H(3) 3.507 ? . . C(4) H(4) 3.345 ? . . C(4) H(6) 2.868 ? . . C(5) H(4) 2.767 ? . . C(5) H(5) 3.549 ? . . C(6) H(1) 3.183 ? . . C(6) H(2) 3.488 ? . . C(7) H(2) 2.825 ? . . C(7) H(3) 3.501 ? . . C(7) H(7) 2.732 ? . . C(7) H(7) 3.453 ? . 2_666 C(7) H(8) 3.046 ? . . C(7) H(9) 2.367 ? . . C(8) H(13) 2.958 ? . 1_554 C(8) H(18) 3.169 ? . 1_554 C(9) H(4) 3.530 ? . . C(9) H(6) 2.515 ? . . C(9) H(10) 2.792 ? . . C(9) H(11) 3.102 ? . . C(9) H(11) 3.307 ? . 2_676 C(9) H(12) 2.424 ? . . C(10) H(6) 3.012 ? . . C(10) H(11) 3.527 ? . 2_676 C(10) H(14) 3.252 ? . 1_554 C(11) H(4) 2.501 ? . . C(11) H(5) 3.429 ? . . C(11) H(13) 2.774 ? . . C(11) H(14) 3.103 ? . . C(11) H(15) 2.424 ? . . C(12) H(7) 3.186 ? . 1_556 C(12) H(8) 3.433 ? . 1_556 C(12) H(12) 3.155 ? . 1_556 C(12) H(17) 3.449 ? . 1_655 C(13) H(1) 3.133 ? . . C(13) H(8) 3.433 ? . 1_556 C(13) H(16) 2.810 ? . . C(13) H(17) 3.111 ? . . C(13) H(18) 2.455 ? . . C(14) H(1) 3.254 ? . . C(14) H(2) 3.376 ? . 2_567 C(14) H(4) 3.473 ? . 2_667 C(14) H(9) 3.555 ? . 1_556 C(14) H(12) 3.555 ? . 1_456 H(1) As(1) 2.407 ? . . H(1) O(5) 3.366 ? . 1_455 H(1) O(5) 3.143 ? . 2_667 H(1) O(8) 2.276 ? . . H(1) C(1) 3.024 ? . 2_567 H(1) C(6) 3.183 ? . . H(1) C(13) 3.133 ? . . H(1) C(14) 3.254 ? . . H(1) H(1) 2.623 ? . 2_567 H(1) H(2) 1.551 ? . . H(1) H(2) 2.693 ? . 2_567 H(1) H(3) 1.551 ? . . H(1) H(3) 3.311 ? . 2_567 H(1) H(4) 3.479 ? . 1_455 H(1) H(15) 2.714 ? . 1_455 H(1) H(16) 3.401 ? . . H(1) H(17) 3.338 ? . . H(2) As(1) 2.411 ? . . H(2) O(1) 2.194 ? . . H(2) O(5) 2.777 ? . 2_667 H(2) O(8) 3.443 ? . . H(2) O(8) 3.530 ? . 2_567 H(2) C(1) 3.453 ? . 2_567 H(2) C(3) 2.999 ? . . H(2) C(6) 3.488 ? . . H(2) C(7) 2.825 ? . . H(2) C(14) 3.376 ? . 2_567 H(2) H(1) 1.551 ? . . H(2) H(1) 2.693 ? . 2_567 H(2) H(2) 3.527 ? . 2_567 H(2) H(3) 1.551 ? . . H(2) H(4) 3.516 ? . 1_455 H(2) H(15) 3.036 ? . 2_667 H(2) H(16) 2.920 ? . 2_567 H(2) H(17) 3.265 ? . 2_567 H(3) Pt(1) 3.495 ? . . H(3) As(1) 2.407 ? . . H(3) O(1) 3.207 ? . . H(3) O(5) 3.214 ? . 1_455 H(3) C(2) 2.844 ? . 1_455 H(3) C(3) 3.507 ? . . H(3) C(7) 3.501 ? . . H(3) H(1) 1.551 ? . . H(3) H(1) 3.311 ? . 2_567 H(3) H(2) 1.551 ? . . H(3) H(4) 2.276 ? . 1_455 H(3) H(5) 2.701 ? . 1_455 H(3) H(6) 3.154 ? . 1_455 H(3) H(15) 3.075 ? . 1_455 H(3) H(16) 2.954 ? . 2_567 H(4) As(2) 2.427 ? . . H(4) O(5) 2.389 ? . . H(4) O(6) 3.250 ? . . H(4) O(8) 3.587 ? . 2_667 H(4) C(1) 3.181 ? . 1_655 H(4) C(4) 3.345 ? . . H(4) C(5) 2.767 ? . . H(4) C(9) 3.530 ? . . H(4) C(11) 2.501 ? . . H(4) C(14) 3.473 ? . 2_667 H(4) H(1) 3.479 ? . 1_655 H(4) H(2) 3.516 ? . 1_655 H(4) H(3) 2.276 ? . 1_655 H(4) H(5) 1.551 ? . . H(4) H(6) 1.551 ? . . H(4) H(15) 3.374 ? . . H(4) H(16) 2.701 ? . 2_667 H(5) I(1) 3.181 ? . 2_677 H(5) As(2) 2.441 ? . . H(5) As(2) 3.168 ? . 2_677 H(5) O(6) 3.464 ? . 2_677 H(5) C(5) 3.549 ? . . H(5) C(11) 3.429 ? . . H(5) H(3) 2.701 ? . 1_655 H(5) H(4) 1.551 ? . . H(5) H(6) 1.551 ? . . H(6) As(2) 2.439 ? . . H(6) O(3) 3.016 ? . . H(6) O(4) 2.499 ? . . H(6) C(4) 2.868 ? . . H(6) C(9) 2.515 ? . . H(6) C(10) 3.012 ? . . H(6) H(3) 3.154 ? . 1_655 H(6) H(4) 1.551 ? . . H(6) H(5) 1.551 ? . . H(6) H(10) 2.602 ? . . H(6) H(12) 3.509 ? . . H(6) H(16) 2.874 ? . 2_667 H(7) O(1) 2.934 ? . . H(7) O(1) 3.144 ? . 2_666 H(7) O(2) 1.973 ? . . H(7) O(3) 3.235 ? . 2_666 H(7) O(6) 3.260 ? . 1_554 H(7) O(7) 2.755 ? . 1_554 H(7) C(7) 2.732 ? . . H(7) C(7) 3.453 ? . 2_666 H(7) C(12) 3.186 ? . 1_554 H(7) H(7) 3.501 ? . 2_666 H(7) H(8) 1.551 ? . . H(7) H(9) 1.551 ? . . H(7) H(13) 2.404 ? . 1_554 H(7) H(18) 3.343 ? . 1_554 H(8) O(1) 3.476 ? . . H(8) O(2) 1.966 ? . . H(8) O(6) 3.057 ? . 1_554 H(8) O(7) 2.935 ? . 1_554 H(8) C(7) 3.046 ? . . H(8) C(12) 3.433 ? . 1_554 H(8) C(13) 3.433 ? . 1_554 H(8) H(7) 1.551 ? . . H(8) H(9) 1.551 ? . . H(8) H(10) 3.591 ? . 2_676 H(8) H(11) 3.314 ? . 2_676 H(8) H(13) 2.956 ? . 1_554 H(8) H(18) 3.068 ? . 1_554 H(9) O(1) 2.273 ? . . H(9) O(2) 1.964 ? . . H(9) O(3) 3.194 ? . 2_666 H(9) O(7) 3.256 ? . 1_554 H(9) C(7) 2.367 ? . . H(9) C(14) 3.555 ? . 1_554 H(9) H(7) 1.551 ? . . H(9) H(8) 1.551 ? . . H(9) H(16) 3.422 ? . 2_567 H(9) H(17) 3.415 ? . 2_567 H(9) H(18) 2.616 ? . 1_554 H(10) O(3) 3.023 ? . . H(10) O(4) 1.956 ? . . H(10) C(2) 3.483 ? . . H(10) C(9) 2.792 ? . . H(10) H(6) 2.602 ? . . H(10) H(8) 3.591 ? . 2_676 H(10) H(11) 1.551 ? . . H(10) H(12) 1.551 ? . . H(11) I(1) 3.393 ? . 1_654 H(11) O(2) 2.791 ? . 2_676 H(11) O(3) 3.506 ? . . H(11) O(4) 1.949 ? . . H(11) O(4) 2.867 ? . 2_676 H(11) C(9) 3.102 ? . . H(11) C(9) 3.307 ? . 2_676 H(11) C(10) 3.527 ? . 2_676 H(11) H(8) 3.314 ? . 2_676 H(11) H(10) 1.551 ? . . H(11) H(11) 3.338 ? . 2_676 H(11) H(12) 1.551 ? . . H(11) H(14) 3.144 ? . 1_554 H(11) H(14) 3.415 ? . 2_677 H(12) O(3) 2.319 ? . . H(12) O(4) 1.947 ? . . H(12) C(9) 2.424 ? . . H(12) C(12) 3.155 ? . 1_554 H(12) C(14) 3.555 ? . 1_654 H(12) H(6) 3.509 ? . . H(12) H(10) 1.551 ? . . H(12) H(11) 1.551 ? . . H(12) H(13) 3.012 ? . 1_554 H(12) H(14) 2.601 ? . 1_554 H(12) H(15) 3.386 ? . 1_554 H(12) H(17) 2.781 ? . 1_654 H(13) O(1) 2.812 ? . 2_667 H(13) O(2) 3.220 ? . 1_556 H(13) O(3) 3.211 ? . 1_556 H(13) O(5) 2.970 ? . . H(13) O(6) 1.983 ? . . H(13) C(8) 2.958 ? . 1_556 H(13) C(11) 2.774 ? . . H(13) H(7) 2.404 ? . 1_556 H(13) H(8) 2.956 ? . 1_556 H(13) H(12) 3.012 ? . 1_556 H(13) H(14) 1.551 ? . . H(13) H(15) 1.551 ? . . H(13) H(17) 3.215 ? . 1_655 H(14) As(2) 3.390 ? . 2_677 H(14) O(4) 2.805 ? . 2_677 H(14) O(5) 3.508 ? . . H(14) O(6) 1.994 ? . . H(14) C(10) 3.252 ? . 1_556 H(14) C(11) 3.103 ? . . H(14) H(11) 3.144 ? . 1_556 H(14) H(11) 3.415 ? . 2_677 H(14) H(12) 2.601 ? . 1_556 H(14) H(13) 1.551 ? . . H(14) H(15) 1.551 ? . . H(14) H(17) 3.588 ? . 1_655 H(15) O(1) 3.292 ? . 2_667 H(15) O(5) 2.316 ? . . H(15) O(6) 1.998 ? . . H(15) O(8) 3.540 ? . 1_655 H(15) C(1) 3.313 ? . 1_655 H(15) C(11) 2.424 ? . . H(15) H(1) 2.714 ? . 1_655 H(15) H(2) 3.036 ? . 2_667 H(15) H(3) 3.075 ? . 1_655 H(15) H(4) 3.374 ? . . H(15) H(12) 3.386 ? . 1_556 H(15) H(13) 1.551 ? . . H(15) H(14) 1.551 ? . . H(15) H(17) 3.013 ? . 1_655 H(16) O(1) 3.198 ? . 2_567 H(16) O(3) 3.520 ? . 2_667 H(16) O(7) 2.999 ? . . H(16) O(8) 1.996 ? . . H(16) C(1) 3.371 ? . 2_567 H(16) C(2) 3.224 ? . 2_667 H(16) C(13) 2.810 ? . . H(16) H(1) 3.401 ? . . H(16) H(2) 2.920 ? . 2_567 H(16) H(3) 2.954 ? . 2_567 H(16) H(4) 2.701 ? . 2_667 H(16) H(6) 2.874 ? . 2_667 H(16) H(9) 3.422 ? . 2_567 H(16) H(17) 1.551 ? . . H(16) H(18) 1.551 ? . . H(17) O(1) 3.061 ? . 2_567 H(17) O(3) 3.209 ? . 1_456 H(17) O(7) 3.556 ? . . H(17) O(8) 1.986 ? . . H(17) C(12) 3.449 ? . 1_455 H(17) C(13) 3.111 ? . . H(17) H(1) 3.338 ? . . H(17) H(2) 3.265 ? . 2_567 H(17) H(9) 3.415 ? . 2_567 H(17) H(12) 2.781 ? . 1_456 H(17) H(13) 3.215 ? . 1_455 H(17) H(14) 3.588 ? . 1_455 H(17) H(15) 3.013 ? . 1_455 H(17) H(16) 1.551 ? . . H(17) H(18) 1.551 ? . . H(18) O(3) 3.185 ? . 2_667 H(18) O(7) 2.394 ? . . H(18) O(8) 1.992 ? . . H(18) C(8) 3.169 ? . 1_556 H(18) C(13) 2.455 ? . . H(18) H(7) 3.343 ? . 1_556 H(18) H(8) 3.068 ? . 1_556 H(18) H(9) 2.616 ? . 1_556 H(18) H(16) 1.551 ? . . H(18) H(17) 1.551 ? . . #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== #===END data_General _audit_creation_date 2014-02-26 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Kensuke Naka' _publ_contact_author_email 'kenaka@kit.ac.jp' _publ_contact_author_fax '+81-75-724-7534' _publ_contact_author_phone '+81-75-724-7534' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. SHELX97 Rigaku (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data__beta-phase of trans-PtI2(cis-DHDAMe)2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H36 As4 I2 O16 Pt' _chemical_formula_moiety 'C28 H36 As4 I2 O16 Pt' _chemical_formula_weight 1377.17 _chemical_melting_point ? _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' #============================================================================== # CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3:H' _symmetry_space_group_name_Hall '-R 3' _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-Y,+X-Y,+Z' 3 '-X+Y,-X,+Z' 4 '-X,-Y,-Z' 5 '+Y,-X+Y,-Z' 6 '+X-Y,+X,-Z' 7 '2/3+X,1/3+Y,1/3+Z' 8 '2/3-Y,1/3+X-Y,1/3+Z' 9 '2/3-X+Y,1/3-X,1/3+Z' 10 '2/3-X,1/3-Y,1/3-Z' 11 '2/3+Y,1/3-X+Y,1/3-Z' 12 '2/3+X-Y,1/3+X,1/3-Z' 13 '1/3+X,2/3+Y,2/3+Z' 14 '1/3-Y,2/3+X-Y,2/3+Z' 15 '1/3-X+Y,2/3-X,2/3+Z' 16 '1/3-X,2/3-Y,2/3-Z' 17 '1/3+Y,2/3-X+Y,2/3-Z' 18 '1/3+X-Y,2/3+X,2/3-Z' #------------------------------------------------------------------------------ _cell_length_a 36.9198(19) _cell_length_b 36.9198(19) _cell_length_c 8.22428(19) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 _cell_volume 9708.4(8) _cell_formula_units_Z 9 _cell_measurement_reflns_used 21187 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.45 _cell_measurement_temperature 296 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.040 _exptl_crystal_density_diffrn 2.120 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5832.00 _exptl_absorpt_coefficient_mu 7.776 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.481 _exptl_absorpt_correction_T_max 0.733 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 296 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 32072 _diffrn_reflns_av_R_equivalents 0.0910 _diffrn_reflns_theta_max 27.44 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min -47 _diffrn_reflns_limit_k_max 47 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4927 _reflns_number_gt 3467 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0440 _refine_ls_wR_factor_ref 0.0864 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4927 _refine_ls_number_parameters 232 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0307P)^2^+70.5378P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.950 _refine_diff_density_min -0.660 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'As' 'As' 0.0499 2.0058 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'I' 'I' -0.4742 1.8119 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Pt' 'Pt' -1.7033 8.3905 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.5000 0.0000 0.5000 0.03718(11) Uani 1.0 9 d . . . I1 I 0.56090(2) 0.03916(2) 0.70615(6) 0.05600(16) Uani 1.0 18 d . . . As4 As 0.48688(2) 0.09404(2) 0.71858(8) 0.04299(19) Uani 1.0 18 d . . . As5 As 0.51163(2) 0.06318(2) 0.36863(8) 0.03998(17) Uani 1.0 18 d . . . O1 O 0.5944(3) 0.1512(3) 0.2465(9) 0.129(4) Uani 1.0 18 d . . . O2 O 0.62429(16) 0.15535(19) 0.4825(7) 0.0705(17) Uani 1.0 18 d . . . O3 O 0.5818(3) 0.20217(19) 0.6144(8) 0.083(2) Uani 1.0 18 d . . . O4 O 0.57736(18) 0.16525(18) 0.8334(7) 0.0710(17) Uani 1.0 18 d . . . O5 O 0.38952(16) 0.05893(18) 0.6589(7) 0.0639(15) Uani 1.0 18 d . . . O6 O 0.40432(16) 0.10244(15) 0.4494(6) 0.0514(13) Uani 1.0 18 d . . . O7 O 0.45483(17) 0.0814(2) 0.1039(7) 0.0767(19) Uani 1.0 18 d . . . O8 O 0.39726(15) 0.03856(14) 0.2444(6) 0.0468(12) Uani 1.0 18 d . . . C1 C 0.5273(3) 0.0673(3) 0.1422(8) 0.062(3) Uani 1.0 18 d . . . C2 C 0.4784(3) 0.1400(3) 0.7935(9) 0.061(3) Uani 1.0 18 d . . . C3 C 0.5512(2) 0.1158(3) 0.4707(9) 0.0445(17) Uani 1.0 18 d . . . C4 C 0.5404(2) 0.1282(2) 0.6048(8) 0.0415(16) Uani 1.0 18 d . . . C5 C 0.4530(2) 0.0806(2) 0.5200(8) 0.0368(15) Uani 1.0 18 d . . . C6 C 0.4621(2) 0.0689(2) 0.3802(8) 0.0385(16) Uani 1.0 18 d . . . C7 C 0.5921(3) 0.1427(3) 0.3861(10) 0.056(2) Uani 1.0 18 d . . . C8 C 0.6646(3) 0.1839(4) 0.4130(13) 0.089(4) Uani 1.0 18 d . . . C9 C 0.5693(3) 0.1696(3) 0.6818(10) 0.0513(19) Uani 1.0 18 d . . . C10 C 0.6058(3) 0.2033(3) 0.9171(11) 0.087(3) Uani 1.0 18 d . . . C11 C 0.4121(3) 0.0792(3) 0.5503(8) 0.0420(16) Uani 1.0 18 d . . . C12 C 0.3621(3) 0.0957(3) 0.4628(11) 0.064(3) Uani 1.0 18 d . . . C13 C 0.4380(3) 0.0629(3) 0.2275(9) 0.0448(17) Uani 1.0 18 d . . . C14 C 0.3721(3) 0.0379(3) 0.1093(9) 0.060(2) Uani 1.0 18 d . . . H1A H 0.5553 0.0720 0.1340 0.0746 Uiso 1.0 18 calc R . . H1B H 0.5260 0.0903 0.0928 0.0746 Uiso 1.0 18 calc R . . H1C H 0.5084 0.0418 0.0872 0.0746 Uiso 1.0 18 calc R . . H2A H 0.4491 0.1296 0.8108 0.0730 Uiso 1.0 18 calc R . . H2B H 0.4886 0.1616 0.7126 0.0730 Uiso 1.0 18 calc R . . H2C H 0.4933 0.1512 0.8934 0.0730 Uiso 1.0 18 calc R . . H8A H 0.6695 0.1711 0.3204 0.1069 Uiso 1.0 18 calc R . . H8B H 0.6861 0.1905 0.4927 0.1069 Uiso 1.0 18 calc R . . H8C H 0.6652 0.2091 0.3797 0.1069 Uiso 1.0 18 calc R . . H10A H 0.5907 0.2163 0.9584 0.1049 Uiso 1.0 18 calc R . . H10B H 0.6270 0.2220 0.8429 0.1049 Uiso 1.0 18 calc R . . H10C H 0.6187 0.1970 1.0057 0.1049 Uiso 1.0 18 calc R . . H12A H 0.3546 0.0939 0.5755 0.0764 Uiso 1.0 18 calc R . . H12B H 0.3430 0.0702 0.4087 0.0764 Uiso 1.0 18 calc R . . H12C H 0.3610 0.1186 0.4131 0.0764 Uiso 1.0 18 calc R . . H14A H 0.3823 0.0320 0.0110 0.0715 Uiso 1.0 18 calc R . . H14B H 0.3738 0.0646 0.1001 0.0715 Uiso 1.0 18 calc R . . H14C H 0.3436 0.0165 0.1266 0.0715 Uiso 1.0 18 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.0410(3) 0.0457(3) 0.03165(17) 0.0267(2) -0.00060(16) -0.00011(16) I1 0.0605(4) 0.0588(4) 0.0549(3) 0.0345(3) -0.0210(3) -0.0099(3) As4 0.0425(5) 0.0503(5) 0.0346(4) 0.0221(4) 0.0025(3) 0.0039(3) As5 0.0439(4) 0.0493(5) 0.0331(4) 0.0280(4) 0.0043(3) 0.0050(3) O1 0.078(5) 0.167(8) 0.062(5) 0.001(5) 0.011(4) 0.043(5) O2 0.039(4) 0.090(5) 0.068(4) 0.022(4) 0.005(3) 0.016(4) O3 0.113(6) 0.051(4) 0.069(4) 0.028(4) -0.009(4) 0.001(4) O4 0.073(4) 0.060(4) 0.061(4) 0.019(4) -0.022(3) -0.003(3) O5 0.047(4) 0.079(4) 0.065(4) 0.031(3) 0.018(3) 0.023(3) O6 0.055(4) 0.050(4) 0.059(3) 0.033(3) -0.002(3) 0.004(3) O7 0.056(4) 0.122(6) 0.045(3) 0.039(4) 0.004(3) 0.029(4) O8 0.042(3) 0.046(3) 0.047(3) 0.017(3) -0.011(3) 0.001(3) C1 0.078(6) 0.089(7) 0.038(4) 0.056(6) 0.014(4) 0.011(4) C2 0.063(6) 0.067(6) 0.055(5) 0.034(5) 0.002(4) -0.013(4) C3 0.041(4) 0.043(5) 0.051(4) 0.022(4) -0.001(4) 0.006(4) C4 0.038(4) 0.042(4) 0.045(4) 0.020(4) 0.000(4) 0.006(4) C5 0.032(4) 0.041(4) 0.039(4) 0.020(4) 0.003(3) 0.006(3) C6 0.044(4) 0.039(4) 0.035(4) 0.023(4) -0.002(3) 0.006(3) C7 0.045(5) 0.066(6) 0.049(5) 0.021(5) 0.009(4) 0.009(4) C8 0.038(5) 0.100(8) 0.111(8) 0.021(6) 0.008(6) 0.011(7) C9 0.047(5) 0.054(5) 0.055(5) 0.027(5) 0.005(4) -0.002(4) C10 0.081(8) 0.079(7) 0.077(7) 0.022(6) -0.025(6) -0.013(6) C11 0.040(4) 0.045(5) 0.041(4) 0.021(4) -0.007(4) -0.003(4) C12 0.058(6) 0.063(6) 0.087(6) 0.043(5) -0.005(5) 0.001(5) C13 0.050(5) 0.049(5) 0.040(4) 0.028(4) -0.001(4) 0.004(4) C14 0.055(5) 0.053(5) 0.062(5) 0.021(5) -0.018(4) -0.006(4) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt1 I1 2.6018(6) yes . . Pt1 I1 2.6018(6) yes . 4_656 Pt1 As5 2.4065(8) yes . . Pt1 As5 2.4065(8) yes . 4_656 As4 C2 1.972(11) yes . . As4 C4 1.969(7) yes . . As4 C5 1.964(7) yes . . As5 C1 1.934(7) yes . . As5 C3 1.944(7) yes . . As5 C6 1.945(9) yes . . O1 C7 1.182(11) yes . . O2 C7 1.304(10) yes . . O2 C8 1.445(10) yes . . O3 C9 1.187(11) yes . . O4 C9 1.310(10) yes . . O4 C10 1.440(10) yes . . O5 C11 1.195(8) yes . . O6 C11 1.324(11) yes . . O6 C12 1.454(12) yes . . O7 C13 1.208(9) yes . . O8 C13 1.319(9) yes . . O8 C14 1.439(10) yes . . C3 C4 1.327(11) yes . . C3 C7 1.503(10) yes . . C4 C9 1.500(10) yes . . C5 C6 1.328(10) yes . . C5 C11 1.507(12) yes . . C6 C13 1.490(10) yes . . C1 H1A 0.960 no . . C1 H1B 0.960 no . . C1 H1C 0.960 no . . C2 H2A 0.960 no . . C2 H2B 0.960 no . . C2 H2C 0.960 no . . C8 H8A 0.960 no . . C8 H8B 0.960 no . . C8 H8C 0.960 no . . C10 H10A 0.960 no . . C10 H10B 0.960 no . . C10 H10C 0.960 no . . C12 H12A 0.960 no . . C12 H12B 0.960 no . . C12 H12C 0.960 no . . C14 H14A 0.960 no . . C14 H14B 0.960 no . . C14 H14C 0.960 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 I1 Pt1 I1 180.00(4) yes . . 4_656 I1 Pt1 As5 93.91(3) yes . . . I1 Pt1 As5 86.09(3) yes . . 4_656 I1 Pt1 As5 86.09(3) yes 4_656 . . I1 Pt1 As5 93.91(3) yes 4_656 . 4_656 As5 Pt1 As5 180.00(4) yes . . 4_656 C2 As4 C4 97.9(4) yes . . . C2 As4 C5 97.0(4) yes . . . C4 As4 C5 94.3(3) yes . . . Pt1 As5 C1 114.3(4) yes . . . Pt1 As5 C3 117.2(3) yes . . . Pt1 As5 C6 111.22(19) yes . . . C1 As5 C3 106.9(3) yes . . . C1 As5 C6 107.4(4) yes . . . C3 As5 C6 98.4(4) yes . . . C7 O2 C8 116.2(7) yes . . . C9 O4 C10 115.7(7) yes . . . C11 O6 C12 113.7(6) yes . . . C13 O8 C14 115.9(6) yes . . . As5 C3 C4 119.9(5) yes . . . As5 C3 C7 117.7(6) yes . . . C4 C3 C7 122.3(6) yes . . . As4 C4 C3 123.5(5) yes . . . As4 C4 C9 115.3(6) yes . . . C3 C4 C9 121.2(6) yes . . . As4 C5 C6 124.7(7) yes . . . As4 C5 C11 111.8(5) yes . . . C6 C5 C11 123.0(7) yes . . . As5 C6 C5 118.8(6) yes . . . As5 C6 C13 117.8(6) yes . . . C5 C6 C13 123.2(9) yes . . . O1 C7 O2 124.5(7) yes . . . O1 C7 C3 122.6(8) yes . . . O2 C7 C3 113.0(7) yes . . . O3 C9 O4 124.9(7) yes . . . O3 C9 C4 123.6(8) yes . . . O4 C9 C4 111.5(7) yes . . . O5 C11 O6 124.4(9) yes . . . O5 C11 C5 121.2(8) yes . . . O6 C11 C5 114.4(6) yes . . . O7 C13 O8 124.2(7) yes . . . O7 C13 C6 121.7(6) yes . . . O8 C13 C6 113.9(6) yes . . . As5 C1 H1A 109.472 no . . . As5 C1 H1B 109.465 no . . . As5 C1 H1C 109.463 no . . . H1A C1 H1B 109.475 no . . . H1A C1 H1C 109.482 no . . . H1B C1 H1C 109.470 no . . . As4 C2 H2A 109.454 no . . . As4 C2 H2B 109.473 no . . . As4 C2 H2C 109.463 no . . . H2A C2 H2B 109.473 no . . . H2A C2 H2C 109.480 no . . . H2B C2 H2C 109.485 no . . . O2 C8 H8A 109.473 no . . . O2 C8 H8B 109.479 no . . . O2 C8 H8C 109.484 no . . . H8A C8 H8B 109.456 no . . . H8A C8 H8C 109.468 no . . . H8B C8 H8C 109.467 no . . . O4 C10 H10A 109.456 no . . . O4 C10 H10B 109.470 no . . . O4 C10 H10C 109.486 no . . . H10A C10 H10B 109.454 no . . . H10A C10 H10C 109.460 no . . . H10B C10 H10C 109.501 no . . . O6 C12 H12A 109.472 no . . . O6 C12 H12B 109.464 no . . . O6 C12 H12C 109.473 no . . . H12A C12 H12B 109.474 no . . . H12A C12 H12C 109.477 no . . . H12B C12 H12C 109.468 no . . . O8 C14 H14A 109.477 no . . . O8 C14 H14B 109.457 no . . . O8 C14 H14C 109.477 no . . . H14A C14 H14B 109.469 no . . . H14A C14 H14C 109.477 no . . . H14B C14 H14C 109.471 no . . . 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 _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C2 As4 C4 C3 -145.6(7) no . . . . C2 As4 C4 C9 35.4(6) no . . . . C2 As4 C5 C6 143.2(5) no . . . . C2 As4 C5 C11 -44.6(5) no . . . . C4 As4 C5 C6 44.7(6) no . . . . C4 As4 C5 C11 -143.1(5) no . . . . C5 As4 C4 C3 -47.9(7) no . . . . C5 As4 C4 C9 133.1(6) no . . . . Pt1 As5 C3 C4 -74.4(7) no . . . . Pt1 As5 C3 C7 109.9(5) no . . . . Pt1 As5 C6 C5 75.8(5) no . . . . Pt1 As5 C6 C13 -108.5(4) no . . . . C1 As5 C3 C4 155.9(7) no . . . . C1 As5 C3 C7 -19.8(8) no . . . . C1 As5 C6 C5 -158.6(5) no . . . . C1 As5 C6 C13 17.2(5) no . . . . C3 As5 C6 C5 -47.8(5) no . . . . C3 As5 C6 C13 128.0(4) no . . . . C6 As5 C3 C4 44.7(7) no . . . . C6 As5 C3 C7 -130.9(6) no . . . . C8 O2 C7 O1 4.4(15) no . . . . C8 O2 C7 C3 -175.5(8) no . . . . C10 O4 C9 O3 -4.3(15) no . . . . C10 O4 C9 C4 178.5(8) no . . . . C12 O6 C11 O5 -10.3(10) no . . . . C12 O6 C11 C5 170.7(6) no . . . . C14 O8 C13 O7 -5.9(13) no . . . . C14 O8 C13 C6 169.1(7) no . . . . As5 C3 C4 As4 4.2(11) no . . . . As5 C3 C4 C9 -176.9(5) no . . . . As5 C3 C7 O1 49.3(13) no . . . . As5 C3 C7 O2 -130.7(7) no . . . . C4 C3 C7 O1 -126.3(10) no . . . . C4 C3 C7 O2 53.7(13) no . . . . C7 C3 C4 As4 179.7(7) no . . . . C7 C3 C4 C9 -1.4(14) no . . . . As4 C4 C9 O3 -121.3(8) no . . . . As4 C4 C9 O4 56.0(10) no . . . . C3 C4 C9 O3 59.7(14) no . . . . C3 C4 C9 O4 -123.0(9) no . . . . As4 C5 C6 As5 1.6(8) no . . . . As4 C5 C6 C13 -173.9(4) no . . . . As4 C5 C11 O5 -51.1(8) no . . . . As4 C5 C11 O6 128.0(5) no . . . . C6 C5 C11 O5 121.3(8) no . . . . C6 C5 C11 O6 -59.7(9) no . . . . C11 C5 C6 As5 -169.7(5) no . . . . C11 C5 C6 C13 14.7(10) no . . . . As5 C6 C13 O7 -51.4(10) no . . . . As5 C6 C13 O8 133.4(6) no . . . . C5 C6 C13 O7 124.2(9) no . . . . C5 C6 C13 O8 -51.0(10) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 I1 C3 3.594(9) no . . As4 As5 3.3849(11) no . . As4 O4 3.191(5) no . . As4 O5 3.191(6) no . . As5 O1 3.313(7) no . . As5 O7 3.316(7) no . . O1 C1 2.965(11) no . . O1 C4 3.418(10) no . . O1 C8 2.633(12) no . . O2 O3 3.056(12) no . . O2 O4 3.478(9) no . . O2 C4 2.917(10) no . . O2 C9 2.856(12) no . . O3 C3 3.038(10) no . . O3 C7 3.054(13) no . . O3 C10 2.635(12) no . . O4 C2 3.305(12) no . . O4 C3 3.376(9) no . . O5 O8 3.533(8) no . . O5 C2 3.336(9) no . . O5 C6 3.404(10) no . . O5 C12 2.615(13) no . . O6 O8 2.803(8) no . . O6 C6 3.008(12) no . . O6 C13 2.971(12) no . . O6 C14 3.477(9) no . . O7 C1 2.985(15) no . . O7 C5 3.422(8) no . . O7 C14 2.645(10) no . . O8 C5 2.930(8) no . . O8 C11 2.839(9) no . . O8 C12 3.478(13) no . . C1 C7 3.292(10) no . . C1 C13 3.293(15) no . . C2 C9 3.104(13) no . . C2 C11 3.088(10) no . . C3 C5 3.205(11) no . . C4 C6 3.197(9) no . . C7 C9 2.907(13) no . . C11 C13 2.984(11) no . . As4 O7 3.333(6) no . 1_556 O1 O4 3.540(10) no . 1_554 O1 C10 3.225(13) no . 1_554 O4 O1 3.540(10) no . 1_556 O5 C14 3.183(10) no . 14_545 O7 As4 3.333(6) no . 1_554 O7 C2 3.175(10) no . 1_554 O7 C8 3.583(15) no . 17_555 O8 C14 3.117(10) no . 9_555 C2 O7 3.175(10) no . 1_556 C8 O7 3.583(15) no . 18_545 C10 O1 3.225(13) no . 1_556 C14 O5 3.183(10) no . 9_554 C14 O8 3.117(10) no . 14_544 I1 H1C 3.2745 no . 4_656 O1 H1A 2.6960 no . . O1 H1B 2.7112 no . . O1 H8A 2.5637 no . . O1 H8B 3.5717 no . . O1 H8C 2.6480 no . . O3 H2B 3.0939 no . . O3 H8C 3.5328 no . . O3 H10A 2.8655 no . . O3 H10B 2.3726 no . . O3 H10C 3.5359 no . . O4 H2B 3.3608 no . . O4 H2C 2.9215 no . . O5 H2A 2.7322 no . . O5 H12A 2.3376 no . . O5 H12B 2.8411 no . . O5 H12C 3.5183 no . . O6 H2A 3.3038 no . . O6 H2B 3.5143 no . . O6 H14B 3.1466 no . . O7 H1B 2.4827 no . . O7 H1C 2.9898 no . . O7 H14A 2.4882 no . . O7 H14B 2.7357 no . . O7 H14C 3.5774 no . . O8 H12B 3.0893 no . . C3 H1A 3.2483 no . . C3 H1B 3.2459 no . . C4 H2B 2.8848 no . . C4 H2C 3.2948 no . . C5 H2A 3.0457 no . . C5 H2B 3.0435 no . . C6 H1B 3.1491 no . . C6 H1C 3.3809 no . . C7 H1A 3.0678 no . . C7 H1B 3.2865 no . . C7 H8A 2.5610 no . . C7 H8B 3.1288 no . . C7 H8C 2.5820 no . . C9 H2B 2.8534 no . . C9 H2C 3.0756 no . . C9 H10A 2.7207 no . . C9 H10B 2.4319 no . . C9 H10C 3.0972 no . . C11 H2A 2.7158 no . . C11 H2B 3.2303 no . . C11 H12A 2.4479 no . . C11 H12B 2.6695 no . . C11 H12C 3.1145 no . . C12 H14B 3.3013 no . . C13 H1B 3.0861 no . . C13 H1C 3.2714 no . . C13 H14A 2.5210 no . . C13 H14B 2.6215 no . . C13 H14C 3.1313 no . . C14 H12B 3.1513 no . . H2C H10A 3.2175 no . . H12B H14B 2.8307 no . . H12B H14C 3.0571 no . . H12C H14B 3.4317 no . . Pt1 H12C 3.1786 no . 9_555 Pt1 H12C 3.1786 no . 18_545 I1 H2A 3.3823 no . 18_546 I1 H12A 3.5735 no . 18_546 I1 H14B 3.2034 no . 18_545 As4 H1B 3.4325 no . 1_556 As5 H12C 3.3632 no . 18_545 O1 H2B 3.3721 no . 18_545 O1 H8B 3.0955 no . 17_555 O1 H8C 3.5769 no . 17_555 O1 H10A 3.4235 no . 1_554 O1 H10C 2.4626 no . 1_554 O2 H2C 2.9990 no . 18_546 O3 H8A 3.3188 no . 17_555 O3 H8C 3.1487 no . 17_555 O3 H10B 3.3006 no . 17_556 O3 H10C 3.0440 no . 17_556 O4 H1B 3.2496 no . 1_556 O4 H2B 3.4102 no . 18_546 O4 H8B 3.4960 no . 17_556 O5 H12B 2.7028 no . 9_555 O5 H14A 3.0296 no . 1_556 O5 H14A 2.8262 no . 14_545 O5 H14C 2.8091 no . 9_555 O5 H14C 2.7865 no . 14_545 O6 H1A 3.0491 no . 17_555 O6 H8A 3.3617 no . 17_555 O7 H2A 3.0660 no . 1_554 O7 H2C 2.8272 no . 1_554 O7 H8A 3.4266 no . 17_555 O7 H8B 3.0602 no . 17_555 O8 H14A 3.2229 no . 9_555 O8 H14B 2.9666 no . 9_555 O8 H14C 2.6618 no . 9_555 C1 H12C 2.9661 no . 18_545 C2 H8B 3.4646 no . 17_556 C2 H10C 3.5296 no . 17_556 C3 H8A 3.3314 no . 17_555 C4 H8A 3.2303 no . 17_555 C5 H8A 3.1585 no . 17_555 C5 H12B 3.4525 no . 9_555 C6 H8A 3.1984 no . 17_555 C7 H10C 3.5771 no . 1_554 C8 H2C 3.1738 no . 18_546 C8 H10A 3.3864 no . 18_546 C10 H2B 3.2945 no . 18_546 C10 H8B 3.3812 no . 17_556 C10 H10B 3.5668 no . 17_556 C11 H12B 3.3891 no . 9_555 C11 H14C 3.1275 no . 9_555 C12 H1A 2.8632 no . 17_555 C12 H14A 3.1767 no . 14_545 C12 H14C 3.5704 no . 9_555 C13 H8A 3.5427 no . 17_555 C14 H12A 3.4308 no . 9_554 C14 H14A 3.4142 no . 9_555 C14 H14C 3.2839 no . 9_555 C14 H14C 3.2028 no . 14_544 H1A O6 3.0491 no . 18_545 H1A C12 2.8632 no . 18_545 H1A H12A 2.8929 no . 18_545 H1A H12C 2.3358 no . 18_545 H1B As4 3.4325 no . 1_554 H1B O4 3.2496 no . 1_554 H1B H2C 3.4529 no . 1_554 H1B H8B 3.0990 no . 17_555 H1C H1C 3.1735 no . 4_655 H1C H12C 3.1021 no . 18_545 H2A I1 3.3823 no . 17_556 H2A O7 3.0660 no . 1_556 H2A H14A 3.5885 no . 1_556 H2A H14B 3.5324 no . 1_556 H2B O1 3.3721 no . 17_555 H2B O4 3.4102 no . 17_556 H2B C10 3.2945 no . 17_556 H2B H8A 3.0550 no . 17_555 H2B H10B 3.3844 no . 17_556 H2B H10C 2.6988 no . 17_556 H2C O2 2.9990 no . 17_556 H2C O7 2.8272 no . 1_556 H2C C8 3.1738 no . 17_556 H2C H1B 3.4529 no . 1_556 H2C H8B 2.5118 no . 17_556 H2C H10B 3.5902 no . 17_556 H2C H10C 3.5766 no . 17_556 H8A O3 3.3188 no . 18_545 H8A O6 3.3617 no . 18_545 H8A O7 3.4266 no . 18_545 H8A C3 3.3314 no . 18_545 H8A C4 3.2303 no . 18_545 H8A C5 3.1585 no . 18_545 H8A C6 3.1984 no . 18_545 H8A C13 3.5427 no . 18_545 H8A H2B 3.0550 no . 18_545 H8A H10C 3.5968 no . 1_554 H8B O1 3.0955 no . 18_545 H8B O4 3.4960 no . 18_546 H8B O7 3.0602 no . 18_545 H8B C2 3.4646 no . 18_546 H8B C10 3.3812 no . 18_546 H8B H1B 3.0990 no . 18_545 H8B H2C 2.5118 no . 18_546 H8B H10A 2.8100 no . 18_546 H8B H10C 3.4253 no . 18_546 H8C O1 3.5769 no . 18_545 H8C O3 3.1487 no . 18_545 H8C H10A 3.1858 no . 18_546 H8C H10C 3.4415 no . 1_554 H10A O1 3.4235 no . 1_556 H10A C8 3.3864 no . 17_556 H10A H8B 2.8100 no . 17_556 H10A H8C 3.1858 no . 17_556 H10A H10B 2.8166 no . 17_556 H10B O3 3.3006 no . 18_546 H10B C10 3.5668 no . 18_546 H10B H2B 3.3844 no . 18_546 H10B H2C 3.5902 no . 18_546 H10B H10A 2.8166 no . 18_546 H10C O1 2.4626 no . 1_556 H10C O3 3.0440 no . 18_546 H10C C2 3.5296 no . 18_546 H10C C7 3.5771 no . 1_556 H10C H2B 2.6988 no . 18_546 H10C H2C 3.5766 no . 18_546 H10C H8A 3.5968 no . 1_556 H10C H8B 3.4253 no . 17_556 H10C H8C 3.4415 no . 1_556 H12A I1 3.5735 no . 17_556 H12A C14 3.4308 no . 14_545 H12A H1A 2.8929 no . 17_555 H12A H14A 2.6571 no . 14_545 H12B O5 2.7028 no . 14_544 H12B C5 3.4525 no . 14_544 H12B C11 3.3891 no . 14_544 H12B H14A 2.8453 no . 14_545 H12B H14C 2.9396 no . 9_555 H12C Pt1 3.1786 no . 14_544 H12C As5 3.3632 no . 17_555 H12C C1 2.9661 no . 17_555 H12C H1A 2.3358 no . 17_555 H12C H1C 3.1021 no . 17_555 H14A O5 3.0296 no . 1_554 H14A O5 2.8262 no . 9_554 H14A O8 3.2229 no . 14_544 H14A C12 3.1767 no . 9_554 H14A C14 3.4142 no . 14_544 H14A H2A 3.5885 no . 1_554 H14A H12A 2.6571 no . 9_554 H14A H12B 2.8453 no . 9_554 H14A H14C 2.7639 no . 14_544 H14B I1 3.2034 no . 17_555 H14B O8 2.9666 no . 14_544 H14B H2A 3.5324 no . 1_554 H14B H14C 3.4837 no . 14_544 H14C O5 2.7865 no . 9_554 H14C O5 2.8091 no . 14_544 H14C O8 2.6618 no . 14_544 H14C C11 3.1275 no . 14_544 H14C C12 3.5704 no . 14_544 H14C C14 3.2028 no . 9_555 H14C C14 3.2839 no . 14_544 H14C H12B 2.9396 no . 14_544 H14C H14A 2.7639 no . 9_555 H14C H14B 3.4837 no . 9_555 H14C H14C 2.8934 no . 9_555 H14C H14C 2.8934 no . 14_544 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== #===END data_General _audit_creation_date '2012-03-19' _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Kensuke Naka' _publ_contact_author_email 'kenaka@kit.ac.jp' _publ_contact_author_fax '+81-75-724-7534' _publ_contact_author_phone '+81-75-724-7534' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku Americas and Rigaku Corporation. (2007). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku Americas, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M., Polidori, G., and Camalli, M. (1994) J. Appl. Cryst., 27, 435. SIR92 Carruthers, J.R., Rollett,J.S., Betteridge, P.W., Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999) CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data__gamma-phase of trans-PtI2(cis-DHDAMe)2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H36 As4 I2 O16 Pt ' _chemical_formula_moiety 'C28 H36 As4 I2 O16 Pt ' _chemical_formula_weight 1377.17 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '1/2-X,1/2+Y,+Z' 3 '+X,1/2-Y,1/2+Z' 4 '1/2-X,-Y,1/2+Z' 5 '-X,-Y,-Z' 6 '1/2+X,1/2-Y,-Z' 7 '-X,1/2+Y,1/2-Z' 8 '1/2+X,+Y,1/2-Z' #------------------------------------------------------------------------------ _cell_length_a 13.9226(5) _cell_length_b 12.4426(4) _cell_length_c 24.7967(7) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 4295.6(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 52918 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'unknown' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 2.129 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2592.00 _exptl_absorpt_coefficient_mu 7.811 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.266 _exptl_absorpt_correction_T_max 0.310 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_ambient_temperature 298 _diffrn_reflns_number 57350 _diffrn_reflns_av_R_equivalents 0.093 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 30 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4909 _reflns_number_gt 2857 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0317 _refine_ls_wR_factor_ref 0.0639 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2873 _refine_ls_number_parameters 250 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0003Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 2.21 _refine_diff_density_min -0.99 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'O' 'O' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'As' 'As' 0.050 2.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'I' 'I' -0.474 1.812 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Pt' 'Pt' -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt(1) Pt 0.0000 1.0000 0.0000 0.03056(8) Uani 1.00 2 d S . . I(1) I 0.11143(4) 0.86743(5) -0.05146(2) 0.05618(17) Uani 1.00 1 d . . . As(1) As -0.03131(5) 0.85772(6) 0.06293(3) 0.0355(2) Uani 1.00 1 d . . . As(2) As 0.12619(6) 0.98530(6) 0.13603(3) 0.0424(2) Uani 1.00 1 d . . . O(1) O 0.0325(6) 0.6045(6) 0.0691(4) 0.131(3) Uani 1.00 1 d . . . O(2) O 0.1782(5) 0.6463(5) 0.0447(2) 0.102(2) Uani 1.00 1 d . . . O(3) O 0.2463(5) 0.7115(5) 0.1625(2) 0.099(2) Uani 1.00 1 d . . . O(4) O 0.3149(4) 0.8403(4) 0.1135(2) 0.0654(19) Uani 1.00 1 d . . . O(5) O -0.0480(6) 0.9435(5) 0.2561(2) 0.119(3) Uani 1.00 1 d . . . O(6) O -0.0102(4) 1.1026(4) 0.2228(2) 0.0656(19) Uani 1.00 1 d . . . O(7) O -0.2211(6) 0.9477(7) 0.1703(4) 0.163(4) Uani 1.00 1 d . . . O(8) O -0.1837(5) 0.7790(6) 0.1590(2) 0.096(2) Uani 1.00 1 d . . . C(1) C -0.1252(6) 0.7555(6) 0.0377(3) 0.062(2) Uani 1.00 1 d . . . C(2) C 0.1958(6) 0.9829(7) 0.2050(3) 0.068(3) Uani 1.00 1 d . . . C(3) C 0.0852(5) 0.7814(5) 0.0834(2) 0.042(2) Uani 1.00 1 d . . . C(4) C 0.1478(5) 0.8350(5) 0.1141(2) 0.043(2) Uani 1.00 1 d . . . C(5) C -0.0023(5) 0.9566(5) 0.1633(2) 0.0401(19) Uani 1.00 1 d . . . C(6) C -0.0687(5) 0.9046(5) 0.1345(2) 0.041(2) Uani 1.00 1 d . . . C(7) C 0.0987(8) 0.6691(7) 0.0648(3) 0.069(3) Uani 1.00 1 d . . . C(8) C 0.1785(12) 0.5374(8) 0.0171(4) 0.181(7) Uani 1.00 1 d . . . C(9) C 0.2397(6) 0.7865(7) 0.1328(3) 0.053(2) Uani 1.00 1 d . . . C(10) C 0.4085(6) 0.8074(8) 0.1308(3) 0.088(3) Uani 1.00 1 d . . . C(11) C -0.0248(5) 0.9989(7) 0.2193(2) 0.055(2) Uani 1.00 1 d . . . C(12) C -0.0212(7) 1.1526(8) 0.2755(3) 0.102(4) Uani 1.00 1 d . . . C(13) C -0.1677(6) 0.8861(7) 0.1547(3) 0.061(3) Uani 1.00 1 d . . . C(14) C -0.2758(9) 0.7457(12) 0.1838(4) 0.175(7) Uani 1.00 1 d . . . H(1) H -0.1874 0.7782 0.0486 0.074 Uiso 1.00 1 c R . . H(2) H -0.1121 0.6866 0.0525 0.074 Uiso 1.00 1 c R . . H(3) H -0.1225 0.7517 -0.0006 0.074 Uiso 1.00 1 c R . . H(4) H 0.1530 0.9632 0.2332 0.082 Uiso 1.00 1 c R . . H(5) H 0.2219 1.0519 0.2122 0.082 Uiso 1.00 1 c R . . H(6) H 0.2464 0.9317 0.2028 0.082 Uiso 1.00 1 c R . . H(7) H 0.1960 0.4830 0.0421 0.217 Uiso 1.00 1 c R . . H(8) H 0.2228 0.5378 -0.0120 0.217 Uiso 1.00 1 c R . . H(9) H 0.1158 0.5235 0.0038 0.217 Uiso 1.00 1 c R . . H(10) H 0.4255 0.8464 0.1623 0.106 Uiso 1.00 1 c R . . H(11) H 0.4543 0.8209 0.1032 0.106 Uiso 1.00 1 c R . . H(12) H 0.4075 0.7327 0.1388 0.106 Uiso 1.00 1 c R . . H(13) H -0.0859 1.1752 0.2799 0.122 Uiso 1.00 1 c R . . H(14) H 0.0203 1.2131 0.2782 0.122 Uiso 1.00 1 c R . . H(15) H -0.0053 1.1021 0.3028 0.122 Uiso 1.00 1 c R . . H(16) H -0.2670 0.7390 0.2217 0.210 Uiso 1.00 1 c R . . H(17) H -0.2949 0.6784 0.1693 0.210 Uiso 1.00 1 c R . . H(18) H -0.3241 0.7978 0.1767 0.210 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt(1) 0.02972(18) 0.03558(18) 0.02639(16) 0.0025(2) 0.00095(17) -0.00345(19) I(1) 0.0672(4) 0.0589(3) 0.0424(2) 0.0264(3) 0.0137(2) -0.0005(2) As(1) 0.0374(4) 0.0376(4) 0.0314(3) -0.0024(3) 0.0025(3) -0.0022(3) As(2) 0.0405(4) 0.0413(4) 0.0454(4) -0.0028(4) -0.0037(3) 0.0044(3) O(1) 0.100(6) 0.061(5) 0.233(10) 0.020(4) -0.028(6) -0.039(5) O(2) 0.121(6) 0.060(4) 0.126(6) 0.030(4) 0.065(5) 0.007(4) O(3) 0.070(4) 0.114(5) 0.114(5) 0.032(4) 0.010(4) 0.070(4) O(4) 0.045(3) 0.078(4) 0.073(3) 0.015(3) -0.010(3) 0.014(3) O(5) 0.233(9) 0.081(4) 0.042(3) -0.027(6) 0.034(5) -0.003(3) O(6) 0.083(4) 0.056(3) 0.058(3) -0.010(3) 0.014(3) -0.021(2) O(7) 0.111(7) 0.097(6) 0.282(12) 0.029(5) 0.120(8) 0.042(7) O(8) 0.087(5) 0.101(5) 0.101(5) -0.033(4) 0.030(4) -0.019(4) C(1) 0.057(6) 0.062(5) 0.066(5) -0.018(4) 0.000(4) -0.012(4) C(2) 0.069(6) 0.071(6) 0.064(5) -0.004(5) -0.028(4) 0.005(4) C(3) 0.062(5) 0.030(4) 0.034(3) 0.007(3) 0.012(3) 0.002(3) C(4) 0.044(4) 0.045(4) 0.040(3) 0.009(3) 0.003(3) 0.010(3) C(5) 0.051(4) 0.035(3) 0.035(3) 0.001(4) 0.000(3) -0.003(3) C(6) 0.049(4) 0.046(4) 0.028(3) -0.001(3) 0.007(3) 0.002(3) C(7) 0.093(8) 0.044(5) 0.071(6) 0.016(5) 0.002(6) 0.012(4) C(8) 0.36(2) 0.061(7) 0.122(9) 0.088(11) 0.088(13) -0.009(7) C(9) 0.050(5) 0.059(5) 0.051(4) 0.014(4) 0.004(4) 0.015(4) C(10) 0.054(6) 0.116(9) 0.093(7) 0.020(6) -0.011(5) -0.005(6) C(11) 0.073(6) 0.062(5) 0.031(3) -0.002(5) 0.005(3) 0.001(4) C(12) 0.119(10) 0.109(9) 0.078(6) -0.019(7) 0.019(6) -0.059(6) C(13) 0.061(6) 0.058(6) 0.063(5) -0.006(5) 0.025(4) 0.004(4) C(14) 0.137(13) 0.29(2) 0.098(8) -0.139(14) 0.043(8) -0.047(11) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt(1) I(1) 2.5992(5) yes . . Pt(1) I(1) 2.5992(5) yes . 5_575 Pt(1) As(1) 2.3998(7) yes . . Pt(1) As(1) 2.3998(7) yes . 5_575 As(1) C(1) 1.928(8) yes . . As(1) C(3) 1.947(7) yes . . As(1) C(6) 1.940(6) yes . . As(2) C(2) 1.966(7) yes . . As(2) C(4) 1.971(7) yes . . As(2) C(5) 1.946(7) yes . . O(1) C(7) 1.228(13) yes . . O(2) C(7) 1.246(14) yes . . O(2) C(8) 1.518(12) yes . . O(3) C(9) 1.193(10) yes . . O(4) C(9) 1.331(10) yes . . O(4) C(10) 1.432(10) yes . . O(5) C(11) 1.189(10) yes . . O(6) C(11) 1.309(11) yes . . O(6) C(12) 1.456(10) yes . . O(7) C(13) 1.136(13) yes . . O(8) C(13) 1.355(12) yes . . O(8) C(14) 1.482(14) yes . . C(3) C(4) 1.335(10) yes . . C(3) C(7) 1.484(11) yes . . C(4) C(9) 1.490(11) yes . . C(5) C(6) 1.335(10) yes . . C(5) C(11) 1.518(9) yes . . C(6) C(13) 1.484(12) yes . . C(1) H(1) 0.950 no . . C(1) H(2) 0.950 no . . C(1) H(3) 0.950 no . . C(2) H(4) 0.950 no . . C(2) H(5) 0.950 no . . C(2) H(6) 0.950 no . . C(8) H(7) 0.950 no . . C(8) H(8) 0.950 no . . C(8) H(9) 0.950 no . . C(10) H(10) 0.950 no . . C(10) H(11) 0.950 no . . C(10) H(12) 0.950 no . . C(12) H(13) 0.950 no . . C(12) H(14) 0.950 no . . C(12) H(15) 0.950 no . . C(14) H(16) 0.950 no . . C(14) H(17) 0.950 no . . C(14) H(18) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 I(1) Pt(1) I(1) 180.000(14) yes . . 5_575 I(1) Pt(1) As(1) 87.68(2) yes . . . I(1) Pt(1) As(1) 92.32(2) yes . . 5_575 I(1) Pt(1) As(1) 92.32(2) yes 5_575 . . I(1) Pt(1) As(1) 87.68(2) yes 5_575 . 5_575 As(1) Pt(1) As(1) 180.00(3) yes . . 5_575 Pt(1) As(1) C(1) 113.5(2) yes . . . Pt(1) As(1) C(3) 112.2(2) yes . . . Pt(1) As(1) C(6) 115.0(2) yes . . . C(1) As(1) C(3) 109.1(3) yes . . . C(1) As(1) C(6) 108.3(3) yes . . . C(3) As(1) C(6) 97.6(2) yes . . . C(2) As(2) C(4) 98.7(3) yes . . . C(2) As(2) C(5) 98.5(3) yes . . . C(4) As(2) C(5) 93.6(2) yes . . . C(7) O(2) C(8) 112.7(9) yes . . . C(9) O(4) C(10) 117.6(6) yes . . . C(11) O(6) C(12) 117.7(6) yes . . . C(13) O(8) C(14) 116.7(8) yes . . . As(1) C(3) C(4) 116.7(5) yes . . . As(1) C(3) C(7) 118.9(6) yes . . . C(4) C(3) C(7) 124.4(7) yes . . . As(2) C(4) C(3) 122.1(5) yes . . . As(2) C(4) C(9) 115.4(5) yes . . . C(3) C(4) C(9) 122.4(6) yes . . . As(2) C(5) C(6) 122.7(5) yes . . . As(2) C(5) C(11) 116.3(5) yes . . . C(6) C(5) C(11) 121.0(6) yes . . . As(1) C(6) C(5) 116.7(5) yes . . . As(1) C(6) C(13) 120.7(5) yes . . . C(5) C(6) C(13) 122.5(6) yes . . . O(1) C(7) O(2) 123.6(9) yes . . . O(1) C(7) C(3) 119.6(9) yes . . . O(2) C(7) C(3) 116.8(8) yes . . . O(3) C(9) O(4) 123.8(8) yes . . . O(3) C(9) C(4) 125.1(8) yes . . . O(4) C(9) C(4) 111.1(6) yes . . . O(5) C(11) O(6) 124.3(7) yes . . . O(5) C(11) C(5) 123.8(8) yes . . . O(6) C(11) C(5) 111.7(6) yes . . . O(7) C(13) O(8) 122.0(9) yes . . . O(7) C(13) C(6) 128.2(9) yes . . . O(8) C(13) C(6) 109.4(7) yes . . . As(1) C(1) H(1) 109.2 no . . . As(1) C(1) H(2) 109.9 no . . . As(1) C(1) H(3) 109.3 no . . . H(1) C(1) H(2) 109.5 no . . . H(1) C(1) H(3) 109.5 no . . . H(2) C(1) H(3) 109.5 no . . . As(2) C(2) H(4) 109.5 no . . . As(2) C(2) H(5) 109.8 no . . . As(2) C(2) H(6) 109.1 no . . . H(4) C(2) H(5) 109.5 no . . . H(4) C(2) H(6) 109.5 no . . . H(5) C(2) H(6) 109.5 no . . . O(2) C(8) H(7) 110.1 no . . . O(2) C(8) H(8) 109.8 no . . . O(2) C(8) H(9) 108.5 no . . . H(7) C(8) H(8) 109.5 no . . . H(7) C(8) H(9) 109.5 no . . . H(8) C(8) H(9) 109.5 no . . . O(4) C(10) H(10) 109.1 no . . . O(4) C(10) H(11) 110.1 no . . . O(4) C(10) H(12) 109.2 no . . . H(10) C(10) H(11) 109.5 no . . . H(10) C(10) H(12) 109.5 no . . . H(11) C(10) H(12) 109.5 no . . . O(6) C(12) H(13) 109.2 no . . . O(6) C(12) H(14) 109.7 no . . . O(6) C(12) H(15) 109.5 no . . . H(13) C(12) H(14) 109.5 no . . . H(13) C(12) H(15) 109.5 no . . . H(14) C(12) H(15) 109.5 no . . . O(8) C(14) H(16) 108.9 no . . . O(8) C(14) H(17) 109.3 no . . . O(8) C(14) H(18) 110.2 no . . . H(16) C(14) H(17) 109.5 no . . . H(16) C(14) H(18) 109.5 no . . . H(17) C(14) H(18) 109.5 no . . . 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 _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 I(1) Pt(1) As(1) C(1) -80.1(2) ? . . . . I(1) Pt(1) As(1) C(3) 44.2(2) ? . . . . I(1) Pt(1) As(1) C(6) 154.5(2) ? . . . . I(1) Pt(1) As(1) C(1) -99.9(2) ? . . 5_575 5_575 I(1) Pt(1) As(1) C(3) 135.8(2) ? . . 5_575 5_575 I(1) Pt(1) As(1) C(6) 25.5(2) ? . . 5_575 5_575 I(1) Pt(1) As(1) C(1) 99.9(2) ? 5_575 . . . I(1) Pt(1) As(1) C(3) -135.8(2) ? 5_575 . . . I(1) Pt(1) As(1) C(6) -25.5(2) ? 5_575 . . . I(1) Pt(1) As(1) C(1) 80.1(2) ? 5_575 . 5_575 5_575 I(1) Pt(1) As(1) C(3) -44.2(2) ? 5_575 . 5_575 5_575 I(1) Pt(1) As(1) C(6) -154.5(2) ? 5_575 . 5_575 5_575 Pt(1) As(1) C(3) C(4) 69.7(5) ? . . . . Pt(1) As(1) C(3) C(7) -110.7(6) ? . . . . Pt(1) As(1) C(6) C(5) -66.4(6) ? . . . . Pt(1) As(1) C(6) C(13) 111.6(6) ? . . . . C(1) As(1) C(3) C(4) -163.6(5) ? . . . . C(1) As(1) C(3) C(7) 16.0(7) ? . . . . C(1) As(1) C(6) C(5) 165.5(5) ? . . . . C(1) As(1) C(6) C(13) -16.5(7) ? . . . . C(3) As(1) C(6) C(5) 52.5(6) ? . . . . C(3) As(1) C(6) C(13) -129.6(6) ? . . . . C(6) As(1) C(3) C(4) -51.2(6) ? . . . . C(6) As(1) C(3) C(7) 128.3(6) ? . . . . C(2) As(2) C(4) C(3) 150.6(6) ? . . . . C(2) As(2) C(4) C(9) -30.9(6) ? . . . . C(2) As(2) C(5) C(6) -149.8(6) ? . . . . C(2) As(2) C(5) C(11) 31.6(6) ? . . . . C(4) As(2) C(5) C(6) -50.4(6) ? . . . . C(4) As(2) C(5) C(11) 130.9(5) ? . . . . C(5) As(2) C(4) C(3) 51.4(6) ? . . . . C(5) As(2) C(4) C(9) -130.1(5) ? . . . . C(8) O(2) C(7) O(1) 10.3(14) ? . . . . C(8) O(2) C(7) C(3) -168.7(8) ? . . . . C(10) O(4) C(9) O(3) -1.8(12) ? . . . . C(10) O(4) C(9) C(4) 176.1(6) ? . . . . C(12) O(6) C(11) O(5) 1.4(13) ? . . . . C(12) O(6) C(11) C(5) -175.0(7) ? . . . . C(14) O(8) C(13) O(7) 1.6(13) ? . . . . C(14) O(8) C(13) C(6) 174.0(7) ? . . . . As(1) C(3) C(4) As(2) -1.8(8) ? . . . . As(1) C(3) C(4) C(9) 179.9(4) ? . . . . As(1) C(3) C(7) O(1) -46.5(11) ? . . . . As(1) C(3) C(7) O(2) 132.5(8) ? . . . . C(4) C(3) C(7) O(1) 133.0(10) ? . . . . C(4) C(3) C(7) O(2) -48.0(12) ? . . . . C(7) C(3) C(4) As(2) 178.7(6) ? . . . . C(7) C(3) C(4) C(9) 0.4(10) ? . . . . As(2) C(4) C(9) O(3) 117.1(8) ? . . . . As(2) C(4) C(9) O(4) -60.8(7) ? . . . . C(3) C(4) C(9) O(3) -64.4(11) ? . . . . C(3) C(4) C(9) O(4) 117.7(8) ? . . . . As(2) C(5) C(6) As(1) 0.1(7) ? . . . . As(2) C(5) C(6) C(13) -177.9(6) ? . . . . As(2) C(5) C(11) O(5) -120.4(8) ? . . . . As(2) C(5) C(11) O(6) 56.0(8) ? . . . . C(6) C(5) C(11) O(5) 61.0(11) ? . . . . C(6) C(5) C(11) O(6) -122.6(7) ? . . . . C(11) C(5) C(6) As(1) 178.6(5) ? . . . . C(11) C(5) C(6) C(13) 0.7(11) ? . . . . As(1) C(6) C(13) O(7) -123.7(10) ? . . . . As(1) C(6) C(13) O(8) 64.5(8) ? . . . . C(5) C(6) C(13) O(7) 54.1(14) ? . . . . C(5) C(6) C(13) O(8) -117.7(8) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 I(1) As(1) 3.4655(8) ? . . I(1) C(3) 3.530(6) ? . . I(1) C(6) 3.555(7) ? . 5_575 As(1) I(1) 3.4655(8) ? . . As(1) As(2) 3.2579(10) ? . . As(1) O(1) 3.277(7) ? . . As(1) O(8) 3.336(7) ? . . As(1) C(4) 2.812(7) ? . . As(1) C(5) 2.805(6) ? . . As(1) C(7) 2.965(10) ? . . As(1) C(13) 2.984(8) ? . . As(2) As(1) 3.2579(10) ? . . As(2) O(3) 3.392(7) ? . 2_555 As(2) O(4) 3.236(5) ? . . As(2) O(6) 3.219(5) ? . . As(2) C(3) 2.909(6) ? . . As(2) C(6) 2.893(7) ? . . As(2) C(9) 2.936(8) ? . . As(2) C(11) 2.952(7) ? . . O(1) As(1) 3.277(7) ? . . O(1) O(2) 2.180(11) ? . . O(1) C(1) 2.992(11) ? . . O(1) C(3) 2.348(10) ? . . O(1) C(4) 3.471(10) ? . . O(1) C(8) 2.548(18) ? . . O(2) O(1) 2.180(11) ? . . O(2) O(3) 3.177(9) ? . . O(2) O(4) 3.515(9) ? . . O(2) C(3) 2.328(10) ? . . O(2) C(4) 2.941(9) ? . . O(2) C(9) 2.924(10) ? . . O(3) As(2) 3.392(7) ? . 2_545 O(3) O(2) 3.177(9) ? . . O(3) O(4) 2.227(9) ? . . O(3) C(2) 3.139(11) ? . 2_545 O(3) C(3) 3.104(10) ? . . O(3) C(4) 2.385(10) ? . . O(3) C(7) 3.220(12) ? . . O(3) C(10) 2.673(11) ? . . O(3) C(12) 3.567(12) ? . 7_545 O(4) As(2) 3.236(5) ? . . O(4) O(2) 3.515(9) ? . . O(4) O(3) 2.227(9) ? . . O(4) C(2) 3.323(9) ? . . O(4) C(3) 3.364(9) ? . . O(4) C(4) 2.327(9) ? . . O(4) C(8) 3.426(12) ? . 2_555 O(5) O(6) 2.209(9) ? . . O(5) O(7) 3.215(12) ? . . O(5) C(5) 2.393(9) ? . . O(5) C(6) 3.067(9) ? . . O(5) C(10) 3.332(11) ? . 8_455 O(5) C(12) 2.672(12) ? . . O(5) C(13) 3.100(11) ? . . O(6) As(2) 3.219(5) ? . . O(6) O(5) 2.209(9) ? . . O(6) C(2) 3.262(10) ? . . O(6) C(5) 2.342(8) ? . . O(6) C(6) 3.394(9) ? . . O(7) O(5) 3.215(12) ? . . O(7) O(8) 2.181(11) ? . . O(7) C(2) 3.330(13) ? . 8_455 O(7) C(5) 3.053(11) ? . . O(7) C(6) 2.361(11) ? . . O(7) C(11) 3.058(12) ? . . O(7) C(14) 2.648(17) ? . . O(8) As(1) 3.336(7) ? . . O(8) O(7) 2.181(11) ? . . O(8) C(1) 3.129(10) ? . . O(8) C(5) 3.357(10) ? . . O(8) C(6) 2.318(10) ? . . C(1) O(1) 2.992(11) ? . . C(1) O(8) 3.129(10) ? . . C(1) C(3) 3.157(11) ? . . C(1) C(6) 3.135(10) ? . . C(1) C(7) 3.365(14) ? . . C(1) C(13) 3.378(11) ? . . C(2) O(3) 3.139(11) ? . 2_555 C(2) O(4) 3.323(9) ? . . C(2) O(6) 3.262(10) ? . . C(2) O(7) 3.330(13) ? . 8_555 C(2) C(4) 2.985(10) ? . . C(2) C(5) 2.964(11) ? . . C(2) C(9) 3.089(11) ? . . C(2) C(11) 3.098(11) ? . . C(3) I(1) 3.530(6) ? . . C(3) As(2) 2.909(6) ? . . C(3) O(1) 2.348(10) ? . . C(3) O(2) 2.328(10) ? . . C(3) O(3) 3.104(10) ? . . C(3) O(4) 3.364(9) ? . . C(3) C(1) 3.157(11) ? . . C(3) C(5) 3.187(9) ? . . C(3) C(6) 2.924(10) ? . . C(3) C(9) 2.476(11) ? . . C(4) As(1) 2.812(7) ? . . C(4) O(1) 3.471(10) ? . . C(4) O(2) 2.941(9) ? . . C(4) O(3) 2.385(10) ? . . C(4) O(4) 2.327(9) ? . . C(4) C(2) 2.985(10) ? . . C(4) C(5) 2.854(10) ? . . C(4) C(6) 3.177(10) ? . . C(4) C(7) 2.494(12) ? . . C(5) As(1) 2.805(6) ? . . C(5) O(5) 2.393(9) ? . . C(5) O(6) 2.342(8) ? . . C(5) O(7) 3.053(11) ? . . C(5) O(8) 3.357(10) ? . . C(5) C(2) 2.964(11) ? . . C(5) C(3) 3.187(9) ? . . C(5) C(4) 2.854(10) ? . . C(5) C(13) 2.473(12) ? . . C(6) I(1) 3.555(7) ? . 5_575 C(6) As(2) 2.893(7) ? . . C(6) O(5) 3.067(9) ? . . C(6) O(6) 3.394(9) ? . . C(6) O(7) 2.361(11) ? . . C(6) O(8) 2.318(10) ? . . C(6) C(1) 3.135(10) ? . . C(6) C(3) 2.924(10) ? . . C(6) C(4) 3.177(10) ? . . C(6) C(11) 2.485(10) ? . . C(7) As(1) 2.965(10) ? . . C(7) O(3) 3.220(12) ? . . C(7) C(1) 3.365(14) ? . . C(7) C(4) 2.494(12) ? . . C(7) C(8) 2.306(16) ? . . C(7) C(9) 2.972(13) ? . . C(8) O(1) 2.548(18) ? . . C(8) O(4) 3.426(12) ? . 2_545 C(8) C(7) 2.306(16) ? . . C(9) As(2) 2.936(8) ? . . C(9) O(2) 2.924(10) ? . . C(9) C(2) 3.089(11) ? . . C(9) C(3) 2.476(11) ? . . C(9) C(7) 2.972(13) ? . . C(9) C(10) 2.364(12) ? . . C(10) O(3) 2.673(11) ? . . C(10) O(5) 3.332(11) ? . 8_555 C(10) C(9) 2.364(12) ? . . C(11) As(2) 2.952(7) ? . . C(11) O(7) 3.058(12) ? . . C(11) C(2) 3.098(11) ? . . C(11) C(6) 2.485(10) ? . . C(11) C(12) 2.366(13) ? . . C(11) C(13) 2.915(12) ? . . C(12) O(3) 3.567(12) ? . 7_555 C(12) O(5) 2.672(12) ? . . C(12) C(11) 2.366(13) ? . . C(13) As(1) 2.984(8) ? . . C(13) O(5) 3.100(11) ? . . C(13) C(1) 3.378(11) ? . . C(13) C(5) 2.473(12) ? . . C(13) C(11) 2.915(12) ? . . C(13) C(14) 2.416(16) ? . . C(14) O(7) 2.648(17) ? . . C(14) C(13) 2.416(16) ? . . Pt(1) H(3) 3.529 ? . . Pt(1) H(3) 3.529 ? . 5_575 I(1) H(1) 3.337 ? . 6_565 I(1) H(8) 3.283 ? . 2_555 I(1) H(11) 3.453 ? . 6_465 I(1) H(17) 3.250 ? . 6_565 As(1) H(1) 2.414 ? . . As(1) H(2) 2.422 ? . . As(1) H(3) 2.414 ? . . As(2) H(4) 2.453 ? . . As(2) H(5) 2.456 ? . . As(2) H(6) 2.447 ? . . As(2) H(7) 3.399 ? . 2_555 As(2) H(12) 3.114 ? . 2_555 O(1) H(2) 2.295 ? . . O(1) H(3) 3.316 ? . . O(1) H(7) 2.814 ? . . O(1) H(8) 3.428 ? . . O(1) H(9) 2.232 ? . . O(1) H(9) 3.172 ? . 5_565 O(1) H(15) 3.199 ? . 7_545 O(2) H(1) 3.120 ? . 6_565 O(2) H(3) 3.241 ? . 6_565 O(2) H(7) 2.049 ? . . O(2) H(8) 2.046 ? . . O(2) H(9) 2.030 ? . . O(3) H(5) 2.378 ? . 2_545 O(3) H(6) 2.917 ? . . O(3) H(10) 3.008 ? . . O(3) H(11) 3.522 ? . . O(3) H(12) 2.336 ? . . O(3) H(13) 2.689 ? . 7_545 O(3) H(16) 2.898 ? . 8_555 O(4) H(3) 3.148 ? . 6_565 O(4) H(6) 2.668 ? . . O(4) H(7) 2.511 ? . 2_555 O(4) H(10) 1.960 ? . . O(4) H(11) 1.972 ? . . O(4) H(12) 1.962 ? . . O(5) H(4) 2.867 ? . . O(5) H(5) 3.564 ? . 8_455 O(5) H(6) 3.042 ? . 8_455 O(5) H(10) 2.385 ? . 8_455 O(5) H(13) 2.990 ? . . O(5) H(14) 3.529 ? . . O(5) H(14) 3.015 ? . 7_545 O(5) H(15) 2.365 ? . . O(6) H(4) 2.870 ? . . O(6) H(5) 3.302 ? . . O(6) H(10) 3.584 ? . 2_555 O(6) H(12) 3.001 ? . 2_555 O(6) H(13) 1.983 ? . . O(6) H(14) 1.989 ? . . O(6) H(15) 1.986 ? . . O(6) H(16) 3.536 ? . 2_455 O(6) H(17) 3.165 ? . 2_455 O(6) H(18) 3.540 ? . 2_455 O(7) H(4) 2.973 ? . 8_455 O(7) H(5) 3.285 ? . 8_455 O(7) H(6) 3.184 ? . 8_455 O(7) H(16) 2.962 ? . . O(7) H(17) 3.505 ? . . O(7) H(17) 2.879 ? . 2_455 O(7) H(18) 2.358 ? . . O(8) H(1) 2.738 ? . . O(8) H(2) 3.048 ? . . O(8) H(14) 2.878 ? . 7_545 O(8) H(15) 3.559 ? . 7_545 O(8) H(16) 2.003 ? . . O(8) H(17) 2.008 ? . . O(8) H(18) 2.018 ? . . C(1) H(8) 3.391 ? . 6_465 C(2) H(16) 3.575 ? . 8_555 C(3) H(2) 3.087 ? . . C(3) H(3) 3.583 ? . . C(4) H(4) 3.357 ? . . C(4) H(6) 2.860 ? . . C(4) H(7) 3.361 ? . 2_555 C(4) H(13) 3.408 ? . 7_545 C(5) H(4) 2.772 ? . . C(5) H(5) 3.553 ? . . C(5) H(14) 3.369 ? . 7_545 C(6) H(1) 3.122 ? . . C(6) H(2) 3.445 ? . . C(6) H(14) 3.290 ? . 7_545 C(7) H(2) 2.959 ? . . C(7) H(7) 2.741 ? . . C(7) H(8) 3.046 ? . . C(7) H(9) 2.372 ? . . C(8) H(1) 3.377 ? . 6_565 C(8) H(2) 3.405 ? . 5_565 C(9) H(4) 3.533 ? . . C(9) H(5) 3.562 ? . 2_545 C(9) H(6) 2.508 ? . . C(9) H(7) 3.440 ? . 2_555 C(9) H(10) 2.789 ? . . C(9) H(11) 3.105 ? . . C(9) H(12) 2.435 ? . . C(9) H(13) 3.346 ? . 7_545 C(10) H(3) 3.340 ? . 6_565 C(10) H(6) 3.268 ? . . C(10) H(7) 3.425 ? . 2_555 C(11) H(4) 2.539 ? . . C(11) H(5) 3.501 ? . . C(11) H(10) 3.563 ? . 8_455 C(11) H(13) 2.791 ? . . C(11) H(14) 3.102 ? . . C(11) H(14) 3.558 ? . 7_545 C(11) H(15) 2.451 ? . . C(11) H(17) 3.582 ? . 2_455 C(12) H(4) 3.541 ? . . C(12) H(16) 3.411 ? . 2_455 C(13) H(1) 2.967 ? . . C(13) H(14) 3.409 ? . 7_545 C(13) H(16) 2.832 ? . . C(13) H(17) 3.154 ? . . C(13) H(18) 2.500 ? . . C(14) H(1) 3.595 ? . . C(14) H(4) 3.542 ? . 8_455 C(14) H(13) 3.187 ? . 2_445 H(1) I(1) 3.337 ? . 6_465 H(1) As(1) 2.414 ? . . H(1) O(2) 3.120 ? . 6_465 H(1) O(8) 2.738 ? . . H(1) C(6) 3.122 ? . . H(1) C(8) 3.377 ? . 6_465 H(1) C(13) 2.967 ? . . H(1) C(14) 3.595 ? . . H(1) H(2) 1.551 ? . . H(1) H(3) 1.551 ? . . H(1) H(8) 2.762 ? . 6_465 H(1) H(17) 3.570 ? . . H(2) As(1) 2.422 ? . . H(2) O(1) 2.295 ? . . H(2) O(8) 3.048 ? . . H(2) C(3) 3.087 ? . . H(2) C(6) 3.445 ? . . H(2) C(7) 2.959 ? . . H(2) C(8) 3.405 ? . 5_565 H(2) H(1) 1.551 ? . . H(2) H(3) 1.551 ? . . H(2) H(7) 3.364 ? . 5_565 H(2) H(8) 3.343 ? . 5_565 H(2) H(9) 2.963 ? . 5_565 H(3) Pt(1) 3.529 ? . . H(3) As(1) 2.414 ? . . H(3) O(1) 3.316 ? . . H(3) O(2) 3.241 ? . 6_465 H(3) O(4) 3.148 ? . 6_465 H(3) C(3) 3.583 ? . . H(3) C(10) 3.340 ? . 6_465 H(3) H(1) 1.551 ? . . H(3) H(2) 1.551 ? . . H(3) H(7) 3.261 ? . 5_565 H(3) H(8) 3.404 ? . 6_465 H(3) H(9) 3.427 ? . 5_565 H(3) H(11) 2.906 ? . 6_465 H(3) H(12) 3.458 ? . 6_465 H(4) As(2) 2.453 ? . . H(4) O(5) 2.867 ? . . H(4) O(6) 2.870 ? . . H(4) O(7) 2.973 ? . 8_555 H(4) C(4) 3.357 ? . . H(4) C(5) 2.772 ? . . H(4) C(9) 3.533 ? . . H(4) C(11) 2.539 ? . . H(4) C(12) 3.541 ? . . H(4) C(14) 3.542 ? . 8_555 H(4) H(5) 1.551 ? . . H(4) H(6) 1.551 ? . . H(4) H(15) 3.292 ? . . H(4) H(16) 3.205 ? . 8_555 H(4) H(18) 3.055 ? . 8_555 H(5) As(2) 2.456 ? . . H(5) O(3) 2.378 ? . 2_555 H(5) O(5) 3.564 ? . 8_555 H(5) O(6) 3.302 ? . . H(5) O(7) 3.285 ? . 8_555 H(5) C(5) 3.553 ? . . H(5) C(9) 3.562 ? . 2_555 H(5) C(11) 3.501 ? . . H(5) H(4) 1.551 ? . . H(5) H(6) 1.551 ? . . H(5) H(12) 3.409 ? . 2_555 H(5) H(13) 3.091 ? . 8_555 H(5) H(16) 2.916 ? . 7_555 H(5) H(17) 3.485 ? . 7_555 H(6) As(2) 2.447 ? . . H(6) O(3) 2.917 ? . . H(6) O(4) 2.668 ? . . H(6) O(5) 3.042 ? . 8_555 H(6) O(7) 3.184 ? . 8_555 H(6) C(4) 2.860 ? . . H(6) C(9) 2.508 ? . . H(6) C(10) 3.268 ? . . H(6) H(4) 1.551 ? . . H(6) H(5) 1.551 ? . . H(6) H(10) 2.891 ? . . H(6) H(16) 3.048 ? . 8_555 H(6) H(18) 3.558 ? . 8_555 H(7) As(2) 3.399 ? . 2_545 H(7) O(1) 2.814 ? . . H(7) O(2) 2.049 ? . . H(7) O(4) 2.511 ? . 2_545 H(7) C(4) 3.361 ? . 2_545 H(7) C(7) 2.741 ? . . H(7) C(9) 3.440 ? . 2_545 H(7) C(10) 3.425 ? . 2_545 H(7) H(2) 3.364 ? . 5_565 H(7) H(3) 3.261 ? . 5_565 H(7) H(8) 1.551 ? . . H(7) H(9) 1.551 ? . . H(7) H(11) 3.277 ? . 2_545 H(8) I(1) 3.283 ? . 2_545 H(8) O(1) 3.428 ? . . H(8) O(2) 2.046 ? . . H(8) C(1) 3.391 ? . 6_565 H(8) C(7) 3.046 ? . . H(8) H(1) 2.762 ? . 6_565 H(8) H(2) 3.343 ? . 5_565 H(8) H(3) 3.404 ? . 6_565 H(8) H(7) 1.551 ? . . H(8) H(9) 1.551 ? . . H(9) O(1) 2.232 ? . . H(9) O(1) 3.172 ? . 5_565 H(9) O(2) 2.030 ? . . H(9) C(7) 2.372 ? . . H(9) H(2) 2.963 ? . 5_565 H(9) H(3) 3.427 ? . 5_565 H(9) H(7) 1.551 ? . . H(9) H(8) 1.551 ? . . H(9) H(9) 3.281 ? . 5_565 H(10) O(3) 3.008 ? . . H(10) O(4) 1.960 ? . . H(10) O(5) 2.385 ? . 8_555 H(10) O(6) 3.584 ? . 2_545 H(10) C(9) 2.789 ? . . H(10) C(11) 3.563 ? . 8_555 H(10) H(6) 2.891 ? . . H(10) H(11) 1.551 ? . . H(10) H(12) 1.551 ? . . H(10) H(14) 3.403 ? . 2_545 H(10) H(15) 3.435 ? . 8_555 H(10) H(18) 3.557 ? . 1_655 H(11) I(1) 3.453 ? . 6_565 H(11) O(3) 3.522 ? . . H(11) O(4) 1.972 ? . . H(11) C(9) 3.105 ? . . H(11) H(3) 2.906 ? . 6_565 H(11) H(7) 3.277 ? . 2_555 H(11) H(10) 1.551 ? . . H(11) H(12) 1.551 ? . . H(11) H(18) 3.595 ? . 1_655 H(12) As(2) 3.114 ? . 2_545 H(12) O(3) 2.336 ? . . H(12) O(4) 1.962 ? . . H(12) O(6) 3.001 ? . 2_545 H(12) C(9) 2.435 ? . . H(12) H(3) 3.458 ? . 6_565 H(12) H(5) 3.409 ? . 2_545 H(12) H(10) 1.551 ? . . H(12) H(11) 1.551 ? . . H(13) O(3) 2.689 ? . 7_555 H(13) O(5) 2.990 ? . . H(13) O(6) 1.983 ? . . H(13) C(4) 3.408 ? . 7_555 H(13) C(9) 3.346 ? . 7_555 H(13) C(11) 2.791 ? . . H(13) C(14) 3.187 ? . 2_455 H(13) H(5) 3.091 ? . 8_455 H(13) H(14) 1.551 ? . . H(13) H(15) 1.551 ? . . H(13) H(16) 2.629 ? . 2_455 H(13) H(17) 3.206 ? . 2_455 H(13) H(18) 3.232 ? . 2_455 H(14) O(5) 3.529 ? . . H(14) O(5) 3.015 ? . 7_555 H(14) O(6) 1.989 ? . . H(14) O(8) 2.878 ? . 7_555 H(14) C(5) 3.369 ? . 7_555 H(14) C(6) 3.290 ? . 7_555 H(14) C(11) 3.102 ? . . H(14) C(11) 3.558 ? . 7_555 H(14) C(13) 3.409 ? . 7_555 H(14) H(10) 3.403 ? . 2_555 H(14) H(13) 1.551 ? . . H(14) H(15) 1.551 ? . . H(14) H(16) 3.451 ? . 7_555 H(15) O(1) 3.199 ? . 7_555 H(15) O(5) 2.365 ? . . H(15) O(6) 1.986 ? . . H(15) O(8) 3.559 ? . 7_555 H(15) C(11) 2.451 ? . . H(15) H(4) 3.292 ? . . H(15) H(10) 3.435 ? . 8_455 H(15) H(13) 1.551 ? . . H(15) H(14) 1.551 ? . . H(16) O(3) 2.898 ? . 8_455 H(16) O(6) 3.536 ? . 2_445 H(16) O(7) 2.962 ? . . H(16) O(8) 2.003 ? . . H(16) C(2) 3.575 ? . 8_455 H(16) C(12) 3.411 ? . 2_445 H(16) C(13) 2.832 ? . . H(16) H(4) 3.205 ? . 8_455 H(16) H(5) 2.916 ? . 7_545 H(16) H(6) 3.048 ? . 8_455 H(16) H(13) 2.629 ? . 2_445 H(16) H(14) 3.451 ? . 7_545 H(16) H(17) 1.551 ? . . H(16) H(18) 1.552 ? . . H(17) I(1) 3.250 ? . 6_465 H(17) O(6) 3.165 ? . 2_445 H(17) O(7) 3.505 ? . . H(17) O(7) 2.879 ? . 2_445 H(17) O(8) 2.008 ? . . H(17) C(11) 3.582 ? . 2_445 H(17) C(13) 3.154 ? . . H(17) H(1) 3.570 ? . . H(17) H(5) 3.485 ? . 7_545 H(17) H(13) 3.206 ? . 2_445 H(17) H(16) 1.551 ? . . H(17) H(18) 1.551 ? . . H(18) O(6) 3.540 ? . 2_445 H(18) O(7) 2.358 ? . . H(18) O(8) 2.018 ? . . H(18) C(13) 2.500 ? . . H(18) H(4) 3.055 ? . 8_455 H(18) H(6) 3.558 ? . 8_455 H(18) H(10) 3.557 ? . 1_455 H(18) H(11) 3.595 ? . 1_455 H(18) H(13) 3.232 ? . 2_445 H(18) H(16) 1.552 ? . . H(18) H(17) 1.551 ? . . #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================