# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'J. Woollins' _publ_contact_author_email JDW3@ST-ANDREWS.AC.UK _publ_section_title ; Correlating Pt-P Bond lengths and Pt-P Coupling Constants ; loop_ _publ_author_name 'J. Woollins' 'Alexandra Slawin' 'Paul G. Waddell' # Attachment '101.cif' data___Paul68off _database_code_depnum_ccdc_archive 'CCDC 766308' #TrackingRef '101.cif' _audit_creation_date 2009-11-19 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C16 H22 I2 O4 P2 Pt ' _chemical_formula_moiety 'C16 H22 I2 O4 P2 Pt ' _chemical_formula_weight 789.19 _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 9.496(3) _cell_length_b 10.044(3) _cell_length_c 13.743(4) _cell_angle_alpha 66.910(15) _cell_angle_beta 71.546(18) _cell_angle_gamma 71.621(15) _cell_volume 1116.0(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3512 _cell_measurement_theta_min 1.7 _cell_measurement_theta_max 32.5 _cell_measurement_temperature 125.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 2.348 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 728.00 _exptl_absorpt_coefficient_mu 9.189 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2062 _exptl_absorpt_correction_T_max 0.2602 _exptl_absorpt_process_details CrystalClear #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 9745 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_theta_max 32.74 _diffrn_measured_fraction_theta_max 0.476 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 #============================================================================== # 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 3922 _reflns_number_gt 3515 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0287 _refine_ls_wR_factor_ref 0.0625 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3922 _refine_ls_number_parameters 231 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0211P)^2^+1.7322P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 1.25 _refine_diff_density_min -1.66 _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) ; Pt Pt -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; 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 0.00292(3) 0.74205(2) 0.692325(18) 0.01351(7) Uani 1.00 1 d . . . I(1) I -0.06804(4) 0.55494(4) 0.63133(3) 0.01811(11) Uani 1.00 1 d . . . I(2) I -0.29230(4) 0.85261(5) 0.75184(3) 0.02074(11) Uani 1.00 1 d . . . P(1) P 0.24318(18) 0.62355(17) 0.64507(13) 0.0155(3) Uani 1.00 1 d . . . P(2) P 0.06776(17) 0.88650(17) 0.75339(12) 0.0149(3) Uani 1.00 1 d . . . O(1) O 0.3575(4) 0.7030(4) 0.6519(3) 0.0181(9) Uani 1.00 1 d . . . O(2) O 0.2987(4) 0.6060(4) 0.5278(3) 0.0191(9) Uani 1.00 1 d . . . O(3) O -0.0760(4) 1.0048(4) 0.7885(3) 0.0245(10) Uani 1.00 1 d . . . O(4) O 0.1956(4) 0.9752(4) 0.6782(3) 0.0191(9) Uani 1.00 1 d . . . C(1) C 0.2932(6) 0.4335(6) 0.7287(4) 0.0164(13) Uani 1.00 1 d . . . C(2) C 0.3073(7) 0.3137(7) 0.6955(5) 0.0235(14) Uani 1.00 1 d . . . C(3) C 0.3422(7) 0.1708(7) 0.7639(5) 0.0290(16) Uani 1.00 1 d . . . C(4) C 0.3648(7) 0.1454(7) 0.8646(5) 0.0303(16) Uani 1.00 1 d . . . C(5) C 0.3492(7) 0.2619(7) 0.9000(5) 0.0272(15) Uani 1.00 1 d . . . C(6) C 0.3127(7) 0.4036(7) 0.8321(5) 0.0236(14) Uani 1.00 1 d . . . C(7) C 0.5217(6) 0.6449(7) 0.6315(6) 0.0295(16) Uani 1.00 1 d . . . C(8) C 0.2611(8) 0.7280(7) 0.4333(5) 0.0315(16) Uani 1.00 1 d . . . C(9) C 0.1455(6) 0.7795(6) 0.8713(4) 0.0139(12) Uani 1.00 1 d . . . C(10) C 0.2963(6) 0.7657(6) 0.8738(5) 0.0184(13) Uani 1.00 1 d . . . C(11) C 0.3495(7) 0.6730(7) 0.9668(5) 0.0237(14) Uani 1.00 1 d . . . C(12) C 0.2575(7) 0.5935(7) 1.0552(5) 0.0258(15) Uani 1.00 1 d . . . C(13) C 0.1075(8) 0.6081(7) 1.0529(5) 0.0282(16) Uani 1.00 1 d . . . C(14) C 0.0534(7) 0.6994(7) 0.9618(5) 0.0241(14) Uani 1.00 1 d . . . C(15) C -0.0614(7) 1.1038(7) 0.8369(6) 0.0316(17) Uani 1.00 1 d . . . C(16) C 0.2007(9) 1.0511(8) 0.5638(5) 0.042(2) Uani 1.00 1 d . . . H(1) H 0.5550 0.6175 0.5654 0.035 Uiso 1.00 1 c R . . H(2) H 0.2927 0.3312 0.6258 0.028 Uiso 1.00 1 c R . . H(3) H 0.3508 0.0895 0.7417 0.035 Uiso 1.00 1 c R . . H(4) H 0.3916 0.0463 0.9105 0.036 Uiso 1.00 1 c R . . H(5) H 0.3636 0.2438 0.9698 0.033 Uiso 1.00 1 c R . . H(6) H 0.3002 0.4842 0.8561 0.028 Uiso 1.00 1 c R . . H(7) H 0.5472 0.5571 0.6930 0.035 Uiso 1.00 1 c R . . H(8) H 0.2776 0.6902 0.3739 0.038 Uiso 1.00 1 c R . . H(9) H 0.5731 0.7209 0.6225 0.035 Uiso 1.00 1 c R . . H(10) H 0.3612 0.8191 0.8125 0.022 Uiso 1.00 1 c R . . H(11) H 0.4510 0.6645 0.9692 0.028 Uiso 1.00 1 c R . . H(12) H 0.2957 0.5289 1.1177 0.031 Uiso 1.00 1 c R . . H(13) H 0.0427 0.5547 1.1144 0.034 Uiso 1.00 1 c R . . H(14) H -0.0486 0.7080 0.9606 0.029 Uiso 1.00 1 c R . . H(15) H -0.0049 1.1771 0.7815 0.038 Uiso 1.00 1 c R . . H(16) H 0.3066 1.0383 0.5231 0.050 Uiso 1.00 1 c R . . H(17) H 0.3262 0.7983 0.4113 0.038 Uiso 1.00 1 c R . . H(18) H 0.1542 0.7784 0.4505 0.038 Uiso 1.00 1 c R . . H(19) H -0.0067 1.0462 0.8953 0.038 Uiso 1.00 1 c R . . H(20) H -0.1629 1.1549 0.8665 0.038 Uiso 1.00 1 c R . . H(21) H 0.1557 1.1570 0.5515 0.050 Uiso 1.00 1 c R . . H(22) H 0.1430 1.0095 0.5392 0.050 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) 0.01337(13) 0.01400(14) 0.01414(13) -0.00379(9) -0.00313(10) -0.00489(10) I(1) 0.0185(2) 0.0196(2) 0.0205(2) -0.00554(16) -0.00582(18) -0.00876(17) I(2) 0.0134(2) 0.0244(2) 0.0252(2) -0.00346(17) -0.00195(18) -0.01124(18) P(1) 0.0161(8) 0.0146(8) 0.0171(8) -0.0027(6) -0.0027(6) -0.0078(6) P(2) 0.0140(8) 0.0147(8) 0.0160(8) -0.0025(6) -0.0045(6) -0.0048(6) O(1) 0.011(2) 0.020(2) 0.028(2) -0.0052(17) -0.0026(18) -0.0124(19) O(2) 0.020(2) 0.021(2) 0.015(2) -0.0055(18) 0.0003(18) -0.0069(18) O(3) 0.020(2) 0.022(2) 0.043(2) -0.0005(18) -0.009(2) -0.023(2) O(4) 0.025(2) 0.016(2) 0.018(2) -0.0131(18) -0.0020(19) -0.0016(17) C(1) 0.011(3) 0.016(3) 0.023(3) -0.001(2) -0.004(2) -0.008(2) C(2) 0.020(3) 0.024(3) 0.031(3) -0.006(2) -0.008(3) -0.011(3) C(3) 0.035(4) 0.020(3) 0.039(4) -0.008(3) -0.014(3) -0.010(3) C(4) 0.023(3) 0.020(3) 0.040(4) 0.002(2) -0.009(3) -0.005(3) C(5) 0.036(4) 0.021(3) 0.024(3) -0.002(3) -0.013(3) -0.006(2) C(6) 0.029(3) 0.018(3) 0.026(3) -0.002(2) -0.007(3) -0.011(2) C(7) 0.014(3) 0.034(4) 0.043(4) -0.005(2) -0.005(3) -0.016(3) C(8) 0.038(4) 0.028(4) 0.022(3) -0.009(3) 0.001(3) -0.005(3) C(9) 0.017(3) 0.011(3) 0.014(2) -0.003(2) -0.001(2) -0.005(2) C(10) 0.020(3) 0.021(3) 0.020(3) -0.009(2) -0.006(2) -0.008(2) C(11) 0.024(3) 0.023(3) 0.025(3) -0.002(2) -0.004(3) -0.013(2) C(12) 0.036(4) 0.016(3) 0.024(3) -0.002(2) -0.014(3) -0.002(2) C(13) 0.038(4) 0.024(3) 0.019(3) -0.012(3) -0.002(3) -0.001(2) C(14) 0.022(3) 0.032(4) 0.020(3) -0.010(2) -0.002(2) -0.009(2) C(15) 0.025(3) 0.027(4) 0.053(4) 0.002(3) -0.011(3) -0.028(3) C(16) 0.051(5) 0.042(4) 0.027(4) -0.029(3) -0.018(3) 0.017(3) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'DIRDIF99 (PATTY)' _computing_structure_refinement SHELXL _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) 2.6608(5) yes . . Pt(1) I(2) 2.6569(4) yes . . Pt(1) P(1) 2.2360(14) yes . . Pt(1) P(2) 2.244(2) yes . . P(1) O(1) 1.579(5) yes . . P(1) O(2) 1.591(4) yes . . P(1) C(1) 1.801(5) yes . . P(2) O(3) 1.587(4) yes . . P(2) O(4) 1.582(4) yes . . P(2) C(9) 1.793(6) yes . . O(1) C(7) 1.459(6) yes . . O(2) C(8) 1.444(7) yes . . O(3) C(15) 1.454(11) yes . . O(4) C(16) 1.446(7) yes . . C(1) C(2) 1.402(11) yes . . C(1) C(6) 1.392(10) yes . . C(2) C(3) 1.376(8) yes . . C(3) C(4) 1.380(12) yes . . C(4) C(5) 1.385(12) yes . . C(5) C(6) 1.367(7) yes . . C(9) C(10) 1.405(9) yes . . C(9) C(14) 1.389(7) yes . . C(10) C(11) 1.392(8) yes . . C(11) C(12) 1.373(8) yes . . C(12) C(13) 1.395(11) yes . . C(13) C(14) 1.371(9) yes . . C(2) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(5) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(7) H(1) 0.980 no . . C(7) H(7) 0.980 no . . C(7) H(9) 0.980 no . . C(8) H(8) 0.980 no . . C(8) H(17) 0.980 no . . C(8) H(18) 0.980 no . . C(10) H(10) 0.950 no . . C(11) H(11) 0.950 no . . C(12) H(12) 0.950 no . . C(13) H(13) 0.950 no . . C(14) H(14) 0.950 no . . C(15) H(15) 0.980 no . . C(15) H(19) 0.980 no . . C(15) H(20) 0.980 no . . C(16) H(16) 0.980 no . . C(16) H(21) 0.980 no . . C(16) H(22) 0.980 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(2) 88.836(17) yes . . . I(1) Pt(1) P(1) 84.72(5) yes . . . I(1) Pt(1) P(2) 176.06(3) yes . . . I(2) Pt(1) P(1) 172.94(5) yes . . . I(2) Pt(1) P(2) 92.41(3) yes . . . P(1) Pt(1) P(2) 93.84(6) yes . . . Pt(1) P(1) O(1) 110.40(16) yes . . . Pt(1) P(1) O(2) 117.79(17) yes . . . Pt(1) P(1) C(1) 115.59(18) yes . . . O(1) P(1) O(2) 106.1(2) yes . . . O(1) P(1) C(1) 105.0(2) yes . . . O(2) P(1) C(1) 100.7(2) yes . . . Pt(1) P(2) O(3) 111.3(2) yes . . . Pt(1) P(2) O(4) 119.1(2) yes . . . Pt(1) P(2) C(9) 111.3(2) yes . . . O(3) P(2) O(4) 106.3(2) yes . . . O(3) P(2) C(9) 106.3(2) yes . . . O(4) P(2) C(9) 101.3(2) yes . . . P(1) O(1) C(7) 122.4(4) yes . . . P(1) O(2) C(8) 121.3(4) yes . . . P(2) O(3) C(15) 120.5(4) yes . . . P(2) O(4) C(16) 121.3(5) yes . . . P(1) C(1) C(2) 122.4(5) yes . . . P(1) C(1) C(6) 119.1(5) yes . . . C(2) C(1) C(6) 118.4(5) yes . . . C(1) C(2) C(3) 119.9(7) yes . . . C(2) C(3) C(4) 120.1(8) yes . . . C(3) C(4) C(5) 121.1(5) yes . . . C(4) C(5) C(6) 118.4(7) yes . . . C(1) C(6) C(5) 122.1(7) yes . . . P(2) C(9) C(10) 123.3(3) yes . . . P(2) C(9) C(14) 117.5(5) yes . . . C(10) C(9) C(14) 119.0(5) yes . . . C(9) C(10) C(11) 119.3(5) yes . . . C(10) C(11) C(12) 120.9(6) yes . . . C(11) C(12) C(13) 119.7(6) yes . . . C(12) C(13) C(14) 120.0(5) yes . . . C(9) C(14) C(13) 121.0(6) yes . . . C(1) C(2) H(2) 120.1 no . . . C(3) C(2) H(2) 120.1 no . . . C(2) C(3) H(3) 120.0 no . . . C(4) C(3) H(3) 120.0 no . . . C(3) C(4) H(4) 119.4 no . . . C(5) C(4) H(4) 119.4 no . . . C(4) C(5) H(5) 120.8 no . . . C(6) C(5) H(5) 120.8 no . . . C(1) C(6) H(6) 119.0 no . . . C(5) C(6) H(6) 119.0 no . . . O(1) C(7) H(1) 109.5 no . . . O(1) C(7) H(7) 109.5 no . . . O(1) C(7) H(9) 109.5 no . . . H(1) C(7) H(7) 109.5 no . . . H(1) C(7) H(9) 109.5 no . . . H(7) C(7) H(9) 109.5 no . . . O(2) C(8) H(8) 109.5 no . . . O(2) C(8) H(17) 109.5 no . . . O(2) C(8) H(18) 109.5 no . . . H(8) C(8) H(17) 109.5 no . . . H(8) C(8) H(18) 109.5 no . . . H(17) C(8) H(18) 109.5 no . . . C(9) C(10) H(10) 120.3 no . . . C(11) C(10) H(10) 120.3 no . . . C(10) C(11) H(11) 119.6 no . . . C(12) C(11) H(11) 119.6 no . . . C(11) C(12) H(12) 120.2 no . . . C(13) C(12) H(12) 120.2 no . . . C(12) C(13) H(13) 120.0 no . . . C(14) C(13) H(13) 120.0 no . . . C(9) C(14) H(14) 119.5 no . . . C(13) C(14) H(14) 119.5 no . . . O(3) C(15) H(15) 109.5 no . . . O(3) C(15) H(19) 109.5 no . . . O(3) C(15) H(20) 109.5 no . . . H(15) C(15) H(19) 109.5 no . . . H(15) C(15) H(20) 109.5 no . . . H(19) C(15) H(20) 109.5 no . . . O(4) C(16) H(16) 109.5 no . . . O(4) C(16) H(21) 109.5 no . . . O(4) C(16) H(22) 109.5 no . . . H(16) C(16) H(21) 109.5 no . . . H(16) C(16) H(22) 109.5 no . . . H(21) C(16) H(22) 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) P(1) O(1) 173.53(16) ? . . . . I(1) Pt(1) P(1) O(2) 51.6(2) ? . . . . I(1) Pt(1) P(1) C(1) -67.5(3) ? . . . . I(2) Pt(1) P(2) O(3) -8.05(17) ? . . . . I(2) Pt(1) P(2) O(4) -132.31(17) ? . . . . I(2) Pt(1) P(2) C(9) 110.35(18) ? . . . . P(1) Pt(1) P(2) O(3) 175.24(17) ? . . . . P(1) Pt(1) P(2) O(4) 50.98(17) ? . . . . P(1) Pt(1) P(2) C(9) -66.36(19) ? . . . . P(2) Pt(1) P(1) O(1) -10.14(17) ? . . . . P(2) Pt(1) P(1) O(2) -132.1(2) ? . . . . P(2) Pt(1) P(1) C(1) 108.8(3) ? . . . . Pt(1) P(1) O(1) C(7) 176.4(3) ? . . . . Pt(1) P(1) O(2) C(8) 43.7(6) ? . . . . Pt(1) P(1) C(1) C(2) 103.4(4) ? . . . . Pt(1) P(1) C(1) C(6) -73.9(5) ? . . . . O(1) P(1) O(2) C(8) -80.5(5) ? . . . . O(2) P(1) O(1) C(7) -54.9(4) ? . . . . O(1) P(1) C(1) C(2) -134.7(5) ? . . . . O(1) P(1) C(1) C(6) 48.0(5) ? . . . . C(1) P(1) O(1) C(7) 51.2(4) ? . . . . O(2) P(1) C(1) C(2) -24.6(5) ? . . . . O(2) P(1) C(1) C(6) 158.0(4) ? . . . . C(1) P(1) O(2) C(8) 170.3(5) ? . . . . Pt(1) P(2) O(3) C(15) 176.2(3) ? . . . . Pt(1) P(2) O(4) C(16) 42.9(5) ? . . . . Pt(1) P(2) C(9) C(10) 115.8(5) ? . . . . Pt(1) P(2) C(9) C(14) -60.0(5) ? . . . . O(3) P(2) O(4) C(16) -83.7(5) ? . . . . O(4) P(2) O(3) C(15) -52.6(4) ? . . . . O(3) P(2) C(9) C(10) -122.8(6) ? . . . . O(3) P(2) C(9) C(14) 61.4(6) ? . . . . C(9) P(2) O(3) C(15) 54.8(4) ? . . . . O(4) P(2) C(9) C(10) -11.9(6) ? . . . . O(4) P(2) C(9) C(14) 172.3(5) ? . . . . C(9) P(2) O(4) C(16) 165.3(4) ? . . . . P(1) C(1) C(2) C(3) -178.5(4) ? . . . . P(1) C(1) C(6) C(5) 179.4(5) ? . . . . C(2) C(1) C(6) C(5) 1.9(9) ? . . . . C(6) C(1) C(2) C(3) -1.1(9) ? . . . . C(1) C(2) C(3) C(4) -0.6(9) ? . . . . C(2) C(3) C(4) C(5) 1.6(10) ? . . . . C(3) C(4) C(5) C(6) -0.8(10) ? . . . . C(4) C(5) C(6) C(1) -1.0(10) ? . . . . P(2) C(9) C(10) C(11) -176.1(5) ? . . . . P(2) C(9) C(14) C(13) 176.2(6) ? . . . . C(10) C(9) C(14) C(13) 0.2(8) ? . . . . C(14) C(9) C(10) C(11) -0.3(8) ? . . . . C(9) C(10) C(11) C(12) 1.0(11) ? . . . . C(10) C(11) C(12) C(13) -1.4(11) ? . . . . C(11) C(12) C(13) C(14) 1.2(12) ? . . . . C(12) C(13) C(14) C(9) -0.6(11) ? . . . . 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 O(4) C(3) 3.429(11) ? . 1_565 C(3) O(4) 3.429(11) ? . 1_545 Pt(1) H(13) 3.163 ? . 2_567 Pt(1) H(22) 3.558 ? . 2_576 I(1) H(7) 3.475 ? . 1_455 I(1) H(9) 3.306 ? . 1_455 I(1) H(12) 3.380 ? . 2_567 I(1) H(13) 3.291 ? . 2_567 I(1) H(15) 3.496 ? . 1_545 I(1) H(21) 3.079 ? . 2_576 I(2) H(3) 3.481 ? . 1_465 I(2) H(5) 3.449 ? . 2_567 I(2) H(9) 3.300 ? . 1_455 I(2) H(10) 3.221 ? . 1_455 I(2) H(11) 3.508 ? . 1_455 I(2) H(12) 3.543 ? . 2_567 I(2) H(16) 3.533 ? . 2_576 I(2) H(17) 3.317 ? . 2_576 O(2) H(1) 2.789 ? . 2_666 O(3) H(8) 3.417 ? . 2_576 O(3) H(18) 3.316 ? . 2_576 O(4) H(3) 2.631 ? . 1_565 C(1) H(13) 3.232 ? . 2_567 C(2) H(1) 3.270 ? . 2_666 C(2) H(15) 3.338 ? . 1_545 C(2) H(17) 3.336 ? . 2_666 C(3) H(10) 3.283 ? . 1_545 C(3) H(15) 3.210 ? . 1_545 C(3) H(17) 3.322 ? . 2_666 C(3) H(19) 3.586 ? . 1_545 C(4) H(14) 3.518 ? . 2_567 C(5) H(11) 3.386 ? . 2_667 C(5) H(14) 2.891 ? . 2_567 C(6) H(13) 3.144 ? . 2_567 C(6) H(14) 3.226 ? . 2_567 C(7) H(2) 3.365 ? . 2_666 C(7) H(8) 3.320 ? . 2_666 C(8) H(1) 3.353 ? . 2_666 C(10) H(3) 3.159 ? . 1_565 C(10) H(4) 3.469 ? . 1_565 C(11) H(5) 3.520 ? . 2_667 C(11) H(11) 3.244 ? . 2_667 C(11) H(12) 3.446 ? . 2_667 C(11) H(20) 3.159 ? . 2_577 C(12) H(11) 3.173 ? . 2_667 C(12) H(20) 2.905 ? . 2_577 C(13) H(14) 3.474 ? . 2_567 C(13) H(15) 3.451 ? . 2_577 C(13) H(19) 3.590 ? . 2_577 C(13) H(20) 3.225 ? . 2_577 C(14) H(13) 3.551 ? . 2_567 C(15) H(19) 3.574 ? . 2_577 C(16) H(3) 3.385 ? . 1_565 C(16) H(9) 3.381 ? . 2_676 C(16) H(18) 3.293 ? . 2_576 H(1) O(2) 2.789 ? . 2_666 H(1) C(2) 3.270 ? . 2_666 H(1) C(8) 3.353 ? . 2_666 H(1) H(2) 2.502 ? . 2_666 H(1) H(8) 2.914 ? . 2_666 H(2) C(7) 3.365 ? . 2_666 H(2) H(1) 2.502 ? . 2_666 H(2) H(9) 3.430 ? . 2_666 H(2) H(15) 3.361 ? . 1_545 H(2) H(17) 3.381 ? . 2_666 H(2) H(21) 3.078 ? . 1_545 H(3) I(2) 3.481 ? . 1_645 H(3) O(4) 2.631 ? . 1_545 H(3) C(10) 3.159 ? . 1_545 H(3) C(16) 3.385 ? . 1_545 H(3) H(10) 2.480 ? . 1_545 H(3) H(15) 3.134 ? . 1_545 H(3) H(16) 3.408 ? . 1_545 H(3) H(17) 3.367 ? . 2_666 H(3) H(19) 3.442 ? . 1_545 H(3) H(21) 3.407 ? . 1_545 H(4) C(10) 3.469 ? . 1_545 H(4) H(4) 3.371 ? . 2_657 H(4) H(5) 3.315 ? . 2_657 H(4) H(10) 3.189 ? . 1_545 H(4) H(11) 3.488 ? . 1_545 H(4) H(20) 3.448 ? . 2_567 H(5) I(2) 3.449 ? . 2_567 H(5) C(11) 3.520 ? . 2_667 H(5) H(4) 3.315 ? . 2_657 H(5) H(11) 2.686 ? . 2_667 H(5) H(14) 2.781 ? . 2_567 H(6) H(11) 3.483 ? . 2_667 H(6) H(13) 3.281 ? . 2_567 H(6) H(14) 3.325 ? . 2_567 H(7) I(1) 3.475 ? . 1_655 H(7) H(8) 2.828 ? . 2_666 H(7) H(12) 3.101 ? . 2_667 H(8) O(3) 3.417 ? . 2_576 H(8) C(7) 3.320 ? . 2_666 H(8) H(1) 2.914 ? . 2_666 H(8) H(7) 2.828 ? . 2_666 H(8) H(15) 3.483 ? . 2_576 H(8) H(20) 3.420 ? . 2_576 H(9) I(1) 3.306 ? . 1_655 H(9) I(2) 3.300 ? . 1_655 H(9) C(16) 3.381 ? . 2_676 H(9) H(2) 3.430 ? . 2_666 H(9) H(16) 2.767 ? . 2_676 H(9) H(21) 3.105 ? . 2_676 H(10) I(2) 3.221 ? . 1_655 H(10) C(3) 3.283 ? . 1_565 H(10) H(3) 2.480 ? . 1_565 H(10) H(4) 3.189 ? . 1_565 H(11) I(2) 3.508 ? . 1_655 H(11) C(5) 3.386 ? . 2_667 H(11) C(11) 3.244 ? . 2_667 H(11) C(12) 3.173 ? . 2_667 H(11) H(4) 3.488 ? . 1_565 H(11) H(5) 2.686 ? . 2_667 H(11) H(6) 3.483 ? . 2_667 H(11) H(11) 2.979 ? . 2_667 H(11) H(12) 2.836 ? . 2_667 H(11) H(20) 3.471 ? . 2_577 H(12) I(1) 3.380 ? . 2_567 H(12) I(2) 3.543 ? . 2_567 H(12) C(11) 3.446 ? . 2_667 H(12) H(7) 3.101 ? . 2_667 H(12) H(11) 2.836 ? . 2_667 H(12) H(20) 3.092 ? . 2_577 H(13) Pt(1) 3.163 ? . 2_567 H(13) I(1) 3.291 ? . 2_567 H(13) C(1) 3.232 ? . 2_567 H(13) C(6) 3.144 ? . 2_567 H(13) C(14) 3.551 ? . 2_567 H(13) H(6) 3.281 ? . 2_567 H(13) H(14) 3.167 ? . 2_567 H(13) H(15) 3.394 ? . 2_577 H(13) H(20) 3.573 ? . 2_577 H(14) C(4) 3.518 ? . 2_567 H(14) C(5) 2.891 ? . 2_567 H(14) C(6) 3.226 ? . 2_567 H(14) C(13) 3.474 ? . 2_567 H(14) H(5) 2.781 ? . 2_567 H(14) H(6) 3.325 ? . 2_567 H(14) H(13) 3.167 ? . 2_567 H(15) I(1) 3.496 ? . 1_565 H(15) C(2) 3.338 ? . 1_565 H(15) C(3) 3.210 ? . 1_565 H(15) C(13) 3.451 ? . 2_577 H(15) H(2) 3.361 ? . 1_565 H(15) H(3) 3.134 ? . 1_565 H(15) H(8) 3.483 ? . 2_576 H(15) H(13) 3.394 ? . 2_577 H(16) I(2) 3.533 ? . 2_576 H(16) H(3) 3.408 ? . 1_565 H(16) H(9) 2.767 ? . 2_676 H(16) H(16) 3.407 ? . 2_676 H(17) I(2) 3.317 ? . 2_576 H(17) C(2) 3.336 ? . 2_666 H(17) C(3) 3.322 ? . 2_666 H(17) H(2) 3.381 ? . 2_666 H(17) H(3) 3.367 ? . 2_666 H(18) O(3) 3.316 ? . 2_576 H(18) C(16) 3.293 ? . 2_576 H(18) H(21) 2.814 ? . 2_576 H(18) H(22) 2.953 ? . 2_576 H(19) C(3) 3.586 ? . 1_565 H(19) C(13) 3.590 ? . 2_577 H(19) C(15) 3.574 ? . 2_577 H(19) H(3) 3.442 ? . 1_565 H(19) H(19) 2.686 ? . 2_577 H(20) C(11) 3.159 ? . 2_577 H(20) C(12) 2.905 ? . 2_577 H(20) C(13) 3.225 ? . 2_577 H(20) H(4) 3.448 ? . 2_567 H(20) H(8) 3.420 ? . 2_576 H(20) H(11) 3.471 ? . 2_577 H(20) H(12) 3.092 ? . 2_577 H(20) H(13) 3.573 ? . 2_577 H(21) I(1) 3.079 ? . 2_576 H(21) H(2) 3.078 ? . 1_565 H(21) H(3) 3.407 ? . 1_565 H(21) H(9) 3.105 ? . 2_676 H(21) H(18) 2.814 ? . 2_576 H(22) Pt(1) 3.558 ? . 2_576 H(22) H(18) 2.953 ? . 2_576 H(22) H(22) 3.305 ? . 2_576 #============================================================================== # 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 #============================================================================== # Attachment '11.cif' data___alex66off _database_code_depnum_ccdc_archive 'CCDC 766309' #TrackingRef '11.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C26 H26 I2 O2 P2 Pt ' _chemical_formula_moiety 'C26 H26 I2 O2 P2 Pt ' _chemical_formula_weight 881.34 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 c 1' _symmetry_space_group_name_Hall 'C -2yc' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 +X,-Y,1/2+Z 3 1/2+X,1/2+Y,+Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.456(4) _cell_length_b 17.143(7) _cell_length_c 15.597(6) _cell_angle_alpha 90.0000 _cell_angle_beta 104.500(3) _cell_angle_gamma 90.0000 _cell_volume 2706.7(19) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4340 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 32.5 _cell_measurement_temperature 125.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 2.163 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1648.00 _exptl_absorpt_coefficient_mu 7.585 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.4157 _exptl_absorpt_correction_T_max 0.7023 _exptl_absorpt_process_details CrystalClear #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 11522 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_theta_max 25.37 _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 #============================================================================== # 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 4748 _reflns_number_gt 4512 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0267 _refine_ls_wR_factor_ref 0.0467 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4748 _refine_ls_number_parameters 301 _refine_ls_goodness_of_fit_ref 0.807 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 0.94 _refine_diff_density_min -1.00 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2359 Friedel Pairs' _refine_ls_abs_structure_Flack 0.001(4) 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) ; I I -0.474 1.812 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; P P 0.102 0.094 ; 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 0.97138(2) 0.225498(14) 0.87397(2) 0.01404(5) Uani 1.00 1 d . . . I(1) I 0.74452(4) 0.15564(3) 0.88039(3) 0.02109(12) Uani 1.00 1 d . . . I(2) I 1.06648(5) 0.08554(3) 0.85164(3) 0.02251(12) Uani 1.00 1 d . . . P(1) P 0.86747(18) 0.33737(11) 0.88982(13) 0.0149(4) Uani 1.00 1 d . . . P(2) P 1.15529(18) 0.28776(11) 0.86111(12) 0.0157(4) Uani 1.00 1 d . . . O(1) O 0.9626(5) 0.4094(2) 0.8811(3) 0.0164(10) Uani 1.00 1 d . . . O(2) O 1.2758(4) 0.2345(2) 0.8477(3) 0.0215(11) Uani 1.00 1 d . . . C(1) C 0.9218(8) 0.4894(4) 0.8846(6) 0.0302(19) Uani 1.00 1 d . . . C(2) C 0.7216(7) 0.3538(4) 0.8016(4) 0.0139(16) Uani 1.00 1 d . . . C(3) C 0.7429(7) 0.3627(4) 0.7163(5) 0.0195(17) Uani 1.00 1 d . . . C(4) C 0.6375(8) 0.3735(4) 0.6425(5) 0.0241(19) Uani 1.00 1 d . . . C(5) C 0.5085(7) 0.3755(4) 0.6530(5) 0.0214(17) Uani 1.00 1 d . . . C(6) C 0.4877(7) 0.3673(4) 0.7367(5) 0.0228(17) Uani 1.00 1 d . . . C(7) C 0.5931(7) 0.3560(4) 0.8103(5) 0.0213(17) Uani 1.00 1 d . . . C(8) C 0.8295(7) 0.3509(4) 0.9959(5) 0.0170(16) Uani 1.00 1 d . . . C(9) C 0.7491(7) 0.4128(4) 1.0115(5) 0.0220(17) Uani 1.00 1 d . . . C(10) C 0.7391(8) 0.4276(4) 1.0964(5) 0.0256(18) Uani 1.00 1 d . . . C(11) C 0.8071(8) 0.3834(4) 1.1662(5) 0.027(2) Uani 1.00 1 d . . . C(12) C 0.8859(8) 0.3228(4) 1.1522(5) 0.0266(19) Uani 1.00 1 d . . . C(13) C 0.8958(7) 0.3065(4) 1.0661(4) 0.0183(16) Uani 1.00 1 d . . . C(14) C 1.3668(7) 0.1994(4) 0.9223(5) 0.029(2) Uani 1.00 1 d . . . C(15) C 1.1305(7) 0.3415(4) 0.7578(5) 0.0194(17) Uani 1.00 1 d . . . C(16) C 1.1264(7) 0.2965(5) 0.6819(5) 0.0282(19) Uani 1.00 1 d . . . C(17) C 1.1259(8) 0.3316(6) 0.6017(5) 0.038(2) Uani 1.00 1 d . . . C(18) C 1.1217(8) 0.4110(6) 0.5954(6) 0.038(2) Uani 1.00 1 d . . . C(19) C 1.1175(8) 0.4569(5) 0.6675(6) 0.039(2) Uani 1.00 1 d . . . C(20) C 1.1256(7) 0.4213(4) 0.7506(5) 0.0296(19) Uani 1.00 1 d . . . C(21) C 1.2348(7) 0.3500(4) 0.9535(4) 0.0172(16) Uani 1.00 1 d . . . C(22) C 1.3230(7) 0.4087(4) 0.9445(5) 0.0217(17) Uani 1.00 1 d . . . C(23) C 1.3903(7) 0.4499(4) 1.0163(5) 0.0237(17) Uani 1.00 1 d . . . C(24) C 1.3775(8) 0.4304(5) 1.0998(5) 0.032(2) Uani 1.00 1 d . . . C(25) C 1.2944(8) 0.3704(4) 1.1108(5) 0.026(2) Uani 1.00 1 d . . . C(26) C 1.2217(7) 0.3304(4) 1.0370(5) 0.0212(17) Uani 1.00 1 d . . . H(1) H 0.9842 0.5237 0.8654 0.036 Uiso 1.00 1 c R . . H(2) H 0.9202 0.5026 0.9455 0.036 Uiso 1.00 1 c R . . H(3) H 0.8305 0.3614 0.7092 0.023 Uiso 1.00 1 c R . . H(4) H 0.6531 0.3793 0.5854 0.029 Uiso 1.00 1 c R . . H(5) H 0.4359 0.3825 0.6030 0.026 Uiso 1.00 1 c R . . H(6) H 0.4002 0.3693 0.7440 0.027 Uiso 1.00 1 c R . . H(7) H 0.5767 0.3499 0.8672 0.026 Uiso 1.00 1 c R . . H(8) H 0.8333 0.4963 0.8455 0.036 Uiso 1.00 1 c R . . H(9) H 0.7022 0.4442 0.9636 0.026 Uiso 1.00 1 c R . . H(10) H 0.6844 0.4690 1.1066 0.031 Uiso 1.00 1 c R . . H(11) H 0.7998 0.3946 1.2245 0.033 Uiso 1.00 1 c R . . H(12) H 0.9333 0.2923 1.2006 0.032 Uiso 1.00 1 c R . . H(13) H 0.9489 0.2642 1.0562 0.022 Uiso 1.00 1 c R . . H(14) H 1.4353 0.1713 0.9019 0.035 Uiso 1.00 1 c R . . H(15) H 1.3192 0.1628 0.9514 0.035 Uiso 1.00 1 c R . . H(16) H 1.1239 0.2412 0.6855 0.034 Uiso 1.00 1 c R . . H(17) H 1.1285 0.3006 0.5516 0.046 Uiso 1.00 1 c R . . H(18) H 1.1217 0.4351 0.5406 0.046 Uiso 1.00 1 c R . . H(19) H 1.1093 0.5119 0.6613 0.047 Uiso 1.00 1 c R . . H(20) H 1.1276 0.4526 0.8012 0.036 Uiso 1.00 1 c R . . H(21) H 1.4078 0.2401 0.9643 0.035 Uiso 1.00 1 c R . . H(22) H 1.3363 0.4199 0.8878 0.026 Uiso 1.00 1 c R . . H(23) H 1.4459 0.4919 1.0090 0.028 Uiso 1.00 1 c R . . H(24) H 1.4260 0.4584 1.1500 0.039 Uiso 1.00 1 c R . . H(25) H 1.2870 0.3566 1.1684 0.031 Uiso 1.00 1 c R . . H(26) H 1.1632 0.2898 1.0438 0.025 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) 0.01656(13) 0.01313(13) 0.01328(13) 0.00189(14) 0.00533(10) 0.00027(13) I(1) 0.0219(2) 0.0180(2) 0.0264(2) -0.0027(2) 0.0116(2) -0.0005(2) I(2) 0.0270(2) 0.0155(2) 0.0267(2) 0.0062(2) 0.0100(2) 0.0000(2) P(1) 0.0153(9) 0.0155(9) 0.0152(10) 0.0018(8) 0.0065(8) 0.0026(8) P(2) 0.0181(10) 0.0182(10) 0.0115(9) 0.0028(8) 0.0051(8) 0.0003(7) O(1) 0.018(2) 0.009(2) 0.023(2) 0.004(2) 0.007(2) 0.004(2) O(2) 0.021(2) 0.023(2) 0.020(2) 0.007(2) 0.006(2) -0.002(2) C(1) 0.036(4) 0.014(3) 0.040(5) 0.000(3) 0.007(4) -0.004(3) C(2) 0.019(3) 0.008(3) 0.016(4) -0.001(3) 0.005(3) -0.004(3) C(3) 0.021(3) 0.023(4) 0.016(4) 0.001(3) 0.008(3) 0.001(3) C(4) 0.038(5) 0.019(4) 0.012(4) -0.011(4) -0.001(3) 0.004(3) C(5) 0.029(4) 0.009(3) 0.021(4) -0.000(3) -0.003(3) -0.001(3) C(6) 0.018(4) 0.020(4) 0.029(4) 0.001(3) 0.002(3) -0.006(3) C(7) 0.030(4) 0.019(4) 0.015(4) 0.000(3) 0.006(3) -0.001(3) C(8) 0.020(3) 0.016(3) 0.019(4) -0.002(3) 0.011(3) -0.002(3) C(9) 0.028(4) 0.024(4) 0.015(4) 0.014(3) 0.008(3) 0.005(3) C(10) 0.035(4) 0.015(4) 0.029(4) 0.003(3) 0.011(4) -0.002(3) C(11) 0.039(5) 0.027(4) 0.022(4) 0.001(4) 0.018(4) -0.005(3) C(12) 0.045(5) 0.020(4) 0.014(4) 0.008(4) 0.005(4) -0.001(3) C(13) 0.022(4) 0.017(3) 0.014(3) 0.004(3) 0.001(3) -0.005(3) C(14) 0.025(4) 0.022(4) 0.037(5) 0.007(3) -0.000(3) -0.003(3) C(15) 0.016(3) 0.027(4) 0.014(4) -0.003(3) 0.003(3) -0.002(3) C(16) 0.021(4) 0.044(5) 0.018(4) -0.007(4) 0.003(3) -0.006(3) C(17) 0.025(4) 0.077(7) 0.013(4) -0.005(5) 0.006(3) -0.001(4) C(18) 0.022(4) 0.075(8) 0.018(5) 0.011(5) 0.006(4) 0.019(5) C(19) 0.031(5) 0.046(5) 0.044(6) 0.009(4) 0.015(4) 0.031(5) C(20) 0.027(4) 0.034(5) 0.032(5) 0.002(4) 0.015(3) 0.005(4) C(21) 0.019(3) 0.022(4) 0.008(3) 0.001(3) -0.004(3) -0.005(3) C(22) 0.022(4) 0.021(4) 0.022(4) 0.000(3) 0.006(3) 0.002(3) C(23) 0.032(4) 0.021(4) 0.017(4) -0.002(3) 0.006(3) -0.003(3) C(24) 0.039(5) 0.039(5) 0.016(4) -0.008(4) 0.000(4) -0.008(3) C(25) 0.026(4) 0.039(5) 0.013(4) -0.010(4) 0.005(3) 0.002(4) C(26) 0.018(3) 0.026(4) 0.018(4) -0.001(3) 0.002(3) 0.010(3) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement SHELXL _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) 2.6814(5) yes . . Pt(1) I(2) 2.6533(5) yes . . Pt(1) P(1) 2.2481(19) yes . . Pt(1) P(2) 2.2518(19) yes . . P(1) O(1) 1.613(5) yes . . P(1) C(2) 1.802(6) yes . . P(1) C(8) 1.811(8) yes . . P(2) O(2) 1.612(5) yes . . P(2) C(15) 1.818(8) yes . . P(2) C(21) 1.819(7) yes . . O(1) C(1) 1.441(8) yes . . O(2) C(14) 1.437(8) yes . . C(2) C(3) 1.411(11) yes . . C(2) C(7) 1.384(11) yes . . C(3) C(4) 1.392(10) yes . . C(4) C(5) 1.399(12) yes . . C(5) C(6) 1.383(12) yes . . C(6) C(7) 1.392(9) yes . . C(8) C(9) 1.412(11) yes . . C(8) C(13) 1.370(9) yes . . C(9) C(10) 1.378(11) yes . . C(10) C(11) 1.370(10) yes . . C(11) C(12) 1.377(12) yes . . C(12) C(13) 1.400(11) yes . . C(15) C(16) 1.405(11) yes . . C(15) C(20) 1.373(11) yes . . C(16) C(17) 1.387(12) yes . . C(17) C(18) 1.365(15) yes . . C(18) C(19) 1.382(14) yes . . C(19) C(20) 1.415(13) yes . . C(21) C(22) 1.395(10) yes . . C(21) C(26) 1.384(11) yes . . C(22) C(23) 1.361(10) yes . . C(23) C(24) 1.384(12) yes . . C(24) C(25) 1.385(12) yes . . C(25) C(26) 1.391(10) yes . . C(1) H(1) 0.980 no . . C(1) H(2) 0.980 no . . C(1) H(8) 0.980 no . . C(3) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(5) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(7) H(7) 0.950 no . . C(9) H(9) 0.950 no . . C(10) H(10) 0.950 no . . C(11) H(11) 0.950 no . . C(12) H(12) 0.950 no . . C(13) H(13) 0.950 no . . C(14) H(14) 0.980 no . . C(14) H(15) 0.980 no . . C(14) H(21) 0.980 no . . C(16) H(16) 0.950 no . . C(17) H(17) 0.950 no . . C(18) H(18) 0.950 no . . C(19) H(19) 0.950 no . . C(20) H(20) 0.950 no . . C(22) H(22) 0.950 no . . C(23) H(23) 0.950 no . . C(24) H(24) 0.950 no . . C(25) H(25) 0.950 no . . C(26) H(26) 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(2) 88.003(17) yes . . . I(1) Pt(1) P(1) 85.44(5) yes . . . I(1) Pt(1) P(2) 176.58(4) yes . . . I(2) Pt(1) P(1) 173.29(4) yes . . . I(2) Pt(1) P(2) 93.47(5) yes . . . P(1) Pt(1) P(2) 93.01(7) yes . . . Pt(1) P(1) O(1) 108.6(2) yes . . . Pt(1) P(1) C(2) 112.9(2) yes . . . Pt(1) P(1) C(8) 115.6(2) yes . . . O(1) P(1) C(2) 103.8(3) yes . . . O(1) P(1) C(8) 105.0(3) yes . . . C(2) P(1) C(8) 109.9(3) yes . . . Pt(1) P(2) O(2) 117.1(2) yes . . . Pt(1) P(2) C(15) 112.6(2) yes . . . Pt(1) P(2) C(21) 116.0(2) yes . . . O(2) P(2) C(15) 96.6(3) yes . . . O(2) P(2) C(21) 102.6(3) yes . . . C(15) P(2) C(21) 109.9(3) yes . . . P(1) O(1) C(1) 122.1(5) yes . . . P(2) O(2) C(14) 120.9(5) yes . . . P(1) C(2) C(3) 115.7(5) yes . . . P(1) C(2) C(7) 125.8(6) yes . . . C(3) C(2) C(7) 118.4(6) yes . . . C(2) C(3) C(4) 121.0(7) yes . . . C(3) C(4) C(5) 119.6(7) yes . . . C(4) C(5) C(6) 119.5(6) yes . . . C(5) C(6) C(7) 120.9(7) yes . . . C(2) C(7) C(6) 120.7(7) yes . . . P(1) C(8) C(9) 122.0(5) yes . . . P(1) C(8) C(13) 118.4(6) yes . . . C(9) C(8) C(13) 119.0(7) yes . . . C(8) C(9) C(10) 119.7(6) yes . . . C(9) C(10) C(11) 120.9(7) yes . . . C(10) C(11) C(12) 120.1(8) yes . . . C(11) C(12) C(13) 119.6(7) yes . . . C(8) C(13) C(12) 120.7(7) yes . . . P(2) C(15) C(16) 115.8(6) yes . . . P(2) C(15) C(20) 124.9(6) yes . . . C(16) C(15) C(20) 119.1(7) yes . . . C(15) C(16) C(17) 120.9(8) yes . . . C(16) C(17) C(18) 119.4(9) yes . . . C(17) C(18) C(19) 121.1(9) yes . . . C(18) C(19) C(20) 119.6(8) yes . . . C(15) C(20) C(19) 119.8(8) yes . . . P(2) C(21) C(22) 121.7(6) yes . . . P(2) C(21) C(26) 118.0(5) yes . . . C(22) C(21) C(26) 119.6(6) yes . . . C(21) C(22) C(23) 120.7(7) yes . . . C(22) C(23) C(24) 119.8(7) yes . . . C(23) C(24) C(25) 120.5(7) yes . . . C(24) C(25) C(26) 119.5(8) yes . . . C(21) C(26) C(25) 119.8(7) yes . . . O(1) C(1) H(1) 109.5 no . . . O(1) C(1) H(2) 109.5 no . . . O(1) C(1) H(8) 109.5 no . . . H(1) C(1) H(2) 109.5 no . . . H(1) C(1) H(8) 109.5 no . . . H(2) C(1) H(8) 109.5 no . . . C(2) C(3) H(3) 119.5 no . . . C(4) C(3) H(3) 119.5 no . . . C(3) C(4) H(4) 120.2 no . . . C(5) C(4) H(4) 120.2 no . . . C(4) C(5) H(5) 120.3 no . . . C(6) C(5) H(5) 120.3 no . . . C(5) C(6) H(6) 119.6 no . . . C(7) C(6) H(6) 119.5 no . . . C(2) C(7) H(7) 119.7 no . . . C(6) C(7) H(7) 119.7 no . . . C(8) C(9) H(9) 120.2 no . . . C(10) C(9) H(9) 120.2 no . . . C(9) C(10) H(10) 119.5 no . . . C(11) C(10) H(10) 119.5 no . . . C(10) C(11) H(11) 119.9 no . . . C(12) C(11) H(11) 119.9 no . . . C(11) C(12) H(12) 120.2 no . . . C(13) C(12) H(12) 120.2 no . . . C(8) C(13) H(13) 119.7 no . . . C(12) C(13) H(13) 119.7 no . . . O(2) C(14) H(14) 109.5 no . . . O(2) C(14) H(15) 109.5 no . . . O(2) C(14) H(21) 109.5 no . . . H(14) C(14) H(15) 109.5 no . . . H(14) C(14) H(21) 109.5 no . . . H(15) C(14) H(21) 109.5 no . . . C(15) C(16) H(16) 119.5 no . . . C(17) C(16) H(16) 119.5 no . . . C(16) C(17) H(17) 120.3 no . . . C(18) C(17) H(17) 120.3 no . . . C(17) C(18) H(18) 119.5 no . . . C(19) C(18) H(18) 119.5 no . . . C(18) C(19) H(19) 120.2 no . . . C(20) C(19) H(19) 120.2 no . . . C(15) C(20) H(20) 120.1 no . . . C(19) C(20) H(20) 120.1 no . . . C(21) C(22) H(22) 119.7 no . . . C(23) C(22) H(22) 119.7 no . . . C(22) C(23) H(23) 120.1 no . . . C(24) C(23) H(23) 120.1 no . . . C(23) C(24) H(24) 119.7 no . . . C(25) C(24) H(24) 119.7 no . . . C(24) C(25) H(25) 120.2 no . . . C(26) C(25) H(25) 120.2 no . . . C(21) C(26) H(26) 120.1 no . . . C(25) C(26) H(26) 120.1 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) P(1) O(1) -174.6(2) ? . . . . I(1) Pt(1) P(1) C(2) -60.1(2) ? . . . . I(1) Pt(1) P(1) C(8) 67.7(2) ? . . . . I(2) Pt(1) P(2) O(2) -2.1(2) ? . . . . I(2) Pt(1) P(2) C(15) 108.6(2) ? . . . . I(2) Pt(1) P(2) C(21) -123.6(2) ? . . . . P(1) Pt(1) P(2) O(2) 179.7(2) ? . . . . P(1) Pt(1) P(2) C(15) -69.7(3) ? . . . . P(1) Pt(1) P(2) C(21) 58.2(2) ? . . . . P(2) Pt(1) P(1) O(1) 2.4(2) ? . . . . P(2) Pt(1) P(1) C(2) 116.9(3) ? . . . . P(2) Pt(1) P(1) C(8) -115.3(2) ? . . . . Pt(1) P(1) O(1) C(1) 177.4(5) ? . . . . Pt(1) P(1) C(2) C(3) -63.2(5) ? . . . . Pt(1) P(1) C(2) C(7) 114.9(6) ? . . . . Pt(1) P(1) C(8) C(9) -171.2(5) ? . . . . Pt(1) P(1) C(8) C(13) 18.1(6) ? . . . . O(1) P(1) C(2) C(3) 54.2(6) ? . . . . O(1) P(1) C(2) C(7) -127.7(6) ? . . . . C(2) P(1) O(1) C(1) 57.1(6) ? . . . . O(1) P(1) C(8) C(9) 69.1(6) ? . . . . O(1) P(1) C(8) C(13) -101.6(6) ? . . . . C(8) P(1) O(1) C(1) -58.3(6) ? . . . . C(2) P(1) C(8) C(9) -42.0(7) ? . . . . C(2) P(1) C(8) C(13) 147.4(5) ? . . . . C(8) P(1) C(2) C(3) 166.1(5) ? . . . . C(8) P(1) C(2) C(7) -15.8(7) ? . . . . Pt(1) P(2) O(2) C(14) -82.7(5) ? . . . . Pt(1) P(2) C(15) C(16) -76.1(6) ? . . . . Pt(1) P(2) C(15) C(20) 108.9(6) ? . . . . Pt(1) P(2) C(21) C(22) -160.6(5) ? . . . . Pt(1) P(2) C(21) C(26) 29.2(6) ? . . . . O(2) P(2) C(15) C(16) 46.9(6) ? . . . . O(2) P(2) C(15) C(20) -128.1(6) ? . . . . C(15) P(2) O(2) C(14) 157.8(5) ? . . . . O(2) P(2) C(21) C(22) 70.4(6) ? . . . . O(2) P(2) C(21) C(26) -99.8(6) ? . . . . C(21) P(2) O(2) C(14) 45.6(5) ? . . . . C(15) P(2) C(21) C(22) -31.5(7) ? . . . . C(15) P(2) C(21) C(26) 158.3(5) ? . . . . C(21) P(2) C(15) C(16) 152.9(5) ? . . . . C(21) P(2) C(15) C(20) -22.1(8) ? . . . . P(1) C(2) C(3) C(4) 178.1(5) ? . . . . P(1) C(2) C(7) C(6) -178.4(5) ? . . . . C(3) C(2) C(7) C(6) -0.3(8) ? . . . . C(7) C(2) C(3) C(4) -0.1(8) ? . . . . C(2) C(3) C(4) C(5) 0.1(9) ? . . . . C(3) C(4) C(5) C(6) 0.3(9) ? . . . . C(4) C(5) C(6) C(7) -0.8(10) ? . . . . C(5) C(6) C(7) C(2) 0.8(11) ? . . . . P(1) C(8) C(9) C(10) -170.4(6) ? . . . . P(1) C(8) C(13) C(12) 169.9(6) ? . . . . C(9) C(8) C(13) C(12) -1.0(11) ? . . . . C(13) C(8) C(9) C(10) 0.2(8) ? . . . . C(8) C(9) C(10) C(11) 0.6(11) ? . . . . C(9) C(10) C(11) C(12) -0.6(12) ? . . . . C(10) C(11) C(12) C(13) -0.2(9) ? . . . . C(11) C(12) C(13) C(8) 1.0(12) ? . . . . P(2) C(15) C(16) C(17) -171.2(6) ? . . . . P(2) C(15) C(20) C(19) 174.4(6) ? . . . . C(16) C(15) C(20) C(19) -0.5(8) ? . . . . C(20) C(15) C(16) C(17) 4.1(11) ? . . . . C(15) C(16) C(17) C(18) -3.8(11) ? . . . . C(16) C(17) C(18) C(19) -0.2(9) ? . . . . C(17) C(18) C(19) C(20) 3.8(12) ? . . . . C(18) C(19) C(20) C(15) -3.4(12) ? . . . . P(2) C(21) C(22) C(23) -174.1(5) ? . . . . P(2) C(21) C(26) C(25) 171.8(6) ? . . . . C(22) C(21) C(26) C(25) 1.4(11) ? . . . . C(26) C(21) C(22) C(23) -4.0(11) ? . . . . C(21) C(22) C(23) C(24) 4.0(11) ? . . . . C(22) C(23) C(24) C(25) -1.5(12) ? . . . . C(23) C(24) C(25) C(26) -1.1(12) ? . . . . C(24) C(25) C(26) C(21) 1.1(12) ? . . . . 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 O(2) C(11) 3.559(10) ? . 4_554 C(5) C(13) 3.488(9) ? . 4_454 C(6) C(12) 3.576(10) ? . 4_454 C(10) C(23) 3.567(11) ? . 1_455 C(11) O(2) 3.559(10) ? . 4_455 C(12) C(6) 3.576(10) ? . 4_555 C(12) C(16) 3.520(12) ? . 4_455 C(13) C(5) 3.488(9) ? . 4_555 C(14) C(17) 3.414(10) ? . 4_555 C(16) C(12) 3.520(12) ? . 4_554 C(17) C(14) 3.414(10) ? . 4_454 C(23) C(10) 3.567(11) ? . 1_655 Pt(1) H(25) 3.589 ? . 4_454 I(1) H(1) 3.502 ? . 3_445 I(1) H(14) 3.344 ? . 1_455 I(1) H(17) 3.285 ? . 4_455 I(1) H(18) 3.452 ? . 4_455 I(1) H(25) 3.451 ? . 4_454 I(2) H(4) 3.581 ? . 4_555 I(2) H(8) 3.205 ? . 3_545 I(2) H(9) 3.114 ? . 3_545 I(2) H(11) 3.525 ? . 4_554 I(2) H(23) 3.426 ? . 3_445 I(2) H(24) 3.209 ? . 4_454 O(2) H(6) 3.273 ? . 1_655 O(2) H(11) 2.983 ? . 4_554 O(2) H(12) 3.175 ? . 4_554 C(1) H(11) 3.198 ? . 2_564 C(1) H(14) 3.130 ? . 3_455 C(1) H(15) 3.411 ? . 3_455 C(1) H(18) 3.068 ? . 2_565 C(3) H(10) 3.332 ? . 2_564 C(4) H(10) 2.826 ? . 2_564 C(4) H(13) 3.152 ? . 4_454 C(4) H(23) 3.403 ? . 2_464 C(4) H(26) 3.238 ? . 4_454 C(5) H(10) 3.417 ? . 2_564 C(5) H(12) 3.120 ? . 4_454 C(5) H(13) 2.816 ? . 4_454 C(5) H(23) 3.146 ? . 2_464 C(5) H(24) 2.972 ? . 2_464 C(6) H(12) 2.822 ? . 4_454 C(6) H(13) 3.549 ? . 4_454 C(6) H(22) 3.277 ? . 1_455 C(6) H(24) 3.276 ? . 2_464 C(7) H(12) 3.280 ? . 4_454 C(7) H(22) 3.390 ? . 1_455 C(8) H(17) 3.583 ? . 4_455 C(9) H(23) 3.440 ? . 1_455 C(10) H(4) 3.423 ? . 2_565 C(10) H(16) 3.549 ? . 4_455 C(10) H(23) 3.222 ? . 1_455 C(11) H(1) 3.568 ? . 2_565 C(11) H(8) 3.429 ? . 2_565 C(11) H(16) 2.934 ? . 4_455 C(12) H(6) 3.580 ? . 4_555 C(12) H(16) 3.113 ? . 4_455 C(12) H(17) 3.474 ? . 4_455 C(13) H(5) 3.300 ? . 4_555 C(13) H(17) 3.304 ? . 4_455 C(14) H(1) 3.451 ? . 3_545 C(14) H(2) 3.424 ? . 3_545 C(14) H(11) 3.395 ? . 4_554 C(14) H(17) 2.965 ? . 4_555 C(15) H(6) 2.921 ? . 1_655 C(16) H(6) 3.051 ? . 1_655 C(16) H(12) 3.496 ? . 4_554 C(17) H(5) 3.351 ? . 1_655 C(17) H(6) 3.222 ? . 1_655 C(17) H(14) 3.251 ? . 4_454 C(17) H(15) 3.467 ? . 4_454 C(17) H(21) 2.975 ? . 4_454 C(18) H(2) 3.104 ? . 2_564 C(18) H(5) 3.293 ? . 1_655 C(18) H(6) 3.314 ? . 1_655 C(18) H(14) 3.456 ? . 4_454 C(19) H(6) 3.263 ? . 1_655 C(20) H(6) 3.033 ? . 1_655 C(22) H(6) 3.487 ? . 1_655 C(22) H(7) 3.333 ? . 1_655 C(23) H(5) 3.160 ? . 2_665 C(23) H(9) 3.558 ? . 1_655 C(23) H(10) 3.062 ? . 1_655 C(23) H(18) 3.528 ? . 2_565 C(24) H(5) 3.263 ? . 2_665 C(24) H(10) 3.252 ? . 1_655 C(24) H(18) 3.476 ? . 2_565 C(24) H(19) 3.333 ? . 2_565 C(25) H(19) 3.033 ? . 2_565 H(1) I(1) 3.502 ? . 3_555 H(1) C(11) 3.568 ? . 2_564 H(1) C(14) 3.451 ? . 3_455 H(1) H(11) 2.895 ? . 2_564 H(1) H(14) 2.670 ? . 3_455 H(1) H(15) 3.410 ? . 3_455 H(1) H(18) 2.840 ? . 2_565 H(2) C(14) 3.424 ? . 3_455 H(2) C(18) 3.104 ? . 2_565 H(2) H(14) 2.984 ? . 3_455 H(2) H(15) 2.953 ? . 3_455 H(2) H(18) 2.493 ? . 2_565 H(2) H(19) 3.460 ? . 2_565 H(3) H(10) 3.481 ? . 2_564 H(4) I(2) 3.581 ? . 4_454 H(4) C(10) 3.423 ? . 2_564 H(4) H(10) 2.631 ? . 2_564 H(4) H(13) 3.214 ? . 4_454 H(4) H(15) 3.118 ? . 4_454 H(4) H(23) 3.113 ? . 2_464 H(4) H(26) 2.979 ? . 4_454 H(5) C(13) 3.300 ? . 4_454 H(5) C(17) 3.351 ? . 1_455 H(5) C(18) 3.293 ? . 1_455 H(5) C(23) 3.160 ? . 2_464 H(5) C(24) 3.263 ? . 2_464 H(5) H(12) 3.364 ? . 4_454 H(5) H(13) 2.632 ? . 4_454 H(5) H(17) 3.414 ? . 1_455 H(5) H(18) 3.309 ? . 1_455 H(5) H(23) 2.621 ? . 2_464 H(5) H(24) 2.832 ? . 2_464 H(6) O(2) 3.273 ? . 1_455 H(6) C(12) 3.580 ? . 4_454 H(6) C(15) 2.921 ? . 1_455 H(6) C(16) 3.051 ? . 1_455 H(6) C(17) 3.222 ? . 1_455 H(6) C(18) 3.314 ? . 1_455 H(6) C(19) 3.263 ? . 1_455 H(6) C(20) 3.033 ? . 1_455 H(6) C(22) 3.487 ? . 1_455 H(6) H(12) 2.893 ? . 4_454 H(6) H(16) 3.561 ? . 1_455 H(6) H(20) 3.498 ? . 1_455 H(6) H(22) 2.642 ? . 1_455 H(6) H(24) 3.337 ? . 2_464 H(7) C(22) 3.333 ? . 1_455 H(7) H(14) 3.501 ? . 1_455 H(7) H(21) 3.209 ? . 1_455 H(7) H(22) 2.875 ? . 1_455 H(8) I(2) 3.205 ? . 3_455 H(8) C(11) 3.429 ? . 2_564 H(8) H(11) 2.617 ? . 2_564 H(8) H(14) 3.231 ? . 3_455 H(8) H(15) 3.321 ? . 3_455 H(9) I(2) 3.114 ? . 3_455 H(9) C(23) 3.558 ? . 1_455 H(9) H(23) 3.050 ? . 1_455 H(10) C(3) 3.332 ? . 2_565 H(10) C(4) 2.826 ? . 2_565 H(10) C(5) 3.417 ? . 2_565 H(10) C(23) 3.062 ? . 1_455 H(10) C(24) 3.252 ? . 1_455 H(10) H(3) 3.481 ? . 2_565 H(10) H(4) 2.631 ? . 2_565 H(10) H(23) 2.605 ? . 1_455 H(10) H(24) 2.950 ? . 1_455 H(11) I(2) 3.525 ? . 4_455 H(11) O(2) 2.983 ? . 4_455 H(11) C(1) 3.198 ? . 2_565 H(11) C(14) 3.395 ? . 4_455 H(11) H(1) 2.895 ? . 2_565 H(11) H(8) 2.617 ? . 2_565 H(11) H(14) 2.997 ? . 4_455 H(11) H(16) 2.935 ? . 4_455 H(12) O(2) 3.175 ? . 4_455 H(12) C(5) 3.120 ? . 4_555 H(12) C(6) 2.822 ? . 4_555 H(12) C(7) 3.280 ? . 4_555 H(12) C(16) 3.496 ? . 4_455 H(12) H(5) 3.364 ? . 4_555 H(12) H(6) 2.893 ? . 4_555 H(12) H(14) 3.197 ? . 4_455 H(12) H(16) 3.235 ? . 4_455 H(13) C(4) 3.152 ? . 4_555 H(13) C(5) 2.816 ? . 4_555 H(13) C(6) 3.549 ? . 4_555 H(13) H(4) 3.214 ? . 4_555 H(13) H(5) 2.632 ? . 4_555 H(13) H(17) 3.514 ? . 4_455 H(14) I(1) 3.344 ? . 1_655 H(14) C(1) 3.130 ? . 3_545 H(14) C(17) 3.251 ? . 4_555 H(14) C(18) 3.456 ? . 4_555 H(14) H(1) 2.670 ? . 3_545 H(14) H(2) 2.984 ? . 3_545 H(14) H(7) 3.501 ? . 1_655 H(14) H(8) 3.231 ? . 3_545 H(14) H(11) 2.997 ? . 4_554 H(14) H(12) 3.197 ? . 4_554 H(14) H(17) 2.720 ? . 4_555 H(14) H(18) 3.113 ? . 4_555 H(15) C(1) 3.411 ? . 3_545 H(15) C(17) 3.467 ? . 4_555 H(15) H(1) 3.410 ? . 3_545 H(15) H(2) 2.953 ? . 3_545 H(15) H(4) 3.118 ? . 4_555 H(15) H(8) 3.321 ? . 3_545 H(15) H(17) 3.280 ? . 4_555 H(15) H(18) 3.544 ? . 4_555 H(16) C(10) 3.549 ? . 4_554 H(16) C(11) 2.934 ? . 4_554 H(16) C(12) 3.113 ? . 4_554 H(16) H(6) 3.561 ? . 1_655 H(16) H(11) 2.935 ? . 4_554 H(16) H(12) 3.235 ? . 4_554 H(17) I(1) 3.285 ? . 4_554 H(17) C(8) 3.583 ? . 4_554 H(17) C(12) 3.474 ? . 4_554 H(17) C(13) 3.304 ? . 4_554 H(17) C(14) 2.965 ? . 4_454 H(17) H(5) 3.414 ? . 1_655 H(17) H(13) 3.514 ? . 4_554 H(17) H(14) 2.720 ? . 4_454 H(17) H(15) 3.280 ? . 4_454 H(17) H(21) 2.468 ? . 4_454 H(18) I(1) 3.452 ? . 4_554 H(18) C(1) 3.068 ? . 2_564 H(18) C(23) 3.528 ? . 2_564 H(18) C(24) 3.476 ? . 2_564 H(18) H(1) 2.840 ? . 2_564 H(18) H(2) 2.493 ? . 2_564 H(18) H(5) 3.309 ? . 1_655 H(18) H(14) 3.113 ? . 4_454 H(18) H(15) 3.544 ? . 4_454 H(19) C(24) 3.333 ? . 2_564 H(19) C(25) 3.033 ? . 2_564 H(19) H(2) 3.460 ? . 2_564 H(19) H(24) 3.399 ? . 2_564 H(19) H(25) 2.906 ? . 2_564 H(20) H(6) 3.498 ? . 1_655 H(21) C(17) 2.975 ? . 4_555 H(21) H(7) 3.209 ? . 1_655 H(21) H(17) 2.468 ? . 4_555 H(22) C(6) 3.277 ? . 1_655 H(22) C(7) 3.390 ? . 1_655 H(22) H(6) 2.642 ? . 1_655 H(22) H(7) 2.875 ? . 1_655 H(23) I(2) 3.426 ? . 3_555 H(23) C(4) 3.403 ? . 2_665 H(23) C(5) 3.146 ? . 2_665 H(23) C(9) 3.440 ? . 1_655 H(23) C(10) 3.222 ? . 1_655 H(23) H(4) 3.113 ? . 2_665 H(23) H(5) 2.621 ? . 2_665 H(23) H(9) 3.050 ? . 1_655 H(23) H(10) 2.605 ? . 1_655 H(24) I(2) 3.209 ? . 4_555 H(24) C(5) 2.972 ? . 2_665 H(24) C(6) 3.276 ? . 2_665 H(24) H(5) 2.832 ? . 2_665 H(24) H(6) 3.337 ? . 2_665 H(24) H(10) 2.950 ? . 1_655 H(24) H(19) 3.399 ? . 2_565 H(25) Pt(1) 3.589 ? . 4_555 H(25) I(1) 3.451 ? . 4_555 H(25) H(19) 2.906 ? . 2_565 H(26) C(4) 3.238 ? . 4_555 H(26) H(4) 2.979 ? . 4_555 #============================================================================== # 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 #============================================================================== # Attachment '12.cif' data__12 _database_code_depnum_ccdc_archive 'CCDC 766310' #TrackingRef '12.cif' _audit_creation_date 2010-05-28 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'Pt I2 P2 C36 H32 O' _chemical_formula_moiety 'Pt I2 P2 C36 H32 O' _chemical_formula_weight 991.49 _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 9.8227(5) _cell_length_b 10.4994(6) _cell_length_c 17.7427(13) _cell_angle_alpha 86.757(6) _cell_angle_beta 77.704(6) _cell_angle_gamma 70.376(5) _cell_volume 1683.78(18) _cell_formula_units_Z 2 _cell_measurement_reflns_used 15999 _cell_measurement_theta_min 3.10 _cell_measurement_theta_max 27.53 _cell_measurement_temperature 125 #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.09 _exptl_crystal_density_diffrn 1.955 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 940.00 _exptl_absorpt_coefficient_mu 6.107 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury275R CCD (SCX mini)' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 6.849 _diffrn_reflns_number 17776 _diffrn_reflns_av_R_equivalents 0.0457 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.998 _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 -22 _diffrn_reflns_limit_l_max 23 _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). The oxygen atom of the water solvate was refined isotropically. ; _reflns_number_total 7694 _reflns_number_gt 4976 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0403 _refine_ls_wR_factor_ref 0.0922 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5893 _refine_ls_number_parameters 389 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0361P)^2^+10.6294P] 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 2.020 _refine_diff_density_min -1.150 _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 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) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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) ; #============================================================================== # 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 0.16515(3) 0.56653(3) 0.269522(17) 0.01336(10) Uani 1.00 2 d . . . I(1) I 0.22060(6) 0.36713(5) 0.16904(3) 0.02253(14) Uani 1.00 2 d . . . I(2) I 0.34830(6) 0.39125(5) 0.34595(3) 0.02522(15) Uani 1.00 2 d . . . P(1) P 0.0362(2) 0.7018(2) 0.18439(12) 0.0150(4) Uani 1.00 2 d . . . P(2) P 0.1092(2) 0.7267(2) 0.36298(12) 0.0150(4) Uani 1.00 2 d . . . O(1) O 0.6246(8) 1.9016(6) 0.0297(4) 0.0198(16) Uiso 0.90 2 d P . . O(2) O 0.367(4) 1.089(5) 0.011(2) 0.04(2) Uani 0.10 2 d P . . C(1) C -0.0656(8) 0.8826(8) 0.2040(4) 0.0165(17) Uani 1.00 2 d . . . C(2) C -0.2182(9) 0.9386(9) 0.2191(5) 0.0213(18) Uani 1.00 2 d . . . C(3) C -0.2868(9) 1.0758(8) 0.2295(5) 0.028(2) Uani 1.00 2 d . . . C(4) C -0.2060(10) 1.1618(9) 0.2270(5) 0.027(2) Uani 1.00 2 d . . . C(5) C -0.0526(10) 1.1082(8) 0.2122(5) 0.028(2) Uani 1.00 2 d . . . C(6) C 0.0161(9) 0.9694(8) 0.1998(5) 0.0201(18) Uani 1.00 2 d . . . C(7) C 0.1574(8) 0.7170(8) 0.0936(4) 0.0165(17) Uani 1.00 2 d . . . C(8) C 0.0966(9) 0.8032(9) 0.0371(5) 0.0238(19) Uani 1.00 2 d . . . C(9) C 0.1840(10) 0.8260(9) -0.0306(5) 0.031(2) Uani 1.00 2 d . . . C(10) C 0.3367(10) 0.7640(9) -0.0428(5) 0.028(2) Uani 1.00 2 d . . . C(11) C 0.3985(9) 0.6806(8) 0.0128(5) 0.0212(18) Uani 1.00 2 d . . . C(12) C 0.3099(9) 0.6563(8) 0.0808(5) 0.0170(17) Uani 1.00 2 d . . . C(13) C -0.1014(9) 0.6354(8) 0.1620(5) 0.0186(17) Uani 1.00 2 d . . . C(14) C -0.1072(9) 0.6088(9) 0.0879(5) 0.028(2) Uani 1.00 2 d . . . C(15) C -0.2138(10) 0.5549(9) 0.0767(5) 0.030(2) Uani 1.00 2 d . . . C(16) C -0.3151(10) 0.5310(9) 0.1371(5) 0.030(2) Uani 1.00 2 d . . . C(17) C -0.3086(9) 0.5597(9) 0.2105(5) 0.0265(20) Uani 1.00 2 d . . . C(18) C -0.2028(9) 0.6099(8) 0.2233(5) 0.0227(19) Uani 1.00 2 d . . . C(19) C 0.1543(9) 0.6809(8) 0.4582(5) 0.0194(18) Uani 1.00 2 d . . . C(20) C 0.0537(10) 0.6655(8) 0.5219(5) 0.0238(19) Uani 1.00 2 d . . . C(21) C 0.0915(11) 0.6425(9) 0.5945(5) 0.030(2) Uani 1.00 2 d . . . C(22) C 0.2331(11) 0.6289(9) 0.6014(5) 0.030(2) Uani 1.00 2 d . . . C(23) C 0.3360(11) 0.6411(9) 0.5383(5) 0.033(2) Uani 1.00 2 d . . . C(24) C 0.2981(10) 0.6651(9) 0.4667(5) 0.0268(20) Uani 1.00 2 d . . . C(25) C 0.2038(9) 0.8478(8) 0.3348(5) 0.0186(18) Uani 1.00 2 d . . . C(26) C 0.3142(9) 0.8238(9) 0.2700(5) 0.0263(20) Uani 1.00 2 d . . . C(27) C 0.3853(10) 0.9186(11) 0.2467(6) 0.038(3) Uani 1.00 2 d . . . C(28) C 0.3442(11) 1.0353(10) 0.2894(7) 0.045(3) Uani 1.00 2 d . . . C(29) C 0.2408(11) 1.0557(9) 0.3553(7) 0.044(3) Uani 1.00 2 d . . . C(30) C 0.1723(10) 0.9650(9) 0.3792(6) 0.032(2) Uani 1.00 2 d . . . C(31) C -0.0904(9) 0.8107(8) 0.3880(4) 0.0204(18) Uani 1.00 2 d . . . C(32) C -0.1629(10) 0.9479(9) 0.3927(5) 0.028(2) Uani 1.00 2 d . . . C(33) C -0.3174(10) 0.9975(11) 0.4113(5) 0.037(3) Uani 1.00 2 d . . . C(34) C -0.3976(10) 0.9109(12) 0.4230(5) 0.043(3) Uani 1.00 2 d . . . C(35) C -0.3249(10) 0.7716(11) 0.4205(5) 0.038(3) Uani 1.00 2 d . . . C(36) C -0.1714(9) 0.7217(9) 0.4024(5) 0.028(2) Uani 1.00 2 d . . . H(2) H -0.2762 0.8813 0.2224 0.026 Uiso 1.00 2 calc R . . H(3) H -0.3915 1.1122 0.2385 0.034 Uiso 1.00 2 calc R . . H(4) H -0.2545 1.2563 0.2352 0.032 Uiso 1.00 2 calc R . . H(5) H 0.0048 1.1657 0.2105 0.033 Uiso 1.00 2 calc R . . H(6) H 0.1209 0.9332 0.1882 0.024 Uiso 1.00 2 calc R . . H(8) H -0.0073 0.8469 0.0457 0.029 Uiso 1.00 2 calc R . . H(9) H 0.1405 0.8835 -0.0685 0.037 Uiso 1.00 2 calc R . . H(10) H 0.3980 0.7791 -0.0891 0.033 Uiso 1.00 2 calc R . . H(11) H 0.5027 0.6393 0.0047 0.025 Uiso 1.00 2 calc R . . H(12) H 0.3538 0.5982 0.1184 0.020 Uiso 1.00 2 calc R . . H(14) H -0.0399 0.6267 0.0451 0.033 Uiso 1.00 2 calc R . . H(15) H -0.2163 0.5341 0.0257 0.036 Uiso 1.00 2 calc R . . H(16) H -0.3877 0.4955 0.1283 0.036 Uiso 1.00 2 calc R . . H(17) H -0.3783 0.5448 0.2531 0.032 Uiso 1.00 2 calc R . . H(18) H -0.1989 0.6273 0.2747 0.027 Uiso 1.00 2 calc R . . H(19) H -0.3674 1.0923 0.4158 0.045 Uiso 1.00 2 calc R . . H(20) H -0.0422 0.6705 0.5167 0.029 Uiso 1.00 2 calc R . . H(21) H 0.0201 0.6364 0.6388 0.036 Uiso 1.00 2 calc R . . H(22) H 0.2595 0.6108 0.6504 0.036 Uiso 1.00 2 calc R . . H(23) H 0.4327 0.6332 0.5437 0.040 Uiso 1.00 2 calc R . . H(24) H 0.3702 0.6709 0.4228 0.032 Uiso 1.00 2 calc R . . H(25) H -0.1084 1.0088 0.3836 0.034 Uiso 1.00 2 calc R . . H(26) H 0.3423 0.7424 0.2409 0.032 Uiso 1.00 2 calc R . . H(27) H 0.4615 0.9025 0.2017 0.045 Uiso 1.00 2 calc R . . H(28) H 0.3887 1.1022 0.2724 0.054 Uiso 1.00 2 calc R . . H(29) H 0.2162 1.1355 0.3853 0.052 Uiso 1.00 2 calc R . . H(30) H 0.1019 0.9801 0.4265 0.038 Uiso 1.00 2 calc R . . H(34) H -0.5024 0.9457 0.4328 0.052 Uiso 1.00 2 calc R . . H(35) H -0.3799 0.7112 0.4311 0.046 Uiso 1.00 2 calc R . . H(36) H -0.1213 0.6268 0.3999 0.034 Uiso 1.00 2 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 Pt(1) 0.01267(16) 0.01318(16) 0.01320(16) -0.00258(11) -0.00309(12) -0.00057(11) I(1) 0.0281(3) 0.0166(3) 0.0205(3) -0.0035(2) -0.0053(2) -0.0033(2) I(2) 0.0283(3) 0.0166(3) 0.0312(3) -0.0007(2) -0.0179(3) -0.0000(2) P(1) 0.0144(10) 0.0141(10) 0.0139(10) -0.0014(8) -0.0024(8) -0.0015(8) P(2) 0.0154(10) 0.0151(10) 0.0142(11) -0.0037(8) -0.0049(9) -0.0008(8) O(2) 0.005(20) 0.10(4) 0.02(3) -0.07(2) 0.09(2) -0.16(3) C(1) 0.019(4) 0.017(4) 0.012(4) -0.001(3) -0.007(3) 0.000(3) C(2) 0.020(4) 0.027(5) 0.014(4) -0.007(4) 0.000(4) 0.000(4) C(3) 0.022(5) 0.019(5) 0.031(5) 0.003(4) 0.004(4) 0.001(4) C(4) 0.036(5) 0.017(4) 0.021(5) 0.001(4) -0.008(4) 0.001(4) C(5) 0.038(5) 0.017(5) 0.035(5) -0.011(4) -0.019(4) 0.003(4) C(6) 0.019(4) 0.019(4) 0.021(5) -0.002(3) -0.008(4) 0.007(3) C(7) 0.016(4) 0.021(4) 0.010(4) -0.005(3) 0.004(3) -0.003(3) C(8) 0.022(4) 0.026(5) 0.015(4) 0.005(4) -0.009(4) 0.004(4) C(9) 0.032(5) 0.034(5) 0.019(5) -0.003(4) -0.005(4) 0.003(4) C(10) 0.034(5) 0.032(5) 0.014(4) -0.012(4) 0.002(4) 0.001(4) C(11) 0.015(4) 0.025(5) 0.021(5) -0.005(3) -0.002(4) 0.004(4) C(12) 0.022(4) 0.011(4) 0.015(4) -0.002(3) -0.005(3) 0.000(3) C(13) 0.018(4) 0.013(4) 0.024(5) -0.002(3) -0.009(4) 0.001(3) C(14) 0.020(4) 0.040(6) 0.021(5) -0.008(4) -0.001(4) -0.011(4) C(15) 0.031(5) 0.035(5) 0.024(5) -0.005(4) -0.012(4) -0.011(4) C(16) 0.026(5) 0.024(5) 0.039(6) -0.003(4) -0.014(4) -0.003(4) C(17) 0.020(4) 0.027(5) 0.031(5) -0.005(4) -0.008(4) 0.004(4) C(18) 0.024(4) 0.024(5) 0.024(5) -0.009(4) -0.010(4) 0.003(4) C(19) 0.026(4) 0.014(4) 0.017(4) -0.002(3) -0.010(4) -0.000(3) C(20) 0.032(5) 0.022(5) 0.014(4) -0.003(4) -0.005(4) -0.002(4) C(21) 0.046(6) 0.028(5) 0.017(5) -0.012(4) -0.011(4) 0.003(4) C(22) 0.050(6) 0.021(5) 0.018(5) -0.004(4) -0.020(5) -0.001(4) C(23) 0.042(6) 0.032(5) 0.030(6) -0.009(4) -0.022(5) 0.002(4) C(24) 0.027(5) 0.031(5) 0.025(5) -0.007(4) -0.015(4) 0.002(4) C(25) 0.020(4) 0.021(4) 0.023(5) -0.013(3) -0.013(4) 0.005(4) C(26) 0.024(5) 0.028(5) 0.031(5) -0.008(4) -0.017(4) 0.004(4) C(27) 0.020(5) 0.054(7) 0.048(6) -0.020(5) -0.015(5) 0.018(5) C(28) 0.037(6) 0.021(5) 0.092(10) -0.018(5) -0.033(7) 0.015(6) C(29) 0.036(6) 0.013(5) 0.081(9) -0.004(4) -0.019(6) -0.004(5) C(30) 0.028(5) 0.026(5) 0.046(6) -0.012(4) -0.012(5) -0.002(4) C(31) 0.018(4) 0.028(5) 0.011(4) -0.005(4) -0.000(3) -0.004(3) C(32) 0.027(5) 0.028(5) 0.017(5) 0.006(4) -0.001(4) -0.004(4) C(33) 0.024(5) 0.046(6) 0.018(5) 0.015(4) 0.005(4) -0.008(4) C(34) 0.016(5) 0.083(9) 0.015(5) 0.001(5) 0.007(4) -0.017(5) C(35) 0.022(5) 0.066(7) 0.028(5) -0.015(5) -0.003(4) -0.021(5) C(36) 0.023(5) 0.033(5) 0.026(5) -0.004(4) -0.008(4) -0.008(4) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalClear _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _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 Pt(1) I(1) 2.6647(7) yes . . Pt(1) I(2) 2.6448(6) yes . . Pt(1) P(1) 2.295(2) yes . . Pt(1) P(2) 2.277(2) yes . . P(1) C(1) 1.838(7) yes . . P(1) C(7) 1.822(7) yes . . P(1) C(13) 1.834(10) yes . . P(2) C(19) 1.835(9) yes . . P(2) C(25) 1.805(10) yes . . P(2) C(31) 1.825(8) yes . . C(1) C(2) 1.385(11) yes . . C(1) C(6) 1.391(14) yes . . C(2) C(3) 1.374(11) yes . . C(3) C(4) 1.382(15) yes . . C(4) C(5) 1.391(12) yes . . C(5) C(6) 1.393(11) yes . . C(7) C(8) 1.403(11) yes . . C(7) C(12) 1.390(10) yes . . C(8) C(9) 1.380(12) yes . . C(9) C(10) 1.393(12) yes . . C(10) C(11) 1.382(12) yes . . C(11) C(12) 1.394(11) yes . . C(13) C(14) 1.377(13) yes . . C(13) C(18) 1.389(12) yes . . C(14) C(15) 1.399(16) yes . . C(15) C(16) 1.373(13) yes . . C(16) C(17) 1.374(14) yes . . C(17) C(18) 1.375(15) yes . . C(19) C(20) 1.375(11) yes . . C(19) C(24) 1.405(14) yes . . C(20) C(21) 1.401(13) yes . . C(21) C(22) 1.380(16) yes . . C(22) C(23) 1.372(13) yes . . C(23) C(24) 1.384(14) yes . . C(25) C(26) 1.371(11) yes . . C(25) C(30) 1.407(13) yes . . C(26) C(27) 1.396(16) yes . . C(27) C(28) 1.371(16) yes . . C(28) C(29) 1.350(15) yes . . C(29) C(30) 1.342(15) yes . . C(31) C(32) 1.375(12) yes . . C(31) C(36) 1.399(15) yes . . C(32) C(33) 1.400(12) yes . . C(33) C(34) 1.371(18) yes . . C(34) C(35) 1.394(16) yes . . C(35) C(36) 1.390(12) yes . . 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(2) 87.456(19) yes . . . I(1) Pt(1) P(1) 85.10(6) yes . . . I(1) Pt(1) P(2) 175.19(6) yes . . . I(2) Pt(1) P(1) 170.02(5) yes . . . I(2) Pt(1) P(2) 90.44(5) yes . . . P(1) Pt(1) P(2) 97.47(7) yes . . . Pt(1) P(1) C(1) 122.2(3) yes . . . Pt(1) P(1) C(7) 111.9(2) yes . . . Pt(1) P(1) C(13) 111.5(3) yes . . . C(1) P(1) C(7) 98.2(3) yes . . . C(1) P(1) C(13) 103.9(4) yes . . . C(7) P(1) C(13) 107.6(4) yes . . . Pt(1) P(2) C(19) 121.2(3) yes . . . Pt(1) P(2) C(25) 112.1(3) yes . . . Pt(1) P(2) C(31) 109.8(3) yes . . . C(19) P(2) C(25) 100.1(4) yes . . . C(19) P(2) C(31) 101.9(4) yes . . . C(25) P(2) C(31) 111.0(4) yes . . . P(1) C(1) C(2) 124.1(7) yes . . . P(1) C(1) C(6) 117.8(5) yes . . . C(2) C(1) C(6) 118.0(7) yes . . . C(1) C(2) C(3) 121.0(9) yes . . . C(2) C(3) C(4) 121.0(8) yes . . . C(3) C(4) C(5) 119.2(8) yes . . . C(4) C(5) C(6) 119.3(10) yes . . . C(1) C(6) C(5) 121.4(8) yes . . . P(1) C(7) C(8) 118.9(5) yes . . . P(1) C(7) C(12) 122.5(6) yes . . . C(8) C(7) C(12) 118.3(7) yes . . . C(7) C(8) C(9) 121.6(7) yes . . . C(8) C(9) C(10) 119.4(8) yes . . . C(9) C(10) C(11) 119.7(8) yes . . . C(10) C(11) C(12) 120.8(7) yes . . . C(7) C(12) C(11) 120.1(7) yes . . . P(1) C(13) C(14) 123.0(7) yes . . . P(1) C(13) C(18) 117.8(7) yes . . . C(14) C(13) C(18) 119.2(9) yes . . . C(13) C(14) C(15) 118.8(8) yes . . . C(14) C(15) C(16) 122.1(9) yes . . . C(15) C(16) C(17) 118.1(10) yes . . . C(16) C(17) C(18) 121.0(8) yes . . . C(13) C(18) C(17) 120.7(9) yes . . . P(2) C(19) C(20) 123.4(7) yes . . . P(2) C(19) C(24) 118.0(6) yes . . . C(20) C(19) C(24) 118.5(8) yes . . . C(19) C(20) C(21) 120.5(9) yes . . . C(20) C(21) C(22) 119.6(8) yes . . . C(21) C(22) C(23) 120.7(9) yes . . . C(22) C(23) C(24) 119.6(10) yes . . . C(19) C(24) C(23) 120.9(8) yes . . . P(2) C(25) C(26) 119.7(7) yes . . . P(2) C(25) C(30) 122.0(6) yes . . . C(26) C(25) C(30) 118.2(9) yes . . . C(25) C(26) C(27) 120.1(9) yes . . . C(26) C(27) C(28) 119.4(9) yes . . . C(27) C(28) C(29) 120.5(11) yes . . . C(28) C(29) C(30) 121.0(10) yes . . . C(25) C(30) C(29) 120.7(9) yes . . . P(2) C(31) C(32) 126.2(8) yes . . . P(2) C(31) C(36) 113.9(6) yes . . . C(32) C(31) C(36) 119.8(8) yes . . . C(31) C(32) C(33) 119.7(10) yes . . . C(32) C(33) C(34) 120.8(9) yes . . . C(33) C(34) C(35) 119.8(9) yes . . . C(34) C(35) C(36) 119.6(11) yes . . . C(31) C(36) C(35) 120.2(9) yes . . . #============================================================================== #============================================================================== # 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 #============================================================================== # Attachment '5.cif' #============================================================================== data__5 _database_code_depnum_ccdc_archive 'CCDC 766311' #TrackingRef '5.cif' _audit_creation_date 2009-11-12 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C6 H18 Br2 O6 P2 Pt ' _chemical_formula_moiety 'C6 H18 Br2 O6 P2 Pt ' _chemical_formula_weight 603.05 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2+Z 3 1/2+X,1/2-Y,+Z 4 -X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 12.6116(9) _cell_length_b 7.6773(6) _cell_length_c 16.0931(12) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 1558.2(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 14670 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 125.1 #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.07 _exptl_crystal_density_diffrn 2.570 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1120.00 _exptl_absorpt_coefficient_mu 14.328 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2386 _exptl_absorpt_correction_T_max 0.4333 _exptl_absorpt_process_details CrystalClear #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku SCXmini' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 6.85 _diffrn_reflns_number 12415 _diffrn_reflns_av_R_equivalents 0.085 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.770 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 #============================================================================== # 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). One oxygen atom, O(6) in an OMe group displays high thermal motion, there was no evidence of disorder and the other chemical tests indicate the atom assignment is correct. ; _reflns_number_total 2730 _reflns_number_gt 2553 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0335 _refine_ls_wR_factor_ref 0.0664 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2730 _refine_ls_number_parameters 161 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.36 _refine_diff_density_min -0.92 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1310 Friedel Pairs' _refine_ls_abs_structure_Flack -0.009(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Pt Pt -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br Br -0.290 2.459 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; 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) ; #============================================================================== # 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 0.18519(3) 0.01733(4) 0.06495(4) 0.01308(10) Uani 1.00 1 d . . . Br(1) Br 0.30583(9) -0.18586(14) -0.00787(6) 0.0269(2) Uani 1.00 1 d . . . Br(2) Br 0.23774(9) -0.12059(14) 0.19774(6) 0.0262(2) Uani 1.00 1 d . . . P(1) P 0.1419(2) 0.1136(3) -0.06044(14) 0.0135(5) Uani 1.00 1 d . . . P(2) P 0.0838(2) 0.2084(3) 0.12966(15) 0.0153(5) Uani 1.00 1 d . . . O(1) O 0.0382(5) 0.2267(8) -0.0602(3) 0.0186(15) Uani 1.00 1 d . . . O(2) O 0.2297(5) 0.2192(8) -0.1074(3) 0.0194(15) Uani 1.00 1 d . . . O(3) O 0.1225(5) -0.0290(7) -0.1295(3) 0.0167(15) Uani 1.00 1 d . . . O(4) O 0.0971(5) 0.3937(7) 0.0907(3) 0.0196(16) Uani 1.00 1 d . . . O(5) O -0.0382(5) 0.1722(8) 0.1274(4) 0.0211(15) Uani 1.00 1 d . . . O(6) O 0.1014(5) 0.2340(8) 0.2259(3) 0.0228(16) Uani 1.00 1 d . . . C(1) C 0.0030(8) 0.3105(13) -0.1353(6) 0.029(2) Uani 1.00 1 d . . . C(2) C 0.2691(9) 0.3748(13) -0.0688(6) 0.029(2) Uani 1.00 1 d . . . C(3) C 0.0505(9) -0.1730(13) -0.1119(6) 0.030(2) Uani 1.00 1 d . . . C(4) C 0.0337(10) 0.5408(12) 0.1208(6) 0.034(3) Uani 1.00 1 d . . . C(5) C -0.0807(9) 0.0013(12) 0.1428(7) 0.029(2) Uani 1.00 1 d . . . C(6) C 0.1998(8) 0.3104(15) 0.2548(6) 0.029(2) Uani 1.00 1 d . . . H(1) H 0.0640 0.3613 -0.1642 0.035 Uiso 1.00 1 c R . . H(2) H -0.0477 0.4028 -0.1214 0.035 Uiso 1.00 1 c R . . H(3) H -0.0314 0.2247 -0.1715 0.035 Uiso 1.00 1 c R . . H(4) H 0.2099 0.4403 -0.0448 0.034 Uiso 1.00 1 c R . . H(5) H 0.3050 0.4468 -0.1105 0.034 Uiso 1.00 1 c R . . H(6) H 0.3194 0.3437 -0.0249 0.034 Uiso 1.00 1 c R . . H(7) H 0.0893 -0.2663 -0.0836 0.037 Uiso 1.00 1 c R . . H(8) H 0.0211 -0.2175 -0.1641 0.037 Uiso 1.00 1 c R . . H(9) H -0.0073 -0.1320 -0.0762 0.037 Uiso 1.00 1 c R . . H(10) H -0.0401 0.5263 0.1030 0.040 Uiso 1.00 1 c R . . H(11) H 0.0621 0.6496 0.0979 0.040 Uiso 1.00 1 c R . . H(12) H 0.0367 0.5450 0.1817 0.040 Uiso 1.00 1 c R . . H(13) H -0.0445 -0.0836 0.1072 0.035 Uiso 1.00 1 c R . . H(14) H -0.1568 0.0007 0.1303 0.035 Uiso 1.00 1 c R . . H(15) H -0.0697 -0.0296 0.2012 0.035 Uiso 1.00 1 c R . . H(16) H 0.2597 0.2425 0.2336 0.035 Uiso 1.00 1 c R . . H(17) H 0.2010 0.3099 0.3157 0.035 Uiso 1.00 1 c R . . H(18) H 0.2051 0.4306 0.2347 0.035 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) 0.01251(18) 0.01654(16) 0.01019(15) 0.00042(14) -0.0001(2) 0.0002(2) Br(1) 0.0267(6) 0.0317(6) 0.0222(5) 0.0094(5) -0.0019(5) -0.0042(4) Br(2) 0.0321(6) 0.0316(5) 0.0149(4) 0.0053(5) -0.0036(4) 0.0056(4) P(1) 0.0117(14) 0.0176(12) 0.0112(11) -0.0010(11) 0.0000(10) 0.0005(10) P(2) 0.0111(14) 0.0197(12) 0.0153(12) 0.0002(11) -0.0008(11) -0.0030(10) O(1) 0.019(4) 0.028(3) 0.008(3) 0.006(3) -0.002(2) 0.004(2) O(2) 0.023(4) 0.020(3) 0.015(3) 0.001(3) 0.001(3) -0.007(2) O(3) 0.016(4) 0.022(3) 0.012(3) -0.001(3) 0.001(2) -0.002(2) O(4) 0.030(4) 0.015(3) 0.014(3) 0.008(3) 0.006(2) -0.000(2) O(5) 0.010(3) 0.025(3) 0.028(3) -0.002(3) 0.000(3) -0.002(3) O(6) 0.024(4) 0.040(4) 0.004(3) -0.003(3) 0.002(2) -0.008(2) C(1) 0.020(6) 0.040(6) 0.027(5) -0.004(5) -0.004(5) 0.010(5) C(2) 0.030(7) 0.029(5) 0.027(5) -0.015(5) 0.001(5) 0.001(5) C(3) 0.047(8) 0.024(5) 0.021(5) 0.001(5) -0.012(5) -0.005(4) C(4) 0.053(9) 0.017(5) 0.031(6) 0.005(5) -0.011(6) -0.000(4) C(5) 0.018(6) 0.027(5) 0.042(6) -0.006(5) 0.010(5) -0.012(5) C(6) 0.030(7) 0.034(6) 0.024(6) 0.000(6) -0.003(5) -0.003(5) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement SHELXL _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) Br(1) 2.4742(11) yes . . Pt(1) Br(2) 2.4753(11) yes . . Pt(1) P(1) 2.217(2) yes . . Pt(1) P(2) 2.207(2) yes . . P(1) O(1) 1.570(7) yes . . P(1) O(2) 1.566(7) yes . . P(1) O(3) 1.579(6) yes . . P(2) O(4) 1.563(6) yes . . P(2) O(5) 1.565(7) yes . . P(2) O(6) 1.577(6) yes . . O(1) C(1) 1.439(12) yes . . O(2) C(2) 1.435(12) yes . . O(3) C(3) 1.458(12) yes . . O(4) C(4) 1.466(12) yes . . O(5) C(5) 1.438(11) yes . . O(6) C(6) 1.449(13) yes . . C(1) H(1) 0.980 no . . C(1) H(2) 0.980 no . . C(1) H(3) 0.980 no . . C(2) H(4) 0.980 no . . C(2) H(5) 0.980 no . . C(2) H(6) 0.980 no . . C(3) H(7) 0.980 no . . C(3) H(8) 0.980 no . . C(3) H(9) 0.980 no . . C(4) H(10) 0.980 no . . C(4) H(11) 0.980 no . . C(4) H(12) 0.980 no . . C(5) H(13) 0.980 no . . C(5) H(14) 0.980 no . . C(5) H(15) 0.980 no . . C(6) H(16) 0.980 no . . C(6) H(17) 0.980 no . . C(6) H(18) 0.980 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 Br(1) Pt(1) Br(2) 88.54(3) yes . . . Br(1) Pt(1) P(1) 86.02(7) yes . . . Br(1) Pt(1) P(2) 177.17(7) yes . . . Br(2) Pt(1) P(1) 173.84(7) yes . . . Br(2) Pt(1) P(2) 91.83(7) yes . . . P(1) Pt(1) P(2) 93.74(9) yes . . . Pt(1) P(1) O(1) 112.8(2) yes . . . Pt(1) P(1) O(2) 115.9(2) yes . . . Pt(1) P(1) O(3) 116.6(2) yes . . . O(1) P(1) O(2) 107.7(3) yes . . . O(1) P(1) O(3) 104.8(3) yes . . . O(2) P(1) O(3) 97.4(3) yes . . . Pt(1) P(2) O(4) 110.7(2) yes . . . Pt(1) P(2) O(5) 116.2(2) yes . . . Pt(1) P(2) O(6) 117.7(2) yes . . . O(4) P(2) O(5) 104.9(3) yes . . . O(4) P(2) O(6) 105.4(3) yes . . . O(5) P(2) O(6) 100.5(3) yes . . . P(1) O(1) C(1) 120.2(6) yes . . . P(1) O(2) C(2) 117.9(6) yes . . . P(1) O(3) C(3) 119.1(5) yes . . . P(2) O(4) C(4) 120.7(6) yes . . . P(2) O(5) C(5) 121.6(6) yes . . . P(2) O(6) C(6) 119.1(6) yes . . . O(1) C(1) H(1) 109.5 no . . . O(1) C(1) H(2) 109.5 no . . . O(1) C(1) H(3) 109.5 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 . . . O(2) C(2) H(4) 109.5 no . . . O(2) C(2) H(5) 109.5 no . . . O(2) C(2) H(6) 109.5 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(3) C(3) H(7) 109.5 no . . . O(3) C(3) H(8) 109.5 no . . . O(3) C(3) H(9) 109.5 no . . . H(7) C(3) H(8) 109.5 no . . . H(7) C(3) H(9) 109.5 no . . . H(8) C(3) H(9) 109.5 no . . . O(4) C(4) H(10) 109.5 no . . . O(4) C(4) H(11) 109.5 no . . . O(4) C(4) H(12) 109.5 no . . . H(10) C(4) H(11) 109.5 no . . . H(10) C(4) H(12) 109.5 no . . . H(11) C(4) H(12) 109.5 no . . . O(5) C(5) H(13) 109.5 no . . . O(5) C(5) H(14) 109.5 no . . . O(5) C(5) H(15) 109.5 no . . . H(13) C(5) H(14) 109.5 no . . . H(13) C(5) H(15) 109.5 no . . . H(14) C(5) H(15) 109.5 no . . . O(6) C(6) H(16) 109.5 no . . . O(6) C(6) H(17) 109.5 no . . . O(6) C(6) H(18) 109.5 no . . . H(16) C(6) H(17) 109.5 no . . . H(16) C(6) H(18) 109.5 no . . . H(17) C(6) 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 Br(1) Pt(1) P(1) O(1) 165.2(2) ? . . . . Br(1) Pt(1) P(1) O(2) -70.0(2) ? . . . . Br(1) Pt(1) P(1) O(3) 43.8(3) ? . . . . Br(2) Pt(1) P(2) O(4) 138.1(2) ? . . . . Br(2) Pt(1) P(2) O(5) -102.4(3) ? . . . . Br(2) Pt(1) P(2) O(6) 16.8(3) ? . . . . P(1) Pt(1) P(2) O(4) -44.6(2) ? . . . . P(1) Pt(1) P(2) O(5) 74.9(3) ? . . . . P(1) Pt(1) P(2) O(6) -165.8(3) ? . . . . P(2) Pt(1) P(1) O(1) -17.7(3) ? . . . . P(2) Pt(1) P(1) O(2) 107.1(3) ? . . . . P(2) Pt(1) P(1) O(3) -139.1(3) ? . . . . Pt(1) P(1) O(1) C(1) 175.3(6) ? . . . . Pt(1) P(1) O(2) C(2) -59.3(7) ? . . . . Pt(1) P(1) O(3) C(3) 50.9(7) ? . . . . O(1) P(1) O(2) C(2) 68.1(7) ? . . . . O(2) P(1) O(1) C(1) 46.1(7) ? . . . . O(1) P(1) O(3) C(3) -74.6(7) ? . . . . O(3) P(1) O(1) C(1) -56.9(7) ? . . . . O(2) P(1) O(3) C(3) 174.8(6) ? . . . . O(3) P(1) O(2) C(2) 176.3(6) ? . . . . Pt(1) P(2) O(4) C(4) 177.0(6) ? . . . . Pt(1) P(2) O(5) C(5) 45.0(8) ? . . . . Pt(1) P(2) O(6) C(6) 67.1(7) ? . . . . O(4) P(2) O(5) C(5) 167.6(7) ? . . . . O(5) P(2) O(4) C(4) 51.0(7) ? . . . . O(4) P(2) O(6) C(6) -56.9(7) ? . . . . O(6) P(2) O(4) C(4) -54.7(7) ? . . . . O(5) P(2) O(6) C(6) -165.7(7) ? . . . . O(6) P(2) O(5) C(5) -83.2(7) ? . . . . 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 Pt(1) O(1) 3.175(6) ? . . Pt(1) O(2) 3.226(6) ? . . Pt(1) O(3) 3.247(6) ? . . Pt(1) O(4) 3.123(6) ? . . Pt(1) O(5) 3.219(6) ? . . Pt(1) O(6) 3.255(6) ? . . Pt(1) C(5) 3.582(11) ? . . Br(1) Br(2) 3.4550(13) ? . . Br(1) P(1) 3.206(2) ? . . Br(1) O(3) 3.260(6) ? . . Br(1) C(2) 3.543(10) ? . 1_545 Br(2) Br(1) 3.4550(13) ? . . Br(2) P(2) 3.368(2) ? . . Br(2) O(2) 3.394(6) ? . 2_545 Br(2) O(6) 3.252(6) ? . . Br(2) C(6) 3.467(11) ? . . P(1) Br(1) 3.206(2) ? . . P(1) P(2) 3.229(3) ? . . P(1) O(4) 3.296(6) ? . . P(1) C(1) 2.609(11) ? . . P(1) C(2) 2.572(11) ? . . P(1) C(3) 2.619(10) ? . . P(2) Br(2) 3.368(2) ? . . P(2) P(1) 3.229(3) ? . . P(2) O(1) 3.113(6) ? . . P(2) C(4) 2.633(10) ? . . P(2) C(5) 2.623(11) ? . . P(2) C(6) 2.609(10) ? . . O(1) Pt(1) 3.175(6) ? . . O(1) P(2) 3.113(6) ? . . O(1) O(2) 2.532(9) ? . . O(1) O(3) 2.495(8) ? . . O(1) O(4) 2.846(8) ? . . O(1) O(5) 3.197(8) ? . . O(1) C(2) 3.130(13) ? . . O(1) C(2) 3.484(13) ? . 3_455 O(1) C(3) 3.183(11) ? . . O(2) Pt(1) 3.226(6) ? . . O(2) Br(2) 3.394(6) ? . 2_554 O(2) O(1) 2.532(9) ? . . O(2) O(3) 2.363(9) ? . . O(2) C(1) 2.978(13) ? . . O(2) C(1) 3.483(13) ? . 3_555 O(3) Pt(1) 3.247(6) ? . . O(3) Br(1) 3.260(6) ? . . O(3) O(1) 2.495(8) ? . . O(3) O(2) 2.363(9) ? . . O(3) C(1) 3.013(12) ? . . O(3) C(6) 3.164(12) ? . 2_544 O(4) Pt(1) 3.123(6) ? . . O(4) P(1) 3.296(6) ? . . O(4) O(1) 2.846(8) ? . . O(4) O(5) 2.480(9) ? . . O(4) O(6) 2.497(8) ? . . O(4) C(2) 3.365(12) ? . . O(4) C(6) 3.009(12) ? . . O(5) Pt(1) 3.219(6) ? . . O(5) O(1) 3.197(8) ? . . O(5) O(4) 2.480(9) ? . . O(5) O(6) 2.416(9) ? . . O(5) C(4) 2.974(11) ? . . O(6) Pt(1) 3.255(6) ? . . O(6) Br(2) 3.252(6) ? . . O(6) O(4) 2.497(8) ? . . O(6) O(5) 2.416(9) ? . . O(6) C(3) 3.271(12) ? . 4_555 O(6) C(4) 3.023(12) ? . . O(6) C(5) 3.202(13) ? . . C(1) P(1) 2.609(11) ? . . C(1) O(2) 2.978(13) ? . . C(1) O(2) 3.483(13) ? . 3_455 C(1) O(3) 3.013(12) ? . . C(1) C(2) 3.557(15) ? . . C(1) C(2) 3.445(15) ? . 3_455 C(2) Br(1) 3.543(10) ? . 1_565 C(2) P(1) 2.572(11) ? . . C(2) O(1) 3.130(13) ? . . C(2) O(1) 3.484(13) ? . 3_555 C(2) O(4) 3.365(12) ? . . C(2) C(1) 3.557(15) ? . . C(2) C(1) 3.445(15) ? . 3_555 C(3) P(1) 2.619(10) ? . . C(3) O(1) 3.183(11) ? . . C(3) O(6) 3.271(12) ? . 4_554 C(4) P(2) 2.633(10) ? . . C(4) O(5) 2.974(11) ? . . C(4) O(6) 3.023(12) ? . . C(4) C(6) 3.488(15) ? . . C(5) Pt(1) 3.582(11) ? . . C(5) P(2) 2.623(11) ? . . C(5) O(6) 3.202(13) ? . . C(6) Br(2) 3.467(11) ? . . C(6) P(2) 2.609(10) ? . . C(6) O(3) 3.164(12) ? . 2_555 C(6) O(4) 3.009(12) ? . . C(6) C(4) 3.488(15) ? . . Pt(1) H(6) 3.351 ? . . Pt(1) H(7) 3.452 ? . . Pt(1) H(9) 3.517 ? . . Pt(1) H(10) 3.534 ? . 3_555 Pt(1) H(11) 3.266 ? . 1_545 Pt(1) H(13) 3.075 ? . . Pt(1) H(16) 3.352 ? . . Br(1) H(2) 3.387 ? . 3_555 Br(1) H(4) 3.171 ? . 1_545 Br(1) H(5) 3.269 ? . 1_545 Br(1) H(7) 3.054 ? . . Br(1) H(9) 2.953 ? . 3_545 Br(1) H(10) 2.909 ? . 3_555 Br(1) H(13) 3.182 ? . 3_545 Br(1) H(14) 3.318 ? . 3_545 Br(1) H(17) 2.841 ? . 2_544 Br(2) H(1) 3.348 ? . 2_545 Br(2) H(3) 3.441 ? . 4_555 Br(2) H(5) 3.175 ? . 2_545 Br(2) H(10) 3.271 ? . 3_555 Br(2) H(11) 3.256 ? . 1_545 Br(2) H(14) 3.386 ? . 3_545 Br(2) H(16) 2.860 ? . . Br(2) H(18) 3.521 ? . 1_545 P(1) H(1) 2.714 ? . . P(1) H(2) 3.407 ? . . P(1) H(3) 2.948 ? . . P(1) H(4) 2.662 ? . . P(1) H(5) 3.380 ? . . P(1) H(6) 2.909 ? . . P(1) H(7) 3.014 ? . . P(1) H(8) 3.401 ? . . P(1) H(9) 2.676 ? . . P(2) H(8) 3.573 ? . 4_555 P(2) H(10) 2.930 ? . . P(2) H(11) 3.436 ? . . P(2) H(12) 2.780 ? . . P(2) H(13) 2.789 ? . . P(2) H(14) 3.428 ? . . P(2) H(15) 2.901 ? . . P(2) H(16) 2.791 ? . . P(2) H(17) 3.429 ? . . P(2) H(18) 2.847 ? . . O(1) H(1) 1.993 ? . . O(1) H(2) 1.993 ? . . O(1) H(3) 1.993 ? . . O(1) H(4) 2.728 ? . . O(1) H(5) 3.328 ? . 3_455 O(1) H(6) 2.868 ? . 3_455 O(1) H(9) 2.825 ? . . O(2) H(1) 2.528 ? . . O(2) H(2) 2.968 ? . 3_555 O(2) H(3) 3.450 ? . . O(2) H(3) 3.214 ? . 3_555 O(2) H(4) 1.990 ? . . O(2) H(5) 1.990 ? . . O(2) H(6) 1.990 ? . . O(2) H(17) 3.488 ? . 2_544 O(2) H(18) 3.471 ? . 2_544 O(3) H(1) 3.136 ? . . O(3) H(3) 2.831 ? . . O(3) H(7) 2.010 ? . . O(3) H(8) 2.010 ? . . O(3) H(9) 2.010 ? . . O(3) H(15) 2.841 ? . 4_554 O(3) H(16) 3.184 ? . 2_544 O(3) H(17) 2.695 ? . 2_544 O(3) H(18) 3.099 ? . 2_544 O(4) H(4) 2.628 ? . . O(4) H(6) 3.387 ? . . O(4) H(10) 2.017 ? . . O(4) H(11) 2.017 ? . . O(4) H(12) 2.017 ? . . O(4) H(14) 3.271 ? . 3_555 O(4) H(16) 3.293 ? . . O(4) H(18) 2.702 ? . . O(5) H(6) 3.040 ? . 3_455 O(5) H(8) 3.379 ? . 4_555 O(5) H(10) 2.747 ? . . O(5) H(12) 3.138 ? . . O(5) H(13) 1.992 ? . . O(5) H(14) 1.992 ? . . O(5) H(15) 1.992 ? . . O(5) H(16) 3.137 ? . 3_455 O(6) H(8) 2.352 ? . 4_555 O(6) H(9) 3.487 ? . 4_555 O(6) H(10) 3.483 ? . . O(6) H(12) 2.621 ? . . O(6) H(15) 2.985 ? . . O(6) H(16) 2.002 ? . . O(6) H(17) 2.002 ? . . O(6) H(18) 2.002 ? . . C(1) H(4) 3.150 ? . . C(1) H(5) 3.209 ? . 3_455 C(1) H(6) 3.150 ? . 3_455 C(1) H(7) 3.526 ? . 1_565 C(1) H(9) 3.531 ? . . C(1) H(12) 3.187 ? . 4_564 C(1) H(15) 3.504 ? . 4_554 C(2) H(1) 3.009 ? . . C(2) H(2) 3.255 ? . 3_555 C(2) H(3) 3.105 ? . 3_555 C(2) H(7) 3.576 ? . 1_565 C(2) H(9) 3.445 ? . 3_555 C(2) H(14) 3.472 ? . 3_555 C(3) H(2) 3.487 ? . 1_545 C(3) H(3) 3.362 ? . . C(3) H(5) 3.550 ? . 3_455 C(3) H(15) 3.395 ? . 4_554 C(3) H(16) 3.511 ? . 2_544 C(3) H(17) 3.346 ? . 2_544 C(3) H(17) 3.539 ? . 4_554 C(4) H(4) 3.555 ? . . C(4) H(13) 3.055 ? . 1_565 C(4) H(18) 2.957 ? . . C(5) H(6) 3.206 ? . 3_455 C(5) H(11) 3.325 ? . 1_545 C(5) H(16) 3.171 ? . 3_455 C(5) H(18) 3.124 ? . 3_455 C(6) H(2) 3.534 ? . 4_565 C(6) H(5) 3.535 ? . 2_545 C(6) H(8) 3.157 ? . 4_555 C(6) H(12) 2.976 ? . . C(6) H(14) 3.064 ? . 3_555 C(6) H(15) 3.468 ? . 3_555 H(1) Br(2) 3.348 ? . 2_554 H(1) P(1) 2.714 ? . . H(1) O(1) 1.993 ? . . H(1) O(2) 2.528 ? . . H(1) O(3) 3.136 ? . . H(1) C(2) 3.009 ? . . H(1) H(2) 1.600 ? . . H(1) H(3) 1.600 ? . . H(1) H(4) 2.728 ? . . H(1) H(5) 3.227 ? . . H(1) H(7) 3.155 ? . 1_565 H(1) H(8) 3.279 ? . 1_565 H(1) H(12) 2.879 ? . 4_564 H(1) H(15) 3.344 ? . 4_554 H(2) Br(1) 3.387 ? . 3_455 H(2) P(1) 3.407 ? . . H(2) O(1) 1.993 ? . . H(2) O(2) 2.968 ? . 3_455 H(2) C(2) 3.255 ? . 3_455 H(2) C(3) 3.487 ? . 1_565 H(2) C(6) 3.534 ? . 4_564 H(2) H(1) 1.600 ? . . H(2) H(3) 1.600 ? . . H(2) H(4) 3.487 ? . . H(2) H(5) 3.269 ? . 3_455 H(2) H(6) 2.967 ? . 3_455 H(2) H(7) 3.132 ? . 1_565 H(2) H(8) 3.118 ? . 1_565 H(2) H(12) 3.197 ? . 4_564 H(2) H(17) 3.103 ? . 4_564 H(2) H(18) 3.307 ? . 4_564 H(3) Br(2) 3.441 ? . 4_554 H(3) P(1) 2.948 ? . . H(3) O(1) 1.993 ? . . H(3) O(2) 3.450 ? . . H(3) O(2) 3.214 ? . 3_455 H(3) O(3) 2.831 ? . . H(3) C(2) 3.105 ? . 3_455 H(3) C(3) 3.362 ? . . H(3) H(1) 1.600 ? . . H(3) H(2) 1.600 ? . . H(3) H(5) 2.637 ? . 3_455 H(3) H(6) 3.063 ? . 3_455 H(3) H(8) 3.460 ? . . H(3) H(9) 3.153 ? . . H(3) H(12) 2.953 ? . 4_564 H(3) H(15) 2.840 ? . 4_554 H(4) Br(1) 3.171 ? . 1_565 H(4) P(1) 2.662 ? . . H(4) O(1) 2.728 ? . . H(4) O(2) 1.990 ? . . H(4) O(4) 2.628 ? . . H(4) C(1) 3.150 ? . . H(4) C(4) 3.555 ? . . H(4) H(1) 2.728 ? . . H(4) H(2) 3.487 ? . . H(4) H(5) 1.600 ? . . H(4) H(6) 1.600 ? . . H(4) H(7) 2.789 ? . 1_565 H(4) H(11) 3.366 ? . . H(4) H(14) 3.312 ? . 3_555 H(5) Br(1) 3.269 ? . 1_565 H(5) Br(2) 3.175 ? . 2_554 H(5) P(1) 3.380 ? . . H(5) O(1) 3.328 ? . 3_555 H(5) O(2) 1.990 ? . . H(5) C(1) 3.209 ? . 3_555 H(5) C(3) 3.550 ? . 3_555 H(5) C(6) 3.535 ? . 2_554 H(5) H(1) 3.227 ? . . H(5) H(2) 3.269 ? . 3_555 H(5) H(3) 2.637 ? . 3_555 H(5) H(4) 1.600 ? . . H(5) H(6) 1.600 ? . . H(5) H(7) 3.527 ? . 1_565 H(5) H(8) 3.534 ? . 3_555 H(5) H(9) 2.816 ? . 3_555 H(5) H(16) 3.480 ? . 2_554 H(5) H(17) 3.031 ? . 2_554 H(6) Pt(1) 3.351 ? . . H(6) P(1) 2.909 ? . . H(6) O(1) 2.868 ? . 3_555 H(6) O(2) 1.990 ? . . H(6) O(4) 3.387 ? . . H(6) O(5) 3.040 ? . 3_555 H(6) C(1) 3.150 ? . 3_555 H(6) C(5) 3.206 ? . 3_555 H(6) H(2) 2.967 ? . 3_555 H(6) H(3) 3.063 ? . 3_555 H(6) H(4) 1.600 ? . . H(6) H(5) 1.600 ? . . H(6) H(9) 3.219 ? . 3_555 H(6) H(13) 3.295 ? . 3_555 H(6) H(14) 2.784 ? . 3_555 H(7) Pt(1) 3.452 ? . . H(7) Br(1) 3.054 ? . . H(7) P(1) 3.014 ? . . H(7) O(3) 2.010 ? . . H(7) C(1) 3.526 ? . 1_545 H(7) C(2) 3.576 ? . 1_545 H(7) H(1) 3.155 ? . 1_545 H(7) H(2) 3.132 ? . 1_545 H(7) H(4) 2.789 ? . 1_545 H(7) H(5) 3.527 ? . 1_545 H(7) H(8) 1.600 ? . . H(7) H(9) 1.600 ? . . H(7) H(11) 3.012 ? . 1_545 H(7) H(16) 3.505 ? . 2_544 H(7) H(17) 3.156 ? . 2_544 H(8) P(1) 3.401 ? . . H(8) P(2) 3.573 ? . 4_554 H(8) O(3) 2.010 ? . . H(8) O(5) 3.379 ? . 4_554 H(8) O(6) 2.352 ? . 4_554 H(8) C(6) 3.157 ? . 4_554 H(8) H(1) 3.279 ? . 1_545 H(8) H(2) 3.118 ? . 1_545 H(8) H(3) 3.460 ? . . H(8) H(5) 3.534 ? . 3_455 H(8) H(7) 1.600 ? . . H(8) H(9) 1.600 ? . . H(8) H(15) 2.944 ? . 4_554 H(8) H(16) 3.231 ? . 2_544 H(8) H(17) 3.526 ? . 2_544 H(8) H(17) 2.908 ? . 4_554 H(9) Pt(1) 3.517 ? . . H(9) Br(1) 2.953 ? . 3_445 H(9) P(1) 2.676 ? . . H(9) O(1) 2.825 ? . . H(9) O(3) 2.010 ? . . H(9) O(6) 3.487 ? . 4_554 H(9) C(1) 3.531 ? . . H(9) C(2) 3.445 ? . 3_455 H(9) H(3) 3.153 ? . . H(9) H(5) 2.816 ? . 3_455 H(9) H(6) 3.219 ? . 3_455 H(9) H(7) 1.600 ? . . H(9) H(8) 1.600 ? . . H(9) H(11) 3.381 ? . 1_545 H(9) H(13) 3.012 ? . . H(9) H(17) 3.296 ? . 4_554 H(10) Pt(1) 3.534 ? . 3_455 H(10) Br(1) 2.909 ? . 3_455 H(10) Br(2) 3.271 ? . 3_455 H(10) P(2) 2.930 ? . . H(10) O(4) 2.017 ? . . H(10) O(5) 2.747 ? . . H(10) O(6) 3.483 ? . . H(10) H(11) 1.600 ? . . H(10) H(12) 1.600 ? . . H(10) H(13) 2.996 ? . 1_565 H(11) Pt(1) 3.266 ? . 1_565 H(11) Br(2) 3.256 ? . 1_565 H(11) P(2) 3.436 ? . . H(11) O(4) 2.017 ? . . H(11) C(5) 3.325 ? . 1_565 H(11) H(4) 3.366 ? . . H(11) H(7) 3.012 ? . 1_565 H(11) H(9) 3.381 ? . 1_565 H(11) H(10) 1.600 ? . . H(11) H(12) 1.600 ? . . H(11) H(13) 2.455 ? . 1_565 H(11) H(15) 3.404 ? . 1_565 H(11) H(18) 3.305 ? . . H(12) P(2) 2.780 ? . . H(12) O(4) 2.017 ? . . H(12) O(5) 3.138 ? . . H(12) O(6) 2.621 ? . . H(12) C(1) 3.187 ? . 4_565 H(12) C(6) 2.976 ? . . H(12) H(1) 2.879 ? . 4_565 H(12) H(2) 3.197 ? . 4_565 H(12) H(3) 2.953 ? . 4_565 H(12) H(10) 1.600 ? . . H(12) H(11) 1.600 ? . . H(12) H(13) 3.258 ? . 1_565 H(12) H(15) 3.545 ? . 1_565 H(12) H(17) 3.494 ? . . H(12) H(18) 2.451 ? . . H(13) Pt(1) 3.075 ? . . H(13) Br(1) 3.182 ? . 3_445 H(13) P(2) 2.789 ? . . H(13) O(5) 1.992 ? . . H(13) C(4) 3.055 ? . 1_545 H(13) H(6) 3.295 ? . 3_455 H(13) H(9) 3.012 ? . . H(13) H(10) 2.996 ? . 1_545 H(13) H(11) 2.455 ? . 1_545 H(13) H(12) 3.258 ? . 1_545 H(13) H(14) 1.600 ? . . H(13) H(15) 1.600 ? . . H(14) Br(1) 3.318 ? . 3_445 H(14) Br(2) 3.386 ? . 3_445 H(14) P(2) 3.428 ? . . H(14) O(4) 3.271 ? . 3_455 H(14) O(5) 1.992 ? . . H(14) C(2) 3.472 ? . 3_455 H(14) C(6) 3.064 ? . 3_455 H(14) H(4) 3.312 ? . 3_455 H(14) H(6) 2.784 ? . 3_455 H(14) H(13) 1.600 ? . . H(14) H(15) 1.600 ? . . H(14) H(16) 2.785 ? . 3_455 H(14) H(18) 2.477 ? . 3_455 H(15) P(2) 2.901 ? . . H(15) O(3) 2.841 ? . 4_555 H(15) O(5) 1.992 ? . . H(15) O(6) 2.985 ? . . H(15) C(1) 3.504 ? . 4_555 H(15) C(3) 3.395 ? . 4_555 H(15) C(6) 3.468 ? . 3_455 H(15) H(1) 3.344 ? . 4_555 H(15) H(3) 2.840 ? . 4_555 H(15) H(8) 2.944 ? . 4_555 H(15) H(11) 3.404 ? . 1_545 H(15) H(12) 3.545 ? . 1_545 H(15) H(13) 1.600 ? . . H(15) H(14) 1.600 ? . . H(15) H(16) 3.124 ? . 3_455 H(15) H(18) 2.989 ? . 3_455 H(16) Pt(1) 3.352 ? . . H(16) Br(2) 2.860 ? . . H(16) P(2) 2.791 ? . . H(16) O(3) 3.184 ? . 2_555 H(16) O(4) 3.293 ? . . H(16) O(5) 3.137 ? . 3_555 H(16) O(6) 2.002 ? . . H(16) C(3) 3.511 ? . 2_555 H(16) C(5) 3.171 ? . 3_555 H(16) H(5) 3.480 ? . 2_545 H(16) H(7) 3.505 ? . 2_555 H(16) H(8) 3.231 ? . 2_555 H(16) H(14) 2.785 ? . 3_555 H(16) H(15) 3.124 ? . 3_555 H(16) H(17) 1.600 ? . . H(16) H(18) 1.600 ? . . H(17) Br(1) 2.841 ? . 2_555 H(17) P(2) 3.429 ? . . H(17) O(2) 3.488 ? . 2_555 H(17) O(3) 2.695 ? . 2_555 H(17) O(6) 2.002 ? . . H(17) C(3) 3.346 ? . 2_555 H(17) C(3) 3.539 ? . 4_555 H(17) H(2) 3.103 ? . 4_565 H(17) H(5) 3.031 ? . 2_545 H(17) H(7) 3.156 ? . 2_555 H(17) H(8) 3.526 ? . 2_555 H(17) H(8) 2.908 ? . 4_555 H(17) H(9) 3.296 ? . 4_555 H(17) H(12) 3.494 ? . . H(17) H(16) 1.600 ? . . H(17) H(18) 1.600 ? . . H(18) Br(2) 3.521 ? . 1_565 H(18) P(2) 2.847 ? . . H(18) O(2) 3.471 ? . 2_555 H(18) O(3) 3.099 ? . 2_555 H(18) O(4) 2.702 ? . . H(18) O(6) 2.002 ? . . H(18) C(4) 2.957 ? . . H(18) C(5) 3.124 ? . 3_555 H(18) H(2) 3.307 ? . 4_565 H(18) H(11) 3.305 ? . . H(18) H(12) 2.451 ? . . H(18) H(14) 2.477 ? . 3_555 H(18) H(15) 2.989 ? . 3_555 H(18) H(16) 1.600 ? . . H(18) H(17) 1.600 ? . . #============================================================================== # 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 #============================================================================== # Attachment '6.cif' data__6 _database_code_depnum_ccdc_archive 'CCDC 766312' #TrackingRef '6.cif' #============================================================================== _audit_creation_date 2009-11-11 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? # CHEMICAL DATA _chemical_formula_sum 'C16 H22 Br2 O4 P2 Pt ' _chemical_formula_moiety 'C16 H22 Br2 O4 P2 Pt ' _chemical_formula_weight 695.19 _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 9.1545(7) _cell_length_b 9.9510(8) _cell_length_c 13.1489(10) _cell_angle_alpha 110.452(8) _cell_angle_beta 94.763(7) _cell_angle_gamma 108.745(8) _cell_volume 1036.72(14) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10624 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 125.1 #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _exptl_crystal_density_diffrn 2.227 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 656.00 _exptl_absorpt_coefficient_mu 10.778 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1904 _exptl_absorpt_correction_T_max 0.3575 _exptl_absorpt_process_details CrystalClear #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku SCXmini' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 6.85 _diffrn_reflns_number 3641 _diffrn_reflns_av_R_equivalents 0.0255 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 #============================================================================== # 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 3641 _reflns_number_gt 3534 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0203 _refine_ls_wR_factor_ref 0.0449 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3641 _refine_ls_number_parameters 231 _refine_ls_goodness_of_fit_ref 1.158 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0118P)^2^+4.0280P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 0.49 _refine_diff_density_min -0.69 _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 Pt Pt -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br Br -0.290 2.459 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; 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) ; #============================================================================== # 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 0.506175(17) 0.427506(17) 0.688833(12) 0.00977(4) Uani 1.00 1 d . . . Br(1) Br 0.56755(5) 0.18849(5) 0.63017(3) 0.01751(10) Uani 1.00 1 d . . . Br(2) Br 0.79340(5) 0.58466(5) 0.74762(4) 0.02082(10) Uani 1.00 1 d . . . P(1) P 0.25688(12) 0.26368(12) 0.63969(9) 0.0114(2) Uani 1.00 1 d . . . P(2) P 0.44357(12) 0.63587(12) 0.75009(9) 0.0117(2) Uani 1.00 1 d . . . O(1) O 0.1398(3) 0.3531(3) 0.6479(2) 0.0152(6) Uani 1.00 1 d . . . O(2) O 0.1999(3) 0.1283(3) 0.5194(2) 0.0159(6) Uani 1.00 1 d . . . O(3) O 0.5948(3) 0.7895(3) 0.7857(2) 0.0183(6) Uani 1.00 1 d . . . O(4) O 0.3146(3) 0.6529(3) 0.6730(2) 0.0157(6) Uani 1.00 1 d . . . C(1) C 0.2032(4) 0.1551(4) 0.7245(3) 0.0130(8) Uani 1.00 1 d . . . C(2) C 0.1717(5) 0.2271(5) 0.8273(3) 0.0207(9) Uani 1.00 1 d . . . C(3) C 0.1294(5) 0.1468(5) 0.8950(4) 0.0242(10) Uani 1.00 1 d . . . C(4) C 0.1168(5) -0.0054(5) 0.8591(4) 0.0269(10) Uani 1.00 1 d . . . C(5) C 0.1500(5) -0.0764(5) 0.7581(4) 0.0262(10) Uani 1.00 1 d . . . C(6) C 0.1942(5) 0.0032(5) 0.6908(3) 0.0191(9) Uani 1.00 1 d . . . C(7) C -0.0302(4) 0.2757(5) 0.6269(4) 0.0231(10) Uani 1.00 1 d . . . C(8) C 0.2520(5) 0.1539(5) 0.4242(3) 0.0241(10) Uani 1.00 1 d . . . C(9) C 0.3611(5) 0.6514(4) 0.8712(3) 0.0141(8) Uani 1.00 1 d . . . C(10) C 0.4589(5) 0.6657(5) 0.9651(3) 0.0216(9) Uani 1.00 1 d . . . C(11) C 0.4006(5) 0.6686(5) 1.0593(3) 0.0252(10) Uani 1.00 1 d . . . C(12) C 0.2451(5) 0.6548(5) 1.0599(3) 0.0212(9) Uani 1.00 1 d . . . C(13) C 0.1483(5) 0.6404(4) 0.9670(3) 0.0198(9) Uani 1.00 1 d . . . C(14) C 0.2061(4) 0.6390(4) 0.8726(3) 0.0150(8) Uani 1.00 1 d . . . C(15) C 0.5853(6) 0.9400(5) 0.8326(4) 0.0290(11) Uani 1.00 1 d . . . C(16) C 0.2984(5) 0.6009(5) 0.5539(3) 0.0252(10) Uani 1.00 1 d . . . H(1) H -0.0822 0.3384 0.6077 0.028 Uiso 1.00 1 c R . . H(2) H 0.1790 0.3313 0.8512 0.025 Uiso 1.00 1 c R . . H(3) H 0.1093 0.1963 0.9654 0.029 Uiso 1.00 1 c R . . H(4) H 0.0852 -0.0614 0.9042 0.032 Uiso 1.00 1 c R . . H(5) H 0.1424 -0.1807 0.7346 0.031 Uiso 1.00 1 c R . . H(6) H 0.2183 -0.0459 0.6218 0.023 Uiso 1.00 1 c R . . H(7) H -0.0594 0.2622 0.6937 0.028 Uiso 1.00 1 c R . . H(8) H 0.2009 0.0585 0.3570 0.029 Uiso 1.00 1 c R . . H(9) H -0.0640 0.1743 0.5650 0.028 Uiso 1.00 1 c R . . H(10) H 0.5649 0.6735 0.9642 0.026 Uiso 1.00 1 c R . . H(11) H 0.4671 0.6800 1.1236 0.030 Uiso 1.00 1 c R . . H(12) H 0.2049 0.6553 1.1243 0.025 Uiso 1.00 1 c R . . H(13) H 0.0420 0.6315 0.9679 0.024 Uiso 1.00 1 c R . . H(14) H 0.1396 0.6295 0.8090 0.018 Uiso 1.00 1 c R . . H(15) H 0.5354 0.9480 0.8964 0.035 Uiso 1.00 1 c R . . H(16) H 0.3700 0.5466 0.5307 0.030 Uiso 1.00 1 c R . . H(17) H 0.3670 0.1840 0.4360 0.029 Uiso 1.00 1 c R . . H(18) H 0.2233 0.2366 0.4153 0.029 Uiso 1.00 1 c R . . H(19) H 0.5221 0.9543 0.7762 0.035 Uiso 1.00 1 c R . . H(20) H 0.6920 1.0201 0.8570 0.035 Uiso 1.00 1 c R . . H(21) H 0.3251 0.6904 0.5336 0.030 Uiso 1.00 1 c R . . H(22) H 0.1891 0.5306 0.5165 0.030 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) 0.00947(8) 0.00951(8) 0.01059(8) 0.00355(6) 0.00269(6) 0.00421(6) Br(1) 0.0180(2) 0.0157(2) 0.0213(2) 0.00881(17) 0.00617(17) 0.00735(17) Br(2) 0.0127(2) 0.0187(2) 0.0275(2) 0.00366(17) 0.00222(17) 0.00773(19) P(1) 0.0107(5) 0.0095(4) 0.0136(5) 0.0035(4) 0.0032(4) 0.0042(4) P(2) 0.0132(5) 0.0101(5) 0.0125(5) 0.0046(4) 0.0044(4) 0.0048(4) O(1) 0.0094(14) 0.0112(14) 0.0234(16) 0.0031(11) 0.0004(11) 0.0066(12) O(2) 0.0170(15) 0.0117(14) 0.0137(14) 0.0026(12) 0.0011(11) 0.0021(12) O(3) 0.0182(15) 0.0075(14) 0.0255(16) 0.0016(12) 0.0073(12) 0.0047(12) O(4) 0.0228(16) 0.0157(14) 0.0146(14) 0.0110(12) 0.0051(12) 0.0093(12) C(1) 0.011(2) 0.0113(19) 0.020(2) 0.0043(16) 0.0029(16) 0.0093(17) C(2) 0.026(2) 0.015(2) 0.024(2) 0.0094(19) 0.0096(19) 0.0094(19) C(3) 0.026(2) 0.027(2) 0.028(2) 0.013(2) 0.016(2) 0.015(2) C(4) 0.025(2) 0.030(2) 0.039(2) 0.012(2) 0.014(2) 0.026(2) C(5) 0.031(2) 0.016(2) 0.039(2) 0.012(2) 0.014(2) 0.016(2) C(6) 0.019(2) 0.016(2) 0.025(2) 0.0084(18) 0.0089(18) 0.0092(19) C(7) 0.011(2) 0.018(2) 0.036(2) 0.0052(18) -0.0013(18) 0.007(2) C(8) 0.026(2) 0.028(2) 0.016(2) 0.008(2) 0.0049(18) 0.008(2) C(9) 0.022(2) 0.0095(19) 0.015(2) 0.0080(17) 0.0063(17) 0.0069(17) C(10) 0.018(2) 0.024(2) 0.022(2) 0.0086(19) 0.0029(18) 0.007(2) C(11) 0.033(2) 0.032(2) 0.015(2) 0.016(2) 0.0052(19) 0.012(2) C(12) 0.031(2) 0.018(2) 0.016(2) 0.009(2) 0.0113(19) 0.0078(18) C(13) 0.022(2) 0.014(2) 0.025(2) 0.0076(18) 0.0120(19) 0.0084(19) C(14) 0.018(2) 0.0107(19) 0.018(2) 0.0067(17) 0.0039(17) 0.0069(17) C(15) 0.034(2) 0.009(2) 0.042(3) 0.008(2) 0.014(2) 0.007(2) C(16) 0.032(2) 0.038(2) 0.016(2) 0.020(2) 0.0077(19) 0.015(2) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL _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) Br(1) 2.4933(5) yes . . Pt(1) Br(2) 2.4762(4) yes . . Pt(1) P(1) 2.2161(9) yes . . Pt(1) P(2) 2.2248(12) yes . . P(1) O(1) 1.586(3) yes . . P(1) O(2) 1.585(2) yes . . P(1) C(1) 1.801(5) yes . . P(2) O(3) 1.583(2) yes . . P(2) O(4) 1.581(3) yes . . P(2) C(9) 1.797(4) yes . . O(1) C(7) 1.450(4) yes . . O(2) C(8) 1.451(6) yes . . O(3) C(15) 1.442(6) yes . . O(4) C(16) 1.446(5) yes . . C(1) C(2) 1.394(6) yes . . C(1) C(6) 1.391(6) yes . . C(2) C(3) 1.391(8) yes . . C(3) C(4) 1.382(7) yes . . C(4) C(5) 1.379(7) yes . . C(5) C(6) 1.385(8) yes . . C(9) C(10) 1.400(6) yes . . C(9) C(14) 1.387(6) yes . . C(10) C(11) 1.384(7) yes . . C(11) C(12) 1.386(7) yes . . C(12) C(13) 1.383(7) yes . . C(13) C(14) 1.387(7) yes . . C(2) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(5) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(7) H(1) 0.980 no . . C(7) H(7) 0.980 no . . C(7) H(9) 0.980 no . . C(8) H(8) 0.980 no . . C(8) H(17) 0.980 no . . C(8) H(18) 0.980 no . . C(10) H(10) 0.950 no . . C(11) H(11) 0.950 no . . C(12) H(12) 0.950 no . . C(13) H(13) 0.950 no . . C(14) H(14) 0.950 no . . C(15) H(15) 0.980 no . . C(15) H(19) 0.980 no . . C(15) H(20) 0.980 no . . C(16) H(16) 0.980 no . . C(16) H(21) 0.980 no . . C(16) H(22) 0.980 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 Br(1) Pt(1) Br(2) 89.209(16) yes . . . Br(1) Pt(1) P(1) 84.28(3) yes . . . Br(1) Pt(1) P(2) 175.98(3) yes . . . Br(2) Pt(1) P(1) 172.79(3) yes . . . Br(2) Pt(1) P(2) 92.55(2) yes . . . P(1) Pt(1) P(2) 93.76(4) yes . . . Pt(1) P(1) O(1) 110.68(10) yes . . . Pt(1) P(1) O(2) 117.39(12) yes . . . Pt(1) P(1) C(1) 115.02(12) yes . . . O(1) P(1) O(2) 106.62(16) yes . . . O(1) P(1) C(1) 105.2(2) yes . . . O(2) P(1) C(1) 100.78(17) yes . . . Pt(1) P(2) O(3) 111.18(14) yes . . . Pt(1) P(2) O(4) 119.77(10) yes . . . Pt(1) P(2) C(9) 111.97(17) yes . . . O(3) P(2) O(4) 105.54(18) yes . . . O(3) P(2) C(9) 106.13(16) yes . . . O(4) P(2) C(9) 101.0(2) yes . . . P(1) O(1) C(7) 122.5(2) yes . . . P(1) O(2) C(8) 121.4(2) yes . . . P(2) O(3) C(15) 121.5(3) yes . . . P(2) O(4) C(16) 122.6(3) yes . . . P(1) C(1) C(2) 118.6(3) yes . . . P(1) C(1) C(6) 121.9(3) yes . . . C(2) C(1) C(6) 119.6(4) yes . . . C(1) C(2) C(3) 120.2(4) yes . . . C(2) C(3) C(4) 119.6(4) yes . . . C(3) C(4) C(5) 120.4(5) yes . . . C(4) C(5) C(6) 120.5(5) yes . . . C(1) C(6) C(5) 119.7(4) yes . . . P(2) C(9) C(10) 116.3(3) yes . . . P(2) C(9) C(14) 123.6(3) yes . . . C(10) C(9) C(14) 119.9(4) yes . . . C(9) C(10) C(11) 119.7(4) yes . . . C(10) C(11) C(12) 120.1(4) yes . . . C(11) C(12) C(13) 120.2(4) yes . . . C(12) C(13) C(14) 120.2(4) yes . . . C(9) C(14) C(13) 119.9(4) yes . . . C(1) C(2) H(2) 119.9 no . . . C(3) C(2) H(2) 119.9 no . . . C(2) C(3) H(3) 120.2 no . . . C(4) C(3) H(3) 120.2 no . . . C(3) C(4) H(4) 119.8 no . . . C(5) C(4) H(4) 119.8 no . . . C(4) C(5) H(5) 119.8 no . . . C(6) C(5) H(5) 119.8 no . . . C(1) C(6) H(6) 120.1 no . . . C(5) C(6) H(6) 120.1 no . . . O(1) C(7) H(1) 109.5 no . . . O(1) C(7) H(7) 109.5 no . . . O(1) C(7) H(9) 109.5 no . . . H(1) C(7) H(7) 109.5 no . . . H(1) C(7) H(9) 109.5 no . . . H(7) C(7) H(9) 109.5 no . . . O(2) C(8) H(8) 109.5 no . . . O(2) C(8) H(17) 109.5 no . . . O(2) C(8) H(18) 109.5 no . . . H(8) C(8) H(17) 109.5 no . . . H(8) C(8) H(18) 109.5 no . . . H(17) C(8) H(18) 109.5 no . . . C(9) C(10) H(10) 120.1 no . . . C(11) C(10) H(10) 120.1 no . . . C(10) C(11) H(11) 120.0 no . . . C(12) C(11) H(11) 120.0 no . . . C(11) C(12) H(12) 119.9 no . . . C(13) C(12) H(12) 119.9 no . . . C(12) C(13) H(13) 119.9 no . . . C(14) C(13) H(13) 119.9 no . . . C(9) C(14) H(14) 120.1 no . . . C(13) C(14) H(14) 120.1 no . . . O(3) C(15) H(15) 109.5 no . . . O(3) C(15) H(19) 109.5 no . . . O(3) C(15) H(20) 109.5 no . . . H(15) C(15) H(19) 109.5 no . . . H(15) C(15) H(20) 109.5 no . . . H(19) C(15) H(20) 109.5 no . . . O(4) C(16) H(16) 109.5 no . . . O(4) C(16) H(21) 109.5 no . . . O(4) C(16) H(22) 109.5 no . . . H(16) C(16) H(21) 109.5 no . . . H(16) C(16) H(22) 109.5 no . . . H(21) C(16) H(22) 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 Br(1) Pt(1) P(1) O(1) -174.50(14) ? . . . . Br(1) Pt(1) P(1) O(2) -51.83(16) ? . . . . Br(1) Pt(1) P(1) C(1) 66.48(16) ? . . . . Br(2) Pt(1) P(2) O(3) 8.67(14) ? . . . . Br(2) Pt(1) P(2) O(4) 132.21(14) ? . . . . Br(2) Pt(1) P(2) C(9) -109.86(13) ? . . . . P(1) Pt(1) P(2) O(3) -174.82(15) ? . . . . P(1) Pt(1) P(2) O(4) -51.28(15) ? . . . . P(1) Pt(1) P(2) C(9) 66.65(13) ? . . . . P(2) Pt(1) P(1) O(1) 9.02(14) ? . . . . P(2) Pt(1) P(1) O(2) 131.70(17) ? . . . . P(2) Pt(1) P(1) C(1) -110.00(16) ? . . . . Pt(1) P(1) O(1) C(7) -176.3(3) ? . . . . Pt(1) P(1) O(2) C(8) -38.9(4) ? . . . . Pt(1) P(1) C(1) C(2) 79.2(3) ? . . . . Pt(1) P(1) C(1) C(6) -100.1(3) ? . . . . O(1) P(1) O(2) C(8) 85.8(3) ? . . . . O(2) P(1) O(1) C(7) 54.9(3) ? . . . . O(1) P(1) C(1) C(2) -42.8(3) ? . . . . O(1) P(1) C(1) C(6) 137.8(3) ? . . . . C(1) P(1) O(1) C(7) -51.5(3) ? . . . . O(2) P(1) C(1) C(2) -153.5(3) ? . . . . O(2) P(1) C(1) C(6) 27.1(3) ? . . . . C(1) P(1) O(2) C(8) -164.6(3) ? . . . . Pt(1) P(2) O(3) C(15) -177.4(3) ? . . . . Pt(1) P(2) O(4) C(16) -36.6(3) ? . . . . Pt(1) P(2) C(9) C(10) 61.2(3) ? . . . . Pt(1) P(2) C(9) C(14) -114.1(3) ? . . . . O(3) P(2) O(4) C(16) 89.7(3) ? . . . . O(4) P(2) O(3) C(15) 51.3(4) ? . . . . O(3) P(2) C(9) C(10) -60.2(3) ? . . . . O(3) P(2) C(9) C(14) 124.4(3) ? . . . . C(9) P(2) O(3) C(15) -55.4(4) ? . . . . O(4) P(2) C(9) C(10) -170.2(3) ? . . . . O(4) P(2) C(9) C(14) 14.5(4) ? . . . . C(9) P(2) O(4) C(16) -160.0(3) ? . . . . P(1) C(1) C(2) C(3) 179.8(3) ? . . . . P(1) C(1) C(6) C(5) -179.0(3) ? . . . . C(2) C(1) C(6) C(5) 1.7(6) ? . . . . C(6) C(1) C(2) C(3) -0.8(6) ? . . . . C(1) C(2) C(3) C(4) -0.9(6) ? . . . . C(2) C(3) C(4) C(5) 1.7(7) ? . . . . C(3) C(4) C(5) C(6) -0.9(7) ? . . . . C(4) C(5) C(6) C(1) -0.9(6) ? . . . . P(2) C(9) C(10) C(11) -176.0(3) ? . . . . P(2) C(9) C(14) C(13) 175.0(3) ? . . . . C(10) C(9) C(14) C(13) -0.2(4) ? . . . . C(14) C(9) C(10) C(11) -0.5(6) ? . . . . C(9) C(10) C(11) C(12) 1.0(7) ? . . . . C(10) C(11) C(12) C(13) -0.9(7) ? . . . . C(11) C(12) C(13) C(14) 0.3(5) ? . . . . C(12) C(13) C(14) C(9) 0.3(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 Br(1) C(7) 3.509(4) ? . 1_655 O(2) O(2) 3.598(3) ? . 2_556 O(2) C(7) 3.516(4) ? . 2_556 O(3) C(8) 3.335(6) ? . 2_666 O(4) C(5) 3.401(6) ? . 1_565 C(5) O(4) 3.401(6) ? . 1_545 C(7) Br(1) 3.509(4) ? . 1_455 C(7) O(2) 3.516(4) ? . 2_556 C(8) O(3) 3.335(6) ? . 2_666 C(12) C(15) 3.506(6) ? . 2_677 C(15) C(12) 3.506(6) ? . 2_677 Pt(1) H(11) 3.032 ? . 2_667 Pt(1) H(16) 3.250 ? . 2_666 Pt(1) H(21) 3.440 ? . 2_666 Br(1) H(1) 3.160 ? . 1_655 Br(1) H(7) 3.223 ? . 1_655 Br(1) H(9) 3.583 ? . 1_655 Br(1) H(11) 3.126 ? . 2_667 Br(1) H(12) 3.237 ? . 2_667 Br(1) H(19) 3.454 ? . 1_545 Br(1) H(21) 2.908 ? . 2_666 Br(2) H(1) 3.111 ? . 1_655 Br(2) H(3) 3.497 ? . 2_667 Br(2) H(4) 3.428 ? . 1_665 Br(2) H(5) 3.356 ? . 1_665 Br(2) H(12) 3.372 ? . 2_667 Br(2) H(13) 3.327 ? . 1_655 Br(2) H(14) 3.051 ? . 1_655 Br(2) H(16) 3.440 ? . 2_666 Br(2) H(18) 3.250 ? . 2_666 Br(2) H(21) 3.563 ? . 2_666 Br(2) H(22) 3.291 ? . 2_666 P(1) H(11) 3.598 ? . 2_667 O(2) H(9) 2.621 ? . 2_556 O(3) H(8) 3.171 ? . 2_666 O(3) H(17) 3.055 ? . 2_666 O(3) H(18) 3.218 ? . 2_666 O(4) H(5) 2.615 ? . 1_565 O(4) H(17) 3.529 ? . 2_666 C(1) H(8) 3.471 ? . 2_556 C(1) H(11) 3.052 ? . 2_667 C(2) H(10) 3.127 ? . 2_667 C(2) H(11) 3.077 ? . 2_667 C(3) H(4) 3.593 ? . 2_557 C(3) H(10) 2.840 ? . 2_667 C(3) H(13) 3.240 ? . 2_567 C(4) H(10) 3.482 ? . 2_667 C(4) H(14) 3.537 ? . 1_545 C(5) H(8) 3.520 ? . 2_556 C(5) H(14) 3.197 ? . 1_545 C(5) H(18) 3.476 ? . 2_556 C(5) H(19) 3.302 ? . 1_545 C(6) H(8) 3.433 ? . 2_556 C(6) H(9) 3.111 ? . 2_556 C(6) H(11) 3.549 ? . 2_667 C(6) H(19) 3.357 ? . 1_545 C(7) H(6) 3.193 ? . 2_556 C(7) H(8) 3.279 ? . 2_556 C(7) H(21) 3.463 ? . 2_566 C(8) H(9) 3.225 ? . 2_556 C(8) H(19) 3.568 ? . 2_666 C(8) H(21) 3.589 ? . 2_666 C(10) H(11) 3.532 ? . 2_667 C(11) H(10) 3.428 ? . 2_667 C(11) H(15) 3.492 ? . 2_677 C(11) H(19) 3.410 ? . 2_677 C(11) H(20) 3.315 ? . 2_677 C(12) H(13) 3.076 ? . 2_567 C(12) H(19) 3.517 ? . 2_677 C(12) H(20) 2.867 ? . 2_677 C(13) H(3) 3.285 ? . 2_567 C(13) H(4) 3.543 ? . 1_565 C(13) H(12) 3.366 ? . 2_567 C(13) H(13) 3.150 ? . 2_567 C(13) H(20) 3.115 ? . 2_677 C(14) H(4) 3.408 ? . 1_565 C(14) H(5) 3.102 ? . 1_565 C(15) H(8) 3.296 ? . 2_666 C(15) H(17) 3.426 ? . 2_666 C(16) H(1) 3.124 ? . 2_566 C(16) H(5) 3.371 ? . 1_565 C(16) H(17) 3.082 ? . 2_666 H(1) Br(1) 3.160 ? . 1_455 H(1) Br(2) 3.111 ? . 1_455 H(1) C(16) 3.124 ? . 2_566 H(1) H(6) 3.168 ? . 2_556 H(1) H(21) 2.647 ? . 2_566 H(1) H(22) 2.714 ? . 2_566 H(2) H(10) 3.255 ? . 2_667 H(2) H(11) 3.271 ? . 2_667 H(2) H(12) 3.596 ? . 2_567 H(2) H(13) 3.249 ? . 2_567 H(3) Br(2) 3.497 ? . 2_667 H(3) C(13) 3.285 ? . 2_567 H(3) H(4) 2.914 ? . 2_557 H(3) H(10) 2.765 ? . 2_667 H(3) H(13) 2.510 ? . 2_567 H(3) H(20) 3.571 ? . 1_445 H(4) Br(2) 3.428 ? . 1_445 H(4) C(3) 3.593 ? . 2_557 H(4) C(13) 3.543 ? . 1_545 H(4) C(14) 3.408 ? . 1_545 H(4) H(3) 2.914 ? . 2_557 H(4) H(4) 3.162 ? . 2_557 H(4) H(13) 3.356 ? . 1_545 H(4) H(14) 3.110 ? . 1_545 H(4) H(20) 3.419 ? . 2_667 H(5) Br(2) 3.356 ? . 1_445 H(5) O(4) 2.615 ? . 1_545 H(5) C(14) 3.102 ? . 1_545 H(5) C(16) 3.371 ? . 1_545 H(5) H(14) 2.406 ? . 1_545 H(5) H(18) 3.513 ? . 2_556 H(5) H(19) 3.218 ? . 1_545 H(5) H(21) 3.343 ? . 1_545 H(5) H(22) 3.450 ? . 1_545 H(6) C(7) 3.193 ? . 2_556 H(6) H(1) 3.168 ? . 2_556 H(6) H(9) 2.394 ? . 2_556 H(6) H(19) 3.304 ? . 1_545 H(6) H(21) 2.984 ? . 1_545 H(7) Br(1) 3.223 ? . 1_455 H(7) H(8) 2.832 ? . 2_556 H(7) H(12) 2.834 ? . 2_567 H(8) O(3) 3.171 ? . 2_666 H(8) C(1) 3.471 ? . 2_556 H(8) C(5) 3.520 ? . 2_556 H(8) C(6) 3.433 ? . 2_556 H(8) C(7) 3.279 ? . 2_556 H(8) C(15) 3.296 ? . 2_666 H(8) H(7) 2.832 ? . 2_556 H(8) H(9) 2.827 ? . 2_556 H(8) H(19) 3.210 ? . 2_666 H(8) H(20) 2.984 ? . 2_666 H(9) Br(1) 3.583 ? . 1_455 H(9) O(2) 2.621 ? . 2_556 H(9) C(6) 3.111 ? . 2_556 H(9) C(8) 3.225 ? . 2_556 H(9) H(6) 2.394 ? . 2_556 H(9) H(8) 2.827 ? . 2_556 H(9) H(21) 3.462 ? . 2_566 H(10) C(2) 3.127 ? . 2_667 H(10) C(3) 2.840 ? . 2_667 H(10) C(4) 3.482 ? . 2_667 H(10) C(11) 3.428 ? . 2_667 H(10) H(2) 3.255 ? . 2_667 H(10) H(3) 2.765 ? . 2_667 H(10) H(11) 3.199 ? . 2_667 H(11) Pt(1) 3.032 ? . 2_667 H(11) Br(1) 3.126 ? . 2_667 H(11) P(1) 3.598 ? . 2_667 H(11) C(1) 3.052 ? . 2_667 H(11) C(2) 3.077 ? . 2_667 H(11) C(6) 3.549 ? . 2_667 H(11) C(10) 3.532 ? . 2_667 H(11) H(2) 3.271 ? . 2_667 H(11) H(10) 3.199 ? . 2_667 H(11) H(19) 3.374 ? . 2_677 H(12) Br(1) 3.237 ? . 2_667 H(12) Br(2) 3.372 ? . 2_667 H(12) C(13) 3.366 ? . 2_567 H(12) H(2) 3.596 ? . 2_567 H(12) H(7) 2.834 ? . 2_567 H(12) H(13) 2.776 ? . 2_567 H(12) H(19) 3.566 ? . 2_677 H(12) H(20) 2.972 ? . 2_677 H(13) Br(2) 3.327 ? . 1_455 H(13) C(3) 3.240 ? . 2_567 H(13) C(12) 3.076 ? . 2_567 H(13) C(13) 3.150 ? . 2_567 H(13) H(2) 3.249 ? . 2_567 H(13) H(3) 2.510 ? . 2_567 H(13) H(4) 3.356 ? . 1_565 H(13) H(12) 2.776 ? . 2_567 H(13) H(13) 2.917 ? . 2_567 H(13) H(20) 3.364 ? . 2_677 H(14) Br(2) 3.051 ? . 1_455 H(14) C(4) 3.537 ? . 1_565 H(14) C(5) 3.197 ? . 1_565 H(14) H(4) 3.110 ? . 1_565 H(14) H(5) 2.406 ? . 1_565 H(15) C(11) 3.492 ? . 2_677 H(15) H(15) 2.768 ? . 2_677 H(16) Pt(1) 3.250 ? . 2_666 H(16) Br(2) 3.440 ? . 2_666 H(16) H(16) 2.897 ? . 2_666 H(16) H(17) 2.834 ? . 2_666 H(16) H(18) 3.514 ? . 2_666 H(17) O(3) 3.055 ? . 2_666 H(17) O(4) 3.529 ? . 2_666 H(17) C(15) 3.426 ? . 2_666 H(17) C(16) 3.082 ? . 2_666 H(17) H(16) 2.834 ? . 2_666 H(17) H(19) 3.065 ? . 2_666 H(17) H(20) 3.568 ? . 2_666 H(17) H(21) 2.620 ? . 2_666 H(18) Br(2) 3.250 ? . 2_666 H(18) O(3) 3.218 ? . 2_666 H(18) C(5) 3.476 ? . 2_556 H(18) H(5) 3.513 ? . 2_556 H(18) H(16) 3.514 ? . 2_666 H(19) Br(1) 3.454 ? . 1_565 H(19) C(5) 3.302 ? . 1_565 H(19) C(6) 3.357 ? . 1_565 H(19) C(8) 3.568 ? . 2_666 H(19) C(11) 3.410 ? . 2_677 H(19) C(12) 3.517 ? . 2_677 H(19) H(5) 3.218 ? . 1_565 H(19) H(6) 3.304 ? . 1_565 H(19) H(8) 3.210 ? . 2_666 H(19) H(11) 3.374 ? . 2_677 H(19) H(12) 3.566 ? . 2_677 H(19) H(17) 3.065 ? . 2_666 H(20) C(11) 3.315 ? . 2_677 H(20) C(12) 2.867 ? . 2_677 H(20) C(13) 3.115 ? . 2_677 H(20) H(3) 3.571 ? . 1_665 H(20) H(4) 3.419 ? . 2_667 H(20) H(8) 2.984 ? . 2_666 H(20) H(12) 2.972 ? . 2_677 H(20) H(13) 3.364 ? . 2_677 H(20) H(17) 3.568 ? . 2_666 H(21) Pt(1) 3.440 ? . 2_666 H(21) Br(1) 2.908 ? . 2_666 H(21) Br(2) 3.563 ? . 2_666 H(21) C(7) 3.463 ? . 2_566 H(21) C(8) 3.589 ? . 2_666 H(21) H(1) 2.647 ? . 2_566 H(21) H(5) 3.343 ? . 1_565 H(21) H(6) 2.984 ? . 1_565 H(21) H(9) 3.462 ? . 2_566 H(21) H(17) 2.620 ? . 2_666 H(22) Br(2) 3.291 ? . 2_666 H(22) H(1) 2.714 ? . 2_566 H(22) H(5) 3.450 ? . 1_565 H(22) H(22) 3.280 ? . 2_566 #============================================================================== # 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 #============================================================================== # Attachment '7.cif' #============================================================================== data___paul61off _database_code_depnum_ccdc_archive 'CCDC 766313' #TrackingRef '7.cif' _audit_creation_date 2009-11-11 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C26 H26 Br2 O2 P2 Pt ' _chemical_formula_moiety 'C26 H26 Br2 O2 P2 Pt ' _chemical_formula_weight 787.34 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 12.675(3) _cell_length_b 13.753(5) _cell_length_c 14.938(10) _cell_angle_alpha 90.0000 _cell_angle_beta 93.283(9) _cell_angle_gamma 90.0000 _cell_volume 2599.6(20) _cell_formula_units_Z 4 _cell_measurement_reflns_used 514 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 25.3 _cell_measurement_temperature 125.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 2.012 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1504.00 _exptl_absorpt_coefficient_mu 8.604 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2071 _exptl_absorpt_correction_T_max 0.2776 _exptl_absorpt_process_details CrystalClear #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 22176 _diffrn_reflns_av_R_equivalents 0.050 _diffrn_reflns_theta_max 25.35 _diffrn_measured_fraction_theta_max 0.957 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 #============================================================================== # 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 4568 _reflns_number_gt 4107 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0265 _refine_ls_wR_factor_ref 0.0624 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4568 _refine_ls_number_parameters 301 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0274P)^2^+1.2399P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 1.16 _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) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br Br -0.290 2.459 ; 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 0.080033(13) 0.157862(12) 0.349399(11) 0.01491(6) Uani 1.00 1 d . . . Br(1) Br 0.11037(4) 0.02277(3) 0.24296(3) 0.02531(12) Uani 1.00 1 d . . . Br(2) Br -0.11018(4) 0.11391(4) 0.34513(3) 0.02595(12) Uani 1.00 1 d . . . P(1) P 0.25692(9) 0.16390(8) 0.35971(8) 0.0155(2) Uani 1.00 1 d . . . P(2) P 0.04764(9) 0.29013(8) 0.43120(8) 0.0157(2) Uani 1.00 1 d . . . O(1) O 0.3133(2) 0.1845(2) 0.2686(2) 0.0232(7) Uani 1.00 1 d . . . O(2) O 0.1303(2) 0.3783(2) 0.42446(19) 0.0174(6) Uani 1.00 1 d . . . C(1) C 0.2665(4) 0.2419(3) 0.1958(3) 0.0299(11) Uani 1.00 1 d . . . C(2) C 0.3245(3) 0.2456(3) 0.4391(2) 0.0178(9) Uani 1.00 1 d . . . C(3) C 0.3935(3) 0.3162(3) 0.4101(3) 0.0222(10) Uani 1.00 1 d . . . C(4) C 0.4491(3) 0.3748(3) 0.4728(3) 0.0286(11) Uani 1.00 1 d . . . C(5) C 0.4349(4) 0.3626(3) 0.5628(3) 0.0334(13) Uani 1.00 1 d . . . C(6) C 0.3651(3) 0.2935(3) 0.5920(3) 0.0253(11) Uani 1.00 1 d . . . C(7) C 0.3113(3) 0.2337(3) 0.5309(3) 0.0214(10) Uani 1.00 1 d . . . C(8) C 0.3144(3) 0.0477(3) 0.3945(2) 0.0175(9) Uani 1.00 1 d . . . C(9) C 0.4164(3) 0.0256(3) 0.3712(3) 0.0215(10) Uani 1.00 1 d . . . C(10) C 0.4643(3) -0.0604(3) 0.4013(3) 0.0263(11) Uani 1.00 1 d . . . C(11) C 0.4117(4) -0.1228(3) 0.4550(3) 0.0293(11) Uani 1.00 1 d . . . C(12) C 0.3111(3) -0.1002(3) 0.4799(3) 0.0284(11) Uani 1.00 1 d . . . C(13) C 0.2622(3) -0.0151(3) 0.4497(3) 0.0224(10) Uani 1.00 1 d . . . C(14) C 0.1375(4) 0.4326(3) 0.3423(3) 0.0274(11) Uani 1.00 1 d . . . C(15) C -0.0802(3) 0.3465(3) 0.4025(3) 0.0175(9) Uani 1.00 1 d . . . C(16) C -0.1093(3) 0.3624(3) 0.3120(3) 0.0228(10) Uani 1.00 1 d . . . C(17) C -0.2023(3) 0.4125(3) 0.2885(3) 0.0278(11) Uani 1.00 1 d . . . C(18) C -0.2670(3) 0.4443(3) 0.3534(3) 0.0295(11) Uani 1.00 1 d . . . C(19) C -0.2397(3) 0.4275(3) 0.4432(3) 0.0274(11) Uani 1.00 1 d . . . C(20) C -0.1449(3) 0.3795(3) 0.4674(3) 0.0205(10) Uani 1.00 1 d . . . C(21) C 0.0572(3) 0.2736(3) 0.5507(2) 0.0175(9) Uani 1.00 1 d . . . C(22) C 0.0851(3) 0.3514(3) 0.6072(3) 0.0222(10) Uani 1.00 1 d . . . C(23) C 0.1001(4) 0.3374(3) 0.6992(3) 0.0267(11) Uani 1.00 1 d . . . C(24) C 0.0854(3) 0.2462(3) 0.7345(3) 0.0276(11) Uani 1.00 1 d . . . C(25) C 0.0565(3) 0.1682(3) 0.6794(3) 0.0272(11) Uani 1.00 1 d . . . C(26) C 0.0411(3) 0.1820(3) 0.5877(3) 0.0229(10) Uani 1.00 1 d . . . H(1) H 0.1916 0.2249 0.1861 0.036 Uiso 1.00 1 c R . . H(2) H 0.3031 0.2288 0.1411 0.036 Uiso 1.00 1 c R . . H(3) H 0.4027 0.3244 0.3479 0.027 Uiso 1.00 1 c R . . H(4) H 0.4965 0.4229 0.4534 0.034 Uiso 1.00 1 c R . . H(5) H 0.4735 0.4021 0.6055 0.040 Uiso 1.00 1 c R . . H(6) H 0.3542 0.2873 0.6542 0.030 Uiso 1.00 1 c R . . H(7) H 0.2655 0.1847 0.5510 0.026 Uiso 1.00 1 c R . . H(8) H 0.2729 0.3111 0.2109 0.036 Uiso 1.00 1 c R . . H(9) H 0.4533 0.0691 0.3348 0.026 Uiso 1.00 1 c R . . H(10) H 0.5336 -0.0760 0.3847 0.032 Uiso 1.00 1 c R . . H(11) H 0.4444 -0.1817 0.4752 0.035 Uiso 1.00 1 c R . . H(12) H 0.2754 -0.1431 0.5178 0.034 Uiso 1.00 1 c R . . H(13) H 0.1930 0.0001 0.4667 0.027 Uiso 1.00 1 c R . . H(14) H 0.0790 0.4791 0.3360 0.033 Uiso 1.00 1 c R . . H(15) H 0.1337 0.3877 0.2912 0.033 Uiso 1.00 1 c R . . H(16) H -0.0659 0.3392 0.2668 0.027 Uiso 1.00 1 c R . . H(17) H -0.2213 0.4248 0.2271 0.033 Uiso 1.00 1 c R . . H(18) H -0.3306 0.4778 0.3366 0.035 Uiso 1.00 1 c R . . H(19) H -0.2850 0.4485 0.4880 0.033 Uiso 1.00 1 c R . . H(20) H -0.1249 0.3696 0.5290 0.025 Uiso 1.00 1 c R . . H(21) H 0.2048 0.4678 0.3438 0.033 Uiso 1.00 1 c R . . H(22) H 0.0940 0.4144 0.5827 0.027 Uiso 1.00 1 c R . . H(23) H 0.1202 0.3902 0.7374 0.032 Uiso 1.00 1 c R . . H(24) H 0.0953 0.2365 0.7974 0.033 Uiso 1.00 1 c R . . H(25) H 0.0472 0.1055 0.7045 0.033 Uiso 1.00 1 c R . . H(26) H 0.0197 0.1291 0.5500 0.028 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) 0.01229(11) 0.01301(11) 0.01949(11) 0.00058(7) 0.00138(8) -0.00139(7) Br(1) 0.0219(2) 0.0221(2) 0.0318(2) 0.0022(2) 0.0001(2) -0.0086(2) Br(2) 0.0159(2) 0.0229(2) 0.0394(2) -0.0030(2) 0.0037(2) -0.0053(2) P(1) 0.0115(5) 0.0166(6) 0.0184(5) 0.0012(4) 0.0014(4) -0.0006(4) P(2) 0.0151(5) 0.0128(5) 0.0194(5) -0.0000(4) 0.0024(4) 0.0007(4) O(1) 0.0194(17) 0.0285(19) 0.0225(17) 0.0016(14) 0.0064(14) 0.0039(14) O(2) 0.0155(15) 0.0165(16) 0.0206(15) -0.0025(12) 0.0034(13) 0.0020(13) C(1) 0.036(2) 0.030(2) 0.024(2) 0.003(2) 0.004(2) 0.005(2) C(2) 0.014(2) 0.017(2) 0.023(2) 0.0039(18) -0.0044(19) -0.0026(19) C(3) 0.020(2) 0.016(2) 0.031(2) 0.0029(19) -0.001(2) 0.001(2) C(4) 0.019(2) 0.015(2) 0.052(3) -0.000(2) -0.005(2) -0.004(2) C(5) 0.027(2) 0.024(2) 0.047(3) 0.011(2) -0.016(2) -0.015(2) C(6) 0.024(2) 0.024(2) 0.027(2) 0.010(2) -0.008(2) -0.007(2) C(7) 0.017(2) 0.018(2) 0.029(2) 0.0070(19) 0.000(2) -0.000(2) C(8) 0.016(2) 0.018(2) 0.018(2) 0.0034(18) -0.0040(19) -0.0052(18) C(9) 0.016(2) 0.026(2) 0.022(2) 0.000(2) -0.0016(19) -0.002(2) C(10) 0.020(2) 0.029(2) 0.029(2) 0.010(2) -0.002(2) -0.007(2) C(11) 0.035(3) 0.022(2) 0.030(2) 0.011(2) -0.005(2) -0.003(2) C(12) 0.031(2) 0.021(2) 0.033(2) 0.000(2) 0.000(2) 0.006(2) C(13) 0.018(2) 0.022(2) 0.027(2) 0.002(2) 0.004(2) 0.003(2) C(14) 0.034(2) 0.026(2) 0.023(2) -0.008(2) 0.010(2) 0.006(2) C(15) 0.017(2) 0.009(2) 0.026(2) 0.0016(17) 0.001(2) -0.0009(18) C(16) 0.021(2) 0.020(2) 0.027(2) -0.002(2) -0.000(2) -0.006(2) C(17) 0.025(2) 0.026(2) 0.031(2) 0.004(2) -0.008(2) -0.002(2) C(18) 0.021(2) 0.023(2) 0.044(3) 0.007(2) -0.006(2) -0.006(2) C(19) 0.018(2) 0.027(2) 0.037(2) 0.006(2) 0.003(2) -0.007(2) C(20) 0.021(2) 0.015(2) 0.026(2) 0.0003(19) 0.002(2) -0.002(2) C(21) 0.011(2) 0.017(2) 0.024(2) 0.0026(18) 0.0047(18) 0.0052(19) C(22) 0.027(2) 0.018(2) 0.022(2) 0.004(2) 0.003(2) 0.0010(19) C(23) 0.031(2) 0.025(2) 0.023(2) 0.004(2) 0.002(2) -0.003(2) C(24) 0.022(2) 0.036(3) 0.025(2) 0.006(2) 0.004(2) 0.009(2) C(25) 0.028(2) 0.024(2) 0.030(2) -0.004(2) 0.005(2) 0.010(2) C(26) 0.020(2) 0.021(2) 0.028(2) -0.003(2) 0.004(2) -0.003(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement SHELXL _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) Br(1) 2.4895(4) yes . . Pt(1) Br(2) 2.4828(5) yes . . Pt(1) P(1) 2.2400(11) yes . . Pt(1) P(2) 2.2424(11) yes . . P(1) O(1) 1.598(3) yes . . P(1) C(2) 1.814(4) yes . . P(1) C(8) 1.820(4) yes . . P(2) O(2) 1.609(3) yes . . P(2) C(15) 1.825(4) yes . . P(2) C(21) 1.796(4) yes . . O(1) C(1) 1.444(5) yes . . O(2) C(14) 1.445(5) yes . . C(2) C(3) 1.392(6) yes . . C(2) C(7) 1.400(6) yes . . C(3) C(4) 1.395(6) yes . . C(4) C(5) 1.377(7) yes . . C(5) C(6) 1.386(7) yes . . C(6) C(7) 1.379(6) yes . . C(8) C(9) 1.392(6) yes . . C(8) C(13) 1.387(6) yes . . C(9) C(10) 1.392(6) yes . . C(10) C(11) 1.374(7) yes . . C(11) C(12) 1.383(7) yes . . C(12) C(13) 1.387(6) yes . . C(15) C(16) 1.398(6) yes . . C(15) C(20) 1.383(6) yes . . C(16) C(17) 1.393(6) yes . . C(17) C(18) 1.377(7) yes . . C(18) C(19) 1.384(7) yes . . C(19) C(20) 1.401(6) yes . . C(21) C(22) 1.397(6) yes . . C(21) C(26) 1.396(6) yes . . C(22) C(23) 1.390(6) yes . . C(23) C(24) 1.377(6) yes . . C(24) C(25) 1.389(6) yes . . C(25) C(26) 1.385(6) yes . . C(1) H(1) 0.980 no . . C(1) H(2) 0.980 no . . C(1) H(8) 0.980 no . . C(3) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(5) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(7) H(7) 0.950 no . . C(9) H(9) 0.950 no . . C(10) H(10) 0.950 no . . C(11) H(11) 0.950 no . . C(12) H(12) 0.950 no . . C(13) H(13) 0.950 no . . C(14) H(14) 0.980 no . . C(14) H(15) 0.980 no . . C(14) H(21) 0.980 no . . C(16) H(16) 0.950 no . . C(17) H(17) 0.950 no . . C(18) H(18) 0.950 no . . C(19) H(19) 0.950 no . . C(20) H(20) 0.950 no . . C(22) H(22) 0.950 no . . C(23) H(23) 0.950 no . . C(24) H(24) 0.950 no . . C(25) H(25) 0.950 no . . C(26) H(26) 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 Br(1) Pt(1) Br(2) 89.265(17) yes . . . Br(1) Pt(1) P(1) 83.17(3) yes . . . Br(1) Pt(1) P(2) 173.34(3) yes . . . Br(2) Pt(1) P(1) 167.80(3) yes . . . Br(2) Pt(1) P(2) 90.21(3) yes . . . P(1) Pt(1) P(2) 98.41(4) yes . . . Pt(1) P(1) O(1) 116.25(12) yes . . . Pt(1) P(1) C(2) 120.09(14) yes . . . Pt(1) P(1) C(8) 111.70(14) yes . . . O(1) P(1) C(2) 103.32(18) yes . . . O(1) P(1) C(8) 101.98(18) yes . . . C(2) P(1) C(8) 101.01(19) yes . . . Pt(1) P(2) O(2) 115.90(12) yes . . . Pt(1) P(2) C(15) 113.85(14) yes . . . Pt(1) P(2) C(21) 115.78(15) yes . . . O(2) P(2) C(15) 103.74(17) yes . . . O(2) P(2) C(21) 98.65(17) yes . . . C(15) P(2) C(21) 107.2(2) yes . . . P(1) O(1) C(1) 123.6(2) yes . . . P(2) O(2) C(14) 121.1(2) yes . . . P(1) C(2) C(3) 120.6(3) yes . . . P(1) C(2) C(7) 119.3(3) yes . . . C(3) C(2) C(7) 119.9(4) yes . . . C(2) C(3) C(4) 119.7(4) yes . . . C(3) C(4) C(5) 119.7(4) yes . . . C(4) C(5) C(6) 120.8(4) yes . . . C(5) C(6) C(7) 120.0(4) yes . . . C(2) C(7) C(6) 119.8(4) yes . . . P(1) C(8) C(9) 118.9(3) yes . . . P(1) C(8) C(13) 121.3(3) yes . . . C(9) C(8) C(13) 119.6(4) yes . . . C(8) C(9) C(10) 120.0(4) yes . . . C(9) C(10) C(11) 120.1(4) yes . . . C(10) C(11) C(12) 120.1(4) yes . . . C(11) C(12) C(13) 120.3(4) yes . . . C(8) C(13) C(12) 119.9(4) yes . . . P(2) C(15) C(16) 118.4(3) yes . . . P(2) C(15) C(20) 121.9(3) yes . . . C(16) C(15) C(20) 119.5(4) yes . . . C(15) C(16) C(17) 119.6(4) yes . . . C(16) C(17) C(18) 120.6(4) yes . . . C(17) C(18) C(19) 120.3(4) yes . . . C(18) C(19) C(20) 119.4(4) yes . . . C(15) C(20) C(19) 120.6(4) yes . . . P(2) C(21) C(22) 120.3(3) yes . . . P(2) C(21) C(26) 120.3(3) yes . . . C(22) C(21) C(26) 119.3(4) yes . . . C(21) C(22) C(23) 120.5(4) yes . . . C(22) C(23) C(24) 119.4(4) yes . . . C(23) C(24) C(25) 120.9(4) yes . . . C(24) C(25) C(26) 119.8(4) yes . . . C(21) C(26) C(25) 120.0(4) yes . . . O(1) C(1) H(1) 109.5 no . . . O(1) C(1) H(2) 109.5 no . . . O(1) C(1) H(8) 109.5 no . . . H(1) C(1) H(2) 109.5 no . . . H(1) C(1) H(8) 109.5 no . . . H(2) C(1) H(8) 109.5 no . . . C(2) C(3) H(3) 120.1 no . . . C(4) C(3) H(3) 120.1 no . . . C(3) C(4) H(4) 120.1 no . . . C(5) C(4) H(4) 120.1 no . . . C(4) C(5) H(5) 119.6 no . . . C(6) C(5) H(5) 119.6 no . . . C(5) C(6) H(6) 120.0 no . . . C(7) C(6) H(6) 120.0 no . . . C(2) C(7) H(7) 120.1 no . . . C(6) C(7) H(7) 120.1 no . . . C(8) C(9) H(9) 120.0 no . . . C(10) C(9) H(9) 120.0 no . . . C(9) C(10) H(10) 120.0 no . . . C(11) C(10) H(10) 120.0 no . . . C(10) C(11) H(11) 119.9 no . . . C(12) C(11) H(11) 119.9 no . . . C(11) C(12) H(12) 119.9 no . . . C(13) C(12) H(12) 119.9 no . . . C(8) C(13) H(13) 120.0 no . . . C(12) C(13) H(13) 120.0 no . . . O(2) C(14) H(14) 109.5 no . . . O(2) C(14) H(15) 109.5 no . . . O(2) C(14) H(21) 109.5 no . . . H(14) C(14) H(15) 109.5 no . . . H(14) C(14) H(21) 109.5 no . . . H(15) C(14) H(21) 109.5 no . . . C(15) C(16) H(16) 120.2 no . . . C(17) C(16) H(16) 120.2 no . . . C(16) C(17) H(17) 119.7 no . . . C(18) C(17) H(17) 119.7 no . . . C(17) C(18) H(18) 119.9 no . . . C(19) C(18) H(18) 119.9 no . . . C(18) C(19) H(19) 120.3 no . . . C(20) C(19) H(19) 120.3 no . . . C(15) C(20) H(20) 119.7 no . . . C(19) C(20) H(20) 119.7 no . . . C(21) C(22) H(22) 119.8 no . . . C(23) C(22) H(22) 119.8 no . . . C(22) C(23) H(23) 120.3 no . . . C(24) C(23) H(23) 120.3 no . . . C(23) C(24) H(24) 119.6 no . . . C(25) C(24) H(24) 119.6 no . . . C(24) C(25) H(25) 120.1 no . . . C(26) C(25) H(25) 120.1 no . . . C(21) C(26) H(26) 120.0 no . . . C(25) C(26) H(26) 120.0 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 Br(1) Pt(1) P(1) O(1) 59.48(13) ? . . . . Br(1) Pt(1) P(1) C(2) -174.89(17) ? . . . . Br(1) Pt(1) P(1) C(8) -56.97(15) ? . . . . Br(2) Pt(1) P(1) O(1) 111.51(19) ? . . . . Br(2) Pt(1) P(1) C(2) -122.9(2) ? . . . . Br(2) Pt(1) P(1) C(8) -4.9(2) ? . . . . Br(2) Pt(1) P(2) O(2) -154.96(12) ? . . . . Br(2) Pt(1) P(2) C(15) -34.73(16) ? . . . . Br(2) Pt(1) P(2) C(21) 90.20(15) ? . . . . P(1) Pt(1) P(2) O(2) 33.72(13) ? . . . . P(1) Pt(1) P(2) C(15) 153.94(16) ? . . . . P(1) Pt(1) P(2) C(21) -81.13(16) ? . . . . P(2) Pt(1) P(1) O(1) -113.98(14) ? . . . . P(2) Pt(1) P(1) C(2) 11.65(17) ? . . . . P(2) Pt(1) P(1) C(8) 129.57(15) ? . . . . Pt(1) P(1) O(1) C(1) 30.6(3) ? . . . . Pt(1) P(1) C(2) C(3) -121.8(3) ? . . . . Pt(1) P(1) C(2) C(7) 61.7(3) ? . . . . Pt(1) P(1) C(8) C(9) 154.9(3) ? . . . . Pt(1) P(1) C(8) C(13) -30.5(3) ? . . . . O(1) P(1) C(2) C(3) 9.6(4) ? . . . . O(1) P(1) C(2) C(7) -166.8(3) ? . . . . C(2) P(1) O(1) C(1) -103.1(3) ? . . . . O(1) P(1) C(8) C(9) 30.1(3) ? . . . . O(1) P(1) C(8) C(13) -155.3(3) ? . . . . C(8) P(1) O(1) C(1) 152.3(3) ? . . . . C(2) P(1) C(8) C(9) -76.3(3) ? . . . . C(2) P(1) C(8) C(13) 98.3(3) ? . . . . C(8) P(1) C(2) C(3) 114.9(3) ? . . . . C(8) P(1) C(2) C(7) -61.5(3) ? . . . . Pt(1) P(2) O(2) C(14) 67.8(3) ? . . . . Pt(1) P(2) C(15) C(16) -47.3(3) ? . . . . Pt(1) P(2) C(15) C(20) 137.2(3) ? . . . . Pt(1) P(2) C(21) C(22) 151.6(3) ? . . . . Pt(1) P(2) C(21) C(26) -25.7(4) ? . . . . O(2) P(2) C(15) C(16) 79.6(3) ? . . . . O(2) P(2) C(15) C(20) -96.0(3) ? . . . . C(15) P(2) O(2) C(14) -57.8(3) ? . . . . O(2) P(2) C(21) C(22) 27.2(3) ? . . . . O(2) P(2) C(21) C(26) -150.0(3) ? . . . . C(21) P(2) O(2) C(14) -168.0(3) ? . . . . C(15) P(2) C(21) C(22) -80.1(3) ? . . . . C(15) P(2) C(21) C(26) 102.6(3) ? . . . . C(21) P(2) C(15) C(16) -176.7(3) ? . . . . C(21) P(2) C(15) C(20) 7.8(4) ? . . . . P(1) C(2) C(3) C(4) -176.5(3) ? . . . . P(1) C(2) C(7) C(6) 177.9(3) ? . . . . C(3) C(2) C(7) C(6) 1.4(6) ? . . . . C(7) C(2) C(3) C(4) -0.0(5) ? . . . . C(2) C(3) C(4) C(5) -0.3(6) ? . . . . C(3) C(4) C(5) C(6) -0.7(7) ? . . . . C(4) C(5) C(6) C(7) 2.1(7) ? . . . . C(5) C(6) C(7) C(2) -2.4(6) ? . . . . P(1) C(8) C(9) C(10) 176.4(3) ? . . . . P(1) C(8) C(13) C(12) -175.7(3) ? . . . . C(9) C(8) C(13) C(12) -1.1(6) ? . . . . C(13) C(8) C(9) C(10) 1.7(6) ? . . . . C(8) C(9) C(10) C(11) -0.9(6) ? . . . . C(9) C(10) C(11) C(12) -0.4(7) ? . . . . C(10) C(11) C(12) C(13) 1.0(7) ? . . . . C(11) C(12) C(13) C(8) -0.2(5) ? . . . . P(2) C(15) C(16) C(17) -174.7(3) ? . . . . P(2) C(15) C(20) C(19) 176.3(3) ? . . . . C(16) C(15) C(20) C(19) 0.8(6) ? . . . . C(20) C(15) C(16) C(17) 0.9(6) ? . . . . C(15) C(16) C(17) C(18) -1.6(7) ? . . . . C(16) C(17) C(18) C(19) 0.6(7) ? . . . . C(17) C(18) C(19) C(20) 1.1(7) ? . . . . C(18) C(19) C(20) C(15) -1.8(6) ? . . . . P(2) C(21) C(22) C(23) -175.3(3) ? . . . . P(2) C(21) C(26) C(25) 175.1(3) ? . . . . C(22) C(21) C(26) C(25) -2.2(6) ? . . . . C(26) C(21) C(22) C(23) 2.0(6) ? . . . . C(21) C(22) C(23) C(24) -1.0(7) ? . . . . C(22) C(23) C(24) C(25) 0.3(6) ? . . . . C(23) C(24) C(25) C(26) -0.5(7) ? . . . . C(24) C(25) C(26) C(21) 1.5(7) ? . . . . 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 O(2) C(19) 3.557(5) ? . 3_566 C(1) C(12) 3.503(6) ? . 2_555 C(9) C(11) 3.554(6) ? . 3_656 C(9) C(14) 3.467(6) ? . 2_545 C(10) C(10) 3.460(6) ? . 3_656 C(11) C(9) 3.554(6) ? . 3_656 C(12) C(1) 3.503(6) ? . 2_545 C(14) C(9) 3.467(6) ? . 2_555 C(17) C(24) 3.522(6) ? . 4_454 C(17) C(25) 3.559(6) ? . 4_454 C(19) O(2) 3.557(5) ? . 3_566 C(24) C(17) 3.522(6) ? . 4_555 C(25) C(17) 3.559(6) ? . 4_555 Br(1) H(3) 3.047 ? . 2_545 Br(1) H(4) 3.446 ? . 2_545 Br(1) H(5) 2.809 ? . 4_454 Br(1) H(8) 3.320 ? . 2_545 Br(1) H(21) 2.843 ? . 2_545 Br(1) H(25) 2.810 ? . 3_556 Br(2) H(6) 3.168 ? . 4_454 Br(2) H(12) 3.038 ? . 3_556 Br(2) H(13) 3.435 ? . 3_556 Br(2) H(17) 3.497 ? . 2_445 Br(2) H(18) 3.347 ? . 2_445 Br(2) H(25) 3.218 ? . 3_556 O(1) H(14) 3.540 ? . 2_545 O(1) H(21) 3.421 ? . 2_545 O(2) H(19) 3.308 ? . 3_566 O(2) H(20) 3.539 ? . 3_566 C(1) H(12) 3.573 ? . 2_555 C(1) H(20) 3.294 ? . 4_554 C(2) H(11) 3.250 ? . 3_656 C(3) H(11) 3.191 ? . 3_656 C(3) H(24) 3.225 ? . 4_554 C(4) H(4) 3.057 ? . 3_666 C(4) H(5) 3.447 ? . 3_666 C(4) H(11) 3.060 ? . 3_656 C(4) H(19) 3.514 ? . 1_655 C(4) H(19) 3.274 ? . 3_566 C(5) H(4) 3.089 ? . 3_666 C(5) H(11) 2.993 ? . 3_656 C(5) H(18) 3.008 ? . 3_566 C(5) H(19) 3.282 ? . 3_566 C(6) H(10) 3.267 ? . 3_656 C(6) H(11) 3.080 ? . 3_656 C(6) H(16) 3.264 ? . 4_555 C(6) H(18) 3.357 ? . 3_566 C(7) H(10) 3.143 ? . 3_656 C(7) H(11) 3.185 ? . 3_656 C(9) H(11) 3.539 ? . 3_656 C(9) H(14) 3.165 ? . 2_545 C(9) H(15) 3.115 ? . 2_545 C(9) H(21) 3.569 ? . 2_545 C(9) H(23) 3.549 ? . 4_554 C(10) H(14) 3.597 ? . 2_545 C(10) H(15) 3.148 ? . 2_545 C(10) H(16) 3.199 ? . 2_545 C(11) H(1) 3.198 ? . 2_545 C(11) H(8) 3.432 ? . 2_545 C(11) H(9) 3.566 ? . 3_656 C(12) H(1) 3.453 ? . 2_545 C(12) H(2) 3.255 ? . 2_545 C(12) H(8) 3.224 ? . 2_545 C(13) H(8) 3.397 ? . 2_545 C(14) H(9) 3.391 ? . 2_555 C(14) H(19) 3.473 ? . 3_566 C(14) H(20) 3.341 ? . 3_566 C(15) H(22) 3.301 ? . 3_566 C(16) H(6) 3.144 ? . 4_454 C(16) H(10) 3.254 ? . 2_555 C(16) H(22) 3.449 ? . 3_566 C(16) H(23) 3.482 ? . 3_566 C(17) H(6) 3.500 ? . 4_454 C(17) H(10) 3.452 ? . 2_555 C(17) H(22) 3.309 ? . 3_566 C(17) H(23) 2.939 ? . 3_566 C(17) H(24) 3.292 ? . 4_454 C(17) H(25) 3.356 ? . 4_454 C(18) H(4) 3.437 ? . 1_455 C(18) H(5) 3.446 ? . 3_566 C(18) H(22) 3.042 ? . 3_566 C(18) H(23) 3.282 ? . 3_566 C(18) H(24) 3.124 ? . 4_454 C(18) H(25) 3.220 ? . 4_454 C(19) H(4) 3.355 ? . 1_455 C(19) H(21) 3.498 ? . 3_566 C(19) H(22) 2.892 ? . 3_566 C(20) H(2) 3.095 ? . 4_455 C(20) H(14) 3.581 ? . 3_566 C(20) H(22) 3.010 ? . 3_566 C(21) H(2) 3.562 ? . 4_455 C(22) H(14) 3.268 ? . 3_566 C(23) H(9) 3.106 ? . 4_455 C(23) H(14) 3.415 ? . 3_566 C(24) H(3) 3.103 ? . 4_455 C(24) H(9) 3.434 ? . 4_455 C(24) H(17) 3.402 ? . 4_555 C(24) H(18) 3.572 ? . 4_555 C(25) H(2) 3.526 ? . 4_455 C(25) H(3) 3.273 ? . 4_455 C(25) H(17) 3.138 ? . 4_555 C(25) H(18) 3.348 ? . 4_555 C(26) H(2) 3.393 ? . 4_455 H(1) C(11) 3.198 ? . 2_555 H(1) C(12) 3.453 ? . 2_555 H(1) H(5) 3.430 ? . 4_454 H(1) H(11) 3.154 ? . 2_555 H(1) H(12) 3.590 ? . 2_555 H(2) C(12) 3.255 ? . 2_555 H(2) C(20) 3.095 ? . 4_554 H(2) C(21) 3.562 ? . 4_554 H(2) C(25) 3.526 ? . 4_554 H(2) C(26) 3.393 ? . 4_554 H(2) H(12) 3.075 ? . 2_555 H(2) H(19) 3.483 ? . 4_554 H(2) H(20) 2.375 ? . 4_554 H(2) H(21) 3.598 ? . 2_545 H(3) Br(1) 3.047 ? . 2_555 H(3) C(24) 3.103 ? . 4_554 H(3) C(25) 3.273 ? . 4_554 H(3) H(24) 2.729 ? . 4_554 H(3) H(25) 3.054 ? . 4_554 H(4) Br(1) 3.446 ? . 2_555 H(4) C(4) 3.057 ? . 3_666 H(4) C(5) 3.089 ? . 3_666 H(4) C(18) 3.437 ? . 1_655 H(4) C(19) 3.355 ? . 1_655 H(4) H(4) 2.535 ? . 3_666 H(4) H(5) 2.599 ? . 3_666 H(4) H(11) 3.552 ? . 3_656 H(4) H(18) 2.976 ? . 1_655 H(4) H(19) 2.810 ? . 1_655 H(4) H(19) 3.370 ? . 3_566 H(4) H(24) 3.484 ? . 4_554 H(5) Br(1) 2.809 ? . 4_555 H(5) C(4) 3.447 ? . 3_666 H(5) C(18) 3.446 ? . 3_566 H(5) H(1) 3.430 ? . 4_555 H(5) H(4) 2.599 ? . 3_666 H(5) H(11) 3.445 ? . 3_656 H(5) H(18) 2.634 ? . 3_566 H(5) H(19) 3.391 ? . 3_566 H(6) Br(2) 3.168 ? . 4_555 H(6) C(16) 3.144 ? . 4_555 H(6) C(17) 3.500 ? . 4_555 H(6) H(10) 3.302 ? . 3_656 H(6) H(11) 3.595 ? . 3_656 H(6) H(16) 2.586 ? . 4_555 H(6) H(17) 3.276 ? . 4_555 H(6) H(18) 3.248 ? . 3_566 H(7) H(10) 3.060 ? . 3_656 H(7) H(17) 3.027 ? . 4_555 H(8) Br(1) 3.320 ? . 2_555 H(8) C(11) 3.432 ? . 2_555 H(8) C(12) 3.224 ? . 2_555 H(8) C(13) 3.397 ? . 2_555 H(8) H(12) 3.493 ? . 2_555 H(9) C(11) 3.566 ? . 3_656 H(9) C(14) 3.391 ? . 2_545 H(9) C(23) 3.106 ? . 4_554 H(9) C(24) 3.434 ? . 4_554 H(9) H(11) 3.423 ? . 3_656 H(9) H(14) 2.845 ? . 2_545 H(9) H(15) 3.277 ? . 2_545 H(9) H(21) 3.530 ? . 2_545 H(9) H(23) 2.693 ? . 4_554 H(9) H(24) 3.289 ? . 4_554 H(10) C(6) 3.267 ? . 3_656 H(10) C(7) 3.143 ? . 3_656 H(10) C(16) 3.254 ? . 2_545 H(10) C(17) 3.452 ? . 2_545 H(10) H(6) 3.302 ? . 3_656 H(10) H(7) 3.060 ? . 3_656 H(10) H(14) 3.597 ? . 2_545 H(10) H(15) 3.318 ? . 2_545 H(10) H(16) 2.598 ? . 2_545 H(10) H(17) 2.983 ? . 2_545 H(10) H(23) 3.584 ? . 4_554 H(11) C(2) 3.250 ? . 3_656 H(11) C(3) 3.191 ? . 3_656 H(11) C(4) 3.060 ? . 3_656 H(11) C(5) 2.993 ? . 3_656 H(11) C(6) 3.080 ? . 3_656 H(11) C(7) 3.185 ? . 3_656 H(11) C(9) 3.539 ? . 3_656 H(11) H(1) 3.154 ? . 2_545 H(11) H(4) 3.552 ? . 3_656 H(11) H(5) 3.445 ? . 3_656 H(11) H(6) 3.595 ? . 3_656 H(11) H(9) 3.423 ? . 3_656 H(12) Br(2) 3.038 ? . 3_556 H(12) C(1) 3.573 ? . 2_545 H(12) H(1) 3.590 ? . 2_545 H(12) H(2) 3.075 ? . 2_545 H(12) H(8) 3.493 ? . 2_545 H(12) H(24) 3.541 ? . 2_546 H(13) Br(2) 3.435 ? . 3_556 H(13) H(26) 3.227 ? . 3_556 H(14) O(1) 3.540 ? . 2_555 H(14) C(9) 3.165 ? . 2_555 H(14) C(10) 3.597 ? . 2_555 H(14) C(20) 3.581 ? . 3_566 H(14) C(22) 3.268 ? . 3_566 H(14) C(23) 3.415 ? . 3_566 H(14) H(9) 2.845 ? . 2_555 H(14) H(10) 3.597 ? . 2_555 H(14) H(20) 2.933 ? . 3_566 H(14) H(22) 2.955 ? . 3_566 H(14) H(23) 3.239 ? . 3_566 H(15) C(9) 3.115 ? . 2_555 H(15) C(10) 3.148 ? . 2_555 H(15) H(9) 3.277 ? . 2_555 H(15) H(10) 3.318 ? . 2_555 H(16) C(6) 3.264 ? . 4_454 H(16) C(10) 3.199 ? . 2_555 H(16) H(6) 2.586 ? . 4_454 H(16) H(10) 2.598 ? . 2_555 H(17) Br(2) 3.497 ? . 2_455 H(17) C(24) 3.402 ? . 4_454 H(17) C(25) 3.138 ? . 4_454 H(17) H(6) 3.276 ? . 4_454 H(17) H(7) 3.027 ? . 4_454 H(17) H(10) 2.983 ? . 2_555 H(17) H(23) 2.883 ? . 3_566 H(17) H(24) 3.422 ? . 4_454 H(17) H(25) 2.964 ? . 4_454 H(18) Br(2) 3.347 ? . 2_455 H(18) C(5) 3.008 ? . 3_566 H(18) C(6) 3.357 ? . 3_566 H(18) C(24) 3.572 ? . 4_454 H(18) C(25) 3.348 ? . 4_454 H(18) H(4) 2.976 ? . 1_455 H(18) H(5) 2.634 ? . 3_566 H(18) H(6) 3.248 ? . 3_566 H(18) H(22) 3.497 ? . 3_566 H(18) H(23) 3.459 ? . 3_566 H(18) H(24) 3.138 ? . 4_454 H(18) H(25) 2.694 ? . 4_454 H(19) O(2) 3.308 ? . 3_566 H(19) C(4) 3.514 ? . 1_455 H(19) C(4) 3.274 ? . 3_566 H(19) C(5) 3.282 ? . 3_566 H(19) C(14) 3.473 ? . 3_566 H(19) H(2) 3.483 ? . 4_455 H(19) H(4) 2.810 ? . 1_455 H(19) H(4) 3.370 ? . 3_566 H(19) H(5) 3.391 ? . 3_566 H(19) H(21) 2.896 ? . 3_566 H(19) H(22) 3.290 ? . 3_566 H(20) O(2) 3.539 ? . 3_566 H(20) C(1) 3.294 ? . 4_455 H(20) C(14) 3.341 ? . 3_566 H(20) H(2) 2.375 ? . 4_455 H(20) H(14) 2.933 ? . 3_566 H(20) H(21) 3.140 ? . 3_566 H(20) H(22) 3.440 ? . 3_566 H(21) Br(1) 2.843 ? . 2_555 H(21) O(1) 3.421 ? . 2_555 H(21) C(9) 3.569 ? . 2_555 H(21) C(19) 3.498 ? . 3_566 H(21) H(2) 3.598 ? . 2_555 H(21) H(9) 3.530 ? . 2_555 H(21) H(19) 2.896 ? . 3_566 H(21) H(20) 3.140 ? . 3_566 H(22) C(15) 3.301 ? . 3_566 H(22) C(16) 3.449 ? . 3_566 H(22) C(17) 3.309 ? . 3_566 H(22) C(18) 3.042 ? . 3_566 H(22) C(19) 2.892 ? . 3_566 H(22) C(20) 3.010 ? . 3_566 H(22) H(14) 2.955 ? . 3_566 H(22) H(18) 3.497 ? . 3_566 H(22) H(19) 3.290 ? . 3_566 H(22) H(20) 3.440 ? . 3_566 H(23) C(9) 3.549 ? . 4_455 H(23) C(16) 3.482 ? . 3_566 H(23) C(17) 2.939 ? . 3_566 H(23) C(18) 3.282 ? . 3_566 H(23) H(9) 2.693 ? . 4_455 H(23) H(10) 3.584 ? . 4_455 H(23) H(14) 3.239 ? . 3_566 H(23) H(17) 2.883 ? . 3_566 H(23) H(18) 3.459 ? . 3_566 H(24) C(3) 3.225 ? . 4_455 H(24) C(17) 3.292 ? . 4_555 H(24) C(18) 3.124 ? . 4_555 H(24) H(3) 2.729 ? . 4_455 H(24) H(4) 3.484 ? . 4_455 H(24) H(9) 3.289 ? . 4_455 H(24) H(12) 3.541 ? . 2_556 H(24) H(17) 3.422 ? . 4_555 H(24) H(18) 3.138 ? . 4_555 H(25) Br(1) 2.810 ? . 3_556 H(25) Br(2) 3.218 ? . 3_556 H(25) C(17) 3.356 ? . 4_555 H(25) C(18) 3.220 ? . 4_555 H(25) H(3) 3.054 ? . 4_455 H(25) H(17) 2.964 ? . 4_555 H(25) H(18) 2.694 ? . 4_555 H(26) H(13) 3.227 ? . 3_556 #============================================================================== # 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 #============================================================================== #============================================================================== # 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 #============================================================================== # Attachment '8.cif' data__User-defined8 _database_code_depnum_ccdc_archive 'CCDC 766314' #TrackingRef '8.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C37 H31 Br2 Cl3 P2 Pt ' _chemical_formula_moiety 'C36 H30 Br2 P2 Pt, C H Cl3 ' _chemical_formula_weight 998.86 _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 11.1265(7) _cell_length_b 11.7130(7) _cell_length_c 14.2633(10) _cell_angle_alpha 90.826(6) _cell_angle_beta 98.341(7) _cell_angle_gamma 106.986(8) _cell_volume 1755.81(20) _cell_formula_units_Z 2 _cell_measurement_reflns_used 17571 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 125.1 #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _exptl_crystal_density_diffrn 1.889 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 964.00 _exptl_absorpt_coefficient_mu 6.608 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2587 _exptl_absorpt_correction_T_max 0.5297 _exptl_absorpt_process_details CrystalClear #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku SCXmini' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 6.85 _diffrn_reflns_number 15229 _diffrn_reflns_av_R_equivalents 0.036 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 #============================================================================== # 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 6155 _reflns_number_gt 5684 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0285 _refine_ls_wR_factor_ref 0.0595 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 6155 _refine_ls_number_parameters 407 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0125P)^2^+5.9741P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 1.00 _refine_diff_density_min -0.88 _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 Pt Pt -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br Br -0.290 2.459 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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) ; Cl Cl 0.148 0.159 ; 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 0.220209(16) 0.039451(15) 0.263987(12) 0.01175(5) Uani 1.00 1 d . . . Br(1) Br 0.08761(5) -0.15659(4) 0.30489(4) 0.02549(12) Uani 1.00 1 d . . . Br(2) Br 0.38708(4) -0.06055(4) 0.25424(4) 0.02335(12) Uani 1.00 1 d . . . Cl(1) Cl 0.26853(12) 0.35724(12) 0.90960(9) 0.0299(2) Uani 1.00 1 d . . . Cl(2) Cl 0.08162(14) 0.48392(14) 0.91107(12) 0.0445(3) Uani 1.00 1 d . . . Cl(3) Cl 0.18502(16) 0.46247(15) 0.74078(11) 0.0476(4) Uani 1.00 1 d . . . P(1) P 0.06031(11) 0.12127(10) 0.26888(8) 0.0131(2) Uani 1.00 1 d . . . P(2) P 0.37191(10) 0.20878(10) 0.23913(8) 0.0129(2) Uani 1.00 1 d . . . C(1) C -0.0830(4) 0.0286(4) 0.3110(3) 0.0168(9) Uani 1.00 1 d . . . C(2) C -0.1119(4) 0.0481(4) 0.3999(3) 0.0207(10) Uani 1.00 1 d . . . C(3) C -0.2248(4) -0.0204(4) 0.4260(3) 0.0242(11) Uani 1.00 1 d . . . C(4) C -0.3083(4) -0.1094(4) 0.3646(3) 0.0259(11) Uani 1.00 1 d . . . C(5) C -0.2800(4) -0.1320(4) 0.2769(3) 0.0271(11) Uani 1.00 1 d . . . C(6) C -0.1682(4) -0.0629(4) 0.2490(3) 0.0216(10) Uani 1.00 1 d . . . C(7) C 0.1050(4) 0.2556(4) 0.3477(3) 0.0167(9) Uani 1.00 1 d . . . C(8) C 0.0717(4) 0.3587(4) 0.3263(3) 0.0187(10) Uani 1.00 1 d . . . C(9) C 0.1004(4) 0.4518(4) 0.3948(3) 0.0260(11) Uani 1.00 1 d . . . C(10) C 0.1606(5) 0.4424(4) 0.4842(3) 0.0338(13) Uani 1.00 1 d . . . C(11) C 0.1957(5) 0.3402(4) 0.5067(3) 0.0310(12) Uani 1.00 1 d . . . C(12) C 0.1683(4) 0.2478(4) 0.4377(3) 0.0220(10) Uani 1.00 1 d . . . C(13) C -0.0088(4) 0.1542(3) 0.1525(3) 0.0151(9) Uani 1.00 1 d . . . C(14) C 0.0432(4) 0.1384(3) 0.0716(3) 0.0171(9) Uani 1.00 1 d . . . C(15) C -0.0160(4) 0.1554(4) -0.0179(3) 0.0229(11) Uani 1.00 1 d . . . C(16) C -0.1270(4) 0.1879(4) -0.0267(3) 0.0242(11) Uani 1.00 1 d . . . C(17) C -0.1790(4) 0.2027(4) 0.0531(3) 0.0247(11) Uani 1.00 1 d . . . C(18) C -0.1218(4) 0.1856(4) 0.1413(3) 0.0224(10) Uani 1.00 1 d . . . C(19) C 0.3515(4) 0.3577(3) 0.2498(3) 0.0150(9) Uani 1.00 1 d . . . C(20) C 0.4085(4) 0.4352(4) 0.3287(3) 0.0225(10) Uani 1.00 1 d . . . C(21) C 0.3977(5) 0.5503(4) 0.3324(4) 0.0311(12) Uani 1.00 1 d . . . C(22) C 0.3303(5) 0.5897(4) 0.2577(4) 0.0297(12) Uani 1.00 1 d . . . C(23) C 0.2718(4) 0.5137(4) 0.1781(3) 0.0239(11) Uani 1.00 1 d . . . C(24) C 0.2821(4) 0.3977(4) 0.1735(3) 0.0182(10) Uani 1.00 1 d . . . C(25) C 0.5119(4) 0.2201(3) 0.3281(3) 0.0135(9) Uani 1.00 1 d . . . C(26) C 0.6350(4) 0.2581(4) 0.3074(3) 0.0183(10) Uani 1.00 1 d . . . C(27) C 0.7373(4) 0.2667(4) 0.3778(3) 0.0215(10) Uani 1.00 1 d . . . C(28) C 0.7186(4) 0.2377(4) 0.4689(3) 0.0216(10) Uani 1.00 1 d . . . C(29) C 0.5968(4) 0.1985(4) 0.4902(3) 0.0219(10) Uani 1.00 1 d . . . C(30) C 0.4934(4) 0.1895(4) 0.4198(3) 0.0200(10) Uani 1.00 1 d . . . C(31) C 0.4222(4) 0.2117(4) 0.1221(3) 0.0150(9) Uani 1.00 1 d . . . C(32) C 0.5012(4) 0.3174(4) 0.0946(3) 0.0168(9) Uani 1.00 1 d . . . C(33) C 0.5430(4) 0.3212(4) 0.0069(3) 0.0189(10) Uani 1.00 1 d . . . C(34) C 0.5042(4) 0.2201(4) -0.0539(3) 0.0205(10) Uani 1.00 1 d . . . C(35) C 0.4243(4) 0.1151(4) -0.0277(3) 0.0207(10) Uani 1.00 1 d . . . C(36) C 0.3826(4) 0.1107(4) 0.0594(3) 0.0173(9) Uani 1.00 1 d . . . C(37) C 0.1389(4) 0.3914(4) 0.8425(3) 0.0216(10) Uani 1.00 1 d . . . H(2) H -0.0542 0.1087 0.4431 0.025 Uiso 1.00 1 c R . . H(3) H -0.2446 -0.0059 0.4868 0.029 Uiso 1.00 1 c R . . H(4) H -0.3859 -0.1555 0.3829 0.031 Uiso 1.00 1 c R . . H(5) H -0.3370 -0.1950 0.2354 0.033 Uiso 1.00 1 c R . . H(6) H -0.1494 -0.0776 0.1879 0.026 Uiso 1.00 1 c R . . H(8) H 0.0293 0.3655 0.2648 0.022 Uiso 1.00 1 c R . . H(9) H 0.0784 0.5226 0.3798 0.031 Uiso 1.00 1 c R . . H(10) H 0.1784 0.5061 0.5310 0.041 Uiso 1.00 1 c R . . H(11) H 0.2378 0.3338 0.5685 0.037 Uiso 1.00 1 c R . . H(12) H 0.1931 0.1782 0.4521 0.026 Uiso 1.00 1 c R . . H(14) H 0.1194 0.1161 0.0775 0.021 Uiso 1.00 1 c R . . H(15) H 0.0197 0.1447 -0.0727 0.028 Uiso 1.00 1 c R . . H(16) H -0.1673 0.1999 -0.0875 0.029 Uiso 1.00 1 c R . . H(17) H -0.2551 0.2250 0.0469 0.030 Uiso 1.00 1 c R . . H(18) H -0.1593 0.1952 0.1955 0.027 Uiso 1.00 1 c R . . H(20) H 0.4554 0.4093 0.3808 0.027 Uiso 1.00 1 c R . . H(21) H 0.4372 0.6024 0.3870 0.037 Uiso 1.00 1 c R . . H(22) H 0.3239 0.6687 0.2608 0.036 Uiso 1.00 1 c R . . H(23) H 0.2248 0.5405 0.1266 0.029 Uiso 1.00 1 c R . . H(24) H 0.2422 0.3458 0.1189 0.022 Uiso 1.00 1 c R . . H(26) H 0.6490 0.2782 0.2448 0.022 Uiso 1.00 1 c R . . H(27) H 0.8214 0.2929 0.3631 0.026 Uiso 1.00 1 c R . . H(28) H 0.7894 0.2446 0.5170 0.026 Uiso 1.00 1 c R . . H(29) H 0.5834 0.1777 0.5528 0.026 Uiso 1.00 1 c R . . H(30) H 0.4095 0.1621 0.4345 0.024 Uiso 1.00 1 c R . . H(32) H 0.5268 0.3874 0.1359 0.020 Uiso 1.00 1 c R . . H(33) H 0.5980 0.3933 -0.0110 0.023 Uiso 1.00 1 c R . . H(34) H 0.5325 0.2226 -0.1138 0.025 Uiso 1.00 1 c R . . H(35) H 0.3978 0.0456 -0.0697 0.025 Uiso 1.00 1 c R . . H(36) H 0.3268 0.0386 0.0766 0.021 Uiso 1.00 1 c R . . H(37) H 0.0692 0.3153 0.8227 0.032 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) 0.01265(9) 0.01093(9) 0.01199(9) 0.00370(7) 0.00257(6) 0.00091(6) Br(1) 0.0236(2) 0.0195(2) 0.0301(2) 0.0020(2) 0.0026(2) 0.0041(2) Br(2) 0.0251(2) 0.0212(2) 0.0272(2) 0.0115(2) 0.0054(2) 0.0023(2) Cl(1) 0.0287(6) 0.0300(7) 0.0322(7) 0.0124(5) 0.0005(5) 0.0039(5) Cl(2) 0.0460(8) 0.0429(8) 0.0530(9) 0.0253(7) 0.0106(7) -0.0033(7) Cl(3) 0.0627(10) 0.0487(9) 0.0296(8) 0.0116(8) 0.0101(7) 0.0188(7) P(1) 0.0137(5) 0.0144(5) 0.0121(5) 0.0052(4) 0.0034(4) 0.0010(4) P(2) 0.0135(5) 0.0123(5) 0.0129(5) 0.0032(4) 0.0035(4) 0.0007(4) C(1) 0.016(2) 0.017(2) 0.021(2) 0.0076(19) 0.0069(19) 0.0029(19) C(2) 0.026(2) 0.019(2) 0.021(2) 0.010(2) 0.007(2) 0.005(2) C(3) 0.032(2) 0.026(2) 0.024(2) 0.016(2) 0.019(2) 0.011(2) C(4) 0.019(2) 0.034(3) 0.033(3) 0.014(2) 0.014(2) 0.018(2) C(5) 0.018(2) 0.031(2) 0.027(2) 0.001(2) -0.000(2) 0.006(2) C(6) 0.015(2) 0.029(2) 0.022(2) 0.006(2) 0.0065(19) 0.006(2) C(7) 0.017(2) 0.016(2) 0.019(2) 0.0048(19) 0.0112(19) 0.0020(19) C(8) 0.019(2) 0.021(2) 0.019(2) 0.006(2) 0.0103(19) 0.004(2) C(9) 0.033(2) 0.019(2) 0.029(2) 0.009(2) 0.011(2) -0.001(2) C(10) 0.052(3) 0.025(2) 0.024(2) 0.009(2) 0.010(2) -0.009(2) C(11) 0.046(3) 0.029(3) 0.018(2) 0.013(2) 0.002(2) -0.000(2) C(12) 0.028(2) 0.019(2) 0.019(2) 0.008(2) 0.001(2) 0.001(2) C(13) 0.016(2) 0.012(2) 0.016(2) 0.0036(19) -0.0003(18) 0.0006(18) C(14) 0.017(2) 0.012(2) 0.021(2) 0.0034(19) 0.0024(19) 0.0007(19) C(15) 0.031(2) 0.016(2) 0.017(2) -0.001(2) 0.005(2) 0.002(2) C(16) 0.028(2) 0.015(2) 0.022(2) 0.002(2) -0.010(2) 0.002(2) C(17) 0.024(2) 0.023(2) 0.027(2) 0.012(2) -0.005(2) -0.002(2) C(18) 0.019(2) 0.022(2) 0.027(2) 0.007(2) 0.007(2) 0.000(2) C(19) 0.017(2) 0.011(2) 0.019(2) 0.0029(19) 0.0118(18) 0.0032(19) C(20) 0.028(2) 0.019(2) 0.021(2) 0.007(2) 0.006(2) 0.001(2) C(21) 0.042(3) 0.016(2) 0.033(3) 0.003(2) 0.010(2) -0.007(2) C(22) 0.041(3) 0.013(2) 0.040(3) 0.011(2) 0.020(2) 0.004(2) C(23) 0.027(2) 0.020(2) 0.032(2) 0.011(2) 0.018(2) 0.016(2) C(24) 0.021(2) 0.019(2) 0.016(2) 0.005(2) 0.0097(19) 0.0037(19) C(25) 0.014(2) 0.010(2) 0.016(2) 0.0022(18) 0.0032(18) 0.0009(18) C(26) 0.017(2) 0.020(2) 0.019(2) 0.005(2) 0.0062(19) 0.001(2) C(27) 0.014(2) 0.022(2) 0.029(2) 0.005(2) 0.007(2) 0.001(2) C(28) 0.020(2) 0.022(2) 0.021(2) 0.007(2) -0.003(2) -0.002(2) C(29) 0.027(2) 0.025(2) 0.015(2) 0.009(2) 0.002(2) 0.002(2) C(30) 0.017(2) 0.024(2) 0.020(2) 0.005(2) 0.0063(19) 0.003(2) C(31) 0.015(2) 0.019(2) 0.016(2) 0.0106(19) 0.0041(18) 0.0025(19) C(32) 0.017(2) 0.020(2) 0.015(2) 0.007(2) 0.0008(18) -0.0004(19) C(33) 0.014(2) 0.025(2) 0.018(2) 0.005(2) 0.0069(19) 0.006(2) C(34) 0.018(2) 0.036(3) 0.011(2) 0.013(2) 0.0051(18) 0.001(2) C(35) 0.020(2) 0.024(2) 0.019(2) 0.010(2) 0.0021(19) -0.002(2) C(36) 0.018(2) 0.017(2) 0.018(2) 0.008(2) 0.0025(19) 0.0009(19) C(37) 0.025(2) 0.017(2) 0.023(2) 0.005(2) 0.003(2) 0.004(2) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution 'DIRDIF99 (PATTY)' _computing_structure_refinement SHELXL _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) Br(1) 2.4696(4) yes . . Pt(1) Br(2) 2.4859(5) yes . . Pt(1) P(1) 2.2625(13) yes . . Pt(1) P(2) 2.2686(10) yes . . Cl(1) C(37) 1.762(5) yes . . Cl(2) C(37) 1.758(5) yes . . Cl(3) C(37) 1.751(5) yes . . P(1) C(1) 1.834(4) yes . . P(1) C(7) 1.821(4) yes . . P(1) C(13) 1.822(4) yes . . P(2) C(19) 1.831(5) yes . . P(2) C(25) 1.831(4) yes . . P(2) C(31) 1.833(4) yes . . C(1) C(2) 1.385(7) yes . . C(1) C(6) 1.402(5) yes . . C(2) C(3) 1.384(6) yes . . C(3) C(4) 1.374(6) yes . . C(4) C(5) 1.373(7) yes . . C(5) C(6) 1.387(6) yes . . C(7) C(8) 1.388(7) yes . . C(7) C(12) 1.390(6) yes . . C(8) C(9) 1.385(6) yes . . C(9) C(10) 1.374(7) yes . . C(10) C(11) 1.391(8) yes . . C(11) C(12) 1.388(7) yes . . C(13) C(14) 1.397(7) yes . . C(13) C(18) 1.398(7) yes . . C(14) C(15) 1.394(6) yes . . C(15) C(16) 1.383(7) yes . . C(16) C(17) 1.380(7) yes . . C(17) C(18) 1.370(7) yes . . C(19) C(20) 1.386(6) yes . . C(19) C(24) 1.407(6) yes . . C(20) C(21) 1.390(7) yes . . C(21) C(22) 1.375(8) yes . . C(22) C(23) 1.388(6) yes . . C(23) C(24) 1.398(7) yes . . C(25) C(26) 1.388(6) yes . . C(25) C(30) 1.389(6) yes . . C(26) C(27) 1.383(6) yes . . C(27) C(28) 1.378(7) yes . . C(28) C(29) 1.378(6) yes . . C(29) C(30) 1.391(6) yes . . C(31) C(32) 1.392(6) yes . . C(31) C(36) 1.394(6) yes . . C(32) C(33) 1.393(6) yes . . C(33) C(34) 1.379(6) yes . . C(34) C(35) 1.384(6) yes . . C(35) C(36) 1.384(7) yes . . C(2) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(5) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(8) H(8) 0.950 no . . C(9) H(9) 0.950 no . . C(10) H(10) 0.950 no . . C(11) H(11) 0.950 no . . C(12) H(12) 0.950 no . . C(14) H(14) 0.950 no . . C(15) H(15) 0.950 no . . C(16) H(16) 0.950 no . . C(17) H(17) 0.950 no . . C(18) H(18) 0.950 no . . C(20) H(20) 0.950 no . . C(21) H(21) 0.950 no . . C(22) H(22) 0.950 no . . C(23) H(23) 0.950 no . . C(24) H(24) 0.950 no . . C(26) H(26) 0.950 no . . C(27) H(27) 0.950 no . . C(28) H(28) 0.950 no . . C(29) H(29) 0.950 no . . C(30) H(30) 0.950 no . . C(32) H(32) 0.950 no . . C(33) H(33) 0.950 no . . C(34) H(34) 0.950 no . . C(35) H(35) 0.950 no . . C(36) H(36) 0.950 no . . C(37) H(37) 1.000 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 Br(1) Pt(1) Br(2) 86.000(18) yes . . . Br(1) Pt(1) P(1) 91.60(3) yes . . . Br(1) Pt(1) P(2) 169.66(3) yes . . . Br(2) Pt(1) P(1) 176.84(2) yes . . . Br(2) Pt(1) P(2) 85.02(3) yes . . . P(1) Pt(1) P(2) 97.55(4) yes . . . Pt(1) P(1) C(1) 117.01(17) yes . . . Pt(1) P(1) C(7) 113.60(16) yes . . . Pt(1) P(1) C(13) 113.43(17) yes . . . C(1) P(1) C(7) 102.3(2) yes . . . C(1) P(1) C(13) 100.3(2) yes . . . C(7) P(1) C(13) 108.8(2) yes . . . Pt(1) P(2) C(19) 122.80(15) yes . . . Pt(1) P(2) C(25) 106.91(14) yes . . . Pt(1) P(2) C(31) 114.86(13) yes . . . C(19) P(2) C(25) 102.74(19) yes . . . C(19) P(2) C(31) 100.8(2) yes . . . C(25) P(2) C(31) 107.4(2) yes . . . P(1) C(1) C(2) 122.7(3) yes . . . P(1) C(1) C(6) 118.3(3) yes . . . C(2) C(1) C(6) 119.0(4) yes . . . C(1) C(2) C(3) 120.2(3) yes . . . C(2) C(3) C(4) 120.4(4) yes . . . C(3) C(4) C(5) 120.3(4) yes . . . C(4) C(5) C(6) 120.0(4) yes . . . C(1) C(6) C(5) 120.0(4) yes . . . P(1) C(7) C(8) 124.7(3) yes . . . P(1) C(7) C(12) 115.8(3) yes . . . C(8) C(7) C(12) 119.3(4) yes . . . C(7) C(8) C(9) 120.0(4) yes . . . C(8) C(9) C(10) 120.4(5) yes . . . C(9) C(10) C(11) 120.5(4) yes . . . C(10) C(11) C(12) 119.0(4) yes . . . C(7) C(12) C(11) 120.8(5) yes . . . P(1) C(13) C(14) 120.9(3) yes . . . P(1) C(13) C(18) 120.3(3) yes . . . C(14) C(13) C(18) 118.6(4) yes . . . C(13) C(14) C(15) 120.2(4) yes . . . C(14) C(15) C(16) 119.9(4) yes . . . C(15) C(16) C(17) 119.9(4) yes . . . C(16) C(17) C(18) 120.6(5) yes . . . C(13) C(18) C(17) 120.7(5) yes . . . P(2) C(19) C(20) 121.8(3) yes . . . P(2) C(19) C(24) 119.3(3) yes . . . C(20) C(19) C(24) 118.8(4) yes . . . C(19) C(20) C(21) 120.6(4) yes . . . C(20) C(21) C(22) 120.7(4) yes . . . C(21) C(22) C(23) 119.8(5) yes . . . C(22) C(23) C(24) 120.0(4) yes . . . C(19) C(24) C(23) 120.1(4) yes . . . P(2) C(25) C(26) 122.6(3) yes . . . P(2) C(25) C(30) 118.4(3) yes . . . C(26) C(25) C(30) 119.0(4) yes . . . C(25) C(26) C(27) 120.1(4) yes . . . C(26) C(27) C(28) 120.6(4) yes . . . C(27) C(28) C(29) 119.9(4) yes . . . C(28) C(29) C(30) 119.8(4) yes . . . C(25) C(30) C(29) 120.5(4) yes . . . P(2) C(31) C(32) 119.4(3) yes . . . P(2) C(31) C(36) 121.7(3) yes . . . C(32) C(31) C(36) 118.9(4) yes . . . C(31) C(32) C(33) 120.5(4) yes . . . C(32) C(33) C(34) 119.8(4) yes . . . C(33) C(34) C(35) 120.1(4) yes . . . C(34) C(35) C(36) 120.3(4) yes . . . C(31) C(36) C(35) 120.3(4) yes . . . Cl(1) C(37) Cl(2) 110.3(2) yes . . . Cl(1) C(37) Cl(3) 110.1(2) yes . . . Cl(2) C(37) Cl(3) 109.9(2) yes . . . C(1) C(2) H(2) 119.9 no . . . C(3) C(2) H(2) 119.9 no . . . C(2) C(3) H(3) 119.8 no . . . C(4) C(3) H(3) 119.8 no . . . C(3) C(4) H(4) 119.8 no . . . C(5) C(4) H(4) 119.9 no . . . C(4) C(5) H(5) 120.0 no . . . C(6) C(5) H(5) 120.0 no . . . C(1) C(6) H(6) 120.0 no . . . C(5) C(6) H(6) 120.0 no . . . C(7) C(8) H(8) 120.0 no . . . C(9) C(8) H(8) 120.0 no . . . C(8) C(9) H(9) 119.8 no . . . C(10) C(9) H(9) 119.8 no . . . C(9) C(10) H(10) 119.8 no . . . C(11) C(10) H(10) 119.8 no . . . C(10) C(11) H(11) 120.5 no . . . C(12) C(11) H(11) 120.5 no . . . C(7) C(12) H(12) 119.6 no . . . C(11) C(12) H(12) 119.6 no . . . C(13) C(14) H(14) 119.9 no . . . C(15) C(14) H(14) 119.9 no . . . C(14) C(15) H(15) 120.0 no . . . C(16) C(15) H(15) 120.0 no . . . C(15) C(16) H(16) 120.1 no . . . C(17) C(16) H(16) 120.1 no . . . C(16) C(17) H(17) 119.7 no . . . C(18) C(17) H(17) 119.7 no . . . C(13) C(18) H(18) 119.6 no . . . C(17) C(18) H(18) 119.6 no . . . C(19) C(20) H(20) 119.7 no . . . C(21) C(20) H(20) 119.7 no . . . C(20) C(21) H(21) 119.6 no . . . C(22) C(21) H(21) 119.6 no . . . C(21) C(22) H(22) 120.1 no . . . C(23) C(22) H(22) 120.1 no . . . C(22) C(23) H(23) 120.0 no . . . C(24) C(23) H(23) 120.0 no . . . C(19) C(24) H(24) 120.0 no . . . C(23) C(24) H(24) 120.0 no . . . C(25) C(26) H(26) 119.9 no . . . C(27) C(26) H(26) 119.9 no . . . C(26) C(27) H(27) 119.7 no . . . C(28) C(27) H(27) 119.7 no . . . C(27) C(28) H(28) 120.1 no . . . C(29) C(28) H(28) 120.1 no . . . C(28) C(29) H(29) 120.1 no . . . C(30) C(29) H(29) 120.1 no . . . C(25) C(30) H(30) 119.7 no . . . C(29) C(30) H(30) 119.7 no . . . C(31) C(32) H(32) 119.7 no . . . C(33) C(32) H(32) 119.7 no . . . C(32) C(33) H(33) 120.1 no . . . C(34) C(33) H(33) 120.1 no . . . C(33) C(34) H(34) 120.0 no . . . C(35) C(34) H(34) 120.0 no . . . C(34) C(35) H(35) 119.8 no . . . C(36) C(35) H(35) 119.8 no . . . C(31) C(36) H(36) 119.8 no . . . C(35) C(36) H(36) 119.8 no . . . Cl(1) C(37) H(37) 108.8 no . . . Cl(2) C(37) H(37) 108.9 no . . . Cl(3) C(37) H(37) 108.8 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 Br(1) Pt(1) P(1) C(1) 6.76(16) ? . . . . Br(1) Pt(1) P(1) C(7) 125.75(16) ? . . . . Br(1) Pt(1) P(1) C(13) -109.35(14) ? . . . . Br(1) Pt(1) P(2) C(19) -141.2(2) ? . . . . Br(1) Pt(1) P(2) C(25) -23.1(2) ? . . . . Br(1) Pt(1) P(2) C(31) 95.9(2) ? . . . . Br(2) Pt(1) P(2) C(19) -170.95(17) ? . . . . Br(2) Pt(1) P(2) C(25) -52.91(16) ? . . . . Br(2) Pt(1) P(2) C(31) 66.08(17) ? . . . . P(1) Pt(1) P(2) C(19) 10.89(17) ? . . . . P(1) Pt(1) P(2) C(25) 128.93(17) ? . . . . P(1) Pt(1) P(2) C(31) -112.08(18) ? . . . . P(2) Pt(1) P(1) C(1) -168.41(16) ? . . . . P(2) Pt(1) P(1) C(7) -49.43(16) ? . . . . P(2) Pt(1) P(1) C(13) 75.47(14) ? . . . . Pt(1) P(1) C(1) C(2) 105.7(4) ? . . . . Pt(1) P(1) C(1) C(6) -76.5(4) ? . . . . Pt(1) P(1) C(7) C(8) 137.2(3) ? . . . . Pt(1) P(1) C(7) C(12) -47.9(4) ? . . . . Pt(1) P(1) C(13) C(14) -5.3(3) ? . . . . Pt(1) P(1) C(13) C(18) 169.0(3) ? . . . . C(1) P(1) C(7) C(8) -95.7(4) ? . . . . C(1) P(1) C(7) C(12) 79.2(4) ? . . . . C(7) P(1) C(1) C(2) -19.2(5) ? . . . . C(7) P(1) C(1) C(6) 158.7(4) ? . . . . C(1) P(1) C(13) C(14) -130.9(3) ? . . . . C(1) P(1) C(13) C(18) 43.4(3) ? . . . . C(13) P(1) C(1) C(2) -131.2(4) ? . . . . C(13) P(1) C(1) C(6) 46.7(4) ? . . . . C(7) P(1) C(13) C(14) 122.2(3) ? . . . . C(7) P(1) C(13) C(18) -63.5(3) ? . . . . C(13) P(1) C(7) C(8) 9.9(4) ? . . . . C(13) P(1) C(7) C(12) -175.3(3) ? . . . . Pt(1) P(2) C(19) C(20) 102.5(3) ? . . . . Pt(1) P(2) C(19) C(24) -81.2(3) ? . . . . Pt(1) P(2) C(25) C(26) 140.1(3) ? . . . . Pt(1) P(2) C(25) C(30) -40.0(4) ? . . . . Pt(1) P(2) C(31) C(32) 171.0(3) ? . . . . Pt(1) P(2) C(31) C(36) -8.5(4) ? . . . . C(19) P(2) C(25) C(26) -89.5(4) ? . . . . C(19) P(2) C(25) C(30) 90.5(4) ? . . . . C(25) P(2) C(19) C(20) -17.5(4) ? . . . . C(25) P(2) C(19) C(24) 158.8(3) ? . . . . C(19) P(2) C(31) C(32) 36.9(4) ? . . . . C(19) P(2) C(31) C(36) -142.6(4) ? . . . . C(31) P(2) C(19) C(20) -128.3(4) ? . . . . C(31) P(2) C(19) C(24) 48.0(4) ? . . . . C(25) P(2) C(31) C(32) -70.3(4) ? . . . . C(25) P(2) C(31) C(36) 110.2(4) ? . . . . C(31) P(2) C(25) C(26) 16.3(4) ? . . . . C(31) P(2) C(25) C(30) -163.7(3) ? . . . . P(1) C(1) C(2) C(3) 176.5(4) ? . . . . P(1) C(1) C(6) C(5) -177.6(4) ? . . . . C(2) C(1) C(6) C(5) 0.4(7) ? . . . . C(6) C(1) C(2) C(3) -1.4(8) ? . . . . C(1) C(2) C(3) C(4) 0.9(8) ? . . . . C(2) C(3) C(4) C(5) 0.6(8) ? . . . . C(3) C(4) C(5) C(6) -1.6(8) ? . . . . C(4) C(5) C(6) C(1) 1.1(8) ? . . . . P(1) C(7) C(8) C(9) 173.9(3) ? . . . . P(1) C(7) C(12) C(11) -173.6(4) ? . . . . C(8) C(7) C(12) C(11) 1.6(7) ? . . . . C(12) C(7) C(8) C(9) -0.8(7) ? . . . . C(7) C(8) C(9) C(10) -0.7(7) ? . . . . C(8) C(9) C(10) C(11) 1.2(8) ? . . . . C(9) C(10) C(11) C(12) -0.4(7) ? . . . . C(10) C(11) C(12) C(7) -1.0(7) ? . . . . P(1) C(13) C(14) C(15) 175.2(3) ? . . . . P(1) C(13) C(18) C(17) -175.6(3) ? . . . . C(14) C(13) C(18) C(17) -1.2(6) ? . . . . C(18) C(13) C(14) C(15) 0.8(6) ? . . . . C(13) C(14) C(15) C(16) -0.1(5) ? . . . . C(14) C(15) C(16) C(17) -0.3(5) ? . . . . C(15) C(16) C(17) C(18) -0.0(6) ? . . . . C(16) C(17) C(18) C(13) 0.8(6) ? . . . . P(2) C(19) C(20) C(21) 176.1(4) ? . . . . P(2) C(19) C(24) C(23) -176.2(3) ? . . . . C(20) C(19) C(24) C(23) 0.2(5) ? . . . . C(24) C(19) C(20) C(21) -0.2(5) ? . . . . C(19) C(20) C(21) C(22) -0.1(7) ? . . . . C(20) C(21) C(22) C(23) 0.4(7) ? . . . . C(21) C(22) C(23) C(24) -0.4(8) ? . . . . C(22) C(23) C(24) C(19) 0.1(5) ? . . . . P(2) C(25) C(26) C(27) 179.0(3) ? . . . . P(2) C(25) C(30) C(29) -178.9(3) ? . . . . C(26) C(25) C(30) C(29) 1.0(7) ? . . . . C(30) C(25) C(26) C(27) -1.0(7) ? . . . . C(25) C(26) C(27) C(28) 0.1(6) ? . . . . C(26) C(27) C(28) C(29) 0.7(7) ? . . . . C(27) C(28) C(29) C(30) -0.6(7) ? . . . . C(28) C(29) C(30) C(25) -0.3(6) ? . . . . P(2) C(31) C(32) C(33) 178.6(3) ? . . . . P(2) C(31) C(36) C(35) -178.7(3) ? . . . . C(32) C(31) C(36) C(35) 1.8(7) ? . . . . C(36) C(31) C(32) C(33) -1.9(7) ? . . . . C(31) C(32) C(33) C(34) 1.1(7) ? . . . . C(32) C(33) C(34) C(35) -0.2(5) ? . . . . C(33) C(34) C(35) C(36) 0.1(6) ? . . . . C(34) C(35) C(36) C(31) -0.9(7) ? . . . . 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 Br(1) C(37) 3.547(4) ? . 2_556 Cl(1) C(32) 3.555(4) ? . 1_556 Cl(1) C(33) 3.312(5) ? . 1_556 Cl(1) C(34) 3.438(5) ? . 1_556 Cl(2) Cl(2) 3.404(2) ? . 2_567 Cl(2) C(17) 3.517(5) ? . 2_566 Cl(3) C(26) 3.440(4) ? . 2_666 Cl(3) C(27) 3.556(5) ? . 2_666 C(2) C(27) 3.442(7) ? . 1_455 C(2) C(28) 3.518(8) ? . 1_455 C(3) C(12) 3.470(7) ? . 2_556 C(3) C(27) 3.574(7) ? . 1_455 C(3) C(28) 3.329(7) ? . 1_455 C(12) C(3) 3.470(7) ? . 2_556 C(14) C(15) 3.431(6) ? . 2_555 C(15) C(14) 3.431(6) ? . 2_555 C(15) C(37) 3.598(6) ? . 1_554 C(17) Cl(2) 3.517(5) ? . 2_566 C(26) Cl(3) 3.440(4) ? . 2_666 C(27) Cl(3) 3.556(5) ? . 2_666 C(27) C(2) 3.442(7) ? . 1_655 C(27) C(3) 3.574(7) ? . 1_655 C(28) C(2) 3.518(8) ? . 1_655 C(28) C(3) 3.329(7) ? . 1_655 C(32) Cl(1) 3.555(4) ? . 1_554 C(33) Cl(1) 3.312(5) ? . 1_554 C(34) Cl(1) 3.438(5) ? . 1_554 C(37) Br(1) 3.547(4) ? . 2_556 C(37) C(15) 3.598(6) ? . 1_556 Pt(1) H(3) 3.562 ? . 2_556 Pt(1) H(16) 3.598 ? . 2_555 Br(1) H(3) 3.448 ? . 2_556 Br(1) H(15) 3.372 ? . 2_555 Br(1) H(16) 3.416 ? . 2_555 Br(1) H(28) 3.046 ? . 2_656 Br(1) H(37) 2.627 ? . 2_556 Br(2) H(4) 3.367 ? . 1_655 Br(2) H(16) 3.189 ? . 2_555 Br(2) H(22) 3.047 ? . 1_545 Br(2) H(29) 3.110 ? . 2_656 Br(2) H(34) 3.134 ? . 2_655 Cl(1) H(5) 3.108 ? . 2_556 Cl(1) H(6) 3.349 ? . 2_556 Cl(1) H(15) 3.181 ? . 1_556 Cl(1) H(24) 3.042 ? . 1_556 Cl(1) H(32) 3.325 ? . 2_666 Cl(1) H(33) 3.574 ? . 1_556 Cl(1) H(33) 3.091 ? . 2_666 Cl(2) H(8) 3.381 ? . 2_566 Cl(2) H(17) 3.387 ? . 2_566 Cl(2) H(23) 3.214 ? . 1_556 Cl(2) H(23) 3.300 ? . 2_566 Cl(2) H(33) 3.504 ? . 2_666 Cl(3) H(8) 3.538 ? . 2_566 Cl(3) H(9) 3.228 ? . 2_566 Cl(3) H(10) 3.036 ? . . Cl(3) H(11) 3.080 ? . . Cl(3) H(26) 3.046 ? . 2_666 Cl(3) H(27) 3.259 ? . 2_666 Cl(3) H(32) 3.384 ? . 2_666 C(2) H(2) 3.565 ? . 2_556 C(2) H(12) 3.408 ? . 2_556 C(2) H(27) 3.197 ? . 1_455 C(2) H(28) 3.345 ? . 1_455 C(3) H(12) 2.619 ? . 2_556 C(3) H(28) 3.299 ? . 1_455 C(3) H(30) 3.198 ? . 2_556 C(4) H(11) 3.082 ? . 2_556 C(4) H(12) 2.970 ? . 2_556 C(4) H(29) 3.323 ? . 2_556 C(4) H(30) 3.232 ? . 2_556 C(5) H(11) 3.342 ? . 2_556 C(5) H(34) 3.275 ? . 2_555 C(5) H(35) 3.350 ? . 2_555 C(6) H(15) 3.469 ? . 2_555 C(6) H(35) 3.396 ? . 2_555 C(7) H(27) 3.347 ? . 1_455 C(8) H(27) 2.795 ? . 1_455 C(9) H(10) 3.580 ? . 2_566 C(9) H(27) 3.083 ? . 1_455 C(9) H(28) 3.550 ? . 2_666 C(10) H(28) 3.544 ? . 2_666 C(12) H(3) 3.337 ? . 2_556 C(14) H(14) 3.498 ? . 2_555 C(14) H(15) 3.184 ? . 2_555 C(15) H(6) 3.509 ? . 2_555 C(15) H(14) 3.108 ? . 2_555 C(15) H(36) 3.512 ? . 2_555 C(15) H(37) 3.047 ? . 1_554 C(16) H(36) 2.920 ? . 2_555 C(16) H(37) 3.340 ? . 1_554 C(17) H(35) 3.239 ? . 2_555 C(17) H(36) 3.220 ? . 2_555 C(18) H(26) 3.539 ? . 1_455 C(18) H(27) 3.595 ? . 1_455 C(18) H(35) 3.459 ? . 2_555 C(21) H(4) 3.574 ? . 1_665 C(21) H(29) 3.498 ? . 2_666 C(22) H(34) 3.234 ? . 2_665 C(23) H(33) 3.019 ? . 2_665 C(23) H(34) 3.443 ? . 2_665 C(24) H(33) 3.506 ? . 2_665 C(26) H(10) 3.512 ? . 2_666 C(26) H(18) 3.216 ? . 1_655 C(27) H(2) 3.406 ? . 1_655 C(27) H(10) 2.783 ? . 2_666 C(27) H(18) 3.187 ? . 1_655 C(28) H(2) 3.361 ? . 1_655 C(28) H(3) 3.007 ? . 1_655 C(28) H(9) 3.514 ? . 2_666 C(28) H(10) 2.883 ? . 2_666 C(29) H(3) 3.367 ? . 1_655 C(29) H(4) 3.099 ? . 2_556 C(29) H(21) 3.040 ? . 2_666 C(30) H(3) 3.426 ? . 2_556 C(30) H(4) 3.201 ? . 2_556 C(30) H(21) 3.497 ? . 2_666 C(32) H(17) 3.349 ? . 1_655 C(33) H(17) 2.787 ? . 1_655 C(33) H(23) 3.463 ? . 2_665 C(34) H(5) 2.918 ? . 2_555 C(34) H(17) 2.834 ? . 1_655 C(35) H(5) 3.221 ? . 2_555 C(35) H(6) 3.454 ? . 2_555 C(35) H(17) 3.419 ? . 1_655 C(35) H(35) 3.292 ? . 2_655 C(36) H(35) 3.444 ? . 2_655 C(37) H(15) 3.145 ? . 1_556 H(2) C(2) 3.565 ? . 2_556 H(2) C(27) 3.406 ? . 1_455 H(2) C(28) 3.361 ? . 1_455 H(2) H(2) 3.453 ? . 2_556 H(2) H(27) 3.038 ? . 1_455 H(2) H(28) 2.962 ? . 1_455 H(3) Pt(1) 3.562 ? . 2_556 H(3) Br(1) 3.448 ? . 2_556 H(3) C(12) 3.337 ? . 2_556 H(3) C(28) 3.007 ? . 1_455 H(3) C(29) 3.367 ? . 1_455 H(3) C(30) 3.426 ? . 2_556 H(3) H(12) 2.397 ? . 2_556 H(3) H(28) 2.865 ? . 1_455 H(3) H(29) 3.469 ? . 1_455 H(3) H(30) 2.583 ? . 2_556 H(4) Br(2) 3.367 ? . 1_455 H(4) C(21) 3.574 ? . 1_445 H(4) C(29) 3.099 ? . 2_556 H(4) C(30) 3.201 ? . 2_556 H(4) H(11) 3.047 ? . 2_556 H(4) H(12) 3.017 ? . 2_556 H(4) H(21) 2.950 ? . 1_445 H(4) H(22) 3.476 ? . 1_445 H(4) H(29) 2.449 ? . 2_556 H(4) H(30) 2.656 ? . 2_556 H(5) Cl(1) 3.108 ? . 2_556 H(5) C(34) 2.918 ? . 2_555 H(5) C(35) 3.221 ? . 2_555 H(5) H(11) 3.461 ? . 2_556 H(5) H(34) 2.515 ? . 2_555 H(5) H(35) 3.075 ? . 2_555 H(6) Cl(1) 3.349 ? . 2_556 H(6) C(15) 3.509 ? . 2_555 H(6) C(35) 3.454 ? . 2_555 H(6) H(15) 2.591 ? . 2_555 H(6) H(35) 3.146 ? . 2_555 H(6) H(37) 3.170 ? . 2_556 H(8) Cl(2) 3.381 ? . 2_566 H(8) Cl(3) 3.538 ? . 2_566 H(8) H(27) 2.806 ? . 1_455 H(9) Cl(3) 3.228 ? . 2_566 H(9) C(28) 3.514 ? . 2_666 H(9) H(10) 3.225 ? . 2_566 H(9) H(27) 3.281 ? . 1_455 H(9) H(28) 2.946 ? . 2_666 H(10) Cl(3) 3.036 ? . . H(10) C(9) 3.580 ? . 2_566 H(10) C(26) 3.512 ? . 2_666 H(10) C(27) 2.783 ? . 2_666 H(10) C(28) 2.883 ? . 2_666 H(10) H(9) 3.225 ? . 2_566 H(10) H(27) 2.778 ? . 2_666 H(10) H(28) 2.939 ? . 2_666 H(11) Cl(3) 3.080 ? . . H(11) C(4) 3.082 ? . 2_556 H(11) C(5) 3.342 ? . 2_556 H(11) H(4) 3.047 ? . 2_556 H(11) H(5) 3.461 ? . 2_556 H(11) H(21) 3.433 ? . 2_666 H(12) C(2) 3.408 ? . 2_556 H(12) C(3) 2.619 ? . 2_556 H(12) C(4) 2.970 ? . 2_556 H(12) H(3) 2.397 ? . 2_556 H(12) H(4) 3.017 ? . 2_556 H(14) C(14) 3.498 ? . 2_555 H(14) C(15) 3.108 ? . 2_555 H(14) H(15) 2.989 ? . 2_555 H(15) Br(1) 3.372 ? . 2_555 H(15) Cl(1) 3.181 ? . 1_554 H(15) C(6) 3.469 ? . 2_555 H(15) C(14) 3.184 ? . 2_555 H(15) C(37) 3.145 ? . 1_554 H(15) H(6) 2.591 ? . 2_555 H(15) H(14) 2.989 ? . 2_555 H(15) H(37) 2.490 ? . 1_554 H(16) Pt(1) 3.598 ? . 2_555 H(16) Br(1) 3.416 ? . 2_555 H(16) Br(2) 3.189 ? . 2_555 H(16) H(22) 3.455 ? . 2_565 H(16) H(23) 3.324 ? . 2_565 H(16) H(34) 3.396 ? . 1_455 H(16) H(36) 2.859 ? . 2_555 H(16) H(37) 3.056 ? . 1_554 H(17) Cl(2) 3.387 ? . 2_566 H(17) C(32) 3.349 ? . 1_455 H(17) C(33) 2.787 ? . 1_455 H(17) C(34) 2.834 ? . 1_455 H(17) C(35) 3.419 ? . 1_455 H(17) H(26) 3.272 ? . 1_455 H(17) H(33) 2.962 ? . 1_455 H(17) H(34) 3.037 ? . 1_455 H(17) H(35) 3.149 ? . 2_555 H(17) H(36) 3.357 ? . 2_555 H(18) C(26) 3.216 ? . 1_455 H(18) C(27) 3.187 ? . 1_455 H(18) H(26) 2.760 ? . 1_455 H(18) H(27) 2.700 ? . 1_455 H(18) H(35) 3.510 ? . 2_555 H(20) H(21) 3.373 ? . 2_666 H(21) C(29) 3.040 ? . 2_666 H(21) C(30) 3.497 ? . 2_666 H(21) H(4) 2.950 ? . 1_665 H(21) H(11) 3.433 ? . 2_666 H(21) H(20) 3.373 ? . 2_666 H(21) H(29) 2.787 ? . 2_666 H(21) H(30) 3.577 ? . 2_666 H(22) Br(2) 3.047 ? . 1_565 H(22) H(4) 3.476 ? . 1_665 H(22) H(16) 3.455 ? . 2_565 H(22) H(29) 3.058 ? . 2_666 H(22) H(34) 2.904 ? . 2_665 H(23) Cl(2) 3.214 ? . 1_554 H(23) Cl(2) 3.300 ? . 2_566 H(23) C(33) 3.463 ? . 2_665 H(23) H(16) 3.324 ? . 2_565 H(23) H(33) 2.700 ? . 2_665 H(23) H(34) 3.287 ? . 2_665 H(24) Cl(1) 3.042 ? . 1_554 H(24) H(33) 3.553 ? . 2_665 H(26) Cl(3) 3.046 ? . 2_666 H(26) C(18) 3.539 ? . 1_655 H(26) H(17) 3.272 ? . 1_655 H(26) H(18) 2.760 ? . 1_655 H(27) Cl(3) 3.259 ? . 2_666 H(27) C(2) 3.197 ? . 1_655 H(27) C(7) 3.347 ? . 1_655 H(27) C(8) 2.795 ? . 1_655 H(27) C(9) 3.083 ? . 1_655 H(27) C(18) 3.595 ? . 1_655 H(27) H(2) 3.038 ? . 1_655 H(27) H(8) 2.806 ? . 1_655 H(27) H(9) 3.281 ? . 1_655 H(27) H(10) 2.778 ? . 2_666 H(27) H(18) 2.700 ? . 1_655 H(28) Br(1) 3.046 ? . 2_656 H(28) C(2) 3.345 ? . 1_655 H(28) C(3) 3.299 ? . 1_655 H(28) C(9) 3.550 ? . 2_666 H(28) C(10) 3.544 ? . 2_666 H(28) H(2) 2.962 ? . 1_655 H(28) H(3) 2.865 ? . 1_655 H(28) H(9) 2.946 ? . 2_666 H(28) H(10) 2.939 ? . 2_666 H(29) Br(2) 3.110 ? . 2_656 H(29) C(4) 3.323 ? . 2_556 H(29) C(21) 3.498 ? . 2_666 H(29) H(3) 3.469 ? . 1_655 H(29) H(4) 2.449 ? . 2_556 H(29) H(21) 2.787 ? . 2_666 H(29) H(22) 3.058 ? . 2_666 H(30) C(3) 3.198 ? . 2_556 H(30) C(4) 3.232 ? . 2_556 H(30) H(3) 2.583 ? . 2_556 H(30) H(4) 2.656 ? . 2_556 H(30) H(21) 3.577 ? . 2_666 H(32) Cl(1) 3.325 ? . 2_666 H(32) Cl(3) 3.384 ? . 2_666 H(33) Cl(1) 3.574 ? . 1_554 H(33) Cl(1) 3.091 ? . 2_666 H(33) Cl(2) 3.504 ? . 2_666 H(33) C(23) 3.019 ? . 2_665 H(33) C(24) 3.506 ? . 2_665 H(33) H(17) 2.962 ? . 1_655 H(33) H(23) 2.700 ? . 2_665 H(33) H(24) 3.553 ? . 2_665 H(34) Br(2) 3.134 ? . 2_655 H(34) C(5) 3.275 ? . 2_555 H(34) C(22) 3.234 ? . 2_665 H(34) C(23) 3.443 ? . 2_665 H(34) H(5) 2.515 ? . 2_555 H(34) H(16) 3.396 ? . 1_655 H(34) H(17) 3.037 ? . 1_655 H(34) H(22) 2.904 ? . 2_665 H(34) H(23) 3.287 ? . 2_665 H(35) C(5) 3.350 ? . 2_555 H(35) C(6) 3.396 ? . 2_555 H(35) C(17) 3.239 ? . 2_555 H(35) C(18) 3.459 ? . 2_555 H(35) C(35) 3.292 ? . 2_655 H(35) C(36) 3.444 ? . 2_655 H(35) H(5) 3.075 ? . 2_555 H(35) H(6) 3.146 ? . 2_555 H(35) H(17) 3.149 ? . 2_555 H(35) H(18) 3.510 ? . 2_555 H(35) H(35) 3.229 ? . 2_655 H(35) H(36) 3.496 ? . 2_655 H(36) C(15) 3.512 ? . 2_555 H(36) C(16) 2.920 ? . 2_555 H(36) C(17) 3.220 ? . 2_555 H(36) H(16) 2.859 ? . 2_555 H(36) H(17) 3.357 ? . 2_555 H(36) H(35) 3.496 ? . 2_655 H(37) Br(1) 2.627 ? . 2_556 H(37) C(15) 3.047 ? . 1_556 H(37) C(16) 3.340 ? . 1_556 H(37) H(6) 3.170 ? . 2_556 H(37) H(15) 2.490 ? . 1_556 H(37) H(16) 3.056 ? . 1_556 #============================================================================== # 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 #============================================================================== # Attachment '9.cif' data__User-defined9 _database_code_depnum_ccdc_archive 'CCDC 766315' #TrackingRef '9.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C6 H18 I2 O6 P2 Pt ' _chemical_formula_moiety 'C6 H18 I2 O6 P2 Pt ' _chemical_formula_weight 697.05 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.0554(4) _cell_length_b 14.7571(7) _cell_length_c 12.8733(9) _cell_angle_alpha 90.0000 _cell_angle_beta 98.251(7) _cell_angle_gamma 90.0000 _cell_volume 1702.46(16) _cell_formula_units_Z 4 _cell_measurement_reflns_used 16198 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 125.1 #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 2.719 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1264.00 _exptl_absorpt_coefficient_mu 12.035 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2200 _exptl_absorpt_correction_T_max 0.5837 _exptl_absorpt_process_details CrystalClear #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 125.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku SCXmini' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 6.85 _diffrn_reflns_number 14469 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 #============================================================================== # 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 2993 _reflns_number_gt 2716 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0276 _refine_ls_wR_factor_ref 0.0472 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2993 _refine_ls_number_parameters 161 _refine_ls_goodness_of_fit_ref 1.155 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0115P)^2^+3.4563P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0020 _refine_diff_density_max 0.76 _refine_diff_density_min -0.93 _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 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) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; 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) ; #============================================================================== # 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 1.04665(2) 0.371888(15) 0.688953(17) 0.01406(6) Uani 1.00 1 d . . . I(1) I 0.92624(4) 0.46430(3) 0.83302(3) 0.02203(10) Uani 1.00 1 d . . . I(2) I 1.28422(4) 0.47926(3) 0.72307(3) 0.02753(11) Uani 1.00 1 d . . . P(1) P 0.83333(16) 0.29639(10) 0.65211(12) 0.0180(3) Uani 1.00 1 d . . . P(2) P 1.16667(17) 0.28890(11) 0.58344(12) 0.0210(3) Uani 1.00 1 d . . . O(1) O 0.8179(4) 0.2544(2) 0.5381(3) 0.0243(9) Uani 1.00 1 d . . . O(2) O 0.8005(4) 0.2192(2) 0.7302(3) 0.0255(9) Uani 1.00 1 d . . . O(3) O 0.6826(4) 0.3496(2) 0.6540(3) 0.0219(9) Uani 1.00 1 d . . . O(4) O 1.1050(4) 0.1892(2) 0.5757(3) 0.0271(10) Uani 1.00 1 d . . . O(5) O 1.1669(5) 0.3258(3) 0.4688(3) 0.0461(13) Uani 1.00 1 d . . . O(6) O 1.3405(4) 0.2779(2) 0.6118(3) 0.0289(10) Uani 1.00 1 d . . . C(1) C 0.6945(7) 0.1931(4) 0.5003(5) 0.0331(16) Uani 1.00 1 d . . . C(2) C 0.9137(7) 0.1618(4) 0.7834(5) 0.0346(16) Uani 1.00 1 d . . . C(3) C 0.6440(6) 0.4226(4) 0.5798(5) 0.0300(15) Uani 1.00 1 d . . . C(4) C 1.1578(8) 0.1231(4) 0.5053(5) 0.0460(19) Uani 1.00 1 d . . . C(5) C 1.3981(6) 0.2343(4) 0.7103(5) 0.0323(16) Uani 1.00 1 d . . . C(6) C 1.0548(7) 0.3844(4) 0.4188(4) 0.0328(16) Uani 1.00 1 d . . . H(1) H 0.7042 0.1372 0.5420 0.040 Uiso 1.00 1 c R . . H(2) H 0.6974 0.1784 0.4264 0.040 Uiso 1.00 1 c R . . H(3) H 0.5995 0.2226 0.5073 0.040 Uiso 1.00 1 c R . . H(4) H 0.9151 0.1044 0.7453 0.042 Uiso 1.00 1 c R . . H(5) H 0.8927 0.1500 0.8548 0.042 Uiso 1.00 1 c R . . H(6) H 1.0109 0.1917 0.7867 0.042 Uiso 1.00 1 c R . . H(7) H 0.7097 0.4745 0.5992 0.036 Uiso 1.00 1 c R . . H(8) H 0.5401 0.4406 0.5809 0.036 Uiso 1.00 1 c R . . H(9) H 0.6561 0.4021 0.5091 0.036 Uiso 1.00 1 c R . . H(10) H 1.1556 0.1500 0.4355 0.055 Uiso 1.00 1 c R . . H(11) H 1.0931 0.0696 0.5003 0.055 Uiso 1.00 1 c R . . H(12) H 1.2602 0.1053 0.5327 0.055 Uiso 1.00 1 c R . . H(13) H 1.3598 0.2655 0.7681 0.039 Uiso 1.00 1 c R . . H(14) H 1.5073 0.2370 0.7210 0.039 Uiso 1.00 1 c R . . H(15) H 1.3660 0.1708 0.7083 0.039 Uiso 1.00 1 c R . . H(16) H 0.9574 0.3546 0.4145 0.039 Uiso 1.00 1 c R . . H(17) H 1.0754 0.3986 0.3479 0.039 Uiso 1.00 1 c R . . H(18) H 1.0539 0.4405 0.4594 0.039 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) 0.01034(11) 0.01605(12) 0.01591(12) 0.00070(10) 0.00231(8) 0.00112(9) I(1) 0.0249(2) 0.0230(2) 0.0197(2) 0.00199(18) 0.00823(16) -0.00137(16) I(2) 0.0167(2) 0.0280(2) 0.0379(2) -0.00691(18) 0.00391(18) -0.00312(18) P(1) 0.0121(7) 0.0193(8) 0.0230(8) -0.0002(6) 0.0036(6) 0.0019(6) P(2) 0.0179(8) 0.0257(8) 0.0206(8) 0.0083(7) 0.0073(6) 0.0024(6) O(1) 0.015(2) 0.030(2) 0.027(2) -0.0044(18) 0.0008(17) -0.0069(18) O(2) 0.016(2) 0.024(2) 0.037(2) -0.0006(19) 0.0037(18) 0.0130(19) O(3) 0.011(2) 0.023(2) 0.032(2) 0.0013(17) 0.0028(17) 0.0052(18) O(4) 0.020(2) 0.023(2) 0.038(2) 0.0060(19) 0.0044(19) -0.0094(19) O(5) 0.061(3) 0.052(3) 0.029(2) 0.035(2) 0.021(2) 0.014(2) O(6) 0.020(2) 0.029(2) 0.041(2) 0.009(2) 0.0158(19) 0.008(2) C(1) 0.032(3) 0.031(3) 0.034(4) -0.013(3) -0.004(3) -0.007(3) C(2) 0.029(3) 0.033(3) 0.041(4) 0.002(3) 0.002(3) 0.016(3) C(3) 0.020(3) 0.027(3) 0.043(4) 0.012(2) 0.003(2) 0.014(3) C(4) 0.062(5) 0.036(4) 0.042(4) 0.009(4) 0.015(3) -0.015(3) C(5) 0.015(3) 0.032(3) 0.048(4) 0.003(3) 0.000(3) 0.014(3) C(6) 0.041(4) 0.037(4) 0.019(3) 0.000(3) -0.001(2) 0.006(2) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement SHELXL _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) 2.6587(4) yes . . Pt(1) I(2) 2.6571(4) yes . . Pt(1) P(1) 2.2214(14) yes . . Pt(1) P(2) 2.2248(16) yes . . P(1) O(1) 1.581(4) yes . . P(1) O(2) 1.576(4) yes . . P(1) O(3) 1.578(4) yes . . P(2) O(4) 1.571(4) yes . . P(2) O(5) 1.573(4) yes . . P(2) O(6) 1.572(4) yes . . O(1) C(1) 1.465(7) yes . . O(2) C(2) 1.426(7) yes . . O(3) C(3) 1.449(7) yes . . O(4) C(4) 1.459(8) yes . . O(5) C(6) 1.416(7) yes . . O(6) C(5) 1.451(7) yes . . C(1) H(1) 0.980 no . . C(1) H(2) 0.980 no . . C(1) H(3) 0.980 no . . C(2) H(4) 0.980 no . . C(2) H(5) 0.980 no . . C(2) H(6) 0.980 no . . C(3) H(7) 0.980 no . . C(3) H(8) 0.980 no . . C(3) H(9) 0.980 no . . C(4) H(10) 0.980 no . . C(4) H(11) 0.980 no . . C(4) H(12) 0.980 no . . C(5) H(13) 0.980 no . . C(5) H(14) 0.980 no . . C(5) H(15) 0.980 no . . C(6) H(16) 0.980 no . . C(6) H(17) 0.980 no . . C(6) H(18) 0.980 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(2) 88.979(13) yes . . . I(1) Pt(1) P(1) 88.57(4) yes . . . I(1) Pt(1) P(2) 173.42(3) yes . . . I(2) Pt(1) P(1) 173.20(3) yes . . . I(2) Pt(1) P(2) 88.53(4) yes . . . P(1) Pt(1) P(2) 94.56(5) yes . . . Pt(1) P(1) O(1) 110.69(16) yes . . . Pt(1) P(1) O(2) 117.67(15) yes . . . Pt(1) P(1) O(3) 118.36(15) yes . . . O(1) P(1) O(2) 108.0(2) yes . . . O(1) P(1) O(3) 104.4(2) yes . . . O(2) P(1) O(3) 96.2(2) yes . . . Pt(1) P(2) O(4) 110.70(17) yes . . . Pt(1) P(2) O(5) 116.6(2) yes . . . Pt(1) P(2) O(6) 118.40(17) yes . . . O(4) P(2) O(5) 108.3(2) yes . . . O(4) P(2) O(6) 104.7(2) yes . . . O(5) P(2) O(6) 96.7(2) yes . . . P(1) O(1) C(1) 120.8(3) yes . . . P(1) O(2) C(2) 123.2(3) yes . . . P(1) O(3) C(3) 119.2(3) yes . . . P(2) O(4) C(4) 121.3(4) yes . . . P(2) O(5) C(6) 122.7(4) yes . . . P(2) O(6) C(5) 118.1(3) yes . . . O(1) C(1) H(1) 109.5 no . . . O(1) C(1) H(2) 109.5 no . . . O(1) C(1) H(3) 109.5 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 . . . O(2) C(2) H(4) 109.5 no . . . O(2) C(2) H(5) 109.5 no . . . O(2) C(2) H(6) 109.5 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(3) C(3) H(7) 109.5 no . . . O(3) C(3) H(8) 109.5 no . . . O(3) C(3) H(9) 109.5 no . . . H(7) C(3) H(8) 109.5 no . . . H(7) C(3) H(9) 109.5 no . . . H(8) C(3) H(9) 109.5 no . . . O(4) C(4) H(10) 109.5 no . . . O(4) C(4) H(11) 109.5 no . . . O(4) C(4) H(12) 109.5 no . . . H(10) C(4) H(11) 109.5 no . . . H(10) C(4) H(12) 109.5 no . . . H(11) C(4) H(12) 109.5 no . . . O(6) C(5) H(13) 109.5 no . . . O(6) C(5) H(14) 109.5 no . . . O(6) C(5) H(15) 109.5 no . . . H(13) C(5) H(14) 109.5 no . . . H(13) C(5) H(15) 109.5 no . . . H(14) C(5) H(15) 109.5 no . . . O(5) C(6) H(16) 109.5 no . . . O(5) C(6) H(17) 109.5 no . . . O(5) C(6) H(18) 109.5 no . . . H(16) C(6) H(17) 109.5 no . . . H(16) C(6) H(18) 109.5 no . . . H(17) C(6) 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) P(1) O(1) 158.01(16) ? . . . . I(1) Pt(1) P(1) O(2) -77.18(18) ? . . . . I(1) Pt(1) P(1) O(3) 37.69(18) ? . . . . I(2) Pt(1) P(2) O(4) 155.31(16) ? . . . . I(2) Pt(1) P(2) O(5) -80.3(2) ? . . . . I(2) Pt(1) P(2) O(6) 34.52(19) ? . . . . P(1) Pt(1) P(2) O(4) -30.76(17) ? . . . . P(1) Pt(1) P(2) O(5) 93.6(2) ? . . . . P(1) Pt(1) P(2) O(6) -151.5(2) ? . . . . P(2) Pt(1) P(1) O(1) -27.78(17) ? . . . . P(2) Pt(1) P(1) O(2) 97.03(19) ? . . . . P(2) Pt(1) P(1) O(3) -148.11(18) ? . . . . Pt(1) P(1) O(1) C(1) 173.2(3) ? . . . . Pt(1) P(1) O(2) C(2) -35.7(4) ? . . . . Pt(1) P(1) O(3) C(3) 63.4(4) ? . . . . O(1) P(1) O(2) C(2) 90.4(4) ? . . . . O(2) P(1) O(1) C(1) 43.0(4) ? . . . . O(1) P(1) O(3) C(3) -60.1(4) ? . . . . O(3) P(1) O(1) C(1) -58.5(4) ? . . . . O(2) P(1) O(3) C(3) -170.5(3) ? . . . . O(3) P(1) O(2) C(2) -162.3(4) ? . . . . Pt(1) P(2) O(4) C(4) 175.4(3) ? . . . . Pt(1) P(2) O(5) C(6) -24.9(5) ? . . . . Pt(1) P(2) O(6) C(5) 61.8(4) ? . . . . O(4) P(2) O(5) C(6) 100.7(4) ? . . . . O(5) P(2) O(4) C(4) 46.4(4) ? . . . . O(4) P(2) O(6) C(5) -62.1(4) ? . . . . O(6) P(2) O(4) C(4) -55.9(4) ? . . . . O(5) P(2) O(6) C(5) -173.0(4) ? . . . . O(6) P(2) O(5) C(6) -151.4(4) ? . . . . 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 O(2) O(5) 3.522(6) ? . 4_455 O(3) O(6) 3.244(5) ? . 1_455 O(3) C(5) 3.255(7) ? . 1_455 O(5) O(2) 3.522(6) ? . 4_554 O(5) C(2) 3.500(8) ? . 4_554 O(6) O(3) 3.244(5) ? . 1_655 O(6) C(3) 3.550(7) ? . 1_655 C(2) O(5) 3.500(8) ? . 4_455 C(3) O(6) 3.550(7) ? . 1_455 C(5) O(3) 3.255(7) ? . 1_655 C(5) C(6) 3.345(8) ? . 4_555 C(6) C(5) 3.345(8) ? . 4_454 Pt(1) H(2) 3.250 ? . 4_555 Pt(1) H(17) 3.574 ? . 3_766 Pt(1) H(18) 3.412 ? . 3_766 I(1) H(1) 3.323 ? . 2_656 I(1) H(2) 3.326 ? . 4_555 I(1) H(10) 3.394 ? . 4_455 I(1) H(12) 3.321 ? . 4_455 I(1) H(17) 3.084 ? . 3_766 I(2) H(4) 3.266 ? . 2_756 I(2) H(8) 3.203 ? . 1_655 I(2) H(9) 3.572 ? . 3_766 I(2) H(15) 3.311 ? . 2_756 I(2) H(16) 3.580 ? . 3_766 P(1) H(14) 3.320 ? . 1_455 O(1) H(13) 3.562 ? . 4_454 O(2) H(14) 2.653 ? . 1_455 O(2) H(17) 3.218 ? . 4_455 O(3) H(14) 2.533 ? . 1_455 O(5) H(5) 2.706 ? . 4_554 O(5) H(7) 3.313 ? . 3_766 O(5) H(14) 3.435 ? . 4_454 O(6) H(3) 2.980 ? . 1_655 O(6) H(5) 3.571 ? . 4_554 O(6) H(8) 3.065 ? . 1_655 C(1) H(6) 3.451 ? . 4_454 C(1) H(13) 3.582 ? . 4_454 C(1) H(14) 3.571 ? . 1_455 C(2) H(3) 3.558 ? . 4_555 C(2) H(7) 3.415 ? . 2_646 C(2) H(9) 3.510 ? . 4_555 C(2) H(17) 3.405 ? . 4_455 C(3) H(4) 3.592 ? . 2_656 C(3) H(5) 3.488 ? . 2_656 C(3) H(5) 3.581 ? . 4_454 C(3) H(8) 3.185 ? . 3_666 C(3) H(18) 3.495 ? . 3_766 C(5) H(3) 3.399 ? . 1_655 C(5) H(16) 2.917 ? . 4_555 C(5) H(17) 2.957 ? . 4_555 C(6) H(5) 3.320 ? . 4_554 C(6) H(7) 3.013 ? . 3_766 C(6) H(13) 3.284 ? . 4_454 C(6) H(14) 3.092 ? . 4_454 C(6) H(15) 3.098 ? . 4_454 C(6) H(18) 3.248 ? . 3_766 H(1) I(1) 3.323 ? . 2_646 H(1) H(14) 3.441 ? . 1_455 H(2) Pt(1) 3.250 ? . 4_454 H(2) I(1) 3.326 ? . 4_454 H(2) H(6) 2.981 ? . 4_454 H(2) H(13) 2.803 ? . 4_454 H(3) O(6) 2.980 ? . 1_455 H(3) C(2) 3.558 ? . 4_454 H(3) C(5) 3.399 ? . 1_455 H(3) H(5) 3.137 ? . 4_454 H(3) H(6) 3.108 ? . 4_454 H(3) H(12) 3.581 ? . 1_455 H(3) H(14) 2.995 ? . 1_455 H(4) I(2) 3.266 ? . 2_746 H(4) C(3) 3.592 ? . 2_646 H(4) H(7) 3.100 ? . 2_646 H(4) H(8) 3.279 ? . 2_646 H(4) H(17) 3.518 ? . 4_455 H(5) O(5) 2.706 ? . 4_455 H(5) O(6) 3.571 ? . 4_455 H(5) C(3) 3.488 ? . 2_646 H(5) C(3) 3.581 ? . 4_555 H(5) C(6) 3.320 ? . 4_455 H(5) H(3) 3.137 ? . 4_555 H(5) H(7) 2.842 ? . 2_646 H(5) H(8) 3.234 ? . 2_646 H(5) H(8) 3.306 ? . 4_555 H(5) H(9) 2.978 ? . 4_555 H(5) H(17) 2.950 ? . 4_455 H(6) C(1) 3.451 ? . 4_555 H(6) H(2) 2.981 ? . 4_555 H(6) H(3) 3.108 ? . 4_555 H(6) H(9) 3.280 ? . 4_555 H(7) O(5) 3.313 ? . 3_766 H(7) C(2) 3.415 ? . 2_656 H(7) C(6) 3.013 ? . 3_766 H(7) H(4) 3.100 ? . 2_656 H(7) H(5) 2.842 ? . 2_656 H(7) H(8) 3.249 ? . 3_666 H(7) H(17) 2.716 ? . 3_766 H(7) H(18) 2.681 ? . 3_766 H(8) I(2) 3.203 ? . 1_455 H(8) O(6) 3.065 ? . 1_455 H(8) C(3) 3.185 ? . 3_666 H(8) H(4) 3.279 ? . 2_656 H(8) H(5) 3.234 ? . 2_656 H(8) H(5) 3.306 ? . 4_454 H(8) H(7) 3.249 ? . 3_666 H(8) H(8) 2.739 ? . 3_666 H(8) H(9) 3.050 ? . 3_666 H(8) H(14) 3.539 ? . 1_455 H(9) I(2) 3.572 ? . 3_766 H(9) C(2) 3.510 ? . 4_454 H(9) H(5) 2.978 ? . 4_454 H(9) H(6) 3.280 ? . 4_454 H(9) H(8) 3.050 ? . 3_666 H(9) H(18) 3.486 ? . 3_766 H(10) I(1) 3.394 ? . 4_554 H(10) H(13) 3.422 ? . 4_454 H(10) H(14) 3.337 ? . 4_454 H(11) H(11) 2.657 ? . 3_756 H(12) I(1) 3.321 ? . 4_554 H(12) H(3) 3.581 ? . 1_655 H(13) O(1) 3.562 ? . 4_555 H(13) C(1) 3.582 ? . 4_555 H(13) C(6) 3.284 ? . 4_555 H(13) H(2) 2.803 ? . 4_555 H(13) H(10) 3.422 ? . 4_555 H(13) H(16) 2.644 ? . 4_555 H(13) H(17) 3.186 ? . 4_555 H(14) P(1) 3.320 ? . 1_655 H(14) O(2) 2.653 ? . 1_655 H(14) O(3) 2.533 ? . 1_655 H(14) O(5) 3.435 ? . 4_555 H(14) C(1) 3.571 ? . 1_655 H(14) C(6) 3.092 ? . 4_555 H(14) H(1) 3.441 ? . 1_655 H(14) H(3) 2.995 ? . 1_655 H(14) H(8) 3.539 ? . 1_655 H(14) H(10) 3.337 ? . 4_555 H(14) H(16) 2.925 ? . 4_555 H(14) H(17) 2.601 ? . 4_555 H(15) I(2) 3.311 ? . 2_746 H(15) C(6) 3.098 ? . 4_555 H(15) H(16) 2.691 ? . 4_555 H(15) H(17) 2.626 ? . 4_555 H(16) I(2) 3.580 ? . 3_766 H(16) C(5) 2.917 ? . 4_454 H(16) H(13) 2.644 ? . 4_454 H(16) H(14) 2.925 ? . 4_454 H(16) H(15) 2.691 ? . 4_454 H(16) H(18) 3.440 ? . 3_766 H(17) Pt(1) 3.574 ? . 3_766 H(17) I(1) 3.084 ? . 3_766 H(17) O(2) 3.218 ? . 4_554 H(17) C(2) 3.405 ? . 4_554 H(17) C(5) 2.957 ? . 4_454 H(17) H(4) 3.518 ? . 4_554 H(17) H(5) 2.950 ? . 4_554 H(17) H(7) 2.716 ? . 3_766 H(17) H(13) 3.186 ? . 4_454 H(17) H(14) 2.601 ? . 4_454 H(17) H(15) 2.626 ? . 4_454 H(18) Pt(1) 3.412 ? . 3_766 H(18) C(3) 3.495 ? . 3_766 H(18) C(6) 3.248 ? . 3_766 H(18) H(7) 2.681 ? . 3_766 H(18) H(9) 3.486 ? . 3_766 H(18) H(16) 3.440 ? . 3_766 H(18) H(18) 2.328 ? . 3_766 #============================================================================== # 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 #==============================================================================