Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global #============================================================================== # 1. SUBMISSION DETAILS _journal_coden_Cambridge 222 _publ_contact_author ; Prof. Dr. M. Rashidi Department of Chemistry Faculty of Sciences Shiraz University Shiraz 71454 Iran ; _publ_contact_author_phone ? _publ_contact_author_fax ? _publ_contact_author_email rashidi@chem.susc.ac.ir _publ_requested_journal 'Dalton Trans.' _publ_requested_coeditor_name ? _publ_contact_letter ; Please consider this CIF submission for data deposition. ; #============================================================================== # 2. TITLE AND AUTHOR LIST _publ_section_title ; Organoplatinum complexes containing bis(diphenylphosphino)amine as ligand: uncommon case of N-H...I-Pt hydrogen bonding ; loop_ _publ_author_name _publ_author_address 'Hosseini, S. J.' ; Department of Chemistry Faculty of Sciences Shiraz University Shiraz 71454 Iran ; 'Mohamadikish, M.' ; Department of Chemistry Faculty of Sciences Shiraz University Shiraz 71454 Iran ; 'Kamali, K.' ; Department of Chemistry Faculty of Sciences Shiraz University Shiraz 71454 Iran ; 'Heinemann, F. W.' ; Institut f\"ur Anorganische Chemie Universit\"at Erlangen-N\"urnberg Egerlandstr. 1 D-91058 Erlangen Bundesrepublik Deutschland ; 'Rashidi, M.' ; Department of Chemistry Faculty of Sciences Shiraz University Shiraz 71454 Iran ; #============================================================================== # 3. TEXT _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_experimental ; source of material: see actual publication ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================== # 4. RESULTS data_mr0602 _database_code_depnum_ccdc_archive 'CCDC 632285' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H30 I N P2 Pt, C H2 Cl2' _chemical_formula_sum 'C28 H32 Cl2 I N P2 Pt' _chemical_formula_weight 837.38 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall -P2yn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.6200(11) _cell_length_b 14.2098(5) _cell_length_c 19.5531(14) _cell_angle_alpha 90.00 _cell_angle_beta 94.577(8) _cell_angle_gamma 90.00 _cell_volume 2941.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 289 _cell_measurement_theta_min 6.00 _cell_measurement_theta_max 20.00 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.891 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1608 _exptl_absorpt_coefficient_mu 6.129 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.337 _exptl_absorpt_correction_T_max 0.612 _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2002' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-Nonius KappaCCD' _diffrn_measurement_method ; \w-rotations with 1.70 \% and 122 sec per frame ; _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 55094 _diffrn_reflns_av_R_equivalents 0.0445 _diffrn_reflns_av_sigmaI/netI 0.0239 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.28 _diffrn_reflns_theta_max 27.10 _reflns_number_total 6474 _reflns_number_gt 5631 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Bruker-Nonius, 2002)' _computing_cell_refinement 'EVALCCD (Duisenberg, 2003)' _computing_data_reduction 'EVALCCD (Duisenberg, 2003)' _computing_structure_solution 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_structure_refinement 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_molecular_graphics 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_publication_material 'SHELXTL 6.12 (Bruker AXS, 2002)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+23.1116P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6474 _refine_ls_number_parameters 316 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0378 _refine_ls_R_factor_gt 0.0277 _refine_ls_wR_factor_ref 0.0702 _refine_ls_wR_factor_gt 0.0670 _refine_ls_goodness_of_fit_ref 1.314 _refine_ls_restrained_S_all 1.314 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.933199(19) 0.401031(14) 0.329255(10) 0.01051(6) Uani 1 1 d . . . I1 I 0.83737(3) 0.32707(2) 0.204055(17) 0.01501(8) Uani 1 1 d . . . P1 P 0.75617(13) 0.50221(9) 0.33661(7) 0.0106(3) Uani 1 1 d . . . P2 P 0.97419(13) 0.55348(10) 0.28542(7) 0.0112(3) Uani 1 1 d . . . N1 N 0.8322(4) 0.5949(3) 0.3049(2) 0.0125(9) Uani 1 1 d . . . H1 H 0.8038 0.6529 0.2997 0.015 Uiso 1 1 calc R . . C1 C 1.1073(5) 0.3346(4) 0.3210(3) 0.0196(12) Uani 1 1 d . . . H1A H 1.1343 0.3038 0.3645 0.029 Uiso 1 1 calc R . . H1B H 1.1704 0.3815 0.3102 0.029 Uiso 1 1 calc R . . H1C H 1.0987 0.2874 0.2843 0.029 Uiso 1 1 calc R . . C2 C 1.0093(5) 0.4436(4) 0.4262(3) 0.0179(12) Uani 1 1 d . . . H2A H 0.9842 0.5087 0.4346 0.027 Uiso 1 1 calc R . . H2B H 1.1017 0.4396 0.4283 0.027 Uiso 1 1 calc R . . H2C H 0.9778 0.4025 0.4613 0.027 Uiso 1 1 calc R . . C3 C 0.8757(6) 0.2783(4) 0.3773(3) 0.0169(11) Uani 1 1 d . . . H3A H 0.8754 0.2893 0.4268 0.025 Uiso 1 1 calc R . . H3B H 0.9344 0.2270 0.3691 0.025 Uiso 1 1 calc R . . H3C H 0.7905 0.2610 0.3586 0.025 Uiso 1 1 calc R . . C11 C 0.7080(5) 0.5355(4) 0.4200(3) 0.0132(11) Uani 1 1 d . . . C12 C 0.6886(5) 0.4644(4) 0.4675(3) 0.0182(12) Uani 1 1 d . . . H12 H 0.7002 0.4004 0.4554 0.022 Uiso 1 1 calc R . . C13 C 0.6527(5) 0.4869(4) 0.5320(3) 0.0196(12) Uani 1 1 d . . . H13 H 0.6390 0.4384 0.5640 0.023 Uiso 1 1 calc R . . C14 C 0.6368(5) 0.5795(5) 0.5499(3) 0.0216(13) Uani 1 1 d . . . H14 H 0.6114 0.5948 0.5940 0.026 Uiso 1 1 calc R . . C15 C 0.6578(6) 0.6503(4) 0.5040(3) 0.0236(13) Uani 1 1 d . . . H15 H 0.6484 0.7142 0.5168 0.028 Uiso 1 1 calc R . . C16 C 0.6924(6) 0.6283(4) 0.4394(3) 0.0224(13) Uani 1 1 d . . . H16 H 0.7056 0.6774 0.4078 0.027 Uiso 1 1 calc R . . C21 C 0.6094(5) 0.4877(4) 0.2835(3) 0.0146(11) Uani 1 1 d . . . C22 C 0.5407(5) 0.4064(4) 0.2907(3) 0.0176(11) Uani 1 1 d . . . H22 H 0.5685 0.3622 0.3251 0.021 Uiso 1 1 calc R . . C23 C 0.4315(5) 0.3879(4) 0.2486(3) 0.0219(13) Uani 1 1 d . . . H23 H 0.3858 0.3312 0.2536 0.026 Uiso 1 1 calc R . . C24 C 0.3908(5) 0.4535(5) 0.1995(3) 0.0217(13) Uani 1 1 d . . . H24 H 0.3172 0.4414 0.1700 0.026 Uiso 1 1 calc R . . C25 C 0.4568(6) 0.5367(5) 0.1930(3) 0.0240(13) Uani 1 1 d . . . H25 H 0.4264 0.5823 0.1602 0.029 Uiso 1 1 calc R . . C26 C 0.5668(6) 0.5540(4) 0.2341(3) 0.0184(12) Uani 1 1 d . . . H26 H 0.6129 0.6104 0.2288 0.022 Uiso 1 1 calc R . . C31 C 0.9922(5) 0.5750(4) 0.1955(3) 0.0129(11) Uani 1 1 d . . . C32 C 0.9448(6) 0.6565(4) 0.1633(3) 0.0189(12) Uani 1 1 d . . . H32 H 0.8982 0.7003 0.1880 0.023 Uiso 1 1 calc R . . C33 C 0.9657(6) 0.6740(4) 0.0951(3) 0.0208(12) Uani 1 1 d . . . H33 H 0.9319 0.7290 0.0729 0.025 Uiso 1 1 calc R . . C34 C 1.0357(6) 0.6109(4) 0.0596(3) 0.0210(12) Uani 1 1 d . . . H34 H 1.0520 0.6237 0.0134 0.025 Uiso 1 1 calc R . . C35 C 1.0820(6) 0.5294(4) 0.0909(3) 0.0213(12) Uani 1 1 d . . . H35 H 1.1292 0.4862 0.0661 0.026 Uiso 1 1 calc R . . C36 C 1.0596(5) 0.5106(4) 0.1587(3) 0.0165(11) Uani 1 1 d . . . H36 H 1.0901 0.4540 0.1799 0.020 Uiso 1 1 calc R . . C41 C 1.0911(5) 0.6323(4) 0.3274(3) 0.0161(11) Uani 1 1 d . . . C42 C 1.2116(5) 0.6382(4) 0.3036(3) 0.0183(12) Uani 1 1 d . . . H42 H 1.2310 0.6024 0.2648 0.022 Uiso 1 1 calc R . . C43 C 1.3034(6) 0.6961(4) 0.3363(3) 0.0218(13) Uani 1 1 d . . . H43 H 1.3852 0.6992 0.3201 0.026 Uiso 1 1 calc R . . C44 C 1.2749(6) 0.7495(4) 0.3929(3) 0.0222(13) Uani 1 1 d . . . H44 H 1.3371 0.7897 0.4149 0.027 Uiso 1 1 calc R . . C45 C 1.1566(6) 0.7438(4) 0.4169(3) 0.0227(13) Uani 1 1 d . . . H45 H 1.1374 0.7800 0.4556 0.027 Uiso 1 1 calc R . . C46 C 1.0651(6) 0.6853(4) 0.3846(3) 0.0193(12) Uani 1 1 d . . . H46 H 0.9840 0.6815 0.4017 0.023 Uiso 1 1 calc R . . C100 C 0.8955(6) 0.9346(4) 0.4359(3) 0.0245(13) Uani 1 1 d . . . H10A H 0.8747 0.9073 0.3898 0.029 Uiso 1 1 calc R . . H10B H 0.9859 0.9525 0.4395 0.029 Uiso 1 1 calc R . . Cl11 Cl 0.80228(17) 1.03641(12) 0.44544(9) 0.0340(4) Uani 1 1 d . . . Cl12 Cl 0.86969(17) 0.84937(12) 0.49877(9) 0.0344(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01124(10) 0.01056(10) 0.00951(9) -0.00160(8) -0.00050(6) 0.00101(8) I1 0.01804(18) 0.01377(17) 0.01274(16) -0.00285(13) -0.00174(13) -0.00077(14) P1 0.0108(6) 0.0110(6) 0.0102(6) -0.0001(5) 0.0016(5) 0.0000(5) P2 0.0114(6) 0.0118(6) 0.0106(6) -0.0016(5) 0.0018(5) -0.0008(5) N1 0.013(2) 0.008(2) 0.017(2) -0.0002(18) 0.0030(17) 0.0011(18) C1 0.016(3) 0.022(3) 0.021(3) -0.006(2) -0.001(2) 0.008(2) C2 0.017(3) 0.021(3) 0.015(3) -0.004(2) -0.003(2) -0.001(2) C3 0.022(3) 0.012(3) 0.016(3) 0.003(2) 0.000(2) 0.001(2) C11 0.009(2) 0.018(3) 0.013(2) -0.001(2) 0.0022(19) 0.000(2) C12 0.018(3) 0.020(3) 0.017(3) 0.001(2) 0.002(2) -0.001(2) C13 0.019(3) 0.027(3) 0.013(3) 0.008(2) 0.001(2) -0.003(2) C14 0.014(3) 0.036(4) 0.015(3) -0.004(2) 0.002(2) -0.002(2) C15 0.031(3) 0.016(3) 0.025(3) -0.008(2) 0.009(3) 0.004(3) C16 0.028(3) 0.017(3) 0.023(3) 0.004(2) 0.009(3) 0.004(2) C21 0.011(3) 0.018(3) 0.015(3) -0.007(2) 0.002(2) 0.000(2) C22 0.017(3) 0.017(3) 0.020(3) 0.003(2) 0.002(2) 0.003(2) C23 0.016(3) 0.022(3) 0.028(3) -0.008(3) 0.003(2) -0.006(2) C24 0.010(3) 0.032(3) 0.023(3) -0.014(3) 0.000(2) 0.003(2) C25 0.023(3) 0.028(3) 0.020(3) 0.003(3) -0.006(2) 0.003(3) C26 0.023(3) 0.013(3) 0.019(3) 0.002(2) -0.002(2) -0.001(2) C31 0.012(3) 0.016(3) 0.010(2) -0.001(2) -0.0007(19) -0.004(2) C32 0.020(3) 0.019(3) 0.018(3) -0.001(2) 0.002(2) 0.000(2) C33 0.026(3) 0.018(3) 0.019(3) 0.007(2) 0.003(2) -0.001(2) C34 0.023(3) 0.027(3) 0.014(3) -0.002(2) 0.004(2) -0.008(3) C35 0.022(3) 0.026(3) 0.017(3) -0.005(2) 0.005(2) 0.000(3) C36 0.015(3) 0.017(3) 0.017(3) -0.002(2) 0.003(2) -0.001(2) C41 0.018(3) 0.016(3) 0.014(3) 0.003(2) -0.001(2) 0.000(2) C42 0.019(3) 0.023(3) 0.013(3) 0.005(2) -0.001(2) 0.002(2) C43 0.018(3) 0.028(3) 0.018(3) 0.009(2) -0.003(2) -0.005(2) C44 0.026(3) 0.013(3) 0.025(3) 0.003(2) -0.011(3) -0.007(2) C45 0.032(4) 0.017(3) 0.019(3) -0.004(2) -0.003(2) -0.003(3) C46 0.020(3) 0.017(3) 0.020(3) -0.002(2) -0.001(2) -0.002(2) C100 0.026(3) 0.025(3) 0.022(3) -0.004(3) 0.002(3) -0.004(3) Cl11 0.0358(9) 0.0274(8) 0.0390(9) 0.0027(7) 0.0047(7) 0.0057(7) Cl12 0.0385(10) 0.0294(9) 0.0357(9) 0.0082(7) 0.0056(7) 0.0019(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C2 2.091(5) . ? Pt1 C1 2.094(5) . ? Pt1 C3 2.095(5) . ? Pt1 P1 2.3802(14) . ? Pt1 P2 2.3825(14) . ? Pt1 I1 2.7813(4) . ? P1 N1 1.689(5) . ? P1 C11 1.811(5) . ? P1 C21 1.814(6) . ? P1 P2 2.6951(19) . ? P2 N1 1.690(4) . ? P2 C31 1.810(5) . ? P2 C41 1.819(6) . ? N1 H1 0.8800 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C11 C16 1.386(8) . ? C11 C12 1.397(8) . ? C12 C13 1.384(8) . ? C12 H12 0.9500 . ? C13 C14 1.375(9) . ? C13 H13 0.9500 . ? C14 C15 1.377(9) . ? C14 H14 0.9500 . ? C15 C16 1.379(8) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C21 C22 1.379(8) . ? C21 C26 1.398(8) . ? C22 C23 1.392(8) . ? C22 H22 0.9500 . ? C23 C24 1.382(9) . ? C23 H23 0.9500 . ? C24 C25 1.386(9) . ? C24 H24 0.9500 . ? C25 C26 1.386(8) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C31 C32 1.393(8) . ? C31 C36 1.396(8) . ? C32 C33 1.391(8) . ? C32 H32 0.9500 . ? C33 C34 1.387(9) . ? C33 H33 0.9500 . ? C34 C35 1.381(9) . ? C34 H34 0.9500 . ? C35 C36 1.391(8) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C41 C46 1.394(8) . ? C41 C42 1.399(8) . ? C42 C43 1.390(8) . ? C42 H42 0.9500 . ? C43 C44 1.394(9) . ? C43 H43 0.9500 . ? C44 C45 1.378(9) . ? C44 H44 0.9500 . ? C45 C46 1.391(8) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C100 Cl12 1.763(7) . ? C100 Cl11 1.771(7) . ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Pt1 C1 85.5(2) . . ? C2 Pt1 C3 86.6(2) . . ? C1 Pt1 C3 87.1(2) . . ? C2 Pt1 P1 91.17(16) . . ? C1 Pt1 P1 169.64(18) . . ? C3 Pt1 P1 102.48(16) . . ? C2 Pt1 P2 89.68(17) . . ? C1 Pt1 P2 101.21(18) . . ? C3 Pt1 P2 170.56(16) . . ? P1 Pt1 P2 68.93(5) . . ? C2 Pt1 I1 174.61(17) . . ? C1 Pt1 I1 91.43(16) . . ? C3 Pt1 I1 88.90(15) . . ? P1 Pt1 I1 92.65(3) . . ? P2 Pt1 I1 95.25(3) . . ? N1 P1 C11 107.7(2) . . ? N1 P1 C21 107.0(2) . . ? C11 P1 C21 104.7(2) . . ? N1 P1 Pt1 92.63(16) . . ? C11 P1 Pt1 119.56(18) . . ? C21 P1 Pt1 122.88(18) . . ? C11 P1 P2 125.23(18) . . ? C21 P1 P2 122.82(18) . . ? Pt1 P1 P2 55.58(4) . . ? N1 P2 C31 109.0(2) . . ? N1 P2 C41 105.8(2) . . ? C31 P2 C41 102.3(2) . . ? N1 P2 Pt1 92.51(16) . . ? C31 P2 Pt1 122.67(18) . . ? C41 P2 Pt1 122.36(18) . . ? C31 P2 P1 124.55(18) . . ? C41 P2 P1 125.06(19) . . ? Pt1 P2 P1 55.50(4) . . ? P1 N1 P2 105.8(3) . . ? P1 N1 H1 127.1 . . ? P2 N1 H1 127.1 . . ? Pt1 C1 H1A 109.5 . . ? Pt1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Pt1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Pt1 C2 H2A 109.5 . . ? Pt1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Pt1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Pt1 C3 H3A 109.5 . . ? Pt1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Pt1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C16 C11 C12 118.6(5) . . ? C16 C11 P1 122.9(4) . . ? C12 C11 P1 118.5(4) . . ? C13 C12 C11 120.3(6) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C14 C13 C12 120.0(5) . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C13 C14 C15 120.2(5) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C14 C15 C16 120.0(6) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C15 C16 C11 120.8(5) . . ? C15 C16 H16 119.6 . . ? C11 C16 H16 119.6 . . ? C22 C21 C26 119.3(5) . . ? C22 C21 P1 118.3(4) . . ? C26 C21 P1 122.3(4) . . ? C21 C22 C23 121.4(5) . . ? C21 C22 H22 119.3 . . ? C23 C22 H22 119.3 . . ? C24 C23 C22 118.9(6) . . ? C24 C23 H23 120.6 . . ? C22 C23 H23 120.6 . . ? C23 C24 C25 120.5(5) . . ? C23 C24 H24 119.8 . . ? C25 C24 H24 119.8 . . ? C26 C25 C24 120.4(6) . . ? C26 C25 H25 119.8 . . ? C24 C25 H25 119.8 . . ? C25 C26 C21 119.5(5) . . ? C25 C26 H26 120.2 . . ? C21 C26 H26 120.2 . . ? C32 C31 C36 119.5(5) . . ? C32 C31 P2 121.1(4) . . ? C36 C31 P2 119.3(4) . . ? C33 C32 C31 120.1(5) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C34 C33 C32 119.9(6) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C35 C34 C33 120.4(5) . . ? C35 C34 H34 119.8 . . ? C33 C34 H34 119.8 . . ? C34 C35 C36 120.1(5) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C35 C36 C31 120.0(5) . . ? C35 C36 H36 120.0 . . ? C31 C36 H36 120.0 . . ? C46 C41 C42 118.6(5) . . ? C46 C41 P2 121.5(4) . . ? C42 C41 P2 119.8(4) . . ? C43 C42 C41 120.6(6) . . ? C43 C42 H42 119.7 . . ? C41 C42 H42 119.7 . . ? C42 C43 C44 119.8(6) . . ? C42 C43 H43 120.1 . . ? C44 C43 H43 120.1 . . ? C45 C44 C43 120.0(5) . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C44 C45 C46 120.3(6) . . ? C44 C45 H45 119.9 . . ? C46 C45 H45 119.9 . . ? C45 C46 C41 120.7(6) . . ? C45 C46 H46 119.7 . . ? C41 C46 H46 119.7 . . ? Cl12 C100 Cl11 111.6(3) . . ? Cl12 C100 H10A 109.3 . . ? Cl11 C100 H10A 109.3 . . ? Cl12 C100 H10B 109.3 . . ? Cl11 C100 H10B 109.3 . . ? H10A C100 H10B 108.0 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1 I1 0.88 2.89 3.756(5) 167.4 2_655 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.177 _refine_diff_density_min -0.976 _refine_diff_density_rms 0.160 #===END OF ALL DATA