# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Snelders, Dennis' 'Siegler, Maxime' 'Spek, Anthony' 'van Koten, G' 'Klein Gebbink, Bert' _publ_contact_author_name 'Klein Gebbink, Bert' _publ_contact_author_email r.j.m.kleingebbink@uu.nl _publ_section_title ; Coulombic Inter-Ligand Repulsion Effects on the Pt(II) Coordination Chemistry of Oligocationic, Ammonium-Functionalized Triarylphosphines ; # Attachment '- cif_data.cif' #============================================================================== data_trans-10a _database_code_depnum_ccdc_archive 'CCDC 791148' #TrackingRef '- cif_data.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C84 H150 I2 N12 P2 Pt, 12(I)' _chemical_formula_sum 'C84 H150 I14 N12 P2 Pt' _chemical_formula_weight 3361.79 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' I I -0.4742 1.8119 '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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.5266(2) _cell_length_b 16.8586(1) _cell_length_c 17.1335(2) _cell_angle_alpha 101.202(1) _cell_angle_beta 103.197(1) _cell_angle_gamma 113.487(1) _cell_volume 3550.37(8) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 31244 _cell_measurement_theta_min 1.56 _cell_measurement_theta_max 27.50 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.572 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1588 _exptl_absorpt_coefficient_mu 4.088 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.20 _exptl_absorpt_correction_T_max 0.61 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52744 _diffrn_reflns_av_R_equivalents 0.0298 _diffrn_reflns_av_sigmaI/netI 0.0298 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 27.50 _reflns_number_total 16172 _reflns_number_gt 13846 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_cell_refinement 'PEAKREF (Schreurs, 2005)' _computing_data_reduction 'EVALCCD (Duisenberg et al., 2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.0675P)^2^+6.2885P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16172 _refine_ls_number_parameters 558 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0466 _refine_ls_R_factor_gt 0.0394 _refine_ls_wR_factor_ref 0.1172 _refine_ls_wR_factor_gt 0.1132 _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_restrained_S_all 1.104 _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 0.5000 0.0000 0.0000 0.01599(6) Uani 1 2 d S . . I1 I 0.58345(2) 0.128913(18) -0.064050(17) 0.02290(7) Uani 1 1 d . . . P1 P 0.56641(8) 0.10598(7) 0.13316(6) 0.01637(19) Uani 1 1 d . . . N11 N 0.7397(3) -0.1460(3) 0.2512(3) 0.0301(8) Uani 1 1 d . . . N12 N 0.7236(4) 0.1690(3) 0.5082(3) 0.0372(10) Uani 1 1 d . . . C11 C 0.6444(3) 0.0833(3) 0.2180(3) 0.0204(8) Uani 1 1 d . . . C12 C 0.6826(3) 0.0203(3) 0.1994(3) 0.0215(8) Uani 1 1 d . . . H12 H 0.6596 -0.0176 0.1427 0.026 Uiso 1 1 calc R . . C13 C 0.7549(4) 0.0128(3) 0.2642(3) 0.0265(9) Uani 1 1 d . . . C14 C 0.7883(3) 0.0684(3) 0.3460(3) 0.0271(9) Uani 1 1 d . . . H14 H 0.8377 0.0636 0.3895 0.032 Uiso 1 1 calc R . . C15 C 0.7511(3) 0.1319(3) 0.3666(3) 0.0261(9) Uani 1 1 d . . . C16 C 0.6802(3) 0.1386(3) 0.3019(3) 0.0236(9) Uani 1 1 d . . . H16 H 0.6552 0.1820 0.3150 0.028 Uiso 1 1 calc R . . C17 C 0.7998(4) -0.0522(3) 0.2430(3) 0.0308(10) Uani 1 1 d . . . H17A H 0.8749 -0.0241 0.2808 0.037 Uiso 1 1 calc R . . H17B H 0.7999 -0.0602 0.1843 0.037 Uiso 1 1 calc R . . C18 C 0.7416(5) -0.1392(4) 0.3402(3) 0.0436(13) Uani 1 1 d . . . H18A H 0.7019 -0.1068 0.3552 0.065 Uiso 1 1 calc R . . H18B H 0.8157 -0.1057 0.3789 0.065 Uiso 1 1 calc R . . H18C H 0.7085 -0.2006 0.3446 0.065 Uiso 1 1 calc R . . C19 C 0.7951(5) -0.2012(4) 0.2273(4) 0.0433(13) Uani 1 1 d . . . H19A H 0.8698 -0.1698 0.2646 0.065 Uiso 1 1 calc R . . H19B H 0.7920 -0.2080 0.1685 0.065 Uiso 1 1 calc R . . H19C H 0.7593 -0.2616 0.2333 0.065 Uiso 1 1 calc R . . C110 C 0.6264(4) -0.1931(4) 0.1926(3) 0.0367(11) Uani 1 1 d . . . H10A H 0.5897 -0.2539 0.1975 0.055 Uiso 1 1 calc R . . H10B H 0.6251 -0.1989 0.1343 0.055 Uiso 1 1 calc R . . H10C H 0.5903 -0.1573 0.2077 0.055 Uiso 1 1 calc R . . C111 C 0.7934(4) 0.1966(3) 0.4551(3) 0.0320(10) Uani 1 1 d . . . H11A H 0.8038 0.2574 0.4517 0.038 Uiso 1 1 calc R . . H11B H 0.8643 0.2029 0.4845 0.038 Uiso 1 1 calc R . . C112 C 0.6170(5) 0.1635(5) 0.4713(4) 0.0480(14) Uani 1 1 d . . . H12A H 0.6263 0.2205 0.4599 0.072 Uiso 1 1 calc R . . H12B H 0.5783 0.1539 0.5114 0.072 Uiso 1 1 calc R . . H12C H 0.5763 0.1123 0.4183 0.072 Uiso 1 1 calc R . . C113 C 0.7780(6) 0.2403(5) 0.5932(4) 0.064(2) Uani 1 1 d . . . H13A H 0.8448 0.2405 0.6216 0.096 Uiso 1 1 calc R . . H13B H 0.7313 0.2271 0.6272 0.096 Uiso 1 1 calc R . . H13C H 0.7936 0.3003 0.5865 0.096 Uiso 1 1 calc R . . C114 C 0.7083(8) 0.0789(5) 0.5169(5) 0.069(2) Uani 1 1 d . . . H14A H 0.7777 0.0829 0.5445 0.103 Uiso 1 1 calc R . . H14B H 0.6743 0.0327 0.4608 0.103 Uiso 1 1 calc R . . H14C H 0.6627 0.0616 0.5513 0.103 Uiso 1 1 calc R . . N21 N 0.1049(3) -0.0822(3) 0.1158(3) 0.0427(12) Uani 1 1 d . . . N22 N 0.4280(3) 0.3593(3) 0.3220(3) 0.0301(9) Uani 1 1 d . . . C21 C 0.4608(3) 0.1194(3) 0.1659(3) 0.0181(8) Uani 1 1 d . . . C22 C 0.3539(3) 0.0587(3) 0.1194(3) 0.0213(8) Uani 1 1 d . . . H22 H 0.3363 0.0117 0.0694 0.026 Uiso 1 1 calc R . . C23 C 0.2722(3) 0.0661(3) 0.1452(3) 0.0254(9) Uani 1 1 d . . . C24 C 0.2990(4) 0.1355(3) 0.2184(3) 0.0277(10) Uani 1 1 d . . . H24 H 0.2442 0.1393 0.2378 0.033 Uiso 1 1 calc R . . C25 C 0.4041(4) 0.1989(3) 0.2632(3) 0.0229(9) Uani 1 1 d . . . C26 C 0.4847(3) 0.1915(3) 0.2364(3) 0.0196(8) Uani 1 1 d . . . H26 H 0.5569 0.2359 0.2662 0.024 Uiso 1 1 calc R . . C27 C 0.1569(4) 0.0041(3) 0.0923(4) 0.0346(11) Uani 1 1 d . . . H27A H 0.1515 -0.0142 0.0322 0.041 Uiso 1 1 calc R . . H27B H 0.1162 0.0388 0.0975 0.041 Uiso 1 1 calc R . . C28 C 0.1151(5) -0.0597(4) 0.2066(5) 0.0525(16) Uani 1 1 d . . . H28A H 0.0866 -0.0169 0.2197 0.079 Uiso 1 1 calc R . . H28B H 0.1905 -0.0317 0.2417 0.079 Uiso 1 1 calc R . . H28C H 0.0750 -0.1156 0.2185 0.079 Uiso 1 1 calc R . . C29 C -0.0117(4) -0.1305(4) 0.0633(5) 0.062(2) Uani 1 1 d . . . H29A H -0.0196 -0.1463 0.0031 0.092 Uiso 1 1 calc R . . H29B H -0.0437 -0.0903 0.0756 0.092 Uiso 1 1 calc R . . H29C H -0.0477 -0.1862 0.0768 0.092 Uiso 1 1 calc R . . C210 C 0.1527(5) -0.1452(4) 0.0950(5) 0.0573(19) Uani 1 1 d . . . H10D H 0.1435 -0.1608 0.0347 0.086 Uiso 1 1 calc R . . H10E H 0.1166 -0.2010 0.1085 0.086 Uiso 1 1 calc R . . H10F H 0.2289 -0.1146 0.1285 0.086 Uiso 1 1 calc R . . C211 C 0.4341(4) 0.2764(3) 0.3408(3) 0.0277(10) Uani 1 1 d . . . H11C H 0.5077 0.2957 0.3773 0.033 Uiso 1 1 calc R . . H11D H 0.3860 0.2540 0.3730 0.033 Uiso 1 1 calc R . . C212 C 0.4930(4) 0.3927(3) 0.2678(3) 0.0341(11) Uani 1 1 d . . . H12D H 0.4617 0.3465 0.2119 0.051 Uiso 1 1 calc R . . H12E H 0.5663 0.4040 0.2944 0.051 Uiso 1 1 calc R . . H12F H 0.4936 0.4495 0.2618 0.051 Uiso 1 1 calc R . . C213 C 0.4726(6) 0.4329(4) 0.4058(4) 0.0482(15) Uani 1 1 d . . . H13D H 0.4729 0.4885 0.3964 0.072 Uiso 1 1 calc R . . H13E H 0.5457 0.4455 0.4352 0.072 Uiso 1 1 calc R . . H13F H 0.4283 0.4126 0.4403 0.072 Uiso 1 1 calc R . . C214 C 0.3152(4) 0.3368(4) 0.2786(4) 0.0427(13) Uani 1 1 d . . . H14D H 0.2719 0.3128 0.3128 0.064 Uiso 1 1 calc R . . H14E H 0.2874 0.2907 0.2230 0.064 Uiso 1 1 calc R . . H14F H 0.3120 0.3920 0.2715 0.064 Uiso 1 1 calc R . . N31 N 1.0229(3) 0.4027(3) 0.3112(3) 0.0361(10) Uani 1 1 d . . . N32 N 0.6652(3) 0.4546(3) 0.0378(3) 0.0324(9) Uani 1 1 d . . . C31 C 0.6631(3) 0.2234(3) 0.1494(3) 0.0191(8) Uani 1 1 d . . . C32 C 0.7722(3) 0.2473(3) 0.1757(3) 0.0218(8) Uani 1 1 d . . . H32 H 0.7941 0.2029 0.1853 0.026 Uiso 1 1 calc R . . C33 C 0.8484(3) 0.3350(3) 0.1879(3) 0.0261(9) Uani 1 1 d . . . C34 C 0.8156(4) 0.3991(3) 0.1716(3) 0.0308(10) Uani 1 1 d . . . H34 H 0.8677 0.4592 0.1801 0.037 Uiso 1 1 calc R . . C35 C 0.7075(3) 0.3766(3) 0.1429(3) 0.0250(9) Uani 1 1 d . . . C36 C 0.6315(3) 0.2881(3) 0.1321(3) 0.0214(8) Uani 1 1 d . . . H36 H 0.5577 0.2719 0.1129 0.026 Uiso 1 1 calc R . . C37 C 0.9653(4) 0.3595(3) 0.2158(3) 0.0328(11) Uani 1 1 d . . . H37A H 1.0011 0.4025 0.1876 0.039 Uiso 1 1 calc R . . H37B H 0.9723 0.3035 0.1966 0.039 Uiso 1 1 calc R . . C38 C 1.0223(5) 0.4916(4) 0.3431(4) 0.0456(14) Uani 1 1 d . . . H38A H 0.9488 0.4806 0.3355 0.068 Uiso 1 1 calc R . . H38B H 1.0522 0.5317 0.3113 0.068 Uiso 1 1 calc R . . H38C H 1.0655 0.5206 0.4033 0.068 Uiso 1 1 calc R . . C39 C 1.1362(4) 0.4197(5) 0.3267(5) 0.0567(17) Uani 1 1 d . . . H39A H 1.1772 0.4496 0.3873 0.085 Uiso 1 1 calc R . . H39B H 1.1680 0.4590 0.2950 0.085 Uiso 1 1 calc R . . H39C H 1.1373 0.3614 0.3080 0.085 Uiso 1 1 calc R . . C310 C 0.9764(4) 0.3407(4) 0.3581(4) 0.0437(13) Uani 1 1 d . . . H10G H 0.9037 0.3313 0.3516 0.066 Uiso 1 1 calc R . . H10H H 1.0202 0.3679 0.4182 0.066 Uiso 1 1 calc R . . H10I H 0.9747 0.2819 0.3354 0.066 Uiso 1 1 calc R . . C311 C 0.6779(4) 0.4488(3) 0.1267(3) 0.0307(10) Uani 1 1 d . . . H11E H 0.7334 0.5086 0.1677 0.037 Uiso 1 1 calc R . . H11F H 0.6099 0.4367 0.1369 0.037 Uiso 1 1 calc R . . C312 C 0.6543(5) 0.5401(4) 0.0369(4) 0.0467(15) Uani 1 1 d . . . H12G H 0.6404 0.5437 -0.0207 0.070 Uiso 1 1 calc R . . H12H H 0.7206 0.5938 0.0749 0.070 Uiso 1 1 calc R . . H12I H 0.5949 0.5381 0.0558 0.070 Uiso 1 1 calc R . . C313 C 0.7592(4) 0.4606(4) 0.0119(4) 0.0444(13) Uani 1 1 d . . . H13G H 0.7476 0.4653 -0.0454 0.067 Uiso 1 1 calc R . . H13H H 0.7674 0.4057 0.0126 0.067 Uiso 1 1 calc R . . H13I H 0.8240 0.5146 0.0514 0.067 Uiso 1 1 calc R . . C314 C 0.5666(4) 0.3721(4) -0.0258(4) 0.0402(12) Uani 1 1 d . . . H14G H 0.5772 0.3178 -0.0300 0.060 Uiso 1 1 calc R . . H14H H 0.5534 0.3813 -0.0813 0.060 Uiso 1 1 calc R . . H14I H 0.5051 0.3638 -0.0075 0.060 Uiso 1 1 calc R . . I2 I 0.30693(2) 0.24420(2) 0.02764(2) 0.03401(8) Uani 1 1 d . . . I3 I 0.76032(3) 0.41375(2) 0.42061(3) 0.04546(10) Uani 1 1 d . . . I4 I 0.96360(3) 0.67755(3) 0.21470(3) 0.05103(11) Uani 1 1 d . . . I5 I -0.01201(3) 0.12881(3) 0.17301(3) 0.05545(12) Uani 1 1 d . . . I6A I 0.53854(8) 0.10366(6) 0.67686(5) 0.0606(4) Uani 0.5336(18) 1 d P A 1 I6B I 0.41080(9) -0.05928(7) 0.30562(6) 0.0572(4) Uani 0.4664(18) 1 d P A 2 I7 I 0.93435(9) 0.02276(9) 0.57696(6) 0.0803(4) Uani 0.50 1 d P . . I8A I 0.4213(4) 0.6460(3) 0.3873(2) 0.0869(15) Uani 0.1636(16) 1 d P B 1 I8B I 0.38035(12) 0.59664(11) 0.27314(13) 0.0728(6) Uani 0.3364(16) 1 d P B 2 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 0.01497(10) 0.01765(11) 0.01649(11) 0.00445(8) 0.00506(8) 0.00925(8) I1 0.02517(14) 0.02289(14) 0.02327(14) 0.00914(11) 0.00965(11) 0.01205(11) P1 0.0139(4) 0.0169(5) 0.0177(5) 0.0040(4) 0.0046(4) 0.0076(4) N11 0.036(2) 0.035(2) 0.028(2) 0.0119(17) 0.0098(17) 0.0248(19) N12 0.044(2) 0.038(2) 0.020(2) 0.0033(17) 0.0034(18) 0.016(2) C11 0.0168(18) 0.022(2) 0.021(2) 0.0079(16) 0.0056(16) 0.0079(16) C12 0.0200(19) 0.024(2) 0.022(2) 0.0076(17) 0.0063(16) 0.0115(17) C13 0.022(2) 0.031(2) 0.029(2) 0.0122(19) 0.0079(18) 0.0135(18) C14 0.020(2) 0.032(2) 0.026(2) 0.0110(19) 0.0023(17) 0.0111(18) C15 0.021(2) 0.026(2) 0.024(2) 0.0059(18) 0.0021(17) 0.0085(17) C16 0.026(2) 0.023(2) 0.023(2) 0.0078(17) 0.0068(17) 0.0118(17) C17 0.029(2) 0.041(3) 0.031(2) 0.013(2) 0.009(2) 0.024(2) C18 0.069(4) 0.045(3) 0.030(3) 0.018(2) 0.016(3) 0.037(3) C19 0.052(3) 0.052(3) 0.039(3) 0.011(3) 0.011(3) 0.040(3) C110 0.032(3) 0.037(3) 0.039(3) 0.012(2) 0.006(2) 0.017(2) C111 0.030(2) 0.032(2) 0.025(2) 0.0058(19) 0.0012(19) 0.012(2) C112 0.038(3) 0.060(4) 0.039(3) 0.013(3) 0.010(3) 0.018(3) C113 0.049(4) 0.076(5) 0.023(3) -0.011(3) 0.003(3) 0.005(3) C114 0.122(7) 0.058(4) 0.058(4) 0.039(4) 0.047(5) 0.053(5) N21 0.022(2) 0.0186(19) 0.074(3) -0.002(2) 0.021(2) 0.0022(16) N22 0.034(2) 0.0229(19) 0.034(2) 0.0044(16) 0.0161(18) 0.0141(17) C21 0.0188(19) 0.0158(18) 0.0182(19) 0.0042(15) 0.0065(16) 0.0071(15) C22 0.0173(19) 0.0154(18) 0.026(2) 0.0000(16) 0.0062(16) 0.0061(15) C23 0.0171(19) 0.0177(19) 0.037(3) 0.0034(18) 0.0110(18) 0.0051(16) C24 0.025(2) 0.020(2) 0.043(3) 0.0084(19) 0.021(2) 0.0109(17) C25 0.028(2) 0.0146(18) 0.027(2) 0.0039(16) 0.0144(18) 0.0090(17) C26 0.0191(19) 0.0161(18) 0.020(2) 0.0026(15) 0.0054(16) 0.0067(15) C27 0.017(2) 0.022(2) 0.058(3) 0.002(2) 0.013(2) 0.0073(18) C28 0.048(3) 0.030(3) 0.078(5) 0.014(3) 0.036(3) 0.009(2) C29 0.018(2) 0.036(3) 0.101(6) -0.002(3) 0.015(3) -0.001(2) C210 0.040(3) 0.022(2) 0.115(6) 0.014(3) 0.039(4) 0.016(2) C211 0.036(2) 0.025(2) 0.023(2) 0.0045(18) 0.0154(19) 0.0140(19) C212 0.034(3) 0.027(2) 0.035(3) 0.009(2) 0.015(2) 0.008(2) C213 0.072(4) 0.029(3) 0.039(3) -0.006(2) 0.022(3) 0.024(3) C214 0.035(3) 0.035(3) 0.061(4) 0.009(3) 0.021(3) 0.019(2) N31 0.0142(18) 0.041(2) 0.048(3) 0.013(2) 0.0042(17) 0.0116(17) N32 0.0209(18) 0.029(2) 0.048(3) 0.0237(19) 0.0089(18) 0.0087(16) C31 0.0175(18) 0.0190(19) 0.0177(19) 0.0034(15) 0.0041(15) 0.0076(15) C32 0.0192(19) 0.025(2) 0.023(2) 0.0081(17) 0.0060(16) 0.0115(17) C33 0.0161(19) 0.029(2) 0.032(2) 0.0113(19) 0.0070(17) 0.0088(17) C34 0.021(2) 0.027(2) 0.042(3) 0.017(2) 0.007(2) 0.0076(18) C35 0.0174(19) 0.023(2) 0.034(2) 0.0135(18) 0.0073(18) 0.0077(17) C36 0.0168(19) 0.024(2) 0.024(2) 0.0084(17) 0.0070(16) 0.0100(16) C37 0.018(2) 0.033(2) 0.047(3) 0.018(2) 0.009(2) 0.0102(19) C38 0.034(3) 0.034(3) 0.055(4) 0.008(3) 0.001(3) 0.013(2) C39 0.019(3) 0.067(4) 0.074(5) 0.018(4) 0.006(3) 0.018(3) C310 0.035(3) 0.051(3) 0.047(3) 0.024(3) 0.008(2) 0.021(3) C311 0.024(2) 0.027(2) 0.044(3) 0.016(2) 0.012(2) 0.0123(19) C312 0.037(3) 0.036(3) 0.075(4) 0.034(3) 0.014(3) 0.019(2) C313 0.030(3) 0.051(3) 0.059(4) 0.032(3) 0.017(3) 0.018(2) C314 0.027(2) 0.031(3) 0.052(3) 0.020(2) 0.003(2) 0.007(2) I2 0.02858(16) 0.03612(17) 0.03225(17) 0.01206(13) 0.00936(13) 0.01023(13) I3 0.03582(19) 0.03268(18) 0.0532(2) 0.00217(16) 0.00046(16) 0.01526(15) I4 0.03108(18) 0.03541(19) 0.0733(3) 0.01197(18) 0.00473(18) 0.01244(15) I5 0.0448(2) 0.0397(2) 0.0845(3) 0.0063(2) 0.0341(2) 0.02180(17) I6A 0.0642(6) 0.0520(5) 0.0419(5) 0.0045(4) 0.0260(4) 0.0052(4) I6B 0.0646(6) 0.0481(6) 0.0350(5) 0.0047(4) 0.0220(4) 0.0047(5) I7 0.0731(7) 0.0978(8) 0.0462(5) -0.0146(5) -0.0185(5) 0.0554(6) I8A 0.120(3) 0.130(3) 0.0568(19) 0.0227(19) 0.0311(19) 0.104(3) I8B 0.0587(9) 0.0659(9) 0.1138(14) 0.0481(9) 0.0307(9) 0.0380(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 P1 2.3163(10) 2_655 ? Pt1 P1 2.3163(10) . ? Pt1 I1 2.6136(3) 2_655 ? Pt1 I1 2.6136(3) . ? P1 C21 1.828(4) . ? P1 C11 1.831(4) . ? P1 C31 1.833(4) . ? N11 C110 1.497(6) . ? N11 C18 1.500(6) . ? N11 C19 1.511(6) . ? N11 C17 1.523(6) . ? N12 C114 1.488(8) . ? N12 C112 1.491(7) . ? N12 C113 1.493(7) . ? N12 C111 1.510(7) . ? C11 C16 1.399(6) . ? C11 C12 1.400(6) . ? C12 C13 1.408(6) . ? C12 H12 0.9500 . ? C13 C14 1.377(7) . ? C13 C17 1.510(6) . ? C14 C15 1.401(7) . ? C14 H14 0.9500 . ? C15 C16 1.387(6) . ? C15 C111 1.505(7) . ? C16 H16 0.9500 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C110 H10A 0.9800 . ? C110 H10B 0.9800 . ? C110 H10C 0.9800 . ? C111 H11A 0.9900 . ? C111 H11B 0.9900 . ? C112 H12A 0.9800 . ? C112 H12B 0.9800 . ? C112 H12C 0.9800 . ? C113 H13A 0.9800 . ? C113 H13B 0.9800 . ? C113 H13C 0.9800 . ? C114 H14A 0.9800 . ? C114 H14B 0.9800 . ? C114 H14C 0.9800 . ? N21 C28 1.485(9) . ? N21 C29 1.504(7) . ? N21 C210 1.514(7) . ? N21 C27 1.531(7) . ? N22 C214 1.491(7) . ? N22 C212 1.499(6) . ? N22 C213 1.505(6) . ? N22 C211 1.524(6) . ? C21 C22 1.394(6) . ? C21 C26 1.398(5) . ? C22 C23 1.397(6) . ? C22 H22 0.9500 . ? C23 C24 1.392(6) . ? C23 C27 1.504(6) . ? C24 C25 1.382(6) . ? C24 H24 0.9500 . ? C25 C26 1.393(6) . ? C25 C211 1.507(6) . ? C26 H26 0.9500 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C210 H10D 0.9800 . ? C210 H10E 0.9800 . ? C210 H10F 0.9800 . ? C211 H11C 0.9900 . ? C211 H11D 0.9900 . ? C212 H12D 0.9800 . ? C212 H12E 0.9800 . ? C212 H12F 0.9800 . ? C213 H13D 0.9800 . ? C213 H13E 0.9800 . ? C213 H13F 0.9800 . ? C214 H14D 0.9800 . ? C214 H14E 0.9800 . ? C214 H14F 0.9800 . ? N31 C310 1.485(7) . ? N31 C38 1.496(7) . ? N31 C39 1.502(6) . ? N31 C37 1.527(7) . ? N32 C313 1.503(7) . ? N32 C314 1.511(6) . ? N32 C312 1.513(6) . ? N32 C311 1.520(7) . ? C31 C36 1.397(6) . ? C31 C32 1.404(6) . ? C32 C33 1.387(6) . ? C32 H32 0.9500 . ? C33 C34 1.392(7) . ? C33 C37 1.509(6) . ? C34 C35 1.397(6) . ? C34 H34 0.9500 . ? C35 C36 1.402(6) . ? C35 C311 1.496(6) . ? C36 H36 0.9500 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C310 H10G 0.9800 . ? C310 H10H 0.9800 . ? C310 H10I 0.9800 . ? C311 H11E 0.9900 . ? C311 H11F 0.9900 . ? C312 H12G 0.9800 . ? C312 H12H 0.9800 . ? C312 H12I 0.9800 . ? C313 H13G 0.9800 . ? C313 H13H 0.9800 . ? C313 H13I 0.9800 . ? C314 H14G 0.9800 . ? C314 H14H 0.9800 . ? C314 H14I 0.9800 . ? 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 P1 Pt1 P1 179.998(2) 2_655 . ? P1 Pt1 I1 91.15(3) 2_655 2_655 ? P1 Pt1 I1 88.84(3) . 2_655 ? P1 Pt1 I1 88.84(3) 2_655 . ? P1 Pt1 I1 91.16(3) . . ? I1 Pt1 I1 180.0 2_655 . ? C21 P1 C11 107.41(18) . . ? C21 P1 C31 103.44(18) . . ? C11 P1 C31 98.86(19) . . ? C21 P1 Pt1 112.07(13) . . ? C11 P1 Pt1 115.46(14) . . ? C31 P1 Pt1 118.06(13) . . ? C110 N11 C18 109.4(4) . . ? C110 N11 C19 109.2(4) . . ? C18 N11 C19 108.7(4) . . ? C110 N11 C17 110.7(4) . . ? C18 N11 C17 111.4(4) . . ? C19 N11 C17 107.4(4) . . ? C114 N12 C112 108.9(5) . . ? C114 N12 C113 109.9(5) . . ? C112 N12 C113 107.8(5) . . ? C114 N12 C111 110.3(5) . . ? C112 N12 C111 112.2(4) . . ? C113 N12 C111 107.8(4) . . ? C16 C11 C12 118.6(4) . . ? C16 C11 P1 120.0(3) . . ? C12 C11 P1 120.7(3) . . ? C11 C12 C13 120.3(4) . . ? C11 C12 H12 119.9 . . ? C13 C12 H12 119.9 . . ? C14 C13 C12 119.5(4) . . ? C14 C13 C17 120.5(4) . . ? C12 C13 C17 120.0(4) . . ? C13 C14 C15 121.5(4) . . ? C13 C14 H14 119.2 . . ? C15 C14 H14 119.2 . . ? C16 C15 C14 118.3(4) . . ? C16 C15 C111 120.4(4) . . ? C14 C15 C111 121.1(4) . . ? C15 C16 C11 121.9(4) . . ? C15 C16 H16 119.0 . . ? C11 C16 H16 119.0 . . ? C13 C17 N11 114.8(4) . . ? C13 C17 H17A 108.6 . . ? N11 C17 H17A 108.6 . . ? C13 C17 H17B 108.6 . . ? N11 C17 H17B 108.6 . . ? H17A C17 H17B 107.5 . . ? N11 C18 H18A 109.5 . . ? N11 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? N11 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N11 C19 H19A 109.5 . . ? N11 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? N11 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N11 C110 H10A 109.5 . . ? N11 C110 H10B 109.5 . . ? H10A C110 H10B 109.5 . . ? N11 C110 H10C 109.5 . . ? H10A C110 H10C 109.5 . . ? H10B C110 H10C 109.5 . . ? C15 C111 N12 115.3(4) . . ? C15 C111 H11A 108.5 . . ? N12 C111 H11A 108.5 . . ? C15 C111 H11B 108.5 . . ? N12 C111 H11B 108.5 . . ? H11A C111 H11B 107.5 . . ? N12 C112 H12A 109.5 . . ? N12 C112 H12B 109.5 . . ? H12A C112 H12B 109.5 . . ? N12 C112 H12C 109.5 . . ? H12A C112 H12C 109.5 . . ? H12B C112 H12C 109.5 . . ? N12 C113 H13A 109.5 . . ? N12 C113 H13B 109.5 . . ? H13A C113 H13B 109.5 . . ? N12 C113 H13C 109.5 . . ? H13A C113 H13C 109.5 . . ? H13B C113 H13C 109.5 . . ? N12 C114 H14A 109.5 . . ? N12 C114 H14B 109.5 . . ? H14A C114 H14B 109.5 . . ? N12 C114 H14C 109.5 . . ? H14A C114 H14C 109.5 . . ? H14B C114 H14C 109.5 . . ? C28 N21 C29 108.6(5) . . ? C28 N21 C210 110.4(6) . . ? C29 N21 C210 108.4(4) . . ? C28 N21 C27 111.4(4) . . ? C29 N21 C27 107.2(5) . . ? C210 N21 C27 110.6(4) . . ? C214 N22 C212 109.2(4) . . ? C214 N22 C213 109.7(4) . . ? C212 N22 C213 109.1(4) . . ? C214 N22 C211 110.5(4) . . ? C212 N22 C211 111.5(4) . . ? C213 N22 C211 106.8(4) . . ? C22 C21 C26 118.6(4) . . ? C22 C21 P1 120.3(3) . . ? C26 C21 P1 121.2(3) . . ? C21 C22 C23 121.0(4) . . ? C21 C22 H22 119.5 . . ? C23 C22 H22 119.5 . . ? C24 C23 C22 118.9(4) . . ? C24 C23 C27 120.0(4) . . ? C22 C23 C27 121.0(4) . . ? C25 C24 C23 121.0(4) . . ? C25 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? C24 C25 C26 119.5(4) . . ? C24 C25 C211 121.6(4) . . ? C26 C25 C211 118.9(4) . . ? C25 C26 C21 120.8(4) . . ? C25 C26 H26 119.6 . . ? C21 C26 H26 119.6 . . ? C23 C27 N21 114.6(5) . . ? C23 C27 H27A 108.6 . . ? N21 C27 H27A 108.6 . . ? C23 C27 H27B 108.6 . . ? N21 C27 H27B 108.6 . . ? H27A C27 H27B 107.6 . . ? N21 C28 H28A 109.5 . . ? N21 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N21 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N21 C29 H29A 109.5 . . ? N21 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? N21 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? N21 C210 H10D 109.5 . . ? N21 C210 H10E 109.5 . . ? H10D C210 H10E 109.5 . . ? N21 C210 H10F 109.5 . . ? H10D C210 H10F 109.5 . . ? H10E C210 H10F 109.5 . . ? C25 C211 N22 114.2(4) . . ? C25 C211 H11C 108.7 . . ? N22 C211 H11C 108.7 . . ? C25 C211 H11D 108.7 . . ? N22 C211 H11D 108.7 . . ? H11C C211 H11D 107.6 . . ? N22 C212 H12D 109.5 . . ? N22 C212 H12E 109.5 . . ? H12D C212 H12E 109.5 . . ? N22 C212 H12F 109.5 . . ? H12D C212 H12F 109.5 . . ? H12E C212 H12F 109.5 . . ? N22 C213 H13D 109.5 . . ? N22 C213 H13E 109.5 . . ? H13D C213 H13E 109.5 . . ? N22 C213 H13F 109.5 . . ? H13D C213 H13F 109.5 . . ? H13E C213 H13F 109.5 . . ? N22 C214 H14D 109.5 . . ? N22 C214 H14E 109.5 . . ? H14D C214 H14E 109.5 . . ? N22 C214 H14F 109.5 . . ? H14D C214 H14F 109.5 . . ? H14E C214 H14F 109.5 . . ? C310 N31 C38 110.0(5) . . ? C310 N31 C39 107.9(4) . . ? C38 N31 C39 109.1(4) . . ? C310 N31 C37 111.9(4) . . ? C38 N31 C37 111.1(4) . . ? C39 N31 C37 106.6(4) . . ? C313 N32 C314 108.0(4) . . ? C313 N32 C312 108.7(4) . . ? C314 N32 C312 109.6(4) . . ? C313 N32 C311 112.8(4) . . ? C314 N32 C311 110.5(4) . . ? C312 N32 C311 107.1(4) . . ? C36 C31 C32 119.1(4) . . ? C36 C31 P1 122.1(3) . . ? C32 C31 P1 118.7(3) . . ? C33 C32 C31 120.8(4) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C32 C33 C34 119.3(4) . . ? C32 C33 C37 120.1(4) . . ? C34 C33 C37 120.5(4) . . ? C33 C34 C35 121.3(4) . . ? C33 C34 H34 119.4 . . ? C35 C34 H34 119.4 . . ? C34 C35 C36 118.8(4) . . ? C34 C35 C311 118.5(4) . . ? C36 C35 C311 122.7(4) . . ? C31 C36 C35 120.7(4) . . ? C31 C36 H36 119.7 . . ? C35 C36 H36 119.7 . . ? C33 C37 N31 114.3(4) . . ? C33 C37 H37A 108.7 . . ? N31 C37 H37A 108.7 . . ? C33 C37 H37B 108.7 . . ? N31 C37 H37B 108.7 . . ? H37A C37 H37B 107.6 . . ? N31 C38 H38A 109.5 . . ? N31 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? N31 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? N31 C39 H39A 109.5 . . ? N31 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? N31 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N31 C310 H10G 109.5 . . ? N31 C310 H10H 109.5 . . ? H10G C310 H10H 109.5 . . ? N31 C310 H10I 109.5 . . ? H10G C310 H10I 109.5 . . ? H10H C310 H10I 109.5 . . ? C35 C311 N32 114.2(4) . . ? C35 C311 H11E 108.7 . . ? N32 C311 H11E 108.7 . . ? C35 C311 H11F 108.7 . . ? N32 C311 H11F 108.7 . . ? H11E C311 H11F 107.6 . . ? N32 C312 H12G 109.5 . . ? N32 C312 H12H 109.5 . . ? H12G C312 H12H 109.5 . . ? N32 C312 H12I 109.5 . . ? H12G C312 H12I 109.5 . . ? H12H C312 H12I 109.5 . . ? N32 C313 H13G 109.5 . . ? N32 C313 H13H 109.5 . . ? H13G C313 H13H 109.5 . . ? N32 C313 H13I 109.5 . . ? H13G C313 H13I 109.5 . . ? H13H C313 H13I 109.5 . . ? N32 C314 H14G 109.5 . . ? N32 C314 H14H 109.5 . . ? H14G C314 H14H 109.5 . . ? N32 C314 H14I 109.5 . . ? H14G C314 H14I 109.5 . . ? H14H C314 H14I 109.5 . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag I1 Pt1 P1 C21 -70.79(14) 2_655 . . . ? I1 Pt1 P1 C21 109.21(14) . . . . ? I1 Pt1 P1 C11 52.62(14) 2_655 . . . ? I1 Pt1 P1 C11 -127.38(14) . . . . ? I1 Pt1 P1 C31 169.18(15) 2_655 . . . ? I1 Pt1 P1 C31 -10.82(15) . . . . ? C21 P1 C11 C16 -48.6(4) . . . . ? C31 P1 C11 C16 58.6(4) . . . . ? Pt1 P1 C11 C16 -174.4(3) . . . . ? C21 P1 C11 C12 141.1(3) . . . . ? C31 P1 C11 C12 -111.7(3) . . . . ? Pt1 P1 C11 C12 15.3(4) . . . . ? C16 C11 C12 C13 0.4(6) . . . . ? P1 C11 C12 C13 170.8(3) . . . . ? C11 C12 C13 C14 -0.4(6) . . . . ? C11 C12 C13 C17 -177.1(4) . . . . ? C12 C13 C14 C15 0.6(7) . . . . ? C17 C13 C14 C15 177.3(4) . . . . ? C13 C14 C15 C16 -0.8(7) . . . . ? C13 C14 C15 C111 -176.0(4) . . . . ? C14 C15 C16 C11 0.9(7) . . . . ? C111 C15 C16 C11 176.0(4) . . . . ? C12 C11 C16 C15 -0.7(6) . . . . ? P1 C11 C16 C15 -171.2(3) . . . . ? C14 C13 C17 N11 88.7(5) . . . . ? C12 C13 C17 N11 -94.7(5) . . . . ? C110 N11 C17 C13 60.6(5) . . . . ? C18 N11 C17 C13 -61.4(5) . . . . ? C19 N11 C17 C13 179.7(4) . . . . ? C16 C15 C111 N12 85.5(6) . . . . ? C14 C15 C111 N12 -99.5(5) . . . . ? C114 N12 C111 C15 59.8(6) . . . . ? C112 N12 C111 C15 -61.8(6) . . . . ? C113 N12 C111 C15 179.8(5) . . . . ? C11 P1 C21 C22 -117.3(4) . . . . ? C31 P1 C21 C22 138.8(3) . . . . ? Pt1 P1 C21 C22 10.5(4) . . . . ? C11 P1 C21 C26 64.4(4) . . . . ? C31 P1 C21 C26 -39.6(4) . . . . ? Pt1 P1 C21 C26 -167.8(3) . . . . ? C26 C21 C22 C23 -3.9(6) . . . . ? P1 C21 C22 C23 177.8(3) . . . . ? C21 C22 C23 C24 0.2(7) . . . . ? C21 C22 C23 C27 176.4(4) . . . . ? C22 C23 C24 C25 2.8(7) . . . . ? C27 C23 C24 C25 -173.4(5) . . . . ? C23 C24 C25 C26 -2.1(7) . . . . ? C23 C24 C25 C211 177.8(4) . . . . ? C24 C25 C26 C21 -1.7(7) . . . . ? C211 C25 C26 C21 178.5(4) . . . . ? C22 C21 C26 C25 4.6(6) . . . . ? P1 C21 C26 C25 -177.0(3) . . . . ? C24 C23 C27 N21 -90.9(5) . . . . ? C22 C23 C27 N21 93.0(6) . . . . ? C28 N21 C27 C23 55.5(6) . . . . ? C29 N21 C27 C23 174.2(4) . . . . ? C210 N21 C27 C23 -67.7(6) . . . . ? C24 C25 C211 N22 -84.1(5) . . . . ? C26 C25 C211 N22 95.7(5) . . . . ? C214 N22 C211 C25 67.3(5) . . . . ? C212 N22 C211 C25 -54.3(5) . . . . ? C213 N22 C211 C25 -173.4(4) . . . . ? C21 P1 C31 C36 -37.9(4) . . . . ? C11 P1 C31 C36 -148.3(4) . . . . ? Pt1 P1 C31 C36 86.5(4) . . . . ? C21 P1 C31 C32 145.5(3) . . . . ? C11 P1 C31 C32 35.1(4) . . . . ? Pt1 P1 C31 C32 -90.0(3) . . . . ? C36 C31 C32 C33 2.6(6) . . . . ? P1 C31 C32 C33 179.3(3) . . . . ? C31 C32 C33 C34 -1.7(7) . . . . ? C31 C32 C33 C37 -179.7(4) . . . . ? C32 C33 C34 C35 -0.2(7) . . . . ? C37 C33 C34 C35 177.7(5) . . . . ? C33 C34 C35 C36 1.2(7) . . . . ? C33 C34 C35 C311 179.9(5) . . . . ? C32 C31 C36 C35 -1.6(6) . . . . ? P1 C31 C36 C35 -178.1(3) . . . . ? C34 C35 C36 C31 -0.3(7) . . . . ? C311 C35 C36 C31 -178.9(4) . . . . ? C32 C33 C37 N31 -94.8(5) . . . . ? C34 C33 C37 N31 87.3(6) . . . . ? C310 N31 C37 C33 60.7(5) . . . . ? C38 N31 C37 C33 -62.8(5) . . . . ? C39 N31 C37 C33 178.5(4) . . . . ? C34 C35 C311 N32 88.3(5) . . . . ? C36 C35 C311 N32 -93.0(5) . . . . ? C313 N32 C311 C35 -50.9(5) . . . . ? C314 N32 C311 C35 70.1(5) . . . . ? C312 N32 C311 C35 -170.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 2.765 _refine_diff_density_min -1.927 _refine_diff_density_rms 0.154 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.500 0.000 284 94 ' ' 2 0.226 0.278 0.542 215 70 ' ' 3 -0.227 0.721 0.458 215 72 ' ' _platon_squeeze_details ; ; #===END data_[PtI31]I5 _database_code_depnum_ccdc_archive 'CCDC 791149' #TrackingRef '- cif_data.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H75 I3 N6 P Pt, 2(H2 O), 5(I)' _chemical_formula_sum 'C42 H79 I8 N6 O2 P Pt' _chemical_formula_weight 1941.37 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' I I -0.4742 1.8119 '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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.2539(5) _cell_length_b 17.4111(5) _cell_length_c 41.5254(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.2090(10) _cell_angle_gamma 90.00 _cell_volume 12474.5(6) _cell_formula_units_Z 8 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 28065 _cell_measurement_theta_min 1.66 _cell_measurement_theta_max 25.00 _exptl_crystal_description plate _exptl_crystal_colour yellow-orange _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.067 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7248 _exptl_absorpt_coefficient_mu 6.270 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.252 _exptl_absorpt_correction_T_max 0.695 _exptl_absorpt_process_details '(SADABS; Sheldrick, 2006)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 67316 _diffrn_reflns_av_R_equivalents 0.0440 _diffrn_reflns_av_sigmaI/netI 0.0323 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10730 _reflns_number_gt 9090 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_cell_refinement 'PEAKREF (Schreurs, 2005)' _computing_data_reduction 'EVALCCD (Duisenberg et al., 2003)' _computing_structure_solution 'DIRDIF08 (Beurskens et al., 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.0299P)^2^+268.0829P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10730 _refine_ls_number_parameters 581 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0499 _refine_ls_R_factor_gt 0.0369 _refine_ls_wR_factor_ref 0.0862 _refine_ls_wR_factor_gt 0.0813 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.085 _refine_ls_shift/su_max 0.002 _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 0.528765(16) 0.562142(16) 0.123818(6) 0.01405(8) Uani 1 1 d . . . I1 I 0.50678(3) 0.65641(3) 0.170920(11) 0.01933(12) Uani 1 1 d . . . I2 I 0.67497(3) 0.60771(3) 0.121819(12) 0.02171(12) Uani 1 1 d . . . I3 I 0.55673(3) 0.46284(3) 0.077878(11) 0.02225(12) Uani 1 1 d . . . I4 I 0.48983(3) 0.96667(3) 0.067455(12) 0.02915(19) Uani 0.9985(19) 1 d P . . I5 I 0.69213(3) 0.23844(3) 0.056759(12) 0.02442(19) Uani 0.998(2) 1 d P . . I6 I 0.27791(3) 0.29113(3) 0.049057(11) 0.02085(18) Uani 0.991(2) 1 d P . . I7 I 0.0000 0.27910(5) 0.2500 0.0416(2) Uani 1 2 d S . . I8 I 0.35113(4) 0.34298(4) 0.231373(14) 0.0394(2) Uani 0.972(2) 1 d P . . I9 I 0.41291(7) 0.03733(8) 0.20288(3) 0.0519(5) Uani 0.541(2) 1 d P . . O1 O 0.1602(3) 0.5591(4) 0.09519(15) 0.0325(14) Uani 1 1 d D . . H1W1 H 0.168(5) 0.603(4) 0.088(2) 0.049 Uiso 1 1 d D . . H1W2 H 0.121(4) 0.542(5) 0.086(2) 0.049 Uiso 1 1 d D . . O2 O 0.5537(5) 0.3609(6) 0.19458(16) 0.062(2) Uani 1 1 d D . . H2W1 H 0.517(6) 0.387(7) 0.204(3) 0.093 Uiso 1 1 d D . . H2W2 H 0.568(7) 0.335(7) 0.211(3) 0.093 Uiso 1 1 d D . . P1 P 0.40308(10) 0.53777(11) 0.11860(4) 0.0137(4) Uani 1 1 d . . . C1 C 0.3776(4) 0.5672(4) 0.07809(16) 0.0130(15) Uani 1 1 d . . . C2 C 0.4039(4) 0.6391(4) 0.06779(16) 0.0165(16) Uani 1 1 d . . . H2 H 0.4263 0.6733 0.0830 0.020 Uiso 1 1 calc R . . C3 C 0.3980(4) 0.6613(4) 0.03610(16) 0.0117(14) Uani 1 1 d . . . C4 C 0.3650(4) 0.6108(4) 0.01414(16) 0.0159(16) Uani 1 1 d . . . H4 H 0.3608 0.6254 -0.0078 0.019 Uiso 1 1 calc R . . C5 C 0.3382(4) 0.5399(4) 0.02364(16) 0.0136(15) Uani 1 1 d . . . C6 C 0.3448(4) 0.5183(4) 0.05585(16) 0.0155(15) Uani 1 1 d . . . H6 H 0.3266 0.4693 0.0625 0.019 Uiso 1 1 calc R . . C7 C 0.4279(4) 0.7375(4) 0.02495(17) 0.0176(16) Uani 1 1 d . . . H7A H 0.4267 0.7739 0.0433 0.021 Uiso 1 1 calc R . . H7B H 0.3927 0.7576 0.0081 0.021 Uiso 1 1 calc R . . C8 C 0.5161(5) 0.6763(5) -0.01459(19) 0.0265(19) Uani 1 1 d . . . H8A H 0.5670 0.6805 -0.0249 0.040 Uiso 1 1 calc R . . H8B H 0.4753 0.6854 -0.0306 0.040 Uiso 1 1 calc R . . H8C H 0.5101 0.6248 -0.0054 0.040 Uiso 1 1 calc R . . C9 C 0.5286(6) 0.8117(5) -0.0020(2) 0.039(2) Uani 1 1 d . . . H9A H 0.5229 0.8508 0.0148 0.059 Uiso 1 1 calc R . . H9B H 0.4930 0.8231 -0.0199 0.059 Uiso 1 1 calc R . . H9C H 0.5820 0.8118 -0.0100 0.059 Uiso 1 1 calc R . . C10 C 0.5672(5) 0.7154(6) 0.0373(2) 0.040(2) Uani 1 1 d . . . H10A H 0.6196 0.7158 0.0283 0.060 Uiso 1 1 calc R . . H10B H 0.5557 0.6643 0.0460 0.060 Uiso 1 1 calc R . . H10C H 0.5639 0.7535 0.0546 0.060 Uiso 1 1 calc R . . C11 C 0.3100(4) 0.4819(4) -0.00071(16) 0.0154(15) Uani 1 1 d . . . H11A H 0.3450 0.4833 -0.0196 0.018 Uiso 1 1 calc R . . H11B H 0.3140 0.4301 0.0089 0.018 Uiso 1 1 calc R . . C12 C 0.1728(5) 0.4907(5) 0.01536(18) 0.0279(19) Uani 1 1 d . . . H12A H 0.1195 0.4918 0.0072 0.042 Uiso 1 1 calc R . . H12B H 0.1816 0.5352 0.0294 0.042 Uiso 1 1 calc R . . H12C H 0.1812 0.4434 0.0276 0.042 Uiso 1 1 calc R . . C13 C 0.2105(5) 0.4289(5) -0.03475(19) 0.0277(19) Uani 1 1 d . . . H13A H 0.2145 0.3801 -0.0231 0.042 Uiso 1 1 calc R . . H13B H 0.2475 0.4293 -0.0526 0.042 Uiso 1 1 calc R . . H13C H 0.1578 0.4348 -0.0433 0.042 Uiso 1 1 calc R . . C14 C 0.2193(5) 0.5680(5) -0.0298(2) 0.0278(19) Uani 1 1 d . . . H14A H 0.1677 0.5707 -0.0396 0.042 Uiso 1 1 calc R . . H14B H 0.2588 0.5718 -0.0466 0.042 Uiso 1 1 calc R . . H14C H 0.2257 0.6106 -0.0145 0.042 Uiso 1 1 calc R . . C15 C 0.3662(4) 0.4414(4) 0.12375(16) 0.0168(16) Uani 1 1 d . . . C16 C 0.2862(4) 0.4308(4) 0.12129(15) 0.0157(16) Uani 1 1 d . . . H16 H 0.2543 0.4716 0.1138 0.019 Uiso 1 1 calc R . . C17 C 0.2533(4) 0.3624(4) 0.12955(16) 0.0156(16) Uani 1 1 d . . . C18 C 0.3005(4) 0.3028(4) 0.13994(16) 0.0180(16) Uani 1 1 d . . . H18 H 0.2776 0.2555 0.1461 0.022 Uiso 1 1 calc R . . C19 C 0.3793(4) 0.3110(4) 0.14143(16) 0.0158(16) Uani 1 1 d . . . C20 C 0.4122(4) 0.3813(4) 0.13412(16) 0.0141(15) Uani 1 1 d . . . H20 H 0.4666 0.3882 0.1362 0.017 Uiso 1 1 calc R . . C21 C 0.1669(4) 0.3530(4) 0.12690(17) 0.0187(16) Uani 1 1 d . . . H21A H 0.1548 0.2982 0.1230 0.022 Uiso 1 1 calc R . . H21B H 0.1480 0.3826 0.1081 0.022 Uiso 1 1 calc R . . C22 C 0.1471(5) 0.3323(6) 0.1852(2) 0.036(2) Uani 1 1 d . . . H22A H 0.1157 0.3468 0.2038 0.054 Uiso 1 1 calc R . . H22B H 0.2020 0.3410 0.1900 0.054 Uiso 1 1 calc R . . H22C H 0.1388 0.2779 0.1802 0.054 Uiso 1 1 calc R . . C23 C 0.1377(5) 0.4616(5) 0.1640(2) 0.032(2) Uani 1 1 d . . . H23A H 0.1223 0.4928 0.1454 0.049 Uiso 1 1 calc R . . H23B H 0.1929 0.4696 0.1685 0.049 Uiso 1 1 calc R . . H23C H 0.1072 0.4768 0.1828 0.049 Uiso 1 1 calc R . . C24 C 0.0383(4) 0.3689(5) 0.1510(2) 0.030(2) Uani 1 1 d . . . H24A H 0.0093 0.3866 0.1698 0.045 Uiso 1 1 calc R . . H24B H 0.0275 0.3144 0.1472 0.045 Uiso 1 1 calc R . . H24C H 0.0224 0.3987 0.1320 0.045 Uiso 1 1 calc R . . C25 C 0.4310(4) 0.2467(4) 0.15248(18) 0.0226(17) Uani 1 1 d . . . H25A H 0.4038 0.2173 0.1694 0.027 Uiso 1 1 calc R . . H25B H 0.4782 0.2691 0.1623 0.027 Uiso 1 1 calc R . . C26 C 0.4873(6) 0.2339(6) 0.0978(2) 0.046(3) Uani 1 1 d . . . H26A H 0.5053 0.1969 0.0817 0.068 Uiso 1 1 calc R . . H26B H 0.5308 0.2661 0.1048 0.068 Uiso 1 1 calc R . . H26C H 0.4468 0.2664 0.0883 0.068 Uiso 1 1 calc R . . C27 C 0.5149(5) 0.1392(6) 0.1396(3) 0.048(3) Uani 1 1 d . . . H27A H 0.5321 0.1033 0.1229 0.071 Uiso 1 1 calc R . . H27B H 0.4927 0.1104 0.1576 0.071 Uiso 1 1 calc R . . H27C H 0.5593 0.1693 0.1473 0.071 Uiso 1 1 calc R . . C28 C 0.3876(5) 0.1443(5) 0.1149(2) 0.0285(19) Uani 1 1 d . . . H28A H 0.3490 0.1775 0.1046 0.043 Uiso 1 1 calc R . . H28B H 0.3642 0.1185 0.1335 0.043 Uiso 1 1 calc R . . H28C H 0.4055 0.1057 0.0994 0.043 Uiso 1 1 calc R . . C29 C 0.3366(4) 0.5884(4) 0.14550(16) 0.0150(15) Uani 1 1 d . . . C30 C 0.2985(4) 0.6547(4) 0.13711(17) 0.0165(16) Uani 1 1 d . . . H30 H 0.3030 0.6744 0.1159 0.020 Uiso 1 1 calc R . . C31 C 0.2532(4) 0.6931(4) 0.15960(17) 0.0189(16) Uani 1 1 d . . . C32 C 0.2424(4) 0.6618(4) 0.18983(18) 0.0208(17) Uani 1 1 d . . . H32 H 0.2098 0.6869 0.2049 0.025 Uiso 1 1 calc R . . C33 C 0.2788(4) 0.5943(4) 0.19821(16) 0.0178(16) Uani 1 1 d . . . C34 C 0.3264(4) 0.5580(4) 0.17622(16) 0.0173(16) Uani 1 1 d . . . H34 H 0.3524 0.5120 0.1821 0.021 Uiso 1 1 calc R . . C35 C 0.2144(4) 0.7679(5) 0.15057(19) 0.0245(18) Uani 1 1 d . . . H35A H 0.1968 0.7647 0.1279 0.029 Uiso 1 1 calc R . . H35B H 0.1680 0.7749 0.1642 0.029 Uiso 1 1 calc R . . C36 C 0.2965(6) 0.8446(5) 0.1879(2) 0.037(2) Uani 1 1 d . . . H36A H 0.3307 0.8011 0.1927 0.055 Uiso 1 1 calc R . . H36B H 0.2531 0.8450 0.2031 0.055 Uiso 1 1 calc R . . H36C H 0.3257 0.8926 0.1899 0.055 Uiso 1 1 calc R . . C37 C 0.2175(5) 0.9067(5) 0.1465(2) 0.037(2) Uani 1 1 d . . . H37A H 0.1728 0.9087 0.1610 0.056 Uiso 1 1 calc R . . H37B H 0.1992 0.9035 0.1242 0.056 Uiso 1 1 calc R . . H37C H 0.2488 0.9532 0.1493 0.056 Uiso 1 1 calc R . . C38 C 0.3324(5) 0.8347(5) 0.1313(2) 0.036(2) Uani 1 1 d . . . H38A H 0.3599 0.8840 0.1319 0.055 Uiso 1 1 calc R . . H38B H 0.3129 0.8254 0.1095 0.055 Uiso 1 1 calc R . . H38C H 0.3681 0.7934 0.1375 0.055 Uiso 1 1 calc R . . C39 C 0.2648(5) 0.5572(5) 0.23069(17) 0.0239(18) Uani 1 1 d . . . H39A H 0.2112 0.5690 0.2375 0.029 Uiso 1 1 calc R . . H39B H 0.2689 0.5008 0.2282 0.029 Uiso 1 1 calc R . . C40 C 0.4023(4) 0.5710(5) 0.24726(19) 0.0280(19) Uani 1 1 d . . . H40A H 0.4367 0.5840 0.2653 0.042 Uiso 1 1 calc R . . H40B H 0.4140 0.6044 0.2289 0.042 Uiso 1 1 calc R . . H40C H 0.4104 0.5173 0.2411 0.042 Uiso 1 1 calc R . . C41 C 0.3051(5) 0.5330(6) 0.28586(18) 0.035(2) Uani 1 1 d . . . H41A H 0.3168 0.4793 0.2806 0.052 Uiso 1 1 calc R . . H41B H 0.2506 0.5375 0.2921 0.052 Uiso 1 1 calc R . . H41C H 0.3382 0.5497 0.3038 0.052 Uiso 1 1 calc R . . C42 C 0.3066(5) 0.6637(5) 0.2659(2) 0.032(2) Uani 1 1 d . . . H42A H 0.2520 0.6710 0.2715 0.049 Uiso 1 1 calc R . . H42B H 0.3198 0.6968 0.2476 0.049 Uiso 1 1 calc R . . H42C H 0.3393 0.6772 0.2844 0.049 Uiso 1 1 calc R . . N1 N 0.5100(4) 0.7347(4) 0.01159(15) 0.0229(15) Uani 1 1 d . . . N2 N 0.2281(3) 0.4936(3) -0.01235(13) 0.0164(13) Uani 1 1 d . . . N3 N 0.1238(4) 0.3799(4) 0.15685(15) 0.0225(15) Uani 1 1 d . . . N4 N 0.4552(4) 0.1919(4) 0.12599(16) 0.0251(15) Uani 1 1 d . . . N5 N 0.2660(4) 0.8369(4) 0.15429(16) 0.0279(16) Uani 1 1 d . . . N6 N 0.3200(4) 0.5824(4) 0.25710(14) 0.0232(15) 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 0.01624(15) 0.01254(16) 0.01335(13) -0.00057(10) -0.00177(10) -0.00149(12) I1 0.0219(3) 0.0188(3) 0.0173(2) -0.00540(19) -0.00170(18) -0.0038(2) I2 0.0175(3) 0.0207(3) 0.0270(3) -0.0014(2) -0.00047(19) -0.0042(2) I3 0.0219(3) 0.0226(3) 0.0223(3) -0.0085(2) 0.00363(19) -0.0017(2) I4 0.0230(3) 0.0355(4) 0.0290(3) -0.0095(2) -0.0058(2) 0.0021(2) I5 0.0250(3) 0.0269(4) 0.0214(3) 0.0049(2) -0.0029(2) 0.0020(2) I6 0.0238(3) 0.0187(3) 0.0201(3) -0.00155(19) 0.00005(19) -0.0042(2) I7 0.0568(6) 0.0274(5) 0.0407(5) 0.000 0.0287(4) 0.000 I8 0.0452(4) 0.0430(4) 0.0298(3) -0.0068(3) -0.0107(3) -0.0058(3) I9 0.0441(8) 0.0432(9) 0.0685(9) 0.0143(6) 0.0172(6) -0.0011(6) O1 0.030(3) 0.027(4) 0.040(4) 0.004(3) -0.010(3) -0.001(3) O2 0.060(5) 0.095(7) 0.032(4) -0.003(4) -0.007(3) -0.003(5) P1 0.0163(10) 0.0125(10) 0.0123(8) -0.0018(7) -0.0012(7) -0.0010(8) C1 0.011(3) 0.014(4) 0.014(3) 0.002(3) -0.001(3) -0.003(3) C2 0.018(4) 0.015(4) 0.017(4) -0.004(3) -0.003(3) 0.001(3) C3 0.010(3) 0.007(4) 0.018(4) 0.002(3) 0.000(3) 0.001(3) C4 0.016(4) 0.017(4) 0.015(3) -0.003(3) -0.001(3) -0.002(3) C5 0.010(3) 0.013(4) 0.017(4) 0.000(3) -0.001(3) -0.004(3) C6 0.012(4) 0.015(4) 0.020(4) 0.001(3) 0.000(3) -0.004(3) C7 0.021(4) 0.017(4) 0.015(4) 0.004(3) -0.001(3) 0.002(3) C8 0.029(5) 0.019(5) 0.031(4) -0.009(3) 0.013(4) -0.007(4) C9 0.054(6) 0.026(5) 0.036(5) -0.006(4) 0.021(4) -0.023(4) C10 0.024(5) 0.064(7) 0.033(5) 0.002(5) -0.008(4) -0.008(5) C11 0.013(4) 0.014(4) 0.019(4) -0.001(3) -0.002(3) -0.001(3) C12 0.024(4) 0.040(5) 0.020(4) -0.003(4) 0.002(3) -0.006(4) C13 0.025(4) 0.031(5) 0.027(4) -0.012(4) -0.006(3) -0.013(4) C14 0.021(4) 0.026(5) 0.036(5) 0.012(4) -0.011(3) -0.009(4) C15 0.025(4) 0.012(4) 0.014(3) -0.002(3) -0.002(3) -0.003(3) C16 0.023(4) 0.013(4) 0.011(3) -0.004(3) -0.005(3) 0.003(3) C17 0.019(4) 0.017(4) 0.011(3) -0.003(3) -0.001(3) 0.001(3) C18 0.026(4) 0.011(4) 0.017(4) 0.001(3) -0.004(3) -0.006(3) C19 0.027(4) 0.010(4) 0.011(3) -0.001(3) -0.004(3) 0.000(3) C20 0.018(4) 0.010(4) 0.014(3) -0.002(3) -0.005(3) 0.004(3) C21 0.016(4) 0.014(4) 0.026(4) -0.002(3) -0.004(3) 0.000(3) C22 0.026(5) 0.055(7) 0.028(5) 0.014(4) -0.001(4) -0.012(4) C23 0.038(5) 0.023(5) 0.037(5) -0.011(4) 0.018(4) -0.005(4) C24 0.017(4) 0.035(5) 0.037(5) 0.012(4) -0.004(3) -0.004(4) C25 0.024(4) 0.019(5) 0.025(4) 0.000(3) -0.008(3) 0.004(3) C26 0.036(5) 0.046(6) 0.054(6) -0.002(5) 0.026(5) 0.003(5) C27 0.032(5) 0.027(6) 0.083(8) -0.013(5) -0.023(5) 0.013(4) C28 0.024(4) 0.022(5) 0.040(5) -0.009(4) -0.006(4) 0.003(4) C29 0.018(4) 0.013(4) 0.014(3) -0.005(3) -0.002(3) -0.003(3) C30 0.017(4) 0.014(4) 0.019(4) -0.007(3) -0.001(3) -0.001(3) C31 0.016(4) 0.018(4) 0.023(4) -0.005(3) -0.003(3) 0.001(3) C32 0.020(4) 0.020(5) 0.023(4) -0.006(3) 0.002(3) -0.003(3) C33 0.020(4) 0.021(4) 0.013(3) -0.003(3) -0.001(3) -0.006(3) C34 0.020(4) 0.013(4) 0.019(4) 0.001(3) -0.005(3) -0.006(3) C35 0.020(4) 0.029(5) 0.024(4) -0.003(3) -0.001(3) 0.003(4) C36 0.050(6) 0.028(5) 0.032(5) -0.009(4) -0.018(4) -0.001(4) C37 0.043(6) 0.021(5) 0.047(6) 0.001(4) -0.008(4) 0.016(4) C38 0.037(5) 0.030(5) 0.042(5) 0.007(4) -0.001(4) -0.001(4) C39 0.024(4) 0.031(5) 0.017(4) -0.003(3) -0.002(3) -0.009(4) C40 0.024(4) 0.036(5) 0.024(4) 0.001(4) -0.006(3) -0.002(4) C41 0.044(5) 0.049(6) 0.011(4) 0.009(4) 0.005(3) -0.013(5) C42 0.041(5) 0.029(5) 0.027(4) -0.009(4) -0.007(4) 0.001(4) N1 0.025(4) 0.019(4) 0.025(3) -0.004(3) 0.003(3) -0.010(3) N2 0.022(3) 0.015(3) 0.012(3) -0.002(2) -0.003(2) -0.003(3) N3 0.021(3) 0.022(4) 0.025(3) 0.005(3) 0.000(3) -0.004(3) N4 0.019(3) 0.018(4) 0.039(4) -0.005(3) 0.000(3) 0.007(3) N5 0.036(4) 0.019(4) 0.029(4) -0.003(3) -0.009(3) 0.008(3) N6 0.032(4) 0.024(4) 0.014(3) 0.001(3) 0.000(3) -0.003(3) _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 P1 2.2196(18) . ? Pt1 I1 2.5824(5) . ? Pt1 I3 2.6207(5) . ? Pt1 I2 2.6460(5) . ? O1 H1W1 0.84(5) . ? O1 H1W2 0.83(5) . ? O2 H2W1 0.87(8) . ? O2 H2W2 0.87(8) . ? P1 C15 1.807(7) . ? P1 C1 1.811(7) . ? P1 C29 1.830(7) . ? C1 C6 1.377(10) . ? C1 C2 1.398(10) . ? C2 C3 1.375(10) . ? C2 H2 0.9500 . ? C3 C4 1.388(9) . ? C3 C7 1.497(10) . ? C4 C5 1.376(10) . ? C4 H4 0.9500 . ? C5 C6 1.394(10) . ? C5 C11 1.508(9) . ? C6 H6 0.9500 . ? C7 N1 1.524(9) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 N1 1.492(9) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 N1 1.490(10) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 N1 1.490(10) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 N2 1.505(9) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 N2 1.499(9) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 N2 1.491(9) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 N2 1.492(10) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C20 1.382(10) . ? C15 C16 1.397(10) . ? C16 C17 1.363(10) . ? C16 H16 0.9500 . ? C17 C18 1.387(10) . ? C17 C21 1.504(10) . ? C18 C19 1.369(10) . ? C18 H18 0.9500 . ? C19 C20 1.383(10) . ? C19 C25 1.501(10) . ? C20 H20 0.9500 . ? C21 N3 1.524(9) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 N3 1.492(10) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 N3 1.473(10) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 N3 1.507(10) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 N4 1.517(10) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 N4 1.490(11) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 N4 1.490(11) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 N4 1.501(10) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.373(10) . ? C29 C34 1.393(10) . ? C30 C31 1.391(10) . ? C30 H30 0.9500 . ? C31 C32 1.382(10) . ? C31 C35 1.511(11) . ? C32 C33 1.376(11) . ? C32 H32 0.9500 . ? C33 C34 1.383(10) . ? C33 C39 1.516(10) . ? C34 H34 0.9500 . ? C35 N5 1.503(11) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 N5 1.495(10) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 N5 1.510(10) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 N5 1.495(11) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 N6 1.515(9) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 N6 1.493(10) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 N6 1.495(9) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 N6 1.481(10) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? 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 P1 Pt1 I1 92.83(5) . . ? P1 Pt1 I3 89.15(5) . . ? I1 Pt1 I3 176.95(2) . . ? P1 Pt1 I2 170.23(5) . . ? I1 Pt1 I2 88.620(17) . . ? I3 Pt1 I2 89.822(17) . . ? H1W1 O1 H1W2 106(7) . . ? H2W1 O2 H2W2 97(9) . . ? C15 P1 C1 106.8(3) . . ? C15 P1 C29 98.8(3) . . ? C1 P1 C29 106.2(3) . . ? C15 P1 Pt1 120.7(3) . . ? C1 P1 Pt1 105.7(2) . . ? C29 P1 Pt1 117.6(2) . . ? C6 C1 C2 118.8(6) . . ? C6 C1 P1 123.0(5) . . ? C2 C1 P1 117.3(5) . . ? C3 C2 C1 121.5(6) . . ? C3 C2 H2 119.3 . . ? C1 C2 H2 119.3 . . ? C2 C3 C4 118.6(6) . . ? C2 C3 C7 121.4(6) . . ? C4 C3 C7 120.0(6) . . ? C5 C4 C3 121.2(6) . . ? C5 C4 H4 119.4 . . ? C3 C4 H4 119.4 . . ? C4 C5 C6 119.4(6) . . ? C4 C5 C11 121.0(6) . . ? C6 C5 C11 119.2(6) . . ? C1 C6 C5 120.5(7) . . ? C1 C6 H6 119.7 . . ? C5 C6 H6 119.7 . . ? C3 C7 N1 113.9(6) . . ? C3 C7 H7A 108.8 . . ? N1 C7 H7A 108.8 . . ? C3 C7 H7B 108.8 . . ? N1 C7 H7B 108.8 . . ? H7A C7 H7B 107.7 . . ? N1 C8 H8A 109.5 . . ? N1 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? N1 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N1 C9 H9A 109.5 . . ? N1 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? N1 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N1 C10 H10A 109.5 . . ? N1 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? N1 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N2 C11 C5 115.2(6) . . ? N2 C11 H11A 108.5 . . ? C5 C11 H11A 108.5 . . ? N2 C11 H11B 108.5 . . ? C5 C11 H11B 108.5 . . ? H11A C11 H11B 107.5 . . ? N2 C12 H12A 109.5 . . ? N2 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N2 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N2 C13 H13A 109.5 . . ? N2 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N2 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N2 C14 H14A 109.5 . . ? N2 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? N2 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C20 C15 C16 119.3(7) . . ? C20 C15 P1 122.6(6) . . ? C16 C15 P1 117.6(5) . . ? C17 C16 C15 120.6(7) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C16 C17 C18 119.2(7) . . ? C16 C17 C21 119.3(7) . . ? C18 C17 C21 121.5(7) . . ? C19 C18 C17 121.2(7) . . ? C19 C18 H18 119.4 . . ? C17 C18 H18 119.4 . . ? C18 C19 C20 119.4(7) . . ? C18 C19 C25 121.7(7) . . ? C20 C19 C25 118.8(7) . . ? C15 C20 C19 120.2(7) . . ? C15 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? C17 C21 N3 113.1(6) . . ? C17 C21 H21A 109.0 . . ? N3 C21 H21A 109.0 . . ? C17 C21 H21B 109.0 . . ? N3 C21 H21B 109.0 . . ? H21A C21 H21B 107.8 . . ? N3 C22 H22A 109.5 . . ? N3 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N3 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N3 C23 H23A 109.5 . . ? N3 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? N3 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N3 C24 H24A 109.5 . . ? N3 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? N3 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C19 C25 N4 114.3(6) . . ? C19 C25 H25A 108.7 . . ? N4 C25 H25A 108.7 . . ? C19 C25 H25B 108.7 . . ? N4 C25 H25B 108.7 . . ? H25A C25 H25B 107.6 . . ? N4 C26 H26A 109.5 . . ? N4 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N4 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N4 C27 H27A 109.5 . . ? N4 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N4 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N4 C28 H28A 109.5 . . ? N4 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N4 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C34 119.3(7) . . ? C30 C29 P1 123.4(5) . . ? C34 C29 P1 117.3(6) . . ? C29 C30 C31 120.3(7) . . ? C29 C30 H30 119.9 . . ? C31 C30 H30 119.9 . . ? C32 C31 C30 119.9(7) . . ? C32 C31 C35 120.3(7) . . ? C30 C31 C35 119.8(7) . . ? C33 C32 C31 120.2(7) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C32 C33 C34 119.6(7) . . ? C32 C33 C39 121.0(7) . . ? C34 C33 C39 119.3(7) . . ? C33 C34 C29 120.6(7) . . ? C33 C34 H34 119.7 . . ? C29 C34 H34 119.7 . . ? N5 C35 C31 113.7(6) . . ? N5 C35 H35A 108.8 . . ? C31 C35 H35A 108.8 . . ? N5 C35 H35B 108.8 . . ? C31 C35 H35B 108.8 . . ? H35A C35 H35B 107.7 . . ? N5 C36 H36A 109.5 . . ? N5 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? N5 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N5 C37 H37A 109.5 . . ? N5 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? N5 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N5 C38 H38A 109.5 . . ? N5 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? N5 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? N6 C39 C33 114.7(6) . . ? N6 C39 H39A 108.6 . . ? C33 C39 H39A 108.6 . . ? N6 C39 H39B 108.6 . . ? C33 C39 H39B 108.6 . . ? H39A C39 H39B 107.6 . . ? N6 C40 H40A 109.5 . . ? N6 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? N6 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? N6 C41 H41A 109.5 . . ? N6 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? N6 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? N6 C42 H42A 109.5 . . ? N6 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? N6 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C9 N1 C10 109.4(7) . . ? C9 N1 C8 108.7(6) . . ? C10 N1 C8 108.7(7) . . ? C9 N1 C7 108.1(6) . . ? C10 N1 C7 111.1(6) . . ? C8 N1 C7 110.8(6) . . ? C13 N2 C14 109.5(6) . . ? C13 N2 C12 108.9(6) . . ? C14 N2 C12 109.7(6) . . ? C13 N2 C11 106.7(6) . . ? C14 N2 C11 111.5(6) . . ? C12 N2 C11 110.4(5) . . ? C23 N3 C22 109.5(7) . . ? C23 N3 C24 108.3(6) . . ? C22 N3 C24 108.5(6) . . ? C23 N3 C21 112.4(6) . . ? C22 N3 C21 110.0(6) . . ? C24 N3 C21 108.0(6) . . ? C27 N4 C26 110.0(7) . . ? C27 N4 C28 108.2(6) . . ? C26 N4 C28 108.7(7) . . ? C27 N4 C25 107.7(6) . . ? C26 N4 C25 111.4(6) . . ? C28 N4 C25 110.8(6) . . ? C38 N5 C36 109.3(7) . . ? C38 N5 C35 111.6(6) . . ? C36 N5 C35 111.9(6) . . ? C38 N5 C37 108.0(7) . . ? C36 N5 C37 108.7(6) . . ? C35 N5 C37 107.1(6) . . ? C42 N6 C40 110.1(6) . . ? C42 N6 C41 109.0(6) . . ? C40 N6 C41 108.0(6) . . ? C42 N6 C39 111.0(6) . . ? C40 N6 C39 111.1(6) . . ? C41 N6 C39 107.6(6) . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag I1 Pt1 P1 C15 -119.5(3) . . . . ? I3 Pt1 P1 C15 58.2(3) . . . . ? I1 Pt1 P1 C1 119.5(2) . . . . ? I3 Pt1 P1 C1 -62.8(2) . . . . ? I1 Pt1 P1 C29 1.2(3) . . . . ? I3 Pt1 P1 C29 178.9(3) . . . . ? C15 P1 C1 C6 -7.1(7) . . . . ? C29 P1 C1 C6 -111.8(6) . . . . ? Pt1 P1 C1 C6 122.6(6) . . . . ? C15 P1 C1 C2 -176.6(5) . . . . ? C29 P1 C1 C2 78.7(6) . . . . ? Pt1 P1 C1 C2 -46.9(6) . . . . ? C6 C1 C2 C3 -0.3(10) . . . . ? P1 C1 C2 C3 169.7(5) . . . . ? C1 C2 C3 C4 0.1(10) . . . . ? C1 C2 C3 C7 -178.6(6) . . . . ? C2 C3 C4 C5 0.3(10) . . . . ? C7 C3 C4 C5 179.0(6) . . . . ? C3 C4 C5 C6 -0.4(10) . . . . ? C3 C4 C5 C11 -173.6(6) . . . . ? C2 C1 C6 C5 0.1(10) . . . . ? P1 C1 C6 C5 -169.3(5) . . . . ? C4 C5 C6 C1 0.2(10) . . . . ? C11 C5 C6 C1 173.5(6) . . . . ? C2 C3 C7 N1 94.6(8) . . . . ? C4 C3 C7 N1 -84.0(8) . . . . ? C4 C5 C11 N2 -81.4(8) . . . . ? C6 C5 C11 N2 105.5(7) . . . . ? C1 P1 C15 C20 127.1(6) . . . . ? C29 P1 C15 C20 -122.9(6) . . . . ? Pt1 P1 C15 C20 6.6(7) . . . . ? C1 P1 C15 C16 -61.8(6) . . . . ? C29 P1 C15 C16 48.2(6) . . . . ? Pt1 P1 C15 C16 177.7(4) . . . . ? C20 C15 C16 C17 1.2(10) . . . . ? P1 C15 C16 C17 -170.3(5) . . . . ? C15 C16 C17 C18 -1.1(10) . . . . ? C15 C16 C17 C21 179.5(6) . . . . ? C16 C17 C18 C19 -1.3(10) . . . . ? C21 C17 C18 C19 178.1(6) . . . . ? C17 C18 C19 C20 3.6(10) . . . . ? C17 C18 C19 C25 -179.7(6) . . . . ? C16 C15 C20 C19 1.1(10) . . . . ? P1 C15 C20 C19 172.1(5) . . . . ? C18 C19 C20 C15 -3.5(10) . . . . ? C25 C19 C20 C15 179.7(6) . . . . ? C16 C17 C21 N3 -86.4(8) . . . . ? C18 C17 C21 N3 94.2(8) . . . . ? C18 C19 C25 N4 87.1(9) . . . . ? C20 C19 C25 N4 -96.2(8) . . . . ? C15 P1 C29 C30 -132.5(6) . . . . ? C1 P1 C29 C30 -22.1(7) . . . . ? Pt1 P1 C29 C30 95.9(6) . . . . ? C15 P1 C29 C34 49.0(6) . . . . ? C1 P1 C29 C34 159.4(5) . . . . ? Pt1 P1 C29 C34 -82.5(6) . . . . ? C34 C29 C30 C31 3.2(10) . . . . ? P1 C29 C30 C31 -175.3(5) . . . . ? C29 C30 C31 C32 -4.3(11) . . . . ? C29 C30 C31 C35 177.2(7) . . . . ? C30 C31 C32 C33 2.6(11) . . . . ? C35 C31 C32 C33 -178.9(7) . . . . ? C31 C32 C33 C34 0.1(11) . . . . ? C31 C32 C33 C39 -177.1(7) . . . . ? C32 C33 C34 C29 -1.2(11) . . . . ? C39 C33 C34 C29 176.1(6) . . . . ? C30 C29 C34 C33 -0.4(10) . . . . ? P1 C29 C34 C33 178.1(5) . . . . ? C32 C31 C35 N5 97.3(8) . . . . ? C30 C31 C35 N5 -84.2(8) . . . . ? C32 C33 C39 N6 -90.4(9) . . . . ? C34 C33 C39 N6 92.4(8) . . . . ? C3 C7 N1 C9 173.4(6) . . . . ? C3 C7 N1 C10 -66.5(8) . . . . ? C3 C7 N1 C8 54.4(8) . . . . ? C5 C11 N2 C13 -177.3(6) . . . . ? C5 C11 N2 C14 63.2(8) . . . . ? C5 C11 N2 C12 -59.1(8) . . . . ? C17 C21 N3 C23 59.6(8) . . . . ? C17 C21 N3 C22 -62.8(8) . . . . ? C17 C21 N3 C24 179.0(6) . . . . ? C19 C25 N4 C27 171.7(7) . . . . ? C19 C25 N4 C26 51.0(9) . . . . ? C19 C25 N4 C28 -70.2(8) . . . . ? C31 C35 N5 C38 65.6(8) . . . . ? C31 C35 N5 C36 -57.3(9) . . . . ? C31 C35 N5 C37 -176.4(7) . . . . ? C33 C39 N6 C42 68.4(8) . . . . ? C33 C39 N6 C40 -54.4(9) . . . . ? C33 C39 N6 C41 -172.4(7) . . . . ? 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 O1 H1W1 I5 0.84(5) 2.71(5) 3.551(6) 173(9) 3_455 O1 H1W2 I4 0.83(5) 2.73(5) 3.540(6) 166(8) 3_445 O2 H2W2 I8 0.87(8) 2.75(11) 3.494(7) 144(12) 2_655 _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 4.069 _refine_diff_density_min -1.146 _refine_diff_density_rms 0.181