# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_CCDC-898500 _database_code_depnum_ccdc_archive 'CCDC 898500' #TrackingRef 'CCDC-898500.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C28 H72 B2 I2 N2 P4 Pt2' _chemical_formula_sum 'C28 H72 B2 I2 N2 P4 Pt2' _chemical_formula_weight 1226.36 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' B B 0.0013 0.0007 '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' 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 '-P 2yn' 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 13.2082(13) _cell_length_b 10.3273(11) _cell_length_c 15.977(3) _cell_angle_alpha 90.00 _cell_angle_beta 99.482(5) _cell_angle_gamma 90.00 _cell_volume 2149.6(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 771 _cell_measurement_theta_min 3.70 _cell_measurement_theta_max 26.60 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.895 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1172 _exptl_absorpt_coefficient_mu 8.106 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.3076 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details 'Sadabs 2008/1 (Bruker 2008)' _exptl_special_details ; The crystal was immersed in a film of perfluoropolyether oil, mounted on a a glass fiber and transferred to stream of cold nitrogen. ; loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1.00 2.00 -2.00 0.1720 -1.00 -1.00 -1.00 0.2040 1.00 1.00 1.00 0.2120 -1.00 -2.00 -1.00 0.1550 1.00 2.00 1.00 0.2440 -1.00 1.00 -1.00 0.2080 0.00 2.00 -1.00 0.2230 -2.00 -2.00 -1.00 0.1880 2.00 2.00 1.00 0.2120 -1.00 -1.00 0.00 0.1710 -2.00 -2.00 1.00 0.1750 1.00 1.00 -2.00 0.1200 -2.00 -1.00 2.00 0.1470 2.00 1.00 -2.00 0.1080 2.00 1.00 0.00 0.1580 -2.00 -1.00 0.00 0.1900 2.00 1.00 1.00 0.1780 1.00 0.00 -2.00 0.0660 -1.00 0.00 2.00 0.1660 -1.00 0.00 1.00 0.1050 1.00 0.00 -1.00 0.0230 -2.00 0.00 1.00 0.1400 2.00 1.00 2.00 0.2090 -2.00 1.00 2.00 0.1690 2.00 -1.00 -2.00 0.0840 2.00 0.00 1.00 0.1940 2.00 -1.00 0.00 0.1390 1.00 -2.00 1.00 0.1340 _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'multi-layer mirror' _diffrn_measurement_device_type 'Bruker X8-APEX II' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 49819 _diffrn_reflns_av_R_equivalents 0.0527 _diffrn_reflns_av_sigmaI/netI 0.0262 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 26.74 _reflns_number_total 4560 _reflns_number_gt 4139 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 2010.3 (Bruker AXS)' _computing_cell_refinement 'Saint+ ver. 7.68A (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.68A (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP ver. 5.1 (Bruker AXS, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0184P)^2^+3.0047P] 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 4560 _refine_ls_number_parameters 183 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0235 _refine_ls_R_factor_gt 0.0191 _refine_ls_wR_factor_ref 0.0487 _refine_ls_wR_factor_gt 0.0466 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.078 _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 0.184968(9) 0.601317(10) 0.048006(8) 0.01489(5) Uani 1 1 d . . . I1 I 0.377589(16) 0.61322(2) 0.155216(14) 0.02305(6) Uani 1 1 d . . . B1 B 0.0357(3) 0.5669(3) -0.0150(2) 0.0165(7) Uani 1 1 d . . . N1 N -0.0050(2) 0.6551(2) -0.08051(17) 0.0188(6) Uani 1 1 d . . . C5 C 0.0531(3) 0.7652(3) -0.1075(2) 0.0278(8) Uani 1 1 d . . . H5A H 0.0246 0.8465 -0.0899 0.042 Uiso 1 1 calc R . . H5B H 0.0479 0.7642 -0.1694 0.042 Uiso 1 1 calc R . . H5C H 0.1253 0.7581 -0.0812 0.042 Uiso 1 1 calc R . . C6 C -0.1099(2) 0.6662(3) -0.1241(2) 0.0214(7) Uani 1 1 d . . . H6A H -0.1485 0.5888 -0.1131 0.032 Uiso 1 1 calc R . . H6B H -0.1102 0.6744 -0.1853 0.032 Uiso 1 1 calc R . . H6C H -0.1419 0.7429 -0.1035 0.032 Uiso 1 1 calc R . . P2 P 0.25923(7) 0.49517(8) -0.05305(6) 0.02178(18) Uani 1 1 d . . . C8 C 0.1845(3) 0.4823(5) -0.1594(2) 0.0441(11) Uani 1 1 d . . . H8A H 0.1352 0.4103 -0.1582 0.053 Uiso 1 1 calc R . . H8B H 0.1433 0.5626 -0.1698 0.053 Uiso 1 1 calc R . . C9 C 0.2352(4) 0.4615(5) -0.2349(3) 0.0532(12) Uani 1 1 d . . . H9A H 0.1830 0.4560 -0.2860 0.080 Uiso 1 1 calc R . . H9B H 0.2747 0.3807 -0.2280 0.080 Uiso 1 1 calc R . . H9C H 0.2815 0.5340 -0.2404 0.080 Uiso 1 1 calc R . . C10 C 0.2989(4) 0.3281(4) -0.0206(3) 0.0470(12) Uani 1 1 d . . . H10A H 0.3408 0.3338 0.0367 0.056 Uiso 1 1 calc R . . H10B H 0.2358 0.2799 -0.0143 0.056 Uiso 1 1 calc R . . C11 C 0.3571(4) 0.2462(4) -0.0732(4) 0.0593(14) Uani 1 1 d . . . H11A H 0.3714 0.1618 -0.0458 0.089 Uiso 1 1 calc R . . H11B H 0.4219 0.2890 -0.0786 0.089 Uiso 1 1 calc R . . H11C H 0.3161 0.2341 -0.1296 0.089 Uiso 1 1 calc R . . C12 C 0.3789(3) 0.5710(3) -0.0707(2) 0.0242(7) Uani 1 1 d . . . H12A H 0.4309 0.5608 -0.0189 0.029 Uiso 1 1 calc R . . H12B H 0.4045 0.5251 -0.1175 0.029 Uiso 1 1 calc R . . C13 C 0.3677(3) 0.7142(4) -0.0926(3) 0.0395(10) Uani 1 1 d . . . H13A H 0.4341 0.7487 -0.1019 0.059 Uiso 1 1 calc R . . H13B H 0.3448 0.7609 -0.0457 0.059 Uiso 1 1 calc R . . H13C H 0.3170 0.7251 -0.1443 0.059 Uiso 1 1 calc R . . P1 P 0.12489(6) 0.74825(8) 0.13624(5) 0.01800(17) Uani 1 1 d . . . C15 C 0.1388(3) 0.7090(3) 0.2490(2) 0.0244(7) Uani 1 1 d . . . H15A H 0.2111 0.6843 0.2693 0.029 Uiso 1 1 calc R . . H15B H 0.1246 0.7881 0.2801 0.029 Uiso 1 1 calc R . . C16 C 0.0696(3) 0.6003(3) 0.2720(2) 0.0275(8) Uani 1 1 d . . . H16A H 0.0820 0.5873 0.3337 0.041 Uiso 1 1 calc R . . H16B H 0.0848 0.5200 0.2438 0.041 Uiso 1 1 calc R . . H16C H -0.0025 0.6239 0.2534 0.041 Uiso 1 1 calc R . . C17 C 0.1963(3) 0.9009(3) 0.1418(2) 0.0243(8) Uani 1 1 d . . . H17A H 0.1648 0.9620 0.1778 0.029 Uiso 1 1 calc R . . H17B H 0.2674 0.8842 0.1705 0.029 Uiso 1 1 calc R . . C18 C 0.2010(3) 0.9661(3) 0.0575(2) 0.0309(8) Uani 1 1 d . . . H18A H 0.2419 1.0456 0.0672 0.046 Uiso 1 1 calc R . . H18B H 0.1314 0.9877 0.0295 0.046 Uiso 1 1 calc R . . H18C H 0.2329 0.9073 0.0213 0.046 Uiso 1 1 calc R . . C19 C -0.0095(2) 0.7981(3) 0.1057(2) 0.0247(7) Uani 1 1 d . . . H19A H -0.0159 0.8446 0.0509 0.030 Uiso 1 1 calc R . . H19B H -0.0520 0.7189 0.0957 0.030 Uiso 1 1 calc R . . C20 C -0.0551(3) 0.8839(3) 0.1680(2) 0.0259(8) Uani 1 1 d . . . H20A H -0.1265 0.9045 0.1444 0.039 Uiso 1 1 calc R . . H20B H -0.0153 0.9642 0.1775 0.039 Uiso 1 1 calc R . . H20C H -0.0527 0.8380 0.2219 0.039 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01065(7) 0.01799(7) 0.01535(8) 0.00009(4) 0.00012(5) -0.00059(4) I1 0.01273(12) 0.03288(13) 0.02189(12) -0.00227(8) -0.00198(9) 0.00039(8) B1 0.0125(18) 0.0175(16) 0.0186(19) -0.0034(14) 0.0002(14) -0.0020(13) N1 0.0146(14) 0.0186(13) 0.0224(15) 0.0020(11) 0.0006(11) -0.0021(10) C5 0.0243(19) 0.0293(18) 0.028(2) 0.0089(15) -0.0011(15) -0.0069(14) C6 0.0172(17) 0.0216(16) 0.0231(18) 0.0040(13) -0.0034(13) 0.0016(12) P2 0.0177(4) 0.0252(4) 0.0234(5) -0.0039(3) 0.0061(4) -0.0030(3) C8 0.028(2) 0.081(3) 0.023(2) -0.014(2) 0.0044(17) -0.011(2) C9 0.056(3) 0.078(3) 0.028(2) -0.013(2) 0.015(2) -0.002(2) C10 0.054(3) 0.023(2) 0.072(3) -0.0059(19) 0.038(3) -0.0046(18) C11 0.057(3) 0.040(3) 0.086(4) -0.006(2) 0.028(3) 0.006(2) C12 0.0176(18) 0.0282(17) 0.0283(19) -0.0014(14) 0.0083(14) -0.0024(13) C13 0.038(2) 0.034(2) 0.050(3) 0.0035(18) 0.017(2) -0.0083(17) P1 0.0142(4) 0.0206(4) 0.0185(4) -0.0016(3) 0.0008(3) -0.0010(3) C15 0.0196(18) 0.0340(19) 0.0190(17) -0.0040(14) 0.0015(14) 0.0002(14) C16 0.027(2) 0.032(2) 0.0228(19) 0.0022(14) 0.0034(15) 0.0027(14) C17 0.0193(18) 0.0226(17) 0.030(2) -0.0050(13) 0.0017(15) -0.0026(12) C18 0.031(2) 0.0228(18) 0.038(2) 0.0014(15) 0.0035(17) -0.0043(14) C19 0.0152(17) 0.0277(17) 0.0306(19) -0.0054(14) 0.0016(14) 0.0014(13) C20 0.023(2) 0.0241(18) 0.031(2) -0.0013(14) 0.0055(16) 0.0056(13) _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 B1 2.091(4) . ? Pt1 P1 2.2997(8) . ? Pt1 P2 2.3006(9) . ? Pt1 I1 2.8260(4) . ? B1 N1 1.424(5) . ? B1 B1 1.783(7) 3_565 ? N1 C6 1.449(4) . ? N1 C5 1.475(4) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? P2 C8 1.824(4) . ? P2 C12 1.827(3) . ? P2 C10 1.853(4) . ? C8 C9 1.489(5) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.491(6) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C13 1.521(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? P1 C15 1.826(3) . ? P1 C17 1.832(3) . ? P1 C19 1.835(3) . ? C15 C16 1.530(5) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.517(5) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.529(5) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 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 B1 Pt1 P1 90.82(10) . . ? B1 Pt1 P2 93.33(10) . . ? P1 Pt1 P2 167.10(3) . . ? B1 Pt1 I1 169.26(10) . . ? P1 Pt1 I1 88.10(2) . . ? P2 Pt1 I1 90.04(2) . . ? N1 B1 B1 122.8(3) . 3_565 ? N1 B1 Pt1 117.2(2) . . ? B1 B1 Pt1 120.0(3) 3_565 . ? B1 N1 C6 128.3(3) . . ? B1 N1 C5 123.8(3) . . ? C6 N1 C5 107.5(2) . . ? N1 C5 H5A 109.5 . . ? N1 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? N1 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N1 C6 H6A 109.5 . . ? N1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 P2 C12 103.72(18) . . ? C8 P2 C10 106.1(2) . . ? C12 P2 C10 103.32(18) . . ? C8 P2 Pt1 117.42(14) . . ? C12 P2 Pt1 112.57(12) . . ? C10 P2 Pt1 112.38(14) . . ? C9 C8 P2 121.2(3) . . ? C9 C8 H8A 107.0 . . ? P2 C8 H8A 107.0 . . ? C9 C8 H8B 107.0 . . ? P2 C8 H8B 107.0 . . ? H8A C8 H8B 106.8 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 P2 121.2(3) . . ? C11 C10 H10A 107.0 . . ? P2 C10 H10A 107.0 . . ? C11 C10 H10B 107.0 . . ? P2 C10 H10B 107.0 . . ? H10A C10 H10B 106.8 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C13 C12 P2 113.5(2) . . ? C13 C12 H12A 108.9 . . ? P2 C12 H12A 108.9 . . ? C13 C12 H12B 108.9 . . ? P2 C12 H12B 108.9 . . ? H12A C12 H12B 107.7 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 P1 C17 100.12(16) . . ? C15 P1 C19 105.10(16) . . ? C17 P1 C19 103.87(16) . . ? C15 P1 Pt1 118.00(11) . . ? C17 P1 Pt1 111.75(12) . . ? C19 P1 Pt1 115.98(11) . . ? C16 C15 P1 115.7(2) . . ? C16 C15 H15A 108.4 . . ? P1 C15 H15A 108.4 . . ? C16 C15 H15B 108.4 . . ? P1 C15 H15B 108.4 . . ? H15A C15 H15B 107.4 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 P1 115.8(2) . . ? C18 C17 H17A 108.3 . . ? P1 C17 H17A 108.3 . . ? C18 C17 H17B 108.3 . . ? P1 C17 H17B 108.3 . . ? H17A C17 H17B 107.4 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 P1 117.2(2) . . ? C20 C19 H19A 108.0 . . ? P1 C19 H19A 108.0 . . ? C20 C19 H19B 108.0 . . ? P1 C19 H19B 108.0 . . ? H19A C19 H19B 107.2 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 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 P1 Pt1 B1 N1 83.2(2) . . . . ? P2 Pt1 B1 N1 -84.6(2) . . . . ? I1 Pt1 B1 N1 167.3(3) . . . . ? P1 Pt1 B1 B1 -95.8(3) . . . 3_565 ? P2 Pt1 B1 B1 96.4(3) . . . 3_565 ? I1 Pt1 B1 B1 -11.7(8) . . . 3_565 ? B1 B1 N1 C6 9.9(6) 3_565 . . . ? Pt1 B1 N1 C6 -169.1(2) . . . . ? B1 B1 N1 C5 -178.9(3) 3_565 . . . ? Pt1 B1 N1 C5 2.1(4) . . . . ? B1 Pt1 P2 C8 23.8(2) . . . . ? P1 Pt1 P2 C8 -84.7(2) . . . . ? I1 Pt1 P2 C8 -166.37(17) . . . . ? B1 Pt1 P2 C12 144.16(16) . . . . ? P1 Pt1 P2 C12 35.6(2) . . . . ? I1 Pt1 P2 C12 -46.04(13) . . . . ? B1 Pt1 P2 C10 -99.68(19) . . . . ? P1 Pt1 P2 C10 151.8(2) . . . . ? I1 Pt1 P2 C10 70.13(17) . . . . ? C12 P2 C8 C9 32.3(5) . . . . ? C10 P2 C8 C9 -76.2(4) . . . . ? Pt1 P2 C8 C9 157.2(4) . . . . ? C8 P2 C10 C11 55.9(4) . . . . ? C12 P2 C10 C11 -52.8(4) . . . . ? Pt1 P2 C10 C11 -174.4(4) . . . . ? C8 P2 C12 C13 73.4(3) . . . . ? C10 P2 C12 C13 -176.0(3) . . . . ? Pt1 P2 C12 C13 -54.6(3) . . . . ? B1 Pt1 P1 C15 114.37(16) . . . . ? P2 Pt1 P1 C15 -136.82(17) . . . . ? I1 Pt1 P1 C15 -54.95(13) . . . . ? B1 Pt1 P1 C17 -130.39(16) . . . . ? P2 Pt1 P1 C17 -21.6(2) . . . . ? I1 Pt1 P1 C17 60.30(13) . . . . ? B1 Pt1 P1 C19 -11.60(16) . . . . ? P2 Pt1 P1 C19 97.21(19) . . . . ? I1 Pt1 P1 C19 179.08(13) . . . . ? C17 P1 C15 C16 167.6(3) . . . . ? C19 P1 C15 C16 60.2(3) . . . . ? Pt1 P1 C15 C16 -70.9(3) . . . . ? C15 P1 C17 C18 -179.4(3) . . . . ? C19 P1 C17 C18 -70.9(3) . . . . ? Pt1 P1 C17 C18 54.9(3) . . . . ? C15 P1 C19 C20 41.2(3) . . . . ? C17 P1 C19 C20 -63.5(3) . . . . ? Pt1 P1 C19 C20 173.4(2) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.352 _refine_diff_density_min -0.785 _refine_diff_density_rms 0.112 data_CCDC-898501 _database_code_depnum_ccdc_archive 'CCDC 898501' #TrackingRef 'CCDC-898501.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C16 H42 B2 I2 N2 P2 Pt' _chemical_formula_sum 'C16 H42 B2 I2 N2 P2 Pt' _chemical_formula_weight 794.97 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' B B 0.0013 0.0007 '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' 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 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.868(15) _cell_length_b 11.209(10) _cell_length_c 16.361(14) _cell_angle_alpha 90.00 _cell_angle_beta 113.295(10) _cell_angle_gamma 90.00 _cell_volume 2841(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 7783 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 25.95 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.858 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1504 _exptl_absorpt_coefficient_mu 7.228 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4823 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_process_details 'Sadabs 2008/1 (Bruker 2008)' _exptl_special_details ; The crystal was immersed in a film of perfluoropolyether oil, mounted on a a glass fiber and transferred to stream of cold nitrogen. ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART-APEX' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27485 _diffrn_reflns_av_R_equivalents 0.0516 _diffrn_reflns_av_sigmaI/netI 0.0399 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 26.06 _reflns_number_total 5550 _reflns_number_gt 4918 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Smart NT ver. 5.63 (Bruker AXS)' _computing_cell_refinement 'Saint+ NT ver. 7.68A (Bruker AXS)' _computing_data_reduction 'Saint+ NT ver. 7.68A (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP ver. 5.1 (Bruker AXS, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0298P)^2^+3.4039P] 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 5550 _refine_ls_number_parameters 230 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0443 _refine_ls_R_factor_gt 0.0374 _refine_ls_wR_factor_ref 0.0793 _refine_ls_wR_factor_gt 0.0767 _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_restrained_S_all 1.133 _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 0.206891(15) 0.843953(19) 0.264057(15) 0.02581(8) Uani 1 1 d . . . I1 I 0.11302(3) 0.87163(4) 0.37072(3) 0.04274(13) Uani 1 1 d . . . P1 P 0.13305(11) 0.66918(14) 0.20948(11) 0.0303(3) Uani 1 1 d . . . I2 I 0.45057(3) 0.80310(5) 0.40503(4) 0.06129(16) Uani 1 1 d . . . P2 P 0.25882(11) 1.03698(14) 0.30413(11) 0.0332(4) Uani 1 1 d . . . B1 B 0.2908(5) 0.8142(7) 0.2020(5) 0.0350(17) Uani 1 1 d . . . N1 N 0.2791(4) 0.8547(5) 0.1169(4) 0.0377(13) Uani 1 1 d . . . C11 C 0.1995(5) 0.9149(6) 0.0551(4) 0.0464(17) Uani 1 1 d . . . H11A H 0.1587 0.9233 0.0839 0.070 Uiso 1 1 calc R . . H11B H 0.1731 0.8671 0.0009 0.070 Uiso 1 1 calc R . . H11C H 0.2142 0.9940 0.0398 0.070 Uiso 1 1 calc R . . C12 C 0.3434(5) 0.8445(7) 0.0777(5) 0.059(2) Uani 1 1 d . . . H12A H 0.3565 0.9240 0.0614 0.088 Uiso 1 1 calc R . . H12B H 0.3204 0.7943 0.0244 0.088 Uiso 1 1 calc R . . H12C H 0.3962 0.8084 0.1210 0.088 Uiso 1 1 calc R . . B2 B 0.3793(5) 0.7311(7) 0.2674(5) 0.0387(18) Uani 1 1 d . . . N2 N 0.4103(4) 0.6211(5) 0.2514(5) 0.0520(16) Uani 1 1 d . . . C21 C 0.4765(5) 0.5444(7) 0.3160(7) 0.074(3) Uani 1 1 d . . . H21A H 0.5239 0.5939 0.3558 0.111 Uiso 1 1 calc R . . H21B H 0.4987 0.4883 0.2842 0.111 Uiso 1 1 calc R . . H21C H 0.4508 0.4998 0.3510 0.111 Uiso 1 1 calc R . . C22 C 0.3769(5) 0.5681(8) 0.1605(6) 0.069(3) Uani 1 1 d . . . H22A H 0.3312 0.6191 0.1196 0.104 Uiso 1 1 calc R . . H22B H 0.3535 0.4885 0.1621 0.104 Uiso 1 1 calc R . . H22C H 0.4240 0.5618 0.1399 0.104 Uiso 1 1 calc R . . C31 C 0.0159(4) 0.6933(7) 0.1577(5) 0.0515(19) Uani 1 1 d . . . H31A H -0.0124 0.6164 0.1333 0.062 Uiso 1 1 calc R . . H31B H -0.0040 0.7182 0.2045 0.062 Uiso 1 1 calc R . . C32 C -0.0140(6) 0.7862(8) 0.0834(6) 0.084(3) Uani 1 1 d . . . H32A H -0.0770 0.7932 0.0598 0.127 Uiso 1 1 calc R . . H32B H 0.0037 0.7615 0.0356 0.127 Uiso 1 1 calc R . . H32C H 0.0122 0.8635 0.1070 0.127 Uiso 1 1 calc R . . C41 C 0.1454(5) 0.5547(6) 0.2942(4) 0.0449(18) Uani 1 1 d . . . H41A H 0.1247 0.5875 0.3385 0.054 Uiso 1 1 calc R . . H41B H 0.1086 0.4854 0.2653 0.054 Uiso 1 1 calc R . . C42 C 0.2380(6) 0.5126(7) 0.3421(5) 0.064(2) Uani 1 1 d . . . H42A H 0.2406 0.4520 0.3863 0.096 Uiso 1 1 calc R . . H42B H 0.2746 0.5804 0.3721 0.096 Uiso 1 1 calc R . . H42C H 0.2584 0.4782 0.2989 0.096 Uiso 1 1 calc R . . C51 C 0.1580(5) 0.5887(6) 0.1250(5) 0.0475(19) Uani 1 1 d . . . H51A H 0.1408 0.6399 0.0715 0.057 Uiso 1 1 calc R . . H51B H 0.2214 0.5786 0.1479 0.057 Uiso 1 1 calc R . . C52 C 0.1165(5) 0.4658(6) 0.0957(5) 0.0515(19) Uani 1 1 d . . . H52A H 0.1352 0.4326 0.0508 0.077 Uiso 1 1 calc R . . H52B H 0.0535 0.4739 0.0704 0.077 Uiso 1 1 calc R . . H52C H 0.1343 0.4123 0.1473 0.077 Uiso 1 1 calc R . . C61 C 0.1693(4) 1.1462(6) 0.2662(5) 0.0415(16) Uani 1 1 d . . . H61A H 0.1334 1.1342 0.3010 0.050 Uiso 1 1 calc R . . H61B H 0.1939 1.2276 0.2792 0.050 Uiso 1 1 calc R . . C62 C 0.1119(5) 1.1382(7) 0.1683(5) 0.062(2) Uani 1 1 d . . . H62A H 0.0662 1.1984 0.1534 0.093 Uiso 1 1 calc R . . H62B H 0.0859 1.0586 0.1548 0.093 Uiso 1 1 calc R . . H62C H 0.1464 1.1525 0.1330 0.093 Uiso 1 1 calc R . . C71 C 0.3356(5) 1.0944(6) 0.2593(5) 0.0479(18) Uani 1 1 d . . . H71A H 0.3856 1.0393 0.2783 0.057 Uiso 1 1 calc R . . H71B H 0.3074 1.0898 0.1936 0.057 Uiso 1 1 calc R . . C72 C 0.3708(6) 1.2210(7) 0.2838(7) 0.078(3) Uani 1 1 d . . . H72A H 0.4109 1.2387 0.2554 0.117 Uiso 1 1 calc R . . H72B H 0.4012 1.2273 0.3485 0.117 Uiso 1 1 calc R . . H72C H 0.3229 1.2780 0.2631 0.117 Uiso 1 1 calc R . . C81 C 0.3136(5) 1.0630(6) 0.4259(5) 0.0519(19) Uani 1 1 d . . . H81A H 0.3026 0.9926 0.4564 0.062 Uiso 1 1 calc R . . H81B H 0.3765 1.0654 0.4410 0.062 Uiso 1 1 calc R . . C82 C 0.2907(6) 1.1730(8) 0.4659(5) 0.067(2) Uani 1 1 d . . . H82A H 0.3247 1.1740 0.5303 0.101 Uiso 1 1 calc R . . H82B H 0.2291 1.1715 0.4543 0.101 Uiso 1 1 calc R . . H82C H 0.3036 1.2446 0.4391 0.101 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02761(13) 0.02470(12) 0.02552(13) -0.00069(9) 0.01094(10) -0.00075(9) I1 0.0596(3) 0.0359(2) 0.0471(3) 0.00019(19) 0.0364(2) 0.0032(2) P1 0.0363(9) 0.0277(8) 0.0288(8) -0.0023(6) 0.0150(7) -0.0067(7) I2 0.0450(3) 0.0714(4) 0.0535(3) -0.0039(3) 0.0045(3) 0.0061(3) P2 0.0338(9) 0.0275(8) 0.0375(9) -0.0031(7) 0.0130(8) -0.0020(7) B1 0.029(4) 0.036(4) 0.044(4) -0.014(3) 0.019(3) -0.011(3) N1 0.041(3) 0.042(3) 0.033(3) -0.006(2) 0.017(3) -0.007(3) C11 0.058(5) 0.047(4) 0.036(4) 0.003(3) 0.020(4) -0.005(4) C12 0.062(5) 0.078(6) 0.056(5) -0.009(4) 0.045(4) -0.014(4) B2 0.034(4) 0.039(4) 0.051(5) -0.004(4) 0.025(4) -0.006(3) N2 0.043(4) 0.042(3) 0.078(5) -0.004(3) 0.031(4) 0.003(3) C21 0.057(5) 0.049(5) 0.119(8) 0.019(5) 0.038(6) 0.018(4) C22 0.061(6) 0.064(6) 0.096(7) -0.021(5) 0.046(5) 0.007(4) C31 0.035(4) 0.056(5) 0.056(5) -0.012(4) 0.010(4) -0.012(3) C32 0.050(5) 0.068(6) 0.087(7) 0.021(5) -0.024(5) -0.005(5) C41 0.073(5) 0.032(4) 0.035(4) -0.001(3) 0.028(4) -0.004(3) C42 0.089(7) 0.044(4) 0.049(5) 0.008(4) 0.016(5) 0.010(4) C51 0.064(5) 0.046(4) 0.044(4) -0.019(3) 0.033(4) -0.019(4) C52 0.069(5) 0.040(4) 0.049(4) -0.016(3) 0.028(4) -0.014(4) C61 0.044(4) 0.033(4) 0.049(4) 0.000(3) 0.019(3) -0.002(3) C62 0.060(5) 0.042(4) 0.065(6) 0.010(4) 0.006(4) 0.018(4) C71 0.046(4) 0.041(4) 0.063(5) -0.007(4) 0.029(4) -0.010(3) C72 0.075(6) 0.051(5) 0.133(9) -0.021(5) 0.068(7) -0.024(5) C81 0.059(5) 0.043(4) 0.044(4) -0.015(3) 0.010(4) -0.004(4) C82 0.072(6) 0.075(6) 0.044(5) -0.021(4) 0.012(4) 0.008(5) _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 B1 2.069(7) . ? Pt1 P1 2.304(2) . ? Pt1 P2 2.329(2) . ? Pt1 I1 2.7990(18) . ? P1 C51 1.833(7) . ? P1 C31 1.836(7) . ? P1 C41 1.839(7) . ? I2 B2 2.242(8) . ? P2 C71 1.839(7) . ? P2 C61 1.850(7) . ? P2 C81 1.858(7) . ? B1 N1 1.402(10) . ? B1 B2 1.725(11) . ? N1 C12 1.467(8) . ? N1 C11 1.486(9) . ? B2 N2 1.404(9) . ? N2 C21 1.472(10) . ? N2 C22 1.491(10) . ? C31 C32 1.528(11) . ? C41 C42 1.520(11) . ? C51 C52 1.534(9) . ? C61 C62 1.512(10) . ? C71 C72 1.529(10) . ? C81 C82 1.515(10) . ? 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 B1 Pt1 P1 92.4(2) . . ? B1 Pt1 P2 91.9(2) . . ? P1 Pt1 P2 169.95(6) . . ? B1 Pt1 I1 171.5(2) . . ? P1 Pt1 I1 89.05(6) . . ? P2 Pt1 I1 87.94(5) . . ? C51 P1 C31 104.5(4) . . ? C51 P1 C41 103.5(3) . . ? C31 P1 C41 103.3(3) . . ? C51 P1 Pt1 117.4(2) . . ? C31 P1 Pt1 111.8(3) . . ? C41 P1 Pt1 114.7(2) . . ? C71 P2 C61 104.2(3) . . ? C71 P2 C81 104.0(4) . . ? C61 P2 C81 104.4(3) . . ? C71 P2 Pt1 117.3(2) . . ? C61 P2 Pt1 110.8(2) . . ? C81 P2 Pt1 114.8(2) . . ? N1 B1 B2 122.6(6) . . ? N1 B1 Pt1 125.4(5) . . ? B2 B1 Pt1 112.0(5) . . ? B1 N1 C12 124.9(6) . . ? B1 N1 C11 123.9(6) . . ? C12 N1 C11 111.3(6) . . ? N2 B2 B1 130.8(7) . . ? N2 B2 I2 114.3(5) . . ? B1 B2 I2 114.7(5) . . ? B2 N2 C21 127.7(7) . . ? B2 N2 C22 120.9(7) . . ? C21 N2 C22 111.3(6) . . ? C32 C31 P1 115.0(6) . . ? C42 C41 P1 113.1(5) . . ? C52 C51 P1 117.7(5) . . ? C62 C61 P2 114.3(5) . . ? C72 C71 P2 118.8(5) . . ? C82 C81 P2 119.2(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 B1 Pt1 P1 C51 -9.6(4) . . . . ? P2 Pt1 P1 C51 106.1(4) . . . . ? I1 Pt1 P1 C51 178.7(3) . . . . ? B1 Pt1 P1 C31 -130.5(4) . . . . ? P2 Pt1 P1 C31 -14.7(5) . . . . ? I1 Pt1 P1 C31 57.9(3) . . . . ? B1 Pt1 P1 C41 112.3(4) . . . . ? P2 Pt1 P1 C41 -132.0(4) . . . . ? I1 Pt1 P1 C41 -59.4(3) . . . . ? B1 Pt1 P2 C71 7.2(4) . . . . ? P1 Pt1 P2 C71 -108.6(4) . . . . ? I1 Pt1 P2 C71 178.7(3) . . . . ? B1 Pt1 P2 C61 126.5(3) . . . . ? P1 Pt1 P2 C61 10.7(4) . . . . ? I1 Pt1 P2 C61 -62.0(3) . . . . ? B1 Pt1 P2 C81 -115.5(4) . . . . ? P1 Pt1 P2 C81 128.7(4) . . . . ? I1 Pt1 P2 C81 56.0(3) . . . . ? P1 Pt1 B1 N1 91.7(6) . . . . ? P2 Pt1 B1 N1 -79.3(6) . . . . ? P1 Pt1 B1 B2 -88.0(4) . . . . ? P2 Pt1 B1 B2 101.0(4) . . . . ? B2 B1 N1 C12 -7.5(10) . . . . ? Pt1 B1 N1 C12 172.9(5) . . . . ? B2 B1 N1 C11 173.1(6) . . . . ? Pt1 B1 N1 C11 -6.6(9) . . . . ? N1 B1 B2 N2 -58.2(10) . . . . ? Pt1 B1 B2 N2 121.5(7) . . . . ? N1 B1 B2 I2 127.4(6) . . . . ? Pt1 B1 B2 I2 -52.9(5) . . . . ? B1 B2 N2 C21 -167.5(7) . . . . ? I2 B2 N2 C21 6.9(9) . . . . ? B1 B2 N2 C22 12.8(11) . . . . ? I2 B2 N2 C22 -172.8(5) . . . . ? C51 P1 C31 C32 -72.1(7) . . . . ? C41 P1 C31 C32 179.9(6) . . . . ? Pt1 P1 C31 C32 55.9(7) . . . . ? C51 P1 C41 C42 66.9(6) . . . . ? C31 P1 C41 C42 175.7(5) . . . . ? Pt1 P1 C41 C42 -62.3(5) . . . . ? C31 P1 C51 C52 -61.9(7) . . . . ? C41 P1 C51 C52 46.0(7) . . . . ? Pt1 P1 C51 C52 173.5(5) . . . . ? C71 P2 C61 C62 73.8(6) . . . . ? C81 P2 C61 C62 -177.3(6) . . . . ? Pt1 P2 C61 C62 -53.2(6) . . . . ? C61 P2 C71 C72 56.9(7) . . . . ? C81 P2 C71 C72 -52.2(7) . . . . ? Pt1 P2 C71 C72 179.7(6) . . . . ? C71 P2 C81 C82 97.4(7) . . . . ? C61 P2 C81 C82 -11.5(8) . . . . ? Pt1 P2 C81 C82 -133.0(6) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.392 _refine_diff_density_min -0.893 _refine_diff_density_rms 0.142