# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 loop_ _publ_author_name _publ_author_address H.Braunschweig ; Institut fuer Anorganische Chemie Universitaet Wuerzburg Am Hubland D-97074 Wuerzburg, Germany ; A.Schneider ; Institut fuer Anorganische Chemie Universitaet Wuerzburg Am Hubland D-97074 Wuerzburg, Germany ; K.Radacki ; Institut fuer Anorganische Chemie Universitaet Wuerzburg Am Hubland D-97074 Wuerzburg, Germany ; _publ_contact_author_name 'Braunschweig, Holger' _publ_contact_author_email h.braunschweig@mail.uni-wuerzburg.de _publ_section_title ; Reactivity of an Oxoboryl Complex toward Fluorinated Aryl Boron Reagents ; _publ_contact_author_address ; Institut fuer Anorganische Chemie Universitaet Wuerzburg Am Hubland 97074 Wuerzburg, Germany ; _publ_contact_author_fax +49-931-8884623 _publ_contact_author_phone +49-931-8885260 _publ_contact_letter ; ? ; _publ_requested_category ? _publ_requested_coeditor_name ? # Attachment '3-kr472.cif' data_kr472 _database_code_depnum_ccdc_archive 'CCDC 777642' _publ_section_abstract ; We have extended the reactivity patterns of oxoboryl complexes inter alia leading to the unprecedented B=O species trans-[(Cy3P)2(MeCN)Pt(B=O)] [B{C6H3 3,5-(CF3)2}4] (Cy = cyclohexyl) and trans [(Cy3P)2BrPt{B=OB(C6F5)3}], which were synthesized and fully characterized. Structural and IR data indicate a significant alteration in the B=O bond strength underlining the novel oxoboryl complexes' close relationship with the well investigated and valuable class of carbonyl complexes. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C38 H69 B N O P2 Pt, C32 H12 B F24, 0.5(C H2 Cl2)' _chemical_formula_sum 'C70.50 H82 B2 Cl F24 N O P2 Pt' _chemical_formula_weight 1729.47 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Cl Cl 0.1484 0.1585 '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 13.2444(10) _cell_length_b 17.0408(14) _cell_length_c 19.2096(17) _cell_angle_alpha 113.808(3) _cell_angle_beta 90.612(3) _cell_angle_gamma 109.200(3) _cell_volume 3694.0(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9644 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 25.62 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.555 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1742 _exptl_absorpt_coefficient_mu 2.082 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6142 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details 'Sadabs 2008/1 (Brucker 2008)' _exptl_special_details ; The crystal was immersed in a film of perfluoropolyether oil, mounted on a polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold nitrogen (Oxford Cryostream 700). ; _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 APEX-II CCD' _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 135969 _diffrn_reflns_av_R_equivalents 0.0605 _diffrn_reflns_av_sigmaI/netI 0.0369 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.40 _diffrn_reflns_theta_max 26.79 _reflns_number_total 15421 _reflns_number_gt 13681 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 2008.3 (Bruker AXS)' _computing_cell_refinement 'Saint+ ver. 7.53A (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.53A (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. PLAT213_ALERT_2_A Atom F27# has ADP max/min Ratio ..... 5.20 prola PLAT213_ALERT_2_A Atom F18# has ADP max/min Ratio ..... 5.30 prola PLAT220_ALERT_2_A Large Non-Solvent F Ueq(max)/Ueq(min) ... 5.88 Ratio PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C8_10 PLAT213_ALERT_2_B Atom F16# has ADP max/min Ratio ..... 4.60 prola PLAT213_ALERT_2_C Atom F17# has ADP max/min Ratio ..... 3.40 prola The ellipsoids on one of Arf = C5H3(CF)3 groups indicate that at the same time the whole phenyl-ring makes small movment in the plain and additionally the CF3-groups rotates areound C(Ar)-C(F3) bond. One could improve "the quality" of this ADPs via four-fold dissorder. However that would introduce huge amount of additional parameters with small influence on quality of Pt-species (the BArf4 is non coordinating anion and as such is structurally not interesting). ; _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^)+(0.0388P)^2^+7.8666P] 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 15421 _refine_ls_number_parameters 957 _refine_ls_number_restraints 330 _refine_ls_R_factor_all 0.0430 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.0892 _refine_ls_wR_factor_gt 0.0852 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.057 _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 0.693111(10) 0.847172(8) 0.871594(7) 0.02210(5) Uani 1 1 d . . . B1 B 0.5865(4) 0.8743(3) 0.9394(3) 0.0363(10) Uani 1 1 d . . . O1 O 0.5227(3) 0.8910(2) 0.98137(19) 0.0485(8) Uani 1 1 d . . . N1 N 0.8111(3) 0.8243(2) 0.80250(18) 0.0285(7) Uani 1 1 d . . . C2 C 0.8766(3) 0.8210(3) 0.7655(2) 0.0353(9) Uani 1 1 d . . . C3 C 0.9626(4) 0.8217(4) 0.7186(3) 0.0606(14) Uani 1 1 d . . . H3A H 0.9756 0.8716 0.7028 0.091 Uiso 1 1 calc R . . H3B H 0.9407 0.7626 0.6727 0.091 Uiso 1 1 calc R . . H3C H 1.0292 0.8312 0.7488 0.091 Uiso 1 1 calc R . . P1 P 0.62398(7) 0.69671(6) 0.85986(5) 0.02122(18) Uani 1 1 d . . . C1_1 C 0.5636(3) 0.6883(2) 0.94395(19) 0.0243(7) Uani 1 1 d . . . H1_1 H 0.5035 0.7122 0.9464 0.029 Uiso 1 1 calc R . . C2_1 C 0.6400(3) 0.7521(3) 1.0211(2) 0.0338(9) Uani 1 1 d . . . H2A_1 H 0.6995 0.7300 1.0244 0.041 Uiso 1 1 calc R . . H2B_1 H 0.6723 0.8151 1.0246 0.041 Uiso 1 1 calc R . . C3_1 C 0.5781(3) 0.7542(3) 1.0881(2) 0.0409(10) Uani 1 1 d . . . H3A_1 H 0.6288 0.7937 1.1376 0.049 Uiso 1 1 calc R . . H3B_1 H 0.5224 0.7810 1.0873 0.049 Uiso 1 1 calc R . . C4_1 C 0.5239(4) 0.6576(3) 1.0823(2) 0.0428(11) Uani 1 1 d . . . H4A_1 H 0.4820 0.6601 1.1250 0.051 Uiso 1 1 calc R . . H4B_1 H 0.5800 0.6329 1.0875 0.051 Uiso 1 1 calc R . . C5_1 C 0.4482(3) 0.5939(3) 1.0053(2) 0.0355(9) Uani 1 1 d . . . H5A_1 H 0.3885 0.6157 1.0020 0.043 Uiso 1 1 calc R . . H5B_1 H 0.4161 0.5310 1.0021 0.043 Uiso 1 1 calc R . . C6_1 C 0.5094(3) 0.5910(3) 0.9375(2) 0.0299(8) Uani 1 1 d . . . H6A_1 H 0.5650 0.5640 0.9378 0.036 Uiso 1 1 calc R . . H6B_1 H 0.4582 0.5518 0.8882 0.036 Uiso 1 1 calc R . . C1_2 C 0.5131(3) 0.6218(2) 0.77719(19) 0.0226(7) Uani 1 1 d . . . H1_2 H 0.4936 0.5575 0.7716 0.027 Uiso 1 1 calc R . . C2_2 C 0.4105(3) 0.6453(3) 0.7888(2) 0.0297(8) Uani 1 1 d . . . H2A_2 H 0.3866 0.6427 0.8368 0.036 Uiso 1 1 calc R . . H2B_2 H 0.4265 0.7087 0.7943 0.036 Uiso 1 1 calc R . . C3_2 C 0.3200(3) 0.5777(3) 0.7204(2) 0.0325(8) Uani 1 1 d . . . H3A_2 H 0.2999 0.5150 0.7177 0.039 Uiso 1 1 calc R . . H3B_2 H 0.2553 0.5951 0.7280 0.039 Uiso 1 1 calc R . . C4_2 C 0.3551(3) 0.5769(3) 0.6450(2) 0.0340(9) Uani 1 1 d . . . H4A_2 H 0.3679 0.6378 0.6455 0.041 Uiso 1 1 calc R . . H4B_2 H 0.2965 0.5301 0.6014 0.041 Uiso 1 1 calc R . . C5_2 C 0.4585(3) 0.5554(3) 0.6338(2) 0.0309(8) Uani 1 1 d . . . H5A_2 H 0.4821 0.5586 0.5860 0.037 Uiso 1 1 calc R . . H5B_2 H 0.4433 0.4919 0.6278 0.037 Uiso 1 1 calc R . . C6_2 C 0.5495(3) 0.6229(2) 0.7021(2) 0.0283(8) Uani 1 1 d . . . H6A_2 H 0.5693 0.6857 0.7054 0.034 Uiso 1 1 calc R . . H6B_2 H 0.6143 0.6055 0.6944 0.034 Uiso 1 1 calc R . . C1_3 C 0.7275(3) 0.6438(2) 0.8380(2) 0.0275(8) Uani 1 1 d . . . H1_3 H 0.7582 0.6587 0.7956 0.033 Uiso 1 1 calc R . . C2_3 C 0.6907(4) 0.5390(3) 0.8041(2) 0.0376(9) Uani 1 1 d . . . H2A_3 H 0.6300 0.5104 0.7606 0.045 Uiso 1 1 calc R . . H2B_3 H 0.6651 0.5178 0.8439 0.045 Uiso 1 1 calc R . . C3_3 C 0.7870(4) 0.5103(3) 0.7755(2) 0.0405(10) Uani 1 1 d . . . H3A_3 H 0.7646 0.4427 0.7558 0.049 Uiso 1 1 calc R . . H3B_3 H 0.8072 0.5264 0.7322 0.049 Uiso 1 1 calc R . . C4_3 C 0.8838(4) 0.5560(4) 0.8377(3) 0.0545(13) Uani 1 1 d . . . H4A_3 H 0.9450 0.5396 0.8155 0.065 Uiso 1 1 calc R . . H4B_3 H 0.8669 0.5328 0.8775 0.065 Uiso 1 1 calc R . . C5_3 C 0.9175(4) 0.6600(3) 0.8754(3) 0.0517(12) Uani 1 1 d . . . H5A_3 H 0.9760 0.6863 0.9199 0.062 Uiso 1 1 calc R . . H5B_3 H 0.9469 0.6842 0.8379 0.062 Uiso 1 1 calc R . . C6_3 C 0.8245(3) 0.6909(3) 0.9029(2) 0.0348(9) Uani 1 1 d . . . H6A_3 H 0.8484 0.7585 0.9215 0.042 Uiso 1 1 calc R . . H6B_3 H 0.8027 0.6759 0.9465 0.042 Uiso 1 1 calc R . . P2 P 0.73857(7) 0.99719(6) 0.88338(5) 0.02080(18) Uani 1 1 d . . . C1_4 C 0.8727(3) 1.0421(2) 0.85674(19) 0.0219(7) Uani 1 1 d . . . H1_4 H 0.8750 0.9908 0.8080 0.026 Uiso 1 1 calc R . . C2_4 C 0.9666(3) 1.0604(2) 0.9156(2) 0.0271(8) Uani 1 1 d . . . H2A_4 H 0.9697 1.1119 0.9652 0.033 Uiso 1 1 calc R . . H2B_4 H 0.9537 1.0050 0.9247 0.033 Uiso 1 1 calc R . . C3_4 C 1.0744(3) 1.0843(3) 0.8870(2) 0.0315(8) Uani 1 1 d . . . H3A_4 H 1.1338 1.0987 0.9271 0.038 Uiso 1 1 calc R . . H3B_4 H 1.0739 1.0305 0.8402 0.038 Uiso 1 1 calc R . . C4_4 C 1.0948(3) 1.1661(3) 0.8685(2) 0.0318(8) Uani 1 1 d . . . H4A_4 H 1.1632 1.1779 0.8474 0.038 Uiso 1 1 calc R . . H4B_4 H 1.1031 1.2215 0.9166 0.038 Uiso 1 1 calc R . . C5_4 C 1.0021(3) 1.1493(3) 0.8103(2) 0.0272(8) Uani 1 1 d . . . H5A_4 H 1.0158 1.2052 0.8018 0.033 Uiso 1 1 calc R . . H5B_4 H 0.9992 1.0983 0.7604 0.033 Uiso 1 1 calc R . . C6_4 C 0.8934(3) 1.1251(2) 0.8376(2) 0.0251(7) Uani 1 1 d . . . H6A_4 H 0.8347 1.1102 0.7968 0.030 Uiso 1 1 calc R . . H6B_4 H 0.8928 1.1788 0.8841 0.030 Uiso 1 1 calc R . . C1_5 C 0.7302(3) 1.0775(2) 0.9803(2) 0.0266(8) Uani 1 1 d . . . H1_5 H 0.6514 1.0576 0.9842 0.032 Uiso 1 1 calc R . . C2_5 C 0.7645(4) 1.1785(3) 0.9958(2) 0.0412(10) Uani 1 1 d . . . H2A_5 H 0.7267 1.1837 0.9541 0.049 Uiso 1 1 calc R . . H2B_5 H 0.8435 1.2041 0.9965 0.049 Uiso 1 1 calc R . . C3_5 C 0.7369(4) 1.2335(3) 1.0735(3) 0.0578(14) Uani 1 1 d . . . H3A_5 H 0.7649 1.2995 1.0845 0.069 Uiso 1 1 calc R . . H3B_5 H 0.6571 1.2131 1.0699 0.069 Uiso 1 1 calc R . . C4_5 C 0.7838(4) 1.2223(4) 1.1387(3) 0.0645(17) Uani 1 1 d . . . H4A_5 H 0.8638 1.2519 1.1479 0.077 Uiso 1 1 calc R . . H4B_5 H 0.7573 1.2537 1.1862 0.077 Uiso 1 1 calc R . . C5_5 C 0.7536(4) 1.1231(4) 1.1219(2) 0.0509(13) Uani 1 1 d . . . H5A_5 H 0.6743 1.0954 1.1189 0.061 Uiso 1 1 calc R . . H5B_5 H 0.7898 1.1185 1.1647 0.061 Uiso 1 1 calc R . . C6_5 C 0.7860(3) 1.0691(3) 1.0462(2) 0.0385(10) Uani 1 1 d . . . H6A_5 H 0.7635 1.0036 1.0363 0.046 Uiso 1 1 calc R . . H6B_5 H 0.8657 1.0941 1.0496 0.046 Uiso 1 1 calc R . . C1_6 C 0.6414(3) 0.9961(2) 0.81343(19) 0.0236(7) Uani 1 1 d . . . H1_6 H 0.6688 1.0577 0.8125 0.028 Uiso 1 1 calc R . . C2_6 C 0.6390(3) 0.9238(3) 0.7328(2) 0.0298(8) Uani 1 1 d . . . H2A_6 H 0.7130 0.9376 0.7199 0.036 Uiso 1 1 calc R . . H2B_6 H 0.6149 0.8623 0.7327 0.036 Uiso 1 1 calc R . . C3_6 C 0.5626(3) 0.9221(3) 0.6716(2) 0.0379(9) Uani 1 1 d . . . H3A_6 H 0.5912 0.9811 0.6672 0.045 Uiso 1 1 calc R . . H3B_6 H 0.5590 0.8720 0.6209 0.045 Uiso 1 1 calc R . . C4_6 C 0.4489(3) 0.9072(3) 0.6923(2) 0.0399(10) Uani 1 1 d . . . H4A_6 H 0.4021 0.9105 0.6538 0.048 Uiso 1 1 calc R . . H4B_6 H 0.4169 0.8452 0.6910 0.048 Uiso 1 1 calc R . . C5_6 C 0.4530(3) 0.9799(3) 0.7723(2) 0.0363(9) Uani 1 1 d . . . H5A_6 H 0.3790 0.9681 0.7852 0.044 Uiso 1 1 calc R . . H5B_6 H 0.4797 1.0414 0.7723 0.044 Uiso 1 1 calc R . . C6_6 C 0.5271(3) 0.9794(3) 0.8333(2) 0.0306(8) Uani 1 1 d . . . H6A_6 H 0.4982 0.9192 0.8358 0.037 Uiso 1 1 calc R . . H6B_6 H 0.5294 1.0281 0.8845 0.037 Uiso 1 1 calc R . . B2 B 1.0124(3) 0.7072(2) 0.3803(2) 0.0180(7) Uani 1 1 d . . . C1_7 C 1.0794(3) 0.8158(2) 0.43746(18) 0.0190(6) Uani 1 1 d . . . C2_7 C 1.0961(3) 0.8844(2) 0.41214(19) 0.0192(7) Uani 1 1 d . . . H2_7 H 1.0748 0.8671 0.3591 0.023 Uiso 1 1 calc R . . C3_7 C 1.1430(3) 0.9777(2) 0.46242(19) 0.0224(7) Uani 1 1 d . . . C4_7 C 1.1748(3) 1.0054(2) 0.5400(2) 0.0246(7) Uani 1 1 d . . . H4_7 H 1.2066 1.0690 0.5743 0.030 Uiso 1 1 calc R . . C5_7 C 1.1594(3) 0.9385(2) 0.56687(19) 0.0231(7) Uani 1 1 d . . . C6_7 C 1.1124(3) 0.8455(2) 0.51634(19) 0.0210(7) Uani 1 1 d . . . H6_7 H 1.1025 0.8008 0.5359 0.025 Uiso 1 1 calc R . . C7_7 C 1.1616(3) 1.0497(2) 0.4341(2) 0.0282(8) Uani 1 1 d D . . F1_7 F 1.1345(2) 1.01636(15) 0.35802(13) 0.0512(7) Uani 1 1 d D . . F2_7 F 1.10582(19) 1.10456(15) 0.46575(15) 0.0427(6) Uani 1 1 d D . . F3_7 F 1.26604(17) 1.10600(14) 0.45150(13) 0.0365(5) Uani 1 1 d D . . C8_7 C 1.1912(3) 0.9691(3) 0.6509(2) 0.0321(8) Uani 1 1 d D . . F4_7 F 1.1259(2) 1.0079(2) 0.69262(13) 0.0563(8) Uani 1 1 d D . . F5_7 F 1.2918(2) 1.03208(16) 0.67851(14) 0.0482(6) Uani 1 1 d D . . F6_7 F 1.18791(18) 0.90006(15) 0.66889(12) 0.0353(5) Uani 1 1 d D . . C1_8 C 1.0555(3) 0.6393(2) 0.40256(17) 0.0187(7) Uani 1 1 d . . . C2_8 C 1.1658(3) 0.6631(2) 0.42649(19) 0.0220(7) Uani 1 1 d . . . H2_8 H 1.2143 0.7231 0.4365 0.026 Uiso 1 1 calc R . . C3_8 C 1.2070(3) 0.6024(2) 0.43622(19) 0.0240(7) Uani 1 1 d . . . C4_8 C 1.1390(3) 0.5146(2) 0.42274(19) 0.0250(7) Uani 1 1 d . . . H4_8 H 1.1668 0.4729 0.4294 0.030 Uiso 1 1 calc R . . C5_8 C 1.0293(3) 0.4892(2) 0.39937(18) 0.0214(7) Uani 1 1 d . . . C6_8 C 0.9883(3) 0.5499(2) 0.38895(18) 0.0202(7) Uani 1 1 d . . . H6_8 H 0.9128 0.5301 0.3721 0.024 Uiso 1 1 calc R . . C7_8 C 1.3270(3) 0.6329(3) 0.4595(2) 0.0334(9) Uani 1 1 d D . . F1_8 F 1.3827(2) 0.6601(3) 0.4118(2) 0.0819(12) Uani 1 1 d D . . F2_8 F 1.3642(2) 0.7044(2) 0.52832(17) 0.0667(9) Uani 1 1 d D . . F3_8 F 1.3574(2) 0.5689(2) 0.4646(2) 0.0694(9) Uani 1 1 d D . . C8_8 C 0.9555(3) 0.3932(2) 0.3788(2) 0.0278(8) Uani 1 1 d D . . F4_8 F 0.98918(19) 0.35357(14) 0.41755(12) 0.0340(5) Uani 1 1 d D . . F5_8 F 0.9461(2) 0.33784(15) 0.30384(12) 0.0484(7) Uani 1 1 d D . . F6_8 F 0.85447(19) 0.38545(16) 0.39143(16) 0.0458(6) Uani 1 1 d D . . C1_9 C 0.8860(3) 0.6950(2) 0.39030(17) 0.0171(6) Uani 1 1 d . . . C2_9 C 0.8191(3) 0.7092(2) 0.34323(18) 0.0195(7) Uani 1 1 d . . . H2_9 H 0.8457 0.7207 0.3012 0.023 Uiso 1 1 calc R . . C3_9 C 0.7154(3) 0.7072(2) 0.35551(19) 0.0219(7) Uani 1 1 d . A . C4_9 C 0.6757(3) 0.6959(2) 0.4185(2) 0.0224(7) Uani 1 1 d . . . H4_9 H 0.6052 0.6954 0.4277 0.027 Uiso 1 1 calc R . . C5_9 C 0.7417(3) 0.6853(2) 0.46773(19) 0.0207(7) Uani 1 1 d . . . C6_9 C 0.8429(3) 0.6825(2) 0.45285(18) 0.0191(7) Uani 1 1 d . . . H6_9 H 0.8844 0.6716 0.4863 0.023 Uiso 1 1 calc R . . C7_9 C 0.6443(3) 0.7147(3) 0.2992(2) 0.0348(9) Uani 1 1 d D . . F1A_9 F 0.5860(6) 0.7683(6) 0.3369(3) 0.061(2) Uani 0.734(17) 1 d PDU A 1 F2A_9 F 0.6988(8) 0.7586(7) 0.2600(6) 0.053(2) Uani 0.734(17) 1 d PDU A 1 F3A_9 F 0.5736(5) 0.6375(3) 0.2524(4) 0.065(3) Uani 0.734(17) 1 d PDU A 1 F1B_9 F 0.5444(8) 0.6919(19) 0.3051(10) 0.068(9) Uani 0.266(17) 1 d PU A 2 F2B_9 F 0.638(2) 0.6376(13) 0.2243(8) 0.082(7) Uani 0.266(17) 1 d PU A 2 F3B_9 F 0.682(2) 0.7786(17) 0.2853(19) 0.071(9) Uani 0.266(17) 1 d PU A 2 C8_9 C 0.7047(3) 0.6808(2) 0.5400(2) 0.0285(8) Uani 1 1 d D . . F4_9 F 0.6032(2) 0.6740(2) 0.54319(17) 0.0649(9) Uani 1 1 d DU . . F5_9 F 0.7165(3) 0.61300(19) 0.55100(16) 0.0598(8) Uani 1 1 d DU . . F6_9 F 0.7602(3) 0.75745(19) 0.60268(14) 0.0648(9) Uani 1 1 d DU . . C1_10 C 1.0323(3) 0.6814(2) 0.29088(18) 0.0194(7) Uani 1 1 d . . . C2_10 C 1.1353(3) 0.7171(2) 0.2742(2) 0.0257(8) Uani 1 1 d . . . H2_10 H 1.1930 0.7604 0.3156 0.031 Uiso 1 1 calc R . . C3_10 C 1.1560(4) 0.6913(3) 0.1992(2) 0.0343(9) Uani 1 1 d . . . C4_10 C 1.0738(4) 0.6313(3) 0.1374(2) 0.0416(11) Uani 1 1 d . . . H4_10 H 1.0871 0.6156 0.0859 0.050 Uiso 1 1 calc R . . C5_10 C 0.9717(4) 0.5947(3) 0.1524(2) 0.0371(9) Uani 1 1 d . . . C6_10 C 0.9518(3) 0.6175(2) 0.22746(19) 0.0269(8) Uani 1 1 d . . . H6_10 H 0.8814 0.5887 0.2359 0.032 Uiso 1 1 calc R . . C7_10 C 1.2711(4) 0.7274(3) 0.1868(3) 0.0516(13) Uani 1 1 d D . . F1_10 F 1.3320(3) 0.6880(2) 0.2047(2) 0.0828(12) Uani 1 1 d D . . F2_10 F 1.3196(2) 0.8172(2) 0.2291(2) 0.0731(10) Uani 1 1 d D . . F3_10 F 1.2783(3) 0.7148(3) 0.1148(2) 0.0886(12) Uani 1 1 d D . . C8_10 C 0.8816(5) 0.5272(4) 0.0873(2) 0.0625(15) Uani 1 1 d D . . F4_10 F 0.8827(4) 0.5482(3) 0.0289(2) 0.1146(16) Uani 1 1 d D . . F5_10 F 0.8882(4) 0.4435(2) 0.0558(2) 0.1031(14) Uani 1 1 d D . . F6_10 F 0.7862(3) 0.5123(5) 0.1066(2) 0.200(4) Uani 1 1 d D . . C1_11 C 0.4612(7) 1.0351(6) 0.5266(6) 0.063(3) Uani 0.50 1 d PG B -1 H1A_11 H 0.4183 1.0763 0.5171 0.076 Uiso 0.50 1 d PG B -1 H1B_11 H 0.4533 1.0379 0.5846 0.076 Uiso 0.50 1 d PG B -1 Cl1_11 Cl 0.4051(7) 0.9204(7) 0.4561(5) 0.1206(17) Uani 0.50 1 d PGU B -1 Cl2_11 Cl 0.5987(7) 1.0791(7) 0.5194(5) 0.1206(17) Uani 0.50 1 d PGU B -1 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 0.01970(8) 0.01949(7) 0.02425(8) 0.00842(5) 0.00176(5) 0.00501(5) B1 0.041(3) 0.026(2) 0.038(2) 0.0112(19) 0.011(2) 0.012(2) O1 0.055(2) 0.0343(16) 0.0547(19) 0.0172(14) 0.0240(16) 0.0160(15) N1 0.0307(18) 0.0225(15) 0.0341(17) 0.0128(13) 0.0060(14) 0.0111(13) C2 0.038(2) 0.0262(19) 0.043(2) 0.0127(17) 0.0130(19) 0.0163(17) C3 0.054(3) 0.057(3) 0.077(4) 0.025(3) 0.039(3) 0.032(3) P1 0.0225(5) 0.0198(4) 0.0192(4) 0.0078(3) 0.0017(3) 0.0061(3) C1_1 0.0232(18) 0.0285(18) 0.0209(17) 0.0106(14) 0.0043(14) 0.0090(15) C2_1 0.027(2) 0.045(2) 0.0225(18) 0.0083(16) 0.0027(15) 0.0127(17) C3_1 0.033(2) 0.061(3) 0.0199(18) 0.0088(18) 0.0034(16) 0.018(2) C4_1 0.043(3) 0.076(3) 0.026(2) 0.028(2) 0.0150(18) 0.034(2) C5_1 0.037(2) 0.049(2) 0.035(2) 0.0290(19) 0.0139(17) 0.0205(19) C6_1 0.037(2) 0.033(2) 0.0266(18) 0.0170(16) 0.0075(16) 0.0158(17) C1_2 0.0244(18) 0.0191(16) 0.0209(16) 0.0098(13) -0.0022(13) 0.0023(13) C2_2 0.028(2) 0.0288(19) 0.0255(18) 0.0081(15) -0.0002(15) 0.0067(15) C3_2 0.025(2) 0.032(2) 0.033(2) 0.0089(16) -0.0023(16) 0.0071(16) C4_2 0.033(2) 0.0299(19) 0.030(2) 0.0113(16) -0.0067(16) 0.0019(16) C5_2 0.034(2) 0.0298(19) 0.0209(17) 0.0104(15) 0.0001(15) 0.0032(16) C6_2 0.030(2) 0.0264(18) 0.0238(18) 0.0109(15) 0.0020(15) 0.0044(15) C1_3 0.0276(19) 0.0260(18) 0.0301(19) 0.0106(15) 0.0084(15) 0.0129(15) C2_3 0.046(3) 0.030(2) 0.041(2) 0.0160(18) 0.0117(19) 0.0190(18) C3_3 0.061(3) 0.035(2) 0.037(2) 0.0170(18) 0.019(2) 0.029(2) C4_3 0.071(3) 0.069(3) 0.048(3) 0.025(2) 0.018(2) 0.053(3) C5_3 0.038(3) 0.061(3) 0.051(3) 0.011(2) 0.002(2) 0.028(2) C6_3 0.035(2) 0.042(2) 0.0271(19) 0.0098(17) 0.0010(16) 0.0205(18) P2 0.0188(4) 0.0198(4) 0.0202(4) 0.0068(3) 0.0011(3) 0.0052(3) C1_4 0.0196(17) 0.0204(16) 0.0215(16) 0.0057(13) 0.0021(13) 0.0065(13) C2_4 0.0234(19) 0.0284(18) 0.0270(18) 0.0112(15) 0.0001(14) 0.0074(15) C3_4 0.0234(19) 0.040(2) 0.0303(19) 0.0147(17) 0.0023(15) 0.0111(16) C4_4 0.0213(19) 0.037(2) 0.0267(19) 0.0103(16) 0.0025(15) 0.0018(16) C5_4 0.0267(19) 0.0283(18) 0.0251(18) 0.0123(15) 0.0044(15) 0.0069(15) C6_4 0.0233(18) 0.0240(17) 0.0251(17) 0.0093(14) 0.0041(14) 0.0068(14) C1_5 0.0241(19) 0.0269(18) 0.0231(17) 0.0078(14) 0.0048(14) 0.0060(15) C2_5 0.047(3) 0.030(2) 0.035(2) 0.0056(17) 0.0141(19) 0.0099(18) C3_5 0.063(3) 0.036(2) 0.052(3) 0.001(2) 0.027(3) 0.012(2) C4_5 0.044(3) 0.066(3) 0.033(2) -0.009(2) 0.014(2) -0.003(2) C5_5 0.030(2) 0.083(4) 0.022(2) 0.014(2) 0.0044(17) 0.010(2) C6_5 0.028(2) 0.056(3) 0.0251(19) 0.0156(18) 0.0017(16) 0.0103(19) C1_6 0.0194(17) 0.0278(18) 0.0225(17) 0.0108(14) 0.0015(13) 0.0073(14) C2_6 0.0221(19) 0.039(2) 0.0226(18) 0.0079(16) 0.0038(14) 0.0114(16) C3_6 0.030(2) 0.055(3) 0.0233(19) 0.0119(18) 0.0030(16) 0.0149(19) C4_6 0.026(2) 0.059(3) 0.030(2) 0.0172(19) -0.0011(16) 0.0129(19) C5_6 0.025(2) 0.058(3) 0.032(2) 0.0214(19) 0.0073(16) 0.0203(19) C6_6 0.0244(19) 0.042(2) 0.0279(19) 0.0155(17) 0.0060(15) 0.0151(17) B2 0.0197(19) 0.0185(17) 0.0181(17) 0.0081(14) 0.0036(14) 0.0093(14) C1_7 0.0140(16) 0.0214(16) 0.0222(16) 0.0085(13) 0.0053(13) 0.0083(13) C2_7 0.0166(16) 0.0194(15) 0.0202(16) 0.0066(13) 0.0026(12) 0.0074(13) C3_7 0.0209(17) 0.0210(16) 0.0244(17) 0.0068(14) 0.0049(13) 0.0101(14) C4_7 0.0213(18) 0.0189(16) 0.0259(17) 0.0021(14) 0.0033(14) 0.0075(14) C5_7 0.0171(17) 0.0294(18) 0.0212(17) 0.0079(14) 0.0041(13) 0.0104(14) C6_7 0.0178(17) 0.0251(17) 0.0241(17) 0.0120(14) 0.0062(13) 0.0109(14) C7_7 0.032(2) 0.0180(16) 0.0275(18) 0.0051(14) 0.0026(15) 0.0067(15) F1_7 0.086(2) 0.0238(11) 0.0330(13) 0.0140(10) -0.0045(12) 0.0049(12) F2_7 0.0386(13) 0.0329(12) 0.0713(17) 0.0286(12) 0.0201(12) 0.0227(11) F3_7 0.0306(12) 0.0263(11) 0.0510(14) 0.0182(10) 0.0124(10) 0.0064(9) C8_7 0.033(2) 0.031(2) 0.0265(19) 0.0072(16) 0.0009(16) 0.0122(17) F4_7 0.0762(19) 0.080(2) 0.0257(12) 0.0131(12) 0.0168(12) 0.0567(17) F5_7 0.0483(15) 0.0400(13) 0.0371(13) 0.0128(11) -0.0171(11) -0.0014(11) F6_7 0.0387(13) 0.0407(12) 0.0252(11) 0.0155(10) 0.0010(9) 0.0113(10) C1_8 0.0239(17) 0.0218(16) 0.0138(14) 0.0074(12) 0.0060(12) 0.0124(14) C2_8 0.0231(18) 0.0251(17) 0.0216(16) 0.0121(14) 0.0055(13) 0.0108(14) C3_8 0.0255(19) 0.0330(19) 0.0204(16) 0.0130(14) 0.0066(14) 0.0171(15) C4_8 0.036(2) 0.0277(18) 0.0209(17) 0.0124(14) 0.0058(15) 0.0204(16) C5_8 0.0302(19) 0.0221(16) 0.0169(15) 0.0094(13) 0.0046(13) 0.0144(14) C6_8 0.0224(17) 0.0249(17) 0.0175(15) 0.0099(13) 0.0042(13) 0.0126(14) C7_8 0.028(2) 0.042(2) 0.039(2) 0.0234(19) 0.0027(17) 0.0171(17) F1_8 0.0299(15) 0.166(4) 0.097(2) 0.100(3) 0.0226(15) 0.0370(19) F2_8 0.0389(15) 0.0618(18) 0.0691(19) 0.0016(15) -0.0144(14) 0.0161(14) F3_8 0.0403(16) 0.0581(17) 0.122(3) 0.0437(18) -0.0095(16) 0.0267(14) C8_8 0.037(2) 0.0246(17) 0.0248(18) 0.0112(14) 0.0015(15) 0.0140(16) F4_8 0.0532(14) 0.0255(11) 0.0305(11) 0.0164(9) 0.0009(10) 0.0176(10) F5_8 0.085(2) 0.0260(11) 0.0221(11) 0.0059(9) -0.0015(12) 0.0116(12) F6_8 0.0367(14) 0.0318(12) 0.0751(18) 0.0316(12) 0.0073(12) 0.0092(10) C1_9 0.0207(17) 0.0144(14) 0.0158(15) 0.0060(12) 0.0027(12) 0.0066(12) C2_9 0.0234(18) 0.0172(15) 0.0183(15) 0.0075(13) 0.0045(13) 0.0081(13) C3_9 0.0205(17) 0.0196(16) 0.0257(17) 0.0103(14) -0.0013(14) 0.0068(13) C4_9 0.0172(17) 0.0188(16) 0.0302(18) 0.0089(14) 0.0040(14) 0.0073(13) C5_9 0.0199(17) 0.0173(15) 0.0254(17) 0.0095(13) 0.0075(13) 0.0069(13) C6_9 0.0237(17) 0.0161(15) 0.0189(15) 0.0076(12) 0.0011(13) 0.0086(13) C7_9 0.027(2) 0.041(2) 0.041(2) 0.0224(19) -0.0012(17) 0.0119(18) F1A_9 0.059(4) 0.097(6) 0.061(3) 0.041(3) 0.013(3) 0.060(4) F2A_9 0.037(3) 0.085(6) 0.064(5) 0.059(5) 0.006(3) 0.022(3) F3A_9 0.064(5) 0.042(3) 0.068(4) 0.027(3) -0.045(4) -0.009(3) F1B_9 0.017(6) 0.14(3) 0.073(13) 0.078(17) 0.002(6) 0.025(9) F2B_9 0.118(16) 0.092(11) 0.031(7) -0.008(6) -0.032(8) 0.076(11) F3B_9 0.081(19) 0.040(8) 0.089(19) 0.050(12) -0.048(12) -0.008(9) C8_9 0.030(2) 0.0299(19) 0.034(2) 0.0171(16) 0.0136(16) 0.0159(16) F4_9 0.0452(16) 0.126(3) 0.0711(19) 0.073(2) 0.0399(15) 0.0501(18) F5_9 0.104(2) 0.0692(18) 0.0658(18) 0.0576(16) 0.0588(17) 0.0659(18) F6_9 0.095(2) 0.0516(16) 0.0236(12) 0.0113(12) 0.0149(13) 0.0039(15) C1_10 0.0270(18) 0.0170(15) 0.0220(16) 0.0107(13) 0.0088(13) 0.0144(13) C2_10 0.034(2) 0.0218(17) 0.0323(19) 0.0158(15) 0.0156(16) 0.0173(15) C3_10 0.050(3) 0.032(2) 0.042(2) 0.0246(18) 0.030(2) 0.0285(19) C4_10 0.072(3) 0.043(2) 0.027(2) 0.0179(18) 0.029(2) 0.038(2) C5_10 0.054(3) 0.036(2) 0.0228(19) 0.0069(16) 0.0097(18) 0.025(2) C6_10 0.035(2) 0.0240(17) 0.0216(17) 0.0068(14) 0.0069(15) 0.0146(15) C7_10 0.068(3) 0.054(3) 0.072(3) 0.047(3) 0.051(3) 0.042(3) F1_10 0.066(2) 0.101(3) 0.161(4) 0.104(3) 0.075(2) 0.063(2) F2_10 0.0568(19) 0.0561(18) 0.126(3) 0.0520(19) 0.0577(19) 0.0265(15) F3_10 0.106(3) 0.121(3) 0.085(2) 0.072(2) 0.077(2) 0.060(2) C8_10 0.070(4) 0.082(4) 0.018(2) 0.001(2) 0.006(2) 0.034(3) F4_10 0.172(4) 0.094(3) 0.053(2) 0.026(2) -0.043(2) 0.030(3) F5_10 0.148(4) 0.055(2) 0.055(2) 0.0033(17) -0.019(2) 0.002(2) F6_10 0.062(3) 0.331(8) 0.038(2) -0.055(3) -0.0194(18) 0.038(4) C1_11 0.039(6) 0.072(7) 0.101(9) 0.051(7) 0.026(6) 0.029(5) Cl1_11 0.1061(17) 0.1098(16) 0.133(4) 0.047(2) 0.044(2) 0.0298(13) Cl2_11 0.1061(17) 0.1098(16) 0.133(4) 0.047(2) 0.044(2) 0.0298(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 1.971(5) . ? Pt1 N1 2.094(3) . ? Pt1 P1 2.3341(9) . ? Pt1 P2 2.3380(9) . ? B1 O1 1.197(6) . ? N1 C2 1.129(5) . ? C2 C3 1.459(6) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? P1 C1_3 1.841(4) . ? P1 C1_2 1.841(3) . ? P1 C1_1 1.846(3) . ? C1_1 C6_1 1.526(5) . ? C1_1 C2_1 1.532(5) . ? C1_1 H1_1 1.0000 . ? C2_1 C3_1 1.527(5) . ? C2_1 H2A_1 0.9900 . ? C2_1 H2B_1 0.9900 . ? C3_1 C4_1 1.520(7) . ? C3_1 H3A_1 0.9900 . ? C3_1 H3B_1 0.9900 . ? C4_1 C5_1 1.526(6) . ? C4_1 H4A_1 0.9900 . ? C4_1 H4B_1 0.9900 . ? C5_1 C6_1 1.534(5) . ? C5_1 H5A_1 0.9900 . ? C5_1 H5B_1 0.9900 . ? C6_1 H6A_1 0.9900 . ? C6_1 H6B_1 0.9900 . ? C1_2 C6_2 1.531(5) . ? C1_2 C2_2 1.532(5) . ? C1_2 H1_2 1.0000 . ? C2_2 C3_2 1.525(5) . ? C2_2 H2A_2 0.9900 . ? C2_2 H2B_2 0.9900 . ? C3_2 C4_2 1.523(6) . ? C3_2 H3A_2 0.9900 . ? C3_2 H3B_2 0.9900 . ? C4_2 C5_2 1.527(6) . ? C4_2 H4A_2 0.9900 . ? C4_2 H4B_2 0.9900 . ? C5_2 C6_2 1.527(5) . ? C5_2 H5A_2 0.9900 . ? C5_2 H5B_2 0.9900 . ? C6_2 H6A_2 0.9900 . ? C6_2 H6B_2 0.9900 . ? C1_3 C6_3 1.526(5) . ? C1_3 C2_3 1.527(5) . ? C1_3 H1_3 1.0000 . ? C2_3 C3_3 1.542(6) . ? C2_3 H2A_3 0.9900 . ? C2_3 H2B_3 0.9900 . ? C3_3 C4_3 1.496(7) . ? C3_3 H3A_3 0.9900 . ? C3_3 H3B_3 0.9900 . ? C4_3 C5_3 1.516(7) . ? C4_3 H4A_3 0.9900 . ? C4_3 H4B_3 0.9900 . ? C5_3 C6_3 1.513(6) . ? C5_3 H5A_3 0.9900 . ? C5_3 H5B_3 0.9900 . ? C6_3 H6A_3 0.9900 . ? C6_3 H6B_3 0.9900 . ? P2 C1_6 1.841(3) . ? P2 C1_5 1.843(4) . ? P2 C1_4 1.856(3) . ? C1_4 C2_4 1.534(5) . ? C1_4 C6_4 1.541(5) . ? C1_4 H1_4 1.0000 . ? C2_4 C3_4 1.523(5) . ? C2_4 H2A_4 0.9900 . ? C2_4 H2B_4 0.9900 . ? C3_4 C4_4 1.515(6) . ? C3_4 H3A_4 0.9900 . ? C3_4 H3B_4 0.9900 . ? C4_4 C5_4 1.524(5) . ? C4_4 H4A_4 0.9900 . ? C4_4 H4B_4 0.9900 . ? C5_4 C6_4 1.523(5) . ? C5_4 H5A_4 0.9900 . ? C5_4 H5B_4 0.9900 . ? C6_4 H6A_4 0.9900 . ? C6_4 H6B_4 0.9900 . ? C1_5 C2_5 1.525(5) . ? C1_5 C6_5 1.538(5) . ? C1_5 H1_5 1.0000 . ? C2_5 C3_5 1.531(6) . ? C2_5 H2A_5 0.9900 . ? C2_5 H2B_5 0.9900 . ? C3_5 C4_5 1.499(8) . ? C3_5 H3A_5 0.9900 . ? C3_5 H3B_5 0.9900 . ? C4_5 C5_5 1.494(8) . ? C4_5 H4A_5 0.9900 . ? C4_5 H4B_5 0.9900 . ? C5_5 C6_5 1.528(6) . ? C5_5 H5A_5 0.9900 . ? C5_5 H5B_5 0.9900 . ? C6_5 H6A_5 0.9900 . ? C6_5 H6B_5 0.9900 . ? C1_6 C6_6 1.529(5) . ? C1_6 C2_6 1.533(5) . ? C1_6 H1_6 1.0000 . ? C2_6 C3_6 1.529(5) . ? C2_6 H2A_6 0.9900 . ? C2_6 H2B_6 0.9900 . ? C3_6 C4_6 1.528(6) . ? C3_6 H3A_6 0.9900 . ? C3_6 H3B_6 0.9900 . ? C4_6 C5_6 1.522(6) . ? C4_6 H4A_6 0.9900 . ? C4_6 H4B_6 0.9900 . ? C5_6 C6_6 1.526(5) . ? C5_6 H5A_6 0.9900 . ? C5_6 H5B_6 0.9900 . ? C6_6 H6A_6 0.9900 . ? C6_6 H6B_6 0.9900 . ? B2 C1_7 1.636(5) . ? B2 C1_8 1.637(5) . ? B2 C1_10 1.640(5) . ? B2 C1_9 1.640(5) . ? C1_7 C2_7 1.394(5) . ? C1_7 C6_7 1.402(5) . ? C2_7 C3_7 1.394(4) . ? C2_7 H2_7 0.9500 . ? C3_7 C4_7 1.382(5) . ? C3_7 C7_7 1.485(5) . ? C4_7 C5_7 1.390(5) . ? C4_7 H4_7 0.9500 . ? C5_7 C6_7 1.392(5) . ? C5_7 C8_7 1.488(5) . ? C6_7 H6_7 0.9500 . ? C7_7 F1_7 1.331(4) . ? C7_7 F2_7 1.339(4) . ? C7_7 F3_7 1.343(4) . ? C8_7 F4_7 1.338(4) . ? C8_7 F5_7 1.339(4) . ? C8_7 F6_7 1.343(4) . ? C1_8 C2_8 1.398(5) . ? C1_8 C6_8 1.401(5) . ? C2_8 C3_8 1.388(5) . ? C2_8 H2_8 0.9500 . ? C3_8 C4_8 1.383(5) . ? C3_8 C7_8 1.500(5) . ? C4_8 C5_8 1.384(5) . ? C4_8 H4_8 0.9500 . ? C5_8 C6_8 1.391(4) . ? C5_8 C8_8 1.485(5) . ? C6_8 H6_8 0.9500 . ? C7_8 F1_8 1.316(5) . ? C7_8 F3_8 1.317(4) . ? C7_8 F2_8 1.328(5) . ? C8_8 F6_8 1.335(4) . ? C8_8 F5_8 1.342(4) . ? C8_8 F4_8 1.344(4) . ? C1_9 C6_9 1.399(5) . ? C1_9 C2_9 1.402(4) . ? C2_9 C3_9 1.387(5) . ? C2_9 H2_9 0.9500 . ? C3_9 C4_9 1.384(5) . ? C3_9 C7_9 1.498(5) . ? C4_9 C5_9 1.384(5) . ? C4_9 H4_9 0.9500 . ? C5_9 C6_9 1.386(5) . ? C5_9 C8_9 1.498(5) . ? C6_9 H6_9 0.9500 . ? C7_9 F3B_9 1.17(2) . ? C7_9 F1B_9 1.270(11) . ? C7_9 F3A_9 1.278(5) . ? C7_9 F2A_9 1.325(8) . ? C7_9 F1A_9 1.377(5) . ? C7_9 F2B_9 1.483(13) . ? C8_9 F5_9 1.311(4) . ? C8_9 F4_9 1.315(4) . ? C8_9 F6_9 1.333(4) . ? C1_10 C6_10 1.395(5) . ? C1_10 C2_10 1.398(5) . ? C2_10 C3_10 1.385(5) . ? C2_10 H2_10 0.9500 . ? C3_10 C4_10 1.379(6) . ? C3_10 C7_10 1.506(6) . ? C4_10 C5_10 1.377(6) . ? C4_10 H4_10 0.9500 . ? C5_10 C6_10 1.387(5) . ? C5_10 C8_10 1.488(6) . ? C6_10 H6_10 0.9500 . ? C7_10 F3_10 1.322(5) . ? C7_10 F1_10 1.325(5) . ? C7_10 F2_10 1.325(5) . ? C8_10 F6_10 1.294(6) . ? C8_10 F4_10 1.307(6) . ? C8_10 F5_10 1.340(6) . ? C1_11 Cl1_11 1.7578 . ? C1_11 Cl2_11 1.7578 . ? C1_11 H1A_11 1.1025 . ? C1_11 H1B_11 1.1025 . ? 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 N1 177.46(16) . . ? B1 Pt1 P1 87.96(13) . . ? N1 Pt1 P1 94.13(8) . . ? B1 Pt1 P2 85.91(13) . . ? N1 Pt1 P2 92.12(8) . . ? P1 Pt1 P2 172.36(3) . . ? O1 B1 Pt1 179.2(4) . . ? C2 N1 Pt1 172.7(3) . . ? N1 C2 C3 177.0(4) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1_3 P1 C1_2 104.25(16) . . ? C1_3 P1 C1_1 112.19(17) . . ? C1_2 P1 C1_1 104.68(16) . . ? C1_3 P1 Pt1 110.68(12) . . ? C1_2 P1 Pt1 111.46(11) . . ? C1_1 P1 Pt1 113.09(12) . . ? C6_1 C1_1 C2_1 111.2(3) . . ? C6_1 C1_1 P1 115.8(2) . . ? C2_1 C1_1 P1 113.7(3) . . ? C6_1 C1_1 H1_1 105.0 . . ? C2_1 C1_1 H1_1 105.0 . . ? P1 C1_1 H1_1 105.0 . . ? C3_1 C2_1 C1_1 110.3(3) . . ? C3_1 C2_1 H2A_1 109.6 . . ? C1_1 C2_1 H2A_1 109.6 . . ? C3_1 C2_1 H2B_1 109.6 . . ? C1_1 C2_1 H2B_1 109.6 . . ? H2A_1 C2_1 H2B_1 108.1 . . ? C4_1 C3_1 C2_1 110.6(3) . . ? C4_1 C3_1 H3A_1 109.5 . . ? C2_1 C3_1 H3A_1 109.5 . . ? C4_1 C3_1 H3B_1 109.5 . . ? C2_1 C3_1 H3B_1 109.5 . . ? H3A_1 C3_1 H3B_1 108.1 . . ? C3_1 C4_1 C5_1 110.9(3) . . ? C3_1 C4_1 H4A_1 109.5 . . ? C5_1 C4_1 H4A_1 109.5 . . ? C3_1 C4_1 H4B_1 109.5 . . ? C5_1 C4_1 H4B_1 109.5 . . ? H4A_1 C4_1 H4B_1 108.0 . . ? C4_1 C5_1 C6_1 111.1(3) . . ? C4_1 C5_1 H5A_1 109.4 . . ? C6_1 C5_1 H5A_1 109.4 . . ? C4_1 C5_1 H5B_1 109.4 . . ? C6_1 C5_1 H5B_1 109.4 . . ? H5A_1 C5_1 H5B_1 108.0 . . ? C1_1 C6_1 C5_1 109.8(3) . . ? C1_1 C6_1 H6A_1 109.7 . . ? C5_1 C6_1 H6A_1 109.7 . . ? C1_1 C6_1 H6B_1 109.7 . . ? C5_1 C6_1 H6B_1 109.7 . . ? H6A_1 C6_1 H6B_1 108.2 . . ? C6_2 C1_2 C2_2 110.4(3) . . ? C6_2 C1_2 P1 111.3(2) . . ? C2_2 C1_2 P1 113.1(2) . . ? C6_2 C1_2 H1_2 107.2 . . ? C2_2 C1_2 H1_2 107.2 . . ? P1 C1_2 H1_2 107.2 . . ? C3_2 C2_2 C1_2 110.4(3) . . ? C3_2 C2_2 H2A_2 109.6 . . ? C1_2 C2_2 H2A_2 109.6 . . ? C3_2 C2_2 H2B_2 109.6 . . ? C1_2 C2_2 H2B_2 109.6 . . ? H2A_2 C2_2 H2B_2 108.1 . . ? C4_2 C3_2 C2_2 111.2(3) . . ? C4_2 C3_2 H3A_2 109.4 . . ? C2_2 C3_2 H3A_2 109.4 . . ? C4_2 C3_2 H3B_2 109.4 . . ? C2_2 C3_2 H3B_2 109.4 . . ? H3A_2 C3_2 H3B_2 108.0 . . ? C3_2 C4_2 C5_2 110.6(3) . . ? C3_2 C4_2 H4A_2 109.5 . . ? C5_2 C4_2 H4A_2 109.5 . . ? C3_2 C4_2 H4B_2 109.5 . . ? C5_2 C4_2 H4B_2 109.5 . . ? H4A_2 C4_2 H4B_2 108.1 . . ? C4_2 C5_2 C6_2 111.4(3) . . ? C4_2 C5_2 H5A_2 109.3 . . ? C6_2 C5_2 H5A_2 109.3 . . ? C4_2 C5_2 H5B_2 109.3 . . ? C6_2 C5_2 H5B_2 109.3 . . ? H5A_2 C5_2 H5B_2 108.0 . . ? C5_2 C6_2 C1_2 110.2(3) . . ? C5_2 C6_2 H6A_2 109.6 . . ? C1_2 C6_2 H6A_2 109.6 . . ? C5_2 C6_2 H6B_2 109.6 . . ? C1_2 C6_2 H6B_2 109.6 . . ? H6A_2 C6_2 H6B_2 108.1 . . ? C6_3 C1_3 C2_3 111.7(3) . . ? C6_3 C1_3 P1 113.3(2) . . ? C2_3 C1_3 P1 118.6(3) . . ? C6_3 C1_3 H1_3 103.8 . . ? C2_3 C1_3 H1_3 103.8 . . ? P1 C1_3 H1_3 103.8 . . ? C1_3 C2_3 C3_3 108.9(3) . . ? C1_3 C2_3 H2A_3 109.9 . . ? C3_3 C2_3 H2A_3 109.9 . . ? C1_3 C2_3 H2B_3 109.9 . . ? C3_3 C2_3 H2B_3 109.9 . . ? H2A_3 C2_3 H2B_3 108.3 . . ? C4_3 C3_3 C2_3 112.3(3) . . ? C4_3 C3_3 H3A_3 109.1 . . ? C2_3 C3_3 H3A_3 109.1 . . ? C4_3 C3_3 H3B_3 109.1 . . ? C2_3 C3_3 H3B_3 109.1 . . ? H3A_3 C3_3 H3B_3 107.9 . . ? C3_3 C4_3 C5_3 112.3(4) . . ? C3_3 C4_3 H4A_3 109.2 . . ? C5_3 C4_3 H4A_3 109.2 . . ? C3_3 C4_3 H4B_3 109.2 . . ? C5_3 C4_3 H4B_3 109.2 . . ? H4A_3 C4_3 H4B_3 107.9 . . ? C6_3 C5_3 C4_3 112.6(4) . . ? C6_3 C5_3 H5A_3 109.1 . . ? C4_3 C5_3 H5A_3 109.1 . . ? C6_3 C5_3 H5B_3 109.1 . . ? C4_3 C5_3 H5B_3 109.1 . . ? H5A_3 C5_3 H5B_3 107.8 . . ? C5_3 C6_3 C1_3 110.9(3) . . ? C5_3 C6_3 H6A_3 109.5 . . ? C1_3 C6_3 H6A_3 109.5 . . ? C5_3 C6_3 H6B_3 109.5 . . ? C1_3 C6_3 H6B_3 109.5 . . ? H6A_3 C6_3 H6B_3 108.0 . . ? C1_6 P2 C1_5 107.60(16) . . ? C1_6 P2 C1_4 104.34(16) . . ? C1_5 P2 C1_4 110.55(16) . . ? C1_6 P2 Pt1 108.41(12) . . ? C1_5 P2 Pt1 112.04(12) . . ? C1_4 P2 Pt1 113.41(11) . . ? C2_4 C1_4 C6_4 110.8(3) . . ? C2_4 C1_4 P2 112.2(2) . . ? C6_4 C1_4 P2 116.5(2) . . ? C2_4 C1_4 H1_4 105.5 . . ? C6_4 C1_4 H1_4 105.5 . . ? P2 C1_4 H1_4 105.5 . . ? C3_4 C2_4 C1_4 111.1(3) . . ? C3_4 C2_4 H2A_4 109.4 . . ? C1_4 C2_4 H2A_4 109.4 . . ? C3_4 C2_4 H2B_4 109.4 . . ? C1_4 C2_4 H2B_4 109.4 . . ? H2A_4 C2_4 H2B_4 108.0 . . ? C4_4 C3_4 C2_4 111.2(3) . . ? C4_4 C3_4 H3A_4 109.4 . . ? C2_4 C3_4 H3A_4 109.4 . . ? C4_4 C3_4 H3B_4 109.4 . . ? C2_4 C3_4 H3B_4 109.4 . . ? H3A_4 C3_4 H3B_4 108.0 . . ? C3_4 C4_4 C5_4 111.3(3) . . ? C3_4 C4_4 H4A_4 109.4 . . ? C5_4 C4_4 H4A_4 109.4 . . ? C3_4 C4_4 H4B_4 109.4 . . ? C5_4 C4_4 H4B_4 109.4 . . ? H4A_4 C4_4 H4B_4 108.0 . . ? C6_4 C5_4 C4_4 111.8(3) . . ? C6_4 C5_4 H5A_4 109.3 . . ? C4_4 C5_4 H5A_4 109.3 . . ? C6_4 C5_4 H5B_4 109.3 . . ? C4_4 C5_4 H5B_4 109.3 . . ? H5A_4 C5_4 H5B_4 107.9 . . ? C5_4 C6_4 C1_4 110.8(3) . . ? C5_4 C6_4 H6A_4 109.5 . . ? C1_4 C6_4 H6A_4 109.5 . . ? C5_4 C6_4 H6B_4 109.5 . . ? C1_4 C6_4 H6B_4 109.5 . . ? H6A_4 C6_4 H6B_4 108.1 . . ? C2_5 C1_5 C6_5 109.9(3) . . ? C2_5 C1_5 P2 116.4(3) . . ? C6_5 C1_5 P2 113.7(3) . . ? C2_5 C1_5 H1_5 105.2 . . ? C6_5 C1_5 H1_5 105.2 . . ? P2 C1_5 H1_5 105.2 . . ? C1_5 C2_5 C3_5 110.1(4) . . ? C1_5 C2_5 H2A_5 109.6 . . ? C3_5 C2_5 H2A_5 109.6 . . ? C1_5 C2_5 H2B_5 109.6 . . ? C3_5 C2_5 H2B_5 109.6 . . ? H2A_5 C2_5 H2B_5 108.1 . . ? C4_5 C3_5 C2_5 112.6(4) . . ? C4_5 C3_5 H3A_5 109.1 . . ? C2_5 C3_5 H3A_5 109.1 . . ? C4_5 C3_5 H3B_5 109.1 . . ? C2_5 C3_5 H3B_5 109.1 . . ? H3A_5 C3_5 H3B_5 107.8 . . ? C5_5 C4_5 C3_5 111.7(4) . . ? C5_5 C4_5 H4A_5 109.3 . . ? C3_5 C4_5 H4A_5 109.3 . . ? C5_5 C4_5 H4B_5 109.3 . . ? C3_5 C4_5 H4B_5 109.3 . . ? H4A_5 C4_5 H4B_5 107.9 . . ? C4_5 C5_5 C6_5 111.9(4) . . ? C4_5 C5_5 H5A_5 109.2 . . ? C6_5 C5_5 H5A_5 109.2 . . ? C4_5 C5_5 H5B_5 109.2 . . ? C6_5 C5_5 H5B_5 109.2 . . ? H5A_5 C5_5 H5B_5 107.9 . . ? C5_5 C6_5 C1_5 108.8(4) . . ? C5_5 C6_5 H6A_5 109.9 . . ? C1_5 C6_5 H6A_5 109.9 . . ? C5_5 C6_5 H6B_5 109.9 . . ? C1_5 C6_5 H6B_5 109.9 . . ? H6A_5 C6_5 H6B_5 108.3 . . ? C6_6 C1_6 C2_6 110.5(3) . . ? C6_6 C1_6 P2 113.9(2) . . ? C2_6 C1_6 P2 109.1(2) . . ? C6_6 C1_6 H1_6 107.7 . . ? C2_6 C1_6 H1_6 107.7 . . ? P2 C1_6 H1_6 107.7 . . ? C3_6 C2_6 C1_6 111.5(3) . . ? C3_6 C2_6 H2A_6 109.3 . . ? C1_6 C2_6 H2A_6 109.3 . . ? C3_6 C2_6 H2B_6 109.3 . . ? C1_6 C2_6 H2B_6 109.3 . . ? H2A_6 C2_6 H2B_6 108.0 . . ? C4_6 C3_6 C2_6 110.9(3) . . ? C4_6 C3_6 H3A_6 109.5 . . ? C2_6 C3_6 H3A_6 109.5 . . ? C4_6 C3_6 H3B_6 109.5 . . ? C2_6 C3_6 H3B_6 109.5 . . ? H3A_6 C3_6 H3B_6 108.0 . . ? C5_6 C4_6 C3_6 110.5(3) . . ? C5_6 C4_6 H4A_6 109.5 . . ? C3_6 C4_6 H4A_6 109.5 . . ? C5_6 C4_6 H4B_6 109.5 . . ? C3_6 C4_6 H4B_6 109.5 . . ? H4A_6 C4_6 H4B_6 108.1 . . ? C4_6 C5_6 C6_6 111.4(3) . . ? C4_6 C5_6 H5A_6 109.3 . . ? C6_6 C5_6 H5A_6 109.3 . . ? C4_6 C5_6 H5B_6 109.3 . . ? C6_6 C5_6 H5B_6 109.3 . . ? H5A_6 C5_6 H5B_6 108.0 . . ? C5_6 C6_6 C1_6 110.0(3) . . ? C5_6 C6_6 H6A_6 109.7 . . ? C1_6 C6_6 H6A_6 109.7 . . ? C5_6 C6_6 H6B_6 109.7 . . ? C1_6 C6_6 H6B_6 109.7 . . ? H6A_6 C6_6 H6B_6 108.2 . . ? C1_7 B2 C1_8 111.8(3) . . ? C1_7 B2 C1_10 112.0(3) . . ? C1_8 B2 C1_10 103.1(2) . . ? C1_7 B2 C1_9 103.2(2) . . ? C1_8 B2 C1_9 114.1(3) . . ? C1_10 B2 C1_9 112.9(3) . . ? C2_7 C1_7 C6_7 116.5(3) . . ? C2_7 C1_7 B2 121.7(3) . . ? C6_7 C1_7 B2 121.5(3) . . ? C1_7 C2_7 C3_7 121.9(3) . . ? C1_7 C2_7 H2_7 119.0 . . ? C3_7 C2_7 H2_7 119.0 . . ? C4_7 C3_7 C2_7 120.6(3) . . ? C4_7 C3_7 C7_7 118.2(3) . . ? C2_7 C3_7 C7_7 121.1(3) . . ? C3_7 C4_7 C5_7 118.7(3) . . ? C3_7 C4_7 H4_7 120.7 . . ? C5_7 C4_7 H4_7 120.7 . . ? C4_7 C5_7 C6_7 120.4(3) . . ? C4_7 C5_7 C8_7 118.2(3) . . ? C6_7 C5_7 C8_7 121.4(3) . . ? C5_7 C6_7 C1_7 121.9(3) . . ? C5_7 C6_7 H6_7 119.1 . . ? C1_7 C6_7 H6_7 119.1 . . ? F1_7 C7_7 F2_7 106.3(3) . . ? F1_7 C7_7 F3_7 105.9(3) . . ? F2_7 C7_7 F3_7 105.5(3) . . ? F1_7 C7_7 C3_7 113.9(3) . . ? F2_7 C7_7 C3_7 112.3(3) . . ? F3_7 C7_7 C3_7 112.2(3) . . ? F4_7 C8_7 F5_7 106.1(3) . . ? F4_7 C8_7 F6_7 106.0(3) . . ? F5_7 C8_7 F6_7 106.4(3) . . ? F4_7 C8_7 C5_7 112.0(3) . . ? F5_7 C8_7 C5_7 112.6(3) . . ? F6_7 C8_7 C5_7 113.2(3) . . ? C2_8 C1_8 C6_8 115.8(3) . . ? C2_8 C1_8 B2 120.9(3) . . ? C6_8 C1_8 B2 122.7(3) . . ? C3_8 C2_8 C1_8 122.5(3) . . ? C3_8 C2_8 H2_8 118.7 . . ? C1_8 C2_8 H2_8 118.7 . . ? C4_8 C3_8 C2_8 120.6(3) . . ? C4_8 C3_8 C7_8 120.6(3) . . ? C2_8 C3_8 C7_8 118.8(3) . . ? C3_8 C4_8 C5_8 118.2(3) . . ? C3_8 C4_8 H4_8 120.9 . . ? C5_8 C4_8 H4_8 120.9 . . ? C4_8 C5_8 C6_8 121.1(3) . . ? C4_8 C5_8 C8_8 119.4(3) . . ? C6_8 C5_8 C8_8 119.3(3) . . ? C5_8 C6_8 C1_8 121.8(3) . . ? C5_8 C6_8 H6_8 119.1 . . ? C1_8 C6_8 H6_8 119.1 . . ? F1_8 C7_8 F3_8 107.2(4) . . ? F1_8 C7_8 F2_8 105.2(4) . . ? F3_8 C7_8 F2_8 105.2(3) . . ? F1_8 C7_8 C3_8 112.5(3) . . ? F3_8 C7_8 C3_8 113.6(3) . . ? F2_8 C7_8 C3_8 112.5(3) . . ? F6_8 C8_8 F5_8 105.7(3) . . ? F6_8 C8_8 F4_8 105.8(3) . . ? F5_8 C8_8 F4_8 105.4(3) . . ? F6_8 C8_8 C5_8 113.9(3) . . ? F5_8 C8_8 C5_8 112.0(3) . . ? F4_8 C8_8 C5_8 113.3(3) . . ? C6_9 C1_9 C2_9 115.3(3) . . ? C6_9 C1_9 B2 122.0(3) . . ? C2_9 C1_9 B2 122.2(3) . . ? C3_9 C2_9 C1_9 122.7(3) . . ? C3_9 C2_9 H2_9 118.7 . . ? C1_9 C2_9 H2_9 118.7 . . ? C4_9 C3_9 C2_9 120.6(3) . . ? C4_9 C3_9 C7_9 119.4(3) . . ? C2_9 C3_9 C7_9 120.0(3) . . ? C3_9 C4_9 C5_9 118.0(3) . . ? C3_9 C4_9 H4_9 121.0 . . ? C5_9 C4_9 H4_9 121.0 . . ? C4_9 C5_9 C6_9 121.1(3) . . ? C4_9 C5_9 C8_9 119.2(3) . . ? C6_9 C5_9 C8_9 119.6(3) . . ? C5_9 C6_9 C1_9 122.2(3) . . ? C5_9 C6_9 H6_9 118.9 . . ? C1_9 C6_9 H6_9 118.9 . . ? F3B_9 C7_9 F1B_9 116.5(16) . . ? F3A_9 C7_9 F2A_9 109.7(6) . . ? F3A_9 C7_9 F1A_9 105.4(5) . . ? F2A_9 C7_9 F1A_9 102.6(5) . . ? F3B_9 C7_9 F2B_9 101.5(15) . . ? F1B_9 C7_9 F2B_9 99.2(12) . . ? F3B_9 C7_9 C3_9 116.0(14) . . ? F1B_9 C7_9 C3_9 115.4(6) . . ? F3A_9 C7_9 C3_9 113.7(4) . . ? F2A_9 C7_9 C3_9 113.7(6) . . ? F1A_9 C7_9 C3_9 110.9(3) . . ? F2B_9 C7_9 C3_9 104.5(6) . . ? F5_9 C8_9 F4_9 107.7(3) . . ? F5_9 C8_9 F6_9 105.9(3) . . ? F4_9 C8_9 F6_9 103.8(3) . . ? F5_9 C8_9 C5_9 113.3(3) . . ? F4_9 C8_9 C5_9 113.6(3) . . ? F6_9 C8_9 C5_9 111.8(3) . . ? C6_10 C1_10 C2_10 115.9(3) . . ? C6_10 C1_10 B2 122.9(3) . . ? C2_10 C1_10 B2 121.0(3) . . ? C3_10 C2_10 C1_10 122.1(4) . . ? C3_10 C2_10 H2_10 119.0 . . ? C1_10 C2_10 H2_10 119.0 . . ? C4_10 C3_10 C2_10 120.8(4) . . ? C4_10 C3_10 C7_10 120.7(4) . . ? C2_10 C3_10 C7_10 118.5(4) . . ? C5_10 C4_10 C3_10 118.2(3) . . ? C5_10 C4_10 H4_10 120.9 . . ? C3_10 C4_10 H4_10 120.9 . . ? C4_10 C5_10 C6_10 121.1(4) . . ? C4_10 C5_10 C8_10 119.8(4) . . ? C6_10 C5_10 C8_10 119.0(4) . . ? C5_10 C6_10 C1_10 121.8(4) . . ? C5_10 C6_10 H6_10 119.1 . . ? C1_10 C6_10 H6_10 119.1 . . ? F3_10 C7_10 F1_10 106.9(4) . . ? F3_10 C7_10 F2_10 105.2(4) . . ? F1_10 C7_10 F2_10 106.4(5) . . ? F3_10 C7_10 C3_10 113.0(4) . . ? F1_10 C7_10 C3_10 112.3(3) . . ? F2_10 C7_10 C3_10 112.5(3) . . ? F6_10 C8_10 F4_10 109.3(5) . . ? F6_10 C8_10 F5_10 103.8(6) . . ? F4_10 C8_10 F5_10 102.9(4) . . ? F6_10 C8_10 C5_10 114.2(4) . . ? F4_10 C8_10 C5_10 113.2(5) . . ? F5_10 C8_10 C5_10 112.4(4) . . ? Cl1_11 C1_11 Cl2_11 107.9 . . ? 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 C1_3 -153.8(2) . . . . ? N1 Pt1 P1 C1_3 24.74(16) . . . . ? B1 Pt1 P1 C1_2 90.64(19) . . . . ? N1 Pt1 P1 C1_2 -90.80(15) . . . . ? B1 Pt1 P1 C1_1 -26.97(19) . . . . ? N1 Pt1 P1 C1_1 151.59(15) . . . . ? C1_3 P1 C1_1 C6_1 -58.3(3) . . . . ? C1_2 P1 C1_1 C6_1 54.1(3) . . . . ? Pt1 P1 C1_1 C6_1 175.7(2) . . . . ? C1_3 P1 C1_1 C2_1 72.3(3) . . . . ? C1_2 P1 C1_1 C2_1 -175.3(3) . . . . ? Pt1 P1 C1_1 C2_1 -53.8(3) . . . . ? C6_1 C1_1 C2_1 C3_1 -57.5(4) . . . . ? P1 C1_1 C2_1 C3_1 169.7(3) . . . . ? C1_1 C2_1 C3_1 C4_1 57.0(4) . . . . ? C2_1 C3_1 C4_1 C5_1 -57.0(4) . . . . ? C3_1 C4_1 C5_1 C6_1 57.0(4) . . . . ? C2_1 C1_1 C6_1 C5_1 57.0(4) . . . . ? P1 C1_1 C6_1 C5_1 -171.3(3) . . . . ? C4_1 C5_1 C6_1 C1_1 -56.5(4) . . . . ? C1_3 P1 C1_2 C6_2 -63.4(3) . . . . ? C1_1 P1 C1_2 C6_2 178.7(2) . . . . ? Pt1 P1 C1_2 C6_2 56.1(3) . . . . ? C1_3 P1 C1_2 C2_2 171.7(3) . . . . ? C1_1 P1 C1_2 C2_2 53.7(3) . . . . ? Pt1 P1 C1_2 C2_2 -68.9(3) . . . . ? C6_2 C1_2 C2_2 C3_2 57.6(4) . . . . ? P1 C1_2 C2_2 C3_2 -176.9(3) . . . . ? C1_2 C2_2 C3_2 C4_2 -57.1(4) . . . . ? C2_2 C3_2 C4_2 C5_2 56.0(4) . . . . ? C3_2 C4_2 C5_2 C6_2 -56.0(4) . . . . ? C4_2 C5_2 C6_2 C1_2 56.7(4) . . . . ? C2_2 C1_2 C6_2 C5_2 -57.4(4) . . . . ? P1 C1_2 C6_2 C5_2 176.2(3) . . . . ? C1_2 P1 C1_3 C6_3 -175.3(3) . . . . ? C1_1 P1 C1_3 C6_3 -62.6(3) . . . . ? Pt1 P1 C1_3 C6_3 64.7(3) . . . . ? C1_2 P1 C1_3 C2_3 -41.5(3) . . . . ? C1_1 P1 C1_3 C2_3 71.2(3) . . . . ? Pt1 P1 C1_3 C2_3 -161.5(3) . . . . ? C6_3 C1_3 C2_3 C3_3 -57.0(4) . . . . ? P1 C1_3 C2_3 C3_3 168.5(3) . . . . ? C1_3 C2_3 C3_3 C4_3 56.1(5) . . . . ? C2_3 C3_3 C4_3 C5_3 -54.1(5) . . . . ? C3_3 C4_3 C5_3 C6_3 52.3(6) . . . . ? C4_3 C5_3 C6_3 C1_3 -52.8(5) . . . . ? C2_3 C1_3 C6_3 C5_3 56.2(5) . . . . ? P1 C1_3 C6_3 C5_3 -166.8(3) . . . . ? B1 Pt1 P2 C1_6 -82.99(19) . . . . ? N1 Pt1 P2 C1_6 98.61(15) . . . . ? B1 Pt1 P2 C1_5 35.6(2) . . . . ? N1 Pt1 P2 C1_5 -142.79(15) . . . . ? B1 Pt1 P2 C1_4 161.63(19) . . . . ? N1 Pt1 P2 C1_4 -16.77(14) . . . . ? C1_6 P2 C1_4 C2_4 172.4(2) . . . . ? C1_5 P2 C1_4 C2_4 57.0(3) . . . . ? Pt1 P2 C1_4 C2_4 -69.8(2) . . . . ? C1_6 P2 C1_4 C6_4 43.2(3) . . . . ? C1_5 P2 C1_4 C6_4 -72.2(3) . . . . ? Pt1 P2 C1_4 C6_4 161.0(2) . . . . ? C6_4 C1_4 C2_4 C3_4 -55.8(4) . . . . ? P2 C1_4 C2_4 C3_4 172.1(2) . . . . ? C1_4 C2_4 C3_4 C4_4 56.3(4) . . . . ? C2_4 C3_4 C4_4 C5_4 -55.9(4) . . . . ? C3_4 C4_4 C5_4 C6_4 55.6(4) . . . . ? C4_4 C5_4 C6_4 C1_4 -55.1(4) . . . . ? C2_4 C1_4 C6_4 C5_4 55.0(4) . . . . ? P2 C1_4 C6_4 C5_4 -175.2(2) . . . . ? C1_6 P2 C1_5 C2_5 -64.3(3) . . . . ? C1_4 P2 C1_5 C2_5 49.0(3) . . . . ? Pt1 P2 C1_5 C2_5 176.6(3) . . . . ? C1_6 P2 C1_5 C6_5 166.4(3) . . . . ? C1_4 P2 C1_5 C6_5 -80.3(3) . . . . ? Pt1 P2 C1_5 C6_5 47.3(3) . . . . ? C6_5 C1_5 C2_5 C3_5 -57.5(5) . . . . ? P2 C1_5 C2_5 C3_5 171.4(3) . . . . ? C1_5 C2_5 C3_5 C4_5 54.4(5) . . . . ? C2_5 C3_5 C4_5 C5_5 -53.0(5) . . . . ? C3_5 C4_5 C5_5 C6_5 55.4(5) . . . . ? C4_5 C5_5 C6_5 C1_5 -58.4(5) . . . . ? C2_5 C1_5 C6_5 C5_5 59.4(4) . . . . ? P2 C1_5 C6_5 C5_5 -168.1(3) . . . . ? C1_5 P2 C1_6 C6_6 -51.2(3) . . . . ? C1_4 P2 C1_6 C6_6 -168.6(3) . . . . ? Pt1 P2 C1_6 C6_6 70.2(3) . . . . ? C1_5 P2 C1_6 C2_6 -175.2(2) . . . . ? C1_4 P2 C1_6 C2_6 67.4(3) . . . . ? Pt1 P2 C1_6 C2_6 -53.8(3) . . . . ? C6_6 C1_6 C2_6 C3_6 56.1(4) . . . . ? P2 C1_6 C2_6 C3_6 -177.9(3) . . . . ? C1_6 C2_6 C3_6 C4_6 -55.3(5) . . . . ? C2_6 C3_6 C4_6 C5_6 55.5(5) . . . . ? C3_6 C4_6 C5_6 C6_6 -57.5(5) . . . . ? C4_6 C5_6 C6_6 C1_6 58.2(4) . . . . ? C2_6 C1_6 C6_6 C5_6 -56.9(4) . . . . ? P2 C1_6 C6_6 C5_6 179.9(3) . . . . ? C1_8 B2 C1_7 C2_7 149.5(3) . . . . ? C1_10 B2 C1_7 C2_7 34.3(4) . . . . ? C1_9 B2 C1_7 C2_7 -87.4(3) . . . . ? C1_8 B2 C1_7 C6_7 -37.6(4) . . . . ? C1_10 B2 C1_7 C6_7 -152.8(3) . . . . ? C1_9 B2 C1_7 C6_7 85.5(3) . . . . ? C6_7 C1_7 C2_7 C3_7 -0.1(5) . . . . ? B2 C1_7 C2_7 C3_7 173.2(3) . . . . ? C1_7 C2_7 C3_7 C4_7 0.0(5) . . . . ? C1_7 C2_7 C3_7 C7_7 179.1(3) . . . . ? C2_7 C3_7 C4_7 C5_7 0.2(5) . . . . ? C7_7 C3_7 C4_7 C5_7 -178.9(3) . . . . ? C3_7 C4_7 C5_7 C6_7 -0.2(5) . . . . ? C3_7 C4_7 C5_7 C8_7 -178.3(3) . . . . ? C4_7 C5_7 C6_7 C1_7 0.1(5) . . . . ? C8_7 C5_7 C6_7 C1_7 178.2(3) . . . . ? C2_7 C1_7 C6_7 C5_7 0.1(5) . . . . ? B2 C1_7 C6_7 C5_7 -173.2(3) . . . . ? C4_7 C3_7 C7_7 F1_7 176.0(3) . . . . ? C2_7 C3_7 C7_7 F1_7 -3.0(5) . . . . ? C4_7 C3_7 C7_7 F2_7 -63.0(4) . . . . ? C2_7 C3_7 C7_7 F2_7 117.9(3) . . . . ? C4_7 C3_7 C7_7 F3_7 55.7(4) . . . . ? C2_7 C3_7 C7_7 F3_7 -123.4(3) . . . . ? C4_7 C5_7 C8_7 F4_7 69.4(4) . . . . ? C6_7 C5_7 C8_7 F4_7 -108.7(4) . . . . ? C4_7 C5_7 C8_7 F5_7 -50.1(4) . . . . ? C6_7 C5_7 C8_7 F5_7 131.9(3) . . . . ? C4_7 C5_7 C8_7 F6_7 -170.8(3) . . . . ? C6_7 C5_7 C8_7 F6_7 11.1(5) . . . . ? C1_7 B2 C1_8 C2_8 -38.0(4) . . . . ? C1_10 B2 C1_8 C2_8 82.5(3) . . . . ? C1_9 B2 C1_8 C2_8 -154.7(3) . . . . ? C1_7 B2 C1_8 C6_8 151.0(3) . . . . ? C1_10 B2 C1_8 C6_8 -88.5(3) . . . . ? C1_9 B2 C1_8 C6_8 34.4(4) . . . . ? C6_8 C1_8 C2_8 C3_8 0.1(5) . . . . ? B2 C1_8 C2_8 C3_8 -171.4(3) . . . . ? C1_8 C2_8 C3_8 C4_8 -0.4(5) . . . . ? C1_8 C2_8 C3_8 C7_8 178.0(3) . . . . ? C2_8 C3_8 C4_8 C5_8 0.0(5) . . . . ? C7_8 C3_8 C4_8 C5_8 -178.3(3) . . . . ? C3_8 C4_8 C5_8 C6_8 0.6(5) . . . . ? C3_8 C4_8 C5_8 C8_8 175.4(3) . . . . ? C4_8 C5_8 C6_8 C1_8 -0.9(5) . . . . ? C8_8 C5_8 C6_8 C1_8 -175.7(3) . . . . ? C2_8 C1_8 C6_8 C5_8 0.5(5) . . . . ? B2 C1_8 C6_8 C5_8 171.9(3) . . . . ? C4_8 C3_8 C7_8 F1_8 122.5(4) . . . . ? C2_8 C3_8 C7_8 F1_8 -55.9(5) . . . . ? C4_8 C3_8 C7_8 F3_8 0.5(5) . . . . ? C2_8 C3_8 C7_8 F3_8 -177.9(3) . . . . ? C4_8 C3_8 C7_8 F2_8 -118.9(4) . . . . ? C2_8 C3_8 C7_8 F2_8 62.7(4) . . . . ? C4_8 C5_8 C8_8 F6_8 150.9(3) . . . . ? C6_8 C5_8 C8_8 F6_8 -34.1(4) . . . . ? C4_8 C5_8 C8_8 F5_8 -89.2(4) . . . . ? C6_8 C5_8 C8_8 F5_8 85.7(4) . . . . ? C4_8 C5_8 C8_8 F4_8 29.9(4) . . . . ? C6_8 C5_8 C8_8 F4_8 -155.1(3) . . . . ? C1_7 B2 C1_9 C6_9 -81.0(3) . . . . ? C1_8 B2 C1_9 C6_9 40.5(4) . . . . ? C1_10 B2 C1_9 C6_9 157.9(3) . . . . ? C1_7 B2 C1_9 C2_9 89.9(3) . . . . ? C1_8 B2 C1_9 C2_9 -148.6(3) . . . . ? C1_10 B2 C1_9 C2_9 -31.2(4) . . . . ? C6_9 C1_9 C2_9 C3_9 -2.6(4) . . . . ? B2 C1_9 C2_9 C3_9 -174.1(3) . . . . ? C1_9 C2_9 C3_9 C4_9 3.7(5) . . . . ? C1_9 C2_9 C3_9 C7_9 -174.7(3) . . . . ? C2_9 C3_9 C4_9 C5_9 -1.0(5) . . . . ? C7_9 C3_9 C4_9 C5_9 177.3(3) . . . . ? C3_9 C4_9 C5_9 C6_9 -2.5(5) . . . . ? C3_9 C4_9 C5_9 C8_9 174.9(3) . . . . ? C4_9 C5_9 C6_9 C1_9 3.5(5) . . . . ? C8_9 C5_9 C6_9 C1_9 -173.9(3) . . . . ? C2_9 C1_9 C6_9 C5_9 -0.9(4) . . . . ? B2 C1_9 C6_9 C5_9 170.6(3) . . . . ? C4_9 C3_9 C7_9 F3B_9 128(2) . . . . ? C2_9 C3_9 C7_9 F3B_9 -54(2) . . . . ? C4_9 C3_9 C7_9 F1B_9 -13.5(15) . . . . ? C2_9 C3_9 C7_9 F1B_9 164.9(14) . . . . ? C4_9 C3_9 C7_9 F3A_9 -77.7(6) . . . . ? C2_9 C3_9 C7_9 F3A_9 100.6(6) . . . . ? C4_9 C3_9 C7_9 F2A_9 155.9(5) . . . . ? C2_9 C3_9 C7_9 F2A_9 -25.8(6) . . . . ? C4_9 C3_9 C7_9 F1A_9 40.8(6) . . . . ? C2_9 C3_9 C7_9 F1A_9 -140.8(5) . . . . ? C4_9 C3_9 C7_9 F2B_9 -121.3(14) . . . . ? C2_9 C3_9 C7_9 F2B_9 57.0(14) . . . . ? C4_9 C5_9 C8_9 F5_9 132.9(3) . . . . ? C6_9 C5_9 C8_9 F5_9 -49.7(5) . . . . ? C4_9 C5_9 C8_9 F4_9 9.6(5) . . . . ? C6_9 C5_9 C8_9 F4_9 -173.0(3) . . . . ? C4_9 C5_9 C8_9 F6_9 -107.5(4) . . . . ? C6_9 C5_9 C8_9 F6_9 69.9(4) . . . . ? C1_7 B2 C1_10 C6_10 -144.8(3) . . . . ? C1_8 B2 C1_10 C6_10 94.8(3) . . . . ? C1_9 B2 C1_10 C6_10 -28.9(4) . . . . ? C1_7 B2 C1_10 C2_10 41.0(4) . . . . ? C1_8 B2 C1_10 C2_10 -79.4(3) . . . . ? C1_9 B2 C1_10 C2_10 157.0(3) . . . . ? C6_10 C1_10 C2_10 C3_10 0.7(5) . . . . ? B2 C1_10 C2_10 C3_10 175.2(3) . . . . ? C1_10 C2_10 C3_10 C4_10 2.4(5) . . . . ? C1_10 C2_10 C3_10 C7_10 -175.3(3) . . . . ? C2_10 C3_10 C4_10 C5_10 -2.8(6) . . . . ? C7_10 C3_10 C4_10 C5_10 174.9(4) . . . . ? C3_10 C4_10 C5_10 C6_10 0.0(6) . . . . ? C3_10 C4_10 C5_10 C8_10 -177.9(4) . . . . ? C4_10 C5_10 C6_10 C1_10 3.2(6) . . . . ? C8_10 C5_10 C6_10 C1_10 -178.9(4) . . . . ? C2_10 C1_10 C6_10 C5_10 -3.4(5) . . . . ? B2 C1_10 C6_10 C5_10 -177.9(3) . . . . ? C4_10 C3_10 C7_10 F3_10 15.8(5) . . . . ? C2_10 C3_10 C7_10 F3_10 -166.5(3) . . . . ? C4_10 C3_10 C7_10 F1_10 -105.2(5) . . . . ? C2_10 C3_10 C7_10 F1_10 72.5(5) . . . . ? C4_10 C3_10 C7_10 F2_10 134.7(4) . . . . ? C2_10 C3_10 C7_10 F2_10 -47.6(5) . . . . ? C4_10 C5_10 C8_10 F6_10 -166.3(6) . . . . ? C6_10 C5_10 C8_10 F6_10 15.7(8) . . . . ? C4_10 C5_10 C8_10 F4_10 -40.3(6) . . . . ? C6_10 C5_10 C8_10 F4_10 141.7(4) . . . . ? C4_10 C5_10 C8_10 F5_10 75.7(6) . . . . ? C6_10 C5_10 C8_10 F5_10 -102.2(5) . . . . ? _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 2.452 _refine_diff_density_min -1.795 _refine_diff_density_rms 0.099 # Attachment '5-kr475.cif' data_kr475 _database_code_depnum_ccdc_archive 'CCDC 777643' _publ_section_abstract ; We have extended the reactivity patterns of oxoboryl complexes inter alia leading to the unprecedented B=O species trans-[(Cy3P)2(MeCN)Pt(B=O)] [B{C6H3 3,5-(CF3)2}4] (Cy = cyclohexyl) and trans [(Cy3P)2BrPt{B=OB(C6F5)3}], which were synthesized and fully characterized. Structural and IR data indicate a significant alteration in the B=O bond strength underlining the novel oxoboryl complexes' close relationship with the well investigated and valuable class of carbonyl complexes. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C60 H75 B2 Br F18 O P2 Pt' _chemical_formula_sum 'C60 H75 B2 Br F18 O P2 Pt' _chemical_formula_weight 1512.76 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Br Br -0.2901 2.4595 '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 13.507(4) _cell_length_b 13.589(4) _cell_length_c 18.517(6) _cell_angle_alpha 84.383(14) _cell_angle_beta 88.103(13) _cell_angle_gamma 80.059(12) _cell_volume 3331.3(17) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9713 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 26.71 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.508 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1516 _exptl_absorpt_coefficient_mu 2.842 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5692 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details 'Sadabs 2008/1 (Brucker 2008)' _exptl_special_details ; ? ; _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 APEX-II CCD' _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 14106 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0305 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.11 _diffrn_reflns_theta_max 26.79 _reflns_number_total 14106 _reflns_number_gt 12924 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 2008.3 (Bruker AXS)' _computing_cell_refinement 'Saint+ ver. 7.53A (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.53A (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)' # 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 0.500 0.000 0.500 229 64 ' ' 2 0.500 0.000 1.000 118 43 ' ' _platon_squeeze_details ; ; _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. The crystals were obtained from mixture of hexane and DCM; unfortuantely the solvents molecules could not be refined (partial overlaping of solvent molecules). For this reason the original HKL-files were re-computed using Squeeze (A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13). ; _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^)+(0.0219P)^2^+5.1374P] 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 14106 _refine_ls_number_parameters 776 _refine_ls_number_restraints 630 _refine_ls_R_factor_all 0.0292 _refine_ls_R_factor_gt 0.0248 _refine_ls_wR_factor_ref 0.0608 _refine_ls_wR_factor_gt 0.0583 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.092 _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 0.067212(7) 0.904108(7) 0.243358(5) 0.01278(4) Uani 1 1 d . . . Br1 Br -0.00540(2) 1.086063(19) 0.245825(16) 0.02174(7) Uani 1 1 d . . . B1 B 0.1239(2) 0.7657(2) 0.23353(15) 0.0137(6) Uani 1 1 d . . . O1 O 0.16058(14) 0.67799(13) 0.22477(10) 0.0155(4) Uani 1 1 d . . . P1 P -0.09082(5) 0.86408(5) 0.22030(4) 0.01429(14) Uani 1 1 d . . . C1_1 C -0.1043(2) 0.74496(19) 0.27397(14) 0.0170(5) Uani 1 1 d . . . H1_1 H -0.0545 0.6924 0.2521 0.020 Uiso 1 1 calc R . . C2_1 C -0.0735(2) 0.7401(2) 0.35365(15) 0.0217(6) Uani 1 1 d . . . H2A_1 H -0.0074 0.7617 0.3560 0.026 Uiso 1 1 calc R . . H2B_1 H -0.1235 0.7862 0.3801 0.026 Uiso 1 1 calc R . . C3_1 C -0.0671(3) 0.6331(2) 0.38932(16) 0.0292(7) Uani 1 1 d . . . H3A_1 H -0.0138 0.5881 0.3648 0.035 Uiso 1 1 calc R . . H3B_1 H -0.0487 0.6310 0.4408 0.035 Uiso 1 1 calc R . . C4_1 C -0.1666(3) 0.5963(2) 0.38501(18) 0.0336(8) Uani 1 1 d . . . H4A_1 H -0.2183 0.6370 0.4139 0.040 Uiso 1 1 calc R . . H4B_1 H -0.1591 0.5257 0.4060 0.040 Uiso 1 1 calc R . . C5_1 C -0.2007(3) 0.6039(2) 0.30648(18) 0.0293(7) Uani 1 1 d . . . H5A_1 H -0.2679 0.5842 0.3056 0.035 Uiso 1 1 calc R . . H5B_1 H -0.1533 0.5566 0.2791 0.035 Uiso 1 1 calc R . . C6_1 C -0.2058(2) 0.7107(2) 0.26954(16) 0.0220(6) Uani 1 1 d . . . H6A_1 H -0.2240 0.7123 0.2180 0.026 Uiso 1 1 calc R . . H6B_1 H -0.2584 0.7571 0.2936 0.026 Uiso 1 1 calc R . . C1_2 C -0.1065(2) 0.84215(19) 0.12504(14) 0.0172(6) Uani 1 1 d . . . H1_2 H -0.1755 0.8260 0.1207 0.021 Uiso 1 1 calc R . . C2_2 C -0.0316(3) 0.7540(2) 0.10023(15) 0.0256(7) Uani 1 1 d . . . H2A_2 H -0.0390 0.6924 0.1316 0.031 Uiso 1 1 calc R . . H2B_2 H 0.0377 0.7669 0.1055 0.031 Uiso 1 1 calc R . . C3_2 C -0.0479(3) 0.7379(2) 0.02085(15) 0.0303(7) Uani 1 1 d . . . H3A_2 H 0.0037 0.6824 0.0058 0.036 Uiso 1 1 calc R . . H3B_2 H -0.1148 0.7188 0.0164 0.036 Uiso 1 1 calc R . . C4_2 C -0.0415(2) 0.8327(2) -0.02881(15) 0.0258(7) Uani 1 1 d . . . H4A_2 H -0.0562 0.8219 -0.0792 0.031 Uiso 1 1 calc R . . H4B_2 H 0.0274 0.8481 -0.0282 0.031 Uiso 1 1 calc R . . C5_2 C -0.1163(2) 0.9209(2) -0.00414(15) 0.0236(6) Uani 1 1 d . . . H5A_2 H -0.1856 0.9080 -0.0094 0.028 Uiso 1 1 calc R . . H5B_2 H -0.1089 0.9824 -0.0357 0.028 Uiso 1 1 calc R . . C6_2 C -0.1004(2) 0.9377(2) 0.07496(15) 0.0210(6) Uani 1 1 d . . . H6A_2 H -0.1523 0.9931 0.0898 0.025 Uiso 1 1 calc R . . H6B_2 H -0.0337 0.9572 0.0795 0.025 Uiso 1 1 calc R . . C1_3 C -0.1987(2) 0.96299(19) 0.23837(15) 0.0174(6) Uani 1 1 d . . . H1_3 H -0.1801 1.0270 0.2150 0.021 Uiso 1 1 calc R . . C2_3 C -0.2996(2) 0.9549(2) 0.20485(16) 0.0232(6) Uani 1 1 d . . . H2A_3 H -0.2898 0.9479 0.1523 0.028 Uiso 1 1 calc R . . H2B_3 H -0.3242 0.8945 0.2278 0.028 Uiso 1 1 calc R . . C3_3 C -0.3773(2) 1.0481(2) 0.21626(16) 0.0245(6) Uani 1 1 d . . . H3A_3 H -0.3556 1.1074 0.1890 0.029 Uiso 1 1 calc R . . H3B_3 H -0.4425 1.0402 0.1968 0.029 Uiso 1 1 calc R . . C4_3 C -0.3908(2) 1.0660(2) 0.29632(17) 0.0257(6) Uani 1 1 d . . . H4A_3 H -0.4385 1.1291 0.3013 0.031 Uiso 1 1 calc R . . H4B_3 H -0.4195 1.0103 0.3229 0.031 Uiso 1 1 calc R . . C5_3 C -0.2908(2) 1.0727(2) 0.32922(16) 0.0236(6) Uani 1 1 d . . . H5A_3 H -0.3007 1.0814 0.3816 0.028 Uiso 1 1 calc R . . H5B_3 H -0.2650 1.1320 0.3055 0.028 Uiso 1 1 calc R . . C6_3 C -0.2138(2) 0.9780(2) 0.31953(15) 0.0201(6) Uani 1 1 d . . . H6A_3 H -0.2376 0.9190 0.3455 0.024 Uiso 1 1 calc R . . H6B_3 H -0.1490 0.9843 0.3406 0.024 Uiso 1 1 calc R . . P2 P 0.22193(5) 0.93214(5) 0.28456(4) 0.01339(13) Uani 1 1 d . . . C1_4 C 0.3323(2) 0.83678(19) 0.26290(14) 0.0155(5) Uani 1 1 d . . . H1_4 H 0.3091 0.7706 0.2719 0.019 Uiso 1 1 calc R . . C2_4 C 0.4259(2) 0.8277(2) 0.30980(15) 0.0195(6) Uani 1 1 d . . . H2A_4 H 0.4562 0.8891 0.3004 0.023 Uiso 1 1 calc R . . H2B_4 H 0.4064 0.8205 0.3618 0.023 Uiso 1 1 calc R . . C3_4 C 0.5027(2) 0.7358(2) 0.29165(15) 0.0208(6) Uani 1 1 d . . . H3A_4 H 0.5639 0.7320 0.3205 0.025 Uiso 1 1 calc R . . H3B_4 H 0.4740 0.6742 0.3055 0.025 Uiso 1 1 calc R . . C4_4 C 0.5317(2) 0.7403(2) 0.21066(16) 0.0225(6) Uani 1 1 d . . . H4A_4 H 0.5684 0.7969 0.1980 0.027 Uiso 1 1 calc R . . H4B_4 H 0.5770 0.6775 0.2006 0.027 Uiso 1 1 calc R . . C5_4 C 0.4388(2) 0.7539(2) 0.16395(15) 0.0201(6) Uani 1 1 d . . . H5A_4 H 0.4068 0.6933 0.1722 0.024 Uiso 1 1 calc R . . H5B_4 H 0.4588 0.7617 0.1121 0.024 Uiso 1 1 calc R . . C6_4 C 0.3633(2) 0.8458(2) 0.18205(14) 0.0183(6) Uani 1 1 d . . . H6A_4 H 0.3030 0.8522 0.1518 0.022 Uiso 1 1 calc R . . H6B_4 H 0.3937 0.9069 0.1707 0.022 Uiso 1 1 calc R . . C1_5 C 0.2469(2) 1.06022(18) 0.25850(14) 0.0159(5) Uani 1 1 d . . . H1_5 H 0.1885 1.1054 0.2788 0.019 Uiso 1 1 calc R . . C2_5 C 0.2447(2) 1.0900(2) 0.17651(15) 0.0211(6) Uani 1 1 d . . . H2A_5 H 0.1837 1.0729 0.1560 0.025 Uiso 1 1 calc R . . H2B_5 H 0.3042 1.0524 0.1528 0.025 Uiso 1 1 calc R . . C3_5 C 0.2445(2) 1.2035(2) 0.16171(16) 0.0252(7) Uani 1 1 d . . . H3A_5 H 0.2465 1.2219 0.1087 0.030 Uiso 1 1 calc R . . H3B_5 H 0.1817 1.2408 0.1816 0.030 Uiso 1 1 calc R . . C4_5 C 0.3348(3) 1.2332(2) 0.19634(18) 0.0300(7) Uani 1 1 d . . . H4A_5 H 0.3974 1.2019 0.1725 0.036 Uiso 1 1 calc R . . H4B_5 H 0.3305 1.3069 0.1887 0.036 Uiso 1 1 calc R . . C5_5 C 0.3385(2) 1.2003(2) 0.27699(16) 0.0240(6) Uani 1 1 d . . . H5A_5 H 0.2792 1.2372 0.3016 0.029 Uiso 1 1 calc R . . H5B_5 H 0.3996 1.2174 0.2973 0.029 Uiso 1 1 calc R . . C6_5 C 0.3394(2) 1.0876(2) 0.29210(16) 0.0208(6) Uani 1 1 d . . . H6A_5 H 0.3388 1.0689 0.3451 0.025 Uiso 1 1 calc R . . H6B_5 H 0.4013 1.0501 0.2711 0.025 Uiso 1 1 calc R . . C1_6 C 0.2175(2) 0.92084(18) 0.38487(13) 0.0148(5) Uani 1 1 d . . . H1_6 H 0.2844 0.9312 0.4014 0.018 Uiso 1 1 calc R . . C2_6 C 0.1378(2) 1.0005(2) 0.41675(15) 0.0213(6) Uani 1 1 d . . . H2A_6 H 0.1491 1.0683 0.3974 0.026 Uiso 1 1 calc R . . H2B_6 H 0.0701 0.9923 0.4021 0.026 Uiso 1 1 calc R . . C3_6 C 0.1432(2) 0.9904(2) 0.49943(15) 0.0231(6) Uani 1 1 d . . . H3A_6 H 0.2093 1.0037 0.5139 0.028 Uiso 1 1 calc R . . H3B_6 H 0.0904 1.0411 0.5192 0.028 Uiso 1 1 calc R . . C4_6 C 0.1292(2) 0.8859(2) 0.53152(15) 0.0236(6) Uani 1 1 d . . . H4A_6 H 0.1365 0.8806 0.5849 0.028 Uiso 1 1 calc R . . H4B_6 H 0.0607 0.8750 0.5212 0.028 Uiso 1 1 calc R . . C5_6 C 0.2065(2) 0.8056(2) 0.49958(15) 0.0209(6) Uani 1 1 d . . . H5A_6 H 0.1932 0.7384 0.5187 0.025 Uiso 1 1 calc R . . H5B_6 H 0.2746 0.8118 0.5148 0.025 Uiso 1 1 calc R . . C6_6 C 0.2028(2) 0.81552(19) 0.41653(14) 0.0191(6) Uani 1 1 d . . . H6A_6 H 0.1370 0.8024 0.4013 0.023 Uiso 1 1 calc R . . H6B_6 H 0.2561 0.7648 0.3973 0.023 Uiso 1 1 calc R . . B2 B 0.2127(2) 0.5712(2) 0.20350(16) 0.0147(6) Uani 1 1 d . . . C1_7 C 0.1292(2) 0.49831(18) 0.21783(14) 0.0160(5) Uani 1 1 d . . . C2_7 C 0.1189(2) 0.44082(19) 0.28365(14) 0.0185(6) Uani 1 1 d . . . H2_7 H 0.1653 0.4411 0.3211 0.022 Uiso 1 1 calc R . . C3_7 C 0.0436(2) 0.38352(17) 0.29634(12) 0.0214(6) Uani 1 1 d D A . C4_7 C -0.0252(2) 0.3803(2) 0.24385(16) 0.0231(6) Uani 1 1 d . . . H4_7 H -0.0767 0.3409 0.2525 0.028 Uiso 1 1 calc R . . C5_7 C -0.01686(18) 0.43685(18) 0.17736(13) 0.0200(6) Uani 1 1 d D . . C6_7 C 0.0582(2) 0.49353(19) 0.16488(15) 0.0177(6) Uani 1 1 d . . . H6_7 H 0.0622 0.5307 0.1190 0.021 Uiso 1 1 calc R . . C7_7 C 0.03516(15) 0.32793(14) 0.36937(12) 0.0278(7) Uani 1 1 d D . . F1_7a F 0.0336(3) 0.38654(15) 0.42278(10) 0.0571(9) Uani 0.844(3) 1 d PD A 1 F2_7a F 0.1106(2) 0.2527(2) 0.38262(15) 0.0689(11) Uani 0.844(3) 1 d PD A 1 F3_7a F -0.0485(2) 0.2886(3) 0.37798(15) 0.0778(12) Uani 0.844(3) 1 d PD A 1 F1_7b F 0.0307(14) 0.2314(3) 0.3663(3) 0.0571(9) Uani 0.156(3) 1 d PD A 2 F2_7b F -0.0458(8) 0.3642(9) 0.4074(5) 0.0689(11) Uani 0.156(3) 1 d PD A 2 F3_7b F 0.1132(7) 0.3289(12) 0.4113(4) 0.0778(12) Uani 0.156(3) 1 d PD A 2 C8_7 C -0.09755(16) 0.43985(13) 0.12275(11) 0.0273(7) Uani 1 1 d D . . F4_7 F -0.11596(16) 0.34877(12) 0.11386(11) 0.0463(5) Uani 1 1 d D . . F5_7 F -0.18447(13) 0.49329(17) 0.14286(11) 0.0509(6) Uani 1 1 d D . . F6_7 F -0.07436(13) 0.48039(13) 0.05744(8) 0.0324(4) Uani 1 1 d D . . C1_8 C 0.3069(2) 0.53731(18) 0.25863(14) 0.0154(5) Uani 1 1 d . . . C2_8 C 0.3992(2) 0.48403(18) 0.23838(14) 0.0164(5) Uani 1 1 d . . . H2_8 H 0.4116 0.4728 0.1888 0.020 Uiso 1 1 calc R . . C3_8 C 0.47439(17) 0.44642(17) 0.28879(14) 0.0188(6) Uani 1 1 d D . . C4_8 C 0.4590(2) 0.4625(2) 0.36159(15) 0.0209(6) Uani 1 1 d . . . H4_8 H 0.5096 0.4365 0.3961 0.025 Uiso 1 1 calc R . . C5_8 C 0.3678(2) 0.51733(18) 0.38284(11) 0.0189(6) Uani 1 1 d D . . C6_8 C 0.2937(2) 0.55453(19) 0.33244(14) 0.0173(6) Uani 1 1 d . . . H6_8 H 0.2324 0.5926 0.3481 0.021 Uiso 1 1 calc R . . C7_8 C 0.57265(17) 0.39094(14) 0.26320(10) 0.0260(7) Uani 1 1 d D . . F1_8 F 0.63200(15) 0.45187(14) 0.23211(14) 0.0608(7) Uani 1 1 d D . . F2_8 F 0.62501(17) 0.33515(18) 0.31652(10) 0.0682(8) Uani 1 1 d D . . F3_8 F 0.56229(14) 0.32941(14) 0.21349(11) 0.0472(6) Uani 1 1 d D . . C8_8 C 0.35066(13) 0.53845(12) 0.46093(12) 0.0235(6) Uani 1 1 d D . . F4_8 F 0.39338(15) 0.46233(12) 0.50669(9) 0.0382(5) Uani 1 1 d D . . F5_8 F 0.25343(12) 0.55641(14) 0.47886(9) 0.0327(4) Uani 1 1 d D . . F6_8 F 0.38841(13) 0.61846(12) 0.47575(9) 0.0327(4) Uani 1 1 d D . . C1_9 C 0.2478(2) 0.58356(19) 0.11867(14) 0.0150(5) Uani 1 1 d . . . C2_9 C 0.2514(2) 0.67549(19) 0.07894(14) 0.0157(5) Uani 1 1 d . . . H2_9 H 0.2270 0.7356 0.1008 0.019 Uiso 1 1 calc R . . C3_9 C 0.28956(19) 0.68179(16) 0.00835(13) 0.0182(6) Uani 1 1 d D . . C4_9 C 0.3278(2) 0.5954(2) -0.02540(15) 0.0204(6) Uani 1 1 d . . . H4_9 H 0.3560 0.5997 -0.0730 0.024 Uiso 1 1 calc R . . C5_9 C 0.3232(2) 0.50367(17) 0.01259(13) 0.0207(6) Uani 1 1 d D . . C6_9 C 0.2827(2) 0.49799(19) 0.08287(14) 0.0175(6) Uani 1 1 d . . . H6_9 H 0.2786 0.4339 0.1072 0.021 Uiso 1 1 calc R . . C7_9 C 0.29371(13) 0.78145(16) -0.03261(10) 0.0229(6) Uani 1 1 d D . . F1_9 F 0.26169(19) 0.85831(12) 0.00642(10) 0.0540(7) Uani 1 1 d D . . F2_9 F 0.23779(15) 0.79803(14) -0.09175(9) 0.0432(5) Uani 1 1 d D . . F3_9 F 0.38621(13) 0.79128(15) -0.05526(12) 0.0528(6) Uani 1 1 d D . . C8_9 C 0.36496(14) 0.40781(16) -0.01986(10) 0.0291(7) Uani 1 1 d D . . F4_9 F 0.29444(15) 0.35426(14) -0.03145(12) 0.0522(6) Uani 1 1 d D . . F5_9 F 0.41183(19) 0.42328(15) -0.08308(10) 0.0613(7) Uani 1 1 d D . . F6_9 F 0.43130(15) 0.34809(14) 0.02326(10) 0.0478(6) Uani 1 1 d 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 0.00891(6) 0.01148(5) 0.01776(5) -0.00351(3) -0.00033(4) 0.00004(4) Br1 0.01409(14) 0.01388(12) 0.03681(16) -0.00474(11) -0.00245(12) 0.00052(10) B1 0.0073(14) 0.0207(14) 0.0142(13) -0.0055(11) 0.0008(11) -0.0036(11) O1 0.0134(10) 0.0139(9) 0.0187(9) -0.0020(7) -0.0014(7) -0.0005(7) P1 0.0105(3) 0.0144(3) 0.0179(3) -0.0038(2) 0.0001(3) -0.0009(3) C1_1 0.0140(14) 0.0171(12) 0.0196(13) -0.0027(10) 0.0009(11) -0.0017(11) C2_1 0.0222(16) 0.0233(14) 0.0196(14) -0.0033(11) -0.0002(12) -0.0028(12) C3_1 0.0338(19) 0.0283(16) 0.0227(15) 0.0006(12) 0.0035(13) -0.0002(14) C4_1 0.039(2) 0.0223(15) 0.0362(18) 0.0033(13) 0.0161(15) -0.0041(14) C5_1 0.0239(18) 0.0206(14) 0.0442(19) -0.0035(13) 0.0080(14) -0.0071(13) C6_1 0.0159(15) 0.0191(13) 0.0319(15) -0.0030(11) 0.0028(12) -0.0054(11) C1_2 0.0142(14) 0.0187(13) 0.0191(13) -0.0030(10) -0.0030(11) -0.0028(11) C2_2 0.0339(19) 0.0211(14) 0.0183(14) -0.0035(11) 0.0001(13) 0.0058(13) C3_2 0.045(2) 0.0242(15) 0.0195(14) -0.0074(11) -0.0005(14) 0.0025(14) C4_2 0.0244(17) 0.0323(16) 0.0190(14) -0.0021(12) 0.0002(12) -0.0004(13) C5_2 0.0234(17) 0.0240(14) 0.0219(14) 0.0015(11) -0.0032(12) -0.0012(12) C6_2 0.0232(16) 0.0188(13) 0.0202(14) -0.0018(11) 0.0001(12) -0.0014(11) C1_3 0.0112(14) 0.0163(12) 0.0240(14) -0.0046(10) -0.0002(11) 0.0007(10) C2_3 0.0136(15) 0.0272(15) 0.0291(15) -0.0087(12) -0.0010(12) -0.0004(12) C3_3 0.0112(15) 0.0286(15) 0.0315(16) -0.0025(12) -0.0013(12) 0.0029(12) C4_3 0.0142(15) 0.0259(15) 0.0353(17) -0.0068(12) 0.0024(13) 0.0030(12) C5_3 0.0177(16) 0.0252(14) 0.0272(15) -0.0096(12) 0.0020(12) 0.0021(12) C6_3 0.0132(15) 0.0215(13) 0.0251(14) -0.0059(11) -0.0015(11) 0.0004(11) P2 0.0099(3) 0.0129(3) 0.0174(3) -0.0031(2) 0.0004(3) -0.0010(3) C1_4 0.0109(14) 0.0159(12) 0.0200(13) -0.0049(10) 0.0006(11) -0.0011(10) C2_4 0.0134(14) 0.0208(13) 0.0239(14) -0.0072(11) -0.0017(11) 0.0011(11) C3_4 0.0104(14) 0.0215(13) 0.0294(15) -0.0054(11) -0.0026(12) 0.0022(11) C4_4 0.0130(15) 0.0231(14) 0.0325(16) -0.0114(12) 0.0041(12) -0.0019(11) C5_4 0.0179(15) 0.0208(13) 0.0219(14) -0.0065(11) 0.0023(11) -0.0023(11) C6_4 0.0148(15) 0.0180(13) 0.0218(13) -0.0032(10) 0.0006(11) -0.0015(11) C1_5 0.0131(14) 0.0128(12) 0.0219(13) -0.0029(10) 0.0003(11) -0.0022(10) C2_5 0.0243(16) 0.0165(13) 0.0217(14) -0.0009(10) -0.0004(12) -0.0019(11) C3_5 0.0285(18) 0.0181(13) 0.0280(15) 0.0042(11) -0.0048(13) -0.0041(12) C4_5 0.0263(18) 0.0187(14) 0.0445(19) 0.0076(13) -0.0050(15) -0.0079(13) C5_5 0.0189(16) 0.0184(13) 0.0364(16) -0.0036(12) -0.0081(13) -0.0060(11) C6_5 0.0159(15) 0.0188(13) 0.0281(15) 0.0006(11) -0.0029(12) -0.0046(11) C1_6 0.0122(14) 0.0161(12) 0.0159(12) -0.0026(10) 0.0005(10) -0.0017(10) C2_6 0.0212(16) 0.0192(13) 0.0211(14) -0.0037(11) 0.0033(12) 0.0038(11) C3_6 0.0198(16) 0.0256(14) 0.0225(14) -0.0082(11) 0.0024(12) 0.0030(12) C4_6 0.0206(16) 0.0307(15) 0.0190(14) -0.0023(11) 0.0039(12) -0.0036(12) C5_6 0.0215(16) 0.0213(13) 0.0193(13) -0.0002(11) 0.0021(12) -0.0035(12) C6_6 0.0186(15) 0.0173(13) 0.0216(14) -0.0027(10) 0.0010(11) -0.0034(11) B2 0.0150(16) 0.0119(13) 0.0169(14) -0.0032(10) -0.0008(12) 0.0002(11) C1_7 0.0147(14) 0.0118(11) 0.0206(13) -0.0033(10) 0.0008(11) 0.0013(10) C2_7 0.0194(15) 0.0164(12) 0.0188(13) -0.0041(10) 0.0010(11) 0.0001(11) C3_7 0.0247(16) 0.0136(12) 0.0250(14) -0.0039(10) 0.0076(12) -0.0016(11) C4_7 0.0208(16) 0.0185(13) 0.0319(16) -0.0076(11) 0.0079(13) -0.0072(12) C5_7 0.0163(15) 0.0176(13) 0.0268(14) -0.0086(11) 0.0023(12) -0.0013(11) C6_7 0.0165(15) 0.0142(12) 0.0220(13) -0.0045(10) 0.0022(11) -0.0010(11) C7_7 0.0308(19) 0.0223(14) 0.0306(16) -0.0016(12) 0.0081(14) -0.0075(13) F1_7a 0.118(3) 0.0313(13) 0.0207(11) -0.0035(9) 0.0083(14) -0.0091(15) F2_7a 0.078(2) 0.0480(16) 0.0552(17) 0.0314(13) 0.0272(16) 0.0345(15) F3_7a 0.078(3) 0.122(3) 0.0459(17) 0.0289(18) -0.0005(16) -0.074(2) F1_7b 0.118(3) 0.0313(13) 0.0207(11) -0.0035(9) 0.0083(14) -0.0091(15) F2_7b 0.078(2) 0.0480(16) 0.0552(17) 0.0314(13) 0.0272(16) 0.0345(15) F3_7b 0.078(3) 0.122(3) 0.0459(17) 0.0289(18) -0.0005(16) -0.074(2) C8_7 0.0198(17) 0.0328(16) 0.0327(17) -0.0107(13) 0.0009(13) -0.0098(13) F4_7 0.0555(15) 0.0424(11) 0.0504(12) -0.0079(9) -0.0137(11) -0.0302(11) F5_7 0.0195(11) 0.0867(17) 0.0451(12) -0.0292(12) -0.0028(9) 0.0084(11) F6_7 0.0282(11) 0.0443(11) 0.0280(9) -0.0051(8) -0.0049(8) -0.0132(8) C1_8 0.0141(14) 0.0115(11) 0.0210(13) -0.0007(10) -0.0020(11) -0.0033(10) C2_8 0.0169(15) 0.0148(12) 0.0181(13) -0.0015(10) -0.0001(11) -0.0042(11) C3_8 0.0155(15) 0.0159(12) 0.0245(14) -0.0025(10) 0.0000(11) -0.0015(11) C4_8 0.0196(16) 0.0194(13) 0.0226(14) 0.0015(11) -0.0041(12) -0.0017(11) C5_8 0.0215(16) 0.0168(12) 0.0180(13) -0.0013(10) -0.0010(11) -0.0025(11) C6_8 0.0162(15) 0.0152(12) 0.0205(13) -0.0025(10) 0.0005(11) -0.0019(11) C7_8 0.0185(16) 0.0283(15) 0.0290(15) -0.0036(12) -0.0020(13) 0.0033(13) F1_8 0.0280(12) 0.0425(12) 0.111(2) -0.0134(13) 0.0314(13) -0.0051(10) F2_8 0.0491(15) 0.0905(19) 0.0416(12) 0.0018(12) -0.0044(11) 0.0501(14) F3_8 0.0264(11) 0.0521(13) 0.0645(14) -0.0379(11) 0.0002(10) 0.0074(9) C8_8 0.0213(16) 0.0266(15) 0.0205(14) -0.0019(11) -0.0025(12) 0.0021(12) F4_8 0.0494(13) 0.0393(10) 0.0191(9) 0.0033(7) -0.0051(8) 0.0089(9) F5_8 0.0288(11) 0.0469(11) 0.0208(9) -0.0040(8) 0.0039(8) -0.0026(9) F6_8 0.0324(11) 0.0365(10) 0.0300(9) -0.0144(8) -0.0058(8) -0.0007(8) C1_9 0.0100(13) 0.0181(12) 0.0169(12) -0.0032(10) -0.0019(10) -0.0008(10) C2_9 0.0117(14) 0.0157(12) 0.0199(13) -0.0037(10) -0.0018(11) -0.0017(10) C3_9 0.0136(14) 0.0207(13) 0.0197(13) -0.0010(10) -0.0030(11) -0.0017(11) C4_9 0.0197(16) 0.0244(14) 0.0166(13) -0.0034(11) -0.0001(11) -0.0016(12) C5_9 0.0175(15) 0.0223(14) 0.0214(14) -0.0067(11) -0.0013(11) 0.0017(11) C6_9 0.0168(15) 0.0151(12) 0.0198(13) -0.0014(10) -0.0019(11) -0.0003(11) C7_9 0.0200(16) 0.0266(15) 0.0212(14) 0.0027(11) 0.0020(12) -0.0048(12) F1_9 0.108(2) 0.0178(9) 0.0334(11) 0.0025(8) 0.0144(12) -0.0078(11) F2_9 0.0530(14) 0.0381(11) 0.0396(11) 0.0180(9) -0.0237(10) -0.0183(10) F3_9 0.0260(12) 0.0445(12) 0.0821(17) 0.0309(11) 0.0005(11) -0.0108(9) C8_9 0.036(2) 0.0263(15) 0.0239(15) -0.0076(12) 0.0008(14) 0.0022(14) F4_9 0.0483(14) 0.0352(11) 0.0777(16) -0.0326(11) -0.0048(12) -0.0040(10) F5_9 0.098(2) 0.0384(12) 0.0389(12) -0.0104(9) 0.0384(13) 0.0075(12) F6_9 0.0521(14) 0.0366(11) 0.0457(12) -0.0141(9) -0.0094(10) 0.0250(10) _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 1.928(3) . ? Pt1 P2 2.3520(9) . ? Pt1 P1 2.3540(9) . ? Pt1 Br1 2.5020(8) . ? B1 O1 1.234(3) . ? O1 B2 1.581(3) . ? P1 C1_2 1.842(3) . ? P1 C1_1 1.848(3) . ? P1 C1_3 1.850(3) . ? C1_1 C6_1 1.529(4) . ? C1_1 C2_1 1.538(4) . ? C1_1 H1_1 1.0000 . ? C2_1 C3_1 1.526(4) . ? C2_1 H2A_1 0.9900 . ? C2_1 H2B_1 0.9900 . ? C3_1 C4_1 1.519(5) . ? C3_1 H3A_1 0.9900 . ? C3_1 H3B_1 0.9900 . ? C4_1 C5_1 1.529(5) . ? C4_1 H4A_1 0.9900 . ? C4_1 H4B_1 0.9900 . ? C5_1 C6_1 1.535(4) . ? C5_1 H5A_1 0.9900 . ? C5_1 H5B_1 0.9900 . ? C6_1 H6A_1 0.9900 . ? C6_1 H6B_1 0.9900 . ? C1_2 C2_2 1.526(4) . ? C1_2 C6_2 1.532(4) . ? C1_2 H1_2 1.0000 . ? C2_2 C3_2 1.536(4) . ? C2_2 H2A_2 0.9900 . ? C2_2 H2B_2 0.9900 . ? C3_2 C4_2 1.521(4) . ? C3_2 H3A_2 0.9900 . ? C3_2 H3B_2 0.9900 . ? C4_2 C5_2 1.524(4) . ? C4_2 H4A_2 0.9900 . ? C4_2 H4B_2 0.9900 . ? C5_2 C6_2 1.532(4) . ? C5_2 H5A_2 0.9900 . ? C5_2 H5B_2 0.9900 . ? C6_2 H6A_2 0.9900 . ? C6_2 H6B_2 0.9900 . ? C1_3 C6_3 1.539(4) . ? C1_3 C2_3 1.542(4) . ? C1_3 H1_3 1.0000 . ? C2_3 C3_3 1.526(4) . ? C2_3 H2A_3 0.9900 . ? C2_3 H2B_3 0.9900 . ? C3_3 C4_3 1.526(4) . ? C3_3 H3A_3 0.9900 . ? C3_3 H3B_3 0.9900 . ? C4_3 C5_3 1.521(4) . ? C4_3 H4A_3 0.9900 . ? C4_3 H4B_3 0.9900 . ? C5_3 C6_3 1.530(4) . ? C5_3 H5A_3 0.9900 . ? C5_3 H5B_3 0.9900 . ? C6_3 H6A_3 0.9900 . ? C6_3 H6B_3 0.9900 . ? P2 C1_5 1.845(3) . ? P2 C1_6 1.849(3) . ? P2 C1_4 1.860(3) . ? C1_4 C2_4 1.537(4) . ? C1_4 C6_4 1.540(4) . ? C1_4 H1_4 1.0000 . ? C2_4 C3_4 1.537(4) . ? C2_4 H2A_4 0.9900 . ? C2_4 H2B_4 0.9900 . ? C3_4 C4_4 1.535(4) . ? C3_4 H3A_4 0.9900 . ? C3_4 H3B_4 0.9900 . ? C4_4 C5_4 1.523(4) . ? C4_4 H4A_4 0.9900 . ? C4_4 H4B_4 0.9900 . ? C5_4 C6_4 1.527(4) . ? C5_4 H5A_4 0.9900 . ? C5_4 H5B_4 0.9900 . ? C6_4 H6A_4 0.9900 . ? C6_4 H6B_4 0.9900 . ? C1_5 C6_5 1.531(4) . ? C1_5 C2_5 1.532(4) . ? C1_5 H1_5 1.0000 . ? C2_5 C3_5 1.539(4) . ? C2_5 H2A_5 0.9900 . ? C2_5 H2B_5 0.9900 . ? C3_5 C4_5 1.527(4) . ? C3_5 H3A_5 0.9900 . ? C3_5 H3B_5 0.9900 . ? C4_5 C5_5 1.516(4) . ? C4_5 H4A_5 0.9900 . ? C4_5 H4B_5 0.9900 . ? C5_5 C6_5 1.528(4) . ? C5_5 H5A_5 0.9900 . ? C5_5 H5B_5 0.9900 . ? C6_5 H6A_5 0.9900 . ? C6_5 H6B_5 0.9900 . ? C1_6 C6_6 1.536(4) . ? C1_6 C2_6 1.537(4) . ? C1_6 H1_6 1.0000 . ? C2_6 C3_6 1.527(4) . ? C2_6 H2A_6 0.9900 . ? C2_6 H2B_6 0.9900 . ? C3_6 C4_6 1.525(4) . ? C3_6 H3A_6 0.9900 . ? C3_6 H3B_6 0.9900 . ? C4_6 C5_6 1.524(4) . ? C4_6 H4A_6 0.9900 . ? C4_6 H4B_6 0.9900 . ? C5_6 C6_6 1.532(4) . ? C5_6 H5A_6 0.9900 . ? C5_6 H5B_6 0.9900 . ? C6_6 H6A_6 0.9900 . ? C6_6 H6B_6 0.9900 . ? B2 C1_7 1.623(4) . ? B2 C1_9 1.627(4) . ? B2 C1_8 1.633(4) . ? C1_7 C2_7 1.398(4) . ? C1_7 C6_7 1.408(4) . ? C2_7 C3_7 1.386(4) . ? C2_7 H2_7 0.9500 . ? C3_7 C4_7 1.375(4) . ? C3_7 C7_7 1.494(3) . ? C4_7 C5_7 1.398(4) . ? C4_7 H4_7 0.9500 . ? C5_7 C6_7 1.376(4) . ? C5_7 C8_7 1.504(3) . ? C6_7 H6_7 0.9500 . ? C7_7 F2_7a 1.3235(15) . ? C7_7 F1_7a 1.3267(15) . ? C7_7 F2_7b 1.3290(16) . ? C7_7 F3_7a 1.3293(15) . ? C7_7 F1_7b 1.3301(16) . ? C7_7 F3_7b 1.3320(16) . ? C8_7 F6_7 1.3298(15) . ? C8_7 F4_7 1.3303(15) . ? C8_7 F5_7 1.3320(15) . ? C1_8 C2_8 1.389(4) . ? C1_8 C6_8 1.410(4) . ? C2_8 C3_8 1.398(4) . ? C2_8 H2_8 0.9500 . ? C3_8 C4_8 1.390(4) . ? C3_8 C7_8 1.496(3) . ? C4_8 C5_8 1.391(4) . ? C4_8 H4_8 0.9500 . ? C5_8 C6_8 1.387(4) . ? C5_8 C8_8 1.504(3) . ? C6_8 H6_8 0.9500 . ? C7_8 F2_8 1.3283(15) . ? C7_8 F1_8 1.3285(15) . ? C7_8 F3_8 1.3288(15) . ? C8_8 F5_8 1.3308(15) . ? C8_8 F4_8 1.3325(15) . ? C8_8 F6_8 1.3328(15) . ? C1_9 C2_9 1.394(4) . ? C1_9 C6_9 1.398(4) . ? C2_9 C3_9 1.389(4) . ? C2_9 H2_9 0.9500 . ? C3_9 C4_9 1.395(4) . ? C3_9 C7_9 1.495(3) . ? C4_9 C5_9 1.381(4) . ? C4_9 H4_9 0.9500 . ? C5_9 C6_9 1.395(4) . ? C5_9 C8_9 1.501(3) . ? C6_9 H6_9 0.9500 . ? C7_9 F3_9 1.3291(15) . ? C7_9 F2_9 1.3298(15) . ? C7_9 F1_9 1.3309(15) . ? C8_9 F5_9 1.3282(15) . ? C8_9 F4_9 1.3290(15) . ? C8_9 F6_9 1.3298(15) . ? 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 P2 90.29(9) . . ? B1 Pt1 P1 87.76(9) . . ? P2 Pt1 P1 171.14(2) . . ? B1 Pt1 Br1 175.63(8) . . ? P2 Pt1 Br1 90.78(2) . . ? P1 Pt1 Br1 91.80(2) . . ? O1 B1 Pt1 177.9(2) . . ? B1 O1 B2 172.4(2) . . ? C1_2 P1 C1_1 105.48(12) . . ? C1_2 P1 C1_3 103.84(12) . . ? C1_1 P1 C1_3 110.29(13) . . ? C1_2 P1 Pt1 113.53(10) . . ? C1_1 P1 Pt1 108.85(9) . . ? C1_3 P1 Pt1 114.42(9) . . ? C6_1 C1_1 C2_1 110.2(2) . . ? C6_1 C1_1 P1 116.07(19) . . ? C2_1 C1_1 P1 113.80(18) . . ? C6_1 C1_1 H1_1 105.2 . . ? C2_1 C1_1 H1_1 105.2 . . ? P1 C1_1 H1_1 105.2 . . ? C3_1 C2_1 C1_1 109.9(2) . . ? C3_1 C2_1 H2A_1 109.7 . . ? C1_1 C2_1 H2A_1 109.7 . . ? C3_1 C2_1 H2B_1 109.7 . . ? C1_1 C2_1 H2B_1 109.7 . . ? H2A_1 C2_1 H2B_1 108.2 . . ? C4_1 C3_1 C2_1 111.2(3) . . ? C4_1 C3_1 H3A_1 109.4 . . ? C2_1 C3_1 H3A_1 109.4 . . ? C4_1 C3_1 H3B_1 109.4 . . ? C2_1 C3_1 H3B_1 109.4 . . ? H3A_1 C3_1 H3B_1 108.0 . . ? C3_1 C4_1 C5_1 111.1(3) . . ? C3_1 C4_1 H4A_1 109.4 . . ? C5_1 C4_1 H4A_1 109.4 . . ? C3_1 C4_1 H4B_1 109.4 . . ? C5_1 C4_1 H4B_1 109.4 . . ? H4A_1 C4_1 H4B_1 108.0 . . ? C4_1 C5_1 C6_1 111.4(2) . . ? C4_1 C5_1 H5A_1 109.3 . . ? C6_1 C5_1 H5A_1 109.3 . . ? C4_1 C5_1 H5B_1 109.3 . . ? C6_1 C5_1 H5B_1 109.3 . . ? H5A_1 C5_1 H5B_1 108.0 . . ? C1_1 C6_1 C5_1 110.3(2) . . ? C1_1 C6_1 H6A_1 109.6 . . ? C5_1 C6_1 H6A_1 109.6 . . ? C1_1 C6_1 H6B_1 109.6 . . ? C5_1 C6_1 H6B_1 109.6 . . ? H6A_1 C6_1 H6B_1 108.1 . . ? C2_2 C1_2 C6_2 110.4(2) . . ? C2_2 C1_2 P1 113.23(18) . . ? C6_2 C1_2 P1 110.40(18) . . ? C2_2 C1_2 H1_2 107.5 . . ? C6_2 C1_2 H1_2 107.5 . . ? P1 C1_2 H1_2 107.5 . . ? C1_2 C2_2 C3_2 111.5(2) . . ? C1_2 C2_2 H2A_2 109.3 . . ? C3_2 C2_2 H2A_2 109.3 . . ? C1_2 C2_2 H2B_2 109.3 . . ? C3_2 C2_2 H2B_2 109.3 . . ? H2A_2 C2_2 H2B_2 108.0 . . ? C4_2 C3_2 C2_2 110.9(2) . . ? C4_2 C3_2 H3A_2 109.5 . . ? C2_2 C3_2 H3A_2 109.5 . . ? C4_2 C3_2 H3B_2 109.5 . . ? C2_2 C3_2 H3B_2 109.5 . . ? H3A_2 C3_2 H3B_2 108.0 . . ? C3_2 C4_2 C5_2 110.5(3) . . ? C3_2 C4_2 H4A_2 109.6 . . ? C5_2 C4_2 H4A_2 109.6 . . ? C3_2 C4_2 H4B_2 109.6 . . ? C5_2 C4_2 H4B_2 109.6 . . ? H4A_2 C4_2 H4B_2 108.1 . . ? C4_2 C5_2 C6_2 111.8(2) . . ? C4_2 C5_2 H5A_2 109.3 . . ? C6_2 C5_2 H5A_2 109.3 . . ? C4_2 C5_2 H5B_2 109.3 . . ? C6_2 C5_2 H5B_2 109.3 . . ? H5A_2 C5_2 H5B_2 107.9 . . ? C5_2 C6_2 C1_2 110.7(2) . . ? C5_2 C6_2 H6A_2 109.5 . . ? C1_2 C6_2 H6A_2 109.5 . . ? C5_2 C6_2 H6B_2 109.5 . . ? C1_2 C6_2 H6B_2 109.5 . . ? H6A_2 C6_2 H6B_2 108.1 . . ? C6_3 C1_3 C2_3 110.1(2) . . ? C6_3 C1_3 P1 112.87(18) . . ? C2_3 C1_3 P1 116.48(18) . . ? C6_3 C1_3 H1_3 105.5 . . ? C2_3 C1_3 H1_3 105.5 . . ? P1 C1_3 H1_3 105.5 . . ? C3_3 C2_3 C1_3 110.3(2) . . ? C3_3 C2_3 H2A_3 109.6 . . ? C1_3 C2_3 H2A_3 109.6 . . ? C3_3 C2_3 H2B_3 109.6 . . ? C1_3 C2_3 H2B_3 109.6 . . ? H2A_3 C2_3 H2B_3 108.1 . . ? C4_3 C3_3 C2_3 111.8(2) . . ? C4_3 C3_3 H3A_3 109.3 . . ? C2_3 C3_3 H3A_3 109.3 . . ? C4_3 C3_3 H3B_3 109.3 . . ? C2_3 C3_3 H3B_3 109.3 . . ? H3A_3 C3_3 H3B_3 107.9 . . ? C5_3 C4_3 C3_3 110.8(3) . . ? C5_3 C4_3 H4A_3 109.5 . . ? C3_3 C4_3 H4A_3 109.5 . . ? C5_3 C4_3 H4B_3 109.5 . . ? C3_3 C4_3 H4B_3 109.5 . . ? H4A_3 C4_3 H4B_3 108.1 . . ? C4_3 C5_3 C6_3 110.9(2) . . ? C4_3 C5_3 H5A_3 109.5 . . ? C6_3 C5_3 H5A_3 109.5 . . ? C4_3 C5_3 H5B_3 109.5 . . ? C6_3 C5_3 H5B_3 109.5 . . ? H5A_3 C5_3 H5B_3 108.0 . . ? C5_3 C6_3 C1_3 109.9(2) . . ? C5_3 C6_3 H6A_3 109.7 . . ? C1_3 C6_3 H6A_3 109.7 . . ? C5_3 C6_3 H6B_3 109.7 . . ? C1_3 C6_3 H6B_3 109.7 . . ? H6A_3 C6_3 H6B_3 108.2 . . ? C1_5 P2 C1_6 104.69(12) . . ? C1_5 P2 C1_4 110.86(13) . . ? C1_6 P2 C1_4 103.42(12) . . ? C1_5 P2 Pt1 113.60(9) . . ? C1_6 P2 Pt1 108.23(9) . . ? C1_4 P2 Pt1 114.96(9) . . ? C2_4 C1_4 C6_4 109.5(2) . . ? C2_4 C1_4 P2 117.09(18) . . ? C6_4 C1_4 P2 112.80(18) . . ? C2_4 C1_4 H1_4 105.5 . . ? C6_4 C1_4 H1_4 105.5 . . ? P2 C1_4 H1_4 105.5 . . ? C3_4 C2_4 C1_4 109.6(2) . . ? C3_4 C2_4 H2A_4 109.7 . . ? C1_4 C2_4 H2A_4 109.7 . . ? C3_4 C2_4 H2B_4 109.7 . . ? C1_4 C2_4 H2B_4 109.7 . . ? H2A_4 C2_4 H2B_4 108.2 . . ? C4_4 C3_4 C2_4 112.1(2) . . ? C4_4 C3_4 H3A_4 109.2 . . ? C2_4 C3_4 H3A_4 109.2 . . ? C4_4 C3_4 H3B_4 109.2 . . ? C2_4 C3_4 H3B_4 109.2 . . ? H3A_4 C3_4 H3B_4 107.9 . . ? C5_4 C4_4 C3_4 110.9(2) . . ? C5_4 C4_4 H4A_4 109.5 . . ? C3_4 C4_4 H4A_4 109.5 . . ? C5_4 C4_4 H4B_4 109.5 . . ? C3_4 C4_4 H4B_4 109.5 . . ? H4A_4 C4_4 H4B_4 108.0 . . ? C4_4 C5_4 C6_4 111.0(2) . . ? C4_4 C5_4 H5A_4 109.4 . . ? C6_4 C5_4 H5A_4 109.4 . . ? C4_4 C5_4 H5B_4 109.4 . . ? C6_4 C5_4 H5B_4 109.4 . . ? H5A_4 C5_4 H5B_4 108.0 . . ? C5_4 C6_4 C1_4 110.7(2) . . ? C5_4 C6_4 H6A_4 109.5 . . ? C1_4 C6_4 H6A_4 109.5 . . ? C5_4 C6_4 H6B_4 109.5 . . ? C1_4 C6_4 H6B_4 109.5 . . ? H6A_4 C6_4 H6B_4 108.1 . . ? C6_5 C1_5 C2_5 111.0(2) . . ? C6_5 C1_5 P2 116.08(18) . . ? C2_5 C1_5 P2 113.93(18) . . ? C6_5 C1_5 H1_5 104.8 . . ? C2_5 C1_5 H1_5 104.8 . . ? P2 C1_5 H1_5 104.8 . . ? C1_5 C2_5 C3_5 109.6(2) . . ? C1_5 C2_5 H2A_5 109.7 . . ? C3_5 C2_5 H2A_5 109.7 . . ? C1_5 C2_5 H2B_5 109.7 . . ? C3_5 C2_5 H2B_5 109.7 . . ? H2A_5 C2_5 H2B_5 108.2 . . ? C4_5 C3_5 C2_5 111.0(2) . . ? C4_5 C3_5 H3A_5 109.4 . . ? C2_5 C3_5 H3A_5 109.4 . . ? C4_5 C3_5 H3B_5 109.4 . . ? C2_5 C3_5 H3B_5 109.4 . . ? H3A_5 C3_5 H3B_5 108.0 . . ? C5_5 C4_5 C3_5 111.2(3) . . ? C5_5 C4_5 H4A_5 109.4 . . ? C3_5 C4_5 H4A_5 109.4 . . ? C5_5 C4_5 H4B_5 109.4 . . ? C3_5 C4_5 H4B_5 109.4 . . ? H4A_5 C4_5 H4B_5 108.0 . . ? C4_5 C5_5 C6_5 111.6(2) . . ? C4_5 C5_5 H5A_5 109.3 . . ? C6_5 C5_5 H5A_5 109.3 . . ? C4_5 C5_5 H5B_5 109.3 . . ? C6_5 C5_5 H5B_5 109.3 . . ? H5A_5 C5_5 H5B_5 108.0 . . ? C5_5 C6_5 C1_5 109.5(2) . . ? C5_5 C6_5 H6A_5 109.8 . . ? C1_5 C6_5 H6A_5 109.8 . . ? C5_5 C6_5 H6B_5 109.8 . . ? C1_5 C6_5 H6B_5 109.8 . . ? H6A_5 C6_5 H6B_5 108.2 . . ? C6_6 C1_6 C2_6 110.0(2) . . ? C6_6 C1_6 P2 111.88(17) . . ? C2_6 C1_6 P2 113.48(18) . . ? C6_6 C1_6 H1_6 107.1 . . ? C2_6 C1_6 H1_6 107.1 . . ? P2 C1_6 H1_6 107.1 . . ? C3_6 C2_6 C1_6 110.4(2) . . ? C3_6 C2_6 H2A_6 109.6 . . ? C1_6 C2_6 H2A_6 109.6 . . ? C3_6 C2_6 H2B_6 109.6 . . ? C1_6 C2_6 H2B_6 109.6 . . ? H2A_6 C2_6 H2B_6 108.1 . . ? C4_6 C3_6 C2_6 111.4(2) . . ? C4_6 C3_6 H3A_6 109.4 . . ? C2_6 C3_6 H3A_6 109.4 . . ? C4_6 C3_6 H3B_6 109.4 . . ? C2_6 C3_6 H3B_6 109.4 . . ? H3A_6 C3_6 H3B_6 108.0 . . ? C5_6 C4_6 C3_6 110.8(2) . . ? C5_6 C4_6 H4A_6 109.5 . . ? C3_6 C4_6 H4A_6 109.5 . . ? C5_6 C4_6 H4B_6 109.5 . . ? C3_6 C4_6 H4B_6 109.5 . . ? H4A_6 C4_6 H4B_6 108.1 . . ? C4_6 C5_6 C6_6 111.3(2) . . ? C4_6 C5_6 H5A_6 109.4 . . ? C6_6 C5_6 H5A_6 109.4 . . ? C4_6 C5_6 H5B_6 109.4 . . ? C6_6 C5_6 H5B_6 109.4 . . ? H5A_6 C5_6 H5B_6 108.0 . . ? C5_6 C6_6 C1_6 111.0(2) . . ? C5_6 C6_6 H6A_6 109.4 . . ? C1_6 C6_6 H6A_6 109.4 . . ? C5_6 C6_6 H6B_6 109.4 . . ? C1_6 C6_6 H6B_6 109.4 . . ? H6A_6 C6_6 H6B_6 108.0 . . ? O1 B2 C1_7 106.4(2) . . ? O1 B2 C1_9 107.7(2) . . ? C1_7 B2 C1_9 112.5(2) . . ? O1 B2 C1_8 104.97(19) . . ? C1_7 B2 C1_8 111.6(2) . . ? C1_9 B2 C1_8 113.0(2) . . ? C2_7 C1_7 C6_7 115.5(3) . . ? C2_7 C1_7 B2 123.2(2) . . ? C6_7 C1_7 B2 121.2(2) . . ? C3_7 C2_7 C1_7 122.4(2) . . ? C3_7 C2_7 H2_7 118.8 . . ? C1_7 C2_7 H2_7 118.8 . . ? C4_7 C3_7 C2_7 121.0(2) . . ? C4_7 C3_7 C7_7 120.0(2) . . ? C2_7 C3_7 C7_7 119.0(2) . . ? C3_7 C4_7 C5_7 117.9(3) . . ? C3_7 C4_7 H4_7 121.0 . . ? C5_7 C4_7 H4_7 121.0 . . ? C6_7 C5_7 C4_7 120.9(2) . . ? C6_7 C5_7 C8_7 121.5(2) . . ? C4_7 C5_7 C8_7 117.5(2) . . ? C5_7 C6_7 C1_7 122.2(2) . . ? C5_7 C6_7 H6_7 118.9 . . ? C1_7 C6_7 H6_7 118.9 . . ? F6_7 C8_7 F4_7 106.60(17) . . ? F6_7 C8_7 F5_7 106.58(18) . . ? F4_7 C8_7 F5_7 106.46(18) . . ? F6_7 C8_7 C5_7 112.84(17) . . ? F4_7 C8_7 C5_7 112.15(17) . . ? F5_7 C8_7 C5_7 111.78(17) . . ? C2_8 C1_8 C6_8 116.7(2) . . ? C2_8 C1_8 B2 123.4(2) . . ? C6_8 C1_8 B2 119.7(2) . . ? C1_8 C2_8 C3_8 122.0(2) . . ? C1_8 C2_8 H2_8 119.0 . . ? C3_8 C2_8 H2_8 119.0 . . ? C4_8 C3_8 C2_8 120.4(2) . . ? C4_8 C3_8 C7_8 120.3(2) . . ? C2_8 C3_8 C7_8 119.3(2) . . ? C3_8 C4_8 C5_8 118.6(2) . . ? C3_8 C4_8 H4_8 120.7 . . ? C5_8 C4_8 H4_8 120.7 . . ? C6_8 C5_8 C4_8 120.6(2) . . ? C6_8 C5_8 C8_8 119.8(2) . . ? C4_8 C5_8 C8_8 119.6(2) . . ? C5_8 C6_8 C1_8 121.7(3) . . ? C5_8 C6_8 H6_8 119.1 . . ? C1_8 C6_8 H6_8 119.1 . . ? F2_8 C7_8 F1_8 106.4(2) . . ? F2_8 C7_8 F3_8 106.33(19) . . ? F1_8 C7_8 F3_8 105.10(19) . . ? F2_8 C7_8 C3_8 112.84(18) . . ? F1_8 C7_8 C3_8 112.61(17) . . ? F3_8 C7_8 C3_8 112.98(17) . . ? F5_8 C8_8 F4_8 106.85(17) . . ? F5_8 C8_8 F6_8 106.47(17) . . ? F4_8 C8_8 F6_8 106.31(17) . . ? F5_8 C8_8 C5_8 112.25(16) . . ? F4_8 C8_8 C5_8 112.37(17) . . ? F6_8 C8_8 C5_8 112.16(17) . . ? C2_9 C1_9 C6_9 116.2(2) . . ? C2_9 C1_9 B2 124.2(2) . . ? C6_9 C1_9 B2 119.5(2) . . ? C3_9 C2_9 C1_9 122.0(2) . . ? C3_9 C2_9 H2_9 119.0 . . ? C1_9 C2_9 H2_9 119.0 . . ? C2_9 C3_9 C4_9 121.0(2) . . ? C2_9 C3_9 C7_9 120.8(2) . . ? C4_9 C3_9 C7_9 118.2(2) . . ? C5_9 C4_9 C3_9 117.9(2) . . ? C5_9 C4_9 H4_9 121.0 . . ? C3_9 C4_9 H4_9 121.0 . . ? C4_9 C5_9 C6_9 120.7(2) . . ? C4_9 C5_9 C8_9 120.7(2) . . ? C6_9 C5_9 C8_9 118.5(2) . . ? C5_9 C6_9 C1_9 122.1(2) . . ? C5_9 C6_9 H6_9 118.9 . . ? C1_9 C6_9 H6_9 118.9 . . ? F3_9 C7_9 F2_9 105.81(18) . . ? F3_9 C7_9 F1_9 105.96(19) . . ? F2_9 C7_9 F1_9 105.77(18) . . ? F3_9 C7_9 C3_9 112.64(17) . . ? F2_9 C7_9 C3_9 112.91(17) . . ? F1_9 C7_9 C3_9 113.12(17) . . ? F5_9 C8_9 F4_9 106.71(19) . . ? F5_9 C8_9 F6_9 106.54(19) . . ? F4_9 C8_9 F6_9 105.92(18) . . ? F5_9 C8_9 C5_9 112.63(18) . . ? F4_9 C8_9 C5_9 112.64(18) . . ? F6_9 C8_9 C5_9 111.93(17) . . ? 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 C1_2 -72.47(13) . . . . ? Br1 Pt1 P1 C1_2 103.18(9) . . . . ? B1 Pt1 P1 C1_1 44.67(13) . . . . ? Br1 Pt1 P1 C1_1 -139.67(9) . . . . ? B1 Pt1 P1 C1_3 168.56(13) . . . . ? Br1 Pt1 P1 C1_3 -15.79(10) . . . . ? C1_2 P1 C1_1 C6_1 -61.7(2) . . . . ? C1_3 P1 C1_1 C6_1 49.8(2) . . . . ? Pt1 P1 C1_1 C6_1 176.13(18) . . . . ? C1_2 P1 C1_1 C2_1 168.7(2) . . . . ? C1_3 P1 C1_1 C2_1 -79.7(2) . . . . ? Pt1 P1 C1_1 C2_1 46.6(2) . . . . ? C6_1 C1_1 C2_1 C3_1 58.8(3) . . . . ? P1 C1_1 C2_1 C3_1 -168.8(2) . . . . ? C1_1 C2_1 C3_1 C4_1 -57.8(3) . . . . ? C2_1 C3_1 C4_1 C5_1 55.9(3) . . . . ? C3_1 C4_1 C5_1 C6_1 -54.8(3) . . . . ? C2_1 C1_1 C6_1 C5_1 -57.7(3) . . . . ? P1 C1_1 C6_1 C5_1 171.0(2) . . . . ? C4_1 C5_1 C6_1 C1_1 55.8(3) . . . . ? C1_1 P1 C1_2 C2_2 -57.5(2) . . . . ? C1_3 P1 C1_2 C2_2 -173.5(2) . . . . ? Pt1 P1 C1_2 C2_2 61.6(2) . . . . ? C1_1 P1 C1_2 C6_2 178.1(2) . . . . ? C1_3 P1 C1_2 C6_2 62.0(2) . . . . ? Pt1 P1 C1_2 C6_2 -62.8(2) . . . . ? C6_2 C1_2 C2_2 C3_2 -56.1(3) . . . . ? P1 C1_2 C2_2 C3_2 179.5(2) . . . . ? C1_2 C2_2 C3_2 C4_2 56.6(4) . . . . ? C2_2 C3_2 C4_2 C5_2 -55.9(4) . . . . ? C3_2 C4_2 C5_2 C6_2 56.4(3) . . . . ? C4_2 C5_2 C6_2 C1_2 -56.3(3) . . . . ? C2_2 C1_2 C6_2 C5_2 55.6(3) . . . . ? P1 C1_2 C6_2 C5_2 -178.4(2) . . . . ? C1_2 P1 C1_3 C6_3 167.9(2) . . . . ? C1_1 P1 C1_3 C6_3 55.3(2) . . . . ? Pt1 P1 C1_3 C6_3 -67.8(2) . . . . ? C1_2 P1 C1_3 C2_3 39.1(2) . . . . ? C1_1 P1 C1_3 C2_3 -73.5(2) . . . . ? Pt1 P1 C1_3 C2_3 163.43(18) . . . . ? C6_3 C1_3 C2_3 C3_3 57.1(3) . . . . ? P1 C1_3 C2_3 C3_3 -172.8(2) . . . . ? C1_3 C2_3 C3_3 C4_3 -56.0(3) . . . . ? C2_3 C3_3 C4_3 C5_3 55.8(3) . . . . ? C3_3 C4_3 C5_3 C6_3 -56.8(3) . . . . ? C4_3 C5_3 C6_3 C1_3 58.4(3) . . . . ? C2_3 C1_3 C6_3 C5_3 -58.4(3) . . . . ? P1 C1_3 C6_3 C5_3 169.6(2) . . . . ? B1 Pt1 P2 C1_5 147.72(13) . . . . ? Br1 Pt1 P2 C1_5 -28.05(10) . . . . ? B1 Pt1 P2 C1_6 -96.48(12) . . . . ? Br1 Pt1 P2 C1_6 87.75(9) . . . . ? B1 Pt1 P2 C1_4 18.53(13) . . . . ? Br1 Pt1 P2 C1_4 -157.24(10) . . . . ? C1_5 P2 C1_4 C2_4 71.0(2) . . . . ? C1_6 P2 C1_4 C2_4 -40.7(2) . . . . ? Pt1 P2 C1_4 C2_4 -158.46(18) . . . . ? C1_5 P2 C1_4 C6_4 -57.5(2) . . . . ? C1_6 P2 C1_4 C6_4 -169.16(19) . . . . ? Pt1 P2 C1_4 C6_4 73.1(2) . . . . ? C6_4 C1_4 C2_4 C3_4 -58.3(3) . . . . ? P2 C1_4 C2_4 C3_4 171.71(19) . . . . ? C1_4 C2_4 C3_4 C4_4 56.5(3) . . . . ? C2_4 C3_4 C4_4 C5_4 -54.7(3) . . . . ? C3_4 C4_4 C5_4 C6_4 54.8(3) . . . . ? C4_4 C5_4 C6_4 C1_4 -57.9(3) . . . . ? C2_4 C1_4 C6_4 C5_4 59.6(3) . . . . ? P2 C1_4 C6_4 C5_4 -168.09(19) . . . . ? C1_6 P2 C1_5 C6_5 54.2(2) . . . . ? C1_4 P2 C1_5 C6_5 -56.7(2) . . . . ? Pt1 P2 C1_5 C6_5 172.11(18) . . . . ? C1_6 P2 C1_5 C2_5 -174.9(2) . . . . ? C1_4 P2 C1_5 C2_5 74.2(2) . . . . ? Pt1 P2 C1_5 C2_5 -57.1(2) . . . . ? C6_5 C1_5 C2_5 C3_5 -58.3(3) . . . . ? P2 C1_5 C2_5 C3_5 168.5(2) . . . . ? C1_5 C2_5 C3_5 C4_5 56.3(3) . . . . ? C2_5 C3_5 C4_5 C5_5 -55.4(3) . . . . ? C3_5 C4_5 C5_5 C6_5 56.0(3) . . . . ? C4_5 C5_5 C6_5 C1_5 -57.0(3) . . . . ? C2_5 C1_5 C6_5 C5_5 58.4(3) . . . . ? P2 C1_5 C6_5 C5_5 -169.4(2) . . . . ? C1_5 P2 C1_6 C6_6 -176.95(19) . . . . ? C1_4 P2 C1_6 C6_6 -60.8(2) . . . . ? Pt1 P2 C1_6 C6_6 61.6(2) . . . . ? C1_5 P2 C1_6 C2_6 57.9(2) . . . . ? C1_4 P2 C1_6 C2_6 174.1(2) . . . . ? Pt1 P2 C1_6 C2_6 -63.6(2) . . . . ? C6_6 C1_6 C2_6 C3_6 57.4(3) . . . . ? P2 C1_6 C2_6 C3_6 -176.4(2) . . . . ? C1_6 C2_6 C3_6 C4_6 -57.6(3) . . . . ? C2_6 C3_6 C4_6 C5_6 56.4(3) . . . . ? C3_6 C4_6 C5_6 C6_6 -55.3(3) . . . . ? C4_6 C5_6 C6_6 C1_6 56.1(3) . . . . ? C2_6 C1_6 C6_6 C5_6 -56.8(3) . . . . ? P2 C1_6 C6_6 C5_6 176.15(19) . . . . ? O1 B2 C1_7 C2_7 -91.3(3) . . . . ? C1_9 B2 C1_7 C2_7 150.9(2) . . . . ? C1_8 B2 C1_7 C2_7 22.6(3) . . . . ? O1 B2 C1_7 C6_7 85.1(3) . . . . ? C1_9 B2 C1_7 C6_7 -32.7(3) . . . . ? C1_8 B2 C1_7 C6_7 -161.0(2) . . . . ? C6_7 C1_7 C2_7 C3_7 -0.5(4) . . . . ? B2 C1_7 C2_7 C3_7 176.2(2) . . . . ? C1_7 C2_7 C3_7 C4_7 0.3(4) . . . . ? C1_7 C2_7 C3_7 C7_7 -177.3(2) . . . . ? C2_7 C3_7 C4_7 C5_7 -0.2(4) . . . . ? C7_7 C3_7 C4_7 C5_7 177.4(2) . . . . ? C3_7 C4_7 C5_7 C6_7 0.3(4) . . . . ? C3_7 C4_7 C5_7 C8_7 -174.9(2) . . . . ? C4_7 C5_7 C6_7 C1_7 -0.5(4) . . . . ? C8_7 C5_7 C6_7 C1_7 174.4(2) . . . . ? C2_7 C1_7 C6_7 C5_7 0.6(4) . . . . ? B2 C1_7 C6_7 C5_7 -176.1(2) . . . . ? C6_7 C5_7 C8_7 F6_7 15.9(3) . . . . ? C4_7 C5_7 C8_7 F6_7 -169.0(2) . . . . ? C6_7 C5_7 C8_7 F4_7 136.3(2) . . . . ? C4_7 C5_7 C8_7 F4_7 -48.6(3) . . . . ? C6_7 C5_7 C8_7 F5_7 -104.3(3) . . . . ? C4_7 C5_7 C8_7 F5_7 70.9(3) . . . . ? O1 B2 C1_8 C2_8 -143.3(2) . . . . ? C1_7 B2 C1_8 C2_8 101.9(3) . . . . ? C1_9 B2 C1_8 C2_8 -26.2(3) . . . . ? O1 B2 C1_8 C6_8 42.3(3) . . . . ? C1_7 B2 C1_8 C6_8 -72.5(3) . . . . ? C1_9 B2 C1_8 C6_8 159.4(2) . . . . ? C6_8 C1_8 C2_8 C3_8 1.9(4) . . . . ? B2 C1_8 C2_8 C3_8 -172.6(2) . . . . ? C1_8 C2_8 C3_8 C4_8 -0.7(4) . . . . ? C1_8 C2_8 C3_8 C7_8 -179.1(2) . . . . ? C2_8 C3_8 C4_8 C5_8 -0.6(4) . . . . ? C7_8 C3_8 C4_8 C5_8 177.8(2) . . . . ? C3_8 C4_8 C5_8 C6_8 0.5(4) . . . . ? C3_8 C4_8 C5_8 C8_8 -178.1(2) . . . . ? C4_8 C5_8 C6_8 C1_8 0.9(4) . . . . ? C8_8 C5_8 C6_8 C1_8 179.4(2) . . . . ? C2_8 C1_8 C6_8 C5_8 -2.0(4) . . . . ? B2 C1_8 C6_8 C5_8 172.8(2) . . . . ? C4_8 C3_8 C7_8 F2_8 20.0(3) . . . . ? C2_8 C3_8 C7_8 F2_8 -161.5(2) . . . . ? C4_8 C3_8 C7_8 F1_8 -100.4(3) . . . . ? C2_8 C3_8 C7_8 F1_8 78.0(3) . . . . ? C4_8 C3_8 C7_8 F3_8 140.7(2) . . . . ? C2_8 C3_8 C7_8 F3_8 -40.9(3) . . . . ? C6_8 C5_8 C8_8 F5_8 25.0(3) . . . . ? C4_8 C5_8 C8_8 F5_8 -156.4(2) . . . . ? C6_8 C5_8 C8_8 F4_8 145.5(2) . . . . ? C4_8 C5_8 C8_8 F4_8 -35.9(3) . . . . ? C6_8 C5_8 C8_8 F6_8 -94.8(3) . . . . ? C4_8 C5_8 C8_8 F6_8 83.8(3) . . . . ? O1 B2 C1_9 C2_9 13.4(3) . . . . ? C1_7 B2 C1_9 C2_9 130.3(3) . . . . ? C1_8 B2 C1_9 C2_9 -102.2(3) . . . . ? O1 B2 C1_9 C6_9 -170.6(2) . . . . ? C1_7 B2 C1_9 C6_9 -53.6(3) . . . . ? C1_8 B2 C1_9 C6_9 73.9(3) . . . . ? C6_9 C1_9 C2_9 C3_9 -1.4(4) . . . . ? B2 C1_9 C2_9 C3_9 174.7(2) . . . . ? C1_9 C2_9 C3_9 C4_9 -1.1(4) . . . . ? C1_9 C2_9 C3_9 C7_9 -179.2(2) . . . . ? C2_9 C3_9 C4_9 C5_9 2.2(4) . . . . ? C7_9 C3_9 C4_9 C5_9 -179.7(2) . . . . ? C3_9 C4_9 C5_9 C6_9 -0.8(4) . . . . ? C3_9 C4_9 C5_9 C8_9 -178.7(2) . . . . ? C4_9 C5_9 C6_9 C1_9 -1.9(4) . . . . ? C8_9 C5_9 C6_9 C1_9 176.1(2) . . . . ? C2_9 C1_9 C6_9 C5_9 2.9(4) . . . . ? B2 C1_9 C6_9 C5_9 -173.4(2) . . . . ? C2_9 C3_9 C7_9 F3_9 122.6(2) . . . . ? C4_9 C3_9 C7_9 F3_9 -55.5(3) . . . . ? C2_9 C3_9 C7_9 F2_9 -117.6(2) . . . . ? C4_9 C3_9 C7_9 F2_9 64.3(3) . . . . ? C2_9 C3_9 C7_9 F1_9 2.4(3) . . . . ? C4_9 C3_9 C7_9 F1_9 -175.7(2) . . . . ? C4_9 C5_9 C8_9 F5_9 5.5(3) . . . . ? C6_9 C5_9 C8_9 F5_9 -172.5(2) . . . . ? C4_9 C5_9 C8_9 F4_9 -115.3(3) . . . . ? C6_9 C5_9 C8_9 F4_9 66.8(3) . . . . ? C4_9 C5_9 C8_9 F6_9 125.5(3) . . . . ? C6_9 C5_9 C8_9 F6_9 -52.4(3) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.794 _refine_diff_density_min -0.795 _refine_diff_density_rms 0.088 # Attachment '6-kr473.cif' data_kr473 _database_code_depnum_ccdc_archive 'CCDC 777644' _publ_section_abstract ; We have extended the reactivity patterns of oxoboryl complexes inter alia leading to the unprecedented B=O species trans-[(Cy3P)2(MeCN)Pt(B=O)] [B{C6H3 3,5-(CF3)2}4] (Cy = cyclohexyl) and trans [(Cy3P)2BrPt{B=OB(C6F5)3}], which were synthesized and fully characterized. Structural and IR data indicate a significant alteration in the B=O bond strength underlining the novel oxoboryl complexes' close relationship with the well investigated and valuable class of carbonyl complexes. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; ? ; _chemical_melting_point ? _chemical_formula_moiety 'C54 H66 B2 Br F15 O P2 Pt, 0.5(C6 H14), C6 H6' _chemical_formula_sum 'C63 H79 B2 Br F15 O P2 Pt' _chemical_formula_weight 1495.82 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Br Br -0.2901 2.4595 '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 10.222(2) _cell_length_b 14.849(3) _cell_length_c 22.181(6) _cell_angle_alpha 106.704(16) _cell_angle_beta 96.707(17) _cell_angle_gamma 104.199(11) _cell_volume 3061.7(13) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9484 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 26.71 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.623 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1506 _exptl_absorpt_coefficient_mu 3.084 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5775 _exptl_absorpt_correction_T_max 0.9409 _exptl_absorpt_process_details 'Sadabs 2008/1 (Brucker 2008)' _exptl_special_details ; The crystal was immersed in a film of perfluoropolyether oil, mounted on a polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold nitrogen (Oxford Cryostream 700). Several single crystals were grown by layering dichloromethane or benzene solutions of 6 with hexane or slow diffusion of the corresponding solvents, respectively. The results of X ray diffraction studies confirmed the proposed constitution. However, in all cases the quality of the obtained data was too poor to allow for a well-founded discussion as a detailed analysis of the structural parameters could be misleading. Depending on crystal-batch different 2nd-period atoms were refining with NPDs. In case of this particular structure data set the highest rest electron peak was found around 0.9 A over the C3 atom from 10th residue ( i.e. C6F5). For this reson the primal elipsoids of this atom were fixed. ; _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 APEX-II CCD' _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 44792 _diffrn_reflns_av_R_equivalents 0.0562 _diffrn_reflns_av_sigmaI/netI 0.0653 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 26.80 _reflns_number_total 12662 _reflns_number_gt 10512 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 ver. 2008.3 (Bruker AXS)' _computing_cell_refinement 'Saint+ ver. 7.53A (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.53A (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^)+(0.0736P)^2^+23.1053P] 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 12662 _refine_ls_number_parameters 725 _refine_ls_number_restraints 404 _refine_ls_R_factor_all 0.0774 _refine_ls_R_factor_gt 0.0608 _refine_ls_wR_factor_ref 0.1539 _refine_ls_wR_factor_gt 0.1448 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.110 _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 1.05502(3) 0.90816(2) 0.158723(13) 0.01589(10) Uani 1 1 d . A . Br1 Br 1.12262(8) 1.01775(6) 0.09304(4) 0.02816(19) Uani 1 1 d . . . P1 P 1.18263(18) 1.03323(14) 0.25388(9) 0.0150(4) Uani 1 1 d . . . P2 P 0.9062(2) 0.79537(14) 0.06379(9) 0.0183(4) Uani 1 1 d . . . O1 O 0.9395(5) 0.7699(4) 0.2383(2) 0.0218(11) Uani 1 1 d . A . B1 B 0.9889(9) 0.8248(6) 0.2083(4) 0.0195(17) Uani 1 1 d . . . C1_1 C 1.3042(6) 1.1375(4) 0.2411(3) 0.0205(15) Uani 1 1 d D . . H1_1 H 1.2520 1.1510 0.2053 0.025 Uiso 1 1 calc R . . C2_1 C 1.4269(6) 1.1093(4) 0.2155(3) 0.0254(17) Uani 1 1 d D . . H2A_1 H 1.4872 1.0992 0.2497 0.031 Uiso 1 1 calc R . . H2B_1 H 1.3929 1.0468 0.1790 0.031 Uiso 1 1 calc R . . C3_1 C 1.5097(7) 1.1904(5) 0.1932(3) 0.034(2) Uani 1 1 d D . . H3A_1 H 1.5904 1.1724 0.1784 0.041 Uiso 1 1 calc R . . H3B_1 H 1.4515 1.1964 0.1565 0.041 Uiso 1 1 calc R . . C4_1 C 1.5584(7) 1.2886(5) 0.2473(4) 0.038(2) Uani 1 1 d D . . H4A_1 H 1.6242 1.2845 0.2822 0.045 Uiso 1 1 calc R . . H4B_1 H 1.6072 1.3403 0.2311 0.045 Uiso 1 1 calc R . . C5_1 C 1.4381(7) 1.3165(4) 0.2739(4) 0.035(2) Uani 1 1 d D . . H5A_1 H 1.3776 1.3276 0.2402 0.042 Uiso 1 1 calc R . . H5B_1 H 1.4734 1.3788 0.3105 0.042 Uiso 1 1 calc R . . C6_1 C 1.3535(7) 1.2358(4) 0.2964(3) 0.0265(17) Uani 1 1 d D . . H6A_1 H 1.4109 1.2291 0.3331 0.032 Uiso 1 1 calc R . . H6B_1 H 1.2730 1.2544 0.3111 0.032 Uiso 1 1 calc R . . C1_2 C 1.2720(6) 0.9871(4) 0.3107(3) 0.0171(14) Uani 1 1 d D . . H1_2 H 1.1970 0.9462 0.3251 0.020 Uiso 1 1 calc R . . C2_2 C 1.3518(7) 0.9169(5) 0.2797(3) 0.0229(16) Uani 1 1 d D . . H2A_2 H 1.2908 0.8644 0.2412 0.028 Uiso 1 1 calc R . . H2B_2 H 1.4306 0.9535 0.2658 0.028 Uiso 1 1 calc R . . C3_2 C 1.4050(7) 0.8705(5) 0.3273(3) 0.0277(18) Uani 1 1 d D . . H3A_2 H 1.3258 0.8278 0.3374 0.033 Uiso 1 1 calc R . . H3B_2 H 1.4608 0.8288 0.3072 0.033 Uiso 1 1 calc R . . C4_2 C 1.4922(7) 0.9485(5) 0.3891(3) 0.031(2) Uani 1 1 d D . . H4A_2 H 1.5199 0.9163 0.4197 0.037 Uiso 1 1 calc R . . H4B_2 H 1.5769 0.9863 0.3796 0.037 Uiso 1 1 calc R . . C5_2 C 1.4138(7) 1.0184(5) 0.4196(3) 0.0260(17) Uani 1 1 d D . . H5A_2 H 1.4747 1.0702 0.4584 0.031 Uiso 1 1 calc R . . H5B_2 H 1.3342 0.9818 0.4331 0.031 Uiso 1 1 calc R . . C6_2 C 1.3620(7) 1.0665(4) 0.3725(3) 0.0212(16) Uani 1 1 d D . . H6A_2 H 1.3077 1.1092 0.3928 0.025 Uiso 1 1 calc R . . H6B_2 H 1.4417 1.1081 0.3619 0.025 Uiso 1 1 calc R . . C1_3 C 1.0605(5) 1.0882(5) 0.2955(3) 0.0168(14) Uani 1 1 d D . . H1_3 H 1.1153 1.1434 0.3350 0.020 Uiso 1 1 calc R . . C2_3 C 0.9583(6) 1.0148(5) 0.3169(3) 0.0218(16) Uani 1 1 d D . . H2A_3 H 0.9045 0.9581 0.2788 0.026 Uiso 1 1 calc R . . H2B_3 H 1.0096 0.9899 0.3459 0.026 Uiso 1 1 calc R . . C3_3 C 0.8598(7) 1.0635(6) 0.3517(3) 0.0312(19) Uani 1 1 d D . . H3A_3 H 0.7937 1.0146 0.3642 0.037 Uiso 1 1 calc R . . H3B_3 H 0.9129 1.1176 0.3913 0.037 Uiso 1 1 calc R . . C4_3 C 0.7812(6) 1.1041(5) 0.3083(4) 0.0275(18) Uani 1 1 d D . . H4A_3 H 0.7231 1.0494 0.2701 0.033 Uiso 1 1 calc R . . H4B_3 H 0.7199 1.1369 0.3318 0.033 Uiso 1 1 calc R . . C5_3 C 0.8811(7) 1.1774(5) 0.2871(4) 0.0289(19) Uani 1 1 d D . . H5A_3 H 0.9328 1.2349 0.3251 0.035 Uiso 1 1 calc R . . H5B_3 H 0.8285 1.2009 0.2576 0.035 Uiso 1 1 calc R . . C6_3 C 0.9833(7) 1.1318(5) 0.2530(3) 0.0240(17) Uani 1 1 d D . . H6A_3 H 1.0505 1.1829 0.2426 0.029 Uiso 1 1 calc R . . H6B_3 H 0.9330 1.0795 0.2121 0.029 Uiso 1 1 calc R . . C1_4 C 0.8409(6) 0.6705(4) 0.0690(3) 0.0183(15) Uani 1 1 d D A . H1_4 H 0.8103 0.6793 0.1110 0.022 Uiso 1 1 calc R . . C2_4 C 0.9583(5) 0.6231(4) 0.0724(3) 0.0201(15) Uani 1 1 d D . . H2A_4 H 0.9914 0.6118 0.0315 0.024 Uiso 1 1 calc R A . H2B_4 H 1.0362 0.6683 0.1074 0.024 Uiso 1 1 calc R . . C3_4 C 0.9092(6) 0.5251(4) 0.0848(3) 0.0235(16) Uani 1 1 d D A . H3A_4 H 0.9852 0.4947 0.0851 0.028 Uiso 1 1 calc R . . H3B_4 H 0.8838 0.5372 0.1276 0.028 Uiso 1 1 calc R . . C4_4 C 0.7855(6) 0.4549(4) 0.0335(3) 0.0263(17) Uani 1 1 d D . . H4A_4 H 0.8139 0.4369 -0.0085 0.032 Uiso 1 1 calc R A . H4B_4 H 0.7524 0.3940 0.0442 0.032 Uiso 1 1 calc R . . C5_4 C 0.6692(6) 0.5009(4) 0.0283(3) 0.0222(16) Uani 1 1 d D A . H5A_4 H 0.6325 0.5105 0.0683 0.027 Uiso 1 1 calc R . . H5B_4 H 0.5937 0.4553 -0.0077 0.027 Uiso 1 1 calc R . . C6_4 C 0.7163(6) 0.6002(4) 0.0171(3) 0.0222(16) Uani 1 1 d D . . H6A_4 H 0.7410 0.5898 -0.0257 0.027 Uiso 1 1 calc R A . H6B_4 H 0.6396 0.6301 0.0177 0.027 Uiso 1 1 calc R . . C1_5 C 0.7322(14) 0.8183(10) 0.0503(7) 0.015(2) Uani 0.392(7) 1 d PDU A 1 H1_5 H 0.6734 0.7661 0.0103 0.018 Uiso 0.392(7) 1 calc PR A 1 C2_5 C 0.6555(14) 0.8170(11) 0.1058(7) 0.018(2) Uani 0.392(7) 1 d PDU A 1 H2A_5 H 0.6375 0.7515 0.1113 0.022 Uiso 0.392(7) 1 calc PR A 1 H2B_5 H 0.7138 0.8664 0.1462 0.022 Uiso 0.392(7) 1 calc PR A 1 C3_5 C 0.5186(12) 0.8396(11) 0.0924(8) 0.028(2) Uani 0.392(7) 1 d PDU A 1 H3A_5 H 0.4566 0.7863 0.0546 0.034 Uiso 0.392(7) 1 calc PR A 1 H3B_5 H 0.4735 0.8420 0.1298 0.034 Uiso 0.392(7) 1 calc PR A 1 C4_5 C 0.5406(15) 0.9373(11) 0.0799(7) 0.023(2) Uani 0.392(7) 1 d PDU A 1 H4A_5 H 0.4502 0.9477 0.0686 0.028 Uiso 0.392(7) 1 calc PR A 1 H4B_5 H 0.5934 0.9914 0.1195 0.028 Uiso 0.392(7) 1 calc PR A 1 C5_5 C 0.6182(14) 0.9394(11) 0.0257(7) 0.021(2) Uani 0.392(7) 1 d PDU A 1 H5A_5 H 0.6352 1.0048 0.0202 0.026 Uiso 0.392(7) 1 calc PR A 1 H5B_5 H 0.5609 0.8897 -0.0149 0.026 Uiso 0.392(7) 1 calc PR A 1 C6_5 C 0.7566(12) 0.9181(10) 0.0393(7) 0.021(4) Uani 0.392(7) 1 d PDU A 1 H6A_5 H 0.8028 0.9172 0.0024 0.026 Uiso 0.392(7) 1 calc PR A 1 H6B_5 H 0.8173 0.9706 0.0778 0.026 Uiso 0.392(7) 1 calc PR A 1 C1_6 C 0.7730(8) 0.8575(8) 0.0569(4) 0.015(2) Uani 0.608(7) 1 d PDU A 2 H1_6 H 0.8234 0.9280 0.0650 0.018 Uiso 0.608(7) 1 calc PR A 2 C2_6 C 0.6970(10) 0.8563(8) 0.1126(4) 0.018(2) Uani 0.608(7) 1 d PDU A 2 H2A_6 H 0.6430 0.7880 0.1064 0.022 Uiso 0.608(7) 1 calc PR A 2 H2B_6 H 0.7650 0.8806 0.1535 0.022 Uiso 0.608(7) 1 calc PR A 2 C3_6 C 0.6004(11) 0.9211(8) 0.1160(4) 0.028(2) Uani 0.608(7) 1 d PDU A 2 H3A_6 H 0.5494 0.9172 0.1509 0.034 Uiso 0.608(7) 1 calc PR A 2 H3B_6 H 0.6554 0.9905 0.1260 0.034 Uiso 0.608(7) 1 calc PR A 2 C4_6 C 0.4984(9) 0.8886(9) 0.0526(4) 0.023(2) Uani 0.608(7) 1 d PDU A 2 H4A_6 H 0.4374 0.8215 0.0446 0.028 Uiso 0.608(7) 1 calc PR A 2 H4B_6 H 0.4402 0.9334 0.0553 0.028 Uiso 0.608(7) 1 calc PR A 2 C5_6 C 0.5728(10) 0.8889(8) -0.0029(4) 0.021(2) Uani 0.608(7) 1 d PDU A 2 H5A_6 H 0.6264 0.9572 0.0030 0.026 Uiso 0.608(7) 1 calc PR A 2 H5B_6 H 0.5041 0.8644 -0.0436 0.026 Uiso 0.608(7) 1 calc PR A 2 C6_6 C 0.6704(10) 0.8243(8) -0.0072(4) 0.021(3) Uani 0.608(7) 1 d PDU A 2 H6A_6 H 0.6162 0.7547 -0.0176 0.025 Uiso 0.608(7) 1 calc PR A 2 H6B_6 H 0.7213 0.8293 -0.0420 0.025 Uiso 0.608(7) 1 calc PR A 2 C1_7 C 0.9766(6) 0.7894(5) -0.0101(3) 0.0229(16) Uani 1 1 d D A . H1_7 H 0.9799 0.8536 -0.0169 0.027 Uiso 1 1 calc R . . C2_7 C 0.8884(7) 0.7105(5) -0.0725(3) 0.036(2) Uani 1 1 d D . . H2A_7 H 0.8871 0.6445 -0.0707 0.043 Uiso 1 1 calc R A . H2B_7 H 0.7925 0.7142 -0.0771 0.043 Uiso 1 1 calc R . . C3_7 C 0.9469(8) 0.7259(6) -0.1306(3) 0.044(3) Uani 1 1 d D A . H3A_7 H 0.8913 0.6729 -0.1702 0.053 Uiso 1 1 calc R . . H3B_7 H 0.9404 0.7895 -0.1345 0.053 Uiso 1 1 calc R . . C4_7 C 1.0964(9) 0.7253(6) -0.1240(3) 0.054(3) Uani 1 1 d D . . H4A_7 H 1.1015 0.6590 -0.1254 0.065 Uiso 1 1 calc R A . H4B_7 H 1.1331 0.7400 -0.1606 0.065 Uiso 1 1 calc R . . C5_7 C 1.1846(7) 0.8006(6) -0.0615(3) 0.045(3) Uani 1 1 d D A . H5A_7 H 1.1890 0.8675 -0.0624 0.054 Uiso 1 1 calc R . . H5B_7 H 1.2795 0.7949 -0.0574 0.054 Uiso 1 1 calc R . . C6_7 C 1.1265(7) 0.7859(7) -0.0029(3) 0.040(2) Uani 1 1 d D . . H6A_7 H 1.1305 0.7217 0.0008 0.048 Uiso 1 1 calc R A . H6B_7 H 1.1831 0.8383 0.0368 0.048 Uiso 1 1 calc R . . B2 B 0.8574(9) 0.6980(6) 0.2683(4) 0.0203(17) Uani 1 1 d . . . C1_8 C 0.8562(5) 0.7587(3) 0.3431(3) 0.0214(16) Uani 1 1 d D A . C2_8 C 0.9806(6) 0.8146(3) 0.3848(2) 0.0204(15) Uani 1 1 d D . . C3_8 C 0.9958(6) 0.8648(3) 0.4494(3) 0.0264(17) Uani 1 1 d D A . C4_8 C 0.8788(6) 0.8596(3) 0.4752(3) 0.0274(18) Uani 1 1 d D . . C5_8 C 0.7525(6) 0.8055(3) 0.4366(3) 0.0253(17) Uani 1 1 d D A . C6_8 C 0.7427(6) 0.7568(3) 0.3725(3) 0.0235(16) Uani 1 1 d D . . F1_8 F 1.0989(4) 0.8226(3) 0.3624(2) 0.0285(10) Uani 1 1 d D A . F2_8 F 1.1189(5) 0.9170(3) 0.4862(2) 0.0350(12) Uani 1 1 d D . . F3_8 F 0.8885(5) 0.9072(3) 0.53783(19) 0.0384(12) Uani 1 1 d D A . F4_8 F 0.6392(5) 0.8005(3) 0.4619(2) 0.0370(12) Uani 1 1 d D . . F5_8 F 0.6148(4) 0.7057(3) 0.3389(2) 0.0324(11) Uani 1 1 d D A . C1_9 C 0.9392(5) 0.6183(4) 0.2746(2) 0.0187(15) Uani 1 1 d D A . C2_9 C 1.0627(5) 0.6109(3) 0.25655(17) 0.0216(16) Uani 1 1 d D . . C3_9 C 1.1286(6) 0.5439(4) 0.2665(2) 0.0267(17) Uani 1 1 d D A . C4_9 C 1.0693(7) 0.4790(4) 0.2963(3) 0.0293(19) Uani 1 1 d D . . C5_9 C 0.9472(6) 0.4825(4) 0.3153(2) 0.0273(18) Uani 1 1 d D A . C6_9 C 0.8853(6) 0.5506(4) 0.3044(3) 0.0228(16) Uani 1 1 d D . . F5_9 F 1.1276(4) 0.6718(3) 0.2271(2) 0.0278(10) Uani 1 1 d D A . F4_9 F 1.2491(5) 0.5425(4) 0.2494(3) 0.0415(13) Uani 1 1 d . . . F3_9 F 1.1308(6) 0.4125(4) 0.3062(3) 0.0437(14) Uani 1 1 d . A . F2_9 F 0.8893(5) 0.4193(4) 0.3447(2) 0.0367(12) Uani 1 1 d . . . F1_9 F 0.7668(5) 0.5506(3) 0.3249(2) 0.0274(10) Uani 1 1 d . A . C1_10 C 0.7032(5) 0.6513(4) 0.22298(18) 0.0219(16) Uani 1 1 d D A . C2_10 C 0.6226(5) 0.7128(4) 0.21789(17) 0.0256(17) Uani 1 1 d D . . C3_10 C 0.4866(5) 0.6812(4) 0.18655(16) 0.0282(9) Uani 1 1 d D A . C4_10 C 0.4235(6) 0.5813(5) 0.15772(18) 0.037(2) Uani 1 1 d D . . C5_10 C 0.4975(6) 0.5169(4) 0.16110(18) 0.0282(18) Uani 1 1 d D A . C6_10 C 0.6333(5) 0.5518(4) 0.19292(18) 0.0229(16) Uani 1 1 d D . . F1_10 F 0.6783(4) 0.8113(3) 0.24519(18) 0.0332(12) Uani 1 1 d D A . F2_10 F 0.4131(5) 0.7424(4) 0.18263(19) 0.064(2) Uani 1 1 d D . . F3_10 F 0.2910(4) 0.5489(4) 0.12689(18) 0.0507(17) Uani 1 1 d D A . F4_10 F 0.4384(5) 0.4197(3) 0.13353(17) 0.0387(12) Uani 1 1 d D . . F5_10 F 0.6966(4) 0.4824(3) 0.19317(18) 0.0274(10) Uani 1 1 d D A . C1_11 C 0.3612(8) 0.7067(4) 0.5211(4) 0.097(5) Uiso 1 1 d G . . H1_11 H 0.4706 0.7310 0.5405 0.116 Uiso 1 1 d G . . C2_11 C 0.3121(9) 0.7119(6) 0.4609(4) 0.075(4) Uiso 1 1 d G . . H2_11 H 0.3836 0.7401 0.4339 0.089 Uiso 1 1 d G . . C3_11 C 0.1702(10) 0.6804(7) 0.4358(4) 0.108(6) Uiso 1 1 d G . . H3_11 H 0.1323 0.6844 0.3894 0.129 Uiso 1 1 d G . . C4_11 C 0.0775(8) 0.6438(7) 0.4709(5) 0.125(7) Uiso 1 1 d G . . H4_11 H -0.0319 0.6196 0.4515 0.150 Uiso 1 1 d G . . C5_11 C 0.1267(9) 0.6387(8) 0.5310(5) 0.118(6) Uiso 1 1 d G . . H5_11 H 0.0552 0.6104 0.5581 0.142 Uiso 1 1 d G . . C6_11 C 0.2685(10) 0.6701(7) 0.5562(4) 0.099(5) Uiso 1 1 d G . . H6_11 H 0.3065 0.6661 0.6026 0.119 Uiso 1 1 d G . . C1_12 C 0.8001(18) 0.6526(16) 0.5392(10) 0.175(11) Uiso 1 1 d D . . H1A_12 H 0.8675 0.6806 0.5166 0.262 Uiso 1 1 calc R . . H1B_12 H 0.8419 0.6197 0.5652 0.262 Uiso 1 1 calc R . . H1C_12 H 0.7712 0.7052 0.5672 0.262 Uiso 1 1 calc R . . C2_12 C 0.6738(7) 0.5774(8) 0.4899(7) 0.142(8) Uiso 1 1 d GD . . H2A_12 H 0.6328 0.6102 0.4630 0.170 Uiso 1 1 calc R . . H2B_12 H 0.7030 0.5245 0.4614 0.170 Uiso 1 1 calc R . . C3_12 C 0.5680(7) 0.5336(5) 0.5230(6) 0.205(14) Uiso 1 1 d GD . . H3A_12 H 0.5481 0.5874 0.5554 0.246 Uiso 1 1 calc R . . H3B_12 H 0.6067 0.4950 0.5461 0.246 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 0.01864(15) 0.01560(15) 0.02038(15) 0.00917(11) 0.00685(10) 0.01209(11) Br1 0.0287(4) 0.0301(4) 0.0243(4) 0.0145(3) 0.0049(3) -0.0001(3) P1 0.0119(8) 0.0176(9) 0.0223(9) 0.0109(7) 0.0076(7) 0.0091(7) P2 0.0225(10) 0.0203(10) 0.0189(9) 0.0074(8) 0.0059(7) 0.0166(8) O1 0.025(3) 0.020(3) 0.019(3) 0.006(2) 0.000(2) 0.007(2) B1 0.022(4) 0.014(4) 0.027(4) 0.005(3) 0.008(3) 0.013(3) C1_1 0.017(4) 0.023(4) 0.027(4) 0.016(3) 0.007(3) 0.006(3) C2_1 0.019(4) 0.032(5) 0.033(4) 0.018(4) 0.011(3) 0.009(3) C3_1 0.024(4) 0.045(6) 0.051(5) 0.032(5) 0.022(4) 0.015(4) C4_1 0.027(5) 0.033(5) 0.062(6) 0.034(5) 0.012(4) -0.001(4) C5_1 0.035(5) 0.028(5) 0.043(5) 0.016(4) 0.006(4) 0.006(4) C6_1 0.023(4) 0.026(4) 0.038(5) 0.018(4) 0.009(3) 0.008(3) C1_2 0.015(3) 0.021(4) 0.023(4) 0.011(3) 0.008(3) 0.013(3) C2_2 0.024(4) 0.027(4) 0.029(4) 0.013(3) 0.012(3) 0.019(3) C3_2 0.024(4) 0.033(5) 0.043(5) 0.021(4) 0.019(4) 0.021(4) C4_2 0.019(4) 0.050(6) 0.037(5) 0.024(4) 0.009(3) 0.021(4) C5_2 0.024(4) 0.031(5) 0.026(4) 0.013(3) 0.001(3) 0.009(4) C6_2 0.019(4) 0.023(4) 0.028(4) 0.014(3) 0.006(3) 0.009(3) C1_3 0.014(3) 0.019(4) 0.022(4) 0.007(3) 0.008(3) 0.011(3) C2_3 0.021(4) 0.020(4) 0.033(4) 0.012(3) 0.011(3) 0.014(3) C3_3 0.023(4) 0.039(5) 0.044(5) 0.018(4) 0.017(4) 0.020(4) C4_3 0.022(4) 0.032(5) 0.034(4) 0.010(4) 0.011(3) 0.018(4) C5_3 0.030(4) 0.037(5) 0.036(4) 0.019(4) 0.013(4) 0.027(4) C6_3 0.027(4) 0.027(4) 0.030(4) 0.015(3) 0.010(3) 0.021(4) C1_4 0.011(3) 0.020(4) 0.027(4) 0.009(3) 0.005(3) 0.008(3) C2_4 0.013(3) 0.022(4) 0.027(4) 0.006(3) 0.007(3) 0.010(3) C3_4 0.016(4) 0.024(4) 0.035(4) 0.012(3) 0.008(3) 0.011(3) C4_4 0.023(4) 0.021(4) 0.033(4) 0.002(3) 0.010(3) 0.009(3) C5_4 0.016(4) 0.022(4) 0.025(4) 0.001(3) 0.005(3) 0.006(3) C6_4 0.013(4) 0.031(4) 0.026(4) 0.012(3) 0.007(3) 0.008(3) C1_5 0.013(4) 0.013(4) 0.021(3) 0.006(3) 0.001(3) 0.005(3) C2_5 0.015(4) 0.018(4) 0.023(3) 0.007(3) 0.004(3) 0.008(3) C3_5 0.028(4) 0.030(4) 0.030(4) 0.009(3) 0.007(3) 0.014(3) C4_5 0.022(4) 0.025(4) 0.025(4) 0.006(3) 0.004(3) 0.013(3) C5_5 0.020(4) 0.023(4) 0.025(4) 0.011(3) 0.001(3) 0.010(3) C6_5 0.022(6) 0.022(6) 0.022(6) 0.012(4) 0.005(4) 0.005(4) C1_6 0.013(4) 0.013(4) 0.021(3) 0.006(3) 0.001(3) 0.005(3) C2_6 0.015(4) 0.018(4) 0.023(3) 0.007(3) 0.004(3) 0.008(3) C3_6 0.028(4) 0.030(4) 0.030(4) 0.009(3) 0.007(3) 0.014(3) C4_6 0.022(4) 0.025(4) 0.025(4) 0.006(3) 0.004(3) 0.013(3) C5_6 0.020(4) 0.023(4) 0.025(4) 0.011(3) 0.001(3) 0.010(3) C6_6 0.021(4) 0.022(5) 0.022(4) 0.010(4) 0.002(3) 0.010(4) C1_7 0.033(4) 0.019(4) 0.024(4) 0.009(3) 0.009(3) 0.016(3) C2_7 0.071(7) 0.013(4) 0.022(4) 0.006(3) 0.012(4) 0.006(4) C3_7 0.081(8) 0.024(5) 0.023(4) 0.009(4) 0.017(5) 0.001(5) C4_7 0.113(10) 0.031(5) 0.043(6) 0.023(5) 0.054(6) 0.035(6) C5_7 0.065(7) 0.051(6) 0.043(5) 0.027(5) 0.038(5) 0.034(6) C6_7 0.050(6) 0.058(6) 0.041(5) 0.030(5) 0.031(4) 0.041(5) B2 0.019(4) 0.015(4) 0.026(4) 0.008(3) 0.003(3) 0.005(3) C1_8 0.026(4) 0.017(4) 0.027(4) 0.011(3) 0.007(3) 0.011(3) C2_8 0.025(4) 0.015(4) 0.027(4) 0.013(3) 0.009(3) 0.007(3) C3_8 0.028(4) 0.020(4) 0.031(4) 0.014(3) 0.000(3) 0.002(3) C4_8 0.036(5) 0.028(4) 0.024(4) 0.011(3) 0.009(3) 0.015(4) C5_8 0.023(4) 0.034(5) 0.027(4) 0.014(4) 0.013(3) 0.016(4) C6_8 0.023(4) 0.027(4) 0.023(4) 0.012(3) 0.004(3) 0.008(3) F1_8 0.023(2) 0.031(3) 0.031(2) 0.013(2) 0.0080(19) 0.003(2) F2_8 0.036(3) 0.033(3) 0.027(2) 0.005(2) 0.000(2) 0.002(2) F3_8 0.044(3) 0.047(3) 0.023(2) 0.005(2) 0.007(2) 0.020(3) F4_8 0.034(3) 0.058(4) 0.031(3) 0.017(2) 0.014(2) 0.029(3) F5_8 0.020(2) 0.048(3) 0.029(2) 0.010(2) 0.0045(19) 0.014(2) C1_9 0.018(4) 0.013(4) 0.026(4) 0.007(3) 0.005(3) 0.005(3) C2_9 0.026(4) 0.017(4) 0.025(4) 0.010(3) 0.007(3) 0.008(3) C3_9 0.026(4) 0.022(4) 0.034(4) 0.008(3) 0.006(3) 0.013(3) C4_9 0.041(5) 0.022(4) 0.033(4) 0.013(4) 0.009(4) 0.020(4) C5_9 0.037(5) 0.013(4) 0.033(4) 0.011(3) 0.008(4) 0.006(3) C6_9 0.023(4) 0.021(4) 0.026(4) 0.009(3) 0.005(3) 0.006(3) F5_9 0.023(2) 0.027(3) 0.043(3) 0.021(2) 0.015(2) 0.010(2) F4_9 0.031(3) 0.050(3) 0.063(3) 0.029(3) 0.025(3) 0.029(3) F3_9 0.056(4) 0.036(3) 0.057(3) 0.023(3) 0.016(3) 0.034(3) F2_9 0.046(3) 0.024(3) 0.052(3) 0.027(2) 0.017(2) 0.013(2) F1_9 0.025(2) 0.024(2) 0.037(3) 0.014(2) 0.014(2) 0.007(2) C1_10 0.021(4) 0.024(4) 0.022(4) 0.005(3) 0.006(3) 0.012(3) C2_10 0.025(4) 0.029(4) 0.022(4) 0.002(3) 0.005(3) 0.015(4) C3_10 0.023 0.030 0.020 -0.008(3) -0.015(3) 0.014(3) C4_10 0.017(4) 0.067(7) 0.020(4) 0.002(4) 0.003(3) 0.017(4) C5_10 0.025(4) 0.033(5) 0.020(4) 0.001(3) 0.008(3) 0.004(4) C6_10 0.018(4) 0.030(4) 0.024(4) 0.010(3) 0.008(3) 0.008(3) F1_10 0.039(3) 0.032(3) 0.030(2) 0.004(2) 0.000(2) 0.025(2) F2_10 0.059(4) 0.082(5) 0.042(3) -0.015(3) -0.016(3) 0.059(4) F3_10 0.019(3) 0.086(5) 0.029(3) -0.010(3) -0.005(2) 0.022(3) F4_10 0.026(3) 0.040(3) 0.035(3) 0.004(2) 0.004(2) -0.007(2) F5_10 0.023(2) 0.021(2) 0.034(2) 0.008(2) 0.0039(19) 0.0022(19) _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 1.936(9) . ? Pt1 P1 2.350(2) . ? Pt1 P2 2.351(2) . ? Pt1 Br1 2.5088(9) . ? P1 C1_1 1.847(6) . ? P1 C1_3 1.847(6) . ? P1 C1_2 1.851(5) . ? P2 C1_6 1.838(8) . ? P2 C1_4 1.853(6) . ? P2 C1_7 1.854(6) . ? P2 C1_5 1.897(12) . ? O1 B1 1.245(10) . ? O1 B2 1.544(10) . ? C1_1 C6_1 1.535(5) . ? C1_1 C2_1 1.536(5) . ? C1_1 H1_1 1.0000 . ? C2_1 C3_1 1.534(6) . ? C2_1 H2A_1 0.9900 . ? C2_1 H2B_1 0.9900 . ? C3_1 C4_1 1.521(6) . ? C3_1 H3A_1 0.9900 . ? C3_1 H3B_1 0.9900 . ? C4_1 C5_1 1.520(6) . ? C4_1 H4A_1 0.9900 . ? C4_1 H4B_1 0.9900 . ? C5_1 C6_1 1.540(6) . ? C5_1 H5A_1 0.9900 . ? C5_1 H5B_1 0.9900 . ? C6_1 H6A_1 0.9900 . ? C6_1 H6B_1 0.9900 . ? C1_2 C6_2 1.536(5) . ? C1_2 C2_2 1.536(5) . ? C1_2 H1_2 1.0000 . ? C2_2 C3_2 1.533(5) . ? C2_2 H2A_2 0.9900 . ? C2_2 H2B_2 0.9900 . ? C3_2 C4_2 1.520(6) . ? C3_2 H3A_2 0.9900 . ? C3_2 H3B_2 0.9900 . ? C4_2 C5_2 1.520(6) . ? C4_2 H4A_2 0.9900 . ? C4_2 H4B_2 0.9900 . ? C5_2 C6_2 1.539(5) . ? C5_2 H5A_2 0.9900 . ? C5_2 H5B_2 0.9900 . ? C6_2 H6A_2 0.9900 . ? C6_2 H6B_2 0.9900 . ? C1_3 C2_3 1.535(5) . ? C1_3 C6_3 1.536(5) . ? C1_3 H1_3 1.0000 . ? C2_3 C3_3 1.533(5) . ? C2_3 H2A_3 0.9900 . ? C2_3 H2B_3 0.9900 . ? C3_3 C4_3 1.525(6) . ? C3_3 H3A_3 0.9900 . ? C3_3 H3B_3 0.9900 . ? C4_3 C5_3 1.520(6) . ? C4_3 H4A_3 0.9900 . ? C4_3 H4B_3 0.9900 . ? C6_3 H6B_3 0.9900 . ? C1_4 C6_4 1.534(5) . ? C1_4 C2_4 1.538(5) . ? C1_4 H1_4 1.0000 . ? C2_4 C3_4 1.533(5) . ? C2_4 H2A_4 0.9900 . ? C2_4 H2B_4 0.9900 . ? C3_4 C4_4 1.522(6) . ? C3_4 H3A_4 0.9900 . ? C3_4 H3B_4 0.9900 . ? C4_4 C5_4 1.518(6) . ? C4_4 H4A_4 0.9900 . ? C4_4 H4B_4 0.9900 . ? C5_4 C6_4 1.536(6) . ? C5_4 H5A_4 0.9900 . ? C5_4 H5B_4 0.9900 . ? C6_4 H6A_4 0.9900 . ? C6_4 H6B_4 0.9900 . ? C1_5 C6_5 1.536(6) . ? C1_5 C2_5 1.536(6) . ? C1_5 H1_5 1.0000 . ? C2_5 C3_5 1.533(6) . ? C2_5 H2A_5 0.9900 . ? C2_5 H2B_5 0.9900 . ? C3_5 C4_5 1.522(6) . ? C3_5 H3A_5 0.9900 . ? C3_5 H3B_5 0.9900 . ? C4_5 C5_5 1.520(6) . ? C4_5 H4A_5 0.9900 . ? C4_5 H4B_5 0.9900 . ? C5_5 C6_5 1.538(6) . ? C5_5 H5A_5 0.9900 . ? C5_5 H5B_5 0.9900 . ? C6_5 H6A_5 0.9900 . ? C6_5 H6B_5 0.9900 . ? C1_6 C6_6 1.536(6) . ? C1_6 C2_6 1.536(6) . ? C1_6 H1_6 1.0000 . ? C2_6 C3_6 1.534(6) . ? C2_6 H2A_6 0.9900 . ? C2_6 H2B_6 0.9900 . ? C3_6 C4_6 1.522(6) . ? C3_6 H3A_6 0.9900 . ? C3_6 H3B_6 0.9900 . ? C4_6 C5_6 1.521(6) . ? C4_6 H4A_6 0.9900 . ? C4_6 H4B_6 0.9900 . ? C5_6 C6_6 1.539(6) . ? C5_6 H5A_6 0.9900 . ? C5_6 H5B_6 0.9900 . ? C6_6 H6A_6 0.9900 . ? C6_6 H6B_6 0.9900 . ? C1_7 C2_7 1.536(5) . ? C1_7 C6_7 1.537(5) . ? C1_7 H1_7 1.0000 . ? C2_7 C3_7 1.533(6) . ? C2_7 H2A_7 0.9900 . ? C2_7 H2B_7 0.9900 . ? C4_7 C5_7 1.519(6) . ? C4_7 H4A_7 0.9900 . ? C4_7 H4B_7 0.9900 . ? C5_7 C6_7 1.539(6) . ? C5_7 H5A_7 0.9900 . ? C5_7 H5B_7 0.9900 . ? C6_7 H6A_7 0.9900 . ? C6_7 H6B_7 0.9900 . ? B2 C1_10 1.634(10) . ? B2 C1_9 1.635(10) . ? B2 C1_8 1.648(10) . ? C1_8 C2_8 1.388(7) . ? C1_8 C6_8 1.393(7) . ? C2_8 F1_8 1.351(6) . ? C2_8 C3_8 1.382(7) . ? C3_8 F2_8 1.330(6) . ? C3_8 C4_8 1.380(7) . ? C4_8 F3_8 1.344(6) . ? C4_8 C5_8 1.372(7) . ? C5_8 F4_8 1.341(6) . ? C5_8 C6_8 1.376(7) . ? C6_8 F5_8 1.343(6) . ? C1_9 C2_9 1.388(7) . ? C1_9 C6_9 1.395(7) . ? C2_9 F5_9 1.353(6) . ? C2_9 C3_9 1.382(7) . ? C3_9 F4_9 1.334(8) . ? C3_9 C4_9 1.381(7) . ? C4_9 F3_9 1.348(7) . ? C4_9 C5_9 1.371(7) . ? C5_9 F2_9 1.351(8) . ? C5_9 C6_9 1.378(7) . ? C6_9 F1_9 1.344(7) . ? C1_10 C2_10 1.389(7) . ? C1_10 C6_10 1.394(7) . ? C2_10 F1_10 1.354(6) . ? C2_10 C3_10 1.380(6) . ? C3_10 F2_10 1.326(6) . ? C3_10 C4_10 1.384(7) . ? C4_10 F3_10 1.345(6) . ? C4_10 C5_10 1.369(7) . ? C5_10 F4_10 1.342(6) . ? C5_10 C6_10 1.379(7) . ? C6_10 F5_10 1.346(6) . ? 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 89.9(3) . . ? B1 Pt1 P2 91.8(3) . . ? P1 Pt1 P2 172.31(6) . . ? B1 Pt1 Br1 175.6(2) . . ? P1 Pt1 Br1 91.41(5) . . ? P2 Pt1 Br1 86.34(6) . . ? C1_1 P1 C1_3 104.3(3) . . ? C1_1 P1 C1_2 110.3(3) . . ? C1_3 P1 C1_2 106.3(3) . . ? C1_1 P1 Pt1 114.3(2) . . ? C1_3 P1 Pt1 107.7(2) . . ? C1_2 P1 Pt1 113.1(2) . . ? C1_6 P2 C1_4 114.2(4) . . ? C1_6 P2 C1_7 103.9(3) . . ? C1_4 P2 C1_7 110.4(3) . . ? C1_4 P2 C1_5 96.6(4) . . ? C1_7 P2 C1_5 107.9(4) . . ? C1_6 P2 Pt1 100.1(3) . . ? C1_4 P2 Pt1 113.0(2) . . ? C1_7 P2 Pt1 114.6(2) . . ? C1_5 P2 Pt1 112.9(5) . . ? B1 O1 B2 171.3(6) . . ? O1 B1 Pt1 176.7(7) . . ? C6_1 C1_1 C2_1 110.7(4) . . ? C6_1 C1_1 P1 117.6(4) . . ? C2_1 C1_1 P1 112.1(4) . . ? C6_1 C1_1 H1_1 105.1 . . ? C2_1 C1_1 H1_1 105.1 . . ? P1 C1_1 H1_1 105.1 . . ? C3_1 C2_1 C1_1 110.4(4) . . ? C3_1 C2_1 H2A_1 109.6 . . ? C1_1 C2_1 H2A_1 109.6 . . ? C3_1 C2_1 H2B_1 109.6 . . ? C1_1 C2_1 H2B_1 109.6 . . ? H2A_1 C2_1 H2B_1 108.1 . . ? C4_1 C3_1 C2_1 111.0(5) . . ? C4_1 C3_1 H3A_1 109.4 . . ? C2_1 C3_1 H3A_1 109.4 . . ? C4_1 C3_1 H3B_1 109.4 . . ? C2_1 C3_1 H3B_1 109.4 . . ? H3A_1 C3_1 H3B_1 108.0 . . ? C5_1 C4_1 C3_1 111.2(5) . . ? C5_1 C4_1 H4A_1 109.4 . . ? C3_1 C4_1 H4A_1 109.4 . . ? C5_1 C4_1 H4B_1 109.4 . . ? C3_1 C4_1 H4B_1 109.4 . . ? H4A_1 C4_1 H4B_1 108.0 . . ? C4_1 C5_1 C6_1 111.6(5) . . ? C4_1 C5_1 H5A_1 109.3 . . ? C6_1 C5_1 H5A_1 109.3 . . ? C4_1 C5_1 H5B_1 109.3 . . ? C6_1 C5_1 H5B_1 109.3 . . ? H5A_1 C5_1 H5B_1 108.0 . . ? C1_1 C6_1 C5_1 109.9(4) . . ? C1_1 C6_1 H6A_1 109.7 . . ? C5_1 C6_1 H6A_1 109.7 . . ? C1_1 C6_1 H6B_1 109.7 . . ? C5_1 C6_1 H6B_1 109.7 . . ? H6A_1 C6_1 H6B_1 108.2 . . ? C6_2 C1_2 C2_2 110.7(4) . . ? C6_2 C1_2 P1 115.2(4) . . ? C2_2 C1_2 P1 114.1(4) . . ? C6_2 C1_2 H1_2 105.2 . . ? C2_2 C1_2 H1_2 105.2 . . ? P1 C1_2 H1_2 105.2 . . ? C3_2 C2_2 C1_2 110.8(4) . . ? C3_2 C2_2 H2A_2 109.5 . . ? C1_2 C2_2 H2A_2 109.5 . . ? C3_2 C2_2 H2B_2 109.5 . . ? C1_2 C2_2 H2B_2 109.5 . . ? H2A_2 C2_2 H2B_2 108.1 . . ? C4_2 C3_2 C2_2 111.4(5) . . ? C4_2 C3_2 H3A_2 109.3 . . ? C2_2 C3_2 H3A_2 109.3 . . ? C4_2 C3_2 H3B_2 109.3 . . ? C2_2 C3_2 H3B_2 109.3 . . ? H3A_2 C3_2 H3B_2 108.0 . . ? C5_2 C4_2 C3_2 111.3(4) . . ? C5_2 C4_2 H4A_2 109.4 . . ? C3_2 C4_2 H4A_2 109.4 . . ? C5_2 C4_2 H4B_2 109.4 . . ? C3_2 C4_2 H4B_2 109.4 . . ? H4A_2 C4_2 H4B_2 108.0 . . ? C4_2 C5_2 C6_2 111.3(4) . . ? C4_2 C5_2 H5A_2 109.4 . . ? C6_2 C5_2 H5A_2 109.4 . . ? C4_2 C5_2 H5B_2 109.4 . . ? C6_2 C5_2 H5B_2 109.4 . . ? H5A_2 C5_2 H5B_2 108.0 . . ? C1_2 C6_2 C5_2 110.2(4) . . ? C1_2 C6_2 H6A_2 109.6 . . ? C5_2 C6_2 H6A_2 109.6 . . ? C1_2 C6_2 H6B_2 109.6 . . ? C5_2 C6_2 H6B_2 109.6 . . ? H6A_2 C6_2 H6B_2 108.1 . . ? C2_3 C1_3 C6_3 110.6(4) . . ? C2_3 C1_3 P1 112.6(4) . . ? C6_3 C1_3 P1 110.5(4) . . ? C2_3 C1_3 H1_3 107.7 . . ? C6_3 C1_3 H1_3 107.6 . . ? P1 C1_3 H1_3 107.6 . . ? C3_3 C2_3 C1_3 110.9(4) . . ? C3_3 C2_3 H2A_3 109.5 . . ? C1_3 C2_3 H2A_3 109.5 . . ? C3_3 C2_3 H2B_3 109.5 . . ? C1_3 C2_3 H2B_3 109.5 . . ? H2A_3 C2_3 H2B_3 108.0 . . ? C4_3 C3_3 C2_3 110.5(5) . . ? C4_3 C3_3 H3A_3 109.6 . . ? C2_3 C3_3 H3A_3 109.6 . . ? C4_3 C3_3 H3B_3 109.6 . . ? C2_3 C3_3 H3B_3 109.6 . . ? H3A_3 C3_3 H3B_3 108.1 . . ? C5_3 C4_3 C3_3 110.3(5) . . ? C5_3 C4_3 H4A_3 109.6 . . ? C3_3 C4_3 H4A_3 109.6 . . ? C5_3 C4_3 H4B_3 109.6 . . ? C3_3 C4_3 H4B_3 109.6 . . ? H4A_3 C4_3 H4B_3 108.1 . . ? C4_3 C5_3 C6_3 111.9(5) . . ? C4_3 C5_3 H5A_3 109.2 . . ? C6_3 C5_3 H5A_3 109.2 . . ? C4_3 C5_3 H5B_3 109.2 . . ? C6_3 C5_3 H5B_3 109.2 . . ? H5A_3 C5_3 H5B_3 107.9 . . ? C5_3 C6_3 C1_3 110.9(4) . . ? C5_3 C6_3 H6A_3 109.5 . . ? C1_3 C6_3 H6A_3 109.5 . . ? C5_3 C6_3 H6B_3 109.5 . . ? C1_3 C6_3 H6B_3 109.5 . . ? H6A_3 C6_3 H6B_3 108.0 . . ? C6_4 C1_4 C2_4 110.7(4) . . ? C6_4 C1_4 P2 116.1(4) . . ? C2_4 C1_4 P2 110.5(4) . . ? C6_4 C1_4 H1_4 106.3 . . ? C2_4 C1_4 H1_4 106.3 . . ? P2 C1_4 H1_4 106.3 . . ? C3_4 C2_4 C1_4 110.8(4) . . ? C3_4 C2_4 H2A_4 109.5 . . ? C1_4 C2_4 H2A_4 109.5 . . ? C3_4 C2_4 H2B_4 109.5 . . ? C1_4 C2_4 H2B_4 109.5 . . ? H2A_4 C2_4 H2B_4 108.1 . . ? C4_4 C3_4 C2_4 111.1(4) . . ? C4_4 C3_4 H3A_4 109.4 . . ? C2_4 C3_4 H3A_4 109.4 . . ? C4_4 C3_4 H3B_4 109.4 . . ? C2_4 C3_4 H3B_4 109.4 . . ? H3A_4 C3_4 H3B_4 108.0 . . ? C5_4 C4_4 C3_4 111.5(4) . . ? C5_4 C4_4 H4A_4 109.3 . . ? C3_4 C4_4 H4A_4 109.3 . . ? C5_4 C4_4 H4B_4 109.3 . . ? C3_4 C4_4 H4B_4 109.3 . . ? H4A_4 C4_4 H4B_4 108.0 . . ? C4_4 C5_4 C6_4 112.3(4) . . ? C4_4 C5_4 H5A_4 109.2 . . ? C6_4 C5_4 H5A_4 109.2 . . ? C4_4 C5_4 H5B_4 109.2 . . ? C6_4 C5_4 H5B_4 109.2 . . ? H5A_4 C5_4 H5B_4 107.9 . . ? C1_4 C6_4 C5_4 110.9(4) . . ? C1_4 C6_4 H6A_4 109.5 . . ? C5_4 C6_4 H6A_4 109.5 . . ? C1_4 C6_4 H6B_4 109.5 . . ? C5_4 C6_4 H6B_4 109.5 . . ? H6A_4 C6_4 H6B_4 108.1 . . ? C6_5 C1_5 C2_5 110.4(6) . . ? C6_5 C1_5 P2 107.3(8) . . ? C2_5 C1_5 P2 114.0(8) . . ? C6_5 C1_5 H1_5 108.3 . . ? C2_5 C1_5 H1_5 108.3 . . ? P2 C1_5 H1_5 108.3 . . ? C3_5 C2_5 C1_5 110.8(6) . . ? C3_5 C2_5 H2A_5 109.5 . . ? C1_5 C2_5 H2A_5 109.5 . . ? C3_5 C2_5 H2B_5 109.5 . . ? C1_5 C2_5 H2B_5 109.5 . . ? H2A_5 C2_5 H2B_5 108.1 . . ? C4_5 C3_5 C2_5 111.3(6) . . ? C4_5 C3_5 H3A_5 109.4 . . ? C2_5 C3_5 H3A_5 109.4 . . ? C4_5 C3_5 H3B_5 109.4 . . ? C2_5 C3_5 H3B_5 109.4 . . ? H3A_5 C3_5 H3B_5 108.0 . . ? C5_5 C4_5 C3_5 111.2(6) . . ? C5_5 C4_5 H4A_5 109.4 . . ? C3_5 C4_5 H4A_5 109.4 . . ? C5_5 C4_5 H4B_5 109.4 . . ? C3_5 C4_5 H4B_5 109.4 . . ? H4A_5 C4_5 H4B_5 108.0 . . ? C4_5 C5_5 C6_5 111.5(6) . . ? C4_5 C5_5 H5A_5 109.3 . . ? C6_5 C5_5 H5A_5 109.3 . . ? C4_5 C5_5 H5B_5 109.3 . . ? C6_5 C5_5 H5B_5 109.3 . . ? H5A_5 C5_5 H5B_5 108.0 . . ? C1_5 C6_5 C5_5 109.9(6) . . ? C1_5 C6_5 H6A_5 109.7 . . ? C5_5 C6_5 H6A_5 109.7 . . ? C1_5 C6_5 H6B_5 109.7 . . ? C5_5 C6_5 H6B_5 109.7 . . ? H6A_5 C6_5 H6B_5 108.2 . . ? C6_6 C1_6 C2_6 110.9(5) . . ? C6_6 C1_6 P2 119.1(6) . . ? C2_6 C1_6 P2 108.1(5) . . ? C6_6 C1_6 H1_6 105.9 . . ? C2_6 C1_6 H1_6 105.9 . . ? P2 C1_6 H1_6 105.9 . . ? C3_6 C2_6 C1_6 110.6(5) . . ? C3_6 C2_6 H2A_6 109.5 . . ? C1_6 C2_6 H2A_6 109.5 . . ? C3_6 C2_6 H2B_6 109.5 . . ? C1_6 C2_6 H2B_6 109.5 . . ? H2A_6 C2_6 H2B_6 108.1 . . ? C4_6 C3_6 C2_6 110.9(5) . . ? C4_6 C3_6 H3A_6 109.5 . . ? C2_6 C3_6 H3A_6 109.5 . . ? C4_6 C3_6 H3B_6 109.5 . . ? C2_6 C3_6 H3B_6 109.5 . . ? H3A_6 C3_6 H3B_6 108.0 . . ? C5_6 C4_6 C3_6 111.1(5) . . ? C5_6 C4_6 H4A_6 109.4 . . ? C3_6 C4_6 H4A_6 109.4 . . ? C5_6 C4_6 H4B_6 109.4 . . ? C3_6 C4_6 H4B_6 109.4 . . ? H4A_6 C4_6 H4B_6 108.0 . . ? C4_6 C5_6 C6_6 111.6(5) . . ? C4_6 C5_6 H5A_6 109.3 . . ? C6_6 C5_6 H5A_6 109.3 . . ? C4_6 C5_6 H5B_6 109.3 . . ? C6_6 C5_6 H5B_6 109.3 . . ? H5A_6 C5_6 H5B_6 108.0 . . ? C1_6 C6_6 C5_6 110.2(5) . . ? C1_6 C6_6 H6A_6 109.6 . . ? C5_6 C6_6 H6A_6 109.6 . . ? C1_6 C6_6 H6B_6 109.6 . . ? C5_6 C6_6 H6B_6 109.6 . . ? H6A_6 C6_6 H6B_6 108.1 . . ? C2_7 C1_7 C6_7 110.3(5) . . ? C2_7 C1_7 P2 116.4(4) . . ? C6_7 C1_7 P2 113.7(4) . . ? C2_7 C1_7 H1_7 105.1 . . ? C6_7 C1_7 H1_7 105.1 . . ? P2 C1_7 H1_7 105.1 . . ? C3_7 C2_7 C1_7 110.3(5) . . ? C3_7 C2_7 H2A_7 109.6 . . ? C1_7 C2_7 H2A_7 109.6 . . ? C3_7 C2_7 H2B_7 109.6 . . ? C1_7 C2_7 H2B_7 109.6 . . ? H2A_7 C2_7 H2B_7 108.1 . . ? C4_7 C3_7 C2_7 111.2(5) . . ? C4_7 C3_7 H3A_7 109.4 . . ? C2_7 C3_7 H3A_7 109.4 . . ? C4_7 C3_7 H3B_7 109.4 . . ? C2_7 C3_7 H3B_7 109.4 . . ? H3A_7 C3_7 H3B_7 108.0 . . ? C5_7 C4_7 C3_7 111.5(5) . . ? C5_7 C4_7 H4A_7 109.3 . . ? C3_7 C4_7 H4A_7 109.3 . . ? C5_7 C4_7 H4B_7 109.3 . . ? C3_7 C4_7 H4B_7 109.3 . . ? H4A_7 C4_7 H4B_7 108.0 . . ? C4_7 C5_7 C6_7 111.7(5) . . ? C4_7 C5_7 H5A_7 109.3 . . ? C6_7 C5_7 H5A_7 109.3 . . ? C4_7 C5_7 H5B_7 109.3 . . ? C6_7 C5_7 H5B_7 109.3 . . ? H5A_7 C5_7 H5B_7 107.9 . . ? C1_7 C6_7 C5_7 110.0(5) . . ? C1_7 C6_7 H6A_7 109.7 . . ? C5_7 C6_7 H6A_7 109.7 . . ? C1_7 C6_7 H6B_7 109.7 . . ? C5_7 C6_7 H6B_7 109.7 . . ? H6A_7 C6_7 H6B_7 108.2 . . ? O1 B2 C1_10 105.8(5) . . ? O1 B2 C1_9 109.6(6) . . ? C1_10 B2 C1_9 115.3(6) . . ? O1 B2 C1_8 109.2(6) . . ? C1_10 B2 C1_8 112.6(5) . . ? C1_9 B2 C1_8 104.4(5) . . ? C2_8 C1_8 C6_8 113.5(5) . . ? C2_8 C1_8 B2 118.9(5) . . ? C6_8 C1_8 B2 127.5(5) . . ? F1_8 C2_8 C3_8 115.2(5) . . ? F1_8 C2_8 C1_8 119.6(5) . . ? C3_8 C2_8 C1_8 125.2(5) . . ? F2_8 C3_8 C4_8 120.2(5) . . ? F2_8 C3_8 C2_8 121.7(5) . . ? C4_8 C3_8 C2_8 118.1(5) . . ? F3_8 C4_8 C5_8 120.2(5) . . ? F3_8 C4_8 C3_8 120.2(5) . . ? C5_8 C4_8 C3_8 119.5(5) . . ? F4_8 C5_8 C4_8 119.4(5) . . ? F4_8 C5_8 C6_8 120.5(5) . . ? C4_8 C5_8 C6_8 120.2(5) . . ? F5_8 C6_8 C5_8 115.6(5) . . ? F5_8 C6_8 C1_8 120.9(5) . . ? C5_8 C6_8 C1_8 123.5(5) . . ? C2_9 C1_9 C6_9 113.5(5) . . ? C2_9 C1_9 B2 128.3(5) . . ? C6_9 C1_9 B2 118.2(5) . . ? F5_9 C2_9 C3_9 115.1(5) . . ? F5_9 C2_9 C1_9 120.3(5) . . ? C3_9 C2_9 C1_9 124.5(5) . . ? F4_9 C3_9 C4_9 119.6(5) . . ? F4_9 C3_9 C2_9 121.5(6) . . ? C4_9 C3_9 C2_9 118.9(5) . . ? F3_9 C4_9 C5_9 120.4(6) . . ? F3_9 C4_9 C3_9 120.1(6) . . ? C5_9 C4_9 C3_9 119.5(5) . . ? F2_9 C5_9 C4_9 119.6(5) . . ? F2_9 C5_9 C6_9 120.8(6) . . ? C4_9 C5_9 C6_9 119.6(5) . . ? F1_9 C6_9 C5_9 116.4(5) . . ? F1_9 C6_9 C1_9 119.5(5) . . ? C5_9 C6_9 C1_9 124.0(5) . . ? C2_10 C1_10 C6_10 113.4(5) . . ? C2_10 C1_10 B2 119.4(5) . . ? C6_10 C1_10 B2 126.7(5) . . ? F1_10 C2_10 C3_10 115.9(5) . . ? F1_10 C2_10 C1_10 119.3(5) . . ? C3_10 C2_10 C1_10 124.8(5) . . ? F2_10 C3_10 C2_10 123.0(5) . . ? F2_10 C3_10 C4_10 118.3(5) . . ? C2_10 C3_10 C4_10 118.7(5) . . ? F3_10 C4_10 C5_10 121.1(6) . . ? F3_10 C4_10 C3_10 119.6(5) . . ? C5_10 C4_10 C3_10 119.3(5) . . ? F4_10 C5_10 C4_10 120.2(5) . . ? F4_10 C5_10 C6_10 119.8(5) . . ? C4_10 C5_10 C6_10 120.0(5) . . ? F5_10 C6_10 C5_10 115.2(5) . . ? F5_10 C6_10 C1_10 121.0(5) . . ? C5_10 C6_10 C1_10 123.8(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 B1 Pt1 P1 C1_1 170.0(3) . . . . ? Br1 Pt1 P1 C1_1 -14.2(2) . . . . ? B1 Pt1 P1 C1_3 -74.5(3) . . . . ? Br1 Pt1 P1 C1_3 101.28(19) . . . . ? B1 Pt1 P1 C1_2 42.6(3) . . . . ? Br1 Pt1 P1 C1_2 -141.6(2) . . . . ? B1 Pt1 P2 C1_6 103.5(4) . . . . ? Br1 Pt1 P2 C1_6 -72.6(3) . . . . ? B1 Pt1 P2 C1_4 -18.4(3) . . . . ? Br1 Pt1 P2 C1_4 165.6(2) . . . . ? B1 Pt1 P2 C1_7 -146.0(3) . . . . ? Br1 Pt1 P2 C1_7 37.9(2) . . . . ? B1 Pt1 P2 C1_5 89.9(5) . . . . ? Br1 Pt1 P2 C1_5 -86.1(4) . . . . ? C1_3 P1 C1_1 C6_1 41.8(5) . . . . ? C1_2 P1 C1_1 C6_1 -72.0(5) . . . . ? Pt1 P1 C1_1 C6_1 159.2(4) . . . . ? C1_3 P1 C1_1 C2_1 171.8(5) . . . . ? C1_2 P1 C1_1 C2_1 58.0(5) . . . . ? Pt1 P1 C1_1 C2_1 -70.8(5) . . . . ? C6_1 C1_1 C2_1 C3_1 -57.6(7) . . . . ? P1 C1_1 C2_1 C3_1 169.0(5) . . . . ? C1_1 C2_1 C3_1 C4_1 56.9(7) . . . . ? C2_1 C3_1 C4_1 C5_1 -56.1(8) . . . . ? C3_1 C4_1 C5_1 C6_1 55.9(8) . . . . ? C2_1 C1_1 C6_1 C5_1 56.8(7) . . . . ? P1 C1_1 C6_1 C5_1 -172.6(5) . . . . ? C4_1 C5_1 C6_1 C1_1 -56.1(7) . . . . ? C1_1 P1 C1_2 C6_2 48.0(5) . . . . ? C1_3 P1 C1_2 C6_2 -64.5(5) . . . . ? Pt1 P1 C1_2 C6_2 177.5(4) . . . . ? C1_1 P1 C1_2 C2_2 -81.7(5) . . . . ? C1_3 P1 C1_2 C2_2 165.8(5) . . . . ? Pt1 P1 C1_2 C2_2 47.8(5) . . . . ? C6_2 C1_2 C2_2 C3_2 56.3(7) . . . . ? P1 C1_2 C2_2 C3_2 -171.8(5) . . . . ? C1_2 C2_2 C3_2 C4_2 -55.6(7) . . . . ? C2_2 C3_2 C4_2 C5_2 55.5(8) . . . . ? C3_2 C4_2 C5_2 C6_2 -56.2(8) . . . . ? C2_2 C1_2 C6_2 C5_2 -56.7(7) . . . . ? P1 C1_2 C6_2 C5_2 172.0(5) . . . . ? C4_2 C5_2 C6_2 C1_2 56.7(7) . . . . ? C1_1 P1 C1_3 C2_3 -174.1(4) . . . . ? C1_2 P1 C1_3 C2_3 -57.5(5) . . . . ? Pt1 P1 C1_3 C2_3 64.0(4) . . . . ? C1_1 P1 C1_3 C6_3 61.6(5) . . . . ? C1_2 P1 C1_3 C6_3 178.3(5) . . . . ? Pt1 P1 C1_3 C6_3 -60.2(5) . . . . ? C6_3 C1_3 C2_3 C3_3 -56.3(7) . . . . ? P1 C1_3 C2_3 C3_3 179.5(5) . . . . ? C1_3 C2_3 C3_3 C4_3 58.1(7) . . . . ? C2_3 C3_3 C4_3 C5_3 -57.7(8) . . . . ? C3_3 C4_3 C5_3 C6_3 56.6(7) . . . . ? C4_3 C5_3 C6_3 C1_3 -55.2(8) . . . . ? C2_3 C1_3 C6_3 C5_3 54.5(7) . . . . ? P1 C1_3 C6_3 C5_3 179.8(5) . . . . ? C1_6 P2 C1_4 C6_4 51.1(6) . . . . ? C1_7 P2 C1_4 C6_4 -65.6(5) . . . . ? C1_5 P2 C1_4 C6_4 46.3(6) . . . . ? Pt1 P2 C1_4 C6_4 164.6(4) . . . . ? C1_6 P2 C1_4 C2_4 178.1(4) . . . . ? C1_7 P2 C1_4 C2_4 61.5(5) . . . . ? C1_5 P2 C1_4 C2_4 173.4(6) . . . . ? Pt1 P2 C1_4 C2_4 -68.3(5) . . . . ? C6_4 C1_4 C2_4 C3_4 -56.8(7) . . . . ? P2 C1_4 C2_4 C3_4 173.2(5) . . . . ? C1_4 C2_4 C3_4 C4_4 56.8(7) . . . . ? C2_4 C3_4 C4_4 C5_4 -55.5(7) . . . . ? C3_4 C4_4 C5_4 C6_4 54.5(7) . . . . ? C2_4 C1_4 C6_4 C5_4 55.2(7) . . . . ? P2 C1_4 C6_4 C5_4 -177.9(4) . . . . ? C4_4 C5_4 C6_4 C1_4 -54.3(7) . . . . ? C1_4 P2 C1_5 C6_5 -176.0(8) . . . . ? C1_7 P2 C1_5 C6_5 -62.0(9) . . . . ? Pt1 P2 C1_5 C6_5 65.6(8) . . . . ? C1_4 P2 C1_5 C2_5 61.4(9) . . . . ? C1_7 P2 C1_5 C2_5 175.4(8) . . . . ? Pt1 P2 C1_5 C2_5 -56.9(9) . . . . ? C6_5 C1_5 C2_5 C3_5 57.1(11) . . . . ? P2 C1_5 C2_5 C3_5 178.0(10) . . . . ? C1_5 C2_5 C3_5 C4_5 -56.0(12) . . . . ? C2_5 C3_5 C4_5 C5_5 55.3(12) . . . . ? C3_5 C4_5 C5_5 C6_5 -56.1(12) . . . . ? C2_5 C1_5 C6_5 C5_5 -57.2(11) . . . . ? P2 C1_5 C6_5 C5_5 178.0(10) . . . . ? C4_5 C5_5 C6_5 C1_5 57.0(12) . . . . ? C1_4 P2 C1_6 C6_6 -74.1(8) . . . . ? C1_7 P2 C1_6 C6_6 46.3(8) . . . . ? C1_5 P2 C1_6 C6_6 -58.9(16) . . . . ? Pt1 P2 C1_6 C6_6 164.9(7) . . . . ? C1_4 P2 C1_6 C2_6 53.6(7) . . . . ? C1_7 P2 C1_6 C2_6 174.0(6) . . . . ? C1_5 P2 C1_6 C2_6 68.8(17) . . . . ? Pt1 P2 C1_6 C2_6 -67.4(6) . . . . ? C6_6 C1_6 C2_6 C3_6 -56.8(9) . . . . ? P2 C1_6 C2_6 C3_6 170.9(7) . . . . ? C1_6 C2_6 C3_6 C4_6 56.7(10) . . . . ? C2_6 C3_6 C4_6 C5_6 -56.4(10) . . . . ? C3_6 C4_6 C5_6 C6_6 56.3(10) . . . . ? C2_6 C1_6 C6_6 C5_6 56.0(9) . . . . ? P2 C1_6 C6_6 C5_6 -177.6(7) . . . . ? C4_6 C5_6 C6_6 C1_6 -55.9(10) . . . . ? C1_6 P2 C1_7 C2_7 -76.9(6) . . . . ? C1_4 P2 C1_7 C2_7 46.0(5) . . . . ? C1_5 P2 C1_7 C2_7 -58.4(7) . . . . ? Pt1 P2 C1_7 C2_7 174.9(4) . . . . ? C1_6 P2 C1_7 C6_7 153.2(6) . . . . ? C1_4 P2 C1_7 C6_7 -83.9(5) . . . . ? C1_5 P2 C1_7 C6_7 171.7(7) . . . . ? Pt1 P2 C1_7 C6_7 45.0(6) . . . . ? C6_7 C1_7 C2_7 C3_7 -58.2(7) . . . . ? P2 C1_7 C2_7 C3_7 170.3(5) . . . . ? C1_7 C2_7 C3_7 C4_7 56.7(8) . . . . ? C2_7 C3_7 C4_7 C5_7 -55.1(8) . . . . ? C3_7 C4_7 C5_7 C6_7 55.0(8) . . . . ? C2_7 C1_7 C6_7 C5_7 57.6(8) . . . . ? P2 C1_7 C6_7 C5_7 -169.5(5) . . . . ? C4_7 C5_7 C6_7 C1_7 -56.1(8) . . . . ? O1 B2 C1_8 C2_8 -53.3(6) . . . . ? C1_10 B2 C1_8 C2_8 -170.4(4) . . . . ? C1_9 B2 C1_8 C2_8 63.8(6) . . . . ? O1 B2 C1_8 C6_8 131.0(4) . . . . ? C1_10 B2 C1_8 C6_8 13.8(7) . . . . ? C1_9 B2 C1_8 C6_8 -112.0(5) . . . . ? C6_8 C1_8 C2_8 F1_8 179.95(9) . . . . ? B2 C1_8 C2_8 F1_8 3.6(4) . . . . ? C6_8 C1_8 C2_8 C3_8 0.03(6) . . . . ? B2 C1_8 C2_8 C3_8 -176.3(4) . . . . ? F1_8 C2_8 C3_8 C4_8 -179.94(9) . . . . ? C1_8 C2_8 C3_8 C4_8 -0.01(6) . . . . ? C2_8 C3_8 C4_8 F3_8 179.99(10) . . . . ? F2_8 C3_8 C4_8 C5_8 -179.98(11) . . . . ? C2_8 C3_8 C4_8 C5_8 -0.01(14) . . . . ? F3_8 C4_8 C5_8 F4_8 -0.1(2) . . . . ? F3_8 C4_8 C5_8 C6_8 -179.98(13) . . . . ? C3_8 C4_8 C5_8 C6_8 0.0(2) . . . . ? F4_8 C5_8 C6_8 F5_8 0.0(2) . . . . ? C4_8 C5_8 C6_8 F5_8 179.87(13) . . . . ? C4_8 C5_8 C6_8 C1_8 0.0(2) . . . . ? B2 C1_8 C6_8 F5_8 -3.9(4) . . . . ? C2_8 C1_8 C6_8 C5_8 -0.02(15) . . . . ? B2 C1_8 C6_8 C5_8 176.0(4) . . . . ? O1 B2 C1_9 C2_9 -0.4(8) . . . . ? C1_10 B2 C1_9 C2_9 118.8(5) . . . . ? C1_8 B2 C1_9 C2_9 -117.2(5) . . . . ? O1 B2 C1_9 C6_9 176.1(4) . . . . ? C1_10 B2 C1_9 C6_9 -64.7(6) . . . . ? C1_8 B2 C1_9 C6_9 59.3(6) . . . . ? C6_9 C1_9 C2_9 F5_9 -179.99(9) . . . . ? B2 C1_9 C2_9 F5_9 -3.4(6) . . . . ? B2 C1_9 C2_9 C3_9 176.6(6) . . . . ? F5_9 C2_9 C3_9 F4_9 1.7(5) . . . . ? C1_9 C2_9 C3_9 F4_9 -178.3(5) . . . . ? F5_9 C2_9 C3_9 C4_9 -179.99(9) . . . . ? F4_9 C3_9 C4_9 F3_9 -2.1(5) . . . . ? C2_9 C3_9 C4_9 F3_9 179.6(5) . . . . ? F4_9 C3_9 C4_9 C5_9 178.3(5) . . . . ? F3_9 C4_9 C5_9 F2_9 0.7(6) . . . . ? C3_9 C4_9 C5_9 F2_9 -179.7(4) . . . . ? F3_9 C4_9 C5_9 C6_9 -179.6(5) . . . . ? C3_9 C4_9 C5_9 C6_9 0.01(19) . . . . ? F2_9 C5_9 C6_9 F1_9 0.5(5) . . . . ? C4_9 C5_9 C6_9 F1_9 -179.2(5) . . . . ? F2_9 C5_9 C6_9 C1_9 179.7(4) . . . . ? C4_9 C5_9 C6_9 C1_9 0.0(2) . . . . ? C2_9 C1_9 C6_9 F1_9 179.2(5) . . . . ? B2 C1_9 C6_9 F1_9 2.2(5) . . . . ? C2_9 C1_9 C6_9 C5_9 -0.02(15) . . . . ? B2 C1_9 C6_9 C5_9 -177.0(5) . . . . ? O1 B2 C1_10 C2_10 -62.6(6) . . . . ? C1_9 B2 C1_10 C2_10 176.2(4) . . . . ? C1_8 B2 C1_10 C2_10 56.6(6) . . . . ? O1 B2 C1_10 C6_10 125.3(4) . . . . ? C1_9 B2 C1_10 C6_10 4.0(8) . . . . ? C1_8 B2 C1_10 C6_10 -115.5(5) . . . . ? B2 C1_10 C2_10 F1_10 6.7(4) . . . . ? C6_10 C1_10 C2_10 C3_10 -0.02(6) . . . . ? B2 C1_10 C2_10 C3_10 -173.1(4) . . . . ? C1_10 C2_10 C3_10 C4_10 0.01(6) . . . . ? C2_10 C3_10 C4_10 F3_10 -179.97(9) . . . . ? C2_10 C3_10 C4_10 C5_10 0.03(14) . . . . ? F3_10 C4_10 C5_10 F4_10 -0.1(2) . . . . ? C3_10 C4_10 C5_10 F4_10 179.94(11) . . . . ? F3_10 C4_10 C5_10 C6_10 179.95(13) . . . . ? C3_10 C4_10 C5_10 C6_10 -0.05(19) . . . . ? F4_10 C5_10 C6_10 F5_10 0.2(2) . . . . ? C4_10 C5_10 C6_10 F5_10 -179.76(13) . . . . ? F4_10 C5_10 C6_10 C1_10 -179.95(12) . . . . ? C4_10 C5_10 C6_10 C1_10 0.0(2) . . . . ? C2_10 C1_10 C6_10 F5_10 179.79(10) . . . . ? B2 C1_10 C6_10 F5_10 -7.7(5) . . . . ? C2_10 C1_10 C6_10 C5_10 -0.01(15) . . . . ? B2 C1_10 C6_10 C5_10 172.5(5) . . . . ? _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 7.167 _refine_diff_density_min -2.012 _refine_diff_density_rms 0.194