data_global _publ_section_title_footnote . #Added by publCIF # Loop of author details loop_ _publ_author_name _publ_author_address _publ_author_footnote _publ_author_email 'Kriechbaum, Margit' ; Institut f\"ur Anorganische Chemie Johannes Kepler Universit\"at Linz Altenbergerstr. 69 4040 Linz Austria ; . . 'List, Manuela' ; Institut f\"ur Chemische Technologie Organischer Stoffe, Johannes Kepler Universit\"at Linz, Altenbergerstr. 69, 4040 Linz, Austria ; . . 'Himmelsbach, Markus' ; Institut f\"ur Analytische Chemie, Johannes Kepler Universit\"at Linz, Altenbergerstr. 69, 4040 Linz, Austria ; . . 'Redhammer, G\"unther J.' ; Materialwissenschaften und Physik, Abteilung Mineralogie, Paris-Lodron Universit\"at Salzburg, Hellabrunner Str. 34, 5020 Salzburg, Austria ; . . 'Monkowius, Uwe' ; Institut f\"ur Anorganische Chemie Johannes Kepler Universit\"at Linz Altenbergerstr. 69 4040 Linz Austria ; . ? _audit_update_record ; 2014-05-27 # Formatted by publCIF ; # publcif _publ_body_element loop start loop_ _publ_body_element _publ_body_title _publ_body_contents section ; Introduction ; ; ; section ; Experimental ; ; ; subsection ; Synthesis and crystallization ; ; ; subsection ; Refinement ; ; Crystal data, data collection and structure refinement details are summarized in Table 1. ; section ; Results and discussion ; ; ; # publcif _publ_body_element loop end _audit_creation_method 'APEX2 v2010.1-2' _publ_requested_journal ? _publ_contact_author_name 'Monkowius, Uwe' _publ_contact_author_address ; Institut f\"ur Anorganische Chemie Johannes Kepler Universit\"at Linz Altenbergerstr. 69 4040 Linz Austria ; _publ_contact_author_email 'uwe.mokowius@jku.at' _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ; Title (type here to add) ; _publ_section_abstract ; (type here to add) ; _publ_section_references ; (type here to add) ; data_compound_1b _audit_creation_method 'APEX2 v2010.1-2' _chemical_name_systematic 'Bromo[4-(diphenylphosphino)bencoic acid]gold(I)' _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H32 Au2 Br2 Cl6 O4 P2' _chemical_formula_iupac ? _chemical_formula_weight 1405.05 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' _cell_length_a 19.3996(18) _cell_length_b 15.3683(12) _cell_length_c 30.582(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 9117.7(14) _cell_formula_units_Z 8 _cell_measurement_reflns_used 9964 _cell_measurement_theta_min 2.1492 _cell_measurement_theta_max 23.7774 _cell_measurement_temperature 200.(2) _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.59 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.16 _exptl_crystal_density_diffrn 2.047 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5312 _exptl_absorpt_coefficient_mu 8.642 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)' _exptl_absorpt_correction_T_min 0.12 _exptl_absorpt_correction_T_max 0.34 _exptl_special_details ; ; _diffrn_ambient_temperature 200.(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'sealed MicroFocus tube' _diffrn_radiation_monochromator 'doubly curved silicon crystal' _diffrn_measurement_device_type 'SMART X2S' _diffrn_measurement_method 'omega-scan' _diffrn_detector_area_resol_mean 8.3330 _diffrn_reflns_number 76656 _diffrn_reflns_av_R_equivalents 0.1003 _diffrn_reflns_av_sigmaI/netI 0.0479 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 23.96 _diffrn_reflns_theta_full 23.96 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _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. ; _reflns_number_total 7104 _reflns_number_gt 5897 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0453 _refine_ls_R_factor_gt 0.0324 _refine_ls_wR_factor_gt 0.0752 _refine_ls_wR_factor_ref 0.0824 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_number_reflns 7104 _refine_ls_number_parameters 505 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+54.6531P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.455 _refine_diff_density_min -1.311 _refine_ls_extinction_method none _refine_ls_extinction_coef 0.055(5) 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' O O 0.0106 0.0060 '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' Au Au -2.0133 8.8022 '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' _computing_data_collection 'APEX2 Version 2009.9 (Bruker)' _computing_cell_refinement 'SAINT V7.66A (Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.66A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows version 2.02 (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 and publCIF (Westrip, 2010)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au Au1 0.139618(14) 0.591458(17) 0.269769(8) 0.02395(9) Uani d . 1 . . Au Au2 0.197599(14) 0.690011(17) 0.345624(9) 0.02373(9) Uani d . 1 . . Br Br2 0.09742(4) 0.77763(5) 0.32820(3) 0.03644(19) Uani d . 1 . . Br Br1 0.08287(4) 0.50628(5) 0.32571(3) 0.0398(2) Uani d . 1 . . P P1 0.29233(9) 0.61637(12) 0.36577(6) 0.0228(4) Uani d . 1 . . P P2 0.19108(9) 0.65126(11) 0.21116(6) 0.0214(4) Uani d . 1 . . O O1 0.2712(3) 0.2440(3) 0.48440(17) 0.0408(14) Uani d . 1 . . O O2 0.2040(3) 0.3326(3) 0.52397(16) 0.0378(13) Uani d . 1 . . H H2 0.2009 0.2884 0.54 0.057 Uiso calc R 1 . . O O3 0.2529(3) 0.3883(3) 0.03721(17) 0.0459(15) Uani d . 1 . . H H3 0.2538 0.3446 0.0207 0.069 Uiso calc R 1 . . C C8 0.3449(4) 0.5720(4) 0.3217(2) 0.0289(17) Uani d . 1 . . C C13 0.4154(4) 0.5844(5) 0.3194(3) 0.039(2) Uani d . 1 . . H H13 0.4376 0.621 0.3401 0.046 Uiso calc R 1 . . C C9 0.3135(4) 0.5181(5) 0.2912(2) 0.0341(18) Uani d . 1 . . H H9 0.2652 0.5079 0.2927 0.041 Uiso calc R 1 . . C C14 0.3482(3) 0.6860(4) 0.3991(2) 0.0233(15) Uani d . 1 . . C C19 0.3590(4) 0.7702(5) 0.3861(2) 0.0312(17) Uani d . 1 . . H H19 0.3389 0.7909 0.3598 0.037 Uiso calc R 1 . . C C18 0.3997(4) 0.8254(5) 0.4114(3) 0.0371(19) Uani d . 1 . . H H18 0.4084 0.8832 0.4019 0.045 Uiso calc R 1 . . C C17 0.4272(4) 0.7963(5) 0.4501(3) 0.041(2) Uani d . 1 . . H H17 0.4537 0.8344 0.4679 0.049 Uiso calc R 1 . . C C16 0.4160(4) 0.7117(5) 0.4630(3) 0.043(2) Uani d . 1 . . H H16 0.4359 0.6912 0.4895 0.051 Uiso calc R 1 . . C C15 0.3762(4) 0.6559(5) 0.4380(3) 0.0357(19) Uani d . 1 . . H H15 0.3682 0.5978 0.4473 0.043 Uiso calc R 1 . . C C1 0.2748(4) 0.5230(4) 0.4006(2) 0.0257(16) Uani d . 1 . . C C4 0.3124(4) 0.4466(5) 0.3967(2) 0.0292(17) Uani d . 1 . . H H4 0.3456 0.4403 0.3741 0.035 Uiso calc R 1 . . C C5 0.3010(4) 0.3794(5) 0.4262(2) 0.0293(17) Uani d . 1 . . H H5 0.3263 0.3267 0.4236 0.035 Uiso calc R 1 . . C C2 0.2534(4) 0.3882(4) 0.4592(2) 0.0250(16) Uani d . 1 . . C C6 0.2152(4) 0.4646(5) 0.4628(2) 0.0308(17) Uani d . 1 . . H H6 0.1821 0.4707 0.4855 0.037 Uiso calc R 1 . . C C7 0.2254(4) 0.5311(4) 0.4334(2) 0.0276(16) Uani d . 1 . . H H7 0.1987 0.5827 0.4355 0.033 Uiso calc R 1 . . C C3 0.2427(4) 0.3155(5) 0.4911(2) 0.0299(17) Uani d . 1 . . C C33 0.2741(4) 0.7038(4) 0.2207(2) 0.0250(16) Uani d . 1 . . C C34 0.2733(4) 0.7763(5) 0.2483(2) 0.0346(18) Uani d . 1 . . H H34 0.2313 0.7954 0.2611 0.041 Uiso calc R 1 . . C C35 0.3340(5) 0.8202(5) 0.2568(3) 0.047(2) Uani d . 1 . . H H35 0.3335 0.8695 0.2755 0.057 Uiso calc R 1 . . C C37 0.3959(4) 0.7203(7) 0.2120(3) 0.050(2) Uani d . 1 . . H H37 0.438 0.701 0.1994 0.06 Uiso calc R 1 . . C C38 0.3355(4) 0.6754(5) 0.2036(3) 0.0356(19) Uani d . 1 . . H H38 0.3366 0.6246 0.1859 0.043 Uiso calc R 1 . . C C27 0.1386(3) 0.7351(4) 0.1859(2) 0.0217(15) Uani d . 1 . . C C32 0.1676(4) 0.7927(5) 0.1556(3) 0.0366(19) Uani d . 1 . . H H32 0.2154 0.7901 0.1491 0.044 Uiso calc R 1 . . C C31 0.1262(4) 0.8530(6) 0.1353(3) 0.047(2) Uani d . 1 . . H H31 0.146 0.8923 0.1149 0.057 Uiso calc R 1 . . C C30 0.0568(4) 0.8578(5) 0.1440(3) 0.039(2) Uani d . 1 . . H H30 0.0286 0.8988 0.1292 0.046 Uiso calc R 1 . . C C29 0.0286(4) 0.8017(5) 0.1747(3) 0.041(2) Uani d . 1 . . H H29 -0.0192 0.8051 0.1814 0.049 Uiso calc R 1 . . C C28 0.0695(4) 0.7411(5) 0.1957(3) 0.0327(18) Uani d . 1 . . H H28 0.0498 0.7033 0.2169 0.039 Uiso calc R 1 . . C C20 0.2037(3) 0.5689(4) 0.1691(2) 0.0205(15) Uani d . 1 . . C C26 0.1756(4) 0.4875(4) 0.1758(2) 0.0274(16) Uani d . 1 . . H H26 0.1528 0.4753 0.2026 0.033 Uiso calc R 1 . . C C25 0.1800(4) 0.4230(4) 0.1441(2) 0.0270(16) Uani d . 1 . . H H25 0.1605 0.3672 0.1492 0.032 Uiso calc R 1 . . C C23 0.2134(4) 0.4408(4) 0.1050(2) 0.0244(16) Uani d . 1 . . C C24 0.2196(4) 0.3698(5) 0.0722(2) 0.0276(17) Uani d . 1 . . O O4 0.1941(3) 0.2970(3) 0.07957(17) 0.0393(14) Uani d . 1 . . C C22 0.2408(4) 0.5223(4) 0.0976(2) 0.0288(17) Uani d . 1 . . H H22 0.2635 0.5343 0.0707 0.035 Uiso calc R 1 . . C C21 0.2356(4) 0.5863(4) 0.1290(2) 0.0276(17) Uani d . 1 . . H H21 0.2537 0.6426 0.1233 0.033 Uiso calc R 1 . . C C12 0.4536(5) 0.5441(6) 0.2872(3) 0.052(2) Uani d . 1 . . H H12 0.5021 0.5528 0.286 0.062 Uiso calc R 1 . . C C10 0.3520(5) 0.4791(5) 0.2583(3) 0.042(2) Uani d . 1 . . H H10 0.33 0.4439 0.2369 0.051 Uiso calc R 1 . . C C11 0.4222(5) 0.4917(6) 0.2570(3) 0.049(2) Uani d . 1 . . H H11 0.449 0.4639 0.2351 0.059 Uiso calc R 1 . . C C36 0.3954(5) 0.7933(7) 0.2385(3) 0.056(3) Uani d . 1 . . H H36 0.4367 0.8245 0.244 0.068 Uiso calc R 1 . . Cl Cl1 1.05858(16) 0.1967(3) 0.09110(11) 0.1024(12) Uani d . 1 . . C C100 0.9857(5) 0.1351(6) 0.0809(3) 0.056(3) Uani d . 1 . . H H100 0.9607 0.1247 0.109 0.067 Uiso calc R 1 . . Cl Cl2 0.93180(17) 0.1914(3) 0.04477(11) 0.0977(11) Uani d . 1 . . Cl Cl3 1.0060(3) 0.0361(2) 0.05713(12) 0.1246(16) Uani d . 1 . . C C101 0.5404(6) 0.5425(9) 0.4400(5) 0.107(5) Uani d . 1 . . H H101 0.4978 0.5652 0.4545 0.129 Uiso calc R 1 . . Cl Cl4 0.5628(2) 0.6184(3) 0.40428(15) 0.1358(17) Uani d . 1 . . Cl Cl5 0.6002(2) 0.5318(4) 0.48131(12) 0.1319(17) Uani d . 1 . . Cl Cl6 0.5170(2) 0.4452(3) 0.41740(17) 0.1446(17) Uani d . 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au1 0.03132(16) 0.02344(16) 0.01708(15) -0.00532(12) 0.00258(11) -0.00143(11) Au2 0.02970(15) 0.02153(16) 0.01996(15) 0.00037(11) -0.00278(11) -0.00044(11) Br2 0.0374(4) 0.0298(4) 0.0421(5) 0.0067(3) -0.0096(4) -0.0021(4) Br1 0.0587(5) 0.0318(4) 0.0290(4) -0.0141(4) 0.0162(4) 0.0004(3) P1 0.0290(10) 0.0212(10) 0.0181(9) 0.0007(8) 0.0003(8) 0.0016(8) P2 0.0283(9) 0.0189(9) 0.0170(9) -0.0033(7) 0.0019(7) -0.0013(7) O1 0.067(4) 0.024(3) 0.032(3) 0.004(3) 0.009(3) 0.008(2) O2 0.059(4) 0.029(3) 0.025(3) -0.008(3) 0.013(3) 0.004(2) O3 0.081(4) 0.027(3) 0.030(3) -0.004(3) 0.019(3) -0.009(2) C8 0.044(5) 0.020(4) 0.023(4) 0.001(3) 0.001(3) 0.005(3) C13 0.036(4) 0.033(4) 0.047(5) -0.007(4) 0.005(4) -0.008(4) C9 0.041(4) 0.031(4) 0.029(4) 0.007(4) -0.002(4) 0.004(4) C14 0.027(4) 0.025(4) 0.018(4) -0.001(3) 0.002(3) -0.002(3) C19 0.036(4) 0.034(5) 0.024(4) 0.002(3) 0.000(3) -0.002(3) C18 0.038(4) 0.032(4) 0.041(5) -0.007(4) 0.008(4) -0.009(4) C17 0.042(5) 0.043(5) 0.039(5) -0.012(4) 0.001(4) -0.016(4) C16 0.047(5) 0.049(6) 0.032(5) 0.000(4) -0.019(4) -0.004(4) C15 0.043(5) 0.031(4) 0.033(5) -0.004(4) -0.002(4) 0.005(4) C1 0.035(4) 0.022(4) 0.021(4) -0.003(3) -0.001(3) 0.002(3) C4 0.033(4) 0.030(4) 0.025(4) -0.002(3) 0.007(3) 0.003(3) C5 0.040(4) 0.024(4) 0.025(4) 0.004(3) 0.003(3) 0.000(3) C2 0.038(4) 0.022(4) 0.015(4) -0.002(3) -0.002(3) 0.004(3) C6 0.038(4) 0.029(4) 0.025(4) -0.004(3) 0.006(3) 0.000(3) C7 0.038(4) 0.020(4) 0.024(4) -0.002(3) 0.004(3) -0.001(3) C3 0.040(4) 0.030(4) 0.020(4) -0.006(4) 0.000(3) 0.002(3) C33 0.030(4) 0.025(4) 0.020(4) -0.003(3) -0.005(3) 0.003(3) C34 0.050(5) 0.027(4) 0.026(4) -0.012(4) -0.005(4) 0.007(4) C35 0.076(7) 0.034(5) 0.032(5) -0.017(5) -0.018(5) 0.010(4) C37 0.032(5) 0.075(7) 0.043(5) -0.009(5) -0.007(4) 0.021(5) C38 0.038(4) 0.038(5) 0.031(4) -0.005(4) -0.003(4) 0.010(4) C27 0.028(4) 0.018(4) 0.020(4) 0.000(3) 0.001(3) -0.002(3) C32 0.027(4) 0.040(5) 0.043(5) 0.006(4) 0.010(4) 0.011(4) C31 0.034(5) 0.048(5) 0.060(6) 0.007(4) 0.009(4) 0.029(5) C30 0.038(5) 0.038(5) 0.041(5) 0.012(4) -0.004(4) 0.008(4) C29 0.026(4) 0.048(5) 0.050(5) 0.010(4) 0.006(4) 0.001(4) C28 0.035(4) 0.029(4) 0.035(4) -0.001(3) 0.011(3) 0.003(3) C20 0.025(4) 0.019(4) 0.017(4) -0.001(3) 0.001(3) -0.001(3) C26 0.037(4) 0.029(4) 0.016(4) -0.002(3) 0.009(3) 0.003(3) C25 0.034(4) 0.018(4) 0.029(4) -0.001(3) 0.003(3) -0.002(3) C23 0.032(4) 0.024(4) 0.017(4) 0.006(3) -0.004(3) -0.002(3) C24 0.038(4) 0.029(4) 0.016(4) 0.008(3) 0.001(3) 0.000(3) O4 0.062(4) 0.022(3) 0.033(3) -0.011(3) 0.013(3) -0.007(2) C22 0.047(5) 0.022(4) 0.017(4) -0.001(3) 0.009(3) 0.003(3) C21 0.036(4) 0.020(4) 0.027(4) -0.003(3) 0.006(3) 0.001(3) C12 0.051(5) 0.052(6) 0.051(6) -0.004(5) 0.026(5) -0.010(5) C10 0.065(6) 0.024(4) 0.037(5) -0.001(4) 0.007(4) 0.002(4) C11 0.065(6) 0.041(5) 0.043(5) 0.009(5) 0.025(5) -0.006(4) C36 0.051(6) 0.064(7) 0.054(6) -0.032(5) -0.026(5) 0.023(5) Cl1 0.0681(19) 0.154(3) 0.085(2) -0.034(2) 0.0148(17) -0.029(2) C100 0.059(6) 0.061(6) 0.048(6) -0.014(5) 0.017(5) 0.006(5) Cl2 0.081(2) 0.139(3) 0.073(2) 0.012(2) 0.0062(17) 0.018(2) Cl3 0.220(5) 0.063(2) 0.091(3) -0.007(2) 0.053(3) -0.0022(18) C101 0.071(8) 0.110(11) 0.141(13) 0.043(8) 0.031(8) 0.064(10) Cl4 0.093(3) 0.185(4) 0.129(4) 0.028(3) 0.030(2) 0.077(3) Cl5 0.090(3) 0.236(5) 0.070(2) 0.010(3) 0.0066(19) 0.041(3) Cl6 0.113(3) 0.151(4) 0.171(5) -0.012(3) 0.049(3) -0.023(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au1 P2 . 2.2480(18) ? Au1 Br1 . 2.4191(8) ? Au1 Au2 . 2.9901(4) ? Au2 P1 . 2.2445(18) ? Au2 Br2 . 2.4237(8) ? P1 C1 . 1.819(7) ? P1 C8 . 1.822(7) ? P1 C14 . 1.833(7) ? P2 C27 . 1.814(7) ? P2 C20 . 1.821(7) ? P2 C33 . 1.825(7) ? O1 C3 . 1.246(9) ? O2 C3 . 1.282(9) ? O2 H2 . 0.84 ? O3 C24 . 1.282(8) ? O3 H3 . 0.84 ? C8 C13 . 1.382(11) ? C8 C9 . 1.390(10) ? C13 C12 . 1.380(11) ? C13 H13 . 0.95 ? C9 C10 . 1.387(11) ? C9 H9 . 0.95 ? C14 C19 . 1.370(10) ? C14 C15 . 1.386(10) ? C19 C18 . 1.393(10) ? C19 H19 . 0.95 ? C18 C17 . 1.373(11) ? C18 H18 . 0.95 ? C17 C16 . 1.377(11) ? C17 H17 . 0.95 ? C16 C15 . 1.384(11) ? C16 H16 . 0.95 ? C15 H15 . 0.95 ? C1 C4 . 1.388(10) ? C1 C7 . 1.393(10) ? C4 C5 . 1.389(10) ? C4 H4 . 0.95 ? C5 C2 . 1.374(10) ? C5 H5 . 0.95 ? C2 C6 . 1.392(10) ? C2 C3 . 1.499(10) ? C6 C7 . 1.376(10) ? C6 H6 . 0.95 ? C7 H7 . 0.95 ? C33 C38 . 1.374(10) ? C33 C34 . 1.397(10) ? C34 C35 . 1.382(11) ? C34 H34 . 0.95 ? C35 C36 . 1.378(13) ? C35 H35 . 0.95 ? C37 C36 . 1.384(13) ? C37 C38 . 1.385(11) ? C37 H37 . 0.95 ? C38 H38 . 0.95 ? C27 C28 . 1.378(9) ? C27 C32 . 1.400(10) ? C32 C31 . 1.374(11) ? C32 H32 . 0.95 ? C31 C30 . 1.374(11) ? C31 H31 . 0.95 ? C30 C29 . 1.389(11) ? C30 H30 . 0.95 ? C29 C28 . 1.381(11) ? C29 H29 . 0.95 ? C28 H28 . 0.95 ? C20 C26 . 1.380(9) ? C20 C21 . 1.400(9) ? C26 C25 . 1.388(10) ? C26 H26 . 0.95 ? C25 C23 . 1.388(10) ? C25 H25 . 0.95 ? C23 C22 . 1.379(10) ? C23 C24 . 1.487(10) ? C24 O4 . 1.244(8) ? C22 C21 . 1.378(10) ? C22 H22 . 0.95 ? C21 H21 . 0.95 ? C12 C11 . 1.369(13) ? C12 H12 . 0.95 ? C10 C11 . 1.377(12) ? C10 H10 . 0.95 ? C11 H11 . 0.95 ? C36 H36 . 0.95 ? Cl1 C100 . 1.729(9) ? C100 Cl3 . 1.731(10) ? C100 Cl2 . 1.751(10) ? C100 H100 . 1.0 ? C101 Cl4 . 1.656(12) ? C101 Cl6 . 1.709(16) ? C101 Cl5 . 1.722(15) ? C101 H101 . 1.0 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P2 Au1 Br1 . . 170.80(5) ? P2 Au1 Au2 . . 104.15(5) ? Br1 Au1 Au2 . . 84.07(2) ? P1 Au2 Br2 . . 175.60(5) ? P1 Au2 Au1 . . 105.40(5) ? Br2 Au2 Au1 . . 79.00(2) ? C1 P1 C8 . . 104.0(3) ? C1 P1 C14 . . 104.2(3) ? C8 P1 C14 . . 107.4(3) ? C1 P1 Au2 . . 113.9(2) ? C8 P1 Au2 . . 116.4(2) ? C14 P1 Au2 . . 110.0(2) ? C27 P2 C20 . . 105.6(3) ? C27 P2 C33 . . 104.4(3) ? C20 P2 C33 . . 107.6(3) ? C27 P2 Au1 . . 112.4(2) ? C20 P2 Au1 . . 109.8(2) ? C33 P2 Au1 . . 116.5(2) ? C3 O2 H2 . . 109.5 ? C24 O3 H3 . . 109.5 ? C13 C8 C9 . . 118.8(7) ? C13 C8 P1 . . 122.7(6) ? C9 C8 P1 . . 118.3(6) ? C12 C13 C8 . . 120.4(8) ? C12 C13 H13 . . 119.8 ? C8 C13 H13 . . 119.8 ? C10 C9 C8 . . 120.5(8) ? C10 C9 H9 . . 119.7 ? C8 C9 H9 . . 119.7 ? C19 C14 C15 . . 120.3(7) ? C19 C14 P1 . . 118.7(5) ? C15 C14 P1 . . 120.9(5) ? C14 C19 C18 . . 120.0(7) ? C14 C19 H19 . . 120.0 ? C18 C19 H19 . . 120.0 ? C17 C18 C19 . . 120.1(7) ? C17 C18 H18 . . 120.0 ? C19 C18 H18 . . 120.0 ? C18 C17 C16 . . 119.6(7) ? C18 C17 H17 . . 120.2 ? C16 C17 H17 . . 120.2 ? C17 C16 C15 . . 120.9(8) ? C17 C16 H16 . . 119.5 ? C15 C16 H16 . . 119.5 ? C16 C15 C14 . . 119.1(7) ? C16 C15 H15 . . 120.5 ? C14 C15 H15 . . 120.5 ? C4 C1 C7 . . 119.9(6) ? C4 C1 P1 . . 121.3(5) ? C7 C1 P1 . . 118.7(5) ? C1 C4 C5 . . 119.3(7) ? C1 C4 H4 . . 120.3 ? C5 C4 H4 . . 120.3 ? C2 C5 C4 . . 120.7(7) ? C2 C5 H5 . . 119.7 ? C4 C5 H5 . . 119.7 ? C5 C2 C6 . . 120.0(6) ? C5 C2 C3 . . 119.8(6) ? C6 C2 C3 . . 120.2(6) ? C7 C6 C2 . . 119.8(7) ? C7 C6 H6 . . 120.1 ? C2 C6 H6 . . 120.1 ? C6 C7 C1 . . 120.2(7) ? C6 C7 H7 . . 119.9 ? C1 C7 H7 . . 119.9 ? O1 C3 O2 . . 124.8(7) ? O1 C3 C2 . . 119.2(6) ? O2 C3 C2 . . 116.0(7) ? C38 C33 C34 . . 119.6(7) ? C38 C33 P2 . . 124.3(6) ? C34 C33 P2 . . 116.1(6) ? C35 C34 C33 . . 119.6(8) ? C35 C34 H34 . . 120.2 ? C33 C34 H34 . . 120.2 ? C36 C35 C34 . . 120.9(8) ? C36 C35 H35 . . 119.6 ? C34 C35 H35 . . 119.6 ? C36 C37 C38 . . 120.4(9) ? C36 C37 H37 . . 119.8 ? C38 C37 H37 . . 119.8 ? C33 C38 C37 . . 120.3(8) ? C33 C38 H38 . . 119.9 ? C37 C38 H38 . . 119.9 ? C28 C27 C32 . . 119.5(6) ? C28 C27 P2 . . 120.1(5) ? C32 C27 P2 . . 120.4(5) ? C31 C32 C27 . . 119.4(7) ? C31 C32 H32 . . 120.3 ? C27 C32 H32 . . 120.3 ? C30 C31 C32 . . 121.4(8) ? C30 C31 H31 . . 119.3 ? C32 C31 H31 . . 119.3 ? C31 C30 C29 . . 119.0(7) ? C31 C30 H30 . . 120.5 ? C29 C30 H30 . . 120.5 ? C28 C29 C30 . . 120.4(7) ? C28 C29 H29 . . 119.8 ? C30 C29 H29 . . 119.8 ? C27 C28 C29 . . 120.3(7) ? C27 C28 H28 . . 119.8 ? C29 C28 H28 . . 119.8 ? C26 C20 C21 . . 118.5(6) ? C26 C20 P2 . . 118.2(5) ? C21 C20 P2 . . 123.1(5) ? C20 C26 C25 . . 121.3(6) ? C20 C26 H26 . . 119.3 ? C25 C26 H26 . . 119.3 ? C26 C25 C23 . . 119.3(6) ? C26 C25 H25 . . 120.3 ? C23 C25 H25 . . 120.3 ? C22 C23 C25 . . 120.1(6) ? C22 C23 C24 . . 121.6(6) ? C25 C23 C24 . . 118.3(6) ? O4 C24 O3 . . 123.5(7) ? O4 C24 C23 . . 120.3(6) ? O3 C24 C23 . . 116.2(6) ? C21 C22 C23 . . 120.3(7) ? C21 C22 H22 . . 119.9 ? C23 C22 H22 . . 119.9 ? C22 C21 C20 . . 120.5(6) ? C22 C21 H21 . . 119.7 ? C20 C21 H21 . . 119.7 ? C11 C12 C13 . . 120.4(8) ? C11 C12 H12 . . 119.8 ? C13 C12 H12 . . 119.8 ? C11 C10 C9 . . 119.5(8) ? C11 C10 H10 . . 120.2 ? C9 C10 H10 . . 120.2 ? C12 C11 C10 . . 120.3(8) ? C12 C11 H11 . . 119.9 ? C10 C11 H11 . . 119.9 ? C35 C36 C37 . . 119.2(8) ? C35 C36 H36 . . 120.4 ? C37 C36 H36 . . 120.4 ? Cl1 C100 Cl3 . . 111.8(6) ? Cl1 C100 Cl2 . . 109.4(5) ? Cl3 C100 Cl2 . . 107.7(6) ? Cl1 C100 H100 . . 109.3 ? Cl3 C100 H100 . . 109.3 ? Cl2 C100 H100 . . 109.3 ? Cl4 C101 Cl6 . . 114.7(10) ? Cl4 C101 Cl5 . . 112.0(8) ? Cl6 C101 Cl5 . . 113.1(7) ? Cl4 C101 H101 . . 105.4 ? Cl6 C101 H101 . . 105.4 ? Cl5 C101 H101 . . 105.4 ? #===END data_compound_5 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C53 H58 Au2 Cl4 N2 O6 P2' _chemical_formula_iupac ? _chemical_formula_weight 1416.69 _chemical_absolute_configuration ad _chemical_melting_point ? _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P 1' _space_group_name_Hall 'P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' _cell_length_a 9.0890 _cell_length_b 9.7690 _cell_length_c 17.2420 _cell_angle_alpha 73.95 _cell_angle_beta 87.38 _cell_angle_gamma 72.36 _cell_volume 1400.9 _cell_formula_units_Z 1 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 298.(2) _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.090 _exptl_crystal_density_diffrn 1.679 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 694 _exptl_absorpt_coefficient_mu 5.526 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; ; _exptl_absorpt_correction_T_min 0.36 _exptl_absorpt_correction_T_max 0.64 _exptl_special_details ; ; _diffrn_ambient_temperature 298.(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'Bruker SMART APEX System' _diffrn_measurement_method 'omega-scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 16211 _diffrn_reflns_av_R_equivalents 0.0233 _diffrn_reflns_av_sigmaI/netI 0.0792 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 27.33 _diffrn_reflns_theta_full 27.33 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _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. ; _reflns_number_total 12253 _reflns_number_gt 10480 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0517 _refine_ls_R_factor_gt 0.0419 _refine_ls_wR_factor_gt 0.0877 _refine_ls_wR_factor_ref 0.0921 _refine_ls_goodness_of_fit_ref 0.992 _refine_ls_restrained_S_all 0.992 _refine_ls_number_reflns 12253 _refine_ls_number_parameters 626 _refine_ls_number_restraints 7 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0047P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.769 _refine_diff_density_min -0.582 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.009(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'APEX2 Version 2013.4 (Bruker)' _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows version 2.02 (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 and publCIF (Westrip, 2010)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au Au1 0.42772(3) 0.49073(3) 0.096788(17) 0.05730(12) Uani d . 1.0 . . Au Au2 0.58154(2) 0.50920(2) 0.910383(16) 0.04551(9) Uani d . 1.0 . . Cl Cl1 0.3356(4) 0.3277(3) 0.05724(15) 0.0832(8) Uani d . 1.0 . . Cl Cl2 0.7769(3) 0.3040(3) 0.97602(17) 0.0781(7) Uani d . 1.0 . . P P2 0.4145(2) 0.7088(2) 0.82817(10) 0.0362(4) Uani d . 1.0 . . P P1 0.5064(2) 0.6427(2) 0.14918(12) 0.0498(5) Uani d . 1.0 . . O O1 0.7399(9) 0.1757(6) 0.5197(4) 0.0667(16) Uani d . 1.0 . . O O2 0.6750(8) 0.3000(7) 0.6718(4) 0.0669(16) Uani d . 1.0 . . O O4 0.8167(7) 0.6651(6) 0.4942(3) 0.0581(14) Uani d . 1.0 . . O O3 0.8766(8) 0.1121(8) 0.7357(4) 0.083(2) Uani d . 1.0 . . C C46 0.9263(14) 0.8989(12) 0.4210(6) 0.084(4) Uani d . 1.0 B . H H46 0.9368 0.8099 0.4028 0.101 Uiso calc R 1.0 . . N N1 0.8432(7) 0.3500(6) 0.5338(3) 0.0415(13) Uani d . 1.0 . . H H1 0.8498 0.4392 0.5154 0.05 Uiso calc R 1.0 . . C C34 0.1747(9) 0.5850(10) 0.8611(5) 0.055(2) Uani d . 1.0 . . H H34 0.2274 0.5319 0.9105 0.066 Uiso calc R 1.0 . . C C10 0.1339(17) 1.0772(15) 0.1437(13) 0.112(5) Uani d . 1.0 . . H H10 0.0571 1.1661 0.1424 0.135 Uiso calc R 1.0 . . C C8 0.2548(12) 0.8812(13) 0.0842(6) 0.074(3) Uani d . 1.0 . . H H8 0.261 0.8387 0.0416 0.089 Uiso calc R 1.0 . . C C35 0.0333(10) 0.5671(11) 0.8432(6) 0.063(2) Uani d . 1.0 . . H H35 -0.0081 0.5015 0.8806 0.076 Uiso calc R 1.0 . . C C18 0.6953(10) 0.5787(9) 0.2868(5) 0.057(2) Uani d . 1.0 . . H H18 0.7402 0.6483 0.2555 0.068 Uiso calc R 1.0 . . C C9 0.1413(13) 1.0174(15) 0.0840(9) 0.093(4) Uani d . 1.0 . . H H9 0.0705 1.0655 0.0405 0.112 Uiso calc R 1.0 . . C C38 0.1563(9) 0.7583(9) 0.7300(5) 0.0540(19) Uani d . 1.0 . . H H38 0.1994 0.8186 0.6901 0.065 Uiso calc R 1.0 . . C C31 0.4463(13) 1.0447(11) 0.9149(5) 0.069(2) Uani d . 1.0 . . H H31 0.5216 1.0661 0.94 0.083 Uiso calc R 1.0 . . C C4 0.9192(15) 0.768(2) 0.0247(8) 0.108(5) Uani d . 1.0 . . H H4 1.0035 0.7925 -0.0012 0.129 Uiso calc R 1.0 . . C C14 0.5078(12) 0.4522(12) 0.3026(5) 0.074(3) Uani d . 1.0 . . H H14 0.4227 0.4358 0.2831 0.089 Uiso calc R 1.0 . . C C28 0.2207(10) 0.9813(10) 0.8417(5) 0.065(2) Uani d . 1.0 . . H H28 0.1436 0.96 0.8179 0.077 Uiso calc R 1.0 . . C C37 0.0153(11) 0.7441(13) 0.7152(6) 0.073(3) Uani d . 1.0 . . H H37 -0.0406 0.8013 0.6672 0.088 Uiso calc R 1.0 . . C C29 0.1881(16) 1.1192(12) 0.8612(6) 0.094(4) Uani d . 1.0 . . H H29 0.0906 1.189 0.8497 0.113 Uiso calc R 1.0 . . C C23 1.0319(9) 0.3285(10) 0.6362(5) 0.060(2) Uani d . 1.0 . . H H23A 0.9708 0.4264 0.6404 0.071 Uiso calc R 1.0 . . H H23B 1.0754 0.2694 0.6896 0.071 Uiso calc R 1.0 . . C C13 0.5735(10) 0.5521(9) 0.2543(4) 0.0493(18) Uani d . 1.0 . . C C20 0.9239(9) 0.2543(9) 0.6091(4) 0.0500(18) Uani d . 1.0 . . H H20 0.9849 0.1577 0.6014 0.06 Uiso calc R 1.0 . . C C15 0.5664(12) 0.3752(11) 0.3802(5) 0.069(3) Uani d . 1.0 . . H H15 0.5215 0.3056 0.4115 0.083 Uiso calc R 1.0 . . C C36 -0.0430(11) 0.6465(12) 0.7705(6) 0.069(3) Uani d . 1.0 . . H H36 -0.136 0.6338 0.7587 0.082 Uiso calc R 1.0 . . C C2 0.7859(11) 0.5867(12) 0.0763(6) 0.069(2) Uani d . 1.0 . . H H2 0.7779 0.4908 0.0862 0.082 Uiso calc R 1.0 . . C C33 0.2347(7) 0.6838(8) 0.8036(4) 0.0390(15) Uani d . 1.0 . . C C11 0.237(2) 1.0112(16) 0.2074(9) 0.109(5) Uani d . 1.0 . . H H11 0.2314 1.0549 0.2494 0.131 Uiso calc R 1.0 . . C C1 0.6685(9) 0.6993(10) 0.0985(4) 0.053(2) Uani d . 1.0 . . C C43 0.6247(8) 0.6498(7) 0.6218(4) 0.0388(15) Uani d . 1.0 . . H H43 0.6485 0.5745 0.5958 0.047 Uiso calc R 1.0 . . C C45 0.7714(8) 0.7747(7) 0.5193(4) 0.0373(14) Uani d . 1.0 . . C C17 0.7515(10) 0.5022(9) 0.3661(5) 0.0505(19) Uani d . 1.0 . . H H17 0.8323 0.5222 0.3875 0.061 Uiso calc R 1.0 . . N N2 0.8131(8) 0.8987(7) 0.4839(4) 0.0501(15) Uani d . 1.0 . . H H2A 0.7724 0.9787 0.4988 0.06 Uiso calc R 1.0 . . C C39 0.5033(7) 0.7477(7) 0.7317(4) 0.0360(14) Uani d . 1.0 . . C C19 0.7582(9) 0.3006(7) 0.4927(4) 0.0424(16) Uani d . 1.0 . . C C27 0.3618(9) 0.8817(8) 0.8572(4) 0.0453(17) Uani d . 1.0 . . C C32 0.4782(11) 0.9117(10) 0.8955(5) 0.058(2) Uani d . 1.0 . . H H32 0.5757 0.8419 0.9075 0.069 Uiso calc R 1.0 . . C C6 0.6804(11) 0.8381(12) 0.0866(6) 0.066(3) Uani d . 1.0 . . H H6 0.6055 0.9098 0.1048 0.079 Uiso calc R 1.0 . . C C41 0.6275(8) 0.8900(7) 0.6270(4) 0.0411(16) Uani d . 1.0 . . H H41 0.6523 0.9779 0.6041 0.049 Uiso calc R 1.0 . . C C22 0.7826(15) 0.0769(16) 0.8044(7) 0.100(4) Uani d . 1.0 . . H H22A 0.7976 0.1246 0.8439 0.149 Uiso calc R 1.0 . . H H22B 0.8125 -0.0293 0.8279 0.149 Uiso calc R 1.0 . . H H22C 0.6757 0.1123 0.7868 0.149 Uiso calc R 1.0 . . C C7 0.3566(10) 0.8143(11) 0.1513(5) 0.061(2) Uani d . 1.0 . . C C21 0.8071(10) 0.2302(8) 0.6743(4) 0.0438(17) Uani d . 1.0 . . C C42 0.5431(8) 0.6357(8) 0.6916(5) 0.0435(16) Uani d . 1.0 . . H H42 0.5139 0.5498 0.7125 0.052 Uiso calc R 1.0 . . C C16 0.6885(9) 0.3985(7) 0.4121(4) 0.0419(16) Uani d . 1.0 . . C C3 0.9123(13) 0.6210(17) 0.0400(7) 0.089(3) Uani d . 1.0 . . H H3 0.9924 0.5481 0.0256 0.106 Uiso calc R 1.0 . . C C40 0.5473(8) 0.8757(8) 0.6975(4) 0.0418(16) Uani d . 1.0 . . H H40 0.5223 0.9525 0.7224 0.05 Uiso calc R 1.0 . . C C44 0.6711(7) 0.7763(7) 0.5903(4) 0.0344(14) Uani d . 1.0 . . C C12 0.3457(14) 0.8826(13) 0.2094(7) 0.080(3) Uani d . 1.0 . . H H12 0.4168 0.8391 0.253 0.096 Uiso calc R 1.0 . . C C5 0.8078(15) 0.8719(15) 0.0465(7) 0.091(3) Uani d . 1.0 . . H H5 0.8143 0.9687 0.0351 0.11 Uiso calc R 1.0 . . C C30 0.2990(16) 1.1470(11) 0.8962(7) 0.084(4) Uani d . 1.0 . . H H30 0.2777 1.2377 0.9086 0.101 Uiso calc R 1.0 . . C C47 1.0886(19) 0.875(2) 0.4622(8) 0.126(6) Uani d . 1.0 B . C C49 0.8868(16) 1.0270(14) 0.3486(7) 0.098(4) Uani d D 1.0 . . H H49A 0.8259 1.1114 0.3671 0.117 Uiso calc R 1.0 A 3 H H49B 0.9836 1.0467 0.332 0.117 Uiso calc R 1.0 A 3 O O5 1.2034(12) 0.8352(17) 0.4205(7) 0.152(5) Uani d D 1.0 . . O O6 1.1028(14) 0.9176(16) 0.5211(8) 0.160(5) Uani d . 1.0 . . C C50A 0.807(3) 1.038(2) 0.2742(13) 0.076(6) Uiso d PD 0.49(2) B 3 H H50A 0.8992 1.0076 0.2436 0.092 Uiso calc PR 0.49(2) B 3 C C51A 0.742(3) 1.178(3) 0.2227(14) 0.086(7) Uiso d PD 0.49(2) B 3 H H51A 0.6545 1.1778 0.1935 0.129 Uiso calc PR 0.49(2) B 3 H H51B 0.8169 1.2042 0.1852 0.129 Uiso calc PR 0.49(2) B 3 H H51C 0.709 1.2493 0.2534 0.129 Uiso calc PR 0.49(2) B 3 C C52A 0.758(4) 0.917(4) 0.281(2) 0.148(14) Uiso d PD 0.49(2) B 3 H H52A 0.7353 0.8783 0.3363 0.222 Uiso calc PR 0.49(2) B 3 H H52B 0.8381 0.8411 0.2649 0.222 Uiso calc PR 0.49(2) B 3 H H52C 0.6672 0.9454 0.2472 0.222 Uiso calc PR 0.49(2) B 3 C C50B 0.750(2) 1.031(3) 0.3086(14) 0.085(7) Uiso d PD 0.51(2) B 4 H H50B 0.6924 1.1289 0.316 0.102 Uiso calc PR 0.51(2) B 4 C C51B 0.722(6) 1.083(5) 0.223(2) 0.187(18) Uiso d PD 0.51(2) B 4 H H51D 0.7678 1.0026 0.1991 0.28 Uiso calc PR 0.51(2) B 4 H H51E 0.7669 1.1625 0.2008 0.28 Uiso calc PR 0.51(2) B 4 H H51F 0.6127 1.12 0.2103 0.28 Uiso calc PR 0.51(2) B 4 C C52B 0.630(2) 0.972(2) 0.3365(14) 0.080(7) Uiso d PD 0.51(2) B 4 H H52D 0.6702 0.865 0.355 0.12 Uiso calc PR 0.51(2) B 4 H H52E 0.5543 0.9997 0.2934 0.12 Uiso calc PR 0.51(2) B 4 H H52F 0.5832 1.0102 0.3803 0.12 Uiso calc PR 0.51(2) B 4 C C100 0.095(2) 0.416(2) 0.2449(9) 0.126(5) Uani d . 1.0 . . H H10A -0.007 0.4128 0.2333 0.152 Uiso calc R 1.0 . . H H10B 0.1621 0.3867 0.2031 0.152 Uiso calc R 1.0 . . Cl Cl10 0.1626(7) 0.2953(6) 0.3340(4) 0.1693(19) Uani d . 1.0 . . Cl Cl11 0.0850(5) 0.6016(7) 0.2437(4) 0.186(2) Uani d . 1.0 . . C C25 1.260(2) 0.415(3) 0.6200(17) 0.224(13) Uani d . 1.0 . . H H25A 1.3143 0.342 0.6675 0.335 Uiso calc R 1.0 . . H H25B 1.1932 0.5 0.6348 0.335 Uiso calc R 1.0 . . H H25C 1.3336 0.4459 0.5828 0.335 Uiso calc R 1.0 . . C C48A 1.356(3) 0.831(3) 0.4490(16) 0.120(10) Uiso d PD 0.63(3) C 1 H H48A 1.4329 0.7978 0.4127 0.18 Uiso calc PR 0.63(3) C 1 H H48B 1.3806 0.763 0.5021 0.18 Uiso calc PR 0.63(3) C 1 H H48C 1.3529 0.9291 0.4507 0.18 Uiso calc PR 0.63(3) C 1 C C48B 1.323(5) 0.693(4) 0.460(3) 0.15(2) Uiso d PD 0.37(3) C 2 H H48D 1.4025 0.6709 0.4224 0.218 Uiso calc PR 0.37(3) C 2 H H48E 1.2764 0.6136 0.4748 0.218 Uiso calc PR 0.37(3) C 2 H H48F 1.3666 0.7021 0.5068 0.218 Uiso calc PR 0.37(3) C 2 C C24 1.1647(12) 0.3468(14) 0.5801(10) 0.102(4) Uani d . 1.0 . . H H24 1.1221 0.416 0.5276 0.122 Uiso calc R 1.0 . . C C26 1.2638(19) 0.213(2) 0.5685(13) 0.161(8) Uani d . 1.0 . . H H26A 1.3624 0.2258 0.5525 0.241 Uiso calc R 1.0 . . H H26B 1.2198 0.1871 0.527 0.241 Uiso calc R 1.0 . . H H26C 1.2769 0.1344 0.6179 0.241 Uiso calc R 1.0 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au1 0.0699(2) 0.0686(2) 0.0400(2) -0.0366(2) -0.01031(18) -0.00625(18) Au2 0.04320(16) 0.04102(16) 0.0416(2) -0.00428(12) -0.00985(13) -0.00192(13) Cl1 0.120(2) 0.0846(17) 0.0627(14) -0.0644(16) -0.0211(14) -0.0073(12) Cl2 0.0726(15) 0.0570(13) 0.0780(16) 0.0125(11) -0.0266(13) -0.0067(12) P2 0.0357(9) 0.0370(9) 0.0289(9) -0.0051(7) -0.0049(7) -0.0035(7) P1 0.0570(12) 0.0646(13) 0.0334(10) -0.0314(10) -0.0048(9) -0.0073(9) O1 0.113(5) 0.045(3) 0.051(3) -0.044(3) 0.003(3) -0.004(3) O2 0.069(4) 0.060(4) 0.060(4) -0.017(3) 0.006(3) -0.001(3) O4 0.090(4) 0.045(3) 0.052(3) -0.035(3) 0.028(3) -0.021(3) O3 0.074(4) 0.094(5) 0.049(4) -0.020(4) -0.008(3) 0.027(3) C46 0.148(10) 0.095(7) 0.055(5) -0.099(8) 0.039(6) -0.030(5) N1 0.060(4) 0.030(3) 0.032(3) -0.013(3) -0.007(3) -0.004(2) C34 0.056(5) 0.067(5) 0.041(4) -0.024(4) 0.004(4) -0.008(4) C10 0.098(10) 0.070(8) 0.154(15) -0.021(7) 0.056(11) -0.020(9) C8 0.067(6) 0.090(7) 0.062(6) -0.030(6) -0.006(5) -0.009(5) C35 0.051(5) 0.074(6) 0.065(6) -0.030(4) 0.007(4) -0.009(5) C18 0.080(6) 0.058(5) 0.041(4) -0.044(4) -0.013(4) 0.001(4) C9 0.067(7) 0.089(9) 0.108(10) -0.026(6) 0.000(7) 0.001(8) C38 0.045(4) 0.068(5) 0.043(4) -0.017(4) 0.002(3) -0.005(4) C31 0.097(7) 0.072(6) 0.051(5) -0.035(6) -0.003(5) -0.023(5) C4 0.073(8) 0.186(15) 0.079(8) -0.067(10) 0.018(6) -0.033(9) C14 0.088(7) 0.113(8) 0.037(4) -0.072(6) -0.005(4) 0.000(5) C28 0.066(5) 0.060(5) 0.058(5) 0.007(4) -0.018(4) -0.026(4) C37 0.060(5) 0.105(8) 0.054(5) -0.029(5) -0.011(4) -0.012(5) C29 0.127(9) 0.070(6) 0.055(6) 0.024(6) -0.029(6) -0.025(5) C23 0.046(4) 0.063(5) 0.052(5) -0.007(4) -0.010(4) 0.003(4) C13 0.063(5) 0.057(5) 0.034(4) -0.028(4) -0.005(3) -0.011(3) C20 0.061(5) 0.047(4) 0.034(4) -0.021(4) -0.013(3) 0.008(3) C15 0.103(7) 0.085(6) 0.038(4) -0.070(6) 0.000(5) 0.002(4) C36 0.055(5) 0.088(7) 0.070(7) -0.021(5) -0.008(5) -0.031(6) C2 0.080(6) 0.088(7) 0.050(5) -0.040(6) 0.016(5) -0.025(5) C33 0.035(3) 0.042(4) 0.037(4) -0.008(3) 0.004(3) -0.012(3) C11 0.154(13) 0.083(9) 0.075(9) -0.011(9) 0.032(9) -0.027(7) C1 0.055(5) 0.076(6) 0.032(4) -0.034(4) -0.007(3) -0.005(4) C43 0.047(4) 0.036(3) 0.041(4) -0.016(3) 0.009(3) -0.019(3) C45 0.045(4) 0.033(3) 0.035(4) -0.013(3) 0.002(3) -0.009(3) C17 0.066(5) 0.061(5) 0.037(4) -0.039(4) 0.000(4) -0.011(4) N2 0.066(4) 0.043(3) 0.046(4) -0.027(3) 0.021(3) -0.012(3) C39 0.036(3) 0.036(3) 0.032(3) -0.006(3) -0.006(3) -0.009(3) C19 0.063(4) 0.029(3) 0.041(4) -0.020(3) 0.013(3) -0.012(3) C27 0.062(5) 0.037(4) 0.031(4) -0.011(3) -0.002(3) -0.005(3) C32 0.076(6) 0.057(5) 0.041(4) -0.019(4) 0.002(4) -0.016(4) C6 0.064(6) 0.084(7) 0.059(6) -0.043(5) 0.002(5) -0.013(5) C41 0.057(4) 0.026(3) 0.038(4) -0.014(3) 0.003(3) -0.005(3) C22 0.102(9) 0.122(11) 0.058(7) -0.044(8) 0.011(6) 0.013(7) C7 0.063(5) 0.077(6) 0.049(5) -0.043(5) 0.005(4) -0.004(4) C21 0.056(5) 0.041(4) 0.031(4) -0.015(4) 0.003(3) -0.006(3) C42 0.038(4) 0.037(4) 0.056(5) -0.014(3) 0.011(3) -0.012(3) C16 0.059(4) 0.036(3) 0.035(4) -0.024(3) -0.004(3) -0.004(3) C3 0.076(7) 0.135(11) 0.068(7) -0.039(7) 0.012(6) -0.042(7) C40 0.055(4) 0.036(4) 0.032(4) -0.009(3) -0.004(3) -0.009(3) C44 0.039(3) 0.036(3) 0.029(3) -0.012(3) -0.003(3) -0.007(3) C12 0.086(7) 0.077(7) 0.066(7) -0.012(6) -0.003(6) -0.017(5) C5 0.093(8) 0.105(9) 0.084(8) -0.061(7) 0.005(7) -0.007(7) C30 0.137(11) 0.050(5) 0.059(7) -0.005(6) -0.018(7) -0.026(5) C47 0.125(12) 0.207(17) 0.056(7) -0.098(12) 0.028(8) -0.005(9) C49 0.120(9) 0.104(9) 0.055(6) -0.042(8) 0.006(6) 0.009(6) O5 0.089(6) 0.239(14) 0.100(8) -0.035(8) -0.012(6) -0.016(8) O6 0.153(10) 0.216(13) 0.133(9) -0.050(9) -0.042(8) -0.083(9) C100 0.141(13) 0.166(16) 0.080(9) -0.056(12) 0.015(9) -0.038(10) Cl10 0.185(5) 0.139(4) 0.176(5) -0.054(3) 0.013(4) -0.028(3) Cl11 0.114(3) 0.164(5) 0.259(7) -0.053(3) 0.014(4) -0.014(4) C25 0.116(13) 0.31(3) 0.33(4) -0.149(19) 0.057(17) -0.15(3) C24 0.059(6) 0.088(8) 0.156(13) -0.025(6) -0.006(7) -0.025(8) C26 0.112(11) 0.150(15) 0.187(19) -0.015(11) 0.076(12) -0.031(14) _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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au1 P1 . 2.230(2) ? Au1 Cl1 . 2.272(2) ? Au2 P2 . 2.2339(17) ? Au2 Cl2 . 2.286(2) ? P2 C33 . 1.809(7) ? P2 C39 . 1.809(7) ? P2 C27 . 1.813(7) ? P1 C7 . 1.820(11) ? P1 C13 . 1.825(8) ? P1 C1 . 1.830(8) ? O1 C19 . 1.239(8) ? O2 C21 . 1.184(9) ? O4 C45 . 1.215(8) ? O3 C21 . 1.339(9) ? O3 C22 . 1.452(12) ? C46 N2 . 1.461(11) ? C46 C49 . 1.469(14) ? C46 C47 . 1.592(19) ? C46 H46 . 0.98 ? N1 C19 . 1.341(9) ? N1 C20 . 1.449(9) ? N1 H1 . 0.86 ? C34 C33 . 1.398(10) ? C34 C35 . 1.407(12) ? C34 H34 . 0.93 ? C10 C9 . 1.31(2) ? C10 C11 . 1.35(2) ? C10 H10 . 0.93 ? C8 C7 . 1.392(13) ? C8 C9 . 1.414(16) ? C8 H8 . 0.93 ? C35 C36 . 1.367(13) ? C35 H35 . 0.93 ? C18 C13 . 1.385(10) ? C18 C17 . 1.400(11) ? C18 H18 . 0.93 ? C9 H9 . 0.93 ? C38 C37 . 1.372(12) ? C38 C33 . 1.381(10) ? C38 H38 . 0.93 ? C31 C32 . 1.372(12) ? C31 C30 . 1.395(15) ? C31 H31 . 0.93 ? C4 C5 . 1.323(18) ? C4 C3 . 1.407(19) ? C4 H4 . 0.93 ? C14 C13 . 1.364(11) ? C14 C15 . 1.380(12) ? C14 H14 . 0.93 ? C28 C27 . 1.340(11) ? C28 C29 . 1.420(13) ? C28 H28 . 0.93 ? C37 C36 . 1.363(14) ? C37 H37 . 0.93 ? C29 C30 . 1.329(17) ? C29 H29 . 0.93 ? C23 C24 . 1.533(16) ? C23 C20 . 1.538(11) ? C23 H23A . 0.97 ? C23 H23B . 0.97 ? C20 C21 . 1.530(11) ? C20 H20 . 0.98 ? C15 C16 . 1.366(11) ? C15 H15 . 0.93 ? C36 H36 . 0.93 ? C2 C3 . 1.369(15) ? C2 C1 . 1.407(13) ? C2 H2 . 0.93 ? C11 C12 . 1.336(18) ? C11 H11 . 0.93 ? C1 C6 . 1.352(13) ? C43 C42 . 1.382(10) ? C43 C44 . 1.386(9) ? C43 H43 . 0.93 ? C45 N2 . 1.354(8) ? C45 C44 . 1.493(9) ? C17 C16 . 1.360(10) ? C17 H17 . 0.93 ? N2 H2A . 0.86 ? C39 C40 . 1.395(9) ? C39 C42 . 1.400(10) ? C19 C16 . 1.492(10) ? C27 C32 . 1.415(12) ? C32 H32 . 0.93 ? C6 C5 . 1.400(15) ? C6 H6 . 0.93 ? C41 C44 . 1.375(9) ? C41 C40 . 1.385(10) ? C41 H41 . 0.93 ? C22 H22A . 0.96 ? C22 H22B . 0.96 ? C22 H22C . 0.96 ? C7 C12 . 1.334(14) ? C42 H42 . 0.93 ? C3 H3 . 0.93 ? C40 H40 . 0.93 ? C12 H12 . 0.93 ? C5 H5 . 0.93 ? C30 H30 . 0.93 ? C47 O6 . 1.224(18) ? C47 O5 . 1.264(17) ? C49 C50B . 1.436(19) ? C49 C50A . 1.47(2) ? C49 H49A . 0.97 ? C49 H49B . 0.97 ? O5 C48A . 1.48(2) ? O5 C48B . 1.48(3) ? C50A C52A . 1.35(3) ? C50A C51A . 1.38(2) ? C50A H50A . 0.98 ? C51A H51A . 0.96 ? C51A H51B . 0.96 ? C51A H51C . 0.96 ? C52A H52A . 0.96 ? C52A H52B . 0.96 ? C52A H52C . 0.96 ? C50B C52B . 1.39(2) ? C50B C51B . 1.44(3) ? C50B H50B . 0.98 ? C51B H51D . 0.96 ? C51B H51E . 0.96 ? C51B H51F . 0.96 ? C52B H52D . 0.96 ? C52B H52E . 0.96 ? C52B H52F . 0.96 ? C100 Cl10 . 1.665(16) ? C100 Cl11 . 1.782(18) ? C100 H10A . 0.97 ? C100 H10B . 0.97 ? C25 C24 . 1.53(2) ? C25 H25A . 0.96 ? C25 H25B . 0.96 ? C25 H25C . 0.96 ? C48A H48A . 0.96 ? C48A H48B . 0.96 ? C48A H48C . 0.96 ? C48B H48D . 0.96 ? C48B H48E . 0.96 ? C48B H48F . 0.96 ? C24 C26 . 1.407(19) ? C24 H24 . 0.98 ? C26 H26A . 0.96 ? C26 H26B . 0.96 ? C26 H26C . 0.96 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P1 Au1 Cl1 . . 173.45(9) ? P2 Au2 Cl2 . . 170.44(9) ? C33 P2 C39 . . 103.8(3) ? C33 P2 C27 . . 106.0(3) ? C39 P2 C27 . . 105.7(3) ? C33 P2 Au2 . . 115.7(2) ? C39 P2 Au2 . . 107.2(2) ? C27 P2 Au2 . . 117.3(2) ? C7 P1 C13 . . 104.9(4) ? C7 P1 C1 . . 106.3(4) ? C13 P1 C1 . . 105.3(3) ? C7 P1 Au1 . . 114.4(3) ? C13 P1 Au1 . . 110.9(3) ? C1 P1 Au1 . . 114.3(3) ? C21 O3 C22 . . 116.2(8) ? N2 C46 C49 . . 116.6(11) ? N2 C46 C47 . . 107.6(8) ? C49 C46 C47 . . 112.4(9) ? N2 C46 H46 . . 106.5 ? C49 C46 H46 . . 106.5 ? C47 C46 H46 . . 106.5 ? C19 N1 C20 . . 120.4(6) ? C19 N1 H1 . . 119.8 ? C20 N1 H1 . . 119.8 ? C33 C34 C35 . . 118.9(8) ? C33 C34 H34 . . 120.5 ? C35 C34 H34 . . 120.5 ? C9 C10 C11 . . 120.7(13) ? C9 C10 H10 . . 119.6 ? C11 C10 H10 . . 119.6 ? C7 C8 C9 . . 116.5(11) ? C7 C8 H8 . . 121.8 ? C9 C8 H8 . . 121.8 ? C36 C35 C34 . . 119.8(8) ? C36 C35 H35 . . 120.1 ? C34 C35 H35 . . 120.1 ? C13 C18 C17 . . 120.7(7) ? C13 C18 H18 . . 119.6 ? C17 C18 H18 . . 119.6 ? C10 C9 C8 . . 121.5(13) ? C10 C9 H9 . . 119.3 ? C8 C9 H9 . . 119.3 ? C37 C38 C33 . . 120.6(8) ? C37 C38 H38 . . 119.7 ? C33 C38 H38 . . 119.7 ? C32 C31 C30 . . 118.9(9) ? C32 C31 H31 . . 120.6 ? C30 C31 H31 . . 120.6 ? C5 C4 C3 . . 121.2(11) ? C5 C4 H4 . . 119.4 ? C3 C4 H4 . . 119.4 ? C13 C14 C15 . . 120.6(8) ? C13 C14 H14 . . 119.7 ? C15 C14 H14 . . 119.7 ? C27 C28 C29 . . 120.5(9) ? C27 C28 H28 . . 119.7 ? C29 C28 H28 . . 119.7 ? C36 C37 C38 . . 120.2(9) ? C36 C37 H37 . . 119.9 ? C38 C37 H37 . . 119.9 ? C30 C29 C28 . . 119.0(10) ? C30 C29 H29 . . 120.5 ? C28 C29 H29 . . 120.5 ? C24 C23 C20 . . 114.9(9) ? C24 C23 H23A . . 108.5 ? C20 C23 H23A . . 108.5 ? C24 C23 H23B . . 108.5 ? C20 C23 H23B . . 108.5 ? H23A C23 H23B . . 107.5 ? C14 C13 C18 . . 118.0(7) ? C14 C13 P1 . . 120.7(6) ? C18 C13 P1 . . 121.3(6) ? N1 C20 C21 . . 109.8(6) ? N1 C20 C23 . . 109.5(6) ? C21 C20 C23 . . 109.1(6) ? N1 C20 H20 . . 109.5 ? C21 C20 H20 . . 109.5 ? C23 C20 H20 . . 109.5 ? C16 C15 C14 . . 121.7(7) ? C16 C15 H15 . . 119.1 ? C14 C15 H15 . . 119.1 ? C37 C36 C35 . . 120.9(8) ? C37 C36 H36 . . 119.6 ? C35 C36 H36 . . 119.6 ? C3 C2 C1 . . 118.8(10) ? C3 C2 H2 . . 120.6 ? C1 C2 H2 . . 120.6 ? C38 C33 C34 . . 119.4(7) ? C38 C33 P2 . . 122.1(6) ? C34 C33 P2 . . 118.6(6) ? C12 C11 C10 . . 119.4(14) ? C12 C11 H11 . . 120.3 ? C10 C11 H11 . . 120.3 ? C6 C1 C2 . . 121.3(8) ? C6 C1 P1 . . 122.7(7) ? C2 C1 P1 . . 115.9(7) ? C42 C43 C44 . . 120.0(6) ? C42 C43 H43 . . 120.0 ? C44 C43 H43 . . 120.0 ? O4 C45 N2 . . 120.4(6) ? O4 C45 C44 . . 121.5(6) ? N2 C45 C44 . . 118.1(6) ? C16 C17 C18 . . 120.2(7) ? C16 C17 H17 . . 119.9 ? C18 C17 H17 . . 119.9 ? C45 N2 C46 . . 121.1(6) ? C45 N2 H2A . . 119.5 ? C46 N2 H2A . . 119.5 ? C40 C39 C42 . . 117.2(6) ? C40 C39 P2 . . 124.8(5) ? C42 C39 P2 . . 117.7(5) ? O1 C19 N1 . . 121.3(7) ? O1 C19 C16 . . 120.3(6) ? N1 C19 C16 . . 118.3(5) ? C28 C27 C32 . . 119.9(7) ? C28 C27 P2 . . 122.7(6) ? C32 C27 P2 . . 117.4(6) ? C31 C32 C27 . . 119.6(9) ? C31 C32 H32 . . 120.2 ? C27 C32 H32 . . 120.2 ? C1 C6 C5 . . 118.7(11) ? C1 C6 H6 . . 120.6 ? C5 C6 H6 . . 120.6 ? C44 C41 C40 . . 120.9(6) ? C44 C41 H41 . . 119.5 ? C40 C41 H41 . . 119.5 ? O3 C22 H22A . . 109.5 ? O3 C22 H22B . . 109.5 ? H22A C22 H22B . . 109.5 ? O3 C22 H22C . . 109.5 ? H22A C22 H22C . . 109.5 ? H22B C22 H22C . . 109.5 ? C12 C7 C8 . . 119.3(10) ? C12 C7 P1 . . 124.5(8) ? C8 C7 P1 . . 116.1(8) ? O2 C21 O3 . . 124.0(7) ? O2 C21 C20 . . 126.8(7) ? O3 C21 C20 . . 109.1(7) ? C43 C42 C39 . . 121.6(6) ? C43 C42 H42 . . 119.2 ? C39 C42 H42 . . 119.2 ? C17 C16 C15 . . 118.6(7) ? C17 C16 C19 . . 121.7(6) ? C15 C16 C19 . . 119.4(6) ? C2 C3 C4 . . 119.1(12) ? C2 C3 H3 . . 120.5 ? C4 C3 H3 . . 120.5 ? C41 C40 C39 . . 120.9(6) ? C41 C40 H40 . . 119.5 ? C39 C40 H40 . . 119.5 ? C41 C44 C43 . . 119.2(6) ? C41 C44 C45 . . 124.8(6) ? C43 C44 C45 . . 116.0(6) ? C7 C12 C11 . . 122.6(12) ? C7 C12 H12 . . 118.7 ? C11 C12 H12 . . 118.7 ? C4 C5 C6 . . 120.8(12) ? C4 C5 H5 . . 119.6 ? C6 C5 H5 . . 119.6 ? C29 C30 C31 . . 122.1(9) ? C29 C30 H30 . . 118.9 ? C31 C30 H30 . . 118.9 ? O6 C47 O5 . . 120.7(15) ? O6 C47 C46 . . 123.7(15) ? O5 C47 C46 . . 114.2(13) ? C50B C49 C50A . . 30.9(11) ? C50B C49 C46 . . 109.7(13) ? C50A C49 C46 . . 126.7(12) ? C50B C49 H49A . . 88.7 ? C50A C49 H49A . . 105.6 ? C46 C49 H49A . . 105.6 ? C50B C49 H49B . . 136.1 ? C50A C49 H49B . . 105.6 ? C46 C49 H49B . . 105.6 ? H49A C49 H49B . . 106.1 ? C47 O5 C48A . . 117.6(16) ? C47 O5 C48B . . 116.(2) ? C48A O5 C48B . . 57.8(19) ? C52A C50A C51A . . 125.(2) ? C52A C50A C49 . . 112.(2) ? C51A C50A C49 . . 117.8(18) ? C52A C50A H50A . . 97.5 ? C51A C50A H50A . . 97.5 ? C49 C50A H50A . . 97.5 ? C52B C50B C49 . . 132.(2) ? C52B C50B C51B . . 104.(3) ? C49 C50B C51B . . 124.(3) ? C52B C50B H50B . . 92.5 ? C49 C50B H50B . . 92.5 ? C51B C50B H50B . . 92.5 ? C50B C51B H51D . . 109.5 ? C50B C51B H51E . . 109.5 ? H51D C51B H51E . . 109.5 ? C50B C51B H51F . . 109.5 ? H51D C51B H51F . . 109.5 ? H51E C51B H51F . . 109.5 ? Cl10 C100 Cl11 . . 111.5(10) ? Cl10 C100 H10A . . 109.3 ? Cl11 C100 H10A . . 109.3 ? Cl10 C100 H10B . . 109.3 ? Cl11 C100 H10B . . 109.3 ? H10A C100 H10B . . 108.0 ? C24 C25 H25A . . 109.5 ? C24 C25 H25B . . 109.5 ? H25A C25 H25B . . 109.5 ? C24 C25 H25C . . 109.5 ? H25A C25 H25C . . 109.5 ? H25B C25 H25C . . 109.5 ? O5 C48A H48A . . 109.5 ? O5 C48A H48B . . 109.5 ? H48A C48A H48B . . 109.5 ? O5 C48A H48C . . 109.5 ? H48A C48A H48C . . 109.5 ? H48B C48A H48C . . 109.5 ? O5 C48B H48D . . 109.5 ? O5 C48B H48E . . 109.5 ? H48D C48B H48E . . 109.5 ? O5 C48B H48F . . 109.5 ? H48D C48B H48F . . 109.5 ? H48E C48B H48F . . 109.5 ? C26 C24 C25 . . 107.7(15) ? C26 C24 C23 . . 114.9(11) ? C25 C24 C23 . . 106.1(13) ? C26 C24 H24 . . 109.3 ? C25 C24 H24 . . 109.3 ? C23 C24 H24 . . 109.3 ? C24 C26 H26A . . 109.5 ? C24 C26 H26B . . 109.5 ? H26A C26 H26B . . 109.5 ? C24 C26 H26C . . 109.5 ? H26A C26 H26C . . 109.5 ? H26B C26 H26C . . 109.5 ? #===END