#------------------------------------------------------------------------------ #$Date: 2022-04-03 20:22:07 +0100 (Sun, 03 Apr 2022) $ #$Revision: 274240 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/93/4519384.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4519384 loop_ _publ_author_name 'Navarro, Miquel' 'Alf\'erez, Macarena G.' 'de Sousa, Morgane' 'Miranda-Pizarro, Juan' 'Campos, Jes\'us' _publ_section_title ; Dicoordinate Au(I)--Ethylene Complexes as Hydroamination Catalysts ; _journal_issue 7 _journal_name_full 'ACS Catalysis' _journal_page_first 4227 _journal_page_last 4241 _journal_paper_doi 10.1021/acscatal.1c05823 _journal_volume 12 _journal_year 2022 _chemical_formula_moiety 'C31 H49 Au P, F6 Sb' _chemical_formula_sum 'C31 H49 Au F6 P Sb' _chemical_formula_weight 885.39 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2021-12-15 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _cell_angle_alpha 86.489(3) _cell_angle_beta 89.678(3) _cell_angle_gamma 77.831(3) _cell_formula_units_Z 4 _cell_length_a 8.7636(7) _cell_length_b 13.6876(12) _cell_length_c 28.412(2) _cell_measurement_reflns_used 9751 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 26.754 _cell_measurement_theta_min 2.377 _cell_volume 3325.2(5) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1226 _diffrn_reflns_av_unetI/netI 0.0683 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 95123 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.000 _diffrn_reflns_theta_min 2.030 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.320 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.4371 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1722 before and 0.0934 after correction. The Ratio of minimum to maximum transmission is 0.5864. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.769 _exptl_crystal_description prysm _exptl_crystal_F_000 1736 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.11 _refine_diff_density_max 3.576 _refine_diff_density_min -2.644 _refine_diff_density_rms 0.215 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 745 _refine_ls_number_reflns 13023 _refine_ls_number_restraints 10 _refine_ls_restrained_S_all 1.094 _refine_ls_R_factor_all 0.0832 _refine_ls_R_factor_gt 0.0576 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+58.1331P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1175 _refine_ls_wR_factor_ref 0.1311 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10098 _reflns_number_total 13023 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cs1c05823_si_003.cif _cod_data_source_block jcm04221a_0m _cod_original_cell_volume 3325.1(5) _cod_database_code 4519384 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Rigid bond restraints C62, C63 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C30, C31 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 Au1, C30, C31 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints Au1 \\sim C30 \\sim C31: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 4.a Ternary CH refined with riding coordinates: C13(H13), C16(H16), C19(H19), C45(H45), C48(H48), C51(H51) 4.b Secondary CH2 refined with riding coordinates: C30(H30A,H30B), C31(H31A,H31B), C62(H62A,H62B), C63(H63A,H63B) 4.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C43(H43) 4.d Idealised Me refined as rotating group: C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B, H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A, H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B, H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A, H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C) ; _shelx_res_file ; TITL jcm04221a_0m in P-1 #2 jcm04221a_0m.res created by SHELXL-2018/3 at 14:36:46 on 15-Dec-2021 REM reset to P-1 #2 CELL 0.71073 8.7636 13.6876 28.4116 86.4893 89.6776 77.8313 ZERR 4 0.0007 0.0012 0.0022 0.0034 0.003 0.0031 LATT 1 SFAC C H Au F P Sb UNIT 124 196 4 24 4 4 DELU C62 C63 DELU C30 C31 SIMU Au1 C30 C31 DELU Au1 C30 C31 L.S. 10 PLAN 22 TEMP -173.15 CONF BOND $H MORE -1 fmap 2 acta OMIT -3 52 OMIT 1 -8 1 OMIT 1 4 1 OMIT 0 9 1 OMIT 0 -6 1 OMIT 1 -11 23 OMIT 5 11 0 OMIT 1 7 1 OMIT -2 11 1 REM REM REM WGHT 0.024700 58.133095 FVAR 0.05891 AU1 3 0.452526 0.399215 0.112837 11.00000 0.02361 0.03410 = 0.02953 0.00291 -0.00730 -0.00194 P1 5 0.622457 0.361600 0.175430 11.00000 0.01354 0.02113 = 0.02125 -0.00479 -0.00010 -0.00145 C1 1 0.733017 0.232034 0.175784 11.00000 0.02026 0.02353 = 0.01646 -0.00043 0.00072 -0.00370 C2 1 0.836180 0.199194 0.214147 11.00000 0.02149 0.02502 = 0.01714 -0.00376 0.00214 -0.00628 AFIX 43 H2 2 0.847612 0.244664 0.237179 11.00000 -1.20000 AFIX 0 C3 1 0.921095 0.101524 0.218709 11.00000 0.02180 0.02312 = 0.01939 -0.00083 -0.00348 -0.00714 AFIX 43 H3 2 0.990772 0.080418 0.244610 11.00000 -1.20000 AFIX 0 C4 1 0.904388 0.035591 0.185854 11.00000 0.02500 0.01450 = 0.02685 0.00186 -0.00165 -0.00138 AFIX 43 H4 2 0.961297 -0.031708 0.189226 11.00000 -1.20000 AFIX 0 C5 1 0.805932 0.066208 0.148107 11.00000 0.02602 0.02493 = 0.02789 -0.00270 0.00075 -0.00675 AFIX 43 H5 2 0.796496 0.019352 0.125542 11.00000 -1.20000 AFIX 0 C6 1 0.718078 0.164973 0.141614 11.00000 0.01095 0.01620 = 0.02244 -0.00009 0.00135 -0.00010 C7 1 0.617532 0.186198 0.097626 11.00000 0.01633 0.01782 = 0.02398 -0.00681 -0.00240 0.00113 C8 1 0.461944 0.170546 0.098701 11.00000 0.02359 0.01464 = 0.02106 -0.00086 0.00623 0.00506 C9 1 0.382251 0.178787 0.055527 11.00000 0.01140 0.01796 = 0.03364 -0.00057 -0.00572 -0.00146 AFIX 43 H9 2 0.277442 0.170242 0.055733 11.00000 -1.20000 AFIX 0 C10 1 0.448685 0.198817 0.012434 11.00000 0.01644 0.02433 = 0.02268 -0.00139 -0.00503 -0.00529 C11 1 0.601226 0.210650 0.012535 11.00000 0.01742 0.02823 = 0.02257 -0.00224 0.00041 0.00166 AFIX 43 H11 2 0.648825 0.223994 -0.016604 11.00000 -1.20000 AFIX 0 C12 1 0.687795 0.203580 0.054260 11.00000 0.02457 0.01927 = 0.02032 -0.00254 -0.00208 -0.00332 C13 1 0.387827 0.141429 0.142868 11.00000 0.03215 0.01568 = 0.02588 -0.00581 0.00203 -0.00098 AFIX 13 H13 2 0.456285 0.149053 0.169853 11.00000 -1.20000 AFIX 0 C14 1 0.373338 0.031497 0.143956 11.00000 0.04349 0.04095 = 0.03016 0.00072 0.00452 -0.00796 AFIX 137 H14A 2 0.304156 0.022559 0.118315 11.00000 -1.50000 H14B 2 0.329879 0.013077 0.174266 11.00000 -1.50000 H14C 2 0.476727 -0.011333 0.139982 11.00000 -1.50000 AFIX 0 C15 1 0.224838 0.207894 0.150365 11.00000 0.01582 0.04886 = 0.03183 0.00313 0.00448 -0.00807 AFIX 137 H15A 2 0.152606 0.196396 0.126115 11.00000 -1.50000 H15B 2 0.232183 0.278485 0.148122 11.00000 -1.50000 H15C 2 0.186314 0.190973 0.181617 11.00000 -1.50000 AFIX 0 C16 1 0.353894 0.198285 -0.032810 11.00000 0.02251 0.04532 = 0.02129 0.00270 -0.00809 -0.01219 AFIX 13 H16 2 0.243643 0.232418 -0.026672 11.00000 -1.20000 AFIX 0 C17 1 0.353323 0.090505 -0.043710 11.00000 0.05800 0.06010 = 0.03400 -0.00836 -0.02057 -0.00027 AFIX 137 H17A 2 0.284624 0.090531 -0.070811 11.00000 -1.50000 H17B 2 0.315395 0.056037 -0.016238 11.00000 -1.50000 H17C 2 0.459585 0.055771 -0.051079 11.00000 -1.50000 AFIX 0 C18 1 0.410388 0.253750 -0.074554 11.00000 0.09389 0.13278 = 0.04275 0.05930 -0.03770 -0.08672 AFIX 137 H18A 2 0.521013 0.225332 -0.079853 11.00000 -1.50000 H18B 2 0.397245 0.324668 -0.068333 11.00000 -1.50000 H18C 2 0.349654 0.247330 -0.102630 11.00000 -1.50000 AFIX 0 C19 1 0.858408 0.208549 0.049869 11.00000 0.01388 0.02578 = 0.01705 -0.00854 0.00011 -0.00481 AFIX 13 H19 2 0.897808 0.216701 0.082052 11.00000 -1.20000 AFIX 0 C20 1 0.891784 0.293635 0.017462 11.00000 0.02872 0.03870 = 0.02391 -0.00663 0.00116 -0.01424 AFIX 137 H20A 2 0.877326 0.279345 -0.015404 11.00000 -1.50000 H20B 2 0.999594 0.300430 0.022315 11.00000 -1.50000 H20C 2 0.820005 0.356126 0.024528 11.00000 -1.50000 AFIX 0 C21 1 0.950278 0.106475 0.033141 11.00000 0.01426 0.04341 = 0.03594 -0.01993 0.00295 -0.00110 AFIX 137 H21A 2 0.941565 0.052844 0.056835 11.00000 -1.50000 H21B 2 1.060417 0.109204 0.028978 11.00000 -1.50000 H21C 2 0.906620 0.093190 0.003091 11.00000 -1.50000 AFIX 0 C22 1 0.511013 0.379322 0.232605 11.00000 0.01923 0.02103 = 0.02015 -0.00287 0.00412 -0.00564 C23 1 0.463404 0.280188 0.247846 11.00000 0.03788 0.04141 = 0.03745 -0.00795 0.01470 -0.02156 AFIX 137 H23A 2 0.403906 0.260154 0.222356 11.00000 -1.50000 H23B 2 0.398730 0.289154 0.276146 11.00000 -1.50000 H23C 2 0.557252 0.228117 0.254744 11.00000 -1.50000 AFIX 0 C24 1 0.603477 0.407590 0.273553 11.00000 0.02061 0.02520 = 0.03114 -0.00750 0.00129 0.00224 AFIX 137 H24A 2 0.695153 0.353959 0.280687 11.00000 -1.50000 H24B 2 0.537000 0.416881 0.301466 11.00000 -1.50000 H24C 2 0.637293 0.469974 0.264641 11.00000 -1.50000 AFIX 0 C25 1 0.364925 0.460270 0.223655 11.00000 0.01500 0.04691 = 0.03862 -0.01772 0.00713 0.00860 AFIX 137 H25A 2 0.393684 0.520749 0.209310 11.00000 -1.50000 H25B 2 0.311823 0.475603 0.253594 11.00000 -1.50000 H25C 2 0.294918 0.436737 0.202281 11.00000 -1.50000 AFIX 0 C26 1 0.763420 0.447465 0.167257 11.00000 0.01629 0.01672 = 0.02914 -0.00091 0.00391 -0.00435 C27 1 0.824337 0.436167 0.116825 11.00000 0.03508 0.02071 = 0.02867 -0.00020 0.00698 -0.00917 AFIX 137 H27A 2 0.879658 0.366882 0.113449 11.00000 -1.50000 H27B 2 0.895966 0.481367 0.110197 11.00000 -1.50000 H27C 2 0.736364 0.453024 0.094560 11.00000 -1.50000 AFIX 0 C28 1 0.907066 0.422680 0.201020 11.00000 0.01902 0.02890 = 0.04112 -0.01335 0.00130 -0.00948 AFIX 137 H28A 2 0.871440 0.423548 0.233779 11.00000 -1.50000 H28B 2 0.971291 0.472733 0.195309 11.00000 -1.50000 H28C 2 0.969078 0.356126 0.195270 11.00000 -1.50000 AFIX 0 C29 1 0.676259 0.555090 0.172110 11.00000 0.03242 0.02315 = 0.03874 -0.00461 0.00598 0.00172 AFIX 137 H29A 2 0.582834 0.569217 0.151961 11.00000 -1.50000 H29B 2 0.744344 0.600961 0.162461 11.00000 -1.50000 H29C 2 0.645540 0.564310 0.205028 11.00000 -1.50000 AFIX 0 C30 1 0.356820 0.464557 0.043729 11.00000 0.04437 0.13167 = 0.04844 0.03096 -0.02440 0.00711 AFIX 23 H30A 2 0.357185 0.536329 0.036982 11.00000 -1.20000 H30B 2 0.390336 0.423616 0.016496 11.00000 -1.20000 AFIX 0 C31 1 0.238234 0.445539 0.066382 11.00000 0.04611 0.08153 = 0.05881 0.01800 -0.03566 -0.00756 AFIX 23 H31A 2 0.192479 0.390878 0.055124 11.00000 -1.20000 H31B 2 0.159206 0.504004 0.075685 11.00000 -1.20000 AFIX 0 AU2 3 0.440600 0.881625 0.387668 11.00000 0.01828 0.01659 = 0.01969 -0.00321 0.00272 0.00069 P2 5 0.603998 0.810007 0.330387 11.00000 0.01696 0.01479 = 0.01683 -0.00229 0.00125 -0.00037 C32 1 0.561757 0.749597 0.513118 11.00000 0.01721 0.01995 = 0.02414 -0.00417 0.00759 -0.00542 AFIX 43 H32 2 0.608059 0.777214 0.537870 11.00000 -1.20000 AFIX 0 C33 1 0.803906 0.626716 0.319212 11.00000 0.02060 0.01625 = 0.01913 -0.00342 0.00024 -0.00251 AFIX 43 H33 2 0.815260 0.655452 0.288437 11.00000 -1.20000 AFIX 0 C34 1 0.887326 0.530905 0.330937 11.00000 0.01361 0.02572 = 0.02955 -0.01253 0.00190 0.00915 AFIX 43 H34 2 0.958565 0.496433 0.309157 11.00000 -1.20000 AFIX 0 C35 1 0.866458 0.486320 0.374034 11.00000 0.02781 0.00510 = 0.03353 -0.00536 0.00042 0.00645 AFIX 43 H35 2 0.920652 0.419756 0.382208 11.00000 -1.20000 AFIX 0 C36 1 0.764997 0.539238 0.405953 11.00000 0.01212 0.03173 = 0.02636 -0.00137 -0.00111 -0.00604 AFIX 43 H36 2 0.750403 0.507254 0.435767 11.00000 -1.20000 AFIX 0 C37 1 0.683843 0.637519 0.395842 11.00000 0.01297 0.01977 = 0.01773 -0.00644 0.00089 -0.00299 C38 1 0.703200 0.683496 0.350683 11.00000 0.00907 0.02074 = 0.02145 -0.00638 -0.00068 -0.00294 C39 1 0.581625 0.682560 0.435804 11.00000 0.01426 0.00312 = 0.02267 0.00511 0.00007 0.00014 C40 1 0.649667 0.721627 0.473329 11.00000 0.01543 0.01550 = 0.01827 -0.00060 0.00279 0.00138 C42 1 0.408590 0.738396 0.517754 11.00000 0.01489 0.01452 = 0.02552 0.00340 0.00564 0.00276 C43 1 0.345122 0.696895 0.480967 11.00000 0.01570 0.03118 = 0.01965 0.00147 0.00382 -0.01046 AFIX 43 H43 2 0.241144 0.687284 0.483790 11.00000 -1.20000 AFIX 0 C44 1 0.427595 0.668851 0.440180 11.00000 0.02120 0.00890 = 0.02343 0.00048 0.00237 -0.00315 C45 1 0.822445 0.725667 0.473371 11.00000 0.01426 0.02098 = 0.02074 -0.00582 0.00145 -0.00137 AFIX 13 H45 2 0.863514 0.714668 0.440781 11.00000 -1.20000 AFIX 0 C46 1 0.911582 0.640230 0.506989 11.00000 0.01078 0.02307 = 0.03367 -0.00210 0.00797 -0.00411 AFIX 137 H46A 2 0.870026 0.648387 0.538934 11.00000 -1.50000 H46B 2 1.022694 0.642255 0.507147 11.00000 -1.50000 H46C 2 0.898690 0.575736 0.496257 11.00000 -1.50000 AFIX 0 C47 1 0.852592 0.824279 0.487831 11.00000 0.01864 0.02413 = 0.03187 -0.01063 0.00202 -0.00617 AFIX 137 H47A 2 0.775503 0.879392 0.472636 11.00000 -1.50000 H47B 2 0.957722 0.830543 0.478084 11.00000 -1.50000 H47C 2 0.844117 0.826904 0.522159 11.00000 -1.50000 AFIX 0 C48 1 0.312298 0.766767 0.561866 11.00000 0.02478 0.03520 = 0.01979 -0.00286 0.00754 -0.00093 AFIX 13 H48 2 0.217563 0.737241 0.559995 11.00000 -1.20000 AFIX 0 C49 1 0.255229 0.878652 0.563236 11.00000 0.08020 0.02462 = 0.04820 -0.01649 0.03534 -0.01245 AFIX 137 H49A 2 0.344378 0.910164 0.567474 11.00000 -1.50000 H49B 2 0.182911 0.893176 0.589562 11.00000 -1.50000 H49C 2 0.201369 0.905213 0.533561 11.00000 -1.50000 AFIX 0 C50 1 0.395659 0.724211 0.607172 11.00000 0.02307 0.08301 = 0.03453 -0.00793 0.00945 0.00542 AFIX 137 H50A 2 0.422235 0.650991 0.607127 11.00000 -1.50000 H50B 2 0.327573 0.744185 0.633932 11.00000 -1.50000 H50C 2 0.491402 0.749771 0.609930 11.00000 -1.50000 AFIX 0 C51 1 0.352454 0.615506 0.403650 11.00000 0.01675 0.01377 = 0.03584 -0.00356 0.00395 0.00033 AFIX 13 H51 2 0.422971 0.603872 0.375840 11.00000 -1.20000 AFIX 0 C52 1 0.193419 0.679577 0.387193 11.00000 0.01847 0.03854 = 0.03288 -0.00685 -0.00010 -0.00469 AFIX 137 H52A 2 0.124493 0.692414 0.414411 11.00000 -1.50000 H52B 2 0.146157 0.643729 0.364371 11.00000 -1.50000 H52C 2 0.208411 0.743357 0.372324 11.00000 -1.50000 AFIX 0 C53 1 0.328596 0.514753 0.425091 11.00000 0.05156 0.02856 = 0.03922 -0.00263 0.00213 -0.02127 AFIX 137 H53A 2 0.430310 0.471137 0.432765 11.00000 -1.50000 H53B 2 0.273486 0.483274 0.402383 11.00000 -1.50000 H53C 2 0.266688 0.525214 0.453878 11.00000 -1.50000 AFIX 0 C54 1 0.755026 0.887636 0.319962 11.00000 0.02765 0.00892 = 0.02284 -0.00252 0.00408 -0.00770 C55 1 0.675347 0.993461 0.301240 11.00000 0.03445 0.02129 = 0.02790 0.00776 0.00089 -0.00186 AFIX 137 H55A 2 0.585744 1.018939 0.321104 11.00000 -1.50000 H55B 2 0.639553 0.991405 0.268770 11.00000 -1.50000 H55C 2 0.749829 1.037663 0.301882 11.00000 -1.50000 AFIX 0 C56 1 0.889990 0.846658 0.287613 11.00000 0.02040 0.02795 = 0.02617 0.00177 0.00479 -0.01225 AFIX 137 H56A 2 0.962417 0.892374 0.285518 11.00000 -1.50000 H56B 2 0.849185 0.840677 0.256114 11.00000 -1.50000 H56C 2 0.945028 0.780613 0.300435 11.00000 -1.50000 AFIX 0 C57 1 0.825473 0.895442 0.368629 11.00000 0.02375 0.00717 = 0.02745 0.00125 -0.00036 -0.00512 AFIX 137 H57A 2 0.906217 0.935165 0.365310 11.00000 -1.50000 H57B 2 0.871874 0.828202 0.382137 11.00000 -1.50000 H57C 2 0.743269 0.927938 0.389487 11.00000 -1.50000 AFIX 0 C58 1 0.487201 0.804531 0.275584 11.00000 0.02082 0.01906 = 0.01900 0.00064 -0.00508 -0.00153 C59 1 0.350914 0.895031 0.272700 11.00000 0.03121 0.02705 = 0.02211 0.00011 -0.00555 -0.00483 AFIX 137 H59A 2 0.290011 0.895861 0.301762 11.00000 -1.50000 H59B 2 0.284064 0.890720 0.245698 11.00000 -1.50000 H59C 2 0.391215 0.956581 0.268788 11.00000 -1.50000 AFIX 0 C60 1 0.417612 0.709332 0.280652 11.00000 0.02872 0.02841 = 0.02222 -0.00505 0.00016 -0.00454 AFIX 137 H60A 2 0.502493 0.649774 0.282821 11.00000 -1.50000 H60B 2 0.352048 0.706967 0.253090 11.00000 -1.50000 H60C 2 0.354289 0.711053 0.309248 11.00000 -1.50000 AFIX 0 C61 1 0.579921 0.803102 0.229406 11.00000 0.03122 0.02818 = 0.02059 -0.00490 -0.00117 0.00759 AFIX 137 H61A 2 0.614018 0.866579 0.223996 11.00000 -1.50000 H61B 2 0.513393 0.794111 0.203093 11.00000 -1.50000 H61C 2 0.671420 0.747705 0.231711 11.00000 -1.50000 AFIX 0 C62 1 0.354999 0.977000 0.447542 11.00000 0.03503 0.02643 = 0.02283 -0.01466 0.00965 0.00498 AFIX 23 H62A 2 0.393355 0.949462 0.479351 11.00000 -1.20000 H62B 2 0.353329 1.049377 0.442214 11.00000 -1.20000 AFIX 0 C63 1 0.230194 0.945448 0.431055 11.00000 0.02752 0.02690 = 0.03117 -0.00585 0.01516 0.00191 AFIX 23 H63A 2 0.148111 0.997126 0.414808 11.00000 -1.20000 H63B 2 0.188195 0.897067 0.451998 11.00000 -1.20000 AFIX 0 SB1 6 0.080756 0.730888 0.144403 11.00000 0.02387 0.02167 = 0.03901 -0.00340 -0.00029 -0.00402 F1 4 0.276573 0.652306 0.132500 11.00000 0.03477 0.05708 = 0.14907 -0.01326 0.01264 0.00183 F2 4 -0.117565 0.807616 0.156054 11.00000 0.02845 0.03803 = 0.05765 -0.02176 -0.00123 0.00168 F3 4 0.171582 0.807387 0.183132 11.00000 0.05002 0.04527 = 0.05790 -0.00883 -0.02430 -0.01360 F4 4 0.101665 0.816843 0.093057 11.00000 0.07662 0.06198 = 0.03804 0.00695 -0.00004 -0.02629 F5 4 -0.011253 0.652994 0.105578 11.00000 0.04429 0.05064 = 0.09043 -0.04484 0.01447 -0.01760 F6 4 0.057130 0.645754 0.195722 11.00000 0.07874 0.05703 = 0.08716 0.03161 -0.00181 -0.01741 SB2 6 0.129056 0.198840 0.337665 11.00000 0.01743 0.02336 = 0.01980 -0.00254 0.00170 -0.00114 F7 4 0.325136 0.129917 0.359181 11.00000 0.01918 0.03602 = 0.10534 0.00760 -0.01719 0.00393 F8 4 -0.067007 0.267326 0.317368 11.00000 0.03223 0.04399 = 0.05601 -0.00526 -0.02003 0.01517 F9 4 0.197994 0.319417 0.337636 11.00000 0.03819 0.02591 = 0.04274 -0.00968 0.00180 -0.00888 F10 4 0.188132 0.181973 0.275320 11.00000 0.07526 0.06530 = 0.03153 -0.03032 0.02943 -0.04686 F11 4 0.056695 0.078720 0.339015 11.00000 0.03216 0.05028 = 0.03987 0.00209 0.00115 -0.02557 F12 4 0.067996 0.211961 0.400397 11.00000 0.07205 0.07418 = 0.01720 -0.00868 0.00895 -0.03416 HKLF 4 REM jcm04221a_0m in P-1 #2 REM wR2 = 0.1311, GooF = S = 1.095, Restrained GooF = 1.094 for all data REM R1 = 0.0576 for 10098 Fo > 4sig(Fo) and 0.0832 for all 13023 data REM 745 parameters refined using 10 restraints END WGHT 0.0246 58.2977 REM Highest difference peak 3.576, deepest hole -2.644, 1-sigma level 0.215 Q1 1 0.4169 0.3430 0.1129 11.00000 0.05 3.58 Q2 1 0.4686 0.3840 0.1492 11.00000 0.05 2.34 Q3 1 0.4277 0.9031 0.3554 11.00000 0.05 2.22 Q4 1 0.4530 0.8666 0.4219 11.00000 0.05 2.10 Q5 1 0.4411 0.4042 0.0750 11.00000 0.05 1.87 Q6 1 0.0970 0.7152 0.1797 11.00000 0.05 1.77 Q7 1 0.1105 0.2157 0.3049 11.00000 0.05 1.64 Q8 1 0.5303 0.3742 0.0951 11.00000 0.05 1.36 Q9 1 0.0750 0.7405 0.1024 11.00000 0.05 1.36 Q10 1 0.5866 0.8225 0.2960 11.00000 0.05 1.20 Q11 1 0.4335 0.8813 0.3230 11.00000 0.05 1.12 Q12 1 0.1400 0.1846 0.3722 11.00000 0.05 1.12 Q13 1 0.3618 0.8702 0.3931 11.00000 0.05 1.03 Q14 1 0.4530 0.8827 0.4551 11.00000 0.05 1.03 Q15 1 0.0730 0.1194 0.3597 11.00000 0.05 1.00 Q16 1 0.1362 0.7255 0.0672 11.00000 0.05 0.96 Q17 1 0.5011 0.4701 0.0936 11.00000 0.05 0.92 Q18 1 0.0330 0.5661 0.1609 11.00000 0.05 0.91 Q19 1 0.0839 0.9986 0.3905 11.00000 0.05 0.90 Q20 1 0.3670 0.8151 0.4090 11.00000 0.05 0.88 Q21 1 0.7630 0.5641 0.4424 11.00000 0.05 0.86 Q22 1 0.2938 0.5185 0.0663 11.00000 0.05 0.84 ; _shelx_res_checksum 36459 _shelx_hkl_file ; -1 0 0 184.50 9.46 -1 0 0 171.91 8.82 -1 0 0 172.23 8.97 -1 0 0 170.73 9.33 -1 0 0 174.30 9.50 1 0 0 184.21 9.45 1 0 0 175.73 9.32 1 0 0 167.44 9.52 1 0 0 174.82 8.98 1 0 0 160.76 8.82 -2 0 0 152.98 8.79 -2 0 0 142.38 8.57 -2 0 0 151.02 8.87 -2 0 0 160.46 8.25 2 0 0 151.00 8.74 2 0 0 138.29 8.94 2 0 0 130.04 7.58 2 0 0 136.71 7.87 2 0 0 147.37 8.53 -3 0 0 74.41 4.28 -3 0 0 85.25 4.86 -3 0 0 78.00 5.72 -3 0 0 83.80 6.00 -3 0 0 77.68 5.92 3 0 0 69.43 6.03 3 0 0 78.38 5.58 3 0 0 76.89 4.83 3 0 0 72.90 4.39 -4 0 0 117.30 8.57 -4 0 0 126.37 7.33 -4 0 0 129.26 8.96 -4 0 0 123.62 8.94 4 0 0 135.88 8.55 4 0 0 105.59 9.03 4 0 0 108.35 6.72 -5 0 0 5.42 1.45 -5 0 0 5.23 2.35 -5 0 0 6.35 2.17 -5 0 0 3.08 1.64 5 0 0 4.10 1.51 5 0 0 1.03 1.80 -6 0 0 64.66 6.79 -6 0 0 68.18 7.37 -6 0 0 72.07 6.91 -6 0 0 76.01 5.36 6 0 0 71.26 6.65 6 0 0 62.02 7.67 -7 0 0 22.34 5.15 -7 0 0 21.19 3.94 -7 0 0 18.57 4.33 -7 0 0 23.56 3.79 -7 0 0 19.98 2.84 7 0 0 19.43 5.16 7 0 0 22.94 3.94 -8 0 0 25.01 5.29 -8 0 0 29.19 3.67 -8 0 0 28.84 4.78 -8 0 0 31.06 5.44 -8 0 0 35.93 6.42 8 0 0 30.69 6.77 8 0 0 31.55 7.02 -9 0 0 34.35 7.46 -9 0 0 47.46 7.92 -9 0 0 46.89 6.50 -9 0 0 33.00 6.81 -9 0 0 46.51 6.09 9 0 0 38.51 6.81 9 0 0 41.98 6.40 9 0 0 41.40 7.54 -10 0 0 18.40 4.82 -10 0 0 30.27 7.89 -10 0 0 19.34 4.85 10 0 0 15.10 6.35 10 0 0 21.88 5.45 10 -1 0 12.30 3.32 10 -1 0 6.91 5.03 -10 1 0 8.57 4.12 -10 1 0 15.17 5.29 -10 1 0 5.20 3.20 9 -1 0 47.86 7.58 9 -1 0 22.30 5.27 -9 1 0 33.31 7.83 -9 1 0 32.01 4.80 -9 1 0 26.45 6.33 -9 1 0 30.25 4.15 -9 1 0 21.77 5.13 8 -1 0 -0.89 1.62 8 -1 0 3.81 3.51 8 -1 0 -0.96 2.65 -8 1 0 1.21 2.21 -8 1 0 -1.09 1.46 -8 1 0 0.42 1.44 -8 1 0 0.47 2.01 7 -1 0 8.22 2.92 7 -1 0 6.16 2.94 -7 1 0 7.25 2.79 -7 1 0 9.22 3.66 -7 1 0 12.35 3.23 -7 1 0 8.90 2.37 6 -1 0 24.10 3.75 6 -1 0 17.22 4.36 -6 1 0 19.85 2.93 -6 1 0 22.69 5.25 -6 1 0 17.71 3.98 -6 1 0 20.66 3.63 5 -1 0 21.29 3.06 5 -1 0 19.98 4.25 5 -1 0 14.70 3.59 -5 1 0 14.25 3.51 -5 1 0 15.88 2.41 -5 1 0 18.72 3.26 -5 1 0 17.68 3.03 4 -1 0 84.22 6.52 4 -1 0 84.61 6.95 4 -1 0 84.78 7.44 -4 1 0 86.15 6.82 -4 1 0 72.74 6.93 -4 1 0 88.93 5.82 -4 1 0 86.49 6.79 3 -1 0 5.79 1.53 3 -1 0 5.04 1.67 3 -1 0 6.89 1.50 3 -1 0 5.96 1.77 -3 1 0 5.30 1.63 -3 1 0 9.04 2.22 -3 1 0 6.45 1.38 -3 1 0 7.50 1.86 2 -1 0 -0.04 0.53 2 -1 0 0.47 0.59 2 -1 0 0.03 0.55 2 -1 0 0.44 0.78 -2 1 0 0.23 0.63 -2 1 0 0.52 0.66 -2 1 0 0.65 0.52 1 -1 0 10.09 1.09 1 -1 0 9.21 1.15 1 -1 0 8.07 1.08 1 -1 0 8.46 0.70 1 -1 0 10.56 1.35 -1 1 0 9.05 0.73 -1 1 0 9.64 1.13 -1 1 0 8.57 1.17 -1 1 0 8.33 1.21 -1 1 0 9.01 1.33 -1 -1 0 2.55 0.55 -1 -1 0 3.40 0.52 -1 -1 0 1.38 0.80 1 1 0 1.53 0.80 1 1 0 2.21 0.51 1 1 0 2.07 0.61 1 1 0 3.32 0.50 -2 -1 0 3.53 1.03 -2 -1 0 2.97 1.08 -2 -1 0 3.84 0.80 -2 -1 0 2.74 0.46 -2 -1 0 3.43 0.75 2 1 0 2.71 0.49 2 1 0 3.55 1.04 2 1 0 3.60 0.94 2 1 0 2.25 1.27 -3 -1 0 5.64 0.93 -3 -1 0 5.95 1.81 -3 -1 0 5.65 1.02 -3 -1 0 5.27 1.54 -3 -1 0 6.48 1.35 -3 -1 0 4.80 1.35 3 1 0 3.12 1.51 3 1 0 5.77 1.03 3 1 0 6.66 1.02 3 1 0 6.16 1.49 -4 -1 0 7.65 2.20 -4 -1 0 5.95 1.46 -4 -1 0 7.48 1.29 -4 -1 0 7.66 1.27 -4 -1 0 6.83 2.12 -4 -1 0 3.84 1.77 4 1 0 8.01 2.03 4 1 0 5.67 2.17 4 1 0 6.05 1.27 -5 -1 0 36.63 4.59 -5 -1 0 45.39 5.17 -5 -1 0 47.42 3.35 -5 -1 0 48.74 4.37 -5 -1 0 39.67 5.00 -5 -1 0 47.54 3.14 5 1 0 39.35 3.17 5 1 0 43.57 4.47 5 1 0 31.94 4.93 -6 -1 0 5.33 2.31 -6 -1 0 6.14 2.43 -6 -1 0 4.90 1.93 -6 -1 0 5.28 1.67 -6 -1 0 7.94 1.49 6 1 0 4.71 1.92 6 1 0 7.01 2.76 -7 -1 0 5.06 2.19 -7 -1 0 3.78 2.28 -7 -1 0 7.68 2.71 -7 -1 0 6.18 2.19 -7 -1 0 6.30 1.45 7 1 0 3.51 0.99 7 1 0 4.04 1.82 7 1 0 9.95 3.37 -8 -1 0 13.96 5.15 -8 -1 0 12.48 3.84 -8 -1 0 7.18 2.50 -8 -1 0 6.52 3.25 8 1 0 9.19 2.76 8 1 0 13.87 5.06 8 1 0 7.70 2.93 -9 -1 0 14.90 3.80 -9 -1 0 19.50 4.93 -9 -1 0 19.32 3.02 -9 -1 0 20.31 5.02 -9 -1 0 27.91 6.64 9 1 0 10.80 5.33 9 1 0 20.55 6.02 9 1 0 22.48 5.05 -10 -1 0 9.52 3.90 -10 -1 0 9.42 2.02 -10 -1 0 17.90 3.90 -10 -1 0 6.92 4.16 -10 -1 0 9.99 3.36 10 1 0 0.40 3.23 10 1 0 2.05 3.03 10 -2 0 14.99 4.41 10 -2 0 7.10 5.04 -10 2 0 7.41 3.61 -10 2 0 7.37 4.16 -10 2 0 9.58 4.13 9 -2 0 3.70 3.54 9 -2 0 6.67 3.62 -9 2 0 6.58 3.10 -9 2 0 3.90 3.41 -9 2 0 3.08 2.36 -9 2 0 7.83 3.68 8 -2 0 9.02 3.64 8 -2 0 3.31 2.80 8 -2 0 10.42 6.57 -8 2 0 0.96 2.35 -8 2 0 4.44 2.68 -8 2 0 6.94 2.38 -8 2 0 2.68 2.25 7 -2 0 56.79 8.13 7 -2 0 80.25 7.96 -7 2 0 70.95 8.63 -7 2 0 77.97 8.09 -7 2 0 81.69 7.86 -7 2 0 86.75 6.67 6 -2 0 100.18 10.32 6 -2 0 115.83 9.92 6 -2 0 124.55 9.71 -6 2 0 121.08 8.31 -6 2 0 127.54 9.62 -6 2 0 113.08 9.69 -6 2 0 102.39 10.19 5 -2 0 96.83 8.38 5 -2 0 100.79 8.10 5 -2 0 92.49 9.51 -5 2 0 112.77 7.30 -5 2 0 94.27 8.12 -5 2 0 92.45 8.82 -5 2 0 101.95 8.06 4 -2 0 440.64 24.27 4 -2 0 409.39 24.78 4 -2 0 393.19 24.33 -4 2 0 429.27 24.06 -4 2 0 429.37 25.18 -4 2 0 444.11 23.12 -4 2 0 410.35 24.18 3 -2 0 3.93 1.43 3 -2 0 4.72 1.62 3 -2 0 5.72 1.98 -3 2 0 7.17 2.81 -3 2 0 4.61 1.61 -3 2 0 4.21 1.36 -3 2 0 3.03 1.31 2 -2 0 70.27 5.23 2 -2 0 74.78 5.42 2 -2 0 65.37 5.39 2 -2 0 75.59 4.81 2 -2 0 64.36 3.94 -2 2 0 67.34 5.61 -2 2 0 69.40 4.99 -2 2 0 70.11 5.24 -2 2 0 70.07 4.02 -2 2 0 75.08 4.81 1 -2 0 55.77 3.48 1 -2 0 56.47 4.03 1 -2 0 57.51 4.64 1 -2 0 62.05 3.92 1 -2 0 57.64 4.43 -1 2 0 58.47 3.87 -1 2 0 58.96 4.01 -1 2 0 55.44 3.50 -1 2 0 52.99 4.62 -1 2 0 66.28 4.52 0 -2 0 382.57 21.02 0 -2 0 382.20 19.77 0 2 0 435.73 20.17 0 2 0 373.29 20.97 0 2 0 317.84 22.44 0 2 0 353.34 20.78 0 2 0 418.95 20.18 -1 -2 0 61.24 4.06 -1 -2 0 61.52 3.92 1 2 0 64.45 4.12 1 2 0 58.27 3.88 -2 -2 0 201.06 13.28 -2 -2 0 186.13 10.87 2 2 0 224.11 10.89 2 2 0 183.75 10.87 2 2 0 195.92 11.62 -3 -2 0 58.00 3.92 -3 -2 0 57.00 4.84 -3 -2 0 62.02 5.93 -3 -2 0 62.28 4.14 3 2 0 52.32 3.91 3 2 0 59.04 4.71 3 2 0 51.95 3.15 -4 -2 0 21.56 3.58 -4 -2 0 20.17 2.10 -4 -2 0 21.03 2.44 -4 -2 0 17.63 2.93 4 2 0 16.77 2.11 4 2 0 19.20 2.71 4 2 0 14.18 3.67 -5 -2 0 256.31 14.08 -5 -2 0 264.40 13.59 -5 -2 0 222.30 16.05 -5 -2 0 285.55 15.25 -5 -2 0 244.67 16.95 -5 -2 0 276.38 16.94 5 2 0 245.13 15.71 5 2 0 246.99 14.20 -6 -2 0 35.17 5.16 -6 -2 0 27.46 4.49 -6 -2 0 38.00 4.15 -6 -2 0 34.50 2.80 -6 -2 0 37.87 3.06 -6 -2 0 38.49 5.31 6 2 0 35.58 4.53 6 2 0 31.45 3.22 -7 -2 0 79.86 8.17 -7 -2 0 60.13 7.27 -7 -2 0 75.23 4.93 -7 -2 0 75.12 6.53 -7 -2 0 79.21 8.54 -7 -2 0 69.20 5.01 7 2 0 66.53 5.09 7 2 0 78.51 7.25 -8 -2 0 26.93 4.78 -8 -2 0 24.55 2.71 -8 -2 0 17.91 4.25 -8 -2 0 21.83 5.56 -8 -2 0 23.32 2.46 8 2 0 23.03 2.70 8 2 0 31.31 4.56 8 2 0 18.83 5.08 8 2 0 17.83 4.48 -9 -2 0 2.22 2.38 -9 -2 0 0.22 2.42 -9 -2 0 -0.07 2.17 -9 -2 0 0.53 1.17 9 2 0 4.78 4.70 9 2 0 0.15 2.70 -10 -2 0 1.50 2.65 -10 -2 0 4.65 3.47 -10 -2 0 -0.82 2.90 -10 -2 0 -0.26 2.79 10 2 0 -0.37 2.65 10 2 0 -3.55 2.17 -11 -2 0 1.59 4.69 -11 -2 0 15.65 5.96 -11 -2 0 4.82 3.57 11 2 0 1.05 2.65 11 2 0 6.58 5.08 10 -3 0 -2.93 2.96 10 -3 0 -0.62 3.90 -10 3 0 3.83 3.31 -10 3 0 6.62 4.23 -10 3 0 4.27 3.77 -10 3 0 7.06 3.06 9 -3 0 10.52 4.42 9 -3 0 3.61 3.54 -9 3 0 6.06 5.05 -9 3 0 13.88 3.30 -9 3 0 2.83 2.89 -9 3 0 8.11 4.18 8 -3 0 21.58 5.37 8 -3 0 20.36 5.96 8 -3 0 24.42 6.14 -8 3 0 19.54 6.43 -8 3 0 22.92 3.89 -8 3 0 25.14 5.02 -8 3 0 16.78 4.81 7 -3 0 17.51 4.58 7 -3 0 15.25 3.78 7 -3 0 7.03 3.63 7 -3 0 6.29 3.79 -7 3 0 15.62 5.07 -7 3 0 15.24 3.05 -7 3 0 7.60 3.12 6 -3 0 0.73 1.86 6 -3 0 0.81 1.50 6 -3 0 -1.18 2.00 -6 3 0 -0.85 1.01 -6 3 0 0.97 1.83 -6 3 0 1.64 1.55 -6 3 0 0.52 1.29 5 -3 0 18.17 4.30 5 -3 0 11.60 3.18 5 -3 0 10.62 2.98 -5 3 0 17.23 3.72 -5 3 0 17.91 3.06 -5 3 0 19.40 3.24 -5 3 0 17.44 4.34 4 -3 0 109.01 9.02 4 -3 0 118.18 8.98 4 -3 0 117.44 9.25 -4 3 0 107.60 9.61 -4 3 0 123.78 8.08 -4 3 0 113.83 8.87 -4 3 0 115.74 8.46 3 -3 0 49.81 3.29 3 -3 0 54.50 5.31 3 -3 0 55.16 5.18 3 -3 0 53.67 5.10 -3 3 0 54.14 5.74 -3 3 0 55.04 4.51 -3 3 0 50.37 4.63 -3 3 0 53.79 5.10 2 -3 0 7.05 1.07 2 -3 0 6.88 2.02 2 -3 0 9.13 2.15 2 -3 0 7.49 1.72 -2 3 0 5.99 1.47 -2 3 0 8.47 1.09 -2 3 0 8.20 1.62 -2 3 0 5.04 2.11 -2 3 0 11.30 2.45 1 -3 0 0.51 0.50 1 -3 0 1.83 1.04 1 -3 0 0.39 1.07 1 -3 0 0.33 0.53 -1 3 0 1.24 0.73 -1 3 0 1.12 0.80 -1 3 0 0.44 1.10 -1 3 0 1.39 0.72 -1 3 0 0.56 0.57 0 -3 0 104.89 7.96 0 -3 0 102.68 6.72 0 -3 0 107.42 6.42 0 3 0 109.16 7.97 0 3 0 114.27 6.44 0 3 0 113.64 6.90 0 3 0 101.84 7.63 0 3 0 106.34 6.47 -1 -3 0 -0.27 0.89 -1 -3 0 1.07 1.04 -1 -3 0 -0.23 0.47 -1 -3 0 -0.26 0.51 1 3 0 0.56 0.57 1 3 0 0.03 0.45 1 3 0 -0.18 0.68 1 3 0 0.28 0.60 -2 -3 0 0.92 0.75 -2 -3 0 0.85 1.21 -2 -3 0 1.43 0.84 2 3 0 1.56 0.67 2 3 0 0.68 0.69 2 3 0 0.86 0.89 2 3 0 0.66 1.26 -3 -3 0 45.85 5.90 -3 -3 0 34.73 3.25 -3 -3 0 44.36 3.73 3 3 0 38.11 3.94 3 3 0 33.11 3.26 3 3 0 44.31 3.27 -4 -3 0 3.55 1.12 -4 -3 0 2.86 2.11 -4 -3 0 1.50 1.02 4 3 0 1.29 1.14 4 3 0 1.29 1.04 4 3 0 3.68 1.72 -5 -3 0 15.13 2.05 -5 -3 0 11.98 2.29 -5 -3 0 17.08 4.23 -5 -3 0 13.26 3.41 5 3 0 5.81 2.89 5 3 0 11.61 2.68 5 3 0 14.50 2.32 -6 -3 0 6.21 2.76 -6 -3 0 3.26 2.16 -6 -3 0 2.26 0.67 -6 -3 0 3.65 1.20 -6 -3 0 -0.65 1.51 -6 -3 0 2.98 1.68 6 3 0 1.47 1.57 6 3 0 3.36 1.31 6 3 0 -0.85 2.15 -7 -3 0 56.93 6.92 -7 -3 0 54.58 5.54 -7 -3 0 64.00 7.75 -7 -3 0 57.95 3.70 -7 -3 0 51.42 4.62 -7 -3 0 61.72 7.58 7 3 0 47.33 6.13 7 3 0 64.20 6.48 7 3 0 60.80 4.86 -8 -3 0 -0.09 1.55 -8 -3 0 3.42 1.03 -8 -3 0 4.02 4.56 -8 -3 0 -0.20 2.31 -8 -3 0 4.74 3.09 -8 -3 0 4.33 2.22 8 3 0 1.66 2.88 8 3 0 5.26 2.69 8 3 0 3.58 1.46 8 3 0 2.45 2.65 -9 -3 0 -1.68 1.79 -9 -3 0 -0.75 2.31 -9 -3 0 1.77 1.25 -9 -3 0 -0.32 2.40 -9 -3 0 7.33 2.84 9 3 0 2.34 2.55 9 3 0 5.72 4.06 9 3 0 0.30 1.36 -10 -3 0 39.25 6.73 -10 -3 0 23.53 5.83 -10 -3 0 46.94 7.90 10 3 0 28.70 3.00 10 3 0 14.92 4.95 10 3 0 27.59 6.02 -11 -3 0 10.57 5.14 -11 -3 0 5.93 4.65 11 3 0 5.07 3.93 11 3 0 5.28 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105.08 7.66 2 -4 0 97.81 8.47 2 -4 0 99.94 8.41 2 -4 0 107.69 6.49 -2 4 0 98.71 10.44 -2 4 0 123.90 7.45 -2 4 0 109.90 6.60 -2 4 0 112.79 8.24 1 -4 0 52.18 5.63 1 -4 0 58.38 4.65 1 -4 0 54.71 3.93 1 -4 0 52.35 5.36 -1 4 0 54.64 4.47 -1 4 0 63.52 4.43 -1 4 0 59.17 4.08 -1 4 0 47.13 5.44 -1 4 0 55.42 5.27 0 -4 0 95.37 6.91 0 -4 0 121.55 8.89 0 -4 0 103.95 6.59 0 4 0 100.97 7.05 0 4 0 116.74 8.82 0 4 0 105.29 6.67 0 4 0 115.72 6.64 0 4 0 86.19 7.80 -1 -4 0 730.96 36.27 -1 -4 0 649.97 34.88 1 4 0 670.49 35.23 1 4 0 644.84 33.91 1 4 0 605.54 34.40 -2 -4 0 61.23 4.64 -2 -4 0 58.07 4.81 2 4 0 54.97 4.58 2 4 0 60.60 3.80 2 4 0 73.88 4.63 2 4 0 59.81 4.92 -3 -4 0 267.40 16.10 -3 -4 0 269.97 15.69 3 4 0 267.97 15.75 3 4 0 303.36 15.51 -4 -4 0 98.39 10.90 -4 -4 0 113.76 7.61 -4 -4 0 110.50 8.11 -4 -4 0 120.58 7.68 4 4 0 121.05 7.52 4 4 0 114.02 7.78 -5 -4 0 4.13 1.44 -5 -4 0 4.81 1.81 -5 -4 0 8.12 3.66 -5 -4 0 4.31 1.47 5 4 0 2.50 2.32 5 4 0 4.82 1.77 5 4 0 3.93 1.42 -6 -4 0 24.92 3.37 -6 -4 0 22.98 3.65 -6 -4 0 19.88 2.69 -6 -4 0 18.16 5.26 6 4 0 17.30 3.86 6 4 0 15.41 3.47 6 4 0 17.76 2.81 -7 -4 0 82.19 8.99 -7 -4 0 69.45 6.48 -7 -4 0 65.96 5.43 -7 -4 0 71.43 8.71 -7 -4 0 67.38 5.63 7 4 0 59.83 7.12 7 4 0 65.82 5.64 7 4 0 70.76 7.07 -8 -4 0 2.89 1.91 -8 -4 0 5.66 3.16 -8 -4 0 9.71 2.74 8 4 0 10.77 3.18 8 4 0 5.52 1.99 8 4 0 10.53 3.80 8 4 0 4.41 2.59 -9 -4 0 14.24 4.46 -9 -4 0 5.84 2.89 -9 -4 0 6.56 2.71 -9 -4 0 9.98 4.08 -9 -4 0 7.30 2.15 9 4 0 10.38 5.25 9 4 0 10.46 3.87 9 4 0 4.97 3.59 9 4 0 9.07 2.58 -10 -4 0 28.88 7.05 -10 -4 0 55.94 7.09 -10 -4 0 36.55 7.96 -10 -4 0 34.35 4.61 -10 -4 0 23.96 5.56 10 4 0 43.68 7.12 10 4 0 35.59 6.32 10 4 0 39.79 4.03 -11 -4 0 23.44 6.02 -11 -4 0 20.72 7.20 -11 -4 0 6.30 4.15 11 4 0 13.97 3.87 11 4 0 0.98 4.02 11 4 0 9.22 2.36 9 -5 0 0.85 3.09 9 -5 0 0.01 3.74 -9 5 0 6.95 3.35 -9 5 0 5.84 2.68 -9 5 0 5.49 5.70 -9 5 0 6.45 3.46 8 -5 0 25.57 6.48 8 -5 0 17.66 5.60 -8 5 0 27.04 6.57 -8 5 0 28.78 4.87 -8 5 0 25.16 7.25 -8 5 0 32.25 5.22 7 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88.98 9.10 -5 6 0 97.64 8.32 -5 6 0 90.25 8.87 -5 6 0 100.64 8.04 -5 6 0 88.15 10.28 4 -6 0 114.69 10.61 4 -6 0 115.87 9.97 4 -6 0 114.16 10.54 4 -6 0 115.30 7.23 -4 6 0 120.58 9.33 -4 6 0 109.04 11.21 -4 6 0 122.30 10.25 -4 6 0 110.18 8.82 -4 6 0 119.84 7.38 3 -6 0 266.14 19.51 3 -6 0 287.49 16.05 3 -6 0 277.82 18.32 3 -6 0 263.21 19.43 -3 6 0 260.33 20.03 -3 6 0 305.42 18.07 -3 6 0 319.48 17.99 -3 6 0 312.84 19.23 -3 6 0 296.33 16.31 2 -6 0 46.64 5.05 2 -6 0 49.81 4.03 2 -6 0 41.44 5.71 2 -6 0 40.87 5.97 -2 6 0 50.94 4.23 -2 6 0 37.37 6.08 -2 6 0 49.15 5.75 -2 6 0 48.69 4.64 -2 6 0 47.64 4.90 1 -6 0 71.05 8.23 1 -6 0 89.58 7.04 1 -6 0 82.78 6.05 1 -6 0 68.25 8.81 -1 6 0 86.08 6.86 -1 6 0 87.95 8.09 -1 6 0 79.48 8.66 -1 6 0 92.59 6.39 -1 6 0 88.54 6.42 0 -6 0 18.06 4.77 0 -6 0 18.82 3.49 0 -6 0 16.15 2.70 0 -6 0 11.18 4.13 0 6 0 18.89 3.41 0 6 0 18.23 4.85 0 6 0 16.93 2.90 0 6 0 14.16 3.70 0 6 0 14.75 2.35 -1 -6 0 3.39 1.36 -1 -6 0 1.69 1.67 -1 -6 0 2.05 1.73 -1 -6 0 5.46 1.93 1 6 0 2.97 1.08 1 6 0 3.63 1.59 1 6 0 5.05 2.07 1 6 0 1.55 1.76 1 6 0 2.25 2.01 -2 -6 0 77.14 6.47 -2 -6 0 87.39 7.78 -2 -6 0 76.59 6.18 2 6 0 82.30 5.40 2 6 0 72.05 6.77 2 6 0 83.92 6.38 -3 -6 0 178.00 11.82 -3 -6 0 178.21 11.34 3 6 0 185.68 12.11 3 6 0 163.43 9.81 3 6 0 171.75 11.35 3 6 0 186.24 11.09 -4 -6 0 10.81 2.82 -4 -6 0 5.41 3.24 -4 -6 0 11.68 2.39 4 6 0 13.14 2.80 4 6 0 13.95 1.36 -5 -6 0 34.98 7.88 -5 -6 0 41.03 4.84 -5 -6 0 52.56 4.89 5 6 0 40.93 4.31 5 6 0 45.00 5.60 5 6 0 52.75 5.11 5 6 0 45.98 4.26 -6 -6 0 180.74 11.56 -6 -6 0 172.97 11.45 -6 -6 0 178.45 17.05 -6 -6 0 160.87 12.18 6 6 0 164.43 11.00 6 6 0 163.83 11.38 6 6 0 174.63 13.14 6 6 0 174.21 11.68 -7 -6 0 0.05 1.61 -7 -6 0 3.01 3.96 -7 -6 0 3.73 1.63 -7 -6 0 2.47 1.84 7 6 0 2.92 1.79 7 6 0 -0.19 2.11 7 6 0 2.07 1.82 7 6 0 3.55 3.14 -8 -6 0 69.70 6.08 -8 -6 0 65.41 10.20 -8 -6 0 60.09 7.11 -8 -6 0 61.63 6.56 8 6 0 62.32 7.40 8 6 0 71.43 6.62 8 6 0 75.15 9.46 -9 -6 0 1.41 2.54 -9 -6 0 4.99 3.90 -9 -6 0 4.88 4.70 -9 -6 0 5.28 3.02 -9 -6 0 6.52 2.50 9 6 0 2.19 2.56 9 6 0 7.67 2.52 9 6 0 2.16 2.81 9 6 0 19.48 5.77 -10 -6 0 -2.61 2.42 -10 -6 0 6.14 4.13 -10 -6 0 2.20 3.27 -10 -6 0 -4.61 3.82 10 6 0 2.20 2.50 10 6 0 1.37 2.86 11 6 0 11.98 3.83 9 -7 0 -2.95 3.19 8 -7 0 11.65 4.42 8 -7 0 7.80 4.10 -8 7 0 13.52 4.73 -8 7 0 3.25 4.39 -8 7 0 13.73 4.48 7 -7 0 17.44 5.46 7 -7 0 17.94 5.71 -7 7 0 10.21 5.21 -7 7 0 15.92 3.78 -7 7 0 11.70 4.73 -7 7 0 15.04 4.04 6 -7 0 8.77 4.09 6 -7 0 9.46 4.29 6 -7 0 10.21 3.25 6 -7 0 8.96 3.57 -6 7 0 15.30 5.40 -6 7 0 16.79 4.86 -6 7 0 17.18 4.33 -6 7 0 15.05 4.10 5 -7 0 -0.60 1.66 5 -7 0 1.42 1.02 5 -7 0 -1.52 1.16 5 -7 0 -0.71 0.75 5 -7 0 -3.22 1.86 5 -7 0 1.37 2.28 -5 7 0 -1.33 2.33 -5 7 0 0.49 1.71 -5 7 0 -0.21 1.43 -5 7 0 -1.49 1.97 4 -7 0 7.50 3.71 4 -7 0 13.65 2.10 4 -7 0 16.44 4.31 4 -7 0 9.86 3.82 -4 7 0 10.97 4.45 -4 7 0 17.05 4.39 -4 7 0 11.45 2.80 -4 7 0 13.52 3.47 -4 7 0 13.27 2.38 3 -7 0 48.71 4.22 3 -7 0 48.81 5.86 3 -7 0 44.34 6.55 3 -7 0 43.18 6.52 -3 7 0 48.72 5.09 -3 7 0 50.20 5.47 -3 7 0 42.30 6.79 -3 7 0 50.35 6.26 -3 7 0 48.56 4.40 2 -7 0 37.96 3.81 2 -7 0 39.09 5.97 2 -7 0 26.29 6.51 -2 7 0 48.81 4.82 -2 7 0 36.78 6.33 -2 7 0 39.07 4.71 -2 7 0 39.54 3.97 -2 7 0 45.27 5.84 1 -7 0 0.07 1.06 1 -7 0 2.75 1.84 1 -7 0 2.17 1.50 1 -7 0 2.61 1.32 -1 7 0 1.65 2.19 -1 7 0 3.99 1.58 -1 7 0 1.31 0.99 -1 7 0 1.44 1.66 -1 7 0 2.02 1.26 0 -7 0 3.04 2.57 0 -7 0 6.54 1.87 0 -7 0 4.35 1.83 0 -7 0 4.63 1.67 0 -7 0 2.60 2.20 0 7 0 4.48 2.49 0 7 0 3.37 2.69 0 7 0 5.25 1.68 0 7 0 2.11 1.51 0 7 0 8.16 1.94 -1 -7 0 115.12 10.71 -1 -7 0 123.19 9.16 -1 -7 0 117.57 8.49 1 7 0 118.75 9.48 1 7 0 102.09 10.49 1 7 0 133.43 8.93 1 7 0 134.91 8.32 1 7 0 143.11 11.91 -2 -7 0 6.43 2.87 -2 -7 0 7.24 2.06 -2 -7 0 9.59 2.57 -2 -7 0 2.75 2.22 2 7 0 3.41 2.26 2 7 0 7.49 1.99 2 7 0 7.50 1.67 2 7 0 7.56 2.69 -3 -7 0 61.45 5.95 -3 -7 0 54.11 5.43 -3 -7 0 69.63 7.33 3 7 0 61.64 6.23 3 7 0 64.13 5.84 3 7 0 70.80 5.69 3 7 0 59.71 4.42 -4 -7 0 4.45 2.62 -4 -7 0 6.57 2.03 4 7 0 3.60 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15.24 2.30 1 4 -10 15.89 2.71 1 4 -10 13.82 4.92 -1 -4 10 9.10 3.74 -1 -4 10 11.25 2.53 0 4 -10 243.00 14.67 0 4 -10 232.52 13.62 0 4 -10 237.43 15.81 0 4 -10 268.98 15.43 0 -4 10 202.92 15.30 0 -4 10 218.97 14.19 -1 4 -10 15.01 3.81 -1 4 -10 7.15 1.72 -1 4 -10 8.08 2.34 -1 4 -10 3.79 2.46 1 -4 10 7.79 2.61 1 -4 10 7.88 2.29 1 -4 10 12.26 2.89 1 -4 10 9.02 2.10 -2 4 -10 25.83 3.58 -2 4 -10 38.86 4.91 -2 4 -10 33.54 4.95 -2 4 -10 30.29 4.57 -2 4 -10 34.07 3.31 2 -4 10 38.59 4.74 2 -4 10 30.44 4.27 2 -4 10 29.45 3.54 2 -4 10 31.80 4.18 -3 4 -10 49.49 6.47 -3 4 -10 51.63 5.20 -3 4 -10 64.56 4.68 -3 4 -10 68.05 7.15 -3 4 -10 65.94 6.29 3 -4 10 60.98 5.34 3 -4 10 61.73 5.69 3 -4 10 65.33 6.59 3 -4 10 50.38 5.97 -4 4 -10 19.48 4.97 -4 4 -10 20.44 3.42 -4 4 -10 15.51 3.16 -4 4 -10 20.79 2.43 4 -4 10 20.85 3.15 4 -4 10 20.22 3.18 4 -4 10 16.13 3.99 4 -4 10 16.50 3.84 -5 4 -10 0.00 1.70 -5 4 -10 -1.37 1.00 -5 4 -10 0.33 1.13 5 -4 10 -0.15 1.48 5 -4 10 1.26 1.88 5 -4 10 0.31 1.66 5 -4 10 -0.38 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-3 -33 2.32 2.82 1 3 33 7.47 3.02 1 3 33 2.56 3.04 1 3 33 6.59 3.19 1 3 33 9.92 3.98 -2 -3 -33 -4.24 2.03 -2 -3 -33 -1.60 1.87 -2 -3 -33 1.21 2.15 -2 -3 -33 9.54 3.91 2 3 33 2.71 2.07 2 3 33 5.44 3.39 -3 -3 -33 1.67 2.53 -3 -3 -33 -0.77 2.14 3 3 33 0.52 2.28 3 3 33 0.51 2.23 -4 -3 -33 -0.36 2.52 -4 -3 -33 -2.47 1.66 4 3 33 1.75 2.83 3 -4 -33 2.13 3.38 3 -4 -33 3.31 2.69 -3 4 33 0.37 2.56 -3 4 33 6.85 3.13 -3 4 33 3.60 3.42 2 -4 -33 20.99 5.38 2 -4 -33 23.57 4.73 -2 4 33 14.04 4.26 -2 4 33 25.15 5.87 -2 4 33 33.06 5.54 1 -4 -33 15.42 6.30 1 -4 -33 5.78 3.16 1 -4 -33 4.73 4.08 -1 4 33 8.76 2.98 -1 4 33 1.10 2.52 -1 4 33 2.75 2.80 0 -4 -33 -2.49 2.20 0 -4 -33 2.62 2.28 0 -4 -33 3.19 2.78 0 4 33 -0.81 2.29 0 4 33 1.25 2.56 0 4 33 2.08 2.75 -1 -4 -33 3.52 2.85 -1 -4 -33 11.06 5.46 -1 -4 -33 4.17 2.69 -1 -4 -33 6.69 2.73 1 4 33 4.55 2.62 1 4 33 1.08 2.11 1 4 33 1.45 2.22 -2 -4 -33 7.48 3.03 -2 -4 -33 2.60 4.12 -2 -4 -33 2.08 2.62 -2 -4 -33 4.17 2.22 2 4 33 7.85 2.94 2 4 33 -2.00 2.44 2 4 33 2.25 2.90 -3 -4 -33 1.05 2.93 -3 -4 -33 5.31 2.83 3 4 33 4.28 3.11 3 4 33 2.68 3.07 -4 -4 -33 3.41 3.58 -4 -4 -33 6.40 3.04 4 4 33 14.22 4.80 4 4 33 14.98 4.00 2 -5 -33 -2.10 2.19 2 -5 -33 16.61 7.54 2 -5 -33 -0.91 2.29 2 -5 -33 -1.15 3.09 -2 5 33 -1.71 2.21 -2 5 33 -3.04 2.31 -2 5 33 -1.88 1.96 1 -5 -33 1.30 2.77 1 -5 -33 -0.73 2.18 1 -5 -33 -0.93 2.64 -1 5 33 -0.32 2.20 -1 5 33 0.22 2.64 -1 5 33 5.51 2.68 0 -5 -33 2.32 3.01 0 -5 -33 12.02 5.08 0 -5 -33 -1.22 2.41 0 -5 -33 3.89 1.96 0 5 33 1.47 2.40 0 5 33 -1.65 1.84 0 5 33 3.94 2.93 -1 -5 -33 8.04 3.00 -1 -5 -33 0.56 3.50 -1 -5 -33 3.85 2.71 -1 -5 -33 7.01 5.19 1 5 33 6.09 2.41 1 5 33 3.96 2.93 1 5 33 0.26 2.84 -2 -5 -33 5.19 3.46 -2 -5 -33 4.76 2.97 -2 -5 -33 5.07 2.58 -2 -5 -33 3.33 3.90 2 5 33 2.06 2.71 2 5 33 0.20 2.07 2 5 33 6.42 2.79 -3 -5 -33 7.44 3.53 -3 -5 -33 10.99 3.13 -3 -5 -33 16.39 5.73 3 5 33 9.16 3.73 3 5 33 19.98 4.94 -4 -5 -33 4.29 2.09 -4 -5 -33 1.50 3.81 4 5 33 0.39 3.19 4 5 33 0.64 2.74 2 -6 -33 -0.90 2.86 2 -6 -33 0.93 2.15 2 -6 -33 -1.10 3.40 -2 6 33 0.64 2.54 -2 6 33 -3.35 2.96 1 -6 -33 0.25 2.22 1 -6 -33 21.58 8.79 1 -6 -33 -3.05 2.44 -1 6 33 6.34 2.35 -1 6 33 2.37 2.81 -1 6 33 -3.25 2.38 0 -6 -33 13.16 4.77 0 -6 -33 13.93 4.63 0 -6 -33 14.34 4.31 0 6 33 14.62 5.22 0 6 33 13.18 4.25 0 6 33 18.54 4.80 -1 -6 -33 25.57 5.01 -1 -6 -33 39.55 6.18 -1 -6 -33 45.61 8.28 -1 -6 -33 23.53 5.52 1 6 33 34.37 6.69 1 6 33 51.07 7.23 1 6 33 42.19 5.54 -2 -6 -33 10.33 3.63 -2 -6 -33 11.52 3.81 -2 -6 -33 19.73 4.75 -2 -6 -33 10.54 3.51 2 6 33 8.82 2.97 2 6 33 2.00 2.77 2 6 33 13.06 4.40 -3 -6 -33 25.51 5.44 -3 -6 -33 20.12 4.79 -3 -6 -33 26.90 4.42 -3 -6 -33 19.24 4.23 3 6 33 31.82 6.83 3 6 33 24.48 3.21 3 6 33 19.73 3.55 3 6 33 14.61 3.86 1 -7 -33 1.75 3.52 1 -7 -33 6.74 6.02 1 -7 -33 -2.44 2.75 1 -7 -33 3.26 2.61 -1 7 33 2.14 3.00 -1 7 33 0.66 2.41 -1 7 33 -0.20 2.78 0 -7 -33 -2.28 1.91 0 -7 -33 -1.15 2.36 0 -7 -33 -1.60 3.18 0 7 33 2.21 2.28 0 7 33 4.93 2.68 0 7 33 4.84 2.22 -1 -7 -33 -3.10 2.42 -1 -7 -33 -2.52 2.86 -1 -7 -33 6.29 4.76 1 7 33 -2.00 2.45 1 7 33 0.08 1.90 1 7 33 -1.71 2.25 -2 -7 -33 -0.82 2.66 -2 -7 -33 14.46 4.75 -2 -7 -33 1.87 2.97 2 7 33 2.48 2.70 2 7 33 2.14 2.81 3 7 33 0.23 2.62 2 4 -34 7.18 4.25 2 4 -34 -0.95 2.57 2 4 -34 19.86 11.53 -2 -4 34 5.90 3.61 -2 -4 34 9.15 6.18 1 4 -34 37.70 14.90 -1 -4 34 8.32 5.20 -1 -4 34 -0.03 3.49 0 4 -34 1.75 2.44 0 4 -34 -0.21 3.38 0 -4 34 -0.75 2.73 -1 4 -34 6.92 3.13 1 -4 34 9.75 4.40 2 3 -34 11.62 3.58 2 3 -34 23.72 6.58 -2 -3 34 27.20 6.95 -2 -3 34 20.60 6.61 1 3 -34 3.89 2.85 1 3 -34 25.27 8.73 1 3 -34 2.09 3.82 -1 -3 34 17.52 5.28 -1 -3 34 7.10 4.40 0 3 -34 0.66 2.45 0 3 -34 3.13 3.38 0 3 -34 9.30 8.33 0 -3 34 3.72 3.42 -1 3 -34 44.77 6.36 -1 3 -34 53.55 6.74 -1 3 -34 40.34 9.84 1 -3 34 45.73 7.63 1 -3 34 55.53 8.04 -2 3 -34 2.68 2.77 2 -3 34 2.85 3.61 3 2 -34 0.21 2.05 3 2 -34 24.25 10.85 -3 -2 34 -0.22 2.40 -3 -2 34 12.99 4.12 2 2 -34 3.16 2.09 2 2 -34 3.15 3.73 -2 -2 34 0.20 2.97 -2 -2 34 3.78 3.14 1 2 -34 3.28 2.49 1 2 -34 7.88 3.69 -1 -2 34 7.88 3.99 -1 -2 34 7.52 4.49 0 2 -34 2.02 2.71 0 2 -34 0.57 1.77 0 -2 34 -2.81 2.26 0 -2 34 -0.52 3.17 -1 2 -34 -1.60 2.40 -1 2 -34 -4.92 5.99 -1 2 -34 -1.75 2.27 1 -2 34 -0.22 2.44 1 -2 34 4.41 2.88 -2 2 -34 -0.41 2.64 -2 2 -34 -2.18 2.03 -2 2 -34 2.23 4.88 2 -2 34 -1.92 3.42 2 -2 34 2.10 3.56 2 -2 34 4.94 2.98 3 1 -34 30.84 7.21 3 1 -34 35.74 12.23 3 1 -34 27.17 5.55 -3 -1 34 46.61 6.83 2 1 -34 18.43 8.29 -2 -1 34 10.15 3.80 -2 -1 34 8.64 3.78 1 1 -34 39.94 6.64 -1 -1 34 44.34 7.01 -1 -1 34 27.48 6.64 0 1 -34 5.90 3.12 0 1 -34 13.02 3.79 0 1 -34 20.42 7.39 0 -1 34 19.96 4.98 0 -1 34 9.62 4.01 -1 1 -34 -2.92 2.01 -1 1 -34 -0.99 1.89 1 -1 34 -1.99 2.11 1 -1 34 0.03 2.74 -2 1 -34 3.79 2.37 -2 1 -34 16.93 5.49 -2 1 -34 1.98 2.93 2 -1 34 8.17 4.33 2 -1 34 4.62 3.62 2 -1 34 7.23 3.10 -3 1 -34 8.52 2.38 -3 1 -34 3.41 2.64 3 -1 34 10.25 4.22 3 -1 34 5.32 2.07 3 0 -34 2.13 2.44 3 0 -34 4.12 3.12 -3 0 34 1.68 2.90 -3 0 34 7.97 2.94 2 0 -34 16.91 7.33 2 0 -34 3.75 2.71 -2 0 34 2.74 3.23 -2 0 34 2.43 2.73 1 0 -34 2.37 2.22 1 0 -34 4.94 3.24 1 0 -34 8.57 6.99 -1 0 34 6.58 3.54 -1 0 34 6.46 3.59 0 0 -34 17.12 6.82 0 0 -34 1.52 3.25 0 0 -34 2.55 2.56 0 0 34 2.35 2.79 0 0 34 -0.36 2.33 -1 0 -34 13.66 3.60 -1 0 -34 22.55 8.75 1 0 34 16.69 5.03 1 0 34 16.46 3.97 -2 0 -34 1.52 2.09 -2 0 -34 -2.18 2.75 -2 0 -34 9.84 5.54 2 0 34 2.22 2.49 2 0 34 0.80 3.19 -3 0 -34 4.70 3.26 -3 0 -34 3.63 2.80 -3 0 -34 -2.61 2.23 3 0 34 -1.65 2.69 3 -1 -34 0.62 2.04 3 -1 -34 -3.61 2.89 -3 1 34 4.12 1.90 -3 1 34 1.97 1.89 -3 1 34 10.13 3.26 2 -1 -34 26.07 7.87 2 -1 -34 4.31 2.69 -2 1 34 6.19 3.77 -2 1 34 5.53 3.10 -2 1 34 5.58 2.49 1 -1 -34 9.69 4.03 1 -1 -34 23.51 7.92 1 -1 -34 18.47 4.76 -1 1 34 25.00 5.69 -1 1 34 21.12 3.94 -1 1 34 11.90 4.29 0 -1 -34 0.03 2.56 0 -1 -34 2.24 2.66 0 -1 -34 6.27 5.54 0 1 34 3.27 2.75 0 1 34 3.26 2.72 -1 -1 -34 8.40 3.68 -1 -1 -34 7.18 2.88 1 1 34 7.79 3.26 1 1 34 16.78 3.96 1 1 34 9.87 3.77 -2 -1 -34 24.15 5.90 -2 -1 -34 26.55 4.41 -2 -1 -34 33.57 8.05 -2 -1 -34 18.84 5.19 2 1 34 32.98 6.61 2 1 34 35.28 4.50 2 1 34 29.49 5.94 -3 -1 -34 0.98 3.06 3 1 34 1.30 2.81 3 -2 -34 3.08 2.58 3 -2 -34 5.76 4.06 3 -2 -34 11.96 8.89 -3 2 34 6.00 4.03 -3 2 34 4.67 3.57 -3 2 34 4.79 2.26 2 -2 -34 2.80 2.63 2 -2 -34 22.74 8.92 -2 2 34 5.16 2.96 -2 2 34 2.55 2.09 -2 2 34 1.98 2.10 1 -2 -34 10.89 3.73 1 -2 -34 11.68 3.79 1 -2 -34 8.75 5.30 -1 2 34 7.19 3.03 -1 2 34 11.03 4.27 -1 2 34 7.43 3.34 0 -2 -34 8.95 5.97 0 -2 -34 2.69 2.67 0 -2 -34 1.52 3.68 0 2 34 2.54 3.00 0 2 34 4.09 2.42 0 2 34 7.12 3.29 -1 -2 -34 0.50 1.93 -1 -2 -34 1.31 2.35 -1 -2 -34 -2.79 1.80 1 2 34 -1.56 2.10 1 2 34 0.46 2.15 1 2 34 4.06 2.72 -2 -2 -34 3.91 2.51 -2 -2 -34 1.91 2.36 -2 -2 -34 -2.61 2.27 -2 -2 -34 3.48 4.35 2 2 34 4.10 2.17 2 2 34 0.45 2.38 -3 -2 -34 -3.15 2.18 3 2 34 -0.97 2.59 -3 3 34 9.56 2.68 2 -3 -34 26.24 5.23 2 -3 -34 36.22 10.33 2 -3 -34 25.42 6.12 -2 3 34 30.82 6.48 -2 3 34 26.61 6.25 1 -3 -34 19.94 6.72 1 -3 -34 7.69 3.57 1 -3 -34 5.02 3.29 1 -3 -34 5.58 3.35 -1 3 34 7.48 3.61 -1 3 34 6.38 3.82 -1 3 34 1.22 2.45 0 -3 -34 23.66 7.00 0 -3 -34 31.43 8.16 0 -3 -34 36.28 5.62 0 -3 -34 20.39 5.91 0 3 34 30.05 4.81 0 3 34 30.58 5.54 0 3 34 37.11 7.08 -1 -3 -34 3.50 2.58 -1 -3 -34 -1.98 3.68 -1 -3 -34 0.53 2.51 1 3 34 2.74 2.48 1 3 34 0.60 2.46 1 3 34 1.25 2.51 -2 -3 -34 -1.68 2.12 -2 -3 -34 3.23 2.58 -2 -3 -34 -0.02 3.11 -2 -3 -34 11.82 4.25 2 3 34 3.91 2.13 2 3 34 3.54 3.04 2 3 34 0.04 2.43 2 3 34 -0.92 2.24 -3 -3 -34 6.22 3.08 -3 -3 -34 3.87 3.04 3 3 34 11.29 4.87 2 -4 -34 0.89 1.90 2 -4 -34 14.61 7.26 2 -4 -34 -0.75 1.88 2 -4 -34 -1.23 2.85 -2 4 34 -0.09 2.34 -2 4 34 -0.59 2.42 -2 4 34 -3.56 3.01 1 -4 -34 7.80 3.34 1 -4 -34 5.65 3.24 1 -4 -34 3.11 2.61 1 -4 -34 0.80 5.19 -1 4 34 6.12 3.03 -1 4 34 0.57 2.63 -1 4 34 5.20 3.67 0 -4 -34 12.83 4.11 0 -4 -34 12.55 3.96 0 -4 -34 7.65 3.63 0 4 34 10.95 4.01 0 4 34 10.48 3.37 0 4 34 7.36 3.20 -1 -4 -34 13.92 4.57 -1 -4 -34 15.06 4.06 -1 -4 -34 7.35 5.25 -1 -4 -34 9.53 3.12 1 4 34 10.22 3.40 1 4 34 8.36 3.47 1 4 34 10.47 4.22 -2 -4 -34 17.48 5.08 -2 -4 -34 21.64 4.80 -2 -4 -34 15.75 4.83 -2 -4 -34 21.28 4.51 2 4 34 14.98 4.66 2 4 34 27.19 4.05 2 4 34 28.27 5.38 -3 -4 -34 7.60 5.05 -3 -4 -34 4.81 3.17 3 4 34 11.36 3.54 3 4 34 10.19 3.96 1 -5 -34 15.29 6.21 1 -5 -34 -1.71 2.46 1 -5 -34 -2.84 2.06 -1 5 34 10.13 3.78 -1 5 34 2.57 2.58 -1 5 34 1.49 2.79 0 -5 -34 12.94 4.21 0 -5 -34 6.42 3.56 0 -5 -34 6.83 3.02 0 5 34 7.97 3.65 0 5 34 6.24 3.56 0 5 34 13.61 4.60 -1 -5 -34 0.53 2.64 -1 -5 -34 1.89 2.35 -1 -5 -34 9.23 4.80 -1 -5 -34 2.13 3.87 1 5 34 -1.12 2.01 1 5 34 -1.06 2.60 1 5 34 -0.38 2.25 -2 -5 -34 15.07 5.04 -2 -5 -34 14.20 3.56 -2 -5 -34 5.50 3.36 2 5 34 15.69 5.02 2 5 34 12.27 3.13 -3 -5 -34 23.34 4.75 -3 -5 -34 8.43 3.99 3 5 34 19.23 5.02 3 5 34 18.72 5.25 0 -6 -34 5.05 2.79 0 -6 -34 14.76 5.66 0 -6 -34 4.25 3.18 0 -6 -34 7.39 3.89 0 6 34 9.19 3.78 0 6 34 9.31 4.16 0 6 34 10.28 5.50 -1 -6 -34 5.78 3.51 -1 -6 -34 1.36 2.28 -1 -6 -34 18.03 5.55 1 6 34 2.29 2.53 1 6 34 0.51 2.21 1 6 34 5.02 3.06 -2 -6 -34 -1.43 2.73 -2 -6 -34 -0.46 3.14 -2 -6 -34 9.82 4.17 -2 -6 -34 -3.09 2.41 2 6 34 1.37 2.35 2 6 34 2.07 2.96 2 6 34 -2.84 2.13 -2 -2 35 10.13 4.73 1 2 -35 37.40 10.67 1 2 -35 19.32 7.55 1 2 -35 19.59 4.72 -1 -2 35 24.62 6.50 0 2 -35 2.18 3.08 0 2 -35 -1.33 2.43 0 2 -35 21.11 9.71 0 -2 35 0.15 2.41 0 -2 35 -5.47 3.26 -1 2 -35 10.75 3.71 -1 2 -35 28.40 8.21 -1 2 -35 9.42 3.47 1 -2 35 12.67 4.47 1 -2 35 16.19 4.74 1 1 -35 -1.85 3.73 1 1 -35 2.62 2.48 1 1 -35 24.22 7.63 -1 -1 35 8.35 3.37 0 1 -35 28.67 5.09 0 1 -35 15.76 4.29 0 -1 35 22.08 6.12 0 -1 35 20.41 5.56 -1 1 -35 0.71 2.86 -1 1 -35 6.77 3.11 -1 1 -35 25.19 7.94 1 -1 35 6.23 3.40 1 -1 35 6.01 3.64 2 0 -35 0.07 7.56 2 0 -35 1.47 2.80 2 0 -35 1.53 2.27 -2 0 35 0.63 2.56 -2 0 35 -5.16 3.33 1 0 -35 -3.00 2.64 1 0 -35 -2.86 2.07 -1 0 35 0.53 2.40 -1 0 35 2.47 3.28 0 0 -35 -1.56 2.58 0 0 -35 4.34 2.01 0 0 35 2.67 3.45 0 0 35 0.89 2.76 -1 0 -35 15.64 4.03 -1 0 -35 12.48 3.52 1 0 35 10.86 3.70 1 0 35 18.51 4.72 -2 0 -35 -1.19 2.31 -2 0 -35 -3.16 1.99 2 0 35 0.02 3.92 2 0 35 -3.67 2.22 2 -1 -35 17.36 3.57 2 -1 -35 20.24 5.75 -2 1 35 18.57 5.83 -2 1 35 24.07 5.53 -2 1 35 24.92 3.80 1 -1 -35 43.09 6.51 1 -1 -35 41.00 9.83 1 -1 -35 44.56 7.00 -1 1 35 31.03 4.76 -1 1 35 36.46 7.50 -1 1 35 43.01 7.04 0 -1 -35 18.70 6.09 0 -1 -35 9.96 3.54 0 -1 -35 9.39 3.58 0 1 35 6.48 3.58 0 1 35 13.74 3.84 -1 -1 -35 24.79 5.19 -1 -1 -35 23.35 4.64 1 1 35 23.37 6.33 1 1 35 24.06 4.93 -2 -1 -35 0.06 2.26 -2 -1 -35 -0.19 3.90 -2 -1 -35 -2.27 2.19 2 1 35 2.49 2.27 2 1 35 2.61 2.60 2 -2 -35 -3.65 2.74 2 -2 -35 12.04 7.08 2 -2 -35 2.38 2.32 -2 2 35 5.63 2.03 -2 2 35 0.67 3.91 -2 2 35 2.48 2.63 1 -2 -35 0.65 2.26 1 -2 -35 0.98 3.13 -1 2 35 6.74 2.68 -1 2 35 4.39 3.69 -1 2 35 10.13 3.96 0 -2 -35 11.32 5.87 0 -2 -35 0.91 2.99 0 -2 -35 -2.89 2.42 0 2 35 5.38 2.88 0 2 35 -1.13 1.83 0 2 35 3.10 3.04 -1 -2 -35 0.64 2.66 -1 -2 -35 -0.33 2.19 -1 -2 -35 -3.61 1.69 1 2 35 -0.96 2.16 1 2 35 0.67 2.18 1 2 35 -1.13 2.37 -2 -2 -35 3.46 2.58 -2 -2 -35 4.06 2.55 2 2 35 4.08 2.75 2 2 35 4.36 3.62 1 -3 -35 5.24 2.09 1 -3 -35 -0.84 2.12 1 -3 -35 8.85 6.81 -1 3 35 1.50 2.86 -1 3 35 -3.30 2.32 -1 3 35 -2.27 2.03 0 -3 -35 -0.97 2.31 0 -3 -35 5.82 2.77 0 -3 -35 -3.70 2.46 0 3 35 0.93 2.69 0 3 35 0.18 2.08 0 3 35 4.41 2.73 -1 -3 -35 42.41 5.83 -1 -3 -35 26.28 6.33 -1 -3 -35 21.75 5.06 1 3 35 32.91 6.97 1 3 35 29.79 5.32 1 3 35 35.80 5.44 -2 -3 -35 4.17 3.15 -2 -3 -35 7.60 3.36 -2 -3 -35 7.50 3.12 2 3 35 5.78 3.35 2 3 35 6.12 3.18 2 3 35 10.02 3.09 1 -4 -35 14.39 7.03 1 -4 -35 2.35 3.41 1 -4 -35 -2.75 2.43 -1 4 35 0.90 2.93 -1 4 35 -0.20 2.47 -1 4 35 5.56 2.78 0 -4 -35 -4.11 2.29 0 -4 -35 -1.44 2.02 0 -4 -35 -2.20 1.60 0 4 35 -4.33 2.15 0 4 35 -0.69 2.52 -1 -4 -35 5.66 3.27 -1 -4 -35 2.61 2.71 -1 -4 -35 -0.23 2.06 1 4 35 3.80 2.99 1 4 35 -3.62 1.99 1 4 35 -2.83 2.54 -2 -4 -35 2.13 2.36 -2 -4 -35 6.06 2.80 -2 -4 -35 11.18 4.21 -2 -4 -35 7.13 3.06 2 4 35 7.02 3.53 2 4 35 6.90 4.02 2 4 35 8.51 2.88 1 5 35 6.05 3.28 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 65592 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.45253(5) 0.39921(3) 0.11284(2) 0.02986(12) Uani 1 1 d . U . . . P1 P 0.6225(3) 0.36160(19) 0.17543(9) 0.0188(5) Uani 1 1 d . . . . . C1 C 0.7330(11) 0.2320(7) 0.1758(3) 0.020(2) Uani 1 1 d . . . . . C2 C 0.8362(11) 0.1992(8) 0.2141(3) 0.021(2) Uani 1 1 d . . . . . H2 H 0.847612 0.244664 0.237179 0.025 Uiso 1 1 calc R U . . . C3 C 0.9211(11) 0.1015(7) 0.2187(3) 0.021(2) Uani 1 1 d . . . . . H3 H 0.990772 0.080418 0.244610 0.025 Uiso 1 1 calc R U . . . C4 C 0.9044(11) 0.0356(7) 0.1859(3) 0.023(2) Uani 1 1 d . . . . . H4 H 0.961297 -0.031708 0.189226 0.027 Uiso 1 1 calc R U . . . C5 C 0.8059(12) 0.0662(8) 0.1481(4) 0.026(2) Uani 1 1 d . . . . . H5 H 0.796496 0.019352 0.125542 0.031 Uiso 1 1 calc R U . . . C6 C 0.7181(10) 0.1650(7) 0.1416(3) 0.0170(19) Uani 1 1 d . . . . . C7 C 0.6175(11) 0.1862(7) 0.0976(3) 0.020(2) Uani 1 1 d . . . . . C8 C 0.4619(11) 0.1705(7) 0.0987(3) 0.021(2) Uani 1 1 d . . . . . C9 C 0.3823(11) 0.1788(7) 0.0555(4) 0.021(2) Uani 1 1 d . . . . . H9 H 0.277442 0.170242 0.055733 0.026 Uiso 1 1 calc R U . . . C10 C 0.4487(11) 0.1988(7) 0.0124(3) 0.021(2) Uani 1 1 d . . . . . C11 C 0.6012(11) 0.2106(8) 0.0125(4) 0.024(2) Uani 1 1 d . . . . . H11 H 0.648825 0.223994 -0.016604 0.028 Uiso 1 1 calc R U . . . C12 C 0.6878(11) 0.2036(7) 0.0543(3) 0.022(2) Uani 1 1 d . . . . . C13 C 0.3878(12) 0.1414(7) 0.1429(4) 0.025(2) Uani 1 1 d . . . . . H13 H 0.456285 0.149053 0.169853 0.030 Uiso 1 1 calc R U . . . C14 C 0.3733(14) 0.0315(9) 0.1440(4) 0.038(3) Uani 1 1 d . . . . . H14A H 0.304156 0.022559 0.118315 0.058 Uiso 1 1 calc R U . . . H14B H 0.329879 0.013077 0.174266 0.058 Uiso 1 1 calc R U . . . H14C H 0.476727 -0.011333 0.139982 0.058 Uiso 1 1 calc R U . . . C15 C 0.2248(11) 0.2079(9) 0.1504(4) 0.032(3) Uani 1 1 d . . . . . H15A H 0.152606 0.196396 0.126115 0.048 Uiso 1 1 calc R U . . . H15B H 0.232183 0.278485 0.148122 0.048 Uiso 1 1 calc R U . . . H15C H 0.186314 0.190973 0.181617 0.048 Uiso 1 1 calc R U . . . C16 C 0.3539(12) 0.1983(9) -0.0328(3) 0.029(2) Uani 1 1 d . . . . . H16 H 0.243643 0.232418 -0.026672 0.035 Uiso 1 1 calc R U . . . C17 C 0.3533(16) 0.0905(11) -0.0437(4) 0.052(4) Uani 1 1 d . . . . . H17A H 0.284624 0.090531 -0.070811 0.078 Uiso 1 1 calc R U . . . H17B H 0.315395 0.056037 -0.016238 0.078 Uiso 1 1 calc R U . . . H17C H 0.459585 0.055771 -0.051079 0.078 Uiso 1 1 calc R U . . . C18 C 0.410(2) 0.2537(15) -0.0746(5) 0.083(7) Uani 1 1 d . . . . . H18A H 0.521013 0.225332 -0.079853 0.125 Uiso 1 1 calc R U . . . H18B H 0.397245 0.324668 -0.068333 0.125 Uiso 1 1 calc R U . . . H18C H 0.349654 0.247330 -0.102630 0.125 Uiso 1 1 calc R U . . . C19 C 0.8584(10) 0.2085(7) 0.0499(3) 0.019(2) Uani 1 1 d . . . . . H19 H 0.897808 0.216701 0.082052 0.022 Uiso 1 1 calc R U . . . C20 C 0.8918(12) 0.2936(8) 0.0175(4) 0.029(2) Uani 1 1 d . . . . . H20A H 0.877326 0.279345 -0.015404 0.044 Uiso 1 1 calc R U . . . H20B H 0.999594 0.300430 0.022315 0.044 Uiso 1 1 calc R U . . . H20C H 0.820005 0.356126 0.024528 0.044 Uiso 1 1 calc R U . . . C21 C 0.9503(11) 0.1065(9) 0.0331(4) 0.031(3) Uani 1 1 d . . . . . H21A H 0.941565 0.052844 0.056835 0.047 Uiso 1 1 calc R U . . . H21B H 1.060417 0.109204 0.028978 0.047 Uiso 1 1 calc R U . . . H21C H 0.906620 0.093190 0.003091 0.047 Uiso 1 1 calc R U . . . C22 C 0.5110(11) 0.3793(7) 0.2326(3) 0.020(2) Uani 1 1 d . . . . . C23 C 0.4634(14) 0.2802(9) 0.2478(4) 0.037(3) Uani 1 1 d . . . . . H23A H 0.403906 0.260154 0.222356 0.055 Uiso 1 1 calc R U . . . H23B H 0.398730 0.289154 0.276146 0.055 Uiso 1 1 calc R U . . . H23C H 0.557252 0.228117 0.254744 0.055 Uiso 1 1 calc R U . . . C24 C 0.6035(11) 0.4076(8) 0.2736(4) 0.026(2) Uani 1 1 d . . . . . H24A H 0.695153 0.353959 0.280687 0.040 Uiso 1 1 calc R U . . . H24B H 0.537000 0.416881 0.301466 0.040 Uiso 1 1 calc R U . . . H24C H 0.637293 0.469974 0.264641 0.040 Uiso 1 1 calc R U . . . C25 C 0.3649(11) 0.4603(9) 0.2237(4) 0.035(3) Uani 1 1 d . . . . . H25A H 0.393684 0.520749 0.209310 0.053 Uiso 1 1 calc R U . . . H25B H 0.311823 0.475603 0.253594 0.053 Uiso 1 1 calc R U . . . H25C H 0.294918 0.436737 0.202281 0.053 Uiso 1 1 calc R U . . . C26 C 0.7634(11) 0.4475(7) 0.1673(3) 0.021(2) Uani 1 1 d . . . . . C27 C 0.8243(13) 0.4362(8) 0.1168(4) 0.028(2) Uani 1 1 d . . . . . H27A H 0.879658 0.366882 0.113449 0.042 Uiso 1 1 calc R U . . . H27B H 0.895966 0.481367 0.110197 0.042 Uiso 1 1 calc R U . . . H27C H 0.736364 0.453024 0.094560 0.042 Uiso 1 1 calc R U . . . C28 C 0.9071(11) 0.4227(8) 0.2010(4) 0.029(2) Uani 1 1 d . . . . . H28A H 0.871440 0.423548 0.233779 0.043 Uiso 1 1 calc R U . . . H28B H 0.971291 0.472733 0.195309 0.043 Uiso 1 1 calc R U . . . H28C H 0.969078 0.356126 0.195270 0.043 Uiso 1 1 calc R U . . . C29 C 0.6763(13) 0.5551(8) 0.1721(4) 0.032(3) Uani 1 1 d . . . . . H29A H 0.582834 0.569217 0.151961 0.049 Uiso 1 1 calc R U . . . H29B H 0.744344 0.600961 0.162461 0.049 Uiso 1 1 calc R U . . . H29C H 0.645540 0.564310 0.205028 0.049 Uiso 1 1 calc R U . . . C30 C 0.3568(17) 0.4646(16) 0.0437(5) 0.080(5) Uani 1 1 d . U . . . H30A H 0.357185 0.536329 0.036982 0.096 Uiso 1 1 calc R U . . . H30B H 0.390336 0.423616 0.016496 0.096 Uiso 1 1 calc R U . . . C31 C 0.2382(17) 0.4455(13) 0.0664(5) 0.064(4) Uani 1 1 d . U . . . H31A H 0.192479 0.390878 0.055124 0.077 Uiso 1 1 calc R U . . . H31B H 0.159206 0.504004 0.075685 0.077 Uiso 1 1 calc R U . . . Au2 Au 0.44060(4) 0.88163(3) 0.38767(2) 0.01875(10) Uani 1 1 d . . . . . P2 P 0.6040(3) 0.81001(18) 0.33039(8) 0.0166(5) Uani 1 1 d . . . . . C32 C 0.5618(11) 0.7496(7) 0.5131(3) 0.020(2) Uani 1 1 d . . . . . H32 H 0.608059 0.777214 0.537870 0.024 Uiso 1 1 calc R U . . . C33 C 0.8039(11) 0.6267(7) 0.3192(3) 0.019(2) Uani 1 1 d . . . . . H33 H 0.815260 0.655452 0.288437 0.023 Uiso 1 1 calc R U . . . C34 C 0.8873(11) 0.5309(8) 0.3309(4) 0.024(2) Uani 1 1 d . . . . . H34 H 0.958565 0.496433 0.309157 0.029 Uiso 1 1 calc R U . . . C35 C 0.8665(11) 0.4863(7) 0.3740(4) 0.023(2) Uani 1 1 d . . . . . H35 H 0.920652 0.419756 0.382208 0.028 Uiso 1 1 calc R U . . . C36 C 0.7650(10) 0.5392(8) 0.4060(4) 0.023(2) Uani 1 1 d . . . . . H36 H 0.750403 0.507254 0.435767 0.028 Uiso 1 1 calc R U . . . C37 C 0.6838(10) 0.6375(7) 0.3958(3) 0.0167(19) Uani 1 1 d . . . . . C38 C 0.7032(10) 0.6835(7) 0.3507(3) 0.017(2) Uani 1 1 d . . . . . C39 C 0.5816(10) 0.6826(6) 0.4358(3) 0.0139(18) Uani 1 1 d . . . . . C40 C 0.6497(10) 0.7216(7) 0.4733(3) 0.0171(19) Uani 1 1 d . . . . . C42 C 0.4086(10) 0.7384(7) 0.5178(3) 0.019(2) Uani 1 1 d . . . . . C43 C 0.3451(11) 0.6969(8) 0.4810(3) 0.022(2) Uani 1 1 d . . . . . H43 H 0.241144 0.687284 0.483790 0.026 Uiso 1 1 calc R U . . . C44 C 0.4276(11) 0.6689(7) 0.4402(3) 0.018(2) Uani 1 1 d . . . . . C45 C 0.8224(10) 0.7257(7) 0.4734(3) 0.019(2) Uani 1 1 d . . . . . H45 H 0.863514 0.714668 0.440781 0.023 Uiso 1 1 calc R U . . . C46 C 0.9116(10) 0.6402(7) 0.5070(4) 0.022(2) Uani 1 1 d . . . . . H46A H 0.870026 0.648387 0.538934 0.034 Uiso 1 1 calc R U . . . H46B H 1.022694 0.642255 0.507147 0.034 Uiso 1 1 calc R U . . . H46C H 0.898690 0.575736 0.496257 0.034 Uiso 1 1 calc R U . . . C47 C 0.8526(11) 0.8243(8) 0.4878(4) 0.024(2) Uani 1 1 d . . . . . H47A H 0.775503 0.879392 0.472636 0.036 Uiso 1 1 calc R U . . . H47B H 0.957722 0.830543 0.478084 0.036 Uiso 1 1 calc R U . . . H47C H 0.844117 0.826904 0.522159 0.036 Uiso 1 1 calc R U . . . C48 C 0.3123(12) 0.7668(8) 0.5619(3) 0.027(2) Uani 1 1 d . . . . . H48 H 0.217563 0.737241 0.559995 0.033 Uiso 1 1 calc R U . . . C49 C 0.2552(17) 0.8787(9) 0.5632(5) 0.050(4) Uani 1 1 d . . . . . H49A H 0.344378 0.910164 0.567474 0.076 Uiso 1 1 calc R U . . . H49B H 0.182911 0.893176 0.589562 0.076 Uiso 1 1 calc R U . . . H49C H 0.201369 0.905213 0.533561 0.076 Uiso 1 1 calc R U . . . C50 C 0.3957(13) 0.7242(12) 0.6072(4) 0.049(4) Uani 1 1 d . . . . . H50A H 0.422235 0.650991 0.607127 0.074 Uiso 1 1 calc R U . . . H50B H 0.327573 0.744185 0.633932 0.074 Uiso 1 1 calc R U . . . H50C H 0.491402 0.749771 0.609930 0.074 Uiso 1 1 calc R U . . . C51 C 0.3525(11) 0.6155(7) 0.4036(4) 0.023(2) Uani 1 1 d . . . . . H51 H 0.422971 0.603872 0.375840 0.027 Uiso 1 1 calc R U . . . C52 C 0.1934(11) 0.6796(9) 0.3872(4) 0.030(2) Uani 1 1 d . . . . . H52A H 0.124493 0.692414 0.414411 0.045 Uiso 1 1 calc R U . . . H52B H 0.146157 0.643729 0.364371 0.045 Uiso 1 1 calc R U . . . H52C H 0.208411 0.743357 0.372324 0.045 Uiso 1 1 calc R U . . . C53 C 0.3286(15) 0.5148(9) 0.4251(4) 0.038(3) Uani 1 1 d . . . . . H53A H 0.430310 0.471137 0.432765 0.057 Uiso 1 1 calc R U . . . H53B H 0.273486 0.483274 0.402383 0.057 Uiso 1 1 calc R U . . . H53C H 0.266688 0.525214 0.453878 0.057 Uiso 1 1 calc R U . . . C54 C 0.7550(11) 0.8876(7) 0.3200(3) 0.019(2) Uani 1 1 d . . . . . C55 C 0.6753(13) 0.9935(8) 0.3012(4) 0.029(2) Uani 1 1 d . . . . . H55A H 0.585744 1.018939 0.321104 0.043 Uiso 1 1 calc R U . . . H55B H 0.639553 0.991405 0.268770 0.043 Uiso 1 1 calc R U . . . H55C H 0.749829 1.037663 0.301882 0.043 Uiso 1 1 calc R U . . . C56 C 0.8900(11) 0.8467(8) 0.2876(3) 0.024(2) Uani 1 1 d . . . . . H56A H 0.962417 0.892374 0.285518 0.036 Uiso 1 1 calc R U . . . H56B H 0.849185 0.840677 0.256114 0.036 Uiso 1 1 calc R U . . . H56C H 0.945028 0.780613 0.300435 0.036 Uiso 1 1 calc R U . . . C57 C 0.8255(11) 0.8954(7) 0.3686(3) 0.019(2) Uani 1 1 d . . . . . H57A H 0.906217 0.935165 0.365310 0.029 Uiso 1 1 calc R U . . . H57B H 0.871874 0.828202 0.382137 0.029 Uiso 1 1 calc R U . . . H57C H 0.743269 0.927938 0.389487 0.029 Uiso 1 1 calc R U . . . C58 C 0.4872(11) 0.8045(7) 0.2756(3) 0.020(2) Uani 1 1 d . . . . . C59 C 0.3509(12) 0.8950(8) 0.2727(4) 0.027(2) Uani 1 1 d . . . . . H59A H 0.290011 0.895861 0.301762 0.041 Uiso 1 1 calc R U . . . H59B H 0.284064 0.890720 0.245698 0.041 Uiso 1 1 calc R U . . . H59C H 0.391215 0.956581 0.268788 0.041 Uiso 1 1 calc R U . . . C60 C 0.4176(12) 0.7093(8) 0.2807(4) 0.027(2) Uani 1 1 d . . . . . H60A H 0.502493 0.649774 0.282821 0.040 Uiso 1 1 calc R U . . . H60B H 0.352048 0.706967 0.253090 0.040 Uiso 1 1 calc R U . . . H60C H 0.354289 0.711053 0.309248 0.040 Uiso 1 1 calc R U . . . C61 C 0.5799(12) 0.8031(8) 0.2294(3) 0.029(2) Uani 1 1 d . . . . . H61A H 0.614018 0.866579 0.223996 0.043 Uiso 1 1 calc R U . . . H61B H 0.513393 0.794111 0.203093 0.043 Uiso 1 1 calc R U . . . H61C H 0.671420 0.747705 0.231711 0.043 Uiso 1 1 calc R U . . . C62 C 0.3550(12) 0.9770(8) 0.4475(4) 0.029(2) Uani 1 1 d . U . . . H62A H 0.393355 0.949462 0.479351 0.035 Uiso 1 1 calc R U . . . H62B H 0.353329 1.049377 0.442214 0.035 Uiso 1 1 calc R U . . . C63 C 0.2302(12) 0.9454(8) 0.4311(4) 0.030(2) Uani 1 1 d . U . . . H63A H 0.148111 0.997126 0.414808 0.035 Uiso 1 1 calc R U . . . H63B H 0.188195 0.897067 0.451998 0.035 Uiso 1 1 calc R U . . . Sb1 Sb 0.08076(8) 0.73089(5) 0.14440(3) 0.02823(17) Uani 1 1 d . . . . . F1 F 0.2766(9) 0.6523(7) 0.1325(4) 0.082(3) Uani 1 1 d . . . . . F2 F -0.1176(7) 0.8076(5) 0.1561(2) 0.0419(17) Uani 1 1 d . . . . . F3 F 0.1716(8) 0.8074(5) 0.1831(3) 0.0502(19) Uani 1 1 d . . . . . F4 F 0.1017(10) 0.8168(6) 0.0931(3) 0.058(2) Uani 1 1 d . . . . . F5 F -0.0113(8) 0.6530(6) 0.1056(3) 0.059(2) Uani 1 1 d . . . . . F6 F 0.0571(11) 0.6458(7) 0.1957(3) 0.075(3) Uani 1 1 d . . . . . Sb2 Sb 0.12906(7) 0.19884(5) 0.33766(2) 0.02062(15) Uani 1 1 d . . . . . F7 F 0.3251(7) 0.1299(5) 0.3592(3) 0.055(2) Uani 1 1 d . . . . . F8 F -0.0670(8) 0.2673(5) 0.3174(3) 0.0473(19) Uani 1 1 d . . . . . F9 F 0.1980(7) 0.3194(5) 0.3376(2) 0.0350(15) Uani 1 1 d . . . . . F10 F 0.1881(9) 0.1820(6) 0.2753(2) 0.052(2) Uani 1 1 d . . . . . F11 F 0.0567(7) 0.0787(5) 0.3390(2) 0.0385(16) Uani 1 1 d . . . . . F12 F 0.0680(9) 0.2120(6) 0.4004(2) 0.051(2) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0236(2) 0.0341(3) 0.0295(2) 0.00291(18) -0.00730(17) -0.00194(18) P1 0.0135(11) 0.0211(13) 0.0212(13) -0.0048(10) -0.0001(9) -0.0015(10) C1 0.020(5) 0.024(5) 0.016(5) 0.000(4) 0.001(4) -0.004(4) C2 0.021(5) 0.025(6) 0.017(5) -0.004(4) 0.002(4) -0.006(4) C3 0.022(5) 0.023(5) 0.019(5) -0.001(4) -0.003(4) -0.007(4) C4 0.025(5) 0.014(5) 0.027(5) 0.002(4) -0.002(4) -0.001(4) C5 0.026(5) 0.025(6) 0.028(6) -0.003(4) 0.001(4) -0.007(4) C6 0.011(4) 0.016(5) 0.022(5) 0.000(4) 0.001(4) 0.000(4) C7 0.016(5) 0.018(5) 0.024(5) -0.007(4) -0.002(4) 0.001(4) C8 0.024(5) 0.015(5) 0.021(5) -0.001(4) 0.006(4) 0.005(4) C9 0.011(4) 0.018(5) 0.034(6) -0.001(4) -0.006(4) -0.001(4) C10 0.016(5) 0.024(6) 0.023(5) -0.001(4) -0.005(4) -0.005(4) C11 0.017(5) 0.028(6) 0.023(5) -0.002(4) 0.000(4) 0.002(4) C12 0.025(5) 0.019(5) 0.020(5) -0.003(4) -0.002(4) -0.003(4) C13 0.032(6) 0.016(5) 0.026(5) -0.006(4) 0.002(4) -0.001(4) C14 0.043(7) 0.041(7) 0.030(6) 0.001(5) 0.005(5) -0.008(6) C15 0.016(5) 0.049(7) 0.032(6) 0.003(5) 0.004(4) -0.008(5) C16 0.023(5) 0.045(7) 0.021(5) 0.003(5) -0.008(4) -0.012(5) C17 0.058(9) 0.060(9) 0.034(7) -0.008(6) -0.021(6) 0.000(7) C18 0.094(12) 0.133(16) 0.043(8) 0.059(10) -0.038(8) -0.087(12) C19 0.014(4) 0.026(5) 0.017(5) -0.009(4) 0.000(4) -0.005(4) C20 0.029(6) 0.039(7) 0.024(5) -0.007(5) 0.001(4) -0.014(5) C21 0.014(5) 0.043(7) 0.036(6) -0.020(5) 0.003(4) -0.001(5) C22 0.019(5) 0.021(5) 0.020(5) -0.003(4) 0.004(4) -0.006(4) C23 0.038(7) 0.041(7) 0.037(7) -0.008(5) 0.015(5) -0.022(6) C24 0.021(5) 0.025(6) 0.031(6) -0.007(5) 0.001(4) 0.002(4) C25 0.015(5) 0.047(7) 0.039(6) -0.018(6) 0.007(4) 0.009(5) C26 0.016(5) 0.017(5) 0.029(5) -0.001(4) 0.004(4) -0.004(4) C27 0.035(6) 0.021(6) 0.029(6) 0.000(4) 0.007(5) -0.009(5) C28 0.019(5) 0.029(6) 0.041(6) -0.013(5) 0.001(4) -0.009(4) C29 0.032(6) 0.023(6) 0.039(6) -0.005(5) 0.006(5) 0.002(5) C30 0.044(8) 0.132(15) 0.048(8) 0.031(9) -0.024(6) 0.007(9) C31 0.046(7) 0.082(11) 0.059(9) 0.018(8) -0.036(6) -0.008(8) Au2 0.01828(19) 0.0166(2) 0.01969(19) -0.00321(14) 0.00272(14) 0.00069(14) P2 0.0170(12) 0.0148(12) 0.0168(12) -0.0023(10) 0.0012(9) -0.0004(9) C32 0.017(5) 0.020(5) 0.024(5) -0.004(4) 0.008(4) -0.005(4) C33 0.021(5) 0.016(5) 0.019(5) -0.003(4) 0.000(4) -0.003(4) C34 0.014(5) 0.026(6) 0.030(6) -0.013(5) 0.002(4) 0.009(4) C35 0.028(5) 0.005(5) 0.034(6) -0.005(4) 0.000(4) 0.006(4) C36 0.012(5) 0.032(6) 0.026(5) -0.001(4) -0.001(4) -0.006(4) C37 0.013(4) 0.020(5) 0.018(5) -0.006(4) 0.001(4) -0.003(4) C38 0.009(4) 0.021(5) 0.021(5) -0.006(4) -0.001(3) -0.003(4) C39 0.014(4) 0.003(4) 0.023(5) 0.005(4) 0.000(4) 0.000(3) C40 0.015(5) 0.015(5) 0.018(5) -0.001(4) 0.003(4) 0.001(4) C42 0.015(5) 0.015(5) 0.026(5) 0.003(4) 0.006(4) 0.003(4) C43 0.016(5) 0.031(6) 0.020(5) 0.001(4) 0.004(4) -0.010(4) C44 0.021(5) 0.009(5) 0.023(5) 0.000(4) 0.002(4) -0.003(4) C45 0.014(5) 0.021(5) 0.021(5) -0.006(4) 0.001(4) -0.001(4) C46 0.011(4) 0.023(5) 0.034(6) -0.002(4) 0.008(4) -0.004(4) C47 0.019(5) 0.024(6) 0.032(6) -0.011(4) 0.002(4) -0.006(4) C48 0.025(5) 0.035(6) 0.020(5) -0.003(5) 0.008(4) -0.001(5) C49 0.080(10) 0.025(7) 0.048(8) -0.016(6) 0.035(7) -0.012(6) C50 0.023(6) 0.083(11) 0.035(7) -0.008(7) 0.009(5) 0.005(6) C51 0.017(5) 0.014(5) 0.036(6) -0.004(4) 0.004(4) 0.000(4) C52 0.018(5) 0.039(7) 0.033(6) -0.007(5) 0.000(4) -0.005(5) C53 0.052(8) 0.029(7) 0.039(7) -0.003(5) 0.002(6) -0.021(6) C54 0.028(5) 0.009(5) 0.023(5) -0.003(4) 0.004(4) -0.008(4) C55 0.034(6) 0.021(6) 0.028(6) 0.008(4) 0.001(5) -0.002(5) C56 0.020(5) 0.028(6) 0.026(5) 0.002(4) 0.005(4) -0.012(4) C57 0.024(5) 0.007(5) 0.027(5) 0.001(4) 0.000(4) -0.005(4) C58 0.021(5) 0.019(5) 0.019(5) 0.001(4) -0.005(4) -0.002(4) C59 0.031(6) 0.027(6) 0.022(5) 0.000(4) -0.006(4) -0.005(5) C60 0.029(6) 0.028(6) 0.022(5) -0.005(4) 0.000(4) -0.005(5) C61 0.031(6) 0.028(6) 0.021(5) -0.005(4) -0.001(4) 0.008(5) C62 0.035(6) 0.026(6) 0.023(5) -0.015(4) 0.010(4) 0.005(5) C63 0.028(5) 0.027(6) 0.031(6) -0.006(5) 0.015(4) 0.002(4) Sb1 0.0239(4) 0.0217(4) 0.0390(4) -0.0034(3) -0.0003(3) -0.0040(3) F1 0.035(4) 0.057(6) 0.149(10) -0.013(6) 0.013(5) 0.002(4) F2 0.028(3) 0.038(4) 0.058(4) -0.022(3) -0.001(3) 0.002(3) F3 0.050(4) 0.045(4) 0.058(5) -0.009(4) -0.024(4) -0.014(4) F4 0.077(6) 0.062(5) 0.038(4) 0.007(4) 0.000(4) -0.026(4) F5 0.044(4) 0.051(5) 0.090(6) -0.045(4) 0.014(4) -0.018(4) F6 0.079(6) 0.057(6) 0.087(7) 0.032(5) -0.002(5) -0.017(5) Sb2 0.0174(3) 0.0234(4) 0.0198(3) -0.0025(3) 0.0017(2) -0.0011(3) F7 0.019(3) 0.036(4) 0.105(7) 0.008(4) -0.017(4) 0.004(3) F8 0.032(4) 0.044(4) 0.056(4) -0.005(3) -0.020(3) 0.015(3) F9 0.038(4) 0.026(3) 0.043(4) -0.010(3) 0.002(3) -0.009(3) F10 0.075(5) 0.065(5) 0.032(4) -0.030(4) 0.029(4) -0.047(4) F11 0.032(3) 0.050(4) 0.040(4) 0.002(3) 0.001(3) -0.026(3) F12 0.072(5) 0.074(6) 0.017(3) -0.009(3) 0.009(3) -0.034(4) 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' Au Au -2.0133 8.8022 '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' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C30 Au1 P1 158.7(5) . . ? C30 Au1 C31 33.4(5) . . ? C31 Au1 P1 164.8(4) . . ? C1 P1 Au1 111.4(3) . . ? C1 P1 C22 108.7(4) . . ? C1 P1 C26 108.4(4) . . ? C22 P1 Au1 109.8(3) . . ? C26 P1 Au1 106.2(3) . . ? C26 P1 C22 112.3(4) . . ? C2 C1 P1 116.2(7) . . ? C6 C1 P1 124.4(7) . . ? C6 C1 C2 119.3(9) . . ? C1 C2 H2 119.6 . . ? C3 C2 C1 120.9(9) . . ? C3 C2 H2 119.6 . . ? C2 C3 H3 120.1 . . ? C4 C3 C2 119.8(9) . . ? C4 C3 H3 120.1 . . ? C3 C4 H4 119.9 . . ? C3 C4 C5 120.2(9) . . ? C5 C4 H4 119.9 . . ? C4 C5 H5 118.9 . . ? C4 C5 C6 122.2(9) . . ? C6 C5 H5 118.9 . . ? C1 C6 C5 117.6(8) . . ? C1 C6 C7 127.3(8) . . ? C5 C6 C7 115.1(8) . . ? C8 C7 C6 120.2(9) . . ? C12 C7 C6 118.8(8) . . ? C12 C7 C8 120.0(8) . . ? C7 C8 C13 122.3(9) . . ? C9 C8 C7 117.3(9) . . ? C9 C8 C13 120.4(9) . . ? C8 C9 H9 118.3 . . ? C10 C9 C8 123.4(9) . . ? C10 C9 H9 118.3 . . ? C9 C10 C16 118.5(9) . . ? C11 C10 C9 117.8(9) . . ? C11 C10 C16 123.5(9) . . ? C10 C11 H11 119.0 . . ? C10 C11 C12 121.9(10) . . ? C12 C11 H11 119.0 . . ? C7 C12 C19 122.9(8) . . ? C11 C12 C7 119.5(9) . . ? C11 C12 C19 117.4(9) . . ? C8 C13 H13 108.0 . . ? C8 C13 C14 111.1(8) . . ? C8 C13 C15 112.7(8) . . ? C14 C13 H13 108.0 . . ? C14 C13 C15 109.0(9) . . ? C15 C13 H13 108.0 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C10 C16 H16 107.6 . . ? C17 C16 C10 109.7(9) . . ? C17 C16 H16 107.6 . . ? C18 C16 C10 113.3(9) . . ? C18 C16 H16 107.6 . . ? C18 C16 C17 110.8(12) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C12 C19 H19 107.7 . . ? C12 C19 C20 115.3(8) . . ? C12 C19 C21 108.4(8) . . ? C20 C19 H19 107.7 . . ? C20 C19 C21 109.9(8) . . ? C21 C19 H19 107.7 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 P1 108.1(7) . . ? C24 C22 P1 114.6(7) . . ? C24 C22 C23 107.5(9) . . ? C25 C22 P1 108.4(7) . . ? C25 C22 C23 109.1(9) . . ? C25 C22 C24 108.9(8) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 P1 105.9(7) . . ? C27 C26 C28 107.5(8) . . ? C28 C26 P1 115.0(7) . . ? C29 C26 P1 109.2(7) . . ? C29 C26 C27 109.2(8) . . ? C29 C26 C28 109.8(8) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? Au1 C30 H30A 115.9 . . ? Au1 C30 H30B 115.9 . . ? H30A C30 H30B 112.9 . . ? C31 C30 Au1 75.7(9) . . ? C31 C30 H30A 115.9 . . ? C31 C30 H30B 115.9 . . ? Au1 C31 H31A 116.5 . . ? Au1 C31 H31B 116.5 . . ? C30 C31 Au1 70.9(8) . . ? C30 C31 H31A 116.5 . . ? C30 C31 H31B 116.5 . . ? H31A C31 H31B 113.5 . . ? C62 Au2 P2 159.2(3) . . ? C62 Au2 C63 35.0(4) . . ? C63 Au2 P2 164.8(3) . . ? C38 P2 Au2 110.1(3) . . ? C38 P2 C54 108.3(4) . . ? C38 P2 C58 109.5(4) . . ? C54 P2 Au2 107.4(3) . . ? C54 P2 C58 112.2(4) . . ? C58 P2 Au2 109.4(3) . . ? C40 C32 H32 119.0 . . ? C42 C32 H32 119.0 . . ? C42 C32 C40 122.0(9) . . ? C34 C33 H33 118.5 . . ? C34 C33 C38 123.0(9) . . ? C38 C33 H33 118.5 . . ? C33 C34 H34 120.3 . . ? C35 C34 C33 119.4(9) . . ? C35 C34 H34 120.3 . . ? C34 C35 H35 120.3 . . ? C34 C35 C36 119.4(9) . . ? C36 C35 H35 120.3 . . ? C35 C36 H36 118.7 . . ? C35 C36 C37 122.5(9) . . ? C37 C36 H36 118.7 . . ? C36 C37 C38 118.2(8) . . ? C36 C37 C39 114.3(8) . . ? C38 C37 C39 127.5(8) . . ? C33 C38 P2 117.9(7) . . ? C33 C38 C37 117.4(8) . . ? C37 C38 P2 124.7(7) . . ? C40 C39 C37 119.6(8) . . ? C44 C39 C37 120.3(8) . . ? C44 C39 C40 119.1(8) . . ? C32 C40 C39 119.7(9) . . ? C32 C40 C45 118.6(8) . . ? C39 C40 C45 121.5(8) . . ? C32 C42 C43 117.4(9) . . ? C32 C42 C48 122.4(9) . . ? C43 C42 C48 120.2(9) . . ? C42 C43 H43 118.6 . . ? C42 C43 C44 122.8(9) . . ? C44 C43 H43 118.6 . . ? C39 C44 C51 122.1(8) . . ? C43 C44 C39 118.9(9) . . ? C43 C44 C51 118.7(8) . . ? C40 C45 H45 108.4 . . ? C40 C45 C46 109.0(8) . . ? C46 C45 H45 108.4 . . ? C47 C45 C40 113.4(8) . . ? C47 C45 H45 108.4 . . ? C47 C45 C46 109.3(8) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46B 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C42 C48 H48 106.8 . . ? C49 C48 C42 112.0(9) . . ? C49 C48 H48 106.8 . . ? C50 C48 C42 113.5(9) . . ? C50 C48 H48 106.8 . . ? C50 C48 C49 110.4(10) . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C48 C50 H50A 109.5 . . ? C48 C50 H50B 109.5 . . ? C48 C50 H50C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C44 C51 H51 109.1 . . ? C44 C51 C52 110.6(8) . . ? C52 C51 H51 109.1 . . ? C53 C51 C44 109.9(9) . . ? C53 C51 H51 109.1 . . ? C53 C51 C52 109.1(9) . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C55 C54 P2 109.4(7) . . ? C55 C54 C57 108.0(8) . . ? C56 C54 P2 116.8(6) . . ? C56 C54 C55 109.2(8) . . ? C56 C54 C57 107.2(8) . . ? C57 C54 P2 105.8(6) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C54 C57 H57A 109.5 . . ? C54 C57 H57B 109.5 . . ? C54 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C59 C58 P2 108.3(6) . . ? C59 C58 C60 107.5(8) . . ? C59 C58 C61 108.9(8) . . ? C60 C58 P2 108.3(6) . . ? C61 C58 P2 114.8(7) . . ? C61 C58 C60 108.8(8) . . ? C58 C59 H59A 109.5 . . ? C58 C59 H59B 109.5 . . ? C58 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C58 C60 H60A 109.5 . . ? C58 C60 H60B 109.5 . . ? C58 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C58 C61 H61A 109.5 . . ? C58 C61 H61B 109.5 . . ? C58 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? Au2 C62 H62A 116.2 . . ? Au2 C62 H62B 116.2 . . ? H62A C62 H62B 113.2 . . ? C63 C62 Au2 73.4(6) . . ? C63 C62 H62A 116.2 . . ? C63 C62 H62B 116.2 . . ? Au2 C63 H63A 116.4 . . ? Au2 C63 H63B 116.4 . . ? C62 C63 Au2 71.6(6) . . ? C62 C63 H63A 116.4 . . ? C62 C63 H63B 116.4 . . ? H63A C63 H63B 113.4 . . ? F1 Sb1 F2 178.9(4) . . ? F1 Sb1 F5 89.7(4) . . ? F2 Sb1 F5 89.3(3) . . ? F3 Sb1 F1 90.3(4) . . ? F3 Sb1 F2 90.7(3) . . ? F3 Sb1 F5 179.6(4) . . ? F4 Sb1 F1 90.3(4) . . ? F4 Sb1 F2 90.2(4) . . ? F4 Sb1 F3 90.2(3) . . ? F4 Sb1 F5 90.2(4) . . ? F6 Sb1 F1 90.4(4) . . ? F6 Sb1 F2 89.1(4) . . ? F6 Sb1 F3 90.0(4) . . ? F6 Sb1 F4 179.3(4) . . ? F6 Sb1 F5 89.6(4) . . ? F7 Sb2 F9 89.6(3) . . ? F7 Sb2 F11 90.8(3) . . ? F7 Sb2 F12 88.5(4) . . ? F8 Sb2 F7 179.0(4) . . ? F8 Sb2 F9 90.5(3) . . ? F8 Sb2 F10 89.6(4) . . ? F8 Sb2 F11 89.0(3) . . ? F8 Sb2 F12 90.5(3) . . ? F9 Sb2 F11 178.6(3) . . ? F10 Sb2 F7 91.4(4) . . ? F10 Sb2 F9 91.7(3) . . ? F10 Sb2 F11 89.7(3) . . ? F10 Sb2 F12 178.2(3) . . ? F12 Sb2 F9 90.1(3) . . ? F12 Sb2 F11 88.6(3) . . ? 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 Au1 P1 2.289(2) . ? Au1 C30 2.201(13) . ? Au1 C31 2.257(12) . ? P1 C1 1.832(10) . ? P1 C22 1.893(9) . ? P1 C26 1.881(10) . ? C1 C2 1.410(13) . ? C1 C6 1.401(13) . ? C2 H2 0.9500 . ? C2 C3 1.385(14) . ? C3 H3 0.9500 . ? C3 C4 1.367(13) . ? C4 H4 0.9500 . ? C4 C5 1.369(14) . ? C5 H5 0.9500 . ? C5 C6 1.409(14) . ? C6 C7 1.511(13) . ? C7 C8 1.424(14) . ? C7 C12 1.404(14) . ? C8 C9 1.402(13) . ? C8 C13 1.481(14) . ? C9 H9 0.9500 . ? C9 C10 1.390(14) . ? C10 C11 1.380(13) . ? C10 C16 1.536(13) . ? C11 H11 0.9500 . ? C11 C12 1.398(13) . ? C12 C19 1.515(13) . ? C13 H13 1.0000 . ? C13 C14 1.535(15) . ? C13 C15 1.545(14) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16 1.0000 . ? C16 C17 1.527(17) . ? C16 C18 1.507(16) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19 1.0000 . ? C19 C20 1.516(14) . ? C19 C21 1.558(13) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.539(15) . ? C22 C24 1.536(13) . ? C22 C25 1.517(13) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.532(14) . ? C26 C28 1.554(13) . ? C26 C29 1.524(14) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 C31 1.28(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? Au2 P2 2.289(2) . ? Au2 C62 2.237(9) . ? Au2 C63 2.261(9) . ? P2 C38 1.826(10) . ? P2 C54 1.876(10) . ? P2 C58 1.882(9) . ? C32 H32 0.9500 . ? C32 C40 1.392(13) . ? C32 C42 1.387(13) . ? C33 H33 0.9500 . ? C33 C34 1.382(13) . ? C33 C38 1.403(12) . ? C34 H34 0.9500 . ? C34 C35 1.363(15) . ? C35 H35 0.9500 . ? C35 C36 1.392(13) . ? C36 H36 0.9500 . ? C36 C37 1.396(14) . ? C37 C38 1.419(13) . ? C37 C39 1.521(12) . ? C39 C40 1.411(13) . ? C39 C44 1.405(13) . ? C40 C45 1.527(12) . ? C42 C43 1.392(13) . ? C42 C48 1.531(13) . ? C43 H43 0.9500 . ? C43 C44 1.393(13) . ? C44 C51 1.532(13) . ? C45 H45 1.0000 . ? C45 C46 1.542(13) . ? C45 C47 1.510(13) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48 1.0000 . ? C48 C49 1.510(15) . ? C48 C50 1.506(15) . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51 1.0000 . ? C51 C52 1.540(13) . ? C51 C53 1.528(15) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 C55 1.534(13) . ? C54 C56 1.526(13) . ? C54 C57 1.536(13) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 C59 1.527(13) . ? C58 C60 1.550(14) . ? C58 C61 1.538(14) . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C62 C63 1.353(15) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? Sb1 F1 1.864(8) . ? Sb1 F2 1.871(6) . ? Sb1 F3 1.856(6) . ? Sb1 F4 1.850(7) . ? Sb1 F5 1.876(7) . ? Sb1 F6 1.848(8) . ? Sb2 F7 1.864(6) . ? Sb2 F8 1.852(6) . ? Sb2 F9 1.873(6) . ? Sb2 F10 1.857(6) . ? Sb2 F11 1.881(6) . ? Sb2 F12 1.866(6) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Au1 P1 C1 C2 -177.1(6) . . . . ? Au1 P1 C1 C6 1.2(9) . . . . ? Au1 P1 C22 C23 88.8(7) . . . . ? Au1 P1 C22 C24 -151.3(6) . . . . ? Au1 P1 C22 C25 -29.3(8) . . . . ? Au1 P1 C26 C27 -51.2(7) . . . . ? Au1 P1 C26 C28 -169.8(6) . . . . ? Au1 P1 C26 C29 66.2(7) . . . . ? P1 C1 C2 C3 177.6(8) . . . . ? P1 C1 C6 C5 -177.0(7) . . . . ? P1 C1 C6 C7 3.3(15) . . . . ? C1 P1 C22 C23 -33.3(8) . . . . ? C1 P1 C22 C24 86.6(8) . . . . ? C1 P1 C22 C25 -151.4(7) . . . . ? C1 P1 C26 C27 68.5(7) . . . . ? C1 P1 C26 C28 -50.0(8) . . . . ? C1 P1 C26 C29 -174.0(7) . . . . ? C1 C2 C3 C4 -0.4(15) . . . . ? C1 C6 C7 C8 -91.0(13) . . . . ? C1 C6 C7 C12 100.5(12) . . . . ? C2 C1 C6 C5 1.3(14) . . . . ? C2 C1 C6 C7 -178.4(9) . . . . ? C2 C3 C4 C5 1.0(15) . . . . ? C3 C4 C5 C6 -0.4(16) . . . . ? C4 C5 C6 C1 -0.8(15) . . . . ? C4 C5 C6 C7 179.0(9) . . . . ? C5 C6 C7 C8 89.2(11) . . . . ? C5 C6 C7 C12 -79.3(12) . . . . ? C6 C1 C2 C3 -0.8(14) . . . . ? C6 C7 C8 C9 -171.7(8) . . . . ? C6 C7 C8 C13 5.1(14) . . . . ? C6 C7 C12 C11 171.9(9) . . . . ? C6 C7 C12 C19 -4.0(14) . . . . ? C7 C8 C9 C10 1.6(14) . . . . ? C7 C8 C13 C14 -107.2(11) . . . . ? C7 C8 C13 C15 130.2(10) . . . . ? C7 C12 C19 C20 -135.7(10) . . . . ? C7 C12 C19 C21 100.7(11) . . . . ? C8 C7 C12 C11 3.4(14) . . . . ? C8 C7 C12 C19 -172.5(9) . . . . ? C8 C9 C10 C11 0.3(15) . . . . ? C8 C9 C10 C16 175.5(9) . . . . ? C9 C8 C13 C14 69.5(12) . . . . ? C9 C8 C13 C15 -53.1(12) . . . . ? C9 C10 C11 C12 -0.4(15) . . . . ? C9 C10 C16 C17 -75.3(12) . . . . ? C9 C10 C16 C18 160.3(12) . . . . ? C10 C11 C12 C7 -1.5(15) . . . . ? C10 C11 C12 C19 174.6(9) . . . . ? C11 C10 C16 C17 99.6(12) . . . . ? C11 C10 C16 C18 -24.8(17) . . . . ? C11 C12 C19 C20 48.3(12) . . . . ? C11 C12 C19 C21 -75.2(11) . . . . ? C12 C7 C8 C9 -3.4(14) . . . . ? C12 C7 C8 C13 173.4(9) . . . . ? C13 C8 C9 C10 -175.3(9) . . . . ? C16 C10 C11 C12 -175.3(10) . . . . ? C22 P1 C1 C2 -55.9(9) . . . . ? C22 P1 C1 C6 122.4(8) . . . . ? C22 P1 C26 C27 -171.3(6) . . . . ? C22 P1 C26 C28 70.1(8) . . . . ? C22 P1 C26 C29 -53.9(8) . . . . ? C26 P1 C1 C2 66.4(8) . . . . ? C26 P1 C1 C6 -115.3(9) . . . . ? C26 P1 C22 C23 -153.2(7) . . . . ? C26 P1 C22 C24 -33.3(9) . . . . ? C26 P1 C22 C25 88.6(8) . . . . ? Au2 P2 C38 C33 177.6(6) . . . . ? Au2 P2 C38 C37 -1.3(9) . . . . ? Au2 P2 C54 C55 -63.1(7) . . . . ? Au2 P2 C54 C56 172.3(6) . . . . ? Au2 P2 C54 C57 53.0(6) . . . . ? Au2 P2 C58 C59 32.4(8) . . . . ? Au2 P2 C58 C60 -83.9(6) . . . . ? Au2 P2 C58 C61 154.3(6) . . . . ? C32 C40 C45 C46 71.7(11) . . . . ? C32 C40 C45 C47 -50.3(12) . . . . ? C32 C42 C43 C44 -1.3(15) . . . . ? C32 C42 C48 C49 76.4(13) . . . . ? C32 C42 C48 C50 -49.5(14) . . . . ? C33 C34 C35 C36 -1.9(15) . . . . ? C34 C33 C38 P2 178.8(8) . . . . ? C34 C33 C38 C37 -2.3(14) . . . . ? C34 C35 C36 C37 -0.7(15) . . . . ? C35 C36 C37 C38 1.8(14) . . . . ? C35 C36 C37 C39 -178.8(9) . . . . ? C36 C37 C38 P2 178.5(7) . . . . ? C36 C37 C38 C33 -0.3(13) . . . . ? C36 C37 C39 C40 80.8(11) . . . . ? C36 C37 C39 C44 -87.2(10) . . . . ? C37 C39 C40 C32 -170.8(9) . . . . ? C37 C39 C40 C45 3.8(13) . . . . ? C37 C39 C44 C43 169.9(9) . . . . ? C37 C39 C44 C51 -4.5(13) . . . . ? C38 P2 C54 C55 178.1(6) . . . . ? C38 P2 C54 C56 53.4(8) . . . . ? C38 P2 C54 C57 -65.8(7) . . . . ? C38 P2 C58 C59 153.1(7) . . . . ? C38 P2 C58 C60 36.8(8) . . . . ? C38 P2 C58 C61 -85.0(8) . . . . ? C38 C33 C34 C35 3.4(15) . . . . ? C38 C37 C39 C40 -99.8(11) . . . . ? C38 C37 C39 C44 92.1(12) . . . . ? C39 C37 C38 P2 -0.8(13) . . . . ? C39 C37 C38 C33 -179.7(8) . . . . ? C39 C40 C45 C46 -103.0(10) . . . . ? C39 C40 C45 C47 135.1(9) . . . . ? C39 C44 C51 C52 -128.7(10) . . . . ? C39 C44 C51 C53 110.8(10) . . . . ? C40 C32 C42 C43 0.5(15) . . . . ? C40 C32 C42 C48 178.6(9) . . . . ? C40 C39 C44 C43 1.8(13) . . . . ? C40 C39 C44 C51 -172.6(8) . . . . ? C42 C32 C40 C39 1.4(15) . . . . ? C42 C32 C40 C45 -173.3(9) . . . . ? C42 C43 C44 C39 0.2(15) . . . . ? C42 C43 C44 C51 174.8(9) . . . . ? C43 C42 C48 C49 -105.6(12) . . . . ? C43 C42 C48 C50 128.5(11) . . . . ? C43 C44 C51 C52 56.9(12) . . . . ? C43 C44 C51 C53 -63.6(11) . . . . ? C44 C39 C40 C32 -2.5(13) . . . . ? C44 C39 C40 C45 172.0(8) . . . . ? C48 C42 C43 C44 -179.4(9) . . . . ? C54 P2 C38 C33 -65.3(8) . . . . ? C54 P2 C38 C37 115.8(8) . . . . ? C54 P2 C58 C59 -86.6(8) . . . . ? C54 P2 C58 C60 157.1(6) . . . . ? C54 P2 C58 C61 35.3(8) . . . . ? C58 P2 C38 C33 57.3(8) . . . . ? C58 P2 C38 C37 -121.5(8) . . . . ? C58 P2 C54 C55 57.1(8) . . . . ? C58 P2 C54 C56 -67.5(8) . . . . ? C58 P2 C54 C57 173.2(6) . . . . ?