#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:00:48 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257289 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557238.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_1557238 loop_ _publ_author_name 'Navarro, Miquel' 'Toledo, Alberto' 'Mallet-Ladeira, Sonia' 'Sosa Carrizo, E. Daiann' 'Miqueu, Karinne' 'Bourissou, Didier' _publ_section_title ; Versatility and adaptative behaviour of the P^N chelating ligand MeDalphos within gold(i) \p complexes ; _journal_issue 10 _journal_name_full 'Chemical Science' _journal_page_first 2750 _journal_page_last 2758 _journal_paper_doi 10.1039/C9SC06398F _journal_volume 11 _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_moiety 'C28 H34 Au B10 P2, F6 Sb, C H2 Cl2' _chemical_formula_sum 'C29 H36 Au B10 Cl2 F6 P2 Sb' _chemical_formula_weight 1058.25 _space_group_IT_number 7 _space_group_name_Hall 'P -2yac' _space_group_name_H-M_alt 'P 1 n 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _atom_sites_solution_hydrogens mixed _audit_update_record ; 2019-11-25 deposited with the CCDC. 2020-01-31 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.633(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.0221(4) _cell_length_b 13.3021(5) _cell_length_c 14.7578(6) _cell_measurement_reflns_used 9888 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 72.23 _cell_measurement_theta_min 3.32 _cell_volume 1957.94(13) _computing_cell_refinement SAINT _computing_data_collection APEX2 _computing_data_reduction SAINT _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 193(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method 'omega scans' _diffrn_radiation_monochromator multilayer _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0395 _diffrn_reflns_av_unetI/netI 0.0294 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 33142 _diffrn_reflns_point_group_measured_fraction_full 0.869 _diffrn_reflns_point_group_measured_fraction_max 0.865 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.227 _diffrn_reflns_theta_min 3.322 _diffrn_source_type 'Incoatec microfocus sealed tube' _exptl_absorpt_coefficient_mu 14.88 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.3761 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS(Bruker AXS Inc.)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.795 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1016 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.939 _refine_diff_density_min -1.174 _refine_diff_density_rms 0.103 _refine_ls_abs_structure_details ; Flack x determined using 2613 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.034(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 475 _refine_ls_number_reflns 6696 _refine_ls_number_restraints 20 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0325 _refine_ls_R_factor_gt 0.0308 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+1.6876P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0755 _refine_ls_wR_factor_ref 0.0767 _reflns_Friedel_coverage 0.729 _reflns_Friedel_fraction_full 0.739 _reflns_Friedel_fraction_max 0.731 _reflns_number_gt 6473 _reflns_number_total 6696 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc06398f2.cif _cod_data_source_block MNB443 _cod_depositor_comments ;Adding full bibliography for 1557234--1557239.cif. Adding full bibliography for 1557234--1557239.cif. ; _cod_original_sg_symbol_H-M 'P n' _cod_database_code 1557238 _shelx_res_file ; TITL MNB443_b.res in Pn shelx.res created by SHELXL-2018/3 at 10:51:04 on 26-Jul-2019 CELL 1.54178 10.0221 13.3021 14.7578 90.000 95.633 90.000 ZERR 2.00 0.0004 0.0005 0.0006 0.000 0.002 0.000 LATT -1 SYMM 1/2 + X, - Y, 1/2 + Z SFAC C H AU F P SB B CL UNIT 58 72 2 12 4 2 20 4 MERG 2 SIMU 0.005 CL1 C29 CL2 SADI C2 H2A C2 H2B C1 H1A C1 H1B FMAP 2 PLAN 20 SIZE 0.040 0.160 0.180 ACTA BOND $H L.S. 4 TEMP -80.15 WGHT 0.052000 1.687600 FVAR 0.35002 C1 1 0.367155 0.825214 0.309205 11.00000 0.04925 0.03296 = 0.02369 0.00931 -0.00389 0.00040 C2 1 0.362390 0.726356 0.284354 11.00000 0.04265 0.05122 = 0.02309 -0.00146 0.00344 0.00351 AFIX 2 H2A 2 0.269099 0.685357 0.268553 11.00000 -1.20000 AFIX 0 C3 1 0.535075 0.735879 0.647035 11.00000 0.02892 0.02420 = 0.02761 -0.00096 0.00168 0.00122 C4 1 0.527548 0.610926 0.618271 11.00000 0.02218 0.02439 = 0.02758 0.00059 -0.00179 0.00220 C5 1 0.542567 0.934323 0.567546 11.00000 0.03361 0.02543 = 0.02755 0.00514 0.00226 0.00099 C6 1 0.641934 0.930189 0.507366 11.00000 0.04153 0.03320 = 0.03553 -0.00328 0.00644 0.00007 AFIX 43 H6 2 0.646076 0.874507 0.467430 11.00000 -1.20000 AFIX 0 C7 1 0.733097 1.006582 0.506220 11.00000 0.03497 0.04870 = 0.04698 0.00395 0.01256 -0.00530 AFIX 43 H7 2 0.802407 1.001965 0.466881 11.00000 -1.20000 AFIX 0 C8 1 0.726617 1.090326 0.561015 11.00000 0.03933 0.03664 = 0.05458 -0.00265 0.00042 -0.01496 AFIX 43 H8 2 0.789599 1.143434 0.558840 11.00000 -1.20000 AFIX 0 C9 1 0.626057 1.095283 0.619391 11.00000 0.04702 0.03343 = 0.05584 -0.01272 0.00116 -0.00780 AFIX 43 H9 2 0.619743 1.152381 0.657400 11.00000 -1.20000 AFIX 0 C10 1 0.535528 1.017696 0.622319 11.00000 0.03889 0.03111 = 0.04449 -0.01023 0.00373 0.00208 AFIX 43 H10 2 0.467382 1.021712 0.662606 11.00000 -1.20000 AFIX 0 C11 1 0.284949 0.856587 0.624844 11.00000 0.02557 0.02489 = 0.03410 -0.00290 0.00265 0.00253 C12 1 0.286034 0.900416 0.711539 11.00000 0.03193 0.03907 = 0.03178 -0.00650 0.00226 0.00112 AFIX 43 H12 2 0.368878 0.916463 0.745345 11.00000 -1.20000 AFIX 0 C13 1 0.167639 0.920034 0.747369 11.00000 0.04099 0.04976 = 0.04498 -0.02218 0.01095 -0.00341 AFIX 43 H13 2 0.169281 0.948398 0.806546 11.00000 -1.20000 AFIX 0 C14 1 0.045373 0.899059 0.698445 11.00000 0.03869 0.06686 = 0.06478 -0.02286 0.01646 -0.00660 AFIX 43 H14 2 -0.036242 0.914847 0.722987 11.00000 -1.20000 AFIX 0 C15 1 0.043906 0.855297 0.614314 11.00000 0.03304 0.05998 = 0.06057 -0.01892 0.00160 -0.00157 AFIX 43 H15 2 -0.039517 0.838452 0.581647 11.00000 -1.20000 AFIX 0 C16 1 0.162133 0.835102 0.575893 11.00000 0.03009 0.03908 = 0.03708 -0.00872 -0.00444 0.00212 AFIX 43 H16 2 0.159326 0.806824 0.516625 11.00000 -1.20000 AFIX 0 C17 1 0.512835 0.480333 0.459433 11.00000 0.02673 0.02532 = 0.03324 -0.00145 -0.00458 0.00165 C18 1 0.603132 0.510834 0.399551 11.00000 0.05297 0.02105 = 0.05565 0.00551 0.02334 -0.00024 AFIX 43 H18 2 0.612020 0.580163 0.385907 11.00000 -1.20000 AFIX 0 C19 1 0.680564 0.440098 0.359522 11.00000 0.06526 0.04252 = 0.05934 -0.00034 0.03865 0.00286 AFIX 43 H19 2 0.744326 0.460906 0.319782 11.00000 -1.20000 AFIX 0 C20 1 0.664326 0.339399 0.377822 11.00000 0.06301 0.03156 = 0.08103 -0.00624 0.02636 0.01333 AFIX 43 H20 2 0.715147 0.290374 0.349406 11.00000 -1.20000 AFIX 0 C21 1 0.575046 0.310416 0.436863 11.00000 0.05993 0.02545 = 0.06430 -0.00178 0.01460 0.00234 AFIX 43 H21 2 0.565429 0.240994 0.449864 11.00000 -1.20000 AFIX 0 C22 1 0.498216 0.380025 0.478201 11.00000 0.04100 0.02957 = 0.04625 0.00642 0.00567 0.00210 AFIX 43 H22 2 0.436207 0.358729 0.519002 11.00000 -1.20000 AFIX 0 C23 1 0.262752 0.529160 0.541370 11.00000 0.02256 0.03448 = 0.02195 -0.00049 0.00170 -0.00292 C24 1 0.251701 0.449281 0.600495 11.00000 0.02945 0.04838 = 0.04292 0.02192 0.00003 -0.00303 AFIX 43 H24 2 0.330396 0.417732 0.628248 11.00000 -1.20000 AFIX 0 C25 1 0.126312 0.414915 0.619541 11.00000 0.03736 0.05303 = 0.05518 0.01941 0.00787 -0.00530 AFIX 43 H25 2 0.119622 0.362258 0.662347 11.00000 -1.20000 AFIX 0 C26 1 0.010827 0.457741 0.575845 11.00000 0.02688 0.04955 = 0.07360 0.00119 0.01716 -0.00507 AFIX 43 H26 2 -0.074809 0.431962 0.586087 11.00000 -1.20000 AFIX 0 C27 1 0.021148 0.537797 0.517580 11.00000 0.02676 0.04621 = 0.04470 0.00280 -0.00155 0.00539 AFIX 43 H27 2 -0.057667 0.569066 0.489692 11.00000 -1.20000 AFIX 0 C28 1 0.145696 0.572695 0.499613 11.00000 0.03327 0.02916 = 0.03391 -0.00307 -0.00248 0.00098 AFIX 43 H28 2 0.151761 0.626953 0.458361 11.00000 -1.20000 AFIX 0 AU1 3 0.395041 0.734220 0.432105 11.00000 0.02547 0.02351 = 0.02078 0.00055 0.00177 0.00112 F1 4 1.058427 0.750305 0.325223 11.00000 0.03187 0.09489 = 0.08051 0.01331 0.00972 0.00870 F2 4 0.877025 0.768248 0.441945 11.00000 0.07602 0.06864 = 0.03043 -0.00418 0.01822 -0.01157 F3 4 0.689368 0.794685 0.307134 11.00000 0.02823 0.13851 = 0.09746 -0.01471 -0.00125 0.01263 F4 4 0.871430 0.775273 0.188510 11.00000 0.08973 0.08631 = 0.03275 0.00354 0.01037 -0.02397 F5 4 0.904958 0.910453 0.319707 11.00000 0.11347 0.03329 = 0.08002 0.00828 0.00316 -0.00332 F6 4 0.839882 0.634683 0.310255 11.00000 0.10470 0.03954 = 0.07211 -0.01102 0.03512 -0.02661 P1 5 0.434078 0.825049 0.570427 11.00000 0.02591 0.02340 = 0.02356 -0.00162 -0.00007 0.00138 P2 5 0.419960 0.579025 0.510515 11.00000 0.02314 0.02256 = 0.02376 -0.00005 0.00224 0.00000 SB1 6 0.874075 0.772340 0.315124 11.00000 0.02896 0.02942 = 0.03003 0.00037 0.00422 -0.00144 B1 7 0.667708 0.680783 0.600024 11.00000 0.02049 0.03367 = 0.03599 -0.00217 -0.00193 0.00098 AFIX 153 H1 2 0.696298 0.700575 0.530740 11.00000 -1.20000 AFIX 0 B2 7 0.452137 0.653288 0.710494 11.00000 0.03364 0.03866 = 0.02221 -0.00171 0.00098 0.00375 AFIX 153 H2 2 0.340872 0.654890 0.713233 11.00000 -1.20000 AFIX 0 B3 7 0.694249 0.765639 0.693840 11.00000 0.03883 0.03393 = 0.03296 -0.00639 -0.00814 -0.00063 AFIX 153 H3 2 0.743191 0.840645 0.687366 11.00000 -1.20000 AFIX 0 B4 7 0.560238 0.747146 0.762654 11.00000 0.04607 0.04554 = 0.02406 -0.00277 -0.00303 0.00454 AFIX 153 H4 2 0.520217 0.810785 0.801671 11.00000 -1.20000 AFIX 0 B5 7 0.679827 0.555768 0.643433 11.00000 0.02748 0.03854 = 0.04176 -0.00083 -0.00148 0.00726 AFIX 153 H5 2 0.719035 0.492551 0.603495 11.00000 -1.20000 AFIX 0 B6 7 0.547642 0.538999 0.712852 11.00000 0.04868 0.03298 = 0.03051 0.00654 -0.00862 0.00183 AFIX 153 H6A 2 0.499346 0.463679 0.718863 11.00000 -1.20000 AFIX 0 B7 7 0.787838 0.651237 0.692968 11.00000 0.03366 0.04085 = 0.05666 -0.00406 -0.00957 0.00629 AFIX 153 H7A 2 0.898081 0.650627 0.685884 11.00000 -1.20000 AFIX 0 B8 7 0.569558 0.623462 0.806595 11.00000 0.05733 0.04965 = 0.02954 0.01089 -0.00548 0.00231 AFIX 153 H8A 2 0.535674 0.604444 0.874631 11.00000 -1.20000 AFIX 0 B9 7 0.717294 0.692510 0.795961 11.00000 0.05757 0.05071 = 0.04996 -0.00208 -0.01514 0.00792 AFIX 153 H9A 2 0.782104 0.719202 0.857398 11.00000 -1.20000 AFIX 0 B10 7 0.709213 0.564506 0.765149 11.00000 0.05014 0.04363 = 0.04162 0.00974 -0.01875 0.00168 AFIX 153 H10A 2 0.769005 0.506644 0.806640 11.00000 -1.20000 AFIX 0 CL1 8 0.256372 0.050487 0.423947 11.00000 0.19928 0.08311 = 0.08643 -0.00149 -0.00633 0.05882 C29 1 0.218994 0.122743 0.513286 11.00000 0.14110 0.14569 = 0.10894 -0.03618 0.00045 0.04692 AFIX 23 H29A 2 0.244383 0.084744 0.570048 11.00000 -1.20000 H29B 2 0.276148 0.183543 0.514912 11.00000 -1.20000 AFIX 0 CL2 8 0.060498 0.159669 0.514328 11.00000 0.10356 0.24193 = 0.16633 -0.03681 0.04067 0.00142 H1A 2 0.282231 0.874258 0.314167 11.00000 0.03363 H1B 2 0.455092 0.865152 0.292504 11.00000 0.06727 H2B 2 0.429033 0.672918 0.256494 11.00000 0.05103 HKLF 4 REM MNB443_b.res in Pn REM wR2 = 0.0767, GooF = S = 1.036, Restrained GooF = 1.055 for all data REM R1 = 0.0308 for 6473 Fo > 4sig(Fo) and 0.0325 for all 6696 data REM 475 parameters refined using 20 restraints END WGHT 0.0519 1.6949 REM Highest difference peak 0.939, deepest hole -1.174, 1-sigma level 0.103 Q1 1 0.0872 0.1176 0.5793 11.00000 0.05 0.94 Q2 1 0.0907 0.2043 0.5144 11.00000 0.05 0.54 Q3 1 0.4583 0.7253 0.4606 11.00000 0.05 0.54 Q4 1 0.6846 0.6222 0.6698 11.00000 0.05 0.47 Q5 1 0.2092 0.8850 0.7905 11.00000 0.05 0.43 Q6 1 0.1399 0.0319 0.4203 11.00000 0.05 0.41 Q7 1 0.7390 0.1768 0.3581 11.00000 0.05 0.39 Q8 1 0.6931 0.6983 0.7375 11.00000 0.05 0.39 Q9 1 0.3330 0.7322 0.4036 11.00000 0.05 0.37 Q10 1 0.6012 0.7200 0.4279 11.00000 0.05 0.36 Q11 1 0.5252 0.8384 0.3841 11.00000 0.05 0.36 Q12 1 0.4224 0.7222 0.3814 11.00000 0.05 0.34 Q13 1 0.5921 0.7789 0.4712 11.00000 0.05 0.34 Q14 1 0.6830 0.7445 0.2968 11.00000 0.05 0.33 Q15 1 0.6351 0.7510 0.4010 11.00000 0.05 0.32 Q16 1 0.1863 0.7548 0.4614 11.00000 0.05 0.32 Q17 1 0.7041 0.8572 0.5189 11.00000 0.05 0.31 Q18 1 0.5759 0.7349 0.3766 11.00000 0.05 0.31 Q19 1 0.2068 0.7454 0.4876 11.00000 0.05 0.30 Q20 1 0.3597 0.7281 0.4834 11.00000 0.05 0.30 ; _shelx_res_checksum 91468 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z+1/2' 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 C1 C 0.3672(11) 0.8252(8) 0.3092(6) 0.036(2) Uani 1 1 d D . C2 C 0.3624(12) 0.7264(8) 0.2844(7) 0.039(2) Uani 1 1 d D . H2A H 0.269(8) 0.685(8) 0.269(8) 0.047 Uiso 1 1 d D U C3 C 0.5351(9) 0.7359(5) 0.6470(6) 0.0270(16) Uani 1 1 d . . C4 C 0.5275(8) 0.6109(5) 0.6183(5) 0.0250(15) Uani 1 1 d . . C5 C 0.5426(8) 0.9343(6) 0.5675(5) 0.0289(16) Uani 1 1 d . . C6 C 0.6419(9) 0.9302(6) 0.5074(6) 0.0366(18) Uani 1 1 d . . H6 H 0.646076 0.874507 0.46743 0.044 Uiso 1 1 calc R U C7 C 0.7331(10) 1.0066(8) 0.5062(7) 0.043(2) Uani 1 1 d . . H7 H 0.802407 1.001965 0.466881 0.052 Uiso 1 1 calc R U C8 C 0.7266(10) 1.0903(7) 0.5610(7) 0.044(2) Uani 1 1 d . . H8 H 0.789599 1.143434 0.55884 0.053 Uiso 1 1 calc R U C9 C 0.6261(11) 1.0953(7) 0.6194(7) 0.046(2) Uani 1 1 d . . H9 H 0.619743 1.152381 0.6574 0.055 Uiso 1 1 calc R U C10 C 0.5355(10) 1.0177(7) 0.6223(6) 0.0382(19) Uani 1 1 d . . H10 H 0.467382 1.021712 0.662606 0.046 Uiso 1 1 calc R U C11 C 0.2849(8) 0.8566(6) 0.6248(5) 0.0282(16) Uani 1 1 d . . C12 C 0.2860(9) 0.9004(7) 0.7115(6) 0.0343(18) Uani 1 1 d . . H12 H 0.368878 0.916463 0.745345 0.041 Uiso 1 1 calc R U C13 C 0.1676(10) 0.9200(8) 0.7474(7) 0.045(2) Uani 1 1 d . . H13 H 0.169281 0.948398 0.806546 0.054 Uiso 1 1 calc R U C14 C 0.0454(11) 0.8991(9) 0.6984(8) 0.056(3) Uani 1 1 d . . H14 H -0.036242 0.914847 0.722987 0.067 Uiso 1 1 calc R U C15 C 0.0439(10) 0.8553(9) 0.6143(8) 0.051(2) Uani 1 1 d . . H15 H -0.039517 0.838452 0.581647 0.062 Uiso 1 1 calc R U C16 C 0.1621(9) 0.8351(7) 0.5759(6) 0.0359(18) Uani 1 1 d . . H16 H 0.159326 0.806824 0.516625 0.043 Uiso 1 1 calc R U C17 C 0.5128(8) 0.4803(6) 0.4594(5) 0.0289(16) Uani 1 1 d . . C18 C 0.6031(11) 0.5108(6) 0.3996(7) 0.042(2) Uani 1 1 d . . H18 H 0.61202 0.580163 0.385907 0.05 Uiso 1 1 calc R U C19 C 0.6806(13) 0.4401(8) 0.3595(8) 0.054(3) Uani 1 1 d . . H19 H 0.744326 0.460906 0.319782 0.064 Uiso 1 1 calc R U C20 C 0.6643(13) 0.3394(8) 0.3778(9) 0.057(3) Uani 1 1 d . . H20 H 0.715147 0.290374 0.349406 0.069 Uiso 1 1 calc R U C21 C 0.5750(12) 0.3104(7) 0.4369(8) 0.049(2) Uani 1 1 d . . H21 H 0.565429 0.240994 0.449864 0.059 Uiso 1 1 calc R U C22 C 0.4982(10) 0.3800(6) 0.4782(7) 0.0388(19) Uani 1 1 d . . H22 H 0.436207 0.358729 0.519002 0.047 Uiso 1 1 calc R U C23 C 0.2628(8) 0.5292(6) 0.5414(5) 0.0264(15) Uani 1 1 d . . C24 C 0.2517(9) 0.4493(7) 0.6005(6) 0.040(2) Uani 1 1 d . . H24 H 0.330396 0.417732 0.628248 0.049 Uiso 1 1 calc R U C25 C 0.1263(10) 0.4149(8) 0.6195(7) 0.048(2) Uani 1 1 d . . H25 H 0.119622 0.362258 0.662347 0.058 Uiso 1 1 calc R U C26 C 0.0108(10) 0.4577(8) 0.5758(8) 0.049(2) Uani 1 1 d . . H26 H -0.074809 0.431962 0.586087 0.059 Uiso 1 1 calc R U C27 C 0.0211(9) 0.5378(7) 0.5176(7) 0.0396(19) Uani 1 1 d . . H27 H -0.057667 0.569066 0.489692 0.047 Uiso 1 1 calc R U C28 C 0.1457(9) 0.5727(6) 0.4996(6) 0.0325(17) Uani 1 1 d . . H28 H 0.151761 0.626953 0.458361 0.039 Uiso 1 1 calc R U Au1 Au 0.39504(2) 0.73422(2) 0.43211(2) 0.02329(9) Uani 1 1 d . . F1 F 1.0584(7) 0.7503(6) 0.3252(6) 0.069(2) Uani 1 1 d . . F2 F 0.8770(11) 0.7682(5) 0.4419(5) 0.058(2) Uani 1 1 d . . F3 F 0.6894(7) 0.7947(8) 0.3071(7) 0.089(3) Uani 1 1 d . . F4 F 0.8714(10) 0.7753(6) 0.1885(5) 0.069(2) Uani 1 1 d . . F5 F 0.9050(10) 0.9105(5) 0.3197(6) 0.076(2) Uani 1 1 d . . F6 F 0.8399(9) 0.6347(5) 0.3103(5) 0.070(2) Uani 1 1 d . . P1 P 0.4341(2) 0.82505(17) 0.57043(14) 0.0245(4) Uani 1 1 d . . P2 P 0.41996(19) 0.57903(13) 0.51052(13) 0.0232(4) Uani 1 1 d . . Sb1 Sb 0.87407(6) 0.77234(4) 0.31512(4) 0.02938(14) Uani 1 1 d . . B1 B 0.6677(9) 0.6808(7) 0.6000(7) 0.0304(18) Uani 1 1 d . . H1 H 0.696298 0.700575 0.53074 0.036 Uiso 1 1 calc R U B2 B 0.4521(10) 0.6533(7) 0.7105(6) 0.0316(18) Uani 1 1 d . . H2 H 0.340872 0.65489 0.713233 0.038 Uiso 1 1 calc R U B3 B 0.6942(12) 0.7656(7) 0.6938(7) 0.036(2) Uani 1 1 d . . H3 H 0.743191 0.840645 0.687366 0.043 Uiso 1 1 calc R U B4 B 0.5602(13) 0.7471(8) 0.7627(7) 0.039(2) Uani 1 1 d . . H4 H 0.520217 0.810785 0.801671 0.047 Uiso 1 1 calc R U B5 B 0.6798(10) 0.5558(8) 0.6434(7) 0.036(2) Uani 1 1 d . . H5 H 0.719035 0.492551 0.603495 0.044 Uiso 1 1 calc R U B6 B 0.5476(11) 0.5390(8) 0.7129(7) 0.038(2) Uani 1 1 d . . H6A H 0.499346 0.463679 0.718863 0.046 Uiso 1 1 calc R U B7 B 0.7878(11) 0.6512(8) 0.6930(8) 0.045(3) Uani 1 1 d . . H7A H 0.898081 0.650627 0.685884 0.054 Uiso 1 1 calc R U B8 B 0.5696(13) 0.6235(9) 0.8066(7) 0.046(3) Uani 1 1 d . . H8A H 0.535674 0.604444 0.874631 0.055 Uiso 1 1 calc R U B9 B 0.7173(14) 0.6925(10) 0.7960(9) 0.054(3) Uani 1 1 d . . H9A H 0.782104 0.719202 0.857398 0.065 Uiso 1 1 calc R U B10 B 0.7092(12) 0.5645(9) 0.7651(8) 0.047(3) Uani 1 1 d . . H10A H 0.769005 0.506644 0.80664 0.056 Uiso 1 1 calc R U Cl1 Cl 0.2564(7) 0.0505(4) 0.4239(3) 0.124(2) Uani 1 1 d . U C29 C 0.219(2) 0.123(2) 0.5133(15) 0.133(5) Uani 1 1 d . U H29A H 0.244383 0.084744 0.570048 0.159 Uiso 1 1 calc R U H29B H 0.276148 0.183543 0.514912 0.159 Uiso 1 1 calc R U Cl2 Cl 0.0605(7) 0.1597(8) 0.5143(6) 0.169(3) Uani 1 1 d . U H1A H 0.282(8) 0.874(7) 0.314(6) 0.03(2) Uiso 1 1 d D . H1B H 0.455(9) 0.865(9) 0.293(8) 0.07(4) Uiso 1 1 d D . H2B H 0.429(10) 0.673(7) 0.256(7) 0.05(3) Uiso 1 1 d D . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.049(6) 0.033(4) 0.024(4) 0.009(3) -0.004(4) 0.000(4) C2 0.043(6) 0.051(6) 0.023(4) -0.001(4) 0.003(4) 0.004(4) C3 0.029(4) 0.024(4) 0.028(4) -0.001(3) 0.002(3) 0.001(3) C4 0.022(4) 0.024(3) 0.028(4) 0.001(3) -0.002(3) 0.002(3) C5 0.034(4) 0.025(4) 0.028(4) 0.005(3) 0.002(3) 0.001(3) C6 0.042(5) 0.033(4) 0.036(4) -0.003(3) 0.006(4) 0.000(4) C7 0.035(5) 0.049(5) 0.047(5) 0.004(4) 0.013(4) -0.005(4) C8 0.039(5) 0.037(5) 0.055(6) -0.003(4) 0.000(4) -0.015(4) C9 0.047(6) 0.033(4) 0.056(6) -0.013(4) 0.001(5) -0.008(4) C10 0.039(5) 0.031(4) 0.044(5) -0.010(4) 0.004(4) 0.002(4) C11 0.026(4) 0.025(3) 0.034(4) -0.003(3) 0.003(3) 0.003(3) C12 0.032(4) 0.039(4) 0.032(4) -0.006(3) 0.002(3) 0.001(3) C13 0.041(5) 0.050(5) 0.045(5) -0.022(4) 0.011(4) -0.003(4) C14 0.039(6) 0.067(7) 0.065(7) -0.023(6) 0.016(5) -0.007(5) C15 0.033(5) 0.060(6) 0.061(6) -0.019(5) 0.002(4) -0.002(4) C16 0.030(4) 0.039(4) 0.037(4) -0.009(3) -0.004(3) 0.002(3) C17 0.027(4) 0.025(4) 0.033(4) -0.001(3) -0.005(3) 0.002(3) C18 0.053(6) 0.021(4) 0.056(6) 0.006(4) 0.023(5) 0.000(4) C19 0.065(7) 0.043(5) 0.059(6) 0.000(5) 0.039(6) 0.003(5) C20 0.063(7) 0.032(5) 0.081(8) -0.006(5) 0.026(6) 0.013(5) C21 0.060(7) 0.025(4) 0.064(6) -0.002(4) 0.015(5) 0.002(4) C22 0.041(5) 0.030(4) 0.046(5) 0.006(4) 0.006(4) 0.002(4) C23 0.023(4) 0.034(4) 0.022(3) 0.000(3) 0.002(3) -0.003(3) C24 0.029(4) 0.048(5) 0.043(5) 0.022(4) 0.000(4) -0.003(4) C25 0.037(5) 0.053(6) 0.055(6) 0.019(5) 0.008(4) -0.005(4) C26 0.027(5) 0.050(5) 0.074(7) 0.001(5) 0.017(5) -0.005(4) C27 0.027(4) 0.046(5) 0.045(5) 0.003(4) -0.002(4) 0.005(4) C28 0.033(4) 0.029(4) 0.034(4) -0.003(3) -0.002(3) 0.001(3) Au1 0.02547(15) 0.02351(13) 0.02078(13) 0.00055(18) 0.00177(10) 0.00112(18) F1 0.032(4) 0.095(5) 0.081(5) 0.013(4) 0.010(3) 0.009(3) F2 0.076(7) 0.069(4) 0.030(4) -0.004(3) 0.018(3) -0.012(4) F3 0.028(4) 0.139(8) 0.097(6) -0.015(6) -0.001(4) 0.013(4) F4 0.090(6) 0.086(5) 0.033(3) 0.004(3) 0.010(3) -0.024(4) F5 0.113(6) 0.033(3) 0.080(5) 0.008(3) 0.003(4) -0.003(3) F6 0.105(6) 0.040(3) 0.072(4) -0.011(3) 0.035(4) -0.027(4) P1 0.0259(10) 0.0234(9) 0.0236(10) -0.0016(7) -0.0001(8) 0.0014(8) P2 0.0231(9) 0.0226(8) 0.0238(8) -0.0001(6) 0.0022(7) 0.0000(7) Sb1 0.0290(3) 0.0294(3) 0.0300(3) 0.00037(19) 0.0042(2) -0.0014(2) B1 0.020(4) 0.034(4) 0.036(5) -0.002(4) -0.002(4) 0.001(3) B2 0.034(5) 0.039(4) 0.022(4) -0.002(3) 0.001(4) 0.004(4) B3 0.039(6) 0.034(5) 0.033(5) -0.006(4) -0.008(4) -0.001(4) B4 0.046(6) 0.046(5) 0.024(5) -0.003(4) -0.003(4) 0.005(5) B5 0.027(5) 0.039(5) 0.042(5) -0.001(4) -0.001(4) 0.007(4) B6 0.049(6) 0.033(5) 0.031(5) 0.007(4) -0.009(4) 0.002(4) B7 0.034(6) 0.041(5) 0.057(7) -0.004(5) -0.010(5) 0.006(4) B8 0.057(7) 0.050(6) 0.030(5) 0.011(4) -0.005(5) 0.002(5) B9 0.058(8) 0.051(6) 0.050(7) -0.002(5) -0.015(6) 0.008(6) B10 0.050(7) 0.044(5) 0.042(6) 0.010(4) -0.019(5) 0.002(5) Cl1 0.199(6) 0.083(3) 0.086(3) -0.001(2) -0.006(3) 0.059(3) C29 0.141(9) 0.146(9) 0.109(8) -0.036(8) 0.000(8) 0.047(9) Cl2 0.104(4) 0.242(9) 0.166(6) -0.037(6) 0.041(4) 0.001(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -4.4197 7.298 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.009 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 '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 C2 C1 Au1 71.7(6) C2 C1 H1A 126(5) Au1 C1 H1A 108(5) C2 C1 H1B 115(7) Au1 C1 H1B 115(7) H1A C1 H1B 113(9) C1 C2 Au1 71.7(5) C1 C2 H2A 123(6) Au1 C2 H2A 106(6) C1 C2 H2B 137(6) Au1 C2 H2B 112(6) H2A C2 H2B 98(9) B4 C3 B2 62.7(6) B4 C3 C4 109.3(6) B2 C3 C4 60.1(5) B4 C3 B3 62.5(7) B2 C3 B3 114.1(7) C4 C3 B3 109.8(6) B4 C3 B1 113.3(7) B2 C3 B1 112.5(6) C4 C3 B1 60.3(5) B3 C3 B1 62.5(6) B4 C3 P1 124.6(6) B2 C3 P1 118.4(6) C4 C3 P1 117.2(5) B3 C3 P1 121.5(5) B1 C3 P1 114.9(6) B6 C4 B5 62.8(6) B6 C4 C3 110.2(6) B5 C4 C3 110.3(6) B6 C4 B2 63.7(6) B5 C4 B2 115.1(6) C3 C4 B2 59.8(5) B6 C4 B1 113.6(6) B5 C4 B1 62.6(5) C3 C4 B1 60.0(5) B2 C4 B1 112.0(6) B6 C4 P2 125.7(6) B5 C4 P2 121.0(6) C3 C4 P2 115.8(5) B2 C4 P2 119.0(5) B1 C4 P2 113.4(5) C10 C5 C6 119.0(8) C10 C5 P1 124.4(7) C6 C5 P1 116.6(6) C7 C6 C5 119.8(8) C7 C6 H6 120.1 C5 C6 H6 120.1 C6 C7 C8 121.5(9) C6 C7 H7 119.3 C8 C7 H7 119.3 C7 C8 C9 118.6(8) C7 C8 H8 120.7 C9 C8 H8 120.7 C10 C9 C8 120.2(9) C10 C9 H9 119.9 C8 C9 H9 119.9 C9 C10 C5 120.8(9) C9 C10 H10 119.6 C5 C10 H10 119.6 C16 C11 C12 119.0(8) C16 C11 P1 116.6(6) C12 C11 P1 124.5(6) C13 C12 C11 120.0(8) C13 C12 H12 120 C11 C12 H12 120 C12 C13 C14 121.0(9) C12 C13 H13 119.5 C14 C13 H13 119.5 C15 C14 C13 119.2(10) C15 C14 H14 120.4 C13 C14 H14 120.4 C14 C15 C16 121.2(9) C14 C15 H15 119.4 C16 C15 H15 119.4 C15 C16 C11 119.6(8) C15 C16 H16 120.2 C11 C16 H16 120.2 C22 C17 C18 120.1(8) C22 C17 P2 123.3(7) C18 C17 P2 116.5(6) C17 C18 C19 120.0(8) C17 C18 H18 120 C19 C18 H18 120 C20 C19 C18 119.6(10) C20 C19 H19 120.2 C18 C19 H19 120.2 C21 C20 C19 119.8(10) C21 C20 H20 120.1 C19 C20 H20 120.1 C20 C21 C22 121.4(9) C20 C21 H21 119.3 C22 C21 H21 119.3 C17 C22 C21 119.1(9) C17 C22 H22 120.5 C21 C22 H22 120.5 C24 C23 C28 118.7(8) C24 C23 P2 124.4(6) C28 C23 P2 116.9(6) C23 C24 C25 120.6(8) C23 C24 H24 119.7 C25 C24 H24 119.7 C26 C25 C24 119.9(9) C26 C25 H25 120 C24 C25 H25 120 C27 C26 C25 119.7(9) C27 C26 H26 120.1 C25 C26 H26 120.1 C26 C27 C28 120.2(8) C26 C27 H27 119.9 C28 C27 H27 119.9 C27 C28 C23 120.8(8) C27 C28 H28 119.6 C23 C28 H28 119.6 C2 Au1 C1 36.6(4) C2 Au1 P2 116.5(3) C1 Au1 P2 153.0(3) C2 Au1 P1 152.0(3) C1 Au1 P1 115.5(3) P2 Au1 P1 91.32(7) C11 P1 C5 110.2(4) C11 P1 C3 107.5(4) C5 P1 C3 103.4(4) C11 P1 Au1 115.2(3) C5 P1 Au1 115.8(3) C3 P1 Au1 103.4(3) C23 P2 C17 109.5(4) C23 P2 C4 108.1(3) C17 P2 C4 103.9(3) C23 P2 Au1 113.0(3) C17 P2 Au1 117.5(3) C4 P2 Au1 103.9(2) F1 Sb1 F6 91.5(4) F1 Sb1 F5 89.6(4) F6 Sb1 F5 179.0(4) F1 Sb1 F4 90.0(4) F6 Sb1 F4 89.9(3) F5 Sb1 F4 90.1(3) F1 Sb1 F3 179.0(4) F6 Sb1 F3 88.7(4) F5 Sb1 F3 90.3(5) F4 Sb1 F3 91.0(4) F1 Sb1 F2 89.8(4) F6 Sb1 F2 89.7(3) F5 Sb1 F2 90.4(3) F4 Sb1 F2 179.5(3) F3 Sb1 F2 89.2(4) C3 B1 C4 59.6(5) C3 B1 B7 105.9(7) C4 B1 B7 105.1(7) C3 B1 B5 106.3(7) C4 B1 B5 58.0(5) B7 B1 B5 60.0(6) C3 B1 B3 58.7(6) C4 B1 B3 106.3(7) B7 B1 B3 60.2(6) B5 B1 B3 108.1(7) C3 B1 H1 123 C4 B1 H1 123.6 B7 B1 H1 122.8 B5 B1 H1 122.2 B3 B1 H1 121.8 C3 B2 C4 60.1(5) C3 B2 B4 58.5(6) C4 B2 B4 106.1(7) C3 B2 B6 105.5(7) C4 B2 B6 57.4(5) B4 B2 B6 106.6(7) C3 B2 B8 105.0(7) C4 B2 B8 104.4(7) B4 B2 B8 59.3(6) B6 B2 B8 59.4(6) C3 B2 H2 123.1 C4 B2 H2 123.5 B4 B2 H2 122.5 B6 B2 H2 123.1 B8 B2 H2 123.6 C3 B3 B4 58.3(6) C3 B3 B1 58.8(5) B4 B3 B1 107.0(7) C3 B3 B7 105.5(7) B4 B3 B7 108.2(8) B1 B3 B7 59.7(5) C3 B3 B9 104.5(8) B4 B3 B9 59.1(7) B1 B3 B9 107.8(7) B7 B3 B9 61.3(7) C3 B3 H3 124.5 B4 B3 H3 122.2 B1 B3 H3 122 B7 B3 H3 121.5 B9 B3 H3 122.3 C3 B4 B9 106.5(8) C3 B4 B8 106.4(7) B9 B4 B8 60.0(7) C3 B4 B2 58.8(5) B9 B4 B2 108.7(8) B8 B4 B2 60.9(6) C3 B4 B3 59.1(6) B9 B4 B3 60.8(7) B8 B4 B3 108.8(8) B2 B4 B3 108.2(7) C3 B4 H4 123.7 B9 B4 H4 121.6 B8 B4 H4 121.6 B2 B4 H4 121.3 B3 B4 H4 121.2 C4 B5 B6 58.2(5) C4 B5 B7 106.2(7) B6 B5 B7 108.2(8) C4 B5 B1 59.4(5) B6 B5 B1 107.3(7) B7 B5 B1 59.9(6) C4 B5 B10 104.2(7) B6 B5 B10 59.1(6) B7 B5 B10 60.6(7) B1 B5 B10 107.3(7) C4 B5 H5 124.2 B6 B5 H5 122.2 B7 B5 H5 121.4 B1 B5 H5 121.8 B10 B5 H5 122.9 C4 B6 B10 106.5(8) C4 B6 B5 59.0(5) B10 B6 B5 61.3(7) C4 B6 B8 106.3(7) B10 B6 B8 59.9(7) B5 B6 B8 109.2(8) C4 B6 B2 58.9(5) B10 B6 B2 108.2(7) B5 B6 B2 108.1(7) B8 B6 B2 60.3(6) C4 B6 H6A 123.7 B10 B6 H6A 121.7 B5 B6 H6A 120.9 B8 B6 H6A 121.6 B2 B6 H6A 121.7 B1 B7 B5 60.1(5) B1 B7 B3 60.1(5) B5 B7 B3 108.2(7) B1 B7 B10 107.2(8) B5 B7 B10 60.2(6) B3 B7 B10 106.3(9) B1 B7 B9 106.7(8) B5 B7 B9 106.7(9) B3 B7 B9 59.4(6) B10 B7 B9 58.2(7) B1 B7 H7A 121.9 B5 B7 H7A 121.5 B3 B7 H7A 122 B10 B7 H7A 122.9 B9 B7 H7A 123.2 B9 B8 B10 59.9(7) B9 B8 B4 59.8(7) B10 B8 B4 107.6(9) B9 B8 B6 107.5(9) B10 B8 B6 59.4(6) B4 B8 B6 107.7(7) B9 B8 B2 107.8(8) B10 B8 B2 107.7(8) B4 B8 B2 59.9(6) B6 B8 B2 60.3(6) B9 B8 H8A 121.9 B10 B8 H8A 122.1 B4 B8 H8A 122 B6 B8 H8A 122 B2 B8 H8A 121.7 B4 B9 B10 108.1(9) B4 B9 B8 60.2(7) B10 B9 B8 60.1(8) B4 B9 B3 60.1(7) B10 B9 B3 108.0(8) B8 B9 B3 108.6(8) B4 B9 B7 107.5(8) B10 B9 B7 60.4(7) B8 B9 B7 108.4(9) B3 B9 B7 59.3(7) B4 B9 H9A 121.8 B10 B9 H9A 121.6 B8 B9 H9A 121.2 B3 B9 H9A 121.7 B7 B9 H9A 121.9 B6 B10 B9 108.5(8) B6 B10 B8 60.7(7) B9 B10 B8 59.9(8) B6 B10 B5 59.6(6) B9 B10 B5 108.6(8) B8 B10 B5 108.5(7) B6 B10 B7 107.5(7) B9 B10 B7 61.5(7) B8 B10 B7 109.1(8) B5 B10 B7 59.2(6) B6 B10 H10A 121.9 B9 B10 H10A 121 B8 B10 H10A 121 B5 B10 H10A 121.9 B7 B10 H10A 121.4 Cl2 C29 Cl1 117.2(14) Cl2 C29 H29A 108 Cl1 C29 H29A 108 Cl2 C29 H29B 108 Cl1 C29 H29B 108 H29A C29 H29B 107.3 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.365(15) C1 Au1 2.176(9) C1 H1A 1.08(6) C1 H1B 1.08(6) C2 Au1 2.175(10) C2 H2A 1.09(6) C2 H2B 1.08(6) C3 B4 1.707(13) C3 B2 1.711(13) C3 C4 1.715(10) C3 B3 1.721(14) C3 B1 1.722(13) C3 P1 1.867(8) C4 B6 1.688(11) C4 B5 1.701(12) C4 B2 1.716(12) C4 B1 1.727(12) C4 P2 1.880(7) C5 C10 1.378(11) C5 C6 1.399(12) C5 P1 1.818(8) C6 C7 1.368(13) C6 H6 0.95 C7 C8 1.382(14) C7 H7 0.95 C8 C9 1.390(15) C8 H8 0.95 C9 C10 1.378(13) C9 H9 0.95 C10 H10 0.95 C11 C16 1.394(11) C11 C12 1.405(11) C11 P1 1.814(8) C12 C13 1.371(13) C12 H12 0.95 C13 C14 1.388(15) C13 H13 0.95 C14 C15 1.370(15) C14 H14 0.95 C15 C16 1.389(14) C15 H15 0.95 C16 H16 0.95 C17 C22 1.374(11) C17 C18 1.386(13) C17 P2 1.815(8) C18 C19 1.388(13) C18 H18 0.95 C19 C20 1.379(15) C19 H19 0.95 C20 C21 1.364(16) C20 H20 0.95 C21 C22 1.384(13) C21 H21 0.95 C22 H22 0.95 C23 C24 1.386(11) C23 C28 1.396(11) C23 P2 1.808(8) C24 C25 1.392(13) C24 H24 0.95 C25 C26 1.390(14) C25 H25 0.95 C26 C27 1.379(14) C26 H26 0.95 C27 C28 1.382(13) C27 H27 0.95 C28 H28 0.95 Au1 P2 2.3678(17) Au1 P1 2.371(2) F1 Sb1 1.862(7) F2 Sb1 1.870(8) F3 Sb1 1.867(7) F4 Sb1 1.867(7) F5 Sb1 1.863(6) F6 Sb1 1.863(6) B1 B7 1.778(14) B1 B5 1.782(13) B1 B3 1.786(13) B1 H1 1.12 B2 B4 1.778(15) B2 B6 1.795(14) B2 B8 1.796(14) B2 H2 1.12 B3 B4 1.779(18) B3 B7 1.788(14) B3 B9 1.790(17) B3 H3 1.12 B4 B9 1.759(17) B4 B8 1.768(15) B4 H4 1.12 B5 B6 1.767(16) B5 B7 1.779(15) B5 B10 1.795(15) B5 H5 1.12 B6 B10 1.757(15) B6 B8 1.779(16) B6 H6A 1.12 B7 B10 1.803(18) B7 B9 1.823(19) B7 H7A 1.12 B8 B9 1.762(19) B8 B10 1.765(19) B8 H8A 1.12 B9 B10 1.762(17) B9 H9A 1.12 B10 H10A 1.12 Cl1 C29 1.70(2) C29 Cl2 1.66(2) C29 H29A 0.99 C29 H29B 0.99