Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name _publ_author_address _publ_author_footnote 'C. E. Housecroft' ; ? # Address for author 1 ; ; ? # Footnote for author 1 ; 'E. Constable' ; ? # Address 2 ; ; ? # Footnote 2 ; 'Markus Neuburger' '' '' 'Silvia Schaffner' '' '' ; E.J.Shardlow ; '' '' _publ_contact_author_name 'C. E. Housecroft' _publ_contact_author_address ; Departement Chemie University of Basel Spitalstrasse 51 Basel CH-4056 SWITZERLAND ; _publ_contact_author_email CATHERINE.HOUSECROFT@UNIBAS.CH _publ_section_title ; The Midas touch: a gold rich metallodendritic wedge ; _journal_coden_ASTM ? _journal_coeditor_code ? _journal_coeditor_name ? _journal_coeditor_notes ? _journal_date_accepted ? _journal_date_from_coeditor ? _journal_date_printers_final ? _journal_date_printers_first ? _journal_date_proofs_in ? _journal_date_proofs_out ? # PROCESSING SUMMARY (IUCr Office Use Only): _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_volume ? _journal_year ? _publ_contact_author_fax '+44 1865 000000' _publ_contact_author_phone '+44 1865 000000' # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ # The content below is held in the file 'script/refcif.dat'. This is a text # file which you may edit to reflect local conditions. # Items which need looking at are represented by a '?'. # Items for which there are choices are prefixed with 'choose from'. _publ_contact_letter ; Please consider this CIF submission for publication as a Short Format Paper in Acta Crystallographica E. The figures will be sent by e-mail. ; _publ_requested_category EO # choose from: FI FM FO CI CM CO AD _publ_requested_coeditor_name 'Prof William Clegg' data_ejs03-035 _database_code_depnum_ccdc_archive 'CCDC 643510' _audit_creation_date 06-11-22 _audit_creation_method CRYSTALS_ver_12.84 _oxford_structure_analysis_title '11210931 ejs03-035_173k' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 14.5969(4) _cell_length_b 17.5045(3) _cell_length_c 27.8698(6) _cell_angle_alpha 90 _cell_angle_beta 98.7409(9) _cell_angle_gamma 90 _cell_volume 7038.3(3) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956 12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 _chemical_formula_sum 'C65 H105 Au3 N3 O4 P3' _chemical_formula_moiety 'C65 H105 Au3 N3 O4 P3' _chemical_compound_source ? _chemical_formula_weight 1676.39 _cell_measurement_reflns_used 14082 _cell_measurement_theta_min 3 _cell_measurement_theta_max 26 _cell_measurement_temperature 173 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_min 0.04 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_max 0.21 _exptl_crystal_density_diffrn 1.582 _exptl_crystal_density_meas ? _exptl_crystal_F_000 3320 _exptl_absorpt_coefficient_mu 6.350 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.64 _exptl_absorpt_correction_T_max 0.78 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 173 _diffrn_reflns_number 27178 _reflns_number_total 13775 _diffrn_reflns_av_R_equivalents 0.052 # Number of reflections with Friedels Law is 13775 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 13811 _diffrn_reflns_theta_min 2.958 _diffrn_reflns_theta_max 26.002 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.002 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _reflns_limit_h_min -17 _reflns_limit_h_max 17 _reflns_limit_k_min 0 _reflns_limit_k_max 21 _reflns_limit_l_min 0 _reflns_limit_l_max 34 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -2.08 _refine_diff_density_max 5.25 _refine_ls_number_reflns 7109 _refine_ls_number_restraints 353 _refine_ls_number_parameters 703 #_refine_ls_R_factor_ref 0.0866 _refine_ls_wR_factor_ref 0.0830 _refine_ls_goodness_of_fit_ref 1.0481 #_reflns_number_all 13658 _refine_ls_R_factor_all 0.1538 _refine_ls_wR_factor_all 0.1152 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 7109 _refine_ls_R_factor_gt 0.0866 _refine_ls_wR_factor_gt 0.0830 _refine_ls_shift/su_max 0.020500 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.703 -0.870 0.941E-01 -0.636 ; _refine_special_details ; It is not surprising that the butyl groups present as peripherical substitutents are disordered. (These disordered groups are also the reason of the Level A alert from Checkcif.) Restraints have been used to control their behaviour. This has been done because the authors are convinced that this presents the better solution to the problem than trying to build complicated models with split atom position from multiple fragments in this case. It must be said here that restraints give a guideline to the refinement and can never overrule the information present in the reflection data. The following types of restraints have been used, they have been listed in the order of the frequency of use in this refinement: vibrational restraints: the contributions along the bond axes are restrained to be equal within some esd. Uij restraints: all six U values of two bonded atoms are restrained to be similar within some esd. distance restraints: the bond length between two atoms is restrained to a value within some esd. angle restraints: similar to the distance restraint, just for angles. Both distance and angle restraints can be defined to use the common mean of the atoms involved as the aim, this avoids giving fixed values which may induce human bias, therefore this is usually the methode of choice in our lab. But in this particular case best results have been achieved using fixed values for distances and angles. ; _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fih. ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # End of 'script/refcif.dat' # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Au1 Au -0.13540(4) 0.23194(5) 0.29871(2) 0.0605 1.0000 Uani . . . . . . Au2 Au 0.78723(4) 0.26975(4) 0.19016(2) 0.0581 1.0000 Uani . . . . . . Au3 Au 0.53268(5) 0.34706(6) 0.46383(3) 0.0827 1.0000 Uani . . . . . . P1 P -0.2509(4) 0.2803(3) 0.33621(18) 0.0791 1.0000 Uani D U . . . . P2 P 0.8999(4) 0.3475(4) 0.17115(18) 0.0807 1.0000 Uani D U . . . . P4 P 0.5674(4) 0.3326(4) 0.54521(18) 0.0913 1.0000 Uani D U . . . . C1 C 0.2807(10) 0.1764(11) 0.2322(6) 0.0650 1.0000 Uani . . . . . . C2 C 0.1316(12) 0.1408(12) 0.2489(8) 0.0799 1.0000 Uani . . . . . . C3 C 0.0444(13) 0.1675(10) 0.2624(6) 0.0639 1.0000 Uani . . . . . . C4 C -0.0227(10) 0.1911(10) 0.2752(6) 0.0569 1.0000 Uani . . . . . . C5 C -0.2069(12) 0.3090(13) 0.3997(4) 0.0862 1.0000 Uani D U . . . . C6 C -0.1151(12) 0.3494(13) 0.4038(7) 0.0892 1.0000 Uani D U . . . . C7 C -0.0745(16) 0.3715(16) 0.4549(7) 0.1122 1.0000 Uani D U . . . . C8 C 0.0174(16) 0.4117(17) 0.4588(10) 0.1231 1.0000 Uani D U . . . . C9 C -0.3239(16) 0.3560(13) 0.3026(9) 0.1208 1.0000 Uani D U . . . . C10 C -0.2753(18) 0.4154(14) 0.2780(11) 0.1298 1.0000 Uani D U . . . . C11 C -0.3479(18) 0.4673(15) 0.2510(10) 0.1225 1.0000 Uani D U . . . . C12 C -0.417(2) 0.4494(19) 0.2071(10) 0.1417 1.0000 Uani D U . . . . C13 C -0.3481(11) 0.2161(11) 0.3445(8) 0.0971 1.0000 Uani D U . . . . C14 C -0.3233(16) 0.1386(14) 0.3626(11) 0.1232 1.0000 Uani D U . . . . C15 C -0.4124(19) 0.1027(19) 0.3744(15) 0.1600 1.0000 Uani D U . . . . C16 C -0.396(3) 0.020(2) 0.3854(16) 0.1835 1.0000 Uani D U . . . . C21 C 0.4325(10) 0.2166(10) 0.2107(5) 0.0555 1.0000 Uani . U . . . . C22 C 0.5422(10) 0.1203(10) 0.2270(6) 0.0601 1.0000 Uani . U . . . . C23 C 0.6211(11) 0.1652(10) 0.2138(6) 0.0590 1.0000 Uani . U . . . . C24 C 0.6825(9) 0.2022(8) 0.2029(5) 0.0458 1.0000 Uani . . . . . . C25 C 0.9823(11) 0.3848(11) 0.2232(5) 0.0792 1.0000 Uani D U . . . . C26 C 1.0536(11) 0.4397(12) 0.2092(7) 0.0842 1.0000 Uani D U . . . . C27 C 1.1240(14) 0.4636(14) 0.2511(7) 0.1011 1.0000 Uani D U . . . . C28 C 1.1988(14) 0.5132(14) 0.2369(9) 0.1064 1.0000 Uani D U . . . . C29 C 0.9539(18) 0.3206(16) 0.1175(7) 0.1243 1.0000 Uani D U . . . . C30 C 1.0001(18) 0.2480(16) 0.1335(10) 0.1288 1.0000 Uani D U . . . . C31 C 1.021(2) 0.2061(18) 0.0882(10) 0.1424 1.0000 Uani D U . . . . C32 C 1.080(2) 0.1379(19) 0.1043(12) 0.1471 1.0000 Uani D U . . . . C33 C 0.862(2) 0.4262(13) 0.1286(9) 0.1313 1.0000 Uani D U . . . . C34 C 0.798(2) 0.4779(18) 0.1481(11) 0.1551 1.0000 Uani D U . . . . C35 C 0.753(3) 0.526(2) 0.1058(12) 0.1686 1.0000 Uani D U . . . . C36 C 0.695(3) 0.586(2) 0.1250(14) 0.1702 1.0000 Uani D U . . . . C41 C 0.3594(11) 0.2908(10) 0.2729(5) 0.0581 1.0000 Uani . U . . . . C42 C 0.4167(13) 0.4093(12) 0.3042(6) 0.0744 1.0000 Uani . U . . . . C43 C 0.4601(10) 0.3844(11) 0.3528(6) 0.0629 1.0000 Uani . U . . . . C44 C 0.4910(13) 0.3669(12) 0.3922(6) 0.0742 1.0000 Uani . U . . . . C45 C 0.6591(14) 0.3985(14) 0.5741(8) 0.1213 1.0000 Uani D U . . . . C46 C 0.7492(16) 0.3828(18) 0.5579(9) 0.1341 1.0000 Uani D U . . . . C47 C 0.817(2) 0.4464(19) 0.5717(8) 0.1419 1.0000 Uani D U . . . . C48 C 0.838(2) 0.463(2) 0.6247(8) 0.1548 1.0000 Uani D U . . . . C49 C 0.4681(14) 0.3627(17) 0.5749(9) 0.1226 1.0000 Uani D U . . . . C50 C 0.421(2) 0.4334(17) 0.5573(10) 0.1399 1.0000 Uani D U . . . . C51 C 0.357(2) 0.441(2) 0.5954(11) 0.1619 1.0000 Uani D U . . . . C52 C 0.287(3) 0.486(2) 0.5638(14) 0.1820 1.0000 Uani D U . . . . C53 C 0.594(2) 0.2405(9) 0.5773(9) 0.1459 1.0000 Uani D U . . . . C54 C 0.505(2) 0.196(2) 0.5609(14) 0.1944 1.0000 Uani D U . . . . C55 C 0.511(3) 0.139(3) 0.5200(16) 0.2310 1.0000 Uani D U . . . . C56 C 0.607(3) 0.136(3) 0.5033(16) 0.2522 1.0000 Uani D U . . . . C61 C 0.2942(12) 0.2976(10) 0.1868(6) 0.0617 1.0000 Uani . . . . . . C62 C 0.2658(14) 0.1632(16) -0.0747(7) 0.0983 1.0000 Uani . . . . . . C63 C 0.2117(17) 0.1833(18) -0.1177(8) 0.1045 1.0000 Uani . . . . . . C64 C 0.1574(18) 0.2473(14) -0.1175(7) 0.0896 1.0000 Uani . . . . . . C65 C 0.1528(17) 0.2859(13) -0.0740(7) 0.0864 1.0000 Uani . . . . . . C66 C 0.2111(12) 0.2605(13) -0.0326(8) 0.0784 1.0000 Uani . . . . . . C67 C 0.2102(11) 0.3007(12) 0.0141(5) 0.0579 1.0000 Uani . . . . . . C68 C 0.2449(12) 0.2623(13) 0.0567(6) 0.0710 1.0000 Uani . . . . . . C69 C 0.2453(11) 0.3010(11) 0.1002(6) 0.0636 1.0000 Uani . . . . . . C70 C 0.2074(10) 0.3714(10) 0.1004(5) 0.0537 1.0000 Uani . . . . . . C71 C 0.1720(9) 0.4033(10) 0.0562(6) 0.0575 1.0000 Uani . . . . . . C72 C 0.1321(12) 0.4838(12) 0.0524(7) 0.0728 1.0000 Uani . . . . . . C73 C 0.1182(15) 0.5244(14) 0.0108(8) 0.0884 1.0000 Uani . . . . . . C74 C 0.084(2) 0.5983(16) 0.0112(11) 0.1127 1.0000 Uani . . . . . . C75 C 0.0641(15) 0.6269(14) 0.0537(12) 0.0980 1.0000 Uani . . . . . . C76 C 0.0767(16) 0.5861(17) 0.0931(11) 0.1116 1.0000 Uani . . . . . . C100 C 0.3420(11) 0.2452(10) 0.2258(5) 0.0559 1.0000 Uani . U . . . . O1 O 0.1932(7) 0.2036(6) 0.2416(4) 0.0606 1.0000 Uani . . . . . . O2 O 0.4749(7) 0.1646(7) 0.2453(4) 0.0584 1.0000 Uani . U . . . . O4 O 0.4161(8) 0.3530(7) 0.2676(4) 0.0691 1.0000 Uani . U . . . . O6 O 0.2841(9) 0.2602(7) 0.1405(4) 0.0664 1.0000 Uani . . . . . . N1 N 0.2618(12) 0.1961(12) -0.0327(6) 0.0943 1.0000 Uani . . . . . . N2 N 0.1720(9) 0.3678(10) 0.0140(4) 0.0678 1.0000 Uani . . . . . . N3 N 0.1144(11) 0.5076(10) 0.0952(7) 0.0831 1.0000 Uani . . . . . . H11 H 0.3082 0.1464 0.2579 0.0811 1.0000 Uiso R . . . . . H12 H 0.2723 0.1474 0.2038 0.0811 1.0000 Uiso R . . . . . H21 H 0.1609 0.1089 0.2732 0.0950 1.0000 Uiso R . . . . . H22 H 0.1185 0.1136 0.2200 0.0950 1.0000 Uiso R . . . . . H51 H -0.2495 0.3422 0.4103 0.1050 1.0000 Uiso R . . . . . H52 H -0.2010 0.2656 0.4192 0.1050 1.0000 Uiso R . . . . . H61 H -0.1219 0.3932 0.3847 0.1062 1.0000 Uiso R . . . . . H62 H -0.0734 0.3164 0.3923 0.1062 1.0000 Uiso R . . . . . H71 H -0.1165 0.4038 0.4668 0.1346 1.0000 Uiso R . . . . . H72 H -0.0662 0.3278 0.4740 0.1346 1.0000 Uiso R . . . . . H81 H 0.0383 0.4244 0.4910 0.1438 1.0000 Uiso R . . . . . H82 H 0.0101 0.4559 0.4401 0.1438 1.0000 Uiso R . . . . . H83 H 0.0604 0.3799 0.4474 0.1438 1.0000 Uiso R . . . . . H91 H -0.3555 0.3808 0.3247 0.1423 1.0000 Uiso R . . . . . H92 H -0.3664 0.3320 0.2791 0.1423 1.0000 Uiso R . . . . . H101 H -0.2353 0.4431 0.3007 0.1524 1.0000 Uiso R . . . . . H102 H -0.2417 0.3925 0.2561 0.1524 1.0000 Uiso R . . . . . H111 H -0.3832 0.4828 0.2744 0.1467 1.0000 Uiso R . . . . . H112 H -0.3148 0.5087 0.2418 0.1467 1.0000 Uiso R . . . . . H121 H -0.4537 0.4923 0.1983 0.1703 1.0000 Uiso R . . . . . H122 H -0.4550 0.4094 0.2143 0.1703 1.0000 Uiso R . . . . . H123 H -0.3866 0.4354 0.1816 0.1703 1.0000 Uiso R . . . . . H131 H -0.3800 0.2395 0.3670 0.1161 1.0000 Uiso R . . . . . H132 H -0.3867 0.2125 0.3148 0.1161 1.0000 Uiso R . . . . . H141 H -0.2779 0.1399 0.3900 0.1466 1.0000 Uiso R . . . . . H142 H -0.3017 0.1106 0.3383 0.1466 1.0000 Uiso R . . . . . H151 H -0.4281 0.1266 0.4019 0.1918 1.0000 Uiso R . . . . . H152 H -0.4601 0.1093 0.3486 0.1918 1.0000 Uiso R . . . . . H161 H -0.4506 -0.0007 0.3931 0.2195 1.0000 Uiso R . . . . . H162 H -0.3485 0.0126 0.4114 0.2195 1.0000 Uiso R . . . . . H163 H -0.3805 -0.0047 0.3581 0.2195 1.0000 Uiso R . . . . . H211 H 0.4718 0.2577 0.2083 0.0658 1.0000 Uiso R . . . . . H212 H 0.4194 0.1922 0.1808 0.0658 1.0000 Uiso R . . . . . H221 H 0.5656 0.0847 0.2504 0.0719 1.0000 Uiso R . . . . . H222 H 0.5136 0.0951 0.1994 0.0719 1.0000 Uiso R . . . . . H251 H 1.0139 0.3432 0.2384 0.0918 1.0000 Uiso R . . . . . H252 H 0.9488 0.4089 0.2447 0.0918 1.0000 Uiso R . . . . . H261 H 1.0843 0.4172 0.1859 0.0997 1.0000 Uiso R . . . . . H262 H 1.0225 0.4831 0.1962 0.0997 1.0000 Uiso R . . . . . H271 H 1.1517 0.4200 0.2658 0.1180 1.0000 Uiso R . . . . . H272 H 1.0940 0.4900 0.2731 0.1180 1.0000 Uiso R . . . . . H281 H 1.2404 0.5260 0.2644 0.1240 1.0000 Uiso R . . . . . H282 H 1.2299 0.4874 0.2151 0.1240 1.0000 Uiso R . . . . . H283 H 1.1722 0.5574 0.2225 0.1240 1.0000 Uiso R . . . . . H291 H 0.9959 0.3576 0.1109 0.1479 1.0000 Uiso R . . . . . H292 H 0.9087 0.3140 0.0905 0.1479 1.0000 Uiso R . . . . . H301 H 1.0553 0.2579 0.1539 0.1551 1.0000 Uiso R . . . . . H302 H 0.9623 0.2177 0.1497 0.1551 1.0000 Uiso R . . . . . H311 H 1.0525 0.2382 0.0698 0.1690 1.0000 Uiso R . . . . . H312 H 0.9656 0.1903 0.0695 0.1690 1.0000 Uiso R . . . . . H321 H 1.0941 0.1113 0.0773 0.1758 1.0000 Uiso R . . . . . H322 H 1.1353 0.1540 0.1230 0.1758 1.0000 Uiso R . . . . . H323 H 1.0484 0.1062 0.1227 0.1758 1.0000 Uiso R . . . . . H331 H 0.9139 0.4521 0.1217 0.1510 1.0000 Uiso R . . . . . H332 H 0.8316 0.4035 0.1004 0.1510 1.0000 Uiso R . . . . . H341 H 0.8313 0.5093 0.1713 0.1853 1.0000 Uiso R . . . . . H342 H 0.7521 0.4525 0.1617 0.1853 1.0000 Uiso R . . . . . H351 H 0.7982 0.5498 0.0905 0.2016 1.0000 Uiso R . . . . . H352 H 0.7154 0.4963 0.0835 0.2016 1.0000 Uiso R . . . . . H361 H 0.6663 0.6162 0.0999 0.2039 1.0000 Uiso R . . . . . H362 H 0.7331 0.6154 0.1473 0.2039 1.0000 Uiso R . . . . . H363 H 0.6503 0.5619 0.1403 0.2039 1.0000 Uiso R . . . . . H411 H 0.3884 0.2598 0.2978 0.0684 1.0000 Uiso R . . . . . H412 H 0.3031 0.3078 0.2806 0.0684 1.0000 Uiso R . . . . . H421 H 0.4489 0.4516 0.2955 0.0857 1.0000 Uiso R . . . . . H422 H 0.3557 0.4229 0.3058 0.0857 1.0000 Uiso R . . . . . H451 H 0.6666 0.3907 0.6075 0.1394 1.0000 Uiso R . . . . . H452 H 0.6406 0.4486 0.5672 0.1394 1.0000 Uiso R . . . . . H461 H 0.7739 0.3371 0.5711 0.1551 1.0000 Uiso R . . . . . H462 H 0.7390 0.3791 0.5242 0.1551 1.0000 Uiso R . . . . . H471 H 0.8727 0.4322 0.5614 0.1641 1.0000 Uiso R . . . . . H472 H 0.7951 0.4908 0.5558 0.1641 1.0000 Uiso R . . . . . H481 H 0.8815 0.5025 0.6302 0.1747 1.0000 Uiso R . . . . . H482 H 0.8613 0.4198 0.6414 0.1747 1.0000 Uiso R . . . . . H483 H 0.7837 0.4784 0.6357 0.1747 1.0000 Uiso R . . . . . H491 H 0.4912 0.3701 0.6076 0.1470 1.0000 Uiso R . . . . . H492 H 0.4259 0.3226 0.5718 0.1470 1.0000 Uiso R . . . . . H501 H 0.4603 0.4751 0.5571 0.1629 1.0000 Uiso R . . . . . H502 H 0.3876 0.4265 0.5263 0.1629 1.0000 Uiso R . . . . . H511 H 0.3850 0.4666 0.6229 0.1942 1.0000 Uiso R . . . . . H512 H 0.3332 0.3947 0.6045 0.1942 1.0000 Uiso R . . . . . H521 H 0.2393 0.4983 0.5812 0.2152 1.0000 Uiso R . . . . . H522 H 0.3145 0.5302 0.5547 0.2152 1.0000 Uiso R . . . . . H523 H 0.2626 0.4582 0.5363 0.2152 1.0000 Uiso R . . . . . H531 H 0.6064 0.2474 0.6107 0.1713 1.0000 Uiso R . . . . . H532 H 0.6451 0.2168 0.5669 0.1713 1.0000 Uiso R . . . . . H541 H 0.4929 0.1680 0.5878 0.2277 1.0000 Uiso R . . . . . H542 H 0.4561 0.2295 0.5514 0.2277 1.0000 Uiso R . . . . . H551 H 0.4963 0.0900 0.5300 0.2702 1.0000 Uiso R . . . . . H552 H 0.4682 0.1536 0.4936 0.2702 1.0000 Uiso R . . . . . H561 H 0.6054 0.1007 0.4780 0.2958 1.0000 Uiso R . . . . . H562 H 0.6508 0.1200 0.5293 0.2958 1.0000 Uiso R . . . . . H563 H 0.6227 0.1836 0.4929 0.2958 1.0000 Uiso R . . . . . H611 H 0.3292 0.3417 0.1857 0.0722 1.0000 Uiso R . . . . . H612 H 0.2360 0.3102 0.1941 0.0722 1.0000 Uiso R . . . . . H621 H 0.3071 0.1229 -0.0752 0.1180 1.0000 Uiso R . . . . . H631 H 0.2126 0.1555 -0.1461 0.1259 1.0000 Uiso R . . . . . H641 H 0.1231 0.2650 -0.1462 0.1004 1.0000 Uiso R . . . . . H651 H 0.1122 0.3266 -0.0725 0.1026 1.0000 Uiso R . . . . . H681 H 0.2671 0.2126 0.0562 0.0851 1.0000 Uiso R . . . . . H701 H 0.2055 0.3977 0.1292 0.0631 1.0000 Uiso R . . . . . H731 H 0.1324 0.5033 -0.0178 0.1039 1.0000 Uiso R . . . . . H741 H 0.0751 0.6273 -0.0171 0.1369 1.0000 Uiso R . . . . . H751 H 0.0403 0.6760 0.0544 0.1197 1.0000 Uiso R . . . . . H761 H 0.0619 0.6076 0.1215 0.1312 1.0000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0527(4) 0.0796(5) 0.0506(3) 0.0040(3) 0.0124(3) 0.0067(3) Au2 0.0516(4) 0.0714(4) 0.0522(3) 0.0017(3) 0.0109(3) -0.0090(3) Au3 0.0638(4) 0.1293(7) 0.0531(4) -0.0141(4) 0.0033(3) 0.0055(4) P1 0.070(3) 0.106(4) 0.065(3) 0.008(3) 0.024(2) 0.023(3) P2 0.071(3) 0.104(4) 0.067(3) 0.010(3) 0.011(2) -0.031(3) P4 0.099(4) 0.125(5) 0.051(3) -0.008(3) 0.013(2) -0.004(3) C1 0.031(7) 0.098(14) 0.070(10) 0.013(9) 0.023(7) -0.008(8) C2 0.053(10) 0.087(15) 0.102(15) 0.009(11) 0.020(10) 0.012(10) C3 0.075(12) 0.050(10) 0.060(9) 0.002(8) -0.013(8) -0.026(9) C4 0.035(8) 0.057(10) 0.085(11) -0.009(8) 0.028(8) 0.007(7) C5 0.083(9) 0.101(11) 0.080(8) -0.018(9) 0.031(8) 0.002(8) C6 0.085(10) 0.099(12) 0.088(10) -0.018(10) 0.030(9) -0.002(9) C7 0.116(12) 0.125(14) 0.099(11) -0.024(11) 0.029(10) -0.016(11) C8 0.120(15) 0.131(17) 0.118(15) -0.028(14) 0.020(13) -0.020(13) C9 0.122(12) 0.121(12) 0.127(13) 0.023(10) 0.042(10) 0.049(9) C10 0.142(15) 0.113(13) 0.145(15) 0.018(11) 0.053(12) 0.043(11) C11 0.143(16) 0.098(14) 0.139(16) 0.035(12) 0.061(12) 0.030(12) C12 0.154(19) 0.137(18) 0.147(18) 0.032(16) 0.063(13) -0.002(16) C13 0.074(10) 0.151(13) 0.071(10) -0.004(10) 0.024(8) 0.003(8) C14 0.094(12) 0.159(15) 0.118(14) -0.002(12) 0.021(11) 0.010(12) C15 0.120(14) 0.185(19) 0.175(18) 0.024(17) 0.023(14) -0.019(15) C16 0.140(18) 0.20(2) 0.21(2) 0.03(2) 0.018(18) 0.00(2) C21 0.043(6) 0.077(7) 0.047(6) 0.005(5) 0.007(5) 0.013(5) C22 0.049(6) 0.073(7) 0.059(6) 0.018(6) 0.012(5) 0.022(5) C23 0.050(7) 0.067(9) 0.061(7) 0.008(7) 0.013(6) 0.024(6) C24 0.025(7) 0.046(8) 0.065(9) 0.014(7) 0.002(6) -0.011(6) C25 0.053(8) 0.104(11) 0.076(9) 0.017(8) -0.003(7) -0.017(7) C26 0.054(8) 0.103(12) 0.094(10) 0.015(9) 0.009(7) -0.007(8) C27 0.078(10) 0.114(13) 0.105(12) 0.014(10) -0.007(9) -0.011(9) C28 0.080(12) 0.113(15) 0.119(15) 0.004(12) -0.008(11) -0.016(10) C29 0.105(12) 0.170(15) 0.104(11) -0.007(11) 0.038(9) -0.036(11) C30 0.086(12) 0.194(17) 0.115(13) 0.015(12) 0.044(11) -0.027(11) C31 0.092(13) 0.21(2) 0.126(15) -0.009(14) 0.027(12) -0.013(12) C32 0.106(16) 0.20(2) 0.132(18) -0.023(17) 0.021(14) -0.015(14) C33 0.121(13) 0.148(13) 0.118(13) 0.048(10) -0.001(11) -0.023(11) C34 0.156(16) 0.162(17) 0.154(16) 0.053(13) 0.045(13) -0.024(13) C35 0.167(19) 0.17(2) 0.178(19) 0.060(15) 0.048(15) 0.000(14) C36 0.15(2) 0.18(2) 0.19(2) 0.063(18) 0.053(17) 0.002(17) C41 0.055(7) 0.082(8) 0.038(6) 0.004(6) 0.010(6) -0.004(6) C42 0.071(8) 0.090(9) 0.060(7) -0.010(6) 0.004(7) -0.018(8) C43 0.045(7) 0.097(10) 0.050(6) -0.013(7) 0.018(6) -0.011(7) C44 0.069(9) 0.112(12) 0.047(7) -0.002(8) 0.026(7) -0.005(9) C45 0.114(11) 0.169(14) 0.074(10) -0.012(11) -0.009(9) -0.018(10) C46 0.125(13) 0.194(17) 0.078(11) -0.043(12) -0.001(11) -0.020(12) C47 0.131(14) 0.204(19) 0.093(11) -0.050(13) 0.025(12) -0.035(13) C48 0.141(17) 0.22(2) 0.096(13) -0.043(16) -0.004(14) -0.049(17) C49 0.120(12) 0.161(14) 0.092(11) -0.032(11) 0.031(9) -0.013(11) C50 0.149(16) 0.173(16) 0.095(13) -0.037(13) 0.009(11) -0.001(13) C51 0.168(19) 0.20(2) 0.123(16) -0.015(15) 0.027(13) -0.016(16) C52 0.19(2) 0.20(2) 0.15(2) -0.007(19) 0.012(17) -0.017(19) C53 0.158(15) 0.155(13) 0.117(13) 0.025(11) -0.003(13) 0.005(13) C54 0.187(19) 0.211(19) 0.173(19) 0.035(16) -0.013(17) -0.025(16) C55 0.23(2) 0.24(2) 0.20(2) 0.008(18) -0.02(2) -0.03(2) C56 0.24(3) 0.27(3) 0.23(3) 0.00(2) -0.01(2) -0.03(3) C61 0.058(10) 0.058(10) 0.069(11) 0.003(9) 0.010(8) 0.000(8) C62 0.076(13) 0.17(2) 0.052(10) -0.026(13) 0.006(9) 0.018(14) C63 0.091(16) 0.16(3) 0.075(14) -0.001(15) 0.043(13) 0.000(16) C64 0.118(18) 0.106(19) 0.040(9) 0.023(10) -0.004(10) -0.017(14) C65 0.113(17) 0.092(17) 0.055(11) 0.014(10) 0.015(11) -0.011(12) C66 0.041(9) 0.115(17) 0.084(13) 0.015(12) 0.025(9) -0.009(10) C67 0.050(9) 0.090(13) 0.033(7) 0.008(8) 0.001(6) 0.011(9) C68 0.058(10) 0.106(14) 0.051(9) -0.002(9) 0.017(8) 0.003(10) C69 0.051(9) 0.086(13) 0.052(9) 0.014(9) 0.000(7) 0.019(9) C70 0.053(8) 0.068(11) 0.040(7) 0.001(7) 0.007(6) 0.009(8) C71 0.026(7) 0.074(12) 0.072(11) 0.017(9) 0.006(7) 0.006(7) C72 0.065(11) 0.084(14) 0.070(12) -0.016(10) 0.011(9) -0.007(10) C73 0.105(16) 0.090(16) 0.075(13) 0.033(12) 0.029(11) 0.017(13) C74 0.14(2) 0.094(19) 0.108(19) 0.046(16) 0.039(17) 0.007(16) C75 0.083(14) 0.073(15) 0.14(2) 0.052(16) 0.012(15) 0.006(11) C76 0.087(16) 0.11(2) 0.13(2) -0.056(19) 0.019(15) -0.035(15) C100 0.052(6) 0.075(8) 0.041(6) 0.000(5) 0.010(5) 0.003(6) O1 0.057(6) 0.060(7) 0.069(7) 0.006(5) 0.026(5) -0.008(5) O2 0.046(5) 0.080(6) 0.050(5) 0.014(4) 0.012(4) 0.015(4) O4 0.071(6) 0.084(7) 0.050(5) -0.002(5) 0.001(5) -0.014(5) O6 0.083(8) 0.070(8) 0.043(6) -0.001(5) -0.002(5) 0.013(6) N1 0.082(11) 0.121(15) 0.085(12) -0.005(10) 0.030(9) 0.044(11) N2 0.049(7) 0.115(14) 0.039(7) 0.005(7) 0.006(6) 0.004(8) N3 0.068(10) 0.066(11) 0.109(14) 0.000(9) -0.005(9) 0.009(8) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.07900(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au1 . Au2 1_455 3.1347(9) yes Au1 . P1 . 2.278(5) yes Au1 . C4 . 1.993(14) yes Au2 . P2 . 2.259(5) yes Au2 . C24 . 2.006(13) yes Au3 . P4 . 2.262(5) yes Au3 . C44 . 2.027(18) yes P1 . C5 . 1.859(9) yes P1 . C9 . 1.862(9) yes P1 . C13 . 1.852(9) yes P2 . C25 . 1.857(9) yes P2 . C29 . 1.853(9) yes P2 . C33 . 1.847(9) yes P4 . C45 . 1.856(9) yes P4 . C49 . 1.851(9) yes P4 . C53 . 1.857(9) yes C1 . C100 . 1.53(2) yes C1 . O1 . 1.425(18) yes C1 . H11 . 0.930 no C1 . H12 . 0.930 no C2 . C3 . 1.46(3) yes C2 . O1 . 1.45(2) yes C2 . H21 . 0.930 no C2 . H22 . 0.930 no C3 . C4 . 1.17(2) yes C5 . C6 . 1.505(16) yes C5 . H51 . 0.930 no C5 . H52 . 0.930 no C6 . C7 . 1.509(17) yes C6 . H61 . 0.930 no C6 . H62 . 0.930 no C7 . C8 . 1.505(17) yes C7 . H71 . 0.930 no C7 . H72 . 0.930 no C8 . H81 . 0.930 no C8 . H82 . 0.930 no C8 . H83 . 0.930 no C9 . C10 . 1.483(17) yes C9 . H91 . 0.930 no C9 . H92 . 0.930 no C10 . C11 . 1.507(18) yes C10 . H101 . 0.930 no C10 . H102 . 0.930 no C11 . C12 . 1.499(18) yes C11 . H111 . 0.930 no C11 . H112 . 0.930 no C12 . H121 . 0.930 no C12 . H122 . 0.930 no C12 . H123 . 0.930 no C13 . C14 . 1.475(17) yes C13 . H131 . 0.930 no C13 . H132 . 0.930 no C14 . C15 . 1.525(18) yes C14 . H141 . 0.930 no C14 . H142 . 0.930 no C15 . C16 . 1.497(18) yes C15 . H151 . 0.930 no C15 . H152 . 0.930 no C16 . H161 . 0.930 no C16 . H162 . 0.930 no C16 . H163 . 0.930 no C21 . C100 . 1.53(2) yes C21 . O2 . 1.399(18) yes C21 . H211 . 0.930 no C21 . H212 . 0.930 no C22 . C23 . 1.49(2) yes C22 . O2 . 1.408(18) yes C22 . H221 . 0.930 no C22 . H222 . 0.930 no C23 . C24 . 1.18(2) yes C25 . C26 . 1.510(15) yes C25 . H251 . 0.930 no C25 . H252 . 0.930 no C26 . C27 . 1.494(16) yes C26 . H261 . 0.930 no C26 . H262 . 0.930 no C27 . C28 . 1.493(17) yes C27 . H271 . 0.930 no C27 . H272 . 0.930 no C28 . H281 . 0.930 no C28 . H282 . 0.930 no C28 . H283 . 0.930 no C29 . C30 . 1.476(18) yes C29 . H291 . 0.930 no C29 . H292 . 0.930 no C30 . C31 . 1.530(18) yes C30 . H301 . 0.930 no C30 . H302 . 0.930 no C31 . C32 . 1.506(18) yes C31 . H311 . 0.930 no C31 . H312 . 0.930 no C32 . H321 . 0.930 no C32 . H322 . 0.930 no C32 . H323 . 0.930 no C33 . C34 . 1.464(18) yes C33 . H331 . 0.930 no C33 . H332 . 0.930 no C34 . C35 . 1.518(18) yes C34 . H341 . 0.930 no C34 . H342 . 0.930 no C35 . C36 . 1.489(18) yes C35 . H351 . 0.930 no C35 . H352 . 0.930 no C36 . H361 . 0.930 no C36 . H362 . 0.930 no C36 . H363 . 0.930 no C41 . C100 . 1.52(2) yes C41 . O4 . 1.391(19) yes C41 . H411 . 0.930 no C41 . H412 . 0.930 no C42 . C43 . 1.47(2) yes C42 . O4 . 1.42(2) yes C42 . H421 . 0.930 no C42 . H422 . 0.930 no C43 . C44 . 1.16(2) yes C45 . C46 . 1.479(18) yes C45 . H451 . 0.930 no C45 . H452 . 0.930 no C46 . C47 . 1.503(18) yes C46 . H461 . 0.930 no C46 . H462 . 0.930 no C47 . C48 . 1.493(17) yes C47 . H471 . 0.930 no C47 . H472 . 0.930 no C48 . H481 . 0.930 no C48 . H482 . 0.930 no C48 . H483 . 0.930 no C49 . C50 . 1.466(18) yes C49 . H491 . 0.930 no C49 . H492 . 0.930 no C50 . C51 . 1.520(18) yes C50 . H501 . 0.930 no C50 . H502 . 0.930 no C51 . C52 . 1.474(18) yes C51 . H511 . 0.930 no C51 . H512 . 0.930 no C52 . H521 . 0.930 no C52 . H522 . 0.930 no C52 . H523 . 0.930 no C53 . C54 . 1.535(10) yes C53 . H531 . 0.930 no C53 . H532 . 0.930 no C54 . C55 . 1.531(10) yes C54 . H541 . 0.930 no C54 . H542 . 0.930 no C55 . C56 . 1.538(10) yes C55 . H551 . 0.930 no C55 . H552 . 0.930 no C56 . H561 . 0.930 no C56 . H562 . 0.930 no C56 . H563 . 0.930 no C61 . C100 . 1.51(2) yes C61 . O6 . 1.43(2) yes C61 . H611 . 0.930 no C61 . H612 . 0.930 no C62 . C63 . 1.38(3) yes C62 . N1 . 1.31(2) yes C62 . H621 . 0.930 no C63 . C64 . 1.37(3) yes C63 . H631 . 0.930 no C64 . C65 . 1.40(3) yes C64 . H641 . 0.930 no C65 . C66 . 1.40(3) yes C65 . H651 . 0.930 no C66 . C67 . 1.48(3) yes C66 . N1 . 1.35(3) yes C67 . C68 . 1.39(2) yes C67 . N2 . 1.30(2) yes C68 . C69 . 1.39(2) yes C68 . H681 . 0.930 no C69 . C70 . 1.35(2) yes C69 . O6 . 1.377(19) yes C70 . C71 . 1.38(2) yes C70 . H701 . 0.930 no C71 . C72 . 1.52(3) yes C71 . N2 . 1.33(2) yes C72 . C73 . 1.35(3) yes C72 . N3 . 1.33(2) yes C73 . C74 . 1.38(3) yes C73 . H731 . 0.930 no C74 . C75 . 1.36(4) yes C74 . H741 . 0.930 no C75 . C76 . 1.30(4) yes C75 . H751 . 0.930 no C76 . N3 . 1.48(3) yes C76 . H761 . 0.930 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Au2 1_455 Au1 . P1 . 100.43(13) yes Au2 1_455 Au1 . C4 . 87.3(5) yes P1 . Au1 . C4 . 171.7(5) yes Au1 1_655 Au2 . P2 . 100.68(13) yes Au1 1_655 Au2 . C24 . 82.9(4) yes P2 . Au2 . C24 . 176.4(4) yes P4 . Au3 . C44 . 174.3(6) yes Au1 . P1 . C5 . 111.4(6) yes Au1 . P1 . C9 . 116.2(8) yes C5 . P1 . C9 . 112.0(12) yes Au1 . P1 . C13 . 117.8(7) yes C5 . P1 . C13 . 101.8(9) yes C9 . P1 . C13 . 95.9(11) yes Au2 . P2 . C25 . 115.9(5) yes Au2 . P2 . C29 . 116.7(9) yes C25 . P2 . C29 . 114.5(11) yes Au2 . P2 . C33 . 116.2(10) yes C25 . P2 . C33 . 109.6(12) yes C29 . P2 . C33 . 78.1(14) yes Au3 . P4 . C45 . 113.8(9) yes Au3 . P4 . C49 . 110.2(9) yes C45 . P4 . C49 . 101.0(12) yes Au3 . P4 . C53 . 125.3(9) yes C45 . P4 . C53 . 104.1(13) yes C49 . P4 . C53 . 99.0(14) yes C100 . C1 . O1 . 108.4(14) yes C100 . C1 . H11 . 110.1 no O1 . C1 . H11 . 109.9 no C100 . C1 . H12 . 109.6 no O1 . C1 . H12 . 109.4 no H11 . C1 . H12 . 109.5 no C3 . C2 . O1 . 112.1(15) yes C3 . C2 . H21 . 109.2 no O1 . C2 . H21 . 109.3 no C3 . C2 . H22 . 108.3 no O1 . C2 . H22 . 108.4 no H21 . C2 . H22 . 109.5 no C2 . C3 . C4 . 176.3(18) yes Au1 . C4 . C3 . 178.5(16) yes P1 . C5 . C6 . 111.9(11) yes P1 . C5 . H51 . 108.6 no C6 . C5 . H51 . 108.3 no P1 . C5 . H52 . 108.8 no C6 . C5 . H52 . 109.7 no H51 . C5 . H52 . 109.5 no C5 . C6 . C7 . 114.1(14) yes C5 . C6 . H61 . 109.1 no C7 . C6 . H61 . 108.8 no C5 . C6 . H62 . 107.8 no C7 . C6 . H62 . 107.5 no H61 . C6 . H62 . 109.5 no C6 . C7 . C8 . 113.9(19) yes C6 . C7 . H71 . 107.8 no C8 . C7 . H71 . 108.6 no C6 . C7 . H72 . 109.2 no C8 . C7 . H72 . 107.9 no H71 . C7 . H72 . 109.5 no C7 . C8 . H81 . 109.8 no C7 . C8 . H82 . 108.9 no H81 . C8 . H82 . 109.5 no C7 . C8 . H83 . 109.7 no H81 . C8 . H83 . 109.5 no H82 . C8 . H83 . 109.5 no P1 . C9 . C10 . 116.9(15) yes P1 . C9 . H91 . 107.5 no C10 . C9 . H91 . 107.4 no P1 . C9 . H92 . 107.5 no C10 . C9 . H92 . 107.9 no H91 . C9 . H92 . 109.5 no C9 . C10 . C11 . 107.6(18) yes C9 . C10 . H101 . 110.2 no C11 . C10 . H101 . 110.2 no C9 . C10 . H102 . 109.8 no C11 . C10 . H102 . 109.5 no H101 . C10 . H102 . 109.5 no C10 . C11 . C12 . 128(3) yes C10 . C11 . H111 . 104.4 no C12 . C11 . H111 . 104.8 no C10 . C11 . H112 . 104.7 no C12 . C11 . H112 . 104.6 no H111 . C11 . H112 . 109.5 no C11 . C12 . H121 . 109.6 no C11 . C12 . H122 . 109.3 no H121 . C12 . H122 . 109.5 no C11 . C12 . H123 . 109.5 no H121 . C12 . H123 . 109.5 no H122 . C12 . H123 . 109.5 no P1 . C13 . C14 . 116.6(14) yes P1 . C13 . H131 . 106.8 no C14 . C13 . H131 . 107.2 no P1 . C13 . H132 . 107.6 no C14 . C13 . H132 . 109.0 no H131 . C13 . H132 . 109.5 no C13 . C14 . C15 . 106.2(19) yes C13 . C14 . H141 . 111.5 no C15 . C14 . H141 . 110.9 no C13 . C14 . H142 . 109.1 no C15 . C14 . H142 . 109.6 no H141 . C14 . H142 . 109.5 no C14 . C15 . C16 . 109(3) yes C14 . C15 . H151 . 108.5 no C16 . C15 . H151 . 108.6 no C14 . C15 . H152 . 110.2 no C16 . C15 . H152 . 110.9 no H151 . C15 . H152 . 109.5 no C15 . C16 . H161 . 107.6 no C15 . C16 . H162 . 111.5 no H161 . C16 . H162 . 109.5 no C15 . C16 . H163 . 109.2 no H161 . C16 . H163 . 109.5 no H162 . C16 . H163 . 109.5 no C100 . C21 . O2 . 109.5(12) yes C100 . C21 . H211 . 109.5 no O2 . C21 . H211 . 110.0 no C100 . C21 . H212 . 109.1 no O2 . C21 . H212 . 109.2 no H211 . C21 . H212 . 109.5 no C23 . C22 . O2 . 114.2(14) yes C23 . C22 . H221 . 108.3 no O2 . C22 . H221 . 108.4 no C23 . C22 . H222 . 108.4 no O2 . C22 . H222 . 108.1 no H221 . C22 . H222 . 109.5 no C22 . C23 . C24 . 178.5(16) yes Au2 . C24 . C23 . 175.0(15) yes P2 . C25 . C26 . 114.3(11) yes P2 . C25 . H251 . 107.4 no C26 . C25 . H251 . 107.6 no P2 . C25 . H252 . 108.7 no C26 . C25 . H252 . 109.3 no H251 . C25 . H252 . 109.5 no C25 . C26 . C27 . 113.3(14) yes C25 . C26 . H261 . 109.6 no C27 . C26 . H261 . 108.4 no C25 . C26 . H262 . 107.8 no C27 . C26 . H262 . 108.2 no H261 . C26 . H262 . 109.5 no C26 . C27 . C28 . 113.6(17) yes C26 . C27 . H271 . 108.4 no C28 . C27 . H271 . 108.0 no C26 . C27 . H272 . 108.5 no C28 . C27 . H272 . 108.9 no H271 . C27 . H272 . 109.5 no C27 . C28 . H281 . 109.6 no C27 . C28 . H282 . 109.9 no H281 . C28 . H282 . 109.5 no C27 . C28 . H283 . 109.0 no H281 . C28 . H283 . 109.5 no H282 . C28 . H283 . 109.5 no P2 . C29 . C30 . 101.9(15) yes P2 . C29 . H291 . 111.0 no C30 . C29 . H291 . 112.1 no P2 . C29 . H292 . 110.4 no C30 . C29 . H292 . 111.9 no H291 . C29 . H292 . 109.5 no C29 . C30 . C31 . 108(2) yes C29 . C30 . H301 . 109.7 no C31 . C30 . H301 . 109.6 no C29 . C30 . H302 . 111.1 no C31 . C30 . H302 . 109.4 no H301 . C30 . H302 . 109.5 no C30 . C31 . C32 . 108(2) yes C30 . C31 . H311 . 110.0 no C32 . C31 . H311 . 109.0 no C30 . C31 . H312 . 110.1 no C32 . C31 . H312 . 110.2 no H311 . C31 . H312 . 109.5 no C31 . C32 . H321 . 110.0 no C31 . C32 . H322 . 109.8 no H321 . C32 . H322 . 109.5 no C31 . C32 . H323 . 108.6 no H321 . C32 . H323 . 109.5 no H322 . C32 . H323 . 109.5 no P2 . C33 . C34 . 111.6(18) yes P2 . C33 . H331 . 108.7 no C34 . C33 . H331 . 111.3 no P2 . C33 . H332 . 106.4 no C34 . C33 . H332 . 109.2 no H331 . C33 . H332 . 109.5 no C33 . C34 . C35 . 106(2) yes C33 . C34 . H341 . 109.1 no C35 . C34 . H341 . 109.1 no C33 . C34 . H342 . 113.2 no C35 . C34 . H342 . 109.6 no H341 . C34 . H342 . 109.5 no C34 . C35 . C36 . 108(3) yes C34 . C35 . H351 . 110.7 no C36 . C35 . H351 . 109.9 no C34 . C35 . H352 . 110.0 no C36 . C35 . H352 . 108.7 no H351 . C35 . H352 . 109.5 no C35 . C36 . H361 . 110.3 no C35 . C36 . H362 . 108.4 no H361 . C36 . H362 . 109.5 no C35 . C36 . H363 . 109.7 no H361 . C36 . H363 . 109.5 no H362 . C36 . H363 . 109.5 no C100 . C41 . O4 . 110.0(12) yes C100 . C41 . H411 . 109.6 no O4 . C41 . H411 . 109.1 no C100 . C41 . H412 . 109.2 no O4 . C41 . H412 . 109.5 no H411 . C41 . H412 . 109.5 no C43 . C42 . O4 . 114.3(16) yes C43 . C42 . H421 . 108.2 no O4 . C42 . H421 . 108.3 no C43 . C42 . H422 . 108.3 no O4 . C42 . H422 . 108.3 no H421 . C42 . H422 . 109.5 no C42 . C43 . C44 . 176.4(19) yes Au3 . C44 . C43 . 172.2(17) yes P4 . C45 . C46 . 111.5(15) yes P4 . C45 . H451 . 108.1 no C46 . C45 . H451 . 107.8 no P4 . C45 . H452 . 109.2 no C46 . C45 . H452 . 110.8 no H451 . C45 . H452 . 109.5 no C45 . C46 . C47 . 112(2) yes C45 . C46 . H461 . 110.4 no C47 . C46 . H461 . 109.4 no C45 . C46 . H462 . 108.0 no C47 . C46 . H462 . 107.9 no H461 . C46 . H462 . 109.5 no C46 . C47 . C48 . 115(2) yes C46 . C47 . H471 . 107.2 no C48 . C47 . H471 . 107.6 no C46 . C47 . H472 . 109.1 no C48 . C47 . H472 . 108.0 no H471 . C47 . H472 . 109.5 no C47 . C48 . H481 . 109.9 no C47 . C48 . H482 . 109.4 no H481 . C48 . H482 . 109.5 no C47 . C48 . H483 . 109.1 no H481 . C48 . H483 . 109.5 no H482 . C48 . H483 . 109.5 no P4 . C49 . C50 . 116.8(18) yes P4 . C49 . H491 . 106.6 no C50 . C49 . H491 . 107.0 no P4 . C49 . H492 . 107.3 no C50 . C49 . H492 . 109.5 no H491 . C49 . H492 . 109.5 no C49 . C50 . C51 . 98(2) yes C49 . C50 . H501 . 113.7 no C51 . C50 . H501 . 112.5 no C49 . C50 . H502 . 110.7 no C51 . C50 . H502 . 111.8 no H501 . C50 . H502 . 109.5 no C50 . C51 . C52 . 94(3) yes C50 . C51 . H511 . 112.4 no C52 . C51 . H511 . 114.2 no C50 . C51 . H512 . 114.4 no C52 . C51 . H512 . 111.7 no H511 . C51 . H512 . 109.5 no C51 . C52 . H521 . 108.8 no C51 . C52 . H522 . 108.5 no H521 . C52 . H522 . 109.5 no C51 . C52 . H523 . 111.0 no H521 . C52 . H523 . 109.5 no H522 . C52 . H523 . 109.5 no P4 . C53 . C54 . 101(2) yes P4 . C53 . H531 . 111.2 no C54 . C53 . H531 . 112.7 no P4 . C53 . H532 . 111.0 no C54 . C53 . H532 . 111.3 no H531 . C53 . H532 . 109.5 no C53 . C54 . C55 . 114.0(9) yes C53 . C54 . H541 . 106.4 no C55 . C54 . H541 . 107.3 no C53 . C54 . H542 . 109.9 no C55 . C54 . H542 . 109.6 no H541 . C54 . H542 . 109.5 no C54 . C55 . C56 . 114.2(9) yes C54 . C55 . H551 . 109.3 no C56 . C55 . H551 . 108.9 no C54 . C55 . H552 . 107.1 no C56 . C55 . H552 . 107.8 no H551 . C55 . H552 . 109.5 no C55 . C56 . H561 . 109.4 no C55 . C56 . H562 . 108.9 no H561 . C56 . H562 . 109.5 no C55 . C56 . H563 . 110.0 no H561 . C56 . H563 . 109.5 no H562 . C56 . H563 . 109.5 no C100 . C61 . O6 . 110.2(13) yes C100 . C61 . H611 . 109.4 no O6 . C61 . H611 . 109.4 no C100 . C61 . H612 . 109.0 no O6 . C61 . H612 . 109.4 no H611 . C61 . H612 . 109.5 no C63 . C62 . N1 . 124(2) yes C63 . C62 . H621 . 117.9 no N1 . C62 . H621 . 117.6 no C62 . C63 . C64 . 117(2) yes C62 . C63 . H631 . 121.8 no C64 . C63 . H631 . 120.9 no C63 . C64 . C65 . 120.1(20) yes C63 . C64 . H641 . 120.2 no C65 . C64 . H641 . 119.6 no C64 . C65 . C66 . 117(2) yes C64 . C65 . H651 . 121.4 no C66 . C65 . H651 . 121.4 no C65 . C66 . C67 . 119.1(19) yes C65 . C66 . N1 . 122(2) yes C67 . C66 . N1 . 118.5(18) yes C66 . C67 . C68 . 118.0(18) yes C66 . C67 . N2 . 119.3(14) yes C68 . C67 . N2 . 122.6(16) yes C67 . C68 . C69 . 117.6(19) yes C67 . C68 . H681 . 121.4 no C69 . C68 . H681 . 121.0 no C68 . C69 . C70 . 120.0(15) yes C68 . C69 . O6 . 114.0(16) yes C70 . C69 . O6 . 126.0(15) yes C69 . C70 . C71 . 117.7(15) yes C69 . C70 . H701 . 121.4 no C71 . C70 . H701 . 121.0 no C70 . C71 . C72 . 121.7(16) yes C70 . C71 . N2 . 123.4(16) yes C72 . C71 . N2 . 114.9(15) yes C71 . C72 . C73 . 123.7(18) yes C71 . C72 . N3 . 110.7(17) yes C73 . C72 . N3 . 126(2) yes C72 . C73 . C74 . 120(2) yes C72 . C73 . H731 . 120.1 no C74 . C73 . H731 . 120.3 no C73 . C74 . C75 . 118(2) yes C73 . C74 . H741 . 120.7 no C75 . C74 . H741 . 120.9 no C74 . C75 . C76 . 121(2) yes C74 . C75 . H751 . 119.5 no C76 . C75 . H751 . 119.6 no C75 . C76 . N3 . 123(2) yes C75 . C76 . H761 . 118.3 no N3 . C76 . H761 . 118.5 no C21 . C100 . C1 . 108.6(14) yes C21 . C100 . C41 . 111.7(13) yes C1 . C100 . C41 . 109.7(13) yes C21 . C100 . C61 . 109.0(13) yes C1 . C100 . C61 . 110.4(14) yes C41 . C100 . C61 . 107.6(14) yes C2 . O1 . C1 . 111.3(13) yes C22 . O2 . C21 . 111.5(11) yes C42 . O4 . C41 . 113.9(13) yes C61 . O6 . C69 . 118.1(13) yes C66 . N1 . C62 . 117.9(20) yes C71 . N2 . C67 . 118.6(14) yes C76 . N3 . C72 . 112.3(20) yes