# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Sukwon Hong' _publ_contact_author_address ; P.O.Box 117200 Gainesville Florida United States 32611-7200 ; _publ_contact_author_email sukwon@ufl.edu loop_ _publ_author_name D.Hirsch-Weil K.Abboud S.Hong # Attachment '- 9.cif' data_dhw6 _database_code_depnum_ccdc_archive 'CCDC 782787' #TrackingRef '- 9.cif' _audit_update_record ; 2009-09-22 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C33 H38 Au Cl N2' _chemical_formula_weight 695.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.074(5) _cell_length_b 11.168(5) _cell_length_c 22.310(8) _cell_angle_alpha 90.00 _cell_angle_beta 93.82(1) _cell_angle_gamma 90.00 _cell_volume 3002(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 241 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 28.0 _exptl_crystal_description blocks _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.538 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1384 _exptl_absorpt_coefficient_mu 5.013 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.5221 _exptl_absorpt_correction_T_max 0.8642 _exptl_absorpt_process_details 'based on measured indexed crystal faces, Bruker SHELXTL v6.12 (Bruker 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 31564 _diffrn_reflns_av_R_equivalents 0.0246 _diffrn_reflns_av_sigmaI/netI 0.0493 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 27.50 _reflns_number_total 12574 _reflns_number_gt 11154 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2 (Bruker, 2008)' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT (Bruker, 2008)' _computing_structure_solution 'Bruker SHELXTL (Bruker, 2008)' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The asymmetric unit consists of two chemically equivalent but crystallographically independent. The data was checked for higher symmetry, in specific checked for the possibility of the space group being P2~1~m. No possible solution was found. Additionally, the two molecules in the asymmetric unit do not have neither a mirror symmetry nor an inversion symmetry. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.006(4) _refine_ls_number_reflns 12574 _refine_ls_number_parameters 679 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0300 _refine_ls_R_factor_gt 0.0232 _refine_ls_wR_factor_ref 0.0442 _refine_ls_wR_factor_gt 0.0424 _refine_ls_goodness_of_fit_ref 0.919 _refine_ls_restrained_S_all 0.919 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.942275(9) 0.748786(14) 1.013888(5) 0.01738(3) Uani 1 1 d . . . Au2 Au 0.563102(9) 0.255383(15) 0.502799(5) 0.01797(3) Uani 1 1 d . . . Cl1 Cl 0.98068(8) 0.83229(9) 1.10662(4) 0.0238(2) Uani 1 1 d . . . Cl2 Cl 0.63847(8) 0.33401(9) 0.42031(4) 0.0252(2) Uani 1 1 d . . . N1 N 0.9468(2) 0.6994(3) 0.88162(12) 0.0163(7) Uani 1 1 d . . . N2 N 0.8287(2) 0.5883(3) 0.92154(13) 0.0166(7) Uani 1 1 d . . . N3 N 0.4151(2) 0.2106(2) 0.60451(12) 0.0156(7) Uani 1 1 d . . . N4 N 0.5589(2) 0.0969(3) 0.61016(13) 0.0173(7) Uani 1 1 d . . . C1 C 0.9037(3) 0.6734(3) 0.93452(16) 0.0164(8) Uani 1 1 d . . . C2 C 0.7551(3) 0.5321(3) 0.96400(17) 0.0210(9) Uani 1 1 d . . . H2A H 0.7901 0.5404 1.0057 0.025 Uiso 1 1 calc R . . C3 C 0.7474(3) 0.3999(4) 0.94820(17) 0.0243(9) Uani 1 1 d . . . H3A H 0.8210 0.3620 0.9567 0.029 Uiso 1 1 calc R . . H3B H 0.6942 0.3604 0.9737 0.029 Uiso 1 1 calc R . . C4 C 0.7101(3) 0.3816(3) 0.88265(17) 0.0227(9) Uani 1 1 d . . . C5 C 0.6397(3) 0.2909(3) 0.86285(19) 0.0293(10) Uani 1 1 d . . . H5A H 0.6111 0.2384 0.8915 0.035 Uiso 1 1 calc R . . C6 C 0.6092(3) 0.2737(4) 0.80247(18) 0.0310(11) Uani 1 1 d . . . H6A H 0.5610 0.2097 0.7901 0.037 Uiso 1 1 calc R . . C7 C 0.6496(3) 0.3506(4) 0.76035(18) 0.0277(9) Uani 1 1 d . . . H7A H 0.6293 0.3397 0.7188 0.033 Uiso 1 1 calc R . . C8 C 0.7199(3) 0.4436(3) 0.77914(17) 0.0214(8) Uani 1 1 d . . . H8A H 0.7470 0.4966 0.7502 0.026 Uiso 1 1 calc R . . C9 C 0.7510(3) 0.4600(3) 0.83931(16) 0.0174(8) Uani 1 1 d . . . C10 C 0.8249(3) 0.5561(4) 0.86046(18) 0.0159(9) Uani 1 1 d . . . C11 C 0.9011(3) 0.6265(3) 0.83585(15) 0.0152(8) Uani 1 1 d . . . C12 C 0.9439(3) 0.6293(3) 0.77506(16) 0.0169(8) Uani 1 1 d . . . C13 C 0.9961(3) 0.5283(3) 0.75276(16) 0.0210(8) Uani 1 1 d . . . H13A H 0.9997 0.4562 0.7754 0.025 Uiso 1 1 calc R . . C14 C 1.0427(3) 0.5332(4) 0.69746(16) 0.0267(9) Uani 1 1 d . . . H14A H 1.0783 0.4645 0.6826 0.032 Uiso 1 1 calc R . . C15 C 1.0376(3) 0.6369(4) 0.66426(17) 0.0275(10) Uani 1 1 d . . . H15A H 1.0705 0.6400 0.6268 0.033 Uiso 1 1 calc R . . C16 C 0.9847(3) 0.7367(5) 0.68519(15) 0.0293(9) Uani 1 1 d . . . H16A H 0.9801 0.8080 0.6619 0.035 Uiso 1 1 calc R . . C17 C 0.9380(3) 0.7326(4) 0.74051(14) 0.0224(9) Uani 1 1 d . . . H17A H 0.9018 0.8014 0.7548 0.027 Uiso 1 1 calc R . . C18 C 1.0285(3) 0.7922(3) 0.87539(15) 0.0166(8) Uani 1 1 d . . . C19 C 1.1401(3) 0.7600(5) 0.87578(13) 0.0195(8) Uani 1 1 d . . . C20 C 1.2180(3) 0.8520(4) 0.87277(19) 0.0231(10) Uani 1 1 d . . . H20A H 1.2947 0.8332 0.8724 0.028 Uiso 1 1 calc R . . C21 C 1.1846(3) 0.9687(4) 0.87034(17) 0.0281(10) Uani 1 1 d . . . H21A H 1.2387 1.0303 0.8691 0.034 Uiso 1 1 calc R . . C22 C 1.0730(3) 0.9992(4) 0.86958(16) 0.0248(9) Uani 1 1 d . . . H22A H 1.0518 1.0811 0.8685 0.030 Uiso 1 1 calc R . . C23 C 0.9920(3) 0.9109(3) 0.87031(15) 0.0192(8) Uani 1 1 d . . . C24 C 1.1789(3) 0.6299(4) 0.8811(2) 0.0218(10) Uani 1 1 d . . . H24A H 1.1121 0.5779 0.8734 0.026 Uiso 1 1 calc R . . C25 C 1.2265(4) 0.6034(4) 0.94343(18) 0.0393(11) Uani 1 1 d . . . H25A H 1.2430 0.5177 0.9471 0.059 Uiso 1 1 calc R . . H25B H 1.1727 0.6257 0.9725 0.059 Uiso 1 1 calc R . . H25C H 1.2950 0.6495 0.9515 0.059 Uiso 1 1 calc R . . C26 C 1.2608(4) 0.5983(4) 0.83420(19) 0.0372(11) Uani 1 1 d . . . H26A H 1.2797 0.5131 0.8374 0.056 Uiso 1 1 calc R . . H26B H 1.3283 0.6463 0.8412 0.056 Uiso 1 1 calc R . . H26C H 1.2269 0.6150 0.7939 0.056 Uiso 1 1 calc R . . C27 C 0.8702(3) 0.9445(4) 0.86384(19) 0.0223(10) Uani 1 1 d . . . H27A H 0.8264 0.8693 0.8566 0.027 Uiso 1 1 calc R . . C28 C 0.8432(4) 1.0298(4) 0.80961(18) 0.0327(10) Uani 1 1 d . . . H28A H 0.8723 0.9955 0.7734 0.049 Uiso 1 1 calc R . . H28B H 0.8776 1.1080 0.8179 0.049 Uiso 1 1 calc R . . H28C H 0.7625 1.0395 0.8033 0.049 Uiso 1 1 calc R . . C29 C 0.8328(4) 1.0018(4) 0.92027(18) 0.0336(11) Uani 1 1 d . . . H29A H 0.8518 0.9495 0.9547 0.050 Uiso 1 1 calc R . . H29B H 0.7523 1.0140 0.9163 0.050 Uiso 1 1 calc R . . H29C H 0.8700 1.0793 0.9265 0.050 Uiso 1 1 calc R . . C30 C 0.6421(3) 0.5928(4) 0.96107(17) 0.0243(9) Uani 1 1 d . . . H30A H 0.5919 0.5437 0.9844 0.029 Uiso 1 1 calc R . . H30B H 0.6118 0.5920 0.9187 0.029 Uiso 1 1 calc R . . C31 C 0.6379(3) 0.7228(4) 0.98426(16) 0.0276(11) Uani 1 1 d . . . H31A H 0.6957 0.7706 0.9648 0.033 Uiso 1 1 calc R . . C32 C 0.6609(3) 0.7302(4) 1.05196(16) 0.0337(11) Uani 1 1 d . . . H32A H 0.6561 0.8138 1.0649 0.051 Uiso 1 1 calc R . . H32B H 0.7355 0.6993 1.0630 0.051 Uiso 1 1 calc R . . H32C H 0.6059 0.6822 1.0717 0.051 Uiso 1 1 calc R . . C33 C 0.5255(3) 0.7770(5) 0.96717(19) 0.0475(14) Uani 1 1 d . . . H33A H 0.5265 0.8624 0.9774 0.071 Uiso 1 1 calc R . . H33B H 0.4688 0.7363 0.9891 0.071 Uiso 1 1 calc R . . H33C H 0.5083 0.7676 0.9239 0.071 Uiso 1 1 calc R . . C34 C 0.5076(3) 0.1832(3) 0.57634(15) 0.0175(8) Uani 1 1 d . . . C35 C 0.6659(3) 0.0384(4) 0.59997(17) 0.0211(9) Uani 1 1 d . . . H35A H 0.6798 0.0446 0.5564 0.025 Uiso 1 1 calc R . . C36 C 0.6536(3) -0.0932(3) 0.61619(18) 0.0256(9) Uani 1 1 d . . . H36A H 0.5998 -0.1313 0.5866 0.031 Uiso 1 1 calc R . . H36B H 0.7260 -0.1338 0.6135 0.031 Uiso 1 1 calc R . . C37 C 0.6146(3) -0.1109(3) 0.67856(17) 0.0221(9) Uani 1 1 d . . . C38 C 0.6495(3) -0.2051(3) 0.7152(2) 0.0333(11) Uani 1 1 d . . . H38A H 0.7021 -0.2603 0.7014 0.040 Uiso 1 1 calc R . . C39 C 0.6103(3) -0.2211(4) 0.7709(2) 0.0406(13) Uani 1 1 d . . . H39A H 0.6352 -0.2869 0.7952 0.049 Uiso 1 1 calc R . . C40 C 0.5341(3) -0.1404(4) 0.7915(2) 0.0357(11) Uani 1 1 d . . . H40A H 0.5080 -0.1500 0.8305 0.043 Uiso 1 1 calc R . . C41 C 0.4959(3) -0.0464(4) 0.75576(18) 0.0296(10) Uani 1 1 d . . . H41A H 0.4420 0.0071 0.7697 0.036 Uiso 1 1 calc R . . C42 C 0.5363(3) -0.0296(3) 0.69912(17) 0.0206(8) Uani 1 1 d . . . C43 C 0.4980(3) 0.0676(3) 0.65911(15) 0.0165(8) Uani 1 1 d . . . C44 C 0.4081(3) 0.1394(3) 0.65622(16) 0.0176(8) Uani 1 1 d . . . C45 C 0.3094(3) 0.1464(3) 0.69245(16) 0.0183(8) Uani 1 1 d . . . C46 C 0.2301(3) 0.0577(4) 0.68790(17) 0.0314(10) Uani 1 1 d . . . H46A H 0.2412 -0.0110 0.6640 0.038 Uiso 1 1 calc R . . C47 C 0.1339(4) 0.0688(5) 0.71828(19) 0.0422(12) Uani 1 1 d . . . H47A H 0.0787 0.0081 0.7147 0.051 Uiso 1 1 calc R . . C48 C 0.1183(3) 0.1680(4) 0.75373(17) 0.0317(10) Uani 1 1 d . . . H48A H 0.0514 0.1766 0.7735 0.038 Uiso 1 1 calc R . . C49 C 0.1991(3) 0.2544(6) 0.76056(14) 0.0286(8) Uani 1 1 d . . . H49A H 0.1895 0.3211 0.7861 0.034 Uiso 1 1 calc R . . C50 C 0.2950(3) 0.2433(5) 0.72986(14) 0.0257(8) Uani 1 1 d . . . H50A H 0.3512 0.3028 0.7346 0.031 Uiso 1 1 calc R . . C51 C 0.3308(3) 0.2948(3) 0.58198(15) 0.0180(8) Uani 1 1 d . . . C52 C 0.2444(2) 0.2537(5) 0.54355(12) 0.0182(7) Uani 1 1 d . . . C53 C 0.1654(3) 0.3378(4) 0.52183(17) 0.0247(9) Uani 1 1 d . . . H53A H 0.1044 0.3124 0.4959 0.030 Uiso 1 1 calc R . . C54 C 0.1751(3) 0.4554(4) 0.53741(18) 0.0233(9) Uani 1 1 d . . . H54A H 0.1224 0.5115 0.5209 0.028 Uiso 1 1 calc R . . C55 C 0.2608(3) 0.4940(3) 0.57700(16) 0.0224(9) Uani 1 1 d . . . H55A H 0.2650 0.5760 0.5881 0.027 Uiso 1 1 calc R . . C56 C 0.3406(3) 0.4146(3) 0.60065(16) 0.0176(8) Uani 1 1 d . . . C57 C 0.4323(3) 0.4556(4) 0.64551(17) 0.0215(9) Uani 1 1 d . . . H57A H 0.4617 0.3835 0.6679 0.026 Uiso 1 1 calc R . . C58 C 0.3916(3) 0.5452(4) 0.69182(17) 0.0286(10) Uani 1 1 d . . . H58A H 0.3240 0.5144 0.7083 0.043 Uiso 1 1 calc R . . H58B H 0.3758 0.6224 0.6722 0.043 Uiso 1 1 calc R . . H58C H 0.4493 0.5558 0.7244 0.043 Uiso 1 1 calc R . . C59 C 0.5280(3) 0.5111(4) 0.61341(18) 0.0247(9) Uani 1 1 d . . . H59A H 0.5547 0.4536 0.5845 0.037 Uiso 1 1 calc R . . H59B H 0.5886 0.5317 0.6430 0.037 Uiso 1 1 calc R . . H59C H 0.5019 0.5837 0.5922 0.037 Uiso 1 1 calc R . . C60 C 0.2337(3) 0.1229(3) 0.52320(17) 0.0230(9) Uani 1 1 d . . . H60A H 0.2924 0.0757 0.5465 0.028 Uiso 1 1 calc R . . C61 C 0.2533(3) 0.1107(4) 0.45702(18) 0.0332(11) Uani 1 1 d . . . H61A H 0.3262 0.1441 0.4495 0.050 Uiso 1 1 calc R . . H61B H 0.1954 0.1542 0.4331 0.050 Uiso 1 1 calc R . . H61C H 0.2511 0.0258 0.4458 0.050 Uiso 1 1 calc R . . C62 C 0.1202(3) 0.0693(4) 0.5361(2) 0.0313(11) Uani 1 1 d . . . H62A H 0.1211 -0.0172 0.5290 0.047 Uiso 1 1 calc R . . H62B H 0.0620 0.1064 0.5096 0.047 Uiso 1 1 calc R . . H62C H 0.1053 0.0847 0.5781 0.047 Uiso 1 1 calc R . . C63 C 0.7614(3) 0.0988(4) 0.63689(17) 0.0233(9) Uani 1 1 d . . . H63A H 0.8287 0.0491 0.6341 0.028 Uiso 1 1 calc R . . H63B H 0.7432 0.0990 0.6795 0.028 Uiso 1 1 calc R . . C64 C 0.7899(3) 0.2277(4) 0.61936(15) 0.0249(10) Uani 1 1 d . . . H64A H 0.7202 0.2765 0.6175 0.030 Uiso 1 1 calc R . . C65 C 0.8718(3) 0.2818(4) 0.66674(18) 0.0404(13) Uani 1 1 d . . . H65A H 0.8435 0.2716 0.7066 0.061 Uiso 1 1 calc R . . H65B H 0.8812 0.3672 0.6585 0.061 Uiso 1 1 calc R . . H65C H 0.9436 0.2411 0.6656 0.061 Uiso 1 1 calc R . . C66 C 0.8395(3) 0.2334(5) 0.55836(16) 0.0311(10) Uani 1 1 d . . . H66A H 0.8524 0.3172 0.5478 0.047 Uiso 1 1 calc R . . H66B H 0.7879 0.1969 0.5278 0.047 Uiso 1 1 calc R . . H66C H 0.9101 0.1898 0.5602 0.047 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01726(6) 0.01807(7) 0.01724(6) -0.00193(12) 0.00440(4) -0.00205(10) Au2 0.01465(6) 0.02079(8) 0.01862(6) 0.00082(12) 0.00215(4) 0.00105(10) Cl1 0.0273(5) 0.0241(5) 0.0203(5) -0.0044(4) 0.0029(4) -0.0043(4) Cl2 0.0265(5) 0.0255(5) 0.0242(5) 0.0041(4) 0.0060(4) -0.0018(4) N1 0.0136(16) 0.0185(16) 0.0174(16) -0.0035(12) 0.0055(12) 0.0014(12) N2 0.0117(16) 0.0152(17) 0.0235(17) 0.0000(14) 0.0054(12) 0.0000(13) N3 0.0087(14) 0.0175(18) 0.0210(16) 0.0003(12) 0.0044(11) 0.0007(11) N4 0.0133(16) 0.0173(17) 0.0214(17) 0.0001(13) 0.0008(13) 0.0022(13) C1 0.0167(19) 0.0124(19) 0.020(2) 0.0028(15) 0.0051(15) 0.0035(15) C2 0.015(2) 0.025(2) 0.024(2) 0.0036(17) 0.0090(15) -0.0044(16) C3 0.021(2) 0.021(2) 0.031(2) 0.0026(18) 0.0094(17) -0.0054(18) C4 0.018(2) 0.017(2) 0.033(2) 0.0005(17) 0.0064(17) 0.0023(16) C5 0.021(2) 0.023(2) 0.044(3) 0.0000(17) 0.0054(18) -0.0056(16) C6 0.0199(19) 0.022(3) 0.051(2) -0.006(2) -0.0004(17) -0.0071(17) C7 0.021(2) 0.029(2) 0.032(2) -0.0081(19) -0.0039(17) 0.0012(19) C8 0.0142(19) 0.024(2) 0.026(2) -0.0024(17) 0.0013(16) 0.0023(16) C9 0.0105(18) 0.015(2) 0.027(2) -0.0027(16) 0.0029(15) 0.0019(15) C10 0.013(2) 0.019(2) 0.016(2) -0.0013(16) -0.0015(16) 0.0001(17) C11 0.0153(19) 0.0143(19) 0.0160(19) -0.0027(15) 0.0006(14) 0.0021(15) C12 0.0128(18) 0.021(2) 0.0171(19) -0.0002(16) 0.0009(14) -0.0065(16) C13 0.023(2) 0.019(2) 0.022(2) -0.0009(16) 0.0017(16) -0.0020(16) C14 0.025(2) 0.033(3) 0.023(2) -0.0104(19) 0.0065(17) 0.0008(19) C15 0.027(2) 0.039(3) 0.017(2) -0.0048(18) 0.0089(17) -0.006(2) C16 0.038(2) 0.029(3) 0.0215(18) 0.009(2) 0.0070(14) -0.004(3) C17 0.0253(18) 0.022(3) 0.0205(17) -0.0019(19) 0.0033(13) 0.001(2) C18 0.021(2) 0.017(2) 0.0123(17) -0.0010(13) 0.0060(15) -0.0046(15) C19 0.0170(16) 0.027(2) 0.0148(15) -0.002(2) 0.0030(12) -0.006(2) C20 0.012(2) 0.034(3) 0.023(2) -0.0031(19) 0.0018(18) -0.0052(19) C21 0.027(2) 0.030(3) 0.028(2) 0.0019(19) 0.0009(18) -0.0163(19) C22 0.034(2) 0.020(2) 0.020(2) 0.0014(17) 0.0021(18) -0.0050(18) C23 0.022(2) 0.022(2) 0.0148(19) -0.0014(16) 0.0041(15) -0.0041(17) C24 0.009(2) 0.028(3) 0.030(2) -0.0025(19) 0.0066(18) -0.0021(18) C25 0.049(3) 0.036(3) 0.034(3) 0.005(2) 0.004(2) 0.011(2) C26 0.032(3) 0.038(3) 0.043(3) -0.012(2) 0.011(2) 0.004(2) C27 0.021(2) 0.017(2) 0.029(2) 0.0028(18) 0.002(2) 0.0012(19) C28 0.039(3) 0.030(3) 0.030(2) 0.0021(19) 0.0011(19) 0.008(2) C29 0.033(3) 0.036(3) 0.033(3) 0.003(2) 0.013(2) 0.009(2) C30 0.014(2) 0.029(2) 0.030(2) -0.0006(18) 0.0087(16) -0.0017(17) C31 0.0222(19) 0.028(3) 0.034(2) 0.0064(18) 0.0129(15) 0.0053(17) C32 0.026(2) 0.029(3) 0.047(2) -0.007(2) 0.0096(16) 0.006(2) C33 0.044(3) 0.054(4) 0.045(2) 0.010(2) 0.015(2) 0.025(2) C34 0.0106(18) 0.023(2) 0.0188(19) -0.0023(16) -0.0003(14) 0.0011(15) C35 0.0114(19) 0.027(2) 0.024(2) 0.0005(17) -0.0006(15) 0.0039(17) C36 0.017(2) 0.019(2) 0.040(2) -0.0046(18) -0.0039(17) 0.0073(17) C37 0.0124(19) 0.020(2) 0.033(2) 0.0027(18) -0.0029(16) -0.0022(16) C38 0.021(2) 0.019(2) 0.059(3) 0.0093(19) -0.007(2) 0.0041(17) C39 0.033(2) 0.035(3) 0.053(3) 0.023(2) -0.008(2) 0.006(2) C40 0.030(2) 0.038(3) 0.038(3) 0.020(2) -0.002(2) -0.003(2) C41 0.028(2) 0.028(2) 0.032(2) 0.0078(19) 0.0006(18) -0.0022(19) C42 0.0127(19) 0.020(2) 0.028(2) 0.0045(17) -0.0035(16) -0.0030(16) C43 0.015(2) 0.020(2) 0.0149(19) 0.0026(16) 0.0010(15) 0.0018(16) C44 0.0182(19) 0.014(2) 0.021(2) 0.0019(15) 0.0008(15) -0.0002(15) C45 0.0168(19) 0.022(2) 0.0160(19) 0.0046(16) 0.0032(15) 0.0046(16) C46 0.034(2) 0.036(3) 0.025(2) -0.0055(19) 0.0100(18) -0.011(2) C47 0.030(3) 0.061(4) 0.036(3) -0.003(2) 0.011(2) -0.026(2) C48 0.022(2) 0.050(3) 0.025(2) 0.010(2) 0.0096(17) 0.007(2) C49 0.0301(19) 0.027(2) 0.0309(18) 0.002(3) 0.0145(14) 0.004(3) C50 0.0218(17) 0.023(2) 0.0328(19) 0.003(3) 0.0093(13) -0.003(3) C51 0.0138(18) 0.023(2) 0.0188(19) 0.0040(14) 0.0100(15) 0.0094(15) C52 0.0158(15) 0.0212(18) 0.0181(15) 0.003(3) 0.0055(11) -0.004(2) C53 0.0122(19) 0.035(3) 0.027(2) 0.0006(19) -0.0010(16) 0.0068(18) C54 0.018(2) 0.028(2) 0.025(2) 0.0104(18) 0.0060(18) 0.0092(18) C55 0.021(2) 0.019(2) 0.028(2) 0.0020(17) 0.0060(17) 0.0035(17) C56 0.0130(19) 0.020(2) 0.020(2) 0.0012(16) 0.0060(15) 0.0030(16) C57 0.019(2) 0.023(2) 0.023(2) 0.0016(17) 0.0015(17) 0.0022(18) C58 0.027(2) 0.032(3) 0.027(2) -0.0065(19) 0.0054(18) -0.0023(19) C59 0.018(2) 0.023(2) 0.032(2) 0.0024(19) -0.0010(17) -0.0026(17) C60 0.013(2) 0.022(2) 0.034(2) 0.0014(18) -0.0024(17) -0.0003(17) C61 0.032(3) 0.027(3) 0.042(3) -0.013(2) 0.012(2) -0.004(2) C62 0.022(2) 0.029(3) 0.044(3) -0.004(2) 0.012(2) -0.005(2) C63 0.014(2) 0.028(2) 0.028(2) -0.0020(18) -0.0022(16) 0.0037(17) C64 0.0161(17) 0.026(3) 0.032(2) -0.0075(19) 0.0021(14) 0.0012(17) C65 0.028(2) 0.048(4) 0.045(3) -0.014(2) 0.0003(19) -0.002(2) C66 0.0212(18) 0.029(3) 0.043(2) -0.002(2) 0.0041(15) -0.003(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1 1.988(4) . ? Au1 Cl1 2.289(2) . ? Au2 C34 1.984(4) . ? Au2 Cl2 2.2824(19) . ? N1 C1 1.353(4) . ? N1 C11 1.391(4) . ? N1 C18 1.444(4) . ? N2 C1 1.331(5) . ? N2 C10 1.407(5) . ? N2 C2 1.481(4) . ? N3 C34 1.353(4) . ? N3 C44 1.409(4) . ? N3 C51 1.451(4) . ? N4 C34 1.349(5) . ? N4 C43 1.396(5) . ? N4 C35 1.478(5) . ? C2 C3 1.519(5) . ? C2 C30 1.521(5) . ? C2 H2A 1.0000 . ? C3 C4 1.515(5) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.376(5) . ? C4 C9 1.417(5) . ? C5 C6 1.386(5) . ? C5 H5A 0.9500 . ? C6 C7 1.385(6) . ? C6 H6A 0.9500 . ? C7 C8 1.389(5) . ? C7 H7A 0.9500 . ? C8 C9 1.382(5) . ? C8 H8A 0.9500 . ? C9 C10 1.454(5) . ? C10 C11 1.354(5) . ? C11 C12 1.483(5) . ? C12 C17 1.387(6) . ? C12 C13 1.400(5) . ? C13 C14 1.391(5) . ? C13 H13A 0.9500 . ? C14 C15 1.374(6) . ? C14 H14A 0.9500 . ? C15 C16 1.381(6) . ? C15 H15A 0.9500 . ? C16 C17 1.391(5) . ? C16 H16A 0.9500 . ? C17 H17A 0.9500 . ? C18 C19 1.393(5) . ? C18 C23 1.400(5) . ? C19 C20 1.398(6) . ? C19 C24 1.529(7) . ? C20 C21 1.364(6) . ? C20 H20A 0.9500 . ? C21 C22 1.389(5) . ? C21 H21A 0.9500 . ? C22 C23 1.390(5) . ? C22 H22A 0.9500 . ? C23 C27 1.515(5) . ? C24 C25 1.499(6) . ? C24 C26 1.527(5) . ? C24 H24A 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C29 1.508(6) . ? C27 C28 1.557(6) . ? C27 H27A 1.0000 . ? 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 C31 1.544(6) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C33 1.512(5) . ? C31 C32 1.520(5) . ? C31 H31A 1.0000 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C35 C36 1.523(6) . ? C35 C63 1.529(5) . ? C35 H35A 1.0000 . ? C36 C37 1.511(5) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.381(5) . ? C37 C42 1.409(5) . ? C38 C39 1.371(6) . ? C38 H38A 0.9500 . ? C39 C40 1.389(6) . ? C39 H39A 0.9500 . ? C40 C41 1.379(6) . ? C40 H40A 0.9500 . ? C41 C42 1.397(5) . ? C41 H41A 0.9500 . ? C42 C43 1.462(5) . ? C43 C44 1.347(5) . ? C44 C45 1.486(5) . ? C45 C46 1.376(5) . ? C45 C50 1.385(6) . ? C46 C47 1.389(6) . ? C46 H46A 0.9500 . ? C47 C48 1.382(6) . ? C47 H47A 0.9500 . ? C48 C49 1.373(7) . ? C48 H48A 0.9500 . ? C49 C50 1.390(4) . ? C49 H49A 0.9500 . ? C50 H50A 0.9500 . ? C51 C52 1.384(5) . ? C51 C56 1.404(5) . ? C52 C53 1.401(6) . ? C52 C60 1.533(6) . ? C53 C54 1.361(6) . ? C53 H53A 0.9500 . ? C54 C55 1.384(5) . ? C54 H54A 0.9500 . ? C55 C56 1.388(5) . ? C55 H55A 0.9500 . ? C56 C57 1.513(5) . ? C57 C59 1.531(5) . ? C57 C58 1.542(5) . ? C57 H57A 1.0000 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 C61 1.517(5) . ? C60 C62 1.540(5) . ? C60 H60A 1.0000 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C64 1.537(6) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.524(5) . ? C64 C66 1.525(5) . ? C64 H64A 1.0000 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? 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 C1 Au1 Cl1 177.79(10) . . ? C34 Au2 Cl2 176.17(10) . . ? C1 N1 C11 111.0(3) . . ? C1 N1 C18 122.9(3) . . ? C11 N1 C18 126.1(3) . . ? C1 N2 C10 111.8(3) . . ? C1 N2 C2 126.3(3) . . ? C10 N2 C2 121.9(3) . . ? C34 N3 C44 110.4(3) . . ? C34 N3 C51 124.6(3) . . ? C44 N3 C51 124.8(3) . . ? C34 N4 C43 111.0(3) . . ? C34 N4 C35 127.1(3) . . ? C43 N4 C35 121.9(3) . . ? N2 C1 N1 105.0(3) . . ? N2 C1 Au1 127.7(3) . . ? N1 C1 Au1 127.3(3) . . ? N2 C2 C3 107.1(3) . . ? N2 C2 C30 111.0(3) . . ? C3 C2 C30 112.5(3) . . ? N2 C2 H2A 108.7 . . ? C3 C2 H2A 108.7 . . ? C30 C2 H2A 108.7 . . ? C4 C3 C2 111.4(3) . . ? C4 C3 H3A 109.4 . . ? C2 C3 H3A 109.4 . . ? C4 C3 H3B 109.4 . . ? C2 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? C5 C4 C9 118.1(4) . . ? C5 C4 C3 123.1(3) . . ? C9 C4 C3 118.7(3) . . ? C4 C5 C6 122.2(4) . . ? C4 C5 H5A 118.9 . . ? C6 C5 H5A 118.9 . . ? C7 C6 C5 119.3(4) . . ? C7 C6 H6A 120.3 . . ? C5 C6 H6A 120.3 . . ? C6 C7 C8 119.7(4) . . ? C6 C7 H7A 120.2 . . ? C8 C7 H7A 120.2 . . ? C9 C8 C7 120.9(4) . . ? C9 C8 H8A 119.5 . . ? C7 C8 H8A 119.5 . . ? C8 C9 C4 119.7(3) . . ? C8 C9 C10 122.3(3) . . ? C4 C9 C10 117.9(3) . . ? C11 C10 N2 105.3(3) . . ? C11 C10 C9 135.7(4) . . ? N2 C10 C9 118.9(3) . . ? C10 C11 N1 106.8(3) . . ? C10 C11 C12 132.1(3) . . ? N1 C11 C12 120.9(3) . . ? C17 C12 C13 118.7(3) . . ? C17 C12 C11 121.2(3) . . ? C13 C12 C11 120.0(3) . . ? C14 C13 C12 120.1(4) . . ? C14 C13 H13A 119.9 . . ? C12 C13 H13A 119.9 . . ? C15 C14 C13 120.3(4) . . ? C15 C14 H14A 119.9 . . ? C13 C14 H14A 119.9 . . ? C14 C15 C16 120.2(4) . . ? C14 C15 H15A 119.9 . . ? C16 C15 H15A 119.9 . . ? C15 C16 C17 119.8(4) . . ? C15 C16 H16A 120.1 . . ? C17 C16 H16A 120.1 . . ? C12 C17 C16 120.8(4) . . ? C12 C17 H17A 119.6 . . ? C16 C17 H17A 119.6 . . ? C19 C18 C23 123.0(4) . . ? C19 C18 N1 118.8(3) . . ? C23 C18 N1 118.3(3) . . ? C18 C19 C20 117.6(4) . . ? C18 C19 C24 122.5(4) . . ? C20 C19 C24 119.9(3) . . ? C21 C20 C19 120.4(4) . . ? C21 C20 H20A 119.8 . . ? C19 C20 H20A 119.8 . . ? C20 C21 C22 121.2(4) . . ? C20 C21 H21A 119.4 . . ? C22 C21 H21A 119.4 . . ? C21 C22 C23 120.6(4) . . ? C21 C22 H22A 119.7 . . ? C23 C22 H22A 119.7 . . ? C22 C23 C18 117.0(4) . . ? C22 C23 C27 120.1(4) . . ? C18 C23 C27 122.8(3) . . ? C25 C24 C26 111.4(4) . . ? C25 C24 C19 110.8(3) . . ? C26 C24 C19 112.1(3) . . ? C25 C24 H24A 107.4 . . ? C26 C24 H24A 107.4 . . ? C19 C24 H24A 107.4 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C29 C27 C23 111.6(4) . . ? C29 C27 C28 109.3(4) . . ? C23 C27 C28 112.2(3) . . ? C29 C27 H27A 107.9 . . ? C23 C27 H27A 107.9 . . ? C28 C27 H27A 107.9 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C2 C30 C31 117.0(3) . . ? C2 C30 H30A 108.1 . . ? C31 C30 H30A 108.1 . . ? C2 C30 H30B 108.1 . . ? C31 C30 H30B 108.1 . . ? H30A C30 H30B 107.3 . . ? C33 C31 C32 109.3(3) . . ? C33 C31 C30 109.9(3) . . ? C32 C31 C30 112.1(3) . . ? C33 C31 H31A 108.5 . . ? C32 C31 H31A 108.5 . . ? C30 C31 H31A 108.5 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N4 C34 N3 105.4(3) . . ? N4 C34 Au2 125.8(3) . . ? N3 C34 Au2 128.8(3) . . ? N4 C35 C36 106.9(3) . . ? N4 C35 C63 110.9(3) . . ? C36 C35 C63 112.4(3) . . ? N4 C35 H35A 108.9 . . ? C36 C35 H35A 108.9 . . ? C63 C35 H35A 108.9 . . ? C37 C36 C35 112.7(3) . . ? C37 C36 H36A 109.1 . . ? C35 C36 H36A 109.1 . . ? C37 C36 H36B 109.1 . . ? C35 C36 H36B 109.1 . . ? H36A C36 H36B 107.8 . . ? C38 C37 C42 118.9(4) . . ? C38 C37 C36 122.9(4) . . ? C42 C37 C36 118.2(3) . . ? C39 C38 C37 121.7(4) . . ? C39 C38 H38A 119.1 . . ? C37 C38 H38A 119.1 . . ? C38 C39 C40 119.4(4) . . ? C38 C39 H39A 120.3 . . ? C40 C39 H39A 120.3 . . ? C41 C40 C39 120.5(4) . . ? C41 C40 H40A 119.8 . . ? C39 C40 H40A 119.8 . . ? C40 C41 C42 120.1(4) . . ? C40 C41 H41A 120.0 . . ? C42 C41 H41A 120.0 . . ? C41 C42 C37 119.4(4) . . ? C41 C42 C43 122.4(4) . . ? C37 C42 C43 118.2(3) . . ? C44 C43 N4 106.8(3) . . ? C44 C43 C42 133.8(3) . . ? N4 C43 C42 119.3(3) . . ? C43 C44 N3 106.4(3) . . ? C43 C44 C45 132.7(3) . . ? N3 C44 C45 120.7(3) . . ? C46 C45 C50 119.5(3) . . ? C46 C45 C44 120.1(3) . . ? C50 C45 C44 120.4(3) . . ? C45 C46 C47 120.0(4) . . ? C45 C46 H46A 120.0 . . ? C47 C46 H46A 120.0 . . ? C48 C47 C46 120.0(4) . . ? C48 C47 H47A 120.0 . . ? C46 C47 H47A 120.0 . . ? C49 C48 C47 120.3(4) . . ? C49 C48 H48A 119.9 . . ? C47 C48 H48A 119.9 . . ? C48 C49 C50 119.5(5) . . ? C48 C49 H49A 120.2 . . ? C50 C49 H49A 120.2 . . ? C45 C50 C49 120.5(4) . . ? C45 C50 H50A 119.7 . . ? C49 C50 H50A 119.7 . . ? C52 C51 C56 123.0(4) . . ? C52 C51 N3 118.8(4) . . ? C56 C51 N3 118.1(3) . . ? C51 C52 C53 117.3(5) . . ? C51 C52 C60 123.0(4) . . ? C53 C52 C60 119.6(3) . . ? C54 C53 C52 120.9(4) . . ? C54 C53 H53A 119.5 . . ? C52 C53 H53A 119.5 . . ? C53 C54 C55 120.7(4) . . ? C53 C54 H54A 119.6 . . ? C55 C54 H54A 119.6 . . ? C54 C55 C56 121.0(4) . . ? C54 C55 H55A 119.5 . . ? C56 C55 H55A 119.5 . . ? C55 C56 C51 116.9(3) . . ? C55 C56 C57 121.2(4) . . ? C51 C56 C57 121.9(3) . . ? C56 C57 C59 110.8(3) . . ? C56 C57 C58 112.8(3) . . ? C59 C57 C58 109.5(3) . . ? C56 C57 H57A 107.9 . . ? C59 C57 H57A 107.9 . . ? C58 C57 H57A 107.9 . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C61 C60 C52 111.0(3) . . ? C61 C60 C62 110.2(3) . . ? C52 C60 C62 111.9(3) . . ? C61 C60 H60A 107.8 . . ? C52 C60 H60A 107.8 . . ? C62 C60 H60A 107.8 . . ? C60 C61 H61A 109.5 . . ? C60 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C60 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C60 C62 H62A 109.5 . . ? C60 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C60 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C35 C63 C64 116.8(3) . . ? C35 C63 H63A 108.1 . . ? C64 C63 H63A 108.1 . . ? C35 C63 H63B 108.1 . . ? C64 C63 H63B 108.1 . . ? H63A C63 H63B 107.3 . . ? C65 C64 C66 109.1(3) . . ? C65 C64 C63 109.9(3) . . ? C66 C64 C63 112.0(3) . . ? C65 C64 H64A 108.6 . . ? C66 C64 H64A 108.6 . . ? C63 C64 H64A 108.6 . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.341 _refine_diff_density_min -0.688 _refine_diff_density_rms 0.086 # Attachment '- 10.cif' data_dhw10 _database_code_depnum_ccdc_archive 'CCDC 782788' #TrackingRef '- 10.cif' _audit_update_record ; 2010-02-02 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H32 Au Cl N2' _chemical_formula_weight 616.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 9.4129(6) _cell_length_b 16.7290(11) _cell_length_c 17.6201(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2774.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 283 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 28.0 _exptl_crystal_description plates _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.477 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1216 _exptl_absorpt_coefficient_mu 5.413 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.3165 _exptl_absorpt_correction_T_max 0.5441 _exptl_absorpt_process_details 'based on measured indexed crystal faces, Bruker SHELXTL v6.12 (Bruker 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 43949 _diffrn_reflns_av_R_equivalents 0.0281 _diffrn_reflns_av_sigmaI/netI 0.0273 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 27.50 _reflns_number_total 6356 _reflns_number_gt 6106 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker APEX2 (Bruker, 2008)' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT (Bruker, 2008)' _computing_structure_solution 'Bruker SHELXTL (Bruker, 2008)' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; The asymmetric unit consists of the complex and a disordered dichloromethane solvent molecule. The latter molecules was disordered and could not be modeled properly, thus program SQUEEZE, a part of the PLATON package of crystallographic software, was used to calculate the solvent disorder area and remove its contribution to the overall intensity data. Judging by the total count of electrons calculated by program SQUEEZE, it looks like the solvent exists in about 80% occupancy and disordered by the 21 screw axis of symmetry along the a-axis. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+6.6738P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.009(6) _refine_ls_number_reflns 6356 _refine_ls_number_parameters 281 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0216 _refine_ls_R_factor_gt 0.0201 _refine_ls_wR_factor_ref 0.0569 _refine_ls_wR_factor_gt 0.0562 _refine_ls_goodness_of_fit_ref 0.849 _refine_ls_restrained_S_all 0.849 _refine_ls_shift/su_max 0.016 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.548866(14) 0.540477(8) 0.382068(8) 0.02132(4) Uani 1 1 d . . . Cl1 Cl 0.70495(11) 0.61338(7) 0.31106(6) 0.0317(2) Uani 1 1 d . . . N1 N 0.2738(3) 0.4622(2) 0.42499(18) 0.0222(6) Uani 1 1 d . . . N2 N 0.4276(3) 0.44694(19) 0.51300(17) 0.0201(6) Uani 1 1 d . . . C1 C 0.4101(4) 0.4787(2) 0.4433(2) 0.0204(8) Uani 1 1 d . . . C2 C 0.2042(4) 0.4812(2) 0.3527(2) 0.0239(8) Uani 1 1 d . . . H2A H 0.2503 0.5299 0.3308 0.029 Uiso 1 1 calc R . . C3 C 0.0487(4) 0.5018(2) 0.3727(3) 0.0305(9) Uani 1 1 d . . . H3A H 0.0464 0.5497 0.4057 0.037 Uiso 1 1 calc R . . H3B H -0.0044 0.5142 0.3257 0.037 Uiso 1 1 calc R . . C4 C -0.0198(4) 0.4339(2) 0.4122(2) 0.0203(8) Uani 1 1 d . . . C5 C -0.1556(4) 0.4069(2) 0.3950(2) 0.0244(8) Uani 1 1 d . . . H5A H -0.2100 0.4339 0.3575 0.029 Uiso 1 1 calc R . . C6 C -0.2138(4) 0.3399(3) 0.4323(2) 0.0253(8) Uani 1 1 d . . . H6A H -0.3065 0.3217 0.4196 0.030 Uiso 1 1 calc R . . C7 C -0.1363(4) 0.3008(2) 0.4872(2) 0.0232(8) Uani 1 1 d . . . H7A H -0.1764 0.2563 0.5130 0.028 Uiso 1 1 calc R . . C8 C 0.0000(4) 0.3260(2) 0.5051(2) 0.0203(7) Uani 1 1 d . . . H8A H 0.0535 0.2980 0.5423 0.024 Uiso 1 1 calc R . . C9 C 0.0592(4) 0.3926(2) 0.4688(2) 0.0193(7) Uani 1 1 d . . . C10 C 0.2051(4) 0.4203(2) 0.4828(2) 0.0198(7) Uani 1 1 d . . . C11 C 0.3022(4) 0.4132(2) 0.5406(2) 0.0205(7) Uani 1 1 d . . . C12 C 0.2999(4) 0.3831(2) 0.6188(2) 0.0213(7) Uani 1 1 d . . . C13 C 0.1744(4) 0.3759(2) 0.6611(2) 0.0216(8) Uani 1 1 d . . . H13A H 0.0862 0.3916 0.6395 0.026 Uiso 1 1 calc R . . C14 C 0.1787(5) 0.3461(3) 0.7338(2) 0.0273(9) Uani 1 1 d . . . H14A H 0.0932 0.3408 0.7621 0.033 Uiso 1 1 calc R . . C15 C 0.3085(5) 0.3237(2) 0.7664(2) 0.0286(9) Uani 1 1 d . . . H15A H 0.3109 0.3020 0.8162 0.034 Uiso 1 1 calc R . . C16 C 0.4334(5) 0.3333(2) 0.7256(2) 0.0253(8) Uani 1 1 d . . . H16A H 0.5217 0.3198 0.7484 0.030 Uiso 1 1 calc R . . C17 C 0.4309(4) 0.3623(2) 0.6522(2) 0.0210(7) Uani 1 1 d . . . C18 C 0.5639(4) 0.3718(2) 0.6057(2) 0.0247(8) Uani 1 1 d . . . H18A H 0.5746 0.3250 0.5717 0.030 Uiso 1 1 calc R . . H18B H 0.6473 0.3733 0.6398 0.030 Uiso 1 1 calc R . . C19 C 0.5598(4) 0.4492(2) 0.5574(2) 0.0221(7) Uani 1 1 d . . . H19A H 0.6417 0.4480 0.5213 0.027 Uiso 1 1 calc R . . C20 C 0.2108(5) 0.4141(3) 0.2938(3) 0.0311(10) Uani 1 1 d . . . H20A H 0.1634 0.4334 0.2471 0.037 Uiso 1 1 calc R . . H20B H 0.1541 0.3686 0.3132 0.037 Uiso 1 1 calc R . . C21 C 0.3576(5) 0.3822(3) 0.2715(2) 0.0320(9) Uani 1 1 d . . . H21A H 0.4274 0.4272 0.2734 0.038 Uiso 1 1 calc R . . C22 C 0.4081(5) 0.3155(3) 0.3263(3) 0.0384(11) Uani 1 1 d . . . H22A H 0.4113 0.3364 0.3782 0.058 Uiso 1 1 calc R . . H22B H 0.5031 0.2974 0.3114 0.058 Uiso 1 1 calc R . . H22C H 0.3418 0.2704 0.3241 0.058 Uiso 1 1 calc R . . C23 C 0.3541(7) 0.3481(4) 0.1895(3) 0.0470(13) Uani 1 1 d . . . H23A H 0.4486 0.3281 0.1759 0.071 Uiso 1 1 calc R . . H23B H 0.3263 0.3905 0.1541 0.071 Uiso 1 1 calc R . . H23C H 0.2852 0.3043 0.1869 0.071 Uiso 1 1 calc R . . C24 C 0.5689(4) 0.5264(2) 0.6039(2) 0.0213(8) Uani 1 1 d . . . H24A H 0.4852 0.5293 0.6377 0.026 Uiso 1 1 calc R . . H24B H 0.5639 0.5724 0.5686 0.026 Uiso 1 1 calc R . . C25 C 0.7033(5) 0.5347(3) 0.6522(2) 0.0305(8) Uani 1 1 d . . . H25A H 0.6998 0.4941 0.6938 0.037 Uiso 1 1 calc R . . C26 C 0.7084(6) 0.6178(3) 0.6878(3) 0.0390(11) Uani 1 1 d . . . H26A H 0.6226 0.6265 0.7182 0.059 Uiso 1 1 calc R . . H26B H 0.7137 0.6582 0.6477 0.059 Uiso 1 1 calc R . . H26C H 0.7923 0.6221 0.7205 0.059 Uiso 1 1 calc R . . C27 C 0.8384(5) 0.5204(3) 0.6049(3) 0.0432(13) Uani 1 1 d . . . H27A H 0.9222 0.5259 0.6374 0.065 Uiso 1 1 calc R . . H27B H 0.8431 0.5598 0.5638 0.065 Uiso 1 1 calc R . . H27C H 0.8358 0.4664 0.5833 0.065 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01767(6) 0.02105(7) 0.02525(6) 0.00146(6) 0.00315(6) -0.00203(6) Cl1 0.0255(5) 0.0318(5) 0.0377(5) 0.0057(4) 0.0096(4) -0.0053(4) N1 0.0180(15) 0.0180(14) 0.0305(16) 0.0068(15) 0.0006(12) 0.0038(14) N2 0.0160(16) 0.0195(16) 0.0247(15) -0.0010(12) 0.0020(11) -0.0006(12) C1 0.0191(18) 0.0153(18) 0.0267(19) -0.0016(13) 0.0004(14) 0.0013(13) C2 0.0181(18) 0.023(2) 0.0304(19) 0.0111(15) -0.0017(15) 0.0027(14) C3 0.0204(17) 0.0267(19) 0.045(2) 0.0132(17) -0.002(2) 0.0055(17) C4 0.0154(19) 0.0260(19) 0.0196(16) 0.0013(14) 0.0024(14) -0.0016(14) C5 0.0168(17) 0.029(2) 0.027(2) 0.0053(15) 0.0001(15) 0.0015(15) C6 0.0183(19) 0.028(2) 0.030(2) -0.0017(16) -0.0002(15) 0.0004(16) C7 0.0210(19) 0.0220(19) 0.0266(19) -0.0032(15) 0.0047(15) -0.0014(16) C8 0.0193(17) 0.0186(18) 0.0229(18) 0.0013(14) 0.0032(14) 0.0010(14) C9 0.0173(17) 0.0180(17) 0.0226(16) 0.0006(13) -0.0004(15) 0.0011(15) C10 0.0189(19) 0.0174(18) 0.0231(18) 0.0040(14) 0.0041(14) -0.0017(15) C11 0.0171(18) 0.0162(17) 0.0283(19) -0.0010(14) 0.0029(14) -0.0011(14) C12 0.0215(17) 0.0182(16) 0.0241(16) -0.0032(17) -0.0007(16) -0.0019(14) C13 0.0250(19) 0.0200(18) 0.0199(18) -0.0042(14) 0.0026(14) -0.0005(15) C14 0.033(2) 0.026(2) 0.0236(19) -0.0064(16) 0.0066(16) -0.0090(17) C15 0.041(3) 0.023(2) 0.0214(19) -0.0011(15) -0.0029(17) -0.0077(18) C16 0.033(2) 0.0202(18) 0.0230(18) 0.0010(14) -0.0043(16) -0.0049(17) C17 0.026(2) 0.0142(16) 0.0225(17) -0.0041(13) -0.0015(15) -0.0031(14) C18 0.0214(18) 0.0199(17) 0.033(2) -0.0015(15) -0.0005(17) -0.0021(15) C19 0.0178(17) 0.0221(18) 0.0264(17) -0.0011(14) 0.0008(15) -0.0011(17) C20 0.025(2) 0.043(3) 0.026(2) 0.0104(18) -0.0031(17) -0.0050(19) C21 0.027(2) 0.037(2) 0.032(2) 0.0042(19) 0.0016(17) -0.008(2) C22 0.037(3) 0.037(3) 0.042(3) -0.001(2) -0.002(2) 0.002(2) C23 0.052(3) 0.057(3) 0.033(3) -0.004(2) 0.009(2) -0.016(3) C24 0.025(2) 0.0180(17) 0.0209(17) -0.0012(13) 0.0008(14) -0.0023(14) C25 0.036(2) 0.027(2) 0.0287(19) 0.0002(19) -0.0066(17) -0.004(2) C26 0.047(3) 0.040(3) 0.029(2) -0.007(2) -0.003(2) -0.010(2) C27 0.027(2) 0.041(3) 0.062(3) -0.019(2) -0.004(2) -0.0060(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 C1 1.985(4) . ? Au1 Cl1 2.2829(10) . ? N1 C1 1.352(5) . ? N1 C10 1.395(5) . ? N1 C2 1.467(5) . ? N2 C1 1.348(5) . ? N2 C11 1.396(5) . ? N2 C19 1.470(5) . ? C2 C20 1.531(7) . ? C2 C3 1.544(6) . ? C2 H2A 1.0000 . ? C3 C4 1.479(5) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.390(5) . ? C4 C9 1.423(5) . ? C5 C6 1.411(6) . ? C5 H5A 0.9500 . ? C6 C7 1.377(6) . ? C6 H6A 0.9500 . ? C7 C8 1.387(6) . ? C7 H7A 0.9500 . ? C8 C9 1.400(5) . ? C8 H8A 0.9500 . ? C9 C10 1.470(6) . ? C10 C11 1.373(6) . ? C11 C12 1.468(6) . ? C12 C13 1.402(5) . ? C12 C17 1.410(5) . ? C13 C14 1.375(6) . ? C13 H13A 0.9500 . ? C14 C15 1.402(6) . ? C14 H14A 0.9500 . ? C15 C16 1.388(6) . ? C15 H15A 0.9500 . ? C16 C17 1.382(5) . ? C16 H16A 0.9500 . ? C17 C18 1.505(6) . ? C18 C19 1.550(5) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C24 1.531(5) . ? C19 H19A 1.0000 . ? C20 C21 1.533(7) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.551(7) . ? C21 C23 1.553(7) . ? C21 H21A 1.0000 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.531(5) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.526(7) . ? C25 C27 1.540(7) . ? C25 H25A 1.0000 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? 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 C1 Au1 Cl1 178.86(11) . . ? C1 N1 C10 111.6(3) . . ? C1 N1 C2 125.9(3) . . ? C10 N1 C2 122.4(3) . . ? C1 N2 C11 111.9(3) . . ? C1 N2 C19 125.3(3) . . ? C11 N2 C19 122.7(3) . . ? N2 C1 N1 104.6(3) . . ? N2 C1 Au1 128.4(3) . . ? N1 C1 Au1 126.9(3) . . ? N1 C2 C20 114.3(3) . . ? N1 C2 C3 105.9(3) . . ? C20 C2 C3 110.9(3) . . ? N1 C2 H2A 108.5 . . ? C20 C2 H2A 108.5 . . ? C3 C2 H2A 108.5 . . ? C4 C3 C2 110.4(3) . . ? C4 C3 H3A 109.6 . . ? C2 C3 H3A 109.6 . . ? C4 C3 H3B 109.6 . . ? C2 C3 H3B 109.6 . . ? H3A C3 H3B 108.1 . . ? C5 C4 C9 118.4(3) . . ? C5 C4 C3 123.2(4) . . ? C9 C4 C3 118.4(3) . . ? C4 C5 C6 120.9(4) . . ? C4 C5 H5A 119.5 . . ? C6 C5 H5A 119.5 . . ? C7 C6 C5 119.9(4) . . ? C7 C6 H6A 120.0 . . ? C5 C6 H6A 120.0 . . ? C6 C7 C8 120.4(4) . . ? C6 C7 H7A 119.8 . . ? C8 C7 H7A 119.8 . . ? C7 C8 C9 120.4(4) . . ? C7 C8 H8A 119.8 . . ? C9 C8 H8A 119.8 . . ? C8 C9 C4 119.9(4) . . ? C8 C9 C10 123.1(3) . . ? C4 C9 C10 116.9(3) . . ? C11 C10 N1 106.0(3) . . ? C11 C10 C9 136.0(4) . . ? N1 C10 C9 117.9(3) . . ? C10 C11 N2 105.6(3) . . ? C10 C11 C12 135.7(4) . . ? N2 C11 C12 118.6(3) . . ? C13 C12 C17 119.7(4) . . ? C13 C12 C11 122.7(3) . . ? C17 C12 C11 117.6(3) . . ? C14 C13 C12 120.1(4) . . ? C14 C13 H13A 120.0 . . ? C12 C13 H13A 120.0 . . ? C13 C14 C15 120.3(4) . . ? C13 C14 H14A 119.8 . . ? C15 C14 H14A 119.8 . . ? C16 C15 C14 119.7(4) . . ? C16 C15 H15A 120.1 . . ? C14 C15 H15A 120.1 . . ? C15 C16 C17 120.7(4) . . ? C15 C16 H16A 119.6 . . ? C17 C16 H16A 119.6 . . ? C16 C17 C12 119.5(4) . . ? C16 C17 C18 122.2(4) . . ? C12 C17 C18 118.3(3) . . ? C17 C18 C19 111.4(3) . . ? C17 C18 H18A 109.3 . . ? C19 C18 H18A 109.3 . . ? C17 C18 H18B 109.3 . . ? C19 C18 H18B 109.3 . . ? H18A C18 H18B 108.0 . . ? N2 C19 C24 110.7(3) . . ? N2 C19 C18 106.9(3) . . ? C24 C19 C18 114.2(3) . . ? N2 C19 H19A 108.3 . . ? C24 C19 H19A 108.3 . . ? C18 C19 H19A 108.3 . . ? C2 C20 C21 117.7(4) . . ? C2 C20 H20A 107.9 . . ? C21 C20 H20A 107.9 . . ? C2 C20 H20B 107.9 . . ? C21 C20 H20B 107.9 . . ? H20A C20 H20B 107.2 . . ? C22 C21 C20 111.5(4) . . ? C22 C21 C23 108.8(4) . . ? C20 C21 C23 110.3(4) . . ? C22 C21 H21A 108.7 . . ? C20 C21 H21A 108.7 . . ? C23 C21 H21A 108.7 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C19 C24 C25 114.9(3) . . ? C19 C24 H24A 108.6 . . ? C25 C24 H24A 108.6 . . ? C19 C24 H24B 108.6 . . ? C25 C24 H24B 108.6 . . ? H24A C24 H24B 107.5 . . ? C26 C25 C24 109.7(4) . . ? C26 C25 C27 109.8(4) . . ? C24 C25 C27 111.5(4) . . ? C26 C25 H25A 108.6 . . ? C24 C25 H25A 108.6 . . ? C27 C25 H25A 108.6 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.156 _refine_diff_density_min -1.026 _refine_diff_density_rms 0.094 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.053 0.250 0.000 230 74 ' ' 2 0.008 0.750 0.500 230 74 ' ' _platon_squeeze_details ; ;