Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Lawrence Dahl' _publ_contact_author_address ; Department of Chemistry University of Wisconsin-Madison Madison WI 53706 UNITED STATES OF AMERICA ; _publ_contact_author_email DAHL@CHEM.WISC.EDU _publ_section_title ; Syntheses and structural analyses of variable-stoichiometric Au-Pt-Ni carbonyl/phosphine clusters, Pt3(Pt1-xNix)(AuPPh3)2( 2-CO)4(CO)(PPh3)3 and Pt2(Pt2-yNiy)(AuPPh3)2( 2-CO)4(CO)2(PPh3)2, with ligation-induced site-specific Pt/Ni substitutional disorder within butterfly-based Pt3(Pt1-xNix)Au2 and Pt2(Pt2-yNiy)Au2 core-geometries ; loop_ _publ_author_name 'Lawrence Dahl' 'N.de Silva' 'Rita V. Nichiporuk' # Attachment '1b.txt' data_dahl270 _database_code_depnum_ccdc_archive 'CCDC 281612' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; Pt3Pt(1-x)Ni(x)Au2(PPh3)5(CO)5.2THF.iPr2O (Crystal 1B) x= 0.26 ; _chemical_formula_sum 'C109 H103 Au2 Ni0.26 O8 P5 Pt3.74' _chemical_formula_weight 2834.60 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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' Ni Ni 0.3393 1.1124 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.1173(14) _cell_length_b 13.4589(14) _cell_length_c 29.467(3) _cell_angle_alpha 96.884(2) _cell_angle_beta 100.592(2) _cell_angle_gamma 105.883(2) _cell_volume 4838.1(9) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour red/orange _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.946 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2706 _exptl_absorpt_coefficient_mu 8.597 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.1478 _exptl_absorpt_correction_T_max 0.5844 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28301 _diffrn_reflns_av_R_equivalents 0.0552 _diffrn_reflns_av_sigmaI/netI 0.1236 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 1.43 _diffrn_reflns_theta_max 28.35 _reflns_number_total 20831 _reflns_number_gt 13609 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. ; _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^)+(0.0917P)^2^+331.2983P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20831 _refine_ls_number_parameters 677 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1385 _refine_ls_R_factor_gt 0.0945 _refine_ls_wR_factor_ref 0.2533 _refine_ls_wR_factor_gt 0.2300 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.085 _refine_ls_shift/su_max 0.008 _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 1.06673(6) 1.03934(6) 0.25255(3) 0.01597(19) Uani 1 1 d . . . Au2 Au 0.85099(7) 1.01873(6) 0.18715(3) 0.01507(18) Uani 1 1 d . A . Ni4 Ni 0.87072(8) 1.00766(7) 0.28031(3) 0.0132(2) Uani 0.26 1 d P A 2 O1 O 1.0217(11) 0.6906(11) 0.2451(5) 0.016(3) Uiso 1 1 d . A . O2 O 0.9684(12) 1.0379(13) 0.3832(6) 0.027(4) Uani 1 1 d . A . O3 O 0.7395(12) 0.6458(12) 0.1678(5) 0.020(3) Uani 1 1 d . . . O4 O 0.6537(14) 0.9761(15) 0.3048(7) 0.039(5) Uani 1 1 d . . . O5 O 0.883(2) 1.2341(17) 0.2980(9) 0.067(8) Uani 1 1 d . A . O6 O 0.359(3) 0.616(3) 0.4849(12) 0.102(11) Uiso 1 1 d . . . O7 O 0.5838(17) 0.3198(19) 0.0162(9) 0.061(7) Uani 1 1 d . . . O8 O 0.694(5) 0.230(5) 0.384(2) 0.21(2) Uiso 1 1 d . . . P1 P 1.0147(5) 0.8008(5) 0.3720(2) 0.0197(12) Uani 1 1 d . . . P2 P 0.5663(4) 0.6972(4) 0.2408(2) 0.0144(11) Uani 1 1 d . A . P3 P 0.9639(4) 0.8343(4) 0.1436(2) 0.0139(11) Uani 1 1 d . . . P4 P 1.2228(4) 1.1791(4) 0.2766(2) 0.0157(11) Uani 1 1 d . A . P5 P 0.7687(4) 1.1094(4) 0.13871(19) 0.0139(10) Uiso 1 1 d . . . Pt1 Pt 0.96561(6) 0.86158(6) 0.30601(3) 0.01390(18) Uani 1 1 d . A . Pt2 Pt 0.72144(6) 0.82014(6) 0.24004(3) 0.01284(18) Uani 1 1 d . . . Pt3 Pt 0.91365(6) 0.85282(6) 0.21261(3) 0.01132(17) Uani 1 1 d . A . Pt4 Pt 0.87072(8) 1.00766(7) 0.28031(3) 0.0132(2) Uani 0.74 1 d P A 1 C1 C 0.9877(15) 0.7637(15) 0.2542(7) 0.010(4) Uiso 1 1 d . . . C2 C 0.9437(16) 0.9897(17) 0.3450(8) 0.015(4) Uani 1 1 d . . . C3 C 0.7698(15) 0.7265(15) 0.1928(7) 0.011(4) Uiso 1 1 d . A . C4 C 0.7088(17) 0.9449(16) 0.2854(8) 0.019(5) Uani 1 1 d . A . C5 C 0.880(2) 1.150(3) 0.2906(10) 0.037(7) Uani 1 1 d . . . C6 C 1.0047(3) 0.6606(3) 0.37086(12) 0.022(5) Uani 1 1 d G A . C7 C 1.0634(3) 0.6159(3) 0.34421(13) 0.038(7) Uani 1 1 d G . . H7 H 1.1058 0.6561 0.3270 0.045 Uiso 1 1 calc R A . C8 C 1.0586(3) 0.5112(3) 0.34332(15) 0.047(8) Uani 1 1 d G A . H8 H 1.0978 0.4813 0.3255 0.057 Uiso 1 1 calc R . . C9 C 0.9952(4) 0.4512(3) 0.36909(15) 0.044(8) Uani 1 1 d G . . H9 H 0.9920 0.3812 0.3685 0.052 Uiso 1 1 calc R A . C10 C 0.9366(4) 0.4959(3) 0.39575(14) 0.044(7) Uani 1 1 d G A . H10 H 0.8941 0.4558 0.4130 0.052 Uiso 1 1 calc R . . C11 C 0.9413(3) 0.6006(3) 0.39664(12) 0.041(7) Uani 1 1 d G . . H11 H 0.9021 0.6305 0.4145 0.049 Uiso 1 1 calc R A . C12 C 1.1562(3) 0.8683(3) 0.40287(10) 0.025(5) Uani 1 1 d G A . C13 C 1.2100(3) 0.9619(3) 0.39054(10) 0.016(4) Uiso 1 1 d G . . H13 H 1.1742 0.9886 0.3670 0.019 Uiso 1 1 calc R A . C14 C 1.3172(3) 1.0154(3) 0.41342(11) 0.042(7) Uani 1 1 d G A . H14 H 1.3532 1.0779 0.4052 0.050 Uiso 1 1 calc R . . C15 C 1.3707(3) 0.9753(4) 0.44863(12) 0.056(10) Uani 1 1 d G . . H15 H 1.4424 1.0111 0.4639 0.067 Uiso 1 1 calc R A . C16 C 1.3169(3) 0.8818(4) 0.46097(12) 0.063(11) Uani 1 1 d G A . H16 H 1.3527 0.8550 0.4845 0.075 Uiso 1 1 calc R . . C17 C 1.2097(3) 0.8283(3) 0.43809(11) 0.071(13) Uani 1 1 d G . . H17 H 1.1737 0.7657 0.4463 0.085 Uiso 1 1 calc R A . C18 C 0.9305(3) 0.8234(3) 0.41427(10) 0.020(5) Uiso 1 1 d G A . C19 C 0.9730(3) 0.8608(3) 0.46202(9) 0.032(6) Uani 1 1 d G . . H19 H 1.0474 0.8768 0.4743 0.038 Uiso 1 1 calc R A . C20 C 0.9044(4) 0.8742(4) 0.49145(10) 0.052(9) Uani 1 1 d G A . H20 H 0.9329 0.8991 0.5234 0.063 Uiso 1 1 calc R . . C21 C 0.7933(4) 0.8502(3) 0.47313(10) 0.055(10) Uani 1 1 d G . . H21 H 0.7474 0.8592 0.4928 0.067 Uiso 1 1 calc R A . C22 C 0.7508(3) 0.8129(3) 0.42538(10) 0.042(7) Uani 1 1 d G A . H22 H 0.6764 0.7969 0.4131 0.050 Uiso 1 1 calc R . . C23 C 0.8194(3) 0.7995(3) 0.39595(10) 0.036(7) Uani 1 1 d G . . H23 H 0.7909 0.7745 0.3640 0.043 Uiso 1 1 calc R A . C24 C 0.5955(3) 0.6072(2) 0.28037(12) 0.016(4) Uiso 1 1 d G . . C25 C 0.6874(3) 0.5761(2) 0.27804(12) 0.043(8) Uani 1 1 d G A . H25 H 0.7324 0.6038 0.2587 0.051 Uiso 1 1 calc R . . C26 C 0.7119(3) 0.5034(2) 0.30453(13) 0.023(5) Uiso 1 1 d G . . H26 H 0.7734 0.4826 0.3030 0.028 Uiso 1 1 calc R A . C27 C 0.6447(3) 0.4619(3) 0.33336(14) 0.043(8) Uani 1 1 d G A . H27 H 0.6611 0.4133 0.3511 0.051 Uiso 1 1 calc R . . C28 C 0.5528(3) 0.4930(3) 0.33570(14) 0.042(8) Uani 1 1 d G . . H28 H 0.5078 0.4653 0.3550 0.050 Uiso 1 1 calc R A . C29 C 0.5282(3) 0.5657(3) 0.30921(13) 0.037(6) Uiso 1 1 d G A . H29 H 0.4668 0.5865 0.3108 0.045 Uiso 1 1 calc R . . C30 C 0.5001(2) 0.6099(2) 0.18483(12) 0.014(4) Uiso 1 1 d G . . C31 C 0.5052(2) 0.6533(2) 0.14452(11) 0.021(5) Uani 1 1 d G A . H31 H 0.5465 0.7227 0.1467 0.026 Uiso 1 1 calc R . . C32 C 0.4487(2) 0.5931(3) 0.10087(12) 0.022(5) Uani 1 1 d G . . H32 H 0.4521 0.6222 0.0739 0.026 Uiso 1 1 calc R A . C33 C 0.3870(3) 0.4894(3) 0.09754(13) 0.036(7) Uani 1 1 d G A . H33 H 0.3491 0.4491 0.0683 0.044 Uiso 1 1 calc R . . C34 C 0.3819(3) 0.4459(3) 0.13786(14) 0.028(5) Uiso 1 1 d G . . H34 H 0.3406 0.3766 0.1356 0.034 Uiso 1 1 calc R A . C35 C 0.4384(2) 0.5062(2) 0.18150(13) 0.027(5) Uani 1 1 d G A . H35 H 0.4350 0.4771 0.2085 0.032 Uiso 1 1 calc R . . C36 C 0.4573(2) 0.7403(3) 0.26017(13) 0.001(3) Uiso 1 1 d G . . C37 C 0.3604(2) 0.7287(3) 0.22849(14) 0.021(5) Uani 1 1 d G A . H37 H 0.3504 0.6994 0.1972 0.026 Uiso 1 1 calc R . . C38 C 0.2783(2) 0.7610(3) 0.24363(15) 0.017(4) Uani 1 1 d G . . H38 H 0.2135 0.7533 0.2224 0.020 Uiso 1 1 calc R A . C39 C 0.2932(2) 0.8049(3) 0.29044(16) 0.020(5) Uiso 1 1 d G A . H39 H 0.2383 0.8265 0.3006 0.024 Uiso 1 1 calc R . . C40 C 0.3901(3) 0.8164(3) 0.32212(14) 0.032(6) Uani 1 1 d G . . H40 H 0.4000 0.8458 0.3534 0.038 Uiso 1 1 calc R A . C41 C 0.4721(2) 0.7841(3) 0.30698(13) 0.034(6) Uani 1 1 d G A . H41 H 0.5370 0.7919 0.3282 0.040 Uiso 1 1 calc R . . C42 C 1.0627(2) 0.9508(2) 0.13105(10) 0.015(4) Uiso 1 1 d G A . C43 C 1.1691(2) 0.9812(3) 0.15740(11) 0.017(4) Uiso 1 1 d G . . H43 H 1.1880 0.9460 0.1814 0.021 Uiso 1 1 calc R A . C44 C 1.2473(2) 1.0643(3) 0.14794(12) 0.030(6) Uani 1 1 d G A . H44 H 1.3185 1.0847 0.1656 0.036 Uiso 1 1 calc R . . C45 C 1.2191(3) 1.1169(3) 0.11212(12) 0.036(7) Uani 1 1 d G . . H45 H 1.2714 1.1725 0.1058 0.044 Uiso 1 1 calc R A . C46 C 1.1127(3) 1.0865(3) 0.08577(11) 0.031(6) Uani 1 1 d G A . H46 H 1.0938 1.1217 0.0618 0.037 Uiso 1 1 calc R . . C47 C 1.0345(2) 1.0034(3) 0.09523(10) 0.019(5) Uani 1 1 d G . . H47 H 0.9633 0.9830 0.0776 0.022 Uiso 1 1 calc R A . C48 C 1.0282(3) 0.7302(2) 0.13110(11) 0.017(4) Uani 1 1 d G A . C49 C 1.1208(3) 0.7437(3) 0.11302(12) 0.020(5) Uani 1 1 d G . . H49 H 1.1583 0.8099 0.1086 0.024 Uiso 1 1 calc R A . C50 C 1.1572(3) 0.6582(3) 0.10153(13) 0.031(6) Uani 1 1 d G A . H50 H 1.2191 0.6673 0.0894 0.037 Uiso 1 1 calc R . . C51 C 1.1010(3) 0.5593(3) 0.10812(14) 0.029(6) Uiso 1 1 d G . . H51 H 1.1253 0.5021 0.1004 0.035 Uiso 1 1 calc R A . C52 C 1.0084(3) 0.5458(2) 0.12620(13) 0.026(5) Uani 1 1 d G A . H52 H 0.9708 0.4796 0.1306 0.031 Uiso 1 1 calc R . . C53 C 0.9720(3) 0.6312(2) 0.13769(11) 0.018(4) Uani 1 1 d G . . H53 H 0.9100 0.6222 0.1498 0.021 Uiso 1 1 calc R A . C54 C 0.8510(2) 0.7962(2) 0.09030(9) 0.017(4) Uiso 1 1 d G A . C55 C 0.7497(2) 0.8066(2) 0.09317(9) 0.017(4) Uani 1 1 d G . . H55 H 0.7374 0.8303 0.1220 0.020 Uiso 1 1 calc R A . C56 C 0.6668(3) 0.7816(3) 0.05291(9) 0.033(6) Uani 1 1 d G A . H56 H 0.5991 0.7885 0.0548 0.039 Uiso 1 1 calc R . . C57 C 0.6853(3) 0.7462(3) 0.00977(9) 0.027(5) Uani 1 1 d G . . H57 H 0.6298 0.7295 -0.0172 0.033 Uiso 1 1 calc R A . C58 C 0.7865(3) 0.7358(3) 0.00690(9) 0.031(6) Uani 1 1 d G A . H58 H 0.7989 0.7121 -0.0220 0.037 Uiso 1 1 calc R . . C59 C 0.8694(3) 0.7608(3) 0.04716(9) 0.023(5) Uani 1 1 d G . . H59 H 0.9372 0.7538 0.0452 0.028 Uiso 1 1 calc R A . C60 C 1.2588(2) 1.2240(3) 0.33981(11) 0.021(5) Uiso 1 1 d G . . C61 C 1.1742(3) 1.2219(2) 0.36236(11) 0.024(5) Uani 1 1 d G A . H61 H 1.1024 1.1970 0.3452 0.028 Uiso 1 1 calc R . . C62 C 1.1968(3) 1.2570(3) 0.41051(11) 0.034(6) Uani 1 1 d G . . H62 H 1.1402 1.2556 0.4256 0.041 Uiso 1 1 calc R A . C63 C 1.3040(3) 1.2943(3) 0.43610(12) 0.032(6) Uani 1 1 d G A . H63 H 1.3192 1.3178 0.4683 0.038 Uiso 1 1 calc R . . C64 C 1.3886(3) 1.2964(3) 0.41355(13) 0.031(6) Uani 1 1 d G . . H64 H 1.4604 1.3213 0.4307 0.037 Uiso 1 1 calc R A . C65 C 1.3660(3) 1.2613(3) 0.36541(12) 0.026(5) Uiso 1 1 d G A . H65 H 1.4226 1.2627 0.3503 0.031 Uiso 1 1 calc R . . C66 C 1.2070(2) 1.2928(2) 0.25230(12) 0.022(5) Uani 1 1 d G . . C67 C 1.2445(3) 1.3931(2) 0.27930(14) 0.019(4) Uiso 1 1 d G A . H67 H 1.2772 1.4030 0.3110 0.023 Uiso 1 1 calc R . . C68 C 1.2332(3) 1.4786(2) 0.25896(15) 0.019(4) Uiso 1 1 d G . . H68 H 1.2584 1.5457 0.2770 0.022 Uiso 1 1 calc R A . C69 C 1.1844(3) 1.4638(2) 0.21161(15) 0.029(6) Uani 1 1 d G A . H69 H 1.1768 1.5210 0.1980 0.035 Uiso 1 1 calc R . . C70 C 1.1468(3) 1.3635(2) 0.18460(13) 0.014(4) Uani 1 1 d G . . H70 H 1.1141 1.3537 0.1529 0.017 Uiso 1 1 calc R A . C71 C 1.1581(2) 1.2780(2) 0.20495(12) 0.022(5) Uiso 1 1 d G A . H71 H 1.1330 1.2109 0.1869 0.026 Uiso 1 1 calc R . . C72 C 1.3504(2) 1.1656(3) 0.26395(13) 0.026(5) Uani 1 1 d G . . C73 C 1.4283(2) 1.2450(3) 0.25209(14) 0.016(4) Uiso 1 1 d G A . H73 H 1.4179 1.3103 0.2508 0.019 Uiso 1 1 calc R . . C74 C 1.5219(2) 1.2267(3) 0.24215(15) 0.021(5) Uiso 1 1 d G . . H74 H 1.5741 1.2798 0.2342 0.025 Uiso 1 1 calc R A . C75 C 1.5375(2) 1.1290(3) 0.24408(16) 0.031(6) Uani 1 1 d G A . H75 H 1.6000 1.1168 0.2374 0.038 Uiso 1 1 calc R . . C76 C 1.4595(2) 1.0497(3) 0.25595(14) 0.028(6) Uani 1 1 d G . . H76 H 1.4699 0.9844 0.2572 0.034 Uiso 1 1 calc R A . C77 C 1.3659(2) 1.0680(3) 0.26588(13) 0.027(5) Uiso 1 1 d G A . H77 H 1.3137 1.0149 0.2738 0.032 Uiso 1 1 calc R . . C78 C 0.7821(3) 1.2410(2) 0.16690(13) 0.020(5) Uiso 1 1 d G A . C79 C 0.7029(3) 1.2901(3) 0.15512(14) 0.032(6) Uani 1 1 d G . . H79 H 0.6375 1.2531 0.1341 0.039 Uiso 1 1 calc R A . C80 C 0.7215(3) 1.3944(3) 0.17477(16) 0.025(5) Uani 1 1 d G A . H80 H 0.6685 1.4272 0.1669 0.030 Uiso 1 1 calc R . . C81 C 0.8193(3) 1.4497(2) 0.20621(16) 0.032(6) Uani 1 1 d G . . H81 H 0.8317 1.5195 0.2194 0.038 Uiso 1 1 calc R A . C82 C 0.8984(3) 1.4007(2) 0.21800(14) 0.021(5) Uani 1 1 d G A . H82 H 0.9638 1.4376 0.2390 0.026 Uiso 1 1 calc R . . C83 C 0.8798(3) 1.2963(2) 0.19834(13) 0.018(4) Uiso 1 1 d G . . H83 H 0.9328 1.2635 0.2062 0.021 Uiso 1 1 calc R A . C84 C 0.8164(3) 1.1302(3) 0.08469(11) 0.021(5) Uani 1 1 d G A . C85 C 0.8885(3) 1.2253(3) 0.08181(12) 0.024(5) Uani 1 1 d G . . H85 H 0.9109 1.2810 0.1070 0.029 Uiso 1 1 calc R A . C86 C 0.9272(3) 1.2371(3) 0.04129(12) 0.037(7) Uani 1 1 d G A . H86 H 0.9755 1.3007 0.0394 0.044 Uiso 1 1 calc R . . C87 C 0.8937(3) 1.1538(3) 0.00366(11) 0.032(6) Uani 1 1 d G . . H87 H 0.9196 1.1617 -0.0235 0.038 Uiso 1 1 calc R A . C88 C 0.8216(3) 1.0588(3) 0.00654(10) 0.030(6) Uani 1 1 d G A . H88 H 0.7992 1.0031 -0.0186 0.036 Uiso 1 1 calc R . . C89 C 0.7829(3) 1.0470(3) 0.04706(10) 0.024(5) Uani 1 1 d G . . H89 H 0.7346 0.9834 0.0490 0.028 Uiso 1 1 calc R A . C90 C 0.6222(2) 1.0425(3) 0.11649(11) 0.017(4) Uiso 1 1 d G A . C91 C 0.5614(3) 1.0614(3) 0.07641(12) 0.023(5) Uani 1 1 d G . . H91 H 0.5948 1.1096 0.0595 0.028 Uiso 1 1 calc R A . C92 C 0.4508(3) 1.0083(3) 0.06167(13) 0.035(7) Uani 1 1 d G A . H92 H 0.4101 1.0210 0.0349 0.042 Uiso 1 1 calc R . . C93 C 0.4009(2) 0.9363(3) 0.08701(13) 0.028(6) Uani 1 1 d G . . H93 H 0.3268 0.9007 0.0772 0.034 Uiso 1 1 calc R A . C94 C 0.4616(2) 0.9174(3) 0.12710(12) 0.034(6) Uani 1 1 d G A . H94 H 0.4282 0.8692 0.1441 0.040 Uiso 1 1 calc R . . C95 C 0.5723(2) 0.9705(3) 0.14184(11) 0.019(5) Uani 1 1 d G . . H95 H 0.6129 0.9578 0.1687 0.023 Uiso 1 1 calc R A . C96 C 0.6847(4) 0.3154(3) 0.00828(14) 0.056(9) Uani 1 1 d G . . H96A H 0.6772 0.2851 -0.0242 0.068 Uiso 1 1 calc R . . H96B H 0.7136 0.2728 0.0283 0.068 Uiso 1 1 calc R . . C97 C 0.7593(4) 0.4271(3) 0.01955(13) 0.062(10) Uani 1 1 d G . . H97A H 0.8346 0.4299 0.0304 0.074 Uiso 1 1 calc R . . H97B H 0.7528 0.4617 -0.0074 0.074 Uiso 1 1 calc R . . C98 C 0.7173(3) 0.4750(2) 0.05783(12) 0.080(14) Uani 1 1 d G . . H98A H 0.7315 0.5499 0.0587 0.096 Uiso 1 1 calc R . . H98B H 0.7504 0.4633 0.0882 0.096 Uiso 1 1 calc R . . C99 C 0.5952(3) 0.4180(3) 0.04459(13) 0.059(10) Uani 1 1 d G . . H99A H 0.5672 0.4067 0.0724 0.071 Uiso 1 1 calc R . . H99B H 0.5562 0.4582 0.0271 0.071 Uiso 1 1 calc R . . C100 C 0.6103(5) 0.1587(3) 0.4005(2) 0.095(15) Uiso 1 1 d G . . H10A H 0.5949 0.1982 0.4267 0.114 Uiso 1 1 calc R . . H10B H 0.5449 0.1366 0.3755 0.114 Uiso 1 1 calc R . . C101 C 0.6280(5) 0.0726(3) 0.4138(2) 0.14(2) Uiso 1 1 d G . . H10C H 0.5897 0.0109 0.3898 0.166 Uiso 1 1 calc R . . H10D H 0.6058 0.0616 0.4429 0.166 Uiso 1 1 calc R . . C102 C 0.7483(5) 0.0967(3) 0.4202(2) 0.14(2) Uiso 1 1 d G . . H10E H 0.7833 0.1061 0.4531 0.165 Uiso 1 1 calc R . . H10F H 0.7664 0.0409 0.4026 0.165 Uiso 1 1 calc R . . C103 C 0.7800(5) 0.1899(3) 0.40300(19) 0.16(3) Uiso 1 1 d G . . H10G H 0.8183 0.1785 0.3786 0.192 Uiso 1 1 calc R . . H10H H 0.8310 0.2431 0.4282 0.192 Uiso 1 1 calc R . . C104 C 0.2726(4) 0.5318(5) 0.49138(18) 0.052(9) Uani 1 1 d G . . C105 C 0.3152(5) 0.4971(5) 0.53617(18) 0.084(14) Uani 1 1 d G . . H10I H 0.3673 0.4614 0.5310 0.127 Uiso 1 1 calc R . . H10J H 0.2559 0.4505 0.5453 0.127 Uiso 1 1 calc R . . H10K H 0.3495 0.5575 0.5606 0.127 Uiso 1 1 calc R . . C106 C 0.1701(4) 0.5669(5) 0.4932(2) 0.061(10) Uani 1 1 d G . . H10L H 0.1876 0.6253 0.5184 0.092 Uiso 1 1 calc R . . H10M H 0.1135 0.5097 0.4982 0.092 Uiso 1 1 calc R . . H10N H 0.1457 0.5874 0.4640 0.092 Uiso 1 1 calc R . . C107 C 0.3901(4) 0.6223(4) 0.44872(16) 0.13(2) Uiso 1 1 d G . . C108 C 0.4880(4) 0.7131(4) 0.45439(14) 0.103(18) Uani 1 1 d G . . H10O H 0.4671 0.7702 0.4430 0.155 Uiso 1 1 calc R . . H10P H 0.5365 0.6935 0.4368 0.155 Uiso 1 1 calc R . . H10Q H 0.5241 0.7345 0.4870 0.155 Uiso 1 1 calc R . . C109 C 0.3458(3) 0.5668(4) 0.40035(16) 0.093(17) Uani 1 1 d G . . H10R H 0.2762 0.5168 0.3981 0.140 Uiso 1 1 calc R . . H10S H 0.3946 0.5309 0.3910 0.140 Uiso 1 1 calc R . . H10T H 0.3374 0.6163 0.3801 0.140 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 0.0153(4) 0.0113(4) 0.0210(4) 0.0039(3) 0.0048(3) 0.0028(3) Au2 0.0193(4) 0.0113(4) 0.0184(4) 0.0051(3) 0.0030(3) 0.0105(3) Ni4 0.0151(5) 0.0108(5) 0.0157(5) 0.0047(4) 0.0030(4) 0.0068(4) O2 0.015(8) 0.027(9) 0.039(11) -0.009(8) 0.008(7) 0.010(7) O3 0.019(8) 0.026(9) 0.018(8) 0.000(7) -0.003(7) 0.016(7) O4 0.027(9) 0.034(11) 0.055(13) 0.000(10) 0.012(9) 0.011(8) O5 0.11(2) 0.021(12) 0.061(16) 0.008(11) 0.009(15) 0.014(13) O7 0.036(12) 0.063(16) 0.076(18) -0.012(13) 0.017(12) 0.009(11) P1 0.024(3) 0.020(3) 0.017(3) 0.007(2) 0.002(2) 0.011(2) P2 0.012(2) 0.012(3) 0.021(3) 0.003(2) 0.003(2) 0.007(2) P3 0.010(2) 0.011(2) 0.023(3) 0.008(2) 0.005(2) 0.0036(19) P4 0.018(3) 0.011(3) 0.017(3) 0.004(2) 0.000(2) 0.006(2) Pt1 0.0147(4) 0.0116(4) 0.0182(4) 0.0064(3) 0.0034(3) 0.0070(3) Pt2 0.0132(4) 0.0085(4) 0.0190(4) 0.0029(3) 0.0023(3) 0.0075(3) Pt3 0.0114(4) 0.0085(4) 0.0160(4) 0.0049(3) 0.0023(3) 0.0056(3) Pt4 0.0151(5) 0.0108(5) 0.0157(5) 0.0047(4) 0.0030(4) 0.0068(4) C2 0.012(9) 0.020(11) 0.020(11) 0.006(9) 0.004(9) 0.014(8) C4 0.016(10) 0.009(10) 0.025(12) -0.003(9) 0.001(9) -0.001(8) C5 0.037(15) 0.051(19) 0.032(15) 0.023(14) 0.014(13) 0.018(14) C6 0.006(9) 0.033(13) 0.033(13) 0.019(11) 0.003(9) 0.012(9) C7 0.042(15) 0.06(2) 0.043(16) 0.041(15) 0.026(13) 0.051(15) C8 0.07(2) 0.06(2) 0.028(15) 0.002(14) 0.014(15) 0.045(18) C9 0.07(2) 0.021(14) 0.036(17) 0.003(12) -0.009(15) 0.022(14) C10 0.029(14) 0.047(18) 0.06(2) 0.023(16) 0.018(14) 0.014(13) C11 0.051(18) 0.042(17) 0.035(16) 0.006(14) 0.024(14) 0.011(14) C12 0.028(13) 0.026(13) 0.013(11) -0.004(10) -0.014(10) 0.011(10) C14 0.030(14) 0.06(2) 0.042(17) 0.006(15) -0.006(13) 0.034(14) C15 0.05(2) 0.09(3) 0.016(14) -0.007(16) -0.022(14) 0.030(19) C16 0.05(2) 0.05(2) 0.08(3) 0.04(2) 0.006(19) 0.004(17) C17 0.039(18) 0.12(4) 0.06(2) 0.07(3) 0.004(17) 0.03(2) C19 0.049(16) 0.025(14) 0.018(12) 0.007(11) -0.002(12) 0.009(12) C20 0.10(3) 0.040(18) 0.024(15) 0.006(13) 0.028(18) 0.022(18) C21 0.10(3) 0.06(2) 0.05(2) 0.032(17) 0.06(2) 0.04(2) C22 0.051(18) 0.06(2) 0.025(14) 0.017(14) 0.012(13) 0.023(16) C23 0.054(17) 0.035(15) 0.038(16) 0.022(13) 0.025(14) 0.026(14) C25 0.057(19) 0.055(19) 0.050(18) 0.032(15) 0.025(15) 0.055(17) C27 0.018(12) 0.011(11) 0.10(3) 0.022(14) 0.000(14) 0.006(9) C28 0.046(17) 0.036(16) 0.07(2) 0.036(15) 0.042(16) 0.024(13) C31 0.017(11) 0.028(13) 0.021(12) 0.000(10) 0.004(9) 0.011(9) C32 0.022(11) 0.008(10) 0.029(13) 0.000(9) 0.007(10) -0.004(8) C33 0.021(12) 0.030(14) 0.043(17) -0.020(13) -0.009(12) 0.004(10) C35 0.035(14) 0.027(13) 0.017(12) -0.007(10) 0.003(11) 0.013(11) C37 0.025(12) 0.017(11) 0.028(13) 0.012(10) 0.011(10) 0.008(9) C38 0.015(10) 0.007(9) 0.030(12) 0.003(9) 0.005(9) 0.007(8) C40 0.042(15) 0.007(11) 0.046(17) 0.004(11) 0.015(13) 0.005(10) C41 0.045(16) 0.049(17) 0.006(11) -0.008(11) 0.002(11) 0.021(13) C44 0.031(13) 0.016(12) 0.049(17) -0.004(11) 0.017(13) 0.013(10) C45 0.045(16) 0.029(14) 0.034(16) -0.002(12) 0.024(13) 0.003(12) C46 0.032(14) 0.022(13) 0.043(16) 0.017(12) 0.016(12) 0.007(10) C47 0.022(11) 0.018(11) 0.024(12) 0.012(10) 0.012(10) 0.013(9) C48 0.027(11) 0.019(11) 0.016(11) 0.005(9) 0.012(9) 0.018(9) C49 0.032(12) 0.018(11) 0.018(11) 0.011(9) 0.008(10) 0.016(10) C50 0.046(15) 0.036(15) 0.033(14) 0.020(12) 0.030(13) 0.027(13) C52 0.038(14) 0.017(12) 0.027(13) 0.007(10) 0.015(11) 0.010(10) C53 0.021(11) 0.009(10) 0.023(12) 0.001(9) 0.003(9) 0.006(8) C55 0.029(12) 0.014(11) 0.015(11) 0.011(9) 0.006(9) 0.015(9) C56 0.016(11) 0.042(16) 0.046(17) 0.014(13) 0.001(11) 0.018(11) C57 0.029(13) 0.032(14) 0.015(12) 0.003(11) -0.006(10) 0.006(11) C58 0.026(13) 0.042(16) 0.018(12) -0.005(11) 0.006(10) 0.002(11) C59 0.027(12) 0.018(11) 0.021(12) 0.011(10) 0.009(10) -0.005(9) C61 0.030(13) 0.015(11) 0.029(13) 0.014(10) 0.010(11) 0.007(9) C62 0.043(16) 0.031(15) 0.029(15) 0.003(12) 0.008(13) 0.012(12) C63 0.049(16) 0.020(13) 0.019(13) -0.009(10) 0.007(12) 0.004(11) C64 0.029(13) 0.031(14) 0.041(16) 0.023(12) 0.023(12) 0.006(11) C66 0.034(13) 0.022(12) 0.017(11) 0.013(10) 0.016(10) 0.006(10) C69 0.014(11) 0.019(12) 0.053(17) 0.010(12) -0.008(11) 0.011(9) C70 0.016(10) 0.001(9) 0.025(12) 0.005(8) 0.003(9) 0.002(7) C72 0.023(12) 0.011(11) 0.038(15) -0.007(10) 0.004(11) 0.002(9) C75 0.014(11) 0.038(15) 0.036(15) -0.004(12) -0.003(11) 0.009(10) C76 0.011(10) 0.019(12) 0.056(18) 0.010(12) -0.003(11) 0.013(9) C79 0.026(13) 0.034(14) 0.049(17) 0.009(13) 0.011(12) 0.027(11) C80 0.029(13) 0.031(14) 0.025(13) 0.009(11) 0.011(11) 0.019(11) C81 0.048(16) 0.008(11) 0.048(17) 0.002(11) 0.023(14) 0.016(10) C82 0.017(11) 0.012(10) 0.037(14) 0.007(10) 0.008(10) 0.006(8) C84 0.020(11) 0.028(12) 0.019(11) 0.000(10) 0.006(9) 0.015(9) C85 0.031(13) 0.027(13) 0.014(11) 0.003(10) 0.007(10) 0.009(10) C86 0.019(12) 0.048(17) 0.054(19) 0.029(15) 0.016(12) 0.015(12) C87 0.024(13) 0.051(17) 0.026(14) 0.015(13) 0.012(11) 0.014(12) C88 0.027(13) 0.052(17) 0.014(12) 0.001(11) -0.007(10) 0.024(12) C89 0.023(12) 0.019(12) 0.033(14) 0.010(10) 0.001(10) 0.016(9) C91 0.023(11) 0.030(13) 0.028(13) 0.013(11) 0.019(10) 0.013(10) C92 0.028(13) 0.059(19) 0.029(14) 0.008(13) 0.002(11) 0.033(13) C93 0.013(11) 0.029(13) 0.048(16) 0.014(12) 0.010(11) 0.013(10) C94 0.035(14) 0.022(13) 0.060(19) 0.021(13) 0.033(14) 0.014(11) C95 0.011(10) 0.014(10) 0.034(13) 0.006(10) 0.004(9) 0.008(8) C96 0.049(19) 0.05(2) 0.07(3) 0.004(19) 0.019(18) 0.022(16) C97 0.06(2) 0.07(3) 0.06(2) 0.006(19) -0.011(18) 0.05(2) C98 0.07(3) 0.09(3) 0.06(3) 0.03(2) 0.04(2) -0.02(2) C99 0.032(16) 0.07(2) 0.09(3) 0.03(2) 0.024(18) 0.027(16) C104 0.06(2) 0.044(19) 0.07(2) 0.017(17) 0.030(18) 0.018(16) C105 0.11(4) 0.12(4) 0.04(2) 0.04(2) 0.02(2) 0.05(3) C106 0.06(2) 0.05(2) 0.06(2) 0.000(18) -0.009(19) 0.026(18) C108 0.04(2) 0.16(5) 0.13(4) 0.07(4) 0.02(2) 0.03(3) C109 0.18(5) 0.09(3) 0.05(2) 0.02(2) 0.04(3) 0.09(4) _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 P4 2.296(6) . ? Au1 Pt3 2.7171(11) . ? Au1 Ni4 2.7782(12) . ? Au1 Au2 3.0392(12) . ? Au1 Pt1 3.1463(12) . ? Au2 P5 2.294(6) . ? Au2 Pt3 2.7209(11) . ? Au2 Ni4 2.7353(13) . ? Ni4 C5 1.88(3) . ? Ni4 C2 2.04(2) . ? Ni4 C4 2.10(2) . ? Ni4 Pt2 2.7083(13) . ? Ni4 Pt1 2.7089(12) . ? Ni4 Pt3 2.9492(12) . ? O1 C1 1.21(2) . ? O2 C2 1.17(3) . ? O3 C3 1.16(2) . ? O4 C4 1.13(3) . ? O5 C5 1.11(4) . ? O6 C107 1.22(3) . ? O6 C104 1.42(4) . ? O7 C96 1.40(2) . ? O7 C99 1.43(2) . ? O8 C103 1.42(6) . ? O8 C100 1.44(6) . ? P1 C12 1.832(7) . ? P1 C6 1.851(7) . ? P1 C18 1.861(7) . ? P1 Pt1 2.253(6) . ? P2 C30 1.818(6) . ? P2 C36 1.840(6) . ? P2 C24 1.844(6) . ? P2 Pt2 2.250(5) . ? P3 C48 1.856(6) . ? P3 C54 1.859(6) . ? P3 C42 1.864(6) . ? P3 Pt3 2.258(6) . ? P4 C66 1.812(6) . ? P4 C60 1.818(7) . ? P4 C72 1.831(6) . ? P5 C78 1.813(6) . ? P5 C84 1.839(6) . ? P5 C90 1.839(6) . ? Pt1 C1 2.010(19) . ? Pt1 C2 2.07(2) . ? Pt1 Pt3 2.6909(12) . ? Pt2 C3 2.066(19) . ? Pt2 C4 2.08(2) . ? Pt2 Pt3 2.7259(11) . ? Pt3 C3 2.096(19) . ? Pt3 C1 2.11(2) . ? C6 C7 1.3900 . ? C6 C11 1.3900 . ? C7 C8 1.3900 . ? C8 C9 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C12 C13 1.3900 . ? C12 C17 1.3900 . ? C13 C14 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C18 C19 1.3900 . ? C18 C23 1.3900 . ? C19 C20 1.3900 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C24 C25 1.3900 . ? C24 C29 1.3900 . ? C25 C26 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C30 C31 1.3900 . ? C30 C35 1.3900 . ? C31 C32 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C36 C37 1.3900 . ? C36 C41 1.3900 . ? C37 C38 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C42 C43 1.3900 . ? C42 C47 1.3900 . ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C48 C49 1.3900 . ? C48 C53 1.3900 . ? C49 C50 1.3900 . ? C50 C51 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C54 C55 1.3900 . ? C54 C59 1.3900 . ? C55 C56 1.3900 . ? C56 C57 1.3900 . ? C57 C58 1.3900 . ? C58 C59 1.3900 . ? C60 C61 1.3900 . ? C60 C65 1.3900 . ? C61 C62 1.3900 . ? C62 C63 1.3900 . ? C63 C64 1.3900 . ? C64 C65 1.3900 . ? C66 C67 1.3900 . ? C66 C71 1.3900 . ? C67 C68 1.3900 . ? C68 C69 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C72 C73 1.3900 . ? C72 C77 1.3900 . ? C73 C74 1.3900 . ? C74 C75 1.3900 . ? C75 C76 1.3900 . ? C76 C77 1.3900 . ? C78 C79 1.3900 . ? C78 C83 1.3900 . ? C79 C80 1.3900 . ? C80 C81 1.3900 . ? C81 C82 1.3900 . ? C82 C83 1.3900 . ? C84 C85 1.3900 . ? C84 C89 1.3900 . ? C85 C86 1.3900 . ? C86 C87 1.3900 . ? C87 C88 1.3900 . ? C88 C89 1.3900 . ? C90 C91 1.3900 . ? C90 C95 1.3900 . ? C91 C92 1.3900 . ? C92 C93 1.3900 . ? C93 C94 1.3900 . ? C94 C95 1.3900 . ? C96 C97 1.5112 . ? C97 C98 1.4963 . ? C98 C99 1.5274 . ? C100 C101 1.3328 . ? C101 C102 1.4917 . ? C102 C103 1.3947 . ? C104 C105 1.5140 . ? C104 C106 1.5489 . ? C107 C109 1.4593 . ? C107 C108 1.4782 . ? 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 P4 Au1 Pt3 165.67(14) . . ? P4 Au1 Ni4 129.34(14) . . ? Pt3 Au1 Ni4 64.90(3) . . ? P4 Au1 Au2 130.37(14) . . ? Pt3 Au1 Au2 56.08(3) . . ? Ni4 Au1 Au2 55.88(3) . . ? P4 Au1 Pt1 130.02(15) . . ? Pt3 Au1 Pt1 54.04(3) . . ? Ni4 Au1 Pt1 53.98(3) . . ? Au2 Au1 Pt1 94.33(3) . . ? P5 Au2 Pt3 156.94(14) . . ? P5 Au2 Ni4 133.56(14) . . ? Pt3 Au2 Ni4 65.44(3) . . ? P5 Au2 Au1 141.28(14) . . ? Pt3 Au2 Au1 55.96(3) . . ? Ni4 Au2 Au1 57.23(3) . . ? C5 Ni4 C2 102.0(10) . . ? C5 Ni4 C4 98.3(10) . . ? C2 Ni4 C4 97.3(9) . . ? C5 Ni4 Pt2 138.8(9) . . ? C2 Ni4 Pt2 106.3(6) . . ? C4 Ni4 Pt2 49.3(6) . . ? C5 Ni4 Pt1 145.4(9) . . ? C2 Ni4 Pt1 49.3(6) . . ? C4 Ni4 Pt1 103.8(6) . . ? Pt2 Ni4 Pt1 74.78(3) . . ? C5 Ni4 Au2 87.2(8) . . ? C2 Ni4 Au2 156.2(5) . . ? C4 Ni4 Au2 103.1(6) . . ? Pt2 Ni4 Au2 78.83(4) . . ? Pt1 Ni4 Au2 112.87(4) . . ? C5 Ni4 Au1 95.0(8) . . ? C2 Ni4 Au1 90.2(5) . . ? C4 Ni4 Au1 163.0(6) . . ? Pt2 Ni4 Au1 113.96(4) . . ? Pt1 Ni4 Au1 69.96(3) . . ? Au2 Ni4 Au1 66.90(3) . . ? C5 Ni4 Pt3 139.8(8) . . ? C2 Ni4 Pt3 105.4(6) . . ? C4 Ni4 Pt3 106.6(6) . . ? Pt2 Ni4 Pt3 57.42(3) . . ? Pt1 Ni4 Pt3 56.60(3) . . ? Au2 Ni4 Pt3 57.05(3) . . ? Au1 Ni4 Pt3 56.55(3) . . ? C107 O6 C104 125(3) . . ? C96 O7 C99 110.6(15) . . ? C103 O8 C100 96(4) . . ? C12 P1 C6 102.9(3) . . ? C12 P1 C18 105.8(3) . . ? C6 P1 C18 102.2(3) . . ? C12 P1 Pt1 112.5(3) . . ? C6 P1 Pt1 121.6(3) . . ? C18 P1 Pt1 110.4(3) . . ? C30 P2 C36 104.7(3) . . ? C30 P2 C24 103.3(3) . . ? C36 P2 C24 104.6(3) . . ? C30 P2 Pt2 114.4(3) . . ? C36 P2 Pt2 118.4(3) . . ? C24 P2 Pt2 110.0(3) . . ? C48 P3 C54 99.1(3) . . ? C48 P3 C42 101.4(3) . . ? C54 P3 C42 103.1(3) . . ? C48 P3 Pt3 118.0(3) . . ? C54 P3 Pt3 115.4(3) . . ? C42 P3 Pt3 117.1(3) . . ? C66 P4 C60 104.6(3) . . ? C66 P4 C72 104.1(3) . . ? C60 P4 C72 102.9(3) . . ? C66 P4 Au1 111.5(3) . . ? C60 P4 Au1 112.7(3) . . ? C72 P4 Au1 119.7(3) . . ? C78 P5 C84 103.3(3) . . ? C78 P5 C90 106.7(3) . . ? C84 P5 C90 102.8(3) . . ? C78 P5 Au2 113.3(3) . . ? C84 P5 Au2 117.4(3) . . ? C90 P5 Au2 112.2(3) . . ? C1 Pt1 C2 163.6(8) . . ? C1 Pt1 P1 105.0(6) . . ? C2 Pt1 P1 90.6(6) . . ? C1 Pt1 Pt3 50.8(6) . . ? C2 Pt1 Pt3 114.1(6) . . ? P1 Pt1 Pt3 155.12(16) . . ? C1 Pt1 Ni4 117.0(6) . . ? C2 Pt1 Ni4 48.4(6) . . ? P1 Pt1 Ni4 137.59(15) . . ? Pt3 Pt1 Ni4 66.21(3) . . ? C1 Pt1 Au1 84.8(5) . . ? C2 Pt1 Au1 80.0(6) . . ? P1 Pt1 Au1 138.28(16) . . ? Pt3 Pt1 Au1 54.81(3) . . ? Ni4 Pt1 Au1 56.05(3) . . ? C3 Pt2 C4 164.7(8) . . ? C3 Pt2 P2 95.5(5) . . ? C4 Pt2 P2 99.7(6) . . ? C3 Pt2 Ni4 115.3(5) . . ? C4 Pt2 Ni4 49.9(6) . . ? P2 Pt2 Ni4 148.18(14) . . ? C3 Pt2 Pt3 49.6(5) . . ? C4 Pt2 Pt3 115.6(6) . . ? P2 Pt2 Pt3 144.03(14) . . ? Ni4 Pt2 Pt3 65.74(3) . . ? C3 Pt3 C1 89.8(8) . . ? C3 Pt3 P3 96.3(5) . . ? C1 Pt3 P3 106.0(5) . . ? C3 Pt3 Pt1 101.4(5) . . ? C1 Pt3 Pt1 47.6(5) . . ? P3 Pt3 Pt1 147.46(14) . . ? C3 Pt3 Au1 164.0(5) . . ? C1 Pt3 Au1 94.9(5) . . ? P3 Pt3 Au1 97.08(14) . . ? Pt1 Pt3 Au1 71.15(3) . . ? C3 Pt3 Au2 104.0(5) . . ? C1 Pt3 Au2 159.7(5) . . ? P3 Pt3 Au2 87.44(14) . . ? Pt1 Pt3 Au2 113.91(4) . . ? Au1 Pt3 Au2 67.96(3) . . ? C3 Pt3 Pt2 48.6(5) . . ? C1 Pt3 Pt2 100.4(5) . . ? P3 Pt3 Pt2 135.82(14) . . ? Pt1 Pt3 Pt2 74.78(3) . . ? Au1 Pt3 Pt2 115.39(4) . . ? Au2 Pt3 Pt2 78.78(3) . . ? C3 Pt3 Ni4 105.5(5) . . ? C1 Pt3 Ni4 104.8(5) . . ? P3 Pt3 Ni4 142.01(14) . . ? Pt1 Pt3 Ni4 57.19(3) . . ? Au1 Pt3 Ni4 58.55(3) . . ? Au2 Pt3 Ni4 57.52(3) . . ? Pt2 Pt3 Ni4 56.85(3) . . ? O1 C1 Pt1 145.0(16) . . ? O1 C1 Pt3 133.4(15) . . ? Pt1 C1 Pt3 81.6(7) . . ? O2 C2 Ni4 136.2(17) . . ? O2 C2 Pt1 141.1(17) . . ? Ni4 C2 Pt1 82.3(8) . . ? O3 C3 Pt2 141.9(16) . . ? O3 C3 Pt3 136.3(15) . . ? Pt2 C3 Pt3 81.8(7) . . ? O4 C4 Pt2 145.8(18) . . ? O4 C4 Ni4 133.4(18) . . ? Pt2 C4 Ni4 80.8(8) . . ? O5 C5 Ni4 177(3) . . ? C7 C6 C11 120.0 . . ? C7 C6 P1 118.9(2) . . ? C11 C6 P1 121.1(2) . . ? C8 C7 C6 120.0 . . ? C7 C8 C9 120.0 . . ? C10 C9 C8 120.0 . . ? C9 C10 C11 120.0 . . ? C10 C11 C6 120.0 . . ? C13 C12 C17 120.0 . . ? C13 C12 P1 118.5(2) . . ? C17 C12 P1 121.5(2) . . ? C14 C13 C12 120.0 . . ? C13 C14 C15 120.0 . . ? C16 C15 C14 120.0 . . ? C17 C16 C15 120.0 . . ? C16 C17 C12 120.0 . . ? C19 C18 C23 120.0 . . ? C19 C18 P1 123.4(2) . . ? C23 C18 P1 116.6(2) . . ? C18 C19 C20 120.0 . . ? C21 C20 C19 120.0 . . ? C22 C21 C20 120.0 . . ? C23 C22 C21 120.0 . . ? C22 C23 C18 120.0 . . ? C25 C24 C29 120.0 . . ? C25 C24 P2 116.07(18) . . ? C29 C24 P2 123.80(18) . . ? C26 C25 C24 120.0 . . ? C25 C26 C27 120.0 . . ? C26 C27 C28 120.0 . . ? C29 C28 C27 120.0 . . ? C28 C29 C24 120.0 . . ? C31 C30 C35 120.0 . . ? C31 C30 P2 117.2(2) . . ? C35 C30 P2 122.59(19) . . ? C32 C31 C30 120.0 . . ? C31 C32 C33 120.0 . . ? C32 C33 C34 120.0 . . ? C35 C34 C33 120.0 . . ? C34 C35 C30 120.0 . . ? C37 C36 C41 120.0 . . ? C37 C36 P2 120.6(2) . . ? C41 C36 P2 119.4(2) . . ? C36 C37 C38 120.0 . . ? C37 C38 C39 120.0 . . ? C40 C39 C38 120.0 . . ? C39 C40 C41 120.0 . . ? C40 C41 C36 120.0 . . ? C43 C42 C47 120.0 . . ? C43 C42 P3 117.66(19) . . ? C47 C42 P3 122.26(19) . . ? C44 C43 C42 120.0 . . ? C43 C44 C45 120.0 . . ? C46 C45 C44 120.0 . . ? C45 C46 C47 120.0 . . ? C46 C47 C42 120.0 . . ? C49 C48 C53 120.0 . . ? C49 C48 P3 124.76(18) . . ? C53 C48 P3 115.06(18) . . ? C50 C49 C48 120.0 . . ? C49 C50 C51 120.0 . . ? C52 C51 C50 120.0 . . ? C51 C52 C53 120.0 . . ? C52 C53 C48 120.0 . . ? C55 C54 C59 120.0 . . ? C55 C54 P3 120.33(18) . . ? C59 C54 P3 119.63(18) . . ? C56 C55 C54 120.0 . . ? C55 C56 C57 120.0 . . ? C56 C57 C58 120.0 . . ? C59 C58 C57 120.0 . . ? C58 C59 C54 120.0 . . ? C61 C60 C65 120.0 . . ? C61 C60 P4 117.4(2) . . ? C65 C60 P4 122.6(2) . . ? C62 C61 C60 120.0 . . ? C61 C62 C63 120.0 . . ? C62 C63 C64 120.0 . . ? C65 C64 C63 120.0 . . ? C64 C65 C60 120.0 . . ? C67 C66 C71 120.0 . . ? C67 C66 P4 121.8(2) . . ? C71 C66 P4 118.1(2) . . ? C66 C67 C68 120.0 . . ? C69 C68 C67 120.0 . . ? C70 C69 C68 120.0 . . ? C69 C70 C71 120.0 . . ? C70 C71 C66 120.0 . . ? C73 C72 C77 120.0 . . ? C73 C72 P4 124.2(2) . . ? C77 C72 P4 115.8(2) . . ? C72 C73 C74 120.0 . . ? C75 C74 C73 120.0 . . ? C74 C75 C76 120.0 . . ? C77 C76 C75 120.0 . . ? C76 C77 C72 120.0 . . ? C79 C78 C83 120.0 . . ? C79 C78 P5 122.4(2) . . ? C83 C78 P5 117.4(2) . . ? C78 C79 C80 120.0 . . ? C79 C80 C81 120.0 . . ? C82 C81 C80 120.0 . . ? C81 C82 C83 120.0 . . ? C82 C83 C78 120.0 . . ? C85 C84 C89 120.0 . . ? C85 C84 P5 121.3(2) . . ? C89 C84 P5 118.6(2) . . ? C86 C85 C84 120.0 . . ? C85 C86 C87 120.0 . . ? C88 C87 C86 120.0 . . ? C87 C88 C89 120.0 . . ? C88 C89 C84 120.0 . . ? C91 C90 C95 120.0 . . ? C91 C90 P5 123.02(19) . . ? C95 C90 P5 116.98(19) . . ? C90 C91 C92 120.0 . . ? C91 C92 C93 120.0 . . ? C94 C93 C92 120.0 . . ? C93 C94 C95 120.0 . . ? C94 C95 C90 120.0 . . ? O7 C96 C97 106.6(10) . . ? C98 C97 C96 101.8 . . ? C97 C98 C99 103.7 . . ? O7 C99 C98 105.2(9) . . ? C101 C100 O8 119(3) . . ? C100 C101 C102 102.5 . . ? C103 C102 C101 104.3 . . ? C102 C103 O8 116(3) . . ? O6 C104 C105 106.7(14) . . ? O6 C104 C106 110.6(15) . . ? C105 C104 C106 112.5 . . ? O6 C107 C109 133.8(17) . . ? O6 C107 C108 112.3(17) . . ? C109 C107 C108 113.5 . . ? _diffrn_measured_fraction_theta_max 0.862 _diffrn_reflns_theta_full 28.35 _diffrn_measured_fraction_theta_full 0.862 _refine_diff_density_max 4.556 _refine_diff_density_min -9.366 _refine_diff_density_rms 0.561 # Attachment '1c.txt' data_dahl187 _database_code_depnum_ccdc_archive 'CCDC 281613' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; Pt3Pt(1-x)Ni(x)Au2(PPh3)5(CO)5.2THF (Crystal 1C) x = 0.74 ; _chemical_formula_sum 'C103 H91 Au2 Ni0.74 O7 P5 Pt3.26' _chemical_formula_weight 2668.98 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Pt Pt -1.7033 8.3905 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.014(3) _cell_length_b 13.517(3) _cell_length_c 26.827(6) _cell_angle_alpha 87.091(4) _cell_angle_beta 82.892(4) _cell_angle_gamma 74.258(4) _cell_volume 4506.3(16) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour red/orange _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.967 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2546 _exptl_absorpt_coefficient_mu 8.581 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.1231 _exptl_absorpt_correction_T_max 0.6736 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28643 _diffrn_reflns_av_R_equivalents 0.0869 _diffrn_reflns_av_sigmaI/netI 0.1419 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 0.76 _diffrn_reflns_theta_max 23.38 _reflns_number_total 12936 _reflns_number_gt 8284 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. ; _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^)+(0.0932P)^2^+2.1879P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12936 _refine_ls_number_parameters 293 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1421 _refine_ls_R_factor_gt 0.0915 _refine_ls_wR_factor_ref 0.2187 _refine_ls_wR_factor_gt 0.1970 _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_restrained_S_all 1.103 _refine_ls_shift/su_max 0.000 _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 0.49798(7) 0.07574(7) 0.22862(4) 0.0231(3) Uani 1 1 d . . . Au2 Au 0.29801(8) 0.06768(7) 0.29775(4) 0.0247(3) Uani 1 1 d . A . Ni1 Ni 0.29642(15) 0.12427(14) 0.20047(7) 0.0216(5) Uani 0.74 1 d P A 2 O1 O 0.3498(13) 0.1450(12) 0.0929(6) 0.029(4) Uani 1 1 d . A . O2 O 0.0790(15) 0.1594(13) 0.1744(7) 0.044(5) Uani 1 1 d . . . O3 O 0.1953(12) 0.4294(12) 0.3204(6) 0.027(4) Uani 1 1 d . . . O4 O 0.4558(13) 0.4191(12) 0.2412(6) 0.032(4) Uani 1 1 d . A . O5 O 0.3036(16) -0.0858(14) 0.1807(7) 0.050(6) Uani 1 1 d . A . O6 O 0.0376(18) -0.0883(18) 0.0762(9) 0.073(7) Uiso 1 1 d . . . O7 O 0.088(3) 0.689(3) 0.4784(13) 0.136(12) Uiso 1 1 d . . . P1 P 0.2276(5) -0.0443(5) 0.3494(2) 0.0232(15) Uani 1 1 d . . . P2 P 0.6460(5) -0.0549(4) 0.2029(2) 0.0236(15) Uani 1 1 d . A . P3 P 0.4262(5) 0.3674(4) 0.1057(2) 0.0209(15) Uani 1 1 d . . . P4 P 0.0050(5) 0.4088(5) 0.2411(2) 0.0241(15) Uani 1 1 d . A . P5 P 0.4262(6) 0.2292(5) 0.3479(3) 0.0307(17) Uani 1 1 d . . . Pt1 Pt 0.29642(15) 0.12427(14) 0.20047(7) 0.0216(5) Uani 0.26 1 d P A 1 Pt2 Pt 0.15974(7) 0.28697(7) 0.24283(4) 0.0204(3) Uani 1 1 d . . . Pt3 Pt 0.38800(8) 0.27484(7) 0.17421(4) 0.0214(3) Uani 1 1 d . A . Pt4 Pt 0.35749(8) 0.24256(7) 0.27343(4) 0.0248(3) Uani 1 1 d . A . C1 C 0.344(2) 0.1740(18) 0.1340(9) 0.029(6) Uani 1 1 d . . . C2 C 0.138(2) 0.1860(19) 0.1943(9) 0.030(7) Uani 1 1 d . A . C3 C 0.2210(16) 0.3571(16) 0.2952(8) 0.010(5) Uiso 1 1 d . A . C4 C 0.4231(17) 0.3507(17) 0.2315(8) 0.018(5) Uiso 1 1 d . . . C5 C 0.305(2) -0.003(2) 0.1897(10) 0.047(8) Uani 1 1 d . . . C6 C -0.1129(2) 0.3713(3) 0.22427(15) 0.029(6) Uiso 1 1 d G . . C7 C -0.1114(3) 0.3427(3) 0.17509(15) 0.035(7) Uiso 1 1 d G A . H7 H -0.0505 0.3417 0.1514 0.043 Uiso 1 1 calc R . . C8 C -0.1988(3) 0.3155(4) 0.16061(17) 0.028(6) Uiso 1 1 d G A . H8 H -0.1978 0.2959 0.1270 0.034 Uiso 1 1 calc R . . C9 C -0.2878(2) 0.3169(4) 0.19533(19) 0.045(8) Uiso 1 1 d G A . H9 H -0.3476 0.2984 0.1854 0.053 Uiso 1 1 calc R . . C10 C -0.2894(2) 0.3456(4) 0.24451(19) 0.028(6) Uiso 1 1 d G A . H10 H -0.3502 0.3465 0.2682 0.033 Uiso 1 1 calc R . . C11 C -0.2019(2) 0.3727(3) 0.25898(17) 0.023(6) Uiso 1 1 d G A . H11 H -0.2030 0.3923 0.2926 0.028 Uiso 1 1 calc R . . C12 C -0.0480(3) 0.4742(3) 0.30151(15) 0.024(6) Uiso 1 1 d G A . C13 C -0.0367(3) 0.4152(3) 0.34547(14) 0.032(6) Uiso 1 1 d G A . H13 H 0.0002 0.3442 0.3440 0.038 Uiso 1 1 calc R . . C14 C -0.0793(3) 0.4601(3) 0.39161(15) 0.061(9) Uiso 1 1 d G A . H14 H -0.0716 0.4198 0.4217 0.073 Uiso 1 1 calc R . . C15 C -0.1332(3) 0.5641(3) 0.39379(16) 0.050(8) Uiso 1 1 d G A . H15 H -0.1624 0.5947 0.4253 0.060 Uiso 1 1 calc R . . C16 C -0.1445(3) 0.6231(3) 0.34984(17) 0.056(9) Uiso 1 1 d G A . H16 H -0.1814 0.6941 0.3513 0.067 Uiso 1 1 calc R . . C17 C -0.1019(3) 0.5781(3) 0.30370(16) 0.042(7) Uiso 1 1 d G A . H17 H -0.1096 0.6185 0.2737 0.051 Uiso 1 1 calc R . . C18 C 0.0178(3) 0.5147(3) 0.19749(15) 0.029(6) Uiso 1 1 d G A . C19 C -0.0570(3) 0.5603(3) 0.16472(16) 0.042(7) Uiso 1 1 d G A . H19 H -0.1193 0.5367 0.1641 0.051 Uiso 1 1 calc R . . C20 C -0.0407(3) 0.6402(3) 0.13279(17) 0.033(7) Uiso 1 1 d G A . H20 H -0.0919 0.6713 0.1104 0.040 Uiso 1 1 calc R . . C21 C 0.0505(4) 0.6746(3) 0.13364(17) 0.053(8) Uiso 1 1 d G A . H21 H 0.0616 0.7293 0.1118 0.064 Uiso 1 1 calc R . . C22 C 0.1253(3) 0.6291(2) 0.16642(16) 0.046(8) Uiso 1 1 d G A . H22 H 0.1876 0.6527 0.1670 0.055 Uiso 1 1 calc R . . C23 C 0.1090(3) 0.5492(2) 0.19834(14) 0.048(8) Uiso 1 1 d G A . H23 H 0.1601 0.5181 0.2207 0.058 Uiso 1 1 calc R . . C24 C 0.3329(3) 0.3784(3) 0.05893(11) 0.032(6) Uiso 1 1 d G A . C25 C 0.2246(3) 0.3992(3) 0.07704(12) 0.027(6) Uiso 1 1 d G A . H25 H 0.2030 0.4032 0.1122 0.032 Uiso 1 1 calc R . . C26 C 0.1478(3) 0.4142(3) 0.04372(13) 0.053(8) Uiso 1 1 d G A . H26 H 0.0737 0.4284 0.0561 0.063 Uiso 1 1 calc R . . C27 C 0.1793(4) 0.4084(4) -0.00772(12) 0.046(8) Uiso 1 1 d G A . H27 H 0.1268 0.4186 -0.0305 0.055 Uiso 1 1 calc R . . C28 C 0.2876(4) 0.3876(4) -0.02583(12) 0.051(8) Uiso 1 1 d G A . H28 H 0.3092 0.3836 -0.0610 0.061 Uiso 1 1 calc R . . C29 C 0.3644(4) 0.3726(3) 0.00749(11) 0.034(7) Uiso 1 1 d G A . H29 H 0.4385 0.3583 -0.0049 0.041 Uiso 1 1 calc R . . C30 C 0.4262(3) 0.5028(3) 0.11115(14) 0.022(6) Uiso 1 1 d G A . C31 C 0.3650(4) 0.5801(3) 0.08254(15) 0.063(9) Uiso 1 1 d G A . H31 H 0.3190 0.5642 0.0612 0.075 Uiso 1 1 calc R . . C32 C 0.3713(4) 0.6807(3) 0.08520(17) 0.074(11) Uiso 1 1 d G A . H32 H 0.3295 0.7335 0.0656 0.089 Uiso 1 1 calc R . . C33 C 0.4387(4) 0.7040(3) 0.11648(18) 0.046(8) Uiso 1 1 d G A . H33 H 0.4430 0.7728 0.1183 0.055 Uiso 1 1 calc R . . C34 C 0.4998(4) 0.6267(3) 0.14510(17) 0.073(11) Uiso 1 1 d G A . H34 H 0.5459 0.6427 0.1665 0.087 Uiso 1 1 calc R . . C35 C 0.4936(3) 0.5261(3) 0.14243(15) 0.056(9) Uiso 1 1 d G A . H35 H 0.5354 0.4733 0.1620 0.067 Uiso 1 1 calc R . . C36 C 0.5614(3) 0.3112(3) 0.07227(12) 0.023(6) Uiso 1 1 d G A . C37 C 0.6254(3) 0.3716(3) 0.04920(14) 0.052(8) Uiso 1 1 d G A . H37 H 0.5997 0.4444 0.0498 0.062 Uiso 1 1 calc R . . C38 C 0.7269(3) 0.3255(4) 0.02524(15) 0.064(10) Uiso 1 1 d G A . H38 H 0.7706 0.3668 0.0095 0.077 Uiso 1 1 calc R . . C39 C 0.7645(3) 0.2189(4) 0.02435(14) 0.049(8) Uiso 1 1 d G A . H39 H 0.8339 0.1874 0.0080 0.059 Uiso 1 1 calc R . . C40 C 0.7006(3) 0.1585(3) 0.04742(13) 0.040(7) Uiso 1 1 d G A . H40 H 0.7263 0.0857 0.0468 0.048 Uiso 1 1 calc R . . C41 C 0.5990(3) 0.2047(3) 0.07138(12) 0.036(7) Uiso 1 1 d G A . H41 H 0.5553 0.1634 0.0872 0.044 Uiso 1 1 calc R . . C42 C 0.4915(3) 0.3297(3) 0.36292(13) 0.040(7) Uiso 1 1 d G A . C43 C 0.4345(3) 0.4314(3) 0.35591(13) 0.028(6) Uiso 1 1 d G A . H43 H 0.3680 0.4470 0.3421 0.034 Uiso 1 1 calc R . . C44 C 0.4749(4) 0.5105(3) 0.36906(15) 0.046(8) Uiso 1 1 d G A . H44 H 0.4360 0.5801 0.3643 0.055 Uiso 1 1 calc R . . C45 C 0.5722(4) 0.4878(3) 0.38923(16) 0.045(8) Uiso 1 1 d G A . H45 H 0.5998 0.5419 0.3982 0.054 Uiso 1 1 calc R . . C46 C 0.6291(3) 0.3861(3) 0.39625(16) 0.032(6) Uiso 1 1 d G A . H46 H 0.6956 0.3705 0.4100 0.039 Uiso 1 1 calc R . . C47 C 0.5888(3) 0.3070(3) 0.38310(14) 0.046(8) Uiso 1 1 d G A . H47 H 0.6277 0.2374 0.3879 0.056 Uiso 1 1 calc R . . C48 C 0.3257(3) 0.2417(3) 0.40532(10) 0.032(6) Uiso 1 1 d G A . C49 C 0.3555(3) 0.2564(3) 0.45181(11) 0.034(7) Uiso 1 1 d G A . H49 H 0.4262 0.2612 0.4543 0.041 Uiso 1 1 calc R . . C50 C 0.2819(4) 0.2641(3) 0.49462(11) 0.044(8) Uiso 1 1 d G A . H50 H 0.3023 0.2741 0.5264 0.053 Uiso 1 1 calc R . . C51 C 0.1785(3) 0.2571(3) 0.49093(11) 0.048(8) Uiso 1 1 d G A . H51 H 0.1282 0.2623 0.5202 0.058 Uiso 1 1 calc R . . C52 C 0.1487(3) 0.2424(3) 0.44444(11) 0.041(7) Uiso 1 1 d G A . H52 H 0.0780 0.2376 0.4419 0.049 Uiso 1 1 calc R . . C53 C 0.2223(3) 0.2347(3) 0.40164(10) 0.040(7) Uiso 1 1 d G A . H53 H 0.2019 0.2246 0.3699 0.049 Uiso 1 1 calc R . . C54 C 0.5266(3) 0.1096(3) 0.36159(11) 0.026(6) Uiso 1 1 d G A . C55 C 0.6259(2) 0.0916(3) 0.33267(12) 0.045(8) Uiso 1 1 d G A . H55 H 0.6380 0.1388 0.3066 0.054 Uiso 1 1 calc R . . C56 C 0.7076(3) 0.0045(3) 0.34190(14) 0.038(7) Uiso 1 1 d G A . H56 H 0.7755 -0.0078 0.3221 0.046 Uiso 1 1 calc R . . C57 C 0.6899(3) -0.0645(3) 0.38006(14) 0.045(8) Uiso 1 1 d G A . H57 H 0.7457 -0.1240 0.3864 0.054 Uiso 1 1 calc R . . C58 C 0.5906(3) -0.0464(3) 0.40898(12) 0.037(7) Uiso 1 1 d G A . H58 H 0.5785 -0.0936 0.4351 0.044 Uiso 1 1 calc R . . C59 C 0.5090(3) 0.0406(3) 0.39975(11) 0.037(7) Uiso 1 1 d G A . H59 H 0.4411 0.0529 0.4195 0.045 Uiso 1 1 calc R . . C60 C 0.6395(3) -0.1814(2) 0.23199(14) 0.014(5) Uiso 1 1 d G A . C61 C 0.5975(3) -0.1804(2) 0.28224(14) 0.037(7) Uiso 1 1 d G A . H61 H 0.5722 -0.1172 0.2995 0.045 Uiso 1 1 calc R . . C62 C 0.5926(3) -0.2719(2) 0.30724(15) 0.058(9) Uiso 1 1 d G A . H62 H 0.5639 -0.2713 0.3416 0.070 Uiso 1 1 calc R . . C63 C 0.6296(3) -0.3644(2) 0.28198(17) 0.043(7) Uiso 1 1 d G A . H63 H 0.6262 -0.4269 0.2991 0.052 Uiso 1 1 calc R . . C64 C 0.6716(3) -0.3654(2) 0.23172(17) 0.038(7) Uiso 1 1 d G A . H64 H 0.6969 -0.4286 0.2145 0.045 Uiso 1 1 calc R . . C65 C 0.6765(3) -0.2739(2) 0.20672(16) 0.035(7) Uiso 1 1 d G A . H65 H 0.7052 -0.2745 0.1724 0.042 Uiso 1 1 calc R . . C66 C 0.7777(2) -0.0464(3) 0.21642(14) 0.028(6) Uiso 1 1 d G A . C67 C 0.8594(2) -0.1318(3) 0.22764(16) 0.032(6) Uiso 1 1 d G A . H67 H 0.8484 -0.1985 0.2283 0.039 Uiso 1 1 calc R . . C68 C 0.9573(2) -0.1196(4) 0.23798(18) 0.032(6) Uiso 1 1 d G A . H68 H 1.0131 -0.1779 0.2456 0.038 Uiso 1 1 calc R . . C69 C 0.9734(2) -0.0219(4) 0.23709(18) 0.043(7) Uiso 1 1 d G A . H69 H 1.0403 -0.0136 0.2441 0.052 Uiso 1 1 calc R . . C70 C 0.8917(2) 0.0635(3) 0.22586(16) 0.032(6) Uiso 1 1 d G A . H70 H 0.9027 0.1302 0.2253 0.038 Uiso 1 1 calc R . . C71 C 0.7938(2) 0.0512(3) 0.21553(14) 0.025(6) Uiso 1 1 d G A . H71 H 0.7380 0.1096 0.2079 0.030 Uiso 1 1 calc R . . C72 C 0.6649(3) -0.0795(3) 0.13532(13) 0.025(6) Uiso 1 1 d G A . C73 C 0.5733(3) -0.0617(3) 0.11083(12) 0.028(6) Uiso 1 1 d G A . H73 H 0.5044 -0.0349 0.1288 0.034 Uiso 1 1 calc R . . C74 C 0.5826(3) -0.0830(3) 0.06008(12) 0.033(7) Uiso 1 1 d G A . H74 H 0.5200 -0.0708 0.0433 0.040 Uiso 1 1 calc R . . C75 C 0.6834(3) -0.1223(3) 0.03381(13) 0.038(7) Uiso 1 1 d G A . H75 H 0.6898 -0.1369 -0.0009 0.046 Uiso 1 1 calc R . . C76 C 0.7750(3) -0.1401(3) 0.05829(14) 0.033(7) Uiso 1 1 d G A . H76 H 0.8440 -0.1669 0.0403 0.040 Uiso 1 1 calc R . . C77 C 0.7658(3) -0.1188(3) 0.10904(14) 0.028(6) Uiso 1 1 d G A . H77 H 0.8284 -0.1310 0.1258 0.033 Uiso 1 1 calc R . . C78 C 0.2299(3) -0.1646(2) 0.31983(15) 0.031(6) Uiso 1 1 d G A . C79 C 0.1537(3) -0.2190(3) 0.33302(17) 0.036(7) Uiso 1 1 d G A . H79 H 0.0916 -0.1902 0.3556 0.043 Uiso 1 1 calc R . . C80 C 0.1683(4) -0.3155(3) 0.31321(19) 0.040(7) Uiso 1 1 d G A . H80 H 0.1162 -0.3527 0.3222 0.048 Uiso 1 1 calc R . . C81 C 0.2591(4) -0.3577(2) 0.28022(19) 0.054(9) Uiso 1 1 d G A . H81 H 0.2691 -0.4237 0.2667 0.065 Uiso 1 1 calc R . . C82 C 0.3353(4) -0.3033(2) 0.26704(17) 0.050(8) Uiso 1 1 d G A . H82 H 0.3974 -0.3321 0.2445 0.060 Uiso 1 1 calc R . . C83 C 0.3207(3) -0.2068(2) 0.28684(15) 0.042(7) Uiso 1 1 d G A . H83 H 0.3728 -0.1696 0.2778 0.050 Uiso 1 1 calc R . . C84 C 0.2913(3) -0.0911(3) 0.40755(12) 0.027(6) Uiso 1 1 d G A . C85 C 0.3587(3) -0.1897(3) 0.41125(14) 0.029(6) Uiso 1 1 d G A . H85 H 0.3716 -0.2354 0.3840 0.035 Uiso 1 1 calc R . . C86 C 0.4072(4) -0.2216(3) 0.45480(14) 0.057(9) Uiso 1 1 d G A . H86 H 0.4532 -0.2890 0.4573 0.068 Uiso 1 1 calc R . . C87 C 0.3882(4) -0.1547(3) 0.49466(13) 0.054(9) Uiso 1 1 d G A . H87 H 0.4213 -0.1765 0.5244 0.065 Uiso 1 1 calc R . . C88 C 0.3208(4) -0.0561(3) 0.49096(12) 0.058(9) Uiso 1 1 d G A . H88 H 0.3079 -0.0104 0.5182 0.069 Uiso 1 1 calc R . . C89 C 0.2724(3) -0.0242(3) 0.44741(12) 0.043(7) Uiso 1 1 d G A . H89 H 0.2263 0.0432 0.4449 0.051 Uiso 1 1 calc R . . C90 C 0.0857(3) 0.0156(3) 0.37382(13) 0.024(6) Uiso 1 1 d G A . C91 C 0.0267(2) 0.0986(3) 0.34749(13) 0.039(7) Uiso 1 1 d G A . H91 H 0.0590 0.1231 0.3174 0.046 Uiso 1 1 calc R . . C92 C -0.0795(3) 0.1458(3) 0.36521(15) 0.040(7) Uiso 1 1 d G A . H92 H -0.1198 0.2025 0.3472 0.048 Uiso 1 1 calc R . . C93 C -0.1267(3) 0.1100(4) 0.40926(16) 0.050(8) Uiso 1 1 d G A . H93 H -0.1993 0.1422 0.4214 0.060 Uiso 1 1 calc R . . C94 C -0.0677(3) 0.0270(4) 0.43559(15) 0.054(8) Uiso 1 1 d G A . H94 H -0.1000 0.0026 0.4657 0.064 Uiso 1 1 calc R . . C95 C 0.0384(3) -0.0201(3) 0.41788(14) 0.043(7) Uiso 1 1 d G A . H95 H 0.0787 -0.0768 0.4359 0.052 Uiso 1 1 calc R . . C96 C 0.1141(3) -0.0690(3) 0.10051(15) 0.067(10) Uiso 1 1 d G A . H96A H 0.1750 -0.1312 0.1021 0.081 Uiso 1 1 calc R . . H96B H 0.0848 -0.0464 0.1352 0.081 Uiso 1 1 calc R . . C97 C 0.1502(3) 0.0155(3) 0.07053(14) 0.064(10) Uiso 1 1 d G A . H97A H 0.1928 -0.0093 0.0382 0.077 Uiso 1 1 calc R . . H97B H 0.1918 0.0485 0.0898 0.077 Uiso 1 1 calc R . . C98 C 0.0382(3) 0.0879(4) 0.06294(15) 0.071(10) Uiso 1 1 d G A . H98A H 0.0169 0.1451 0.0870 0.085 Uiso 1 1 calc R . . H98B H 0.0361 0.1162 0.0282 0.085 Uiso 1 1 calc R . . C99 C -0.0319(4) 0.0144(4) 0.07355(17) 0.071(10) Uiso 1 1 d G A . H99A H -0.0784 0.0315 0.1057 0.085 Uiso 1 1 calc R . . H99B H -0.0784 0.0198 0.0465 0.085 Uiso 1 1 calc R . . C100 C 0.0870(4) 0.5982(3) 0.45315(15) 0.084(12) Uiso 1 1 d G A . H10A H 0.0470 0.5569 0.4751 0.100 Uiso 1 1 calc R . . H10B H 0.0520 0.6171 0.4220 0.100 Uiso 1 1 calc R . . C101 C 0.1949(4) 0.5415(3) 0.44154(14) 0.094(13) Uiso 1 1 d G A . H10C H 0.2242 0.5625 0.4081 0.113 Uiso 1 1 calc R . . H10D H 0.2002 0.4671 0.4413 0.113 Uiso 1 1 calc R . . C102 C 0.2578(4) 0.5647(3) 0.48267(15) 0.112(16) Uiso 1 1 d G A . H10E H 0.2543 0.5207 0.5131 0.134 Uiso 1 1 calc R . . H10F H 0.3335 0.5619 0.4703 0.134 Uiso 1 1 calc R . . C103 C 0.1874(4) 0.6731(3) 0.48967(17) 0.105(15) Uiso 1 1 d G A . H10G H 0.1843 0.6918 0.5251 0.126 Uiso 1 1 calc R . . H10H H 0.2219 0.7201 0.4686 0.126 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 0.0257(6) 0.0133(5) 0.0275(6) -0.0002(4) -0.0006(4) -0.0019(4) Au2 0.0337(6) 0.0140(5) 0.0266(6) -0.0006(4) 0.0036(4) -0.0101(4) Ni1 0.0248(11) 0.0163(11) 0.0222(12) 0.0024(8) -0.0017(9) -0.0038(9) O1 0.030(10) 0.020(10) 0.032(11) 0.004(8) 0.000(8) -0.003(8) O2 0.043(12) 0.027(11) 0.063(14) -0.025(10) 0.001(10) -0.009(9) O3 0.029(10) 0.020(10) 0.032(10) -0.008(8) -0.002(8) -0.002(8) O4 0.029(10) 0.029(11) 0.050(12) 0.000(8) -0.010(8) -0.022(8) O5 0.072(15) 0.013(11) 0.060(14) -0.023(9) 0.014(11) -0.011(10) P1 0.033(4) 0.017(4) 0.024(4) 0.005(3) -0.004(3) -0.016(3) P2 0.034(4) 0.006(3) 0.022(4) 0.001(3) 0.004(3) 0.005(3) P3 0.029(4) 0.012(3) 0.021(4) 0.005(3) -0.007(3) -0.006(3) P4 0.029(4) 0.016(3) 0.025(4) 0.001(3) 0.004(3) -0.006(3) P5 0.040(4) 0.020(4) 0.032(4) -0.003(3) 0.000(3) -0.010(3) Pt1 0.0248(11) 0.0163(11) 0.0222(12) 0.0024(8) -0.0017(9) -0.0038(9) Pt2 0.0253(6) 0.0097(5) 0.0275(6) -0.0022(4) -0.0033(4) -0.0063(4) Pt3 0.0264(6) 0.0133(5) 0.0243(6) 0.0019(4) -0.0018(4) -0.0060(4) Pt4 0.0304(6) 0.0148(5) 0.0294(6) -0.0005(4) -0.0009(4) -0.0075(4) C1 0.055(18) 0.021(14) 0.015(15) -0.013(11) -0.014(13) -0.011(13) C2 0.07(2) 0.035(16) 0.010(13) -0.017(11) 0.010(13) -0.051(15) C5 0.07(2) 0.038(19) 0.025(17) 0.004(14) -0.005(14) 0.003(16) _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 P2 2.292(6) . ? Au1 Pt4 2.7141(13) . ? Au1 Ni1 2.718(2) . ? Au1 Au2 3.0269(14) . ? Au1 Pt3 3.0740(13) . ? Au2 P1 2.297(6) . ? Au2 Ni1 2.683(2) . ? Au2 Pt4 2.7062(14) . ? Ni1 C5 1.73(3) . ? Ni1 C1 1.96(3) . ? Ni1 C2 2.03(3) . ? Ni1 Pt2 2.631(2) . ? Ni1 Pt3 2.650(2) . ? Ni1 Pt4 2.900(2) . ? O1 C1 1.18(3) . ? O2 C2 1.13(3) . ? O3 C3 1.17(2) . ? O4 C4 1.17(3) . ? O5 C5 1.16(3) . ? O6 C96 1.34(2) . ? O6 C99 1.44(2) . ? O7 C103 1.33(3) . ? O7 C100 1.43(3) . ? P1 C78 1.838(7) . ? P1 C90 1.854(7) . ? P1 C84 1.858(7) . ? P2 C66 1.829(8) . ? P2 C72 1.834(7) . ? P2 C60 1.862(7) . ? P3 C24 1.825(7) . ? P3 C30 1.844(7) . ? P3 C36 1.852(7) . ? P3 Pt3 2.251(6) . ? P4 C18 1.832(7) . ? P4 C12 1.851(7) . ? P4 C6 1.853(7) . ? P4 Pt2 2.233(6) . ? P5 C54 1.835(7) . ? P5 C42 1.868(7) . ? P5 C48 1.876(7) . ? P5 Pt4 2.268(7) . ? Pt2 C2 2.03(2) . ? Pt2 C3 2.08(2) . ? Pt2 Pt4 2.7003(14) . ? Pt3 C1 2.02(2) . ? Pt3 C4 2.05(2) . ? Pt3 Pt4 2.6736(15) . ? Pt4 C3 2.06(2) . ? Pt4 C4 2.10(2) . ? C6 C7 1.3900 . ? C6 C11 1.3900 . ? C7 C8 1.3900 . ? C8 C9 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C12 C13 1.3900 . ? C12 C17 1.3900 . ? C13 C14 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C18 C19 1.3900 . ? C18 C23 1.3900 . ? C19 C20 1.3900 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C24 C25 1.3900 . ? C24 C29 1.3900 . ? C25 C26 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C30 C31 1.3900 . ? C30 C35 1.3900 . ? C31 C32 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C36 C37 1.3900 . ? C36 C41 1.3900 . ? C37 C38 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C42 C43 1.3900 . ? C42 C47 1.3900 . ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C48 C49 1.3900 . ? C48 C53 1.3900 . ? C49 C50 1.3900 . ? C50 C51 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C54 C55 1.3900 . ? C54 C59 1.3900 . ? C55 C56 1.3900 . ? C56 C57 1.3900 . ? C57 C58 1.3900 . ? C58 C59 1.3900 . ? C60 C61 1.3900 . ? C60 C65 1.3900 . ? C61 C62 1.3900 . ? C62 C63 1.3900 . ? C63 C64 1.3900 . ? C64 C65 1.3900 . ? C66 C67 1.3900 . ? C66 C71 1.3900 . ? C67 C68 1.3900 . ? C68 C69 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C72 C73 1.3900 . ? C72 C77 1.3900 . ? C73 C74 1.3900 . ? C74 C75 1.3900 . ? C75 C76 1.3900 . ? C76 C77 1.3900 . ? C78 C79 1.3900 . ? C78 C83 1.3900 . ? C79 C80 1.3900 . ? C80 C81 1.3900 . ? C81 C82 1.3900 . ? C82 C83 1.3900 . ? C84 C85 1.3900 . ? C84 C89 1.3900 . ? C85 C86 1.3900 . ? C86 C87 1.3900 . ? C87 C88 1.3900 . ? C88 C89 1.3900 . ? C90 C91 1.3900 . ? C90 C95 1.3900 . ? C91 C92 1.3900 . ? C92 C93 1.3900 . ? C93 C94 1.3900 . ? C94 C95 1.3900 . ? C96 C97 1.5082 . ? C97 C98 1.5507 . ? C98 C99 1.5156 . ? C100 C101 1.4096 . ? C101 C102 1.5442 . ? C102 C103 1.5094 . ? 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 P2 Au1 Pt4 165.49(18) . . ? P2 Au1 Ni1 129.97(18) . . ? Pt4 Au1 Ni1 64.54(5) . . ? P2 Au1 Au2 129.46(16) . . ? Pt4 Au1 Au2 55.93(3) . . ? Ni1 Au1 Au2 55.37(5) . . ? P2 Au1 Pt3 130.74(16) . . ? Pt4 Au1 Pt3 54.59(3) . . ? Ni1 Au1 Pt3 54.03(5) . . ? Au2 Au1 Pt3 94.50(4) . . ? P1 Au2 Ni1 135.47(17) . . ? P1 Au2 Pt4 155.85(17) . . ? Ni1 Au2 Pt4 65.12(5) . . ? P1 Au2 Au1 141.07(17) . . ? Ni1 Au2 Au1 56.46(5) . . ? Pt4 Au2 Au1 56.18(3) . . ? C5 Ni1 C1 102.6(11) . . ? C5 Ni1 C2 99.0(12) . . ? C1 Ni1 C2 94.3(10) . . ? C5 Ni1 Pt2 139.5(10) . . ? C1 Ni1 Pt2 104.5(7) . . ? C2 Ni1 Pt2 49.6(6) . . ? C5 Ni1 Pt3 143.4(10) . . ? C1 Ni1 Pt3 49.2(7) . . ? C2 Ni1 Pt3 105.2(7) . . ? Pt2 Ni1 Pt3 76.35(6) . . ? C5 Ni1 Au2 85.7(9) . . ? C1 Ni1 Au2 159.4(7) . . ? C2 Ni1 Au2 103.0(6) . . ? Pt2 Ni1 Au2 79.36(6) . . ? Pt3 Ni1 Au2 114.31(8) . . ? C5 Ni1 Au1 92.3(10) . . ? C1 Ni1 Au1 92.4(7) . . ? C2 Ni1 Au1 165.2(6) . . ? Pt2 Ni1 Au1 115.86(8) . . ? Pt3 Ni1 Au1 69.86(6) . . ? Au2 Ni1 Au1 68.17(5) . . ? C5 Ni1 Pt4 138.3(9) . . ? C1 Ni1 Pt4 106.4(7) . . ? C2 Ni1 Pt4 107.7(6) . . ? Pt2 Ni1 Pt4 58.20(5) . . ? Pt3 Ni1 Pt4 57.38(5) . . ? Au2 Ni1 Pt4 57.83(5) . . ? Au1 Ni1 Pt4 57.67(5) . . ? C96 O6 C99 99.2(15) . . ? C103 O7 C100 105(2) . . ? C78 P1 C90 106.6(4) . . ? C78 P1 C84 102.4(3) . . ? C90 P1 C84 102.9(3) . . ? C78 P1 Au2 114.7(3) . . ? C90 P1 Au2 111.3(3) . . ? C84 P1 Au2 117.6(3) . . ? C66 P2 C72 104.0(3) . . ? C66 P2 C60 102.2(3) . . ? C72 P2 C60 103.3(3) . . ? C66 P2 Au1 118.3(3) . . ? C72 P2 Au1 114.5(3) . . ? C60 P2 Au1 112.7(3) . . ? C24 P3 C30 101.1(3) . . ? C24 P3 C36 105.5(4) . . ? C30 P3 C36 101.9(3) . . ? C24 P3 Pt3 112.9(3) . . ? C30 P3 Pt3 120.6(3) . . ? C36 P3 Pt3 113.0(3) . . ? C18 P4 C12 103.2(3) . . ? C18 P4 C6 104.8(4) . . ? C12 P4 C6 102.2(3) . . ? C18 P4 Pt2 112.4(3) . . ? C12 P4 Pt2 114.5(3) . . ? C6 P4 Pt2 118.1(3) . . ? C54 P5 C42 102.4(4) . . ? C54 P5 C48 102.0(4) . . ? C42 P5 C48 98.2(3) . . ? C54 P5 Pt4 117.7(3) . . ? C42 P5 Pt4 118.1(3) . . ? C48 P5 Pt4 115.5(4) . . ? C2 Pt2 C3 163.7(10) . . ? C2 Pt2 P4 99.9(9) . . ? C3 Pt2 P4 96.3(6) . . ? C2 Pt2 Ni1 49.6(8) . . ? C3 Pt2 Ni1 114.8(6) . . ? P4 Pt2 Ni1 147.80(18) . . ? C2 Pt2 Pt4 115.4(8) . . ? C3 Pt2 Pt4 48.9(6) . . ? P4 Pt2 Pt4 144.04(18) . . ? Ni1 Pt2 Pt4 65.90(5) . . ? C1 Pt3 C4 163.8(10) . . ? C1 Pt3 P3 93.3(7) . . ? C4 Pt3 P3 102.9(6) . . ? C1 Pt3 Ni1 47.4(7) . . ? C4 Pt3 Ni1 116.7(6) . . ? P3 Pt3 Ni1 139.90(17) . . ? C1 Pt3 Pt4 113.3(7) . . ? C4 Pt3 Pt4 50.7(6) . . ? P3 Pt3 Pt4 153.06(17) . . ? Ni1 Pt3 Pt4 66.02(5) . . ? C1 Pt3 Au1 81.5(7) . . ? C4 Pt3 Au1 86.2(6) . . ? P3 Pt3 Au1 137.54(16) . . ? Ni1 Pt3 Au1 56.11(5) . . ? Pt4 Pt3 Au1 55.83(3) . . ? C3 Pt4 C4 89.9(8) . . ? C3 Pt4 P5 95.6(6) . . ? C4 Pt4 P5 104.5(6) . . ? C3 Pt4 Pt3 102.7(6) . . ? C4 Pt4 Pt3 49.1(6) . . ? P5 Pt4 Pt3 146.97(18) . . ? C3 Pt4 Pt2 49.7(6) . . ? C4 Pt4 Pt2 101.2(6) . . ? P5 Pt4 Pt2 136.44(18) . . ? Pt3 Pt4 Pt2 74.79(4) . . ? C3 Pt4 Au2 103.6(6) . . ? C4 Pt4 Au2 160.2(6) . . ? P5 Pt4 Au2 88.73(17) . . ? Pt3 Pt4 Au2 112.77(5) . . ? Pt2 Pt4 Au2 77.75(4) . . ? C3 Pt4 Au1 163.3(6) . . ? C4 Pt4 Au1 95.3(6) . . ? P5 Pt4 Au1 98.37(17) . . ? Pt3 Pt4 Au1 69.57(4) . . ? Pt2 Pt4 Au1 113.69(5) . . ? Au2 Pt4 Au1 67.89(4) . . ? C3 Pt4 Ni1 105.6(6) . . ? C4 Pt4 Ni1 105.7(6) . . ? P5 Pt4 Ni1 142.82(17) . . ? Pt3 Pt4 Ni1 56.60(5) . . ? Pt2 Pt4 Ni1 55.90(5) . . ? Au2 Pt4 Ni1 57.05(5) . . ? Au1 Pt4 Ni1 57.79(5) . . ? O1 C1 Ni1 134(2) . . ? O1 C1 Pt3 143(2) . . ? Ni1 C1 Pt3 83.5(9) . . ? O2 C2 Ni1 132(2) . . ? O2 C2 Pt2 147(2) . . ? Ni1 C2 Pt2 80.8(10) . . ? O3 C3 Pt4 138.6(17) . . ? O3 C3 Pt2 139.6(17) . . ? Pt4 C3 Pt2 81.4(8) . . ? O4 C4 Pt3 144.6(18) . . ? O4 C4 Pt4 135.1(18) . . ? Pt3 C4 Pt4 80.2(8) . . ? O5 C5 Ni1 175(3) . . ? C7 C6 C11 120.0 . . ? C7 C6 P4 118.0(2) . . ? C11 C6 P4 122.0(2) . . ? C8 C7 C6 120.0 . . ? C9 C8 C7 120.0 . . ? C8 C9 C10 120.0 . . ? C11 C10 C9 120.0 . . ? C10 C11 C6 120.0 . . ? C13 C12 C17 120.0 . . ? C13 C12 P4 118.0(2) . . ? C17 C12 P4 122.0(2) . . ? C14 C13 C12 120.0 . . ? C13 C14 C15 120.0 . . ? C16 C15 C14 120.0 . . ? C15 C16 C17 120.0 . . ? C16 C17 C12 120.0 . . ? C19 C18 C23 120.0 . . ? C19 C18 P4 123.9(2) . . ? C23 C18 P4 116.2(2) . . ? C18 C19 C20 120.0 . . ? C21 C20 C19 120.0 . . ? C20 C21 C22 120.0 . . ? C23 C22 C21 120.0 . . ? C22 C23 C18 120.0 . . ? C25 C24 C29 120.0 . . ? C25 C24 P3 116.4(2) . . ? C29 C24 P3 123.5(2) . . ? C24 C25 C26 120.0 . . ? C27 C26 C25 120.0 . . ? C26 C27 C28 120.0 . . ? C27 C28 C29 120.0 . . ? C28 C29 C24 120.0 . . ? C31 C30 C35 120.0 . . ? C31 C30 P3 121.2(2) . . ? C35 C30 P3 118.7(2) . . ? C30 C31 C32 120.0 . . ? C31 C32 C33 120.0 . . ? C34 C33 C32 120.0 . . ? C33 C34 C35 120.0 . . ? C34 C35 C30 120.0 . . ? C37 C36 C41 120.0 . . ? C37 C36 P3 122.4(2) . . ? C41 C36 P3 117.6(2) . . ? C36 C37 C38 120.0 . . ? C39 C38 C37 120.0 . . ? C38 C39 C40 120.0 . . ? C39 C40 C41 120.0 . . ? C36 C41 C40 120.0 . . ? C43 C42 C47 120.0 . . ? C43 C42 P5 116.7(2) . . ? C47 C42 P5 123.2(2) . . ? C44 C43 C42 120.0 . . ? C43 C44 C45 120.0 . . ? C46 C45 C44 120.0 . . ? C45 C46 C47 120.0 . . ? C46 C47 C42 120.0 . . ? C49 C48 C53 120.0 . . ? C49 C48 P5 119.7(2) . . ? C53 C48 P5 120.3(2) . . ? C48 C49 C50 120.0 . . ? C51 C50 C49 120.0 . . ? C52 C51 C50 120.0 . . ? C53 C52 C51 120.0 . . ? C52 C53 C48 120.0 . . ? C55 C54 C59 120.0 . . ? C55 C54 P5 116.5(2) . . ? C59 C54 P5 123.5(2) . . ? C54 C55 C56 120.0 . . ? C57 C56 C55 120.0 . . ? C56 C57 C58 120.0 . . ? C59 C58 C57 120.0 . . ? C58 C59 C54 120.0 . . ? C61 C60 C65 120.0 . . ? C61 C60 P2 116.3(2) . . ? C65 C60 P2 123.7(2) . . ? C62 C61 C60 120.0 . . ? C61 C62 C63 120.0 . . ? C64 C63 C62 120.0 . . ? C63 C64 C65 120.0 . . ? C60 C65 C64 120.0 . . ? C67 C66 C71 120.0 . . ? C67 C66 P2 123.1(2) . . ? C71 C66 P2 116.9(2) . . ? C68 C67 C66 120.0 . . ? C67 C68 C69 120.0 . . ? C68 C69 C70 120.0 . . ? C71 C70 C69 120.0 . . ? C70 C71 C66 120.0 . . ? C73 C72 C77 120.0 . . ? C73 C72 P2 117.5(2) . . ? C77 C72 P2 122.4(2) . . ? C74 C73 C72 120.0 . . ? C73 C74 C75 120.0 . . ? C74 C75 C76 120.0 . . ? C77 C76 C75 120.0 . . ? C76 C77 C72 120.0 . . ? C79 C78 C83 120.0 . . ? C79 C78 P1 123.7(2) . . ? C83 C78 P1 115.9(2) . . ? C78 C79 C80 120.0 . . ? C81 C80 C79 120.0 . . ? C80 C81 C82 120.0 . . ? C81 C82 C83 120.0 . . ? C82 C83 C78 120.0 . . ? C85 C84 C89 120.0 . . ? C85 C84 P1 121.4(2) . . ? C89 C84 P1 118.6(2) . . ? C86 C85 C84 120.0 . . ? C85 C86 C87 120.0 . . ? C88 C87 C86 120.0 . . ? C87 C88 C89 120.0 . . ? C88 C89 C84 120.0 . . ? C91 C90 C95 120.0 . . ? C91 C90 P1 118.8(2) . . ? C95 C90 P1 121.2(2) . . ? C92 C91 C90 120.0 . . ? C93 C92 C91 120.0 . . ? C92 C93 C94 120.0 . . ? C93 C94 C95 120.0 . . ? C94 C95 C90 120.0 . . ? O6 C96 C97 105.7(10) . . ? C96 C97 C98 98.6 . . ? C99 C98 C97 101.0 . . ? O6 C99 C98 108.0(9) . . ? C101 C100 O7 107.4(13) . . ? C100 C101 C102 106.7 . . ? C103 C102 C101 93.5 . . ? O7 C103 C102 115.5(15) . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 23.38 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 3.649 _refine_diff_density_min -2.304 _refine_diff_density_rms 0.403 # Attachment '2b.txt' data_dahl254 _database_code_depnum_ccdc_archive 'CCDC 281614' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; Pt2Pt(2-y)Ni(y)Au2(PPh3)4(CO)6.MeCN (Crystal 2B) y = 0.64 ; _chemical_formula_sum 'C82 H66 Au2 N2 Ni0.64 O6 P4 Pt3.36' _chemical_formula_weight 2386.26 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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' N N 0.0061 0.0033 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 29.9388(9) _cell_length_b 16.0007(4) _cell_length_c 19.5022(7) _cell_angle_alpha 90.00 _cell_angle_beta 125.4820(10) _cell_angle_gamma 90.00 _cell_volume 7607.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour red/orange _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.083 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4472 _exptl_absorpt_coefficient_mu 10.290 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.0754 _exptl_absorpt_correction_T_max 0.4932 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34156 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_sigmaI/netI 0.0305 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 28.28 _reflns_number_total 9356 _reflns_number_gt 8117 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. ; _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^)+(0.0419P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9356 _refine_ls_number_parameters 345 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0331 _refine_ls_R_factor_gt 0.0236 _refine_ls_wR_factor_ref 0.0802 _refine_ls_wR_factor_gt 0.0641 _refine_ls_goodness_of_fit_ref 1.227 _refine_ls_restrained_S_all 1.227 _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 0.050213(7) 0.891996(11) 0.755954(11) 0.01972(5) Uani 1 1 d . . . N1 N 0.2918(3) 0.7474(4) 0.7254(4) 0.0612(17) Uani 1 1 d . . . Ni2 Ni 0.030865(9) 0.778324(13) 0.841136(14) 0.01615(6) Uani 0.32 1 d P . 2 O1 O 0.12608(13) 0.6632(2) 0.94834(19) 0.0243(7) Uani 1 1 d . . . O2 O 0.00620(15) 0.6784(2) 0.5690(2) 0.0324(8) Uani 1 1 d . . . O3 O 0.08101(17) 0.8958(3) 0.9851(3) 0.0439(10) Uani 1 1 d . . . P1 P 0.11861(5) 0.58510(7) 0.77697(7) 0.0182(2) Uani 1 1 d . . . P2 P 0.09319(5) 1.00651(7) 0.74936(7) 0.0189(2) Uani 1 1 d . . . Pt1 Pt 0.058581(7) 0.684308(11) 0.757259(10) 0.01632(5) Uani 1 1 d . . . Pt2 Pt 0.030865(9) 0.778324(13) 0.841136(14) 0.01615(6) Uani 0.68 1 d P . 1 C1 C 0.09224(19) 0.6916(3) 0.8827(3) 0.0208(9) Uani 1 1 d . . . C2 C 0.01309(19) 0.6980(3) 0.6321(3) 0.0227(10) Uani 1 1 d . . . C3 C 0.0615(2) 0.8515(3) 0.9293(4) 0.0336(12) Uani 1 1 d . . . C4 C 0.10742(6) 0.48290(6) 0.80701(8) 0.0225(9) Uani 1 1 d G . . C5 C 0.13671(6) 0.41294(6) 0.81202(9) 0.0294(11) Uani 1 1 d G . . H5 H 0.1611 0.4169 0.7973 0.035 Uiso 1 1 calc R . . C6 C 0.12951(7) 0.33702(6) 0.83907(10) 0.0370(13) Uani 1 1 d G . . H6 H 0.1491 0.2902 0.8424 0.044 Uiso 1 1 calc R . . C7 C 0.09302(7) 0.33107(6) 0.86111(11) 0.0401(14) Uani 1 1 d G . . H7 H 0.0882 0.2803 0.8792 0.048 Uiso 1 1 calc R . . C8 C 0.06374(7) 0.40103(7) 0.85610(11) 0.0442(15) Uani 1 1 d G . . H8 H 0.0393 0.3971 0.8708 0.053 Uiso 1 1 calc R . . C9 C 0.07093(6) 0.47695(6) 0.82905(10) 0.0320(11) Uani 1 1 d G . . H9 H 0.0513 0.5238 0.8257 0.038 Uiso 1 1 calc R . . C10 C 0.12264(5) 0.55829(6) 0.68902(7) 0.0262(10) Uani 1 1 d G . . C11 C 0.07903(6) 0.51431(6) 0.62177(7) 0.0402(14) Uani 1 1 d G . . H11 H 0.0488 0.5006 0.6217 0.048 Uiso 1 1 calc R . . C12 C 0.08056(7) 0.49076(7) 0.55456(8) 0.0532(18) Uani 1 1 d G . . H12 H 0.0514 0.4613 0.5096 0.064 Uiso 1 1 calc R . . C13 C 0.12569(8) 0.51119(7) 0.55459(8) 0.058(2) Uani 1 1 d G . . H13 H 0.1267 0.4954 0.5096 0.069 Uiso 1 1 calc R . . C14 C 0.16930(7) 0.55517(7) 0.62184(8) 0.065(2) Uani 1 1 d G . . H14 H 0.1995 0.5688 0.6219 0.078 Uiso 1 1 calc R . . C15 C 0.16778(6) 0.57872(6) 0.68906(7) 0.0420(15) Uani 1 1 d G . . H15 H 0.1970 0.6081 0.7341 0.050 Uiso 1 1 calc R . . C16 C 0.18891(4) 0.61388(6) 0.86294(6) 0.0182(9) Uani 1 1 d G . . C17 C 0.22405(5) 0.56131(6) 0.93018(7) 0.0264(10) Uani 1 1 d G . . H17 H 0.2123 0.5083 0.9328 0.032 Uiso 1 1 calc R . . C18 C 0.27671(5) 0.58792(7) 0.99353(7) 0.0294(11) Uani 1 1 d G . . H18 H 0.3002 0.5527 1.0385 0.035 Uiso 1 1 calc R . . C19 C 0.29424(4) 0.66708(7) 0.98964(7) 0.0289(11) Uani 1 1 d G . . H19 H 0.3295 0.6849 1.0320 0.035 Uiso 1 1 calc R . . C20 C 0.25911(4) 0.71965(6) 0.92240(7) 0.0308(12) Uani 1 1 d G . . H20 H 0.2708 0.7726 0.9198 0.037 Uiso 1 1 calc R . . C21 C 0.20644(4) 0.69305(6) 0.85905(6) 0.0268(10) Uani 1 1 d G . . H21 H 0.1829 0.7282 0.8141 0.032 Uiso 1 1 calc R . . C22 C 0.13934(4) 0.97906(6) 0.72035(6) 0.0223(9) Uani 1 1 d G . . C23 C 0.16558(4) 0.90205(6) 0.74718(6) 0.0468(17) Uani 1 1 d G . . H23 H 0.1583 0.8659 0.7769 0.056 Uiso 1 1 calc R . . C24 C 0.20276(4) 0.87909(6) 0.72966(7) 0.056(2) Uani 1 1 d G . . H24 H 0.2203 0.8276 0.7476 0.067 Uiso 1 1 calc R . . C25 C 0.21369(5) 0.93314(7) 0.68530(9) 0.0324(12) Uani 1 1 d G . . H25 H 0.2386 0.9178 0.6736 0.039 Uiso 1 1 calc R . . C26 C 0.18745(6) 1.01015(7) 0.65847(8) 0.0308(11) Uani 1 1 d G . . H26 H 0.1948 1.0463 0.6288 0.037 Uiso 1 1 calc R . . C27 C 0.15028(5) 1.03311(6) 0.67600(7) 0.0257(10) Uani 1 1 d G . . H27 H 0.1327 1.0846 0.6580 0.031 Uiso 1 1 calc R . . C28 C 0.13613(5) 1.06674(6) 0.84699(7) 0.0206(9) Uani 1 1 d G . . C29 C 0.18715(5) 1.09782(6) 0.87342(8) 0.0261(10) Uani 1 1 d G . . H29 H 0.1999 1.0901 0.8403 0.031 Uiso 1 1 calc R . . C30 C 0.21915(6) 1.14047(6) 0.94943(8) 0.0301(11) Uani 1 1 d G . . H30 H 0.2533 1.1613 0.9671 0.036 Uiso 1 1 calc R . . C31 C 0.20013(7) 1.15204(7) 0.99900(8) 0.0320(12) Uani 1 1 d G . . H31 H 0.2215 1.1806 1.0499 0.038 Uiso 1 1 calc R . . C32 C 0.14911(7) 1.12096(7) 0.97256(9) 0.0297(11) Uani 1 1 d G . . H32 H 0.1364 1.1287 1.0057 0.036 Uiso 1 1 calc R . . C33 C 0.11711(6) 1.07831(6) 0.89656(8) 0.0269(10) Uani 1 1 d G . . H33 H 0.0830 1.0575 0.8789 0.032 Uiso 1 1 calc R . . C34 C 0.04669(5) 1.08423(6) 0.67077(8) 0.0225(10) Uani 1 1 d G . . C35 C 0.00739(5) 1.05635(7) 0.58946(8) 0.0292(11) Uani 1 1 d G . . H35 H 0.0047 0.9997 0.5769 0.035 Uiso 1 1 calc R . . C36 C -0.02784(5) 1.11313(8) 0.52692(9) 0.0362(13) Uani 1 1 d G . . H36 H -0.0541 1.0945 0.4725 0.043 Uiso 1 1 calc R . . C37 C -0.02378(6) 1.19778(8) 0.54569(10) 0.0406(14) Uani 1 1 d G . . H37 H -0.0474 1.2358 0.5038 0.049 Uiso 1 1 calc R . . C38 C 0.01552(6) 1.22567(7) 0.62701(10) 0.0443(15) Uani 1 1 d G . . H38 H 0.0182 1.2823 0.6396 0.053 Uiso 1 1 calc R . . C39 C 0.05075(6) 1.16889(6) 0.68954(9) 0.0340(12) Uani 1 1 d G . . H39 H 0.0770 1.1875 0.7439 0.041 Uiso 1 1 calc R . . C40 C 0.32472(5) 0.76139(8) 0.79411(11) 0.0396(14) Uani 1 1 d G . . C41 C 0.36625(4) 0.78148(9) 0.88042(12) 0.074(3) Uani 1 1 d G . . H41A H 0.4014 0.7826 0.8896 0.110 Uiso 1 1 calc R . . H41B H 0.3664 0.7400 0.9162 0.110 Uiso 1 1 calc R . . H41C H 0.3587 0.8353 0.8933 0.110 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 0.01809(9) 0.01805(10) 0.02414(10) -0.00047(6) 0.01289(8) -0.00255(6) N1 0.062(4) 0.061(4) 0.053(4) -0.008(3) 0.029(3) 0.025(3) Ni2 0.01431(11) 0.01196(11) 0.02008(12) -0.00008(8) 0.00878(10) -0.00046(8) O1 0.0242(18) 0.0266(18) 0.0180(16) 0.0011(14) 0.0098(15) 0.0019(15) O2 0.034(2) 0.038(2) 0.0220(18) 0.0050(15) 0.0145(17) 0.0063(17) O3 0.040(2) 0.037(2) 0.046(2) -0.011(2) 0.020(2) -0.0027(19) P1 0.0149(5) 0.0168(6) 0.0183(5) -0.0017(4) 0.0069(5) 0.0012(4) P2 0.0192(6) 0.0169(6) 0.0213(6) 0.0016(4) 0.0122(5) -0.0006(5) Pt1 0.01315(9) 0.01594(9) 0.01684(9) 0.00024(6) 0.00696(7) 0.00059(6) Pt2 0.01431(11) 0.01196(11) 0.02008(12) -0.00008(8) 0.00878(10) -0.00046(8) C1 0.020(2) 0.018(2) 0.027(2) -0.0063(19) 0.015(2) -0.0049(18) C2 0.017(2) 0.021(2) 0.023(2) 0.0043(19) 0.007(2) 0.0013(18) C3 0.028(3) 0.023(3) 0.051(3) 0.007(2) 0.024(3) 0.004(2) C4 0.016(2) 0.018(2) 0.023(2) -0.0007(18) 0.0058(19) -0.0009(18) C5 0.020(2) 0.018(2) 0.039(3) -0.004(2) 0.011(2) -0.0012(19) C6 0.030(3) 0.018(2) 0.043(3) -0.006(2) 0.010(3) 0.001(2) C7 0.051(4) 0.018(3) 0.041(3) 0.002(2) 0.020(3) -0.003(3) C8 0.054(4) 0.027(3) 0.062(4) 0.000(3) 0.040(4) -0.010(3) C9 0.040(3) 0.020(3) 0.038(3) -0.001(2) 0.024(3) -0.002(2) C10 0.023(2) 0.029(3) 0.017(2) 0.0003(19) 0.006(2) 0.008(2) C11 0.032(3) 0.050(4) 0.030(3) -0.012(3) 0.013(3) -0.004(3) C12 0.052(4) 0.060(4) 0.028(3) -0.018(3) 0.012(3) 0.006(3) C13 0.069(5) 0.069(5) 0.030(3) -0.002(3) 0.026(3) 0.027(4) C14 0.056(4) 0.108(7) 0.045(4) -0.006(4) 0.038(4) 0.011(4) C15 0.030(3) 0.070(4) 0.029(3) -0.006(3) 0.019(2) 0.002(3) C16 0.015(2) 0.018(2) 0.020(2) -0.0005(17) 0.0093(18) 0.0023(17) C17 0.025(3) 0.018(2) 0.027(2) 0.0022(19) 0.010(2) 0.001(2) C18 0.023(3) 0.025(3) 0.028(3) 0.001(2) 0.009(2) 0.001(2) C19 0.015(2) 0.033(3) 0.030(3) -0.004(2) 0.008(2) -0.001(2) C20 0.024(3) 0.020(3) 0.044(3) 0.000(2) 0.018(3) -0.006(2) C21 0.022(2) 0.022(2) 0.030(3) 0.007(2) 0.011(2) 0.001(2) C22 0.021(2) 0.021(2) 0.026(2) 0.0034(19) 0.014(2) 0.0021(19) C23 0.057(4) 0.034(3) 0.081(5) 0.028(3) 0.059(4) 0.023(3) C24 0.067(5) 0.046(4) 0.096(5) 0.035(4) 0.070(5) 0.032(3) C25 0.027(3) 0.042(3) 0.037(3) 0.006(2) 0.023(2) 0.008(2) C26 0.030(3) 0.037(3) 0.033(3) 0.003(2) 0.022(2) -0.002(2) C27 0.029(3) 0.024(3) 0.029(3) 0.004(2) 0.019(2) 0.001(2) C28 0.021(2) 0.017(2) 0.021(2) 0.0030(18) 0.0106(19) 0.0009(18) C29 0.028(3) 0.024(3) 0.026(2) 0.001(2) 0.016(2) -0.004(2) C30 0.033(3) 0.023(3) 0.033(3) 0.002(2) 0.018(2) -0.008(2) C31 0.035(3) 0.020(3) 0.026(3) -0.003(2) 0.009(2) -0.001(2) C32 0.033(3) 0.029(3) 0.027(3) 0.002(2) 0.017(2) 0.005(2) C33 0.025(3) 0.028(3) 0.028(3) 0.002(2) 0.016(2) 0.003(2) C34 0.018(2) 0.025(3) 0.027(2) 0.0021(19) 0.014(2) 0.0009(19) C35 0.027(3) 0.033(3) 0.022(2) -0.001(2) 0.011(2) 0.000(2) C36 0.029(3) 0.054(4) 0.024(3) 0.009(2) 0.014(2) 0.006(3) C37 0.029(3) 0.048(4) 0.045(4) 0.023(3) 0.022(3) 0.014(3) C38 0.037(3) 0.026(3) 0.055(4) 0.009(3) 0.018(3) 0.011(2) C39 0.029(3) 0.023(3) 0.039(3) -0.002(2) 0.014(3) 0.004(2) C40 0.057(4) 0.027(3) 0.047(4) 0.002(3) 0.037(3) 0.012(3) C41 0.086(7) 0.080(6) 0.049(5) -0.007(4) 0.035(5) 0.008(5) _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 P2 2.2850(12) . ? Au1 Pt2 2.7294(3) 2_556 ? Au1 Ni2 2.7294(3) 2_556 ? Au1 Ni2 2.7424(3) . ? Au1 Au1 2.8780(3) 2_556 ? N1 C40 1.134(6) . ? Ni2 C3 1.827(6) . ? Ni2 C1 2.057(5) . ? Ni2 C2 2.110(5) 2_556 ? Ni2 Pt1 2.6740(3) 2_556 ? Ni2 Pt1 2.6838(3) . ? Ni2 Au1 2.7293(3) 2_556 ? Ni2 Ni2 2.9025(4) 2_556 ? O1 C1 1.169(6) . ? O2 C2 1.166(6) . ? O3 C3 1.136(7) . ? P1 C4 1.8323(15) . ? P1 C16 1.8322(16) . ? P1 C10 1.8386(16) . ? P1 Pt1 2.2573(11) . ? P2 C22 1.8248(15) . ? P2 C34 1.8321(15) . ? P2 C28 1.8345(16) . ? Pt1 C2 2.000(5) . ? Pt1 C1 2.038(5) . ? Pt1 Pt2 2.6740(3) 2_556 ? Pt1 Ni2 2.6740(3) 2_556 ? C2 Pt2 2.110(5) 2_556 ? C2 Ni2 2.110(5) 2_556 ? C4 C5 1.3900 . ? C4 C9 1.3900 . ? C5 C6 1.3900 . ? C6 C7 1.3900 . ? C7 C8 1.3900 . ? C8 C9 1.3900 . ? C10 C11 1.3900 . ? C10 C15 1.3900 . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C13 C14 1.3900 . ? C14 C15 1.3900 . ? C16 C17 1.3900 . ? C16 C21 1.3900 . ? C17 C18 1.3900 . ? C18 C19 1.3900 . ? C19 C20 1.3900 . ? C20 C21 1.3900 . ? C22 C23 1.3900 . ? C22 C27 1.3900 . ? C23 C24 1.3900 . ? C24 C25 1.3900 . ? C25 C26 1.3900 . ? C26 C27 1.3900 . ? C28 C29 1.3900 . ? C28 C33 1.3900 . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C31 C32 1.3900 . ? C32 C33 1.3900 . ? C34 C35 1.3900 . ? C34 C39 1.3900 . ? C35 C36 1.3900 . ? C36 C37 1.3900 . ? C37 C38 1.3900 . ? C38 C39 1.3900 . ? C40 C41 1.4328 . ? 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 P2 Au1 Pt2 142.98(3) . 2_556 ? P2 Au1 Ni2 142.98(3) . 2_556 ? Pt2 Au1 Ni2 0.000(12) 2_556 2_556 ? P2 Au1 Ni2 152.84(3) . . ? Pt2 Au1 Ni2 64.071(9) 2_556 . ? Ni2 Au1 Ni2 64.071(9) 2_556 . ? P2 Au1 Au1 126.26(3) . 2_556 ? Pt2 Au1 Au1 58.484(7) 2_556 2_556 ? Ni2 Au1 Au1 58.484(7) 2_556 2_556 ? Ni2 Au1 Au1 58.046(6) . 2_556 ? C3 Ni2 C1 102.5(2) . . ? C3 Ni2 C2 101.6(2) . 2_556 ? C1 Ni2 C2 91.94(18) . 2_556 ? C3 Ni2 Pt1 141.44(16) . 2_556 ? C1 Ni2 Pt1 101.33(13) . 2_556 ? C2 Ni2 Pt1 47.64(13) 2_556 2_556 ? C3 Ni2 Pt1 140.30(16) . . ? C1 Ni2 Pt1 48.74(13) . . ? C2 Ni2 Pt1 105.47(13) 2_556 . ? Pt1 Ni2 Pt1 77.430(9) 2_556 . ? C3 Ni2 Au1 89.09(16) . 2_556 ? C1 Ni2 Au1 162.63(13) . 2_556 ? C2 Ni2 Au1 98.42(13) 2_556 2_556 ? Pt1 Ni2 Au1 76.123(8) 2_556 2_556 ? Pt1 Ni2 Au1 114.567(9) . 2_556 ? C3 Ni2 Au1 88.76(16) . . ? C1 Ni2 Au1 103.41(13) . . ? C2 Ni2 Au1 159.24(13) 2_556 . ? Pt1 Ni2 Au1 114.458(9) 2_556 . ? Pt1 Ni2 Au1 75.747(8) . . ? Au1 Ni2 Au1 63.467(9) 2_556 . ? C3 Ni2 Ni2 140.14(16) . 2_556 ? C1 Ni2 Ni2 105.71(13) . 2_556 ? C2 Ni2 Ni2 104.92(13) 2_556 2_556 ? Pt1 Ni2 Ni2 57.357(7) 2_556 2_556 ? Pt1 Ni2 Ni2 57.036(7) . 2_556 ? Au1 Ni2 Ni2 58.180(7) 2_556 2_556 ? Au1 Ni2 Ni2 57.748(7) . 2_556 ? C4 P1 C16 104.94(8) . . ? C4 P1 C10 102.31(7) . . ? C16 P1 C10 104.46(8) . . ? C4 P1 Pt1 114.01(7) . . ? C16 P1 Pt1 110.93(6) . . ? C10 P1 Pt1 118.82(7) . . ? C22 P2 C34 104.39(7) . . ? C22 P2 C28 104.33(8) . . ? C34 P2 C28 104.25(7) . . ? C22 P2 Au1 112.14(6) . . ? C34 P2 Au1 114.34(7) . . ? C28 P2 Au1 116.18(6) . . ? C2 Pt1 C1 166.11(19) . . ? C2 Pt1 P1 101.28(14) . . ? C1 Pt1 P1 92.61(14) . . ? C2 Pt1 Pt2 51.24(14) . 2_556 ? C1 Pt1 Pt2 114.89(13) . 2_556 ? P1 Pt1 Pt2 152.19(3) . 2_556 ? C2 Pt1 Ni2 51.24(14) . 2_556 ? C1 Pt1 Ni2 114.89(13) . 2_556 ? P1 Pt1 Ni2 152.19(3) . 2_556 ? Pt2 Pt1 Ni2 0.000(9) 2_556 2_556 ? C2 Pt1 Ni2 116.75(14) . . ? C1 Pt1 Ni2 49.36(13) . . ? P1 Pt1 Ni2 141.97(3) . . ? Pt2 Pt1 Ni2 65.602(9) 2_556 . ? Ni2 Pt1 Ni2 65.602(9) 2_556 . ? O1 C1 Pt1 143.4(4) . . ? O1 C1 Ni2 134.6(4) . . ? Pt1 C1 Ni2 81.90(18) . . ? O2 C2 Pt1 146.8(4) . . ? O2 C2 Pt2 132.1(4) . 2_556 ? Pt1 C2 Pt2 81.12(18) . 2_556 ? O2 C2 Ni2 132.1(4) . 2_556 ? Pt1 C2 Ni2 81.12(18) . 2_556 ? Pt2 C2 Ni2 0.000(9) 2_556 2_556 ? O3 C3 Ni2 178.8(6) . . ? C5 C4 C9 120.0 . . ? C5 C4 P1 121.09(5) . . ? C9 C4 P1 118.84(5) . . ? C6 C5 C4 120.0 . . ? C7 C6 C5 120.0 . . ? C6 C7 C8 120.0 . . ? C9 C8 C7 120.0 . . ? C8 C9 C4 120.0 . . ? C11 C10 C15 120.0 . . ? C11 C10 P1 117.6 . . ? C15 C10 P1 122.3 . . ? C10 C11 C12 120.0 . . ? C11 C12 C13 120.0 . . ? C14 C13 C12 120.0 . . ? C13 C14 C15 120.0 . . ? C14 C15 C10 120.0 . . ? C17 C16 C21 120.0 . . ? C17 C16 P1 123.3 . . ? C21 C16 P1 116.7 . . ? C16 C17 C18 120.0 . . ? C19 C18 C17 120.0 . . ? C18 C19 C20 120.0 . . ? C21 C20 C19 120.0 . . ? C20 C21 C16 120.0 . . ? C23 C22 C27 120.0 . . ? C23 C22 P2 117.4 . . ? C27 C22 P2 122.5 . . ? C22 C23 C24 120.0 . . ? C23 C24 C25 120.0 . . ? C26 C25 C24 120.0 . . ? C25 C26 C27 120.0 . . ? C26 C27 C22 120.0 . . ? C29 C28 C33 120.0 . . ? C29 C28 P2 122.0 . . ? C33 C28 P2 117.9 . . ? C30 C29 C28 120.0 . . ? C31 C30 C29 120.0 . . ? C30 C31 C32 120.0 . . ? C33 C32 C31 120.0 . . ? C32 C33 C28 120.0 . . ? C35 C34 C39 120.0 . . ? C35 C34 P2 117.7 . . ? C39 C34 P2 122.2 . . ? C34 C35 C36 120.0 . . ? C37 C36 C35 120.0 . . ? C36 C37 C38 120.0 . . ? C39 C38 C37 120.0 . . ? C38 C39 C34 120.0 . . ? N1 C40 C41 178.4(4) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.648 _refine_diff_density_min -2.058 _refine_diff_density_rms 0.627 # Attachment '2c.txt' data_dahl246 _database_code_depnum_ccdc_archive 'CCDC 281615' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; Pt2Pt(2-y)Ni(y)Au2(PPh3)4(CO)6.2THF (Crystal 2C) y = 1.88 ; _chemical_formula_sum 'C86 H76 Au2 Ni1.88 O8 P4 Pt2.12' _chemical_formula_weight 2279.25 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.9760(7) _cell_length_b 38.978(2) _cell_length_c 15.5989(9) _cell_angle_alpha 90.00 _cell_angle_beta 97.0540(10) _cell_angle_gamma 90.00 _cell_volume 7829.9(8) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour red/orange _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.934 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4368 _exptl_absorpt_coefficient_mu 8.087 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.1538 _exptl_absorpt_correction_T_max 0.6879 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 73102 _diffrn_reflns_av_R_equivalents 0.1053 _diffrn_reflns_av_sigmaI/netI 0.1177 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -51 _diffrn_reflns_limit_k_max 51 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.04 _diffrn_reflns_theta_max 28.32 _reflns_number_total 19165 _reflns_number_gt 11683 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. ; _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^)+(0.0710P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19165 _refine_ls_number_parameters 894 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1223 _refine_ls_R_factor_gt 0.0611 _refine_ls_wR_factor_ref 0.1505 _refine_ls_wR_factor_gt 0.1214 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.000 _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 0.79941(3) 0.110643(11) 0.90840(3) 0.02470(11) Uani 1 1 d . . . Au2 Au 0.72620(3) 0.115754(11) 0.72720(3) 0.02624(11) Uani 1 1 d . A . Ni1 Ni 0.82528(10) 0.16631(3) 0.81510(8) 0.0267(3) Uani 0.94 1 d P A 1 Ni2 Ni 0.92306(9) 0.10350(3) 0.78669(8) 0.0232(3) Uani 0.94 1 d P A 1 O1 O 1.0054(9) 0.0858(3) 0.6259(7) 0.064(3) Uani 1 1 d . . . O2 O 0.8253(9) 0.2256(2) 0.6976(6) 0.060(3) Uani 1 1 d . . . O3 O 1.1346(7) 0.0887(2) 0.8599(6) 0.044(2) Uani 1 1 d . A . O4 O 0.9046(7) 0.2168(2) 0.9446(6) 0.047(2) Uani 1 1 d . A . O5 O 0.6174(9) 0.1927(3) 0.8298(7) 0.064(3) Uani 1 1 d . A . O6 O 0.8794(9) 0.0315(3) 0.7994(9) 0.087(4) Uani 1 1 d . A . O7 O 0.2758(11) 0.0447(3) 0.4827(9) 0.093(4) Uiso 1 1 d . . . O8 O 0.3608(8) 0.1569(3) 0.2665(6) 0.058(3) Uani 1 1 d . . . P1 P 1.1218(2) 0.15461(7) 1.01338(18) 0.0231(6) Uani 1 1 d . . . P2 P 0.9375(2) 0.17572(7) 0.54957(18) 0.0244(6) Uani 1 1 d . A . P3 P 0.7115(2) 0.08940(7) 1.01486(18) 0.0233(6) Uani 1 1 d . A . P4 P 0.5821(2) 0.09344(7) 0.64823(19) 0.0251(6) Uani 1 1 d . . . Pt1 Pt 0.82528(10) 0.16631(3) 0.81510(8) 0.0267(3) Uani 0.06 1 d P A 2 Pt2 Pt 0.92306(9) 0.10350(3) 0.78669(8) 0.0232(3) Uani 0.06 1 d P A 2 Pt3 Pt 0.99708(3) 0.148071(10) 0.89909(3) 0.02154(10) Uani 1 1 d . A . Pt4 Pt 0.90950(3) 0.152893(11) 0.67838(3) 0.02334(11) Uani 1 1 d . . . C1 C 0.9664(11) 0.1055(4) 0.6680(8) 0.045(3) Uani 1 1 d . A . C2 C 0.8454(11) 0.1964(3) 0.7163(8) 0.040(3) Uani 1 1 d . A . C3 C 1.0601(10) 0.1048(3) 0.8555(7) 0.032(3) Uani 1 1 d . . . C4 C 0.9112(10) 0.1902(3) 0.9089(8) 0.038(3) Uani 1 1 d . . . C5 C 0.7008(12) 0.1822(4) 0.8246(11) 0.059(4) Uani 1 1 d . . . C6 C 0.8931(11) 0.0607(4) 0.7931(10) 0.054(4) Uani 1 1 d . . . C7 C 1.2477(9) 0.1707(3) 0.9922(7) 0.027(3) Uani 1 1 d . A . C8 C 1.2774(9) 0.1674(3) 0.9111(8) 0.031(3) Uani 1 1 d . . . H8 H 1.2310 0.1582 0.8669 0.037 Uiso 1 1 calc R A . C9 C 1.3761(10) 0.1776(3) 0.8936(9) 0.040(3) Uani 1 1 d . A . H9 H 1.3959 0.1751 0.8386 0.047 Uiso 1 1 calc R . . C10 C 1.4427(11) 0.1914(3) 0.9599(10) 0.047(4) Uani 1 1 d . . . H10 H 1.5084 0.1982 0.9489 0.056 Uiso 1 1 calc R A . C11 C 1.4168(10) 0.1953(3) 1.0403(9) 0.043(3) Uani 1 1 d . A . H11 H 1.4633 0.2048 1.0840 0.052 Uiso 1 1 calc R . . C12 C 1.3179(10) 0.1845(3) 1.0561(8) 0.034(3) Uani 1 1 d . . . H12 H 1.2991 0.1868 1.1115 0.041 Uiso 1 1 calc R A . C13 C 1.0908(8) 0.1832(3) 1.1006(7) 0.025(2) Uani 1 1 d . A . C14 C 1.0943(10) 0.2179(3) 1.0874(8) 0.038(3) Uani 1 1 d . . . H14 H 1.1131 0.2262 1.0356 0.046 Uiso 1 1 calc R A . C15 C 1.0701(11) 0.2413(3) 1.1510(9) 0.046(4) Uani 1 1 d . A . H15 H 1.0750 0.2648 1.1419 0.055 Uiso 1 1 calc R . . C16 C 1.0391(11) 0.2291(3) 1.2265(8) 0.042(3) Uani 1 1 d . . . H16 H 1.0240 0.2441 1.2696 0.051 Uiso 1 1 calc R A . C17 C 1.0311(12) 0.1942(4) 1.2368(9) 0.054(4) Uani 1 1 d . A . H17 H 1.0075 0.1857 1.2865 0.064 Uiso 1 1 calc R . . C18 C 1.0579(10) 0.1711(3) 1.1739(8) 0.035(3) Uani 1 1 d . . . H18 H 1.0530 0.1475 1.1826 0.042 Uiso 1 1 calc R A . C19 C 1.1506(9) 0.1139(3) 1.0707(7) 0.027(3) Uani 1 1 d . A . C20 C 1.2475(9) 0.1058(3) 1.1121(8) 0.034(3) Uani 1 1 d . . . H20 H 1.3017 0.1213 1.1113 0.041 Uiso 1 1 calc R A . C21 C 1.2656(9) 0.0749(3) 1.1548(8) 0.035(3) Uani 1 1 d . A . H21 H 1.3318 0.0694 1.1811 0.042 Uiso 1 1 calc R . . C22 C 1.1829(9) 0.0519(3) 1.1583(7) 0.031(3) Uani 1 1 d . . . H22 H 1.1938 0.0313 1.1881 0.038 Uiso 1 1 calc R A . C23 C 1.0850(9) 0.0600(3) 1.1173(7) 0.030(3) Uani 1 1 d . A . H23 H 1.0301 0.0448 1.1202 0.036 Uiso 1 1 calc R . . C24 C 1.0692(9) 0.0898(3) 1.0732(7) 0.031(3) Uani 1 1 d . . . H24 H 1.0038 0.0946 1.0441 0.037 Uiso 1 1 calc R A . C25 C 1.0398(9) 0.2081(3) 0.5566(7) 0.026(2) Uani 1 1 d . . . C26 C 1.0882(9) 0.2183(3) 0.4870(7) 0.030(3) Uani 1 1 d . A . H26 H 1.0686 0.2083 0.4333 0.036 Uiso 1 1 calc R . . C27 C 1.1660(9) 0.2433(3) 0.4950(8) 0.035(3) Uani 1 1 d . . . H27 H 1.1952 0.2506 0.4466 0.042 Uiso 1 1 calc R A . C28 C 1.1989(10) 0.2568(3) 0.5737(9) 0.040(3) Uani 1 1 d . A . H28 H 1.2518 0.2731 0.5796 0.048 Uiso 1 1 calc R . . C29 C 1.1535(10) 0.2464(3) 0.6449(8) 0.039(3) Uani 1 1 d . . . H29 H 1.1763 0.2559 0.6986 0.047 Uiso 1 1 calc R A . C30 C 1.0753(9) 0.2223(3) 0.6383(7) 0.028(3) Uani 1 1 d . A . H30 H 1.0461 0.2155 0.6871 0.034 Uiso 1 1 calc R . . C31 C 0.8209(9) 0.1969(3) 0.4960(6) 0.026(3) Uani 1 1 d . . . C32 C 0.8230(9) 0.2252(3) 0.4446(7) 0.031(3) Uani 1 1 d . A . H32 H 0.8865 0.2349 0.4365 0.037 Uiso 1 1 calc R . . C33 C 0.7328(11) 0.2397(3) 0.4048(8) 0.039(3) Uani 1 1 d . . . H33 H 0.7359 0.2591 0.3705 0.046 Uiso 1 1 calc R A . C34 C 0.6376(10) 0.2255(3) 0.4155(8) 0.039(3) Uani 1 1 d . A . H34 H 0.5764 0.2354 0.3894 0.046 Uiso 1 1 calc R . . C35 C 0.6349(10) 0.1966(3) 0.4649(8) 0.040(3) Uani 1 1 d . . . H35 H 0.5713 0.1867 0.4719 0.048 Uiso 1 1 calc R A . C36 C 0.7261(9) 0.1820(3) 0.5049(8) 0.033(3) Uani 1 1 d . A . H36 H 0.7233 0.1622 0.5377 0.040 Uiso 1 1 calc R . . C37 C 0.9743(9) 0.1456(3) 0.4662(8) 0.031(3) Uani 1 1 d . . . C38 C 1.0701(11) 0.1300(4) 0.4810(8) 0.046(4) Uani 1 1 d . A . H38 H 1.1144 0.1355 0.5306 0.056 Uiso 1 1 calc R . . C39 C 1.1012(12) 0.1067(4) 0.4247(9) 0.052(4) Uani 1 1 d . . . H39 H 1.1654 0.0960 0.4361 0.062 Uiso 1 1 calc R A . C40 C 1.0351(11) 0.0991(3) 0.3489(8) 0.042(3) Uani 1 1 d . A . H40 H 1.0558 0.0835 0.3094 0.051 Uiso 1 1 calc R . . C41 C 0.9412(11) 0.1145(3) 0.3335(8) 0.037(3) Uani 1 1 d . . . H41 H 0.8976 0.1091 0.2835 0.045 Uiso 1 1 calc R A . C42 C 0.9084(9) 0.1386(3) 0.3917(7) 0.025(2) Uani 1 1 d . A . H42 H 0.8443 0.1494 0.3804 0.030 Uiso 1 1 calc R . . C43 C 0.6930(10) 0.1210(3) 1.0963(7) 0.033(3) Uani 1 1 d . . . C44 C 0.7746(11) 0.1416(3) 1.1263(8) 0.040(3) Uani 1 1 d . A . H44 H 0.8368 0.1397 1.1028 0.048 Uiso 1 1 calc R . . C45 C 0.7663(13) 0.1659(3) 1.1924(9) 0.053(4) Uani 1 1 d . . . H45 H 0.8224 0.1797 1.2127 0.064 Uiso 1 1 calc R A . C46 C 0.6721(12) 0.1685(3) 1.2265(8) 0.046(4) Uani 1 1 d . A . H46 H 0.6650 0.1841 1.2705 0.055 Uiso 1 1 calc R . . C47 C 0.5887(13) 0.1477(3) 1.1944(9) 0.051(4) Uani 1 1 d . . . H47 H 0.5260 0.1494 1.2172 0.061 Uiso 1 1 calc R A . C48 C 0.5988(11) 0.1245(3) 1.1289(7) 0.037(3) Uani 1 1 d . A . H48 H 0.5423 0.1112 1.1066 0.045 Uiso 1 1 calc R . . C49 C 0.7697(8) 0.0527(3) 1.0758(7) 0.023(2) Uani 1 1 d . . . C50 C 0.7782(10) 0.0514(3) 1.1646(8) 0.040(3) Uani 1 1 d . A . H50 H 0.7550 0.0699 1.1948 0.048 Uiso 1 1 calc R . . C51 C 0.8216(11) 0.0226(3) 1.2103(8) 0.043(3) Uani 1 1 d . . . H51 H 0.8265 0.0218 1.2702 0.051 Uiso 1 1 calc R A . C52 C 0.8563(9) -0.0041(3) 1.1651(8) 0.033(3) Uani 1 1 d . A . H52 H 0.8835 -0.0235 1.1943 0.040 Uiso 1 1 calc R . . C53 C 0.8511(10) -0.0024(3) 1.0756(8) 0.039(3) Uani 1 1 d . . . H53 H 0.8772 -0.0204 1.0457 0.047 Uiso 1 1 calc R A . C54 C 0.8077(9) 0.0256(3) 1.0308(8) 0.033(3) Uani 1 1 d . A . H54 H 0.8039 0.0264 0.9710 0.040 Uiso 1 1 calc R . . C55 C 0.5793(9) 0.0760(3) 0.9773(7) 0.027(3) Uani 1 1 d . . . C56 C 0.5218(9) 0.0957(3) 0.9141(8) 0.032(3) Uani 1 1 d . A . H56 H 0.5532 0.1138 0.8883 0.038 Uiso 1 1 calc R . . C57 C 0.4180(9) 0.0883(3) 0.8895(8) 0.034(3) Uani 1 1 d . . . H57 H 0.3793 0.1020 0.8486 0.041 Uiso 1 1 calc R A . C58 C 0.3722(9) 0.0613(3) 0.9246(8) 0.036(3) Uani 1 1 d . A . H58 H 0.3030 0.0561 0.9065 0.043 Uiso 1 1 calc R . . C59 C 0.4277(9) 0.0417(3) 0.9863(8) 0.036(3) Uani 1 1 d . . . H59 H 0.3954 0.0234 1.0107 0.044 Uiso 1 1 calc R A . C60 C 0.5505(8) 0.0494(3) 0.6766(8) 0.029(3) Uani 1 1 d . A . C61 C 0.4914(9) 0.0277(3) 0.6200(8) 0.032(3) Uani 1 1 d . . . H61 H 0.4675 0.0352 0.5645 0.039 Uiso 1 1 calc R A . C62 C 0.4680(11) -0.0048(3) 0.6453(9) 0.050(4) Uani 1 1 d . A . H62 H 0.4287 -0.0194 0.6070 0.060 Uiso 1 1 calc R . . C63 C 0.5023(12) -0.0158(3) 0.7267(9) 0.050(4) Uani 1 1 d . . . H63 H 0.4853 -0.0377 0.7437 0.059 Uiso 1 1 calc R A . C64 C 0.5621(11) 0.0052(3) 0.7845(9) 0.046(3) Uani 1 1 d . A . H64 H 0.5846 -0.0022 0.8404 0.055 Uiso 1 1 calc R . . C65 C 0.5878(10) 0.0377(3) 0.7569(7) 0.034(3) Uani 1 1 d . . . H65 H 0.6312 0.0516 0.7938 0.040 Uiso 1 1 calc R A . C66 C 0.5999(9) 0.0914(3) 0.5344(7) 0.028(3) Uani 1 1 d . A . C67 C 0.5234(10) 0.0996(3) 0.4680(8) 0.036(3) Uani 1 1 d . . . H67 H 0.4573 0.1052 0.4806 0.043 Uiso 1 1 calc R A . C68 C 0.5446(12) 0.0996(3) 0.3810(8) 0.045(3) Uani 1 1 d . A . H68 H 0.4937 0.1055 0.3362 0.054 Uiso 1 1 calc R . . C69 C 0.6436(12) 0.0904(3) 0.3648(9) 0.048(4) Uani 1 1 d . . . H69 H 0.6592 0.0902 0.3081 0.058 Uiso 1 1 calc R A . C70 C 0.7177(10) 0.0816(3) 0.4294(8) 0.037(3) Uani 1 1 d . A . H70 H 0.7829 0.0749 0.4166 0.045 Uiso 1 1 calc R . . C71 C 0.6981(9) 0.0824(3) 0.5129(8) 0.035(3) Uani 1 1 d . . . H71 H 0.7509 0.0770 0.5567 0.042 Uiso 1 1 calc R A . C72 C 0.4639(9) 0.1175(3) 0.6510(7) 0.031(3) Uani 1 1 d . A . C73 C 0.3686(9) 0.1029(3) 0.6622(8) 0.037(3) Uani 1 1 d . . . H73 H 0.3627 0.0792 0.6668 0.044 Uiso 1 1 calc R A . C74 C 0.2818(10) 0.1238(4) 0.6666(9) 0.053(4) Uani 1 1 d . A . H74 H 0.2188 0.1139 0.6755 0.064 Uiso 1 1 calc R . . C75 C 0.2884(11) 0.1580(4) 0.6580(9) 0.048(4) Uani 1 1 d . . . H75 H 0.2298 0.1715 0.6610 0.058 Uiso 1 1 calc R A . C76 C 0.3816(12) 0.1733(3) 0.6448(10) 0.056(4) Uani 1 1 d . A . H76 H 0.3849 0.1969 0.6368 0.067 Uiso 1 1 calc R . . C77 C 0.4685(11) 0.1537(3) 0.6435(8) 0.044(3) Uani 1 1 d . . . H77 H 0.5316 0.1642 0.6375 0.053 Uiso 1 1 calc R A . C78 C 0.5306(8) 0.0484(3) 1.0132(8) 0.033(3) Uani 1 1 d . A . H78 H 0.5676 0.0347 1.0550 0.039 Uiso 1 1 calc R . . C79 C 0.256(2) 0.0139(7) 0.4227(17) 0.134(9) Uiso 1 1 d . . . H79A H 0.2733 0.0195 0.3655 0.161 Uiso 1 1 calc R . . H79B H 0.2994 -0.0053 0.4448 0.161 Uiso 1 1 calc R . . C80 C 0.151(2) 0.0053(7) 0.4191(18) 0.145(10) Uiso 1 1 d . . . H80A H 0.1377 -0.0181 0.4001 0.174 Uiso 1 1 calc R . . H80B H 0.1073 0.0208 0.3820 0.174 Uiso 1 1 calc R . . C81 C 0.138(3) 0.0097(10) 0.507(2) 0.210(16) Uiso 1 1 d . . . H81A H 0.0694 0.0185 0.5126 0.252 Uiso 1 1 calc R . . H81B H 0.1474 -0.0119 0.5376 0.252 Uiso 1 1 calc R . . C82 C 0.2135(17) 0.0331(6) 0.5403(14) 0.101(7) Uiso 1 1 d . . . H82A H 0.1792 0.0526 0.5631 0.121 Uiso 1 1 calc R . . H82B H 0.2566 0.0224 0.5881 0.121 Uiso 1 1 calc R . . C83 C 0.3288(14) 0.2042(4) 0.3552(11) 0.074(5) Uiso 1 1 d . . . H83A H 0.2676 0.2150 0.3247 0.089 Uiso 1 1 calc R . . H83B H 0.3655 0.2203 0.3955 0.089 Uiso 1 1 calc R . . C84 C 0.3918(13) 0.1897(4) 0.3003(11) 0.066(5) Uiso 1 1 d . . . H84A H 0.4613 0.1877 0.3309 0.079 Uiso 1 1 calc R . . H84B H 0.3955 0.2053 0.2523 0.079 Uiso 1 1 calc R . . C85 C 0.2919(15) 0.1444(5) 0.3216(11) 0.078(5) Uiso 1 1 d . . . H85A H 0.3106 0.1213 0.3410 0.093 Uiso 1 1 calc R . . H85B H 0.2211 0.1443 0.2931 0.093 Uiso 1 1 calc R . . C86 C 0.3043(14) 0.1701(4) 0.3984(11) 0.076(5) Uiso 1 1 d . . . H86A H 0.2408 0.1718 0.4251 0.092 Uiso 1 1 calc R . . H86B H 0.3607 0.1633 0.4418 0.092 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 0.0209(2) 0.0304(2) 0.0226(2) -0.00031(18) 0.00196(17) -0.00140(18) Au2 0.0235(2) 0.0279(2) 0.0257(2) -0.00243(18) -0.00352(17) 0.00088(18) Ni1 0.0227(7) 0.0312(7) 0.0256(7) -0.0037(5) 0.0005(5) 0.0019(5) Ni2 0.0219(6) 0.0234(6) 0.0242(6) -0.0001(5) 0.0018(5) 0.0005(5) O1 0.096(9) 0.045(6) 0.054(7) -0.002(5) 0.025(6) 0.017(6) O2 0.099(9) 0.041(6) 0.043(6) 0.013(5) 0.015(6) 0.016(6) O3 0.041(5) 0.029(5) 0.056(6) -0.015(4) -0.019(4) 0.018(4) O4 0.058(6) 0.031(5) 0.047(6) -0.011(4) -0.017(5) 0.014(4) O5 0.061(8) 0.059(7) 0.075(8) 0.000(6) 0.016(6) 0.014(6) O6 0.070(8) 0.035(6) 0.159(13) 0.021(7) 0.020(8) 0.003(6) O8 0.059(7) 0.056(7) 0.055(7) -0.012(5) -0.001(5) -0.007(5) P1 0.0234(15) 0.0224(14) 0.0226(14) 0.0047(12) -0.0003(12) -0.0040(12) P2 0.0303(16) 0.0213(14) 0.0209(14) -0.0008(12) -0.0003(12) 0.0016(12) P3 0.0194(15) 0.0261(15) 0.0244(15) -0.0021(12) 0.0032(12) -0.0003(12) P4 0.0248(16) 0.0241(15) 0.0249(15) -0.0025(12) -0.0033(12) 0.0012(12) Pt1 0.0227(7) 0.0312(7) 0.0256(7) -0.0037(5) 0.0005(5) 0.0019(5) Pt2 0.0219(6) 0.0234(6) 0.0242(6) -0.0001(5) 0.0018(5) 0.0005(5) Pt3 0.0233(2) 0.0206(2) 0.0202(2) 0.00215(17) 0.00047(16) 0.00155(17) Pt4 0.0253(2) 0.0233(2) 0.0211(2) 0.00000(17) 0.00179(17) 0.00377(18) C1 0.054(9) 0.048(8) 0.033(7) -0.018(6) 0.005(7) 0.001(7) C2 0.050(9) 0.033(7) 0.036(7) 0.005(6) -0.001(6) 0.005(6) C3 0.041(8) 0.025(6) 0.029(7) 0.009(5) 0.001(6) -0.008(6) C4 0.040(8) 0.038(7) 0.033(7) -0.001(6) -0.001(6) 0.008(6) C5 0.039(9) 0.037(8) 0.098(13) 0.010(8) 0.000(9) -0.003(7) C6 0.049(9) 0.054(10) 0.062(10) 0.006(8) 0.019(8) -0.005(8) C7 0.031(7) 0.018(5) 0.034(7) 0.001(5) 0.010(5) 0.008(5) C8 0.030(7) 0.016(5) 0.048(8) -0.009(5) 0.010(6) 0.000(5) C9 0.040(8) 0.029(7) 0.053(9) 0.000(6) 0.018(7) -0.002(6) C10 0.040(8) 0.023(7) 0.080(11) 0.010(7) 0.021(8) 0.001(6) C11 0.044(8) 0.039(8) 0.044(8) 0.017(6) -0.007(7) -0.006(6) C12 0.041(8) 0.032(7) 0.032(7) 0.009(5) 0.011(6) -0.003(6) C13 0.024(6) 0.024(6) 0.025(6) -0.001(5) -0.001(5) -0.006(5) C14 0.044(8) 0.045(8) 0.024(6) 0.000(6) 0.004(6) -0.001(6) C15 0.066(10) 0.030(7) 0.045(8) -0.013(6) 0.021(7) -0.010(7) C16 0.058(9) 0.040(8) 0.034(7) -0.014(6) 0.020(7) -0.007(7) C17 0.068(11) 0.061(10) 0.034(8) -0.010(7) 0.014(7) -0.022(8) C18 0.047(8) 0.028(6) 0.029(7) 0.001(5) 0.003(6) -0.017(6) C19 0.041(7) 0.020(5) 0.019(5) 0.005(4) -0.001(5) -0.009(5) C20 0.031(7) 0.031(7) 0.036(7) 0.017(5) -0.011(5) -0.004(5) C21 0.031(7) 0.031(7) 0.039(7) 0.018(5) -0.011(6) 0.000(5) C22 0.045(8) 0.023(6) 0.022(6) 0.000(5) -0.013(5) 0.004(5) C23 0.036(7) 0.022(6) 0.033(7) 0.009(5) 0.007(5) -0.014(5) C24 0.024(6) 0.038(7) 0.030(6) 0.006(5) 0.004(5) -0.003(5) C25 0.033(7) 0.020(5) 0.027(6) 0.000(5) 0.006(5) 0.000(5) C26 0.036(7) 0.024(6) 0.029(6) -0.006(5) 0.001(5) 0.011(5) C27 0.035(7) 0.028(6) 0.043(8) -0.002(6) 0.005(6) -0.001(5) C28 0.038(8) 0.026(7) 0.056(9) -0.004(6) 0.004(7) -0.005(6) C29 0.060(9) 0.021(6) 0.033(7) -0.004(5) -0.012(6) 0.007(6) C30 0.032(7) 0.023(6) 0.028(6) -0.008(5) -0.004(5) 0.001(5) C31 0.033(7) 0.034(6) 0.011(5) 0.001(5) 0.000(5) 0.005(5) C32 0.033(7) 0.024(6) 0.034(7) 0.001(5) 0.002(5) -0.003(5) C33 0.061(9) 0.018(6) 0.031(7) -0.005(5) -0.017(6) 0.002(6) C34 0.030(7) 0.043(8) 0.040(8) -0.016(6) -0.008(6) 0.019(6) C35 0.039(8) 0.054(9) 0.026(7) 0.008(6) -0.004(6) -0.002(6) C36 0.028(7) 0.039(7) 0.032(7) -0.008(6) 0.001(5) 0.003(5) C37 0.033(7) 0.021(6) 0.041(7) 0.002(5) 0.014(6) 0.001(5) C38 0.053(9) 0.062(9) 0.021(6) -0.018(6) -0.010(6) 0.023(7) C39 0.061(10) 0.050(9) 0.049(9) -0.003(7) 0.025(8) 0.008(7) C40 0.067(10) 0.026(7) 0.036(8) 0.001(6) 0.013(7) -0.002(6) C41 0.060(9) 0.033(7) 0.021(6) -0.004(5) 0.009(6) -0.007(6) C42 0.031(6) 0.018(5) 0.023(6) -0.001(4) -0.005(5) -0.010(5) C43 0.040(7) 0.035(7) 0.022(6) 0.005(5) -0.001(5) 0.002(6) C44 0.047(8) 0.036(7) 0.032(7) -0.017(6) -0.017(6) 0.005(6) C45 0.082(12) 0.029(7) 0.044(9) -0.003(6) -0.012(8) 0.012(7) C46 0.082(12) 0.030(7) 0.027(7) 0.004(6) 0.010(7) 0.009(7) C47 0.086(12) 0.027(7) 0.040(8) 0.013(6) 0.014(8) 0.003(7) C48 0.069(10) 0.022(6) 0.023(6) 0.004(5) 0.013(6) 0.007(6) C49 0.025(6) 0.020(5) 0.026(6) -0.006(4) 0.002(5) -0.004(4) C50 0.049(8) 0.029(7) 0.046(8) -0.004(6) 0.020(7) 0.020(6) C51 0.072(10) 0.032(7) 0.026(7) 0.001(5) 0.014(7) 0.010(7) C52 0.027(7) 0.024(6) 0.047(8) -0.001(5) -0.003(6) 0.005(5) C53 0.038(8) 0.033(7) 0.047(8) -0.015(6) 0.005(6) 0.014(6) C54 0.030(7) 0.033(7) 0.034(7) -0.007(5) -0.005(5) 0.005(5) C55 0.035(7) 0.023(6) 0.024(6) -0.006(5) 0.003(5) 0.007(5) C56 0.028(7) 0.025(6) 0.042(7) 0.004(5) 0.006(6) 0.003(5) C57 0.027(7) 0.032(7) 0.041(7) -0.008(6) -0.003(6) 0.003(5) C58 0.012(6) 0.046(8) 0.049(8) -0.006(6) -0.003(5) -0.001(5) C59 0.032(7) 0.043(8) 0.036(7) 0.000(6) 0.010(6) -0.005(6) C60 0.019(6) 0.027(6) 0.040(7) 0.011(5) 0.006(5) 0.000(5) C61 0.031(7) 0.029(6) 0.034(7) 0.014(5) -0.006(5) -0.006(5) C62 0.055(9) 0.043(8) 0.045(9) 0.011(7) -0.016(7) -0.021(7) C63 0.075(11) 0.030(7) 0.041(8) 0.008(6) -0.002(7) -0.006(7) C64 0.065(10) 0.034(7) 0.039(8) 0.010(6) 0.008(7) 0.002(7) C65 0.043(8) 0.035(7) 0.021(6) -0.002(5) -0.003(5) 0.004(6) C66 0.029(7) 0.018(5) 0.036(7) -0.007(5) 0.004(5) -0.002(5) C67 0.044(8) 0.033(7) 0.029(7) 0.001(5) -0.003(6) 0.003(6) C68 0.065(10) 0.039(8) 0.030(7) 0.002(6) 0.000(7) 0.016(7) C69 0.063(10) 0.040(8) 0.046(9) 0.003(7) 0.021(8) -0.001(7) C70 0.042(8) 0.030(7) 0.042(8) -0.008(6) 0.015(7) -0.007(6) C71 0.030(7) 0.038(7) 0.037(7) -0.009(6) 0.006(6) -0.004(6) C72 0.037(7) 0.043(7) 0.010(5) 0.008(5) -0.007(5) 0.002(6) C73 0.021(6) 0.047(8) 0.037(7) -0.007(6) -0.013(5) 0.004(6) C74 0.027(7) 0.080(12) 0.049(9) -0.017(8) -0.007(6) 0.009(7) C75 0.034(8) 0.059(10) 0.048(9) -0.021(7) -0.015(6) 0.020(7) C76 0.066(11) 0.029(7) 0.067(10) -0.019(7) -0.018(8) 0.022(7) C77 0.041(8) 0.045(8) 0.045(8) 0.001(6) 0.000(6) 0.023(6) C78 0.015(6) 0.038(7) 0.042(7) 0.001(6) -0.007(5) -0.006(5) _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 P3 2.283(3) . ? Au1 Ni2 2.6466(13) . ? Au1 Ni1 2.6569(14) . ? Au1 Au2 2.8761(6) . ? Au1 Pt3 2.9699(6) . ? Au2 P4 2.281(3) . ? Au2 Ni1 2.6427(13) . ? Au2 Ni2 2.6518(13) . ? Au2 Pt4 2.9626(6) . ? Ni1 C5 1.753(16) . ? Ni1 C4 1.962(13) . ? Ni1 C2 1.979(13) . ? Ni1 Pt3 2.5444(13) . ? Ni1 Pt4 2.5668(13) . ? Ni1 Ni2 2.8176(17) . ? Ni2 C6 1.719(16) . ? Ni2 C3 1.962(12) . ? Ni2 C1 2.001(13) . ? Ni2 Pt4 2.5533(13) . ? Ni2 Pt3 2.5693(13) . ? O1 C1 1.164(14) . ? O2 C2 1.194(14) . ? O3 C3 1.147(14) . ? O4 C4 1.183(14) . ? O5 C5 1.169(16) . ? O6 C6 1.158(16) . ? O7 C82 1.36(2) . ? O7 C79 1.52(3) . ? O8 C85 1.402(19) . ? O8 C84 1.425(17) . ? P1 C7 1.817(12) . ? P1 C19 1.836(11) . ? P1 C13 1.840(11) . ? P1 Pt3 2.270(3) . ? P2 C25 1.824(11) . ? P2 C31 1.832(11) . ? P2 C37 1.858(12) . ? P2 Pt4 2.267(3) . ? P3 C43 1.807(12) . ? P3 C55 1.819(12) . ? P3 C49 1.829(11) . ? P4 C72 1.803(12) . ? P4 C66 1.821(12) . ? P4 C60 1.832(11) . ? Pt3 C4 2.002(13) . ? Pt3 C3 2.029(13) . ? Pt4 C1 2.004(14) . ? Pt4 C2 2.010(13) . ? C7 C8 1.373(15) . ? C7 C12 1.375(16) . ? C8 C9 1.399(16) . ? C9 C10 1.374(19) . ? C10 C11 1.345(18) . ? C11 C12 1.401(17) . ? C13 C18 1.354(15) . ? C13 C14 1.372(16) . ? C14 C15 1.410(17) . ? C15 C16 1.375(17) . ? C16 C17 1.375(18) . ? C17 C18 1.409(18) . ? C19 C20 1.379(15) . ? C19 C24 1.418(15) . ? C20 C21 1.381(15) . ? C21 C22 1.405(16) . ? C22 C23 1.385(16) . ? C23 C24 1.355(15) . ? C25 C26 1.379(15) . ? C25 C30 1.415(15) . ? C26 C27 1.398(16) . ? C27 C28 1.356(17) . ? C28 C29 1.381(17) . ? C29 C30 1.377(16) . ? C31 C32 1.367(15) . ? C31 C36 1.383(16) . ? C32 C33 1.377(16) . ? C33 C34 1.383(18) . ? C34 C35 1.366(17) . ? C35 C36 1.390(16) . ? C37 C38 1.377(16) . ? C37 C42 1.384(15) . ? C38 C39 1.359(17) . ? C39 C40 1.405(19) . ? C40 C41 1.352(18) . ? C41 C42 1.408(15) . ? C43 C44 1.365(17) . ? C43 C48 1.387(17) . ? C44 C45 1.412(17) . ? C45 C46 1.40(2) . ? C46 C47 1.40(2) . ? C47 C48 1.383(17) . ? C49 C50 1.376(16) . ? C49 C54 1.390(15) . ? C50 C51 1.410(17) . ? C51 C52 1.363(16) . ? C52 C53 1.391(17) . ? C53 C54 1.380(16) . ? C55 C56 1.392(15) . ? C55 C78 1.398(16) . ? C56 C57 1.385(16) . ? C57 C58 1.359(17) . ? C58 C59 1.363(17) . ? C59 C78 1.374(15) . ? C60 C65 1.365(16) . ? C60 C61 1.384(16) . ? C61 C62 1.374(16) . ? C62 C63 1.361(17) . ? C63 C64 1.382(18) . ? C64 C65 1.390(17) . ? C66 C67 1.381(16) . ? C66 C71 1.401(16) . ? C67 C68 1.418(17) . ? C68 C69 1.387(19) . ? C69 C70 1.349(19) . ? C70 C71 1.359(16) . ? C72 C73 1.391(17) . ? C72 C77 1.417(17) . ? C73 C74 1.397(17) . ? C74 C75 1.34(2) . ? C75 C76 1.39(2) . ? C76 C77 1.365(18) . ? C79 C80 1.40(3) . ? C80 C81 1.41(4) . ? C81 C82 1.39(4) . ? C83 C84 1.38(2) . ? C83 C86 1.54(2) . ? C85 C86 1.55(2) . ? 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 P3 Au1 Ni2 152.25(8) . . ? P3 Au1 Ni1 143.40(8) . . ? Ni2 Au1 Ni1 64.18(4) . . ? P3 Au1 Au2 127.29(7) . . ? Ni2 Au1 Au2 57.21(3) . . ? Ni1 Au1 Au2 56.89(3) . . ? P3 Au1 Pt3 136.52(7) . . ? Ni2 Au1 Pt3 54.08(3) . . ? Ni1 Au1 Pt3 53.42(3) . . ? Au2 Au1 Pt3 95.791(17) . . ? P4 Au2 Ni1 151.49(8) . . ? P4 Au2 Ni2 144.17(8) . . ? Ni1 Au2 Ni2 64.30(4) . . ? P4 Au2 Au1 130.86(8) . . ? Ni1 Au2 Au1 57.37(3) . . ? Ni2 Au2 Au1 57.04(3) . . ? P4 Au2 Pt4 132.70(8) . . ? Ni1 Au2 Pt4 54.14(3) . . ? Ni2 Au2 Pt4 53.75(3) . . ? Au1 Au2 Pt4 96.186(17) . . ? C5 Ni1 C4 102.3(7) . . ? C5 Ni1 C2 93.8(6) . . ? C4 Ni1 C2 100.5(5) . . ? C5 Ni1 Pt3 144.4(6) . . ? C4 Ni1 Pt3 50.8(4) . . ? C2 Ni1 Pt3 112.1(4) . . ? C5 Ni1 Pt4 129.3(6) . . ? C4 Ni1 Pt4 117.1(4) . . ? C2 Ni1 Pt4 50.5(4) . . ? Pt3 Ni1 Pt4 86.30(4) . . ? C5 Ni1 Au2 85.0(5) . . ? C4 Ni1 Au2 159.5(4) . . ? C2 Ni1 Au2 98.1(4) . . ? Pt3 Ni1 Au2 113.48(5) . . ? Pt4 Ni1 Au2 69.30(3) . . ? C5 Ni1 Au1 93.6(5) . . ? C4 Ni1 Au1 94.5(4) . . ? C2 Ni1 Au1 161.5(4) . . ? Pt3 Ni1 Au1 69.60(3) . . ? Pt4 Ni1 Au1 112.58(5) . . ? Au2 Ni1 Au1 65.73(3) . . ? C5 Ni1 Ni2 139.3(5) . . ? C4 Ni1 Ni2 107.7(4) . . ? C2 Ni1 Ni2 106.7(4) . . ? Pt3 Ni1 Ni2 56.99(4) . . ? Pt4 Ni1 Ni2 56.38(4) . . ? Au2 Ni1 Ni2 58.00(4) . . ? Au1 Ni1 Ni2 57.73(4) . . ? C6 Ni2 C3 100.9(6) . . ? C6 Ni2 C1 100.5(6) . . ? C3 Ni2 C1 99.6(5) . . ? C6 Ni2 Pt4 140.6(5) . . ? C3 Ni2 Pt4 109.1(3) . . ? C1 Ni2 Pt4 50.5(4) . . ? C6 Ni2 Pt3 133.3(5) . . ? C3 Ni2 Pt3 51.1(4) . . ? C1 Ni2 Pt3 118.8(4) . . ? Pt4 Ni2 Pt3 86.06(4) . . ? C6 Ni2 Au1 84.2(5) . . ? C3 Ni2 Au1 101.2(4) . . ? C1 Ni2 Au1 157.5(4) . . ? Pt4 Ni2 Au1 113.37(5) . . ? Pt3 Ni2 Au1 69.40(3) . . ? C6 Ni2 Au2 88.9(5) . . ? C3 Ni2 Au2 163.0(4) . . ? C1 Ni2 Au2 92.1(4) . . ? Pt4 Ni2 Au2 69.36(3) . . ? Pt3 Ni2 Au2 112.35(5) . . ? Au1 Ni2 Au2 65.75(3) . . ? C6 Ni2 Ni1 136.5(5) . . ? C3 Ni2 Ni1 106.7(4) . . ? C1 Ni2 Ni1 107.2(4) . . ? Pt4 Ni2 Ni1 56.84(4) . . ? Pt3 Ni2 Ni1 56.14(4) . . ? Au1 Ni2 Ni1 58.09(4) . . ? Au2 Ni2 Ni1 57.69(4) . . ? C82 O7 C79 94.4(16) . . ? C85 O8 C84 104.9(12) . . ? C7 P1 C19 104.7(5) . . ? C7 P1 C13 102.0(5) . . ? C19 P1 C13 102.3(5) . . ? C7 P1 Pt3 117.8(4) . . ? C19 P1 Pt3 111.6(4) . . ? C13 P1 Pt3 116.7(4) . . ? C25 P2 C31 105.7(5) . . ? C25 P2 C37 103.4(5) . . ? C31 P2 C37 103.6(5) . . ? C25 P2 Pt4 114.4(4) . . ? C31 P2 Pt4 111.6(4) . . ? C37 P2 Pt4 117.1(4) . . ? C43 P3 C55 102.8(5) . . ? C43 P3 C49 104.5(5) . . ? C55 P3 C49 104.8(5) . . ? C43 P3 Au1 112.7(4) . . ? C55 P3 Au1 113.9(4) . . ? C49 P3 Au1 116.8(4) . . ? C72 P4 C66 104.9(5) . . ? C72 P4 C60 105.4(5) . . ? C66 P4 C60 104.7(5) . . ? C72 P4 Au2 115.6(4) . . ? C66 P4 Au2 110.5(4) . . ? C60 P4 Au2 114.8(4) . . ? C4 Pt3 C3 163.7(5) . . ? C4 Pt3 P1 101.4(4) . . ? C3 Pt3 P1 94.5(3) . . ? C4 Pt3 Ni1 49.4(4) . . ? C3 Pt3 Ni1 115.1(3) . . ? P1 Pt3 Ni1 150.23(8) . . ? C4 Pt3 Ni2 116.2(4) . . ? C3 Pt3 Ni2 48.8(3) . . ? P1 Pt3 Ni2 141.49(8) . . ? Ni1 Pt3 Ni2 66.87(4) . . ? C4 Pt3 Au1 84.7(4) . . ? C3 Pt3 Au1 89.7(3) . . ? P1 Pt3 Au1 123.61(7) . . ? Ni1 Pt3 Au1 56.98(3) . . ? Ni2 Pt3 Au1 56.53(3) . . ? C1 Pt4 C2 166.4(5) . . ? C1 Pt4 P2 100.9(4) . . ? C2 Pt4 P2 92.7(4) . . ? C1 Pt4 Ni2 50.4(4) . . ? C2 Pt4 Ni2 116.0(4) . . ? P2 Pt4 Ni2 151.26(8) . . ? C1 Pt4 Ni1 117.0(4) . . ? C2 Pt4 Ni1 49.4(4) . . ? P2 Pt4 Ni1 141.93(8) . . ? Ni2 Pt4 Ni1 66.77(4) . . ? C1 Pt4 Au2 83.4(4) . . ? C2 Pt4 Au2 87.8(4) . . ? P2 Pt4 Au2 129.83(8) . . ? Ni2 Pt4 Au2 56.89(3) . . ? Ni1 Pt4 Au2 56.56(3) . . ? O1 C1 Ni2 133.5(12) . . ? O1 C1 Pt4 147.3(12) . . ? Ni2 C1 Pt4 79.2(5) . . ? O2 C2 Ni1 135.2(11) . . ? O2 C2 Pt4 144.8(11) . . ? Ni1 C2 Pt4 80.1(5) . . ? O3 C3 Ni2 136.1(10) . . ? O3 C3 Pt3 143.7(10) . . ? Ni2 C3 Pt3 80.1(5) . . ? O4 C4 Ni1 134.4(10) . . ? O4 C4 Pt3 145.8(10) . . ? Ni1 C4 Pt3 79.9(5) . . ? O5 C5 Ni1 179.1(17) . . ? O6 C6 Ni2 175.7(15) . . ? C8 C7 C12 117.9(11) . . ? C8 C7 P1 119.7(9) . . ? C12 C7 P1 122.2(9) . . ? C7 C8 C9 121.4(12) . . ? C10 C9 C8 118.0(13) . . ? C11 C10 C9 122.7(13) . . ? C10 C11 C12 118.0(13) . . ? C7 C12 C11 122.0(12) . . ? C18 C13 C14 119.4(11) . . ? C18 C13 P1 122.2(9) . . ? C14 C13 P1 118.2(9) . . ? C13 C14 C15 121.2(12) . . ? C16 C15 C14 119.6(12) . . ? C15 C16 C17 118.4(12) . . ? C16 C17 C18 121.6(13) . . ? C13 C18 C17 119.7(12) . . ? C20 C19 C24 118.3(10) . . ? C20 C19 P1 123.1(8) . . ? C24 C19 P1 118.6(9) . . ? C19 C20 C21 121.2(11) . . ? C20 C21 C22 119.3(11) . . ? C23 C22 C21 120.0(10) . . ? C24 C23 C22 120.1(10) . . ? C23 C24 C19 121.1(11) . . ? C26 C25 C30 117.7(11) . . ? C26 C25 P2 123.4(9) . . ? C30 C25 P2 118.8(9) . . ? C25 C26 C27 121.7(11) . . ? C28 C27 C26 119.8(12) . . ? C27 C28 C29 119.7(12) . . ? C30 C29 C28 121.5(12) . . ? C29 C30 C25 119.5(11) . . ? C32 C31 C36 118.7(11) . . ? C32 C31 P2 123.8(9) . . ? C36 C31 P2 117.4(9) . . ? C31 C32 C33 121.2(11) . . ? C32 C33 C34 120.3(12) . . ? C35 C34 C33 118.9(12) . . ? C34 C35 C36 120.7(13) . . ? C31 C36 C35 120.1(12) . . ? C38 C37 C42 120.4(11) . . ? C38 C37 P2 117.7(9) . . ? C42 C37 P2 121.8(9) . . ? C39 C38 C37 121.3(13) . . ? C38 C39 C40 119.1(14) . . ? C41 C40 C39 120.0(12) . . ? C40 C41 C42 121.2(12) . . ? C37 C42 C41 117.9(11) . . ? C44 C43 C48 119.9(12) . . ? C44 C43 P3 118.6(10) . . ? C48 C43 P3 121.5(10) . . ? C43 C44 C45 121.3(14) . . ? C46 C45 C44 118.5(14) . . ? C45 C46 C47 119.8(13) . . ? C48 C47 C46 120.4(15) . . ? C47 C48 C43 120.2(13) . . ? C50 C49 C54 119.4(10) . . ? C50 C49 P3 121.8(8) . . ? C54 C49 P3 118.7(9) . . ? C49 C50 C51 121.0(11) . . ? C52 C51 C50 118.9(12) . . ? C51 C52 C53 120.3(11) . . ? C54 C53 C52 120.7(11) . . ? C53 C54 C49 119.6(11) . . ? C56 C55 C78 118.5(11) . . ? C56 C55 P3 118.2(9) . . ? C78 C55 P3 123.1(9) . . ? C57 C56 C55 120.1(11) . . ? C58 C57 C56 120.5(11) . . ? C57 C58 C59 120.0(11) . . ? C58 C59 C78 121.1(12) . . ? C65 C60 C61 119.2(10) . . ? C65 C60 P4 118.1(9) . . ? C61 C60 P4 122.8(9) . . ? C62 C61 C60 120.3(11) . . ? C63 C62 C61 119.9(12) . . ? C62 C63 C64 121.1(13) . . ? C63 C64 C65 118.2(12) . . ? C60 C65 C64 121.2(12) . . ? C67 C66 C71 118.0(11) . . ? C67 C66 P4 123.7(9) . . ? C71 C66 P4 118.2(9) . . ? C66 C67 C68 120.8(12) . . ? C69 C68 C67 117.9(13) . . ? C70 C69 C68 121.4(13) . . ? C69 C70 C71 120.7(13) . . ? C70 C71 C66 121.2(12) . . ? C73 C72 C77 117.7(12) . . ? C73 C72 P4 124.2(10) . . ? C77 C72 P4 118.1(9) . . ? C72 C73 C74 120.2(13) . . ? C75 C74 C73 120.7(14) . . ? C74 C75 C76 120.6(13) . . ? C77 C76 C75 119.8(14) . . ? C76 C77 C72 120.9(14) . . ? C59 C78 C55 119.7(11) . . ? C80 C79 O7 107(2) . . ? C79 C80 C81 99(3) . . ? C82 C81 C80 106(3) . . ? O7 C82 C81 115(2) . . ? C84 C83 C86 95.0(14) . . ? C83 C84 O8 116.0(15) . . ? O8 C85 C86 103.6(14) . . ? C83 C86 C85 103.1(14) . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 2.775 _refine_diff_density_min -2.397 _refine_diff_density_rms 0.375 # Attachment '1a.txt' data_dahl200 _database_code_depnum_ccdc_archive 'CCDC 287144' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; Pt3Pt(1-x)Ni(x)Au2(PPh3)5(CO)5.2THF.iPr2O (Crystal 1A) x= 0.17 ; _chemical_formula_sum 'C109 H103 Au2 Ni0.17 O8 P5 Pt3.83' _chemical_formula_weight 2846.87 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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' Ni Ni 0.3393 1.1124 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.1076(13) _cell_length_b 13.4537(13) _cell_length_c 29.459(3) _cell_angle_alpha 96.900(2) _cell_angle_beta 100.617(2) _cell_angle_gamma 105.808(2) _cell_volume 4832.6(8) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour red/orange _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.956 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2715 _exptl_absorpt_coefficient_mu 8.720 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.1555 _exptl_absorpt_correction_T_max 0.3028 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30750 _diffrn_reflns_av_R_equivalents 0.0441 _diffrn_reflns_av_sigmaI/netI 0.0644 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.43 _diffrn_reflns_theta_max 23.28 _reflns_number_total 13794 _reflns_number_gt 11199 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. ; _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^)+(0.0764P)^2^+203.7024P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13794 _refine_ls_number_parameters 667 _refine_ls_number_restraints 889 _refine_ls_R_factor_all 0.0858 _refine_ls_R_factor_gt 0.0688 _refine_ls_wR_factor_ref 0.1984 _refine_ls_wR_factor_gt 0.1854 _refine_ls_goodness_of_fit_ref 1.180 _refine_ls_restrained_S_all 1.145 _refine_ls_shift/su_max 0.000 _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 1.06693(6) 1.03958(6) 0.25257(3) 0.0192(2) Uani 1 1 d U . . Au2 Au 0.85083(6) 1.01907(6) 0.18694(3) 0.0186(2) Uani 1 1 d U A . Ni4 Ni 0.87074(6) 1.00798(6) 0.28031(3) 0.0163(2) Uani 0.17 1 d PU A 2 Pt1 Pt 0.96508(6) 0.86147(6) 0.30623(3) 0.01698(19) Uani 1 1 d U A . Pt2 Pt 0.72080(6) 0.82022(5) 0.24031(3) 0.01586(19) Uani 1 1 d U . . Pt3 Pt 0.91329(6) 0.85316(5) 0.21280(2) 0.01482(19) Uani 1 1 d U A . Pt4 Pt 0.87074(6) 1.00798(6) 0.28031(3) 0.0163(2) Uani 0.83 1 d PU A 1 O1 O 1.0213(11) 0.6925(11) 0.2461(5) 0.027(3) Uiso 1 1 d U A . O2 O 0.9695(12) 1.0381(11) 0.3834(5) 0.030(3) Uani 1 1 d U A . O3 O 0.7399(10) 0.6481(10) 0.1683(4) 0.019(3) Uani 1 1 d U . . O4 O 0.6534(11) 0.9735(11) 0.3049(5) 0.036(4) Uani 1 1 d U . . O5 O 0.8827(17) 1.2344(12) 0.2973(6) 0.057(5) Uani 1 1 d U A . O6 O 0.361(2) 0.618(2) 0.4859(9) 0.092(7) Uiso 1 1 d U . . O7 O 0.5864(15) 0.3215(15) 0.0165(7) 0.067(5) Uani 1 1 d U . . O8 O 0.693(3) 0.225(3) 0.3828(14) 0.180(14) Uiso 1 1 d U . . P1 P 1.0135(4) 0.7999(4) 0.37198(18) 0.0219(11) Uani 1 1 d U . . P2 P 0.5662(4) 0.6973(4) 0.24096(18) 0.0191(10) Uani 1 1 d U A . P3 P 0.9630(4) 0.8348(4) 0.14369(17) 0.0174(10) Uani 1 1 d U . . P4 P 1.2230(4) 1.1788(4) 0.27660(18) 0.0209(11) Uani 1 1 d U A . P5 P 0.7694(4) 1.1097(4) 0.13846(17) 0.0186(11) Uiso 1 1 d U . . C1 C 0.9867(14) 0.7631(14) 0.2541(6) 0.014(4) Uiso 1 1 d U . . C2 C 0.9439(14) 0.9893(15) 0.3456(7) 0.019(3) Uani 1 1 d U . . C3 C 0.7687(15) 0.7304(15) 0.1938(6) 0.018(4) Uiso 1 1 d U A . C4 C 0.7090(15) 0.9395(14) 0.2849(7) 0.019(3) Uani 1 1 d U A . C5 C 0.8786(17) 1.1481(15) 0.2903(7) 0.025(3) Uani 1 1 d U . . C6 C 1.0035(3) 0.6607(2) 0.37085(10) 0.029(4) Uani 1 1 d GU A . C7 C 1.0620(3) 0.6165(2) 0.34389(11) 0.039(5) Uani 1 1 d GU . . H7 H 1.1043 0.6577 0.3260 0.047 Uiso 1 1 calc R A . C8 C 1.0585(3) 0.5121(2) 0.34307(12) 0.046(5) Uani 1 1 d GU A . H8 H 1.0985 0.4820 0.3246 0.055 Uiso 1 1 calc R . . C9 C 0.9966(3) 0.4519(2) 0.36922(13) 0.046(5) Uani 1 1 d GU . . H9 H 0.9942 0.3806 0.3687 0.055 Uiso 1 1 calc R A . C10 C 0.9380(3) 0.4961(3) 0.39619(12) 0.045(5) Uani 1 1 d GU A . H10 H 0.8957 0.4549 0.4141 0.054 Uiso 1 1 calc R . . C11 C 0.9415(3) 0.6004(2) 0.39701(10) 0.042(5) Uani 1 1 d GU . . H11 H 0.9015 0.6306 0.4154 0.051 Uiso 1 1 calc R A . C12 C 1.1556(2) 0.8677(2) 0.40297(9) 0.031(4) Uani 1 1 d GU A . C13 C 1.2101(2) 0.9604(2) 0.39024(9) 0.026(4) Uiso 1 1 d GU . . H13 H 1.1739 0.9876 0.3660 0.031 Uiso 1 1 calc R A . C14 C 1.3176(2) 1.0132(3) 0.41298(10) 0.040(5) Uani 1 1 d GU A . H14 H 1.3549 1.0766 0.4043 0.047 Uiso 1 1 calc R . . C15 C 1.3707(2) 0.9734(3) 0.44844(10) 0.041(5) Uani 1 1 d GU . . H15 H 1.4441 1.0095 0.4640 0.049 Uiso 1 1 calc R A . C16 C 1.3162(3) 0.8807(3) 0.46117(10) 0.054(7) Uani 1 1 d GU A . H16 H 1.3524 0.8535 0.4854 0.065 Uiso 1 1 calc R . . C17 C 1.2087(3) 0.8278(3) 0.43843(10) 0.050(6) Uani 1 1 d GU . . H17 H 1.1714 0.7645 0.4471 0.060 Uiso 1 1 calc R A . C18 C 0.9305(3) 0.8221(2) 0.41411(8) 0.025(4) Uiso 1 1 d GU A . C19 C 0.9731(3) 0.8601(3) 0.46183(8) 0.033(4) Uani 1 1 d GU . . H19 H 1.0490 0.8762 0.4744 0.040 Uiso 1 1 calc R A . C20 C 0.9045(3) 0.8745(3) 0.49114(8) 0.047(5) Uani 1 1 d GU A . H20 H 0.9336 0.9005 0.5238 0.057 Uiso 1 1 calc R . . C21 C 0.7934(3) 0.8509(3) 0.47273(9) 0.050(5) Uani 1 1 d GU . . H21 H 0.7465 0.8607 0.4928 0.060 Uiso 1 1 calc R A . C22 C 0.7508(3) 0.8128(3) 0.42501(9) 0.046(5) Uani 1 1 d GU A . H22 H 0.6749 0.7967 0.4124 0.055 Uiso 1 1 calc R . . C23 C 0.8194(2) 0.7984(2) 0.39570(8) 0.039(5) Uani 1 1 d GU . . H23 H 0.7903 0.7724 0.3631 0.047 Uiso 1 1 calc R A . C24 C 0.5956(2) 0.6068(2) 0.28049(10) 0.016(4) Uiso 1 1 d GU . . C25 C 0.6894(2) 0.57813(19) 0.27909(10) 0.032(5) Uani 1 1 d GU A . H25 H 0.7359 0.6076 0.2598 0.039 Uiso 1 1 calc R . . C26 C 0.7150(3) 0.5063(2) 0.30591(11) 0.032(5) Uiso 1 1 d GU . . H26 H 0.7790 0.4868 0.3050 0.038 Uiso 1 1 calc R A . C27 C 0.6469(3) 0.4632(2) 0.33412(12) 0.030(4) Uani 1 1 d GU A . H27 H 0.6644 0.4141 0.3525 0.036 Uiso 1 1 calc R . . C28 C 0.5531(3) 0.4918(2) 0.33552(12) 0.037(5) Uani 1 1 d GU . . H28 H 0.5066 0.4623 0.3548 0.044 Uiso 1 1 calc R A . C29 C 0.5275(2) 0.5636(2) 0.30870(11) 0.033(5) Uiso 1 1 d GU A . H29 H 0.4635 0.5831 0.3097 0.039 Uiso 1 1 calc R . . C30 C 0.49825(19) 0.6091(2) 0.18462(10) 0.017(4) Uiso 1 1 d GU . . C31 C 0.50321(19) 0.6532(2) 0.14445(10) 0.024(4) Uani 1 1 d GU A . H31 H 0.5448 0.7243 0.1469 0.028 Uiso 1 1 calc R . . C32 C 0.4473(2) 0.5932(2) 0.10066(10) 0.033(5) Uani 1 1 d GU . . H32 H 0.4507 0.6233 0.0732 0.040 Uiso 1 1 calc R A . C33 C 0.3864(2) 0.4891(2) 0.09703(11) 0.037(5) Uani 1 1 d GU A . H33 H 0.3482 0.4481 0.0671 0.044 Uiso 1 1 calc R . . C34 C 0.3814(2) 0.4451(2) 0.13721(12) 0.029(5) Uiso 1 1 d GU . . H34 H 0.3398 0.3740 0.1347 0.035 Uiso 1 1 calc R A . C35 C 0.4374(2) 0.5051(2) 0.18100(11) 0.029(4) Uani 1 1 d GU A . H35 H 0.4340 0.4749 0.2085 0.034 Uiso 1 1 calc R . . C36 C 0.45634(19) 0.7392(2) 0.25990(11) 0.009(3) Uiso 1 1 d GU . . C37 C 0.36003(18) 0.7294(3) 0.22812(12) 0.023(4) Uani 1 1 d GU A . H37 H 0.3503 0.7008 0.1960 0.027 Uiso 1 1 calc R . . C38 C 0.27789(19) 0.7615(3) 0.24337(13) 0.027(4) Uani 1 1 d GU . . H38 H 0.2121 0.7548 0.2216 0.032 Uiso 1 1 calc R A . C39 C 0.2921(2) 0.8033(3) 0.29040(13) 0.028(5) Uiso 1 1 d GU A . H39 H 0.2359 0.8253 0.3008 0.033 Uiso 1 1 calc R . . C40 C 0.3884(2) 0.8131(3) 0.32218(12) 0.029(4) Uani 1 1 d GU . . H40 H 0.3981 0.8417 0.3543 0.035 Uiso 1 1 calc R A . C41 C 0.4705(2) 0.7810(2) 0.30693(11) 0.026(4) Uani 1 1 d GU A . H41 H 0.5363 0.7877 0.3287 0.031 Uiso 1 1 calc R . . C42 C 1.0618(2) 0.9499(2) 0.13067(8) 0.020(4) Uiso 1 1 d GU A . C43 C 1.16805(19) 0.9808(2) 0.15730(9) 0.027(5) Uiso 1 1 d GU . . H43 H 1.1873 0.9452 0.1819 0.032 Uiso 1 1 calc R A . C44 C 1.2462(2) 1.0639(2) 0.14785(10) 0.023(4) Uani 1 1 d GU A . H44 H 1.3188 1.0851 0.1660 0.027 Uiso 1 1 calc R . . C45 C 1.2181(2) 1.1160(2) 0.11178(10) 0.034(5) Uani 1 1 d GU . . H45 H 1.2715 1.1728 0.1053 0.041 Uiso 1 1 calc R A . C46 C 1.1118(2) 1.0851(2) 0.08515(9) 0.028(4) Uani 1 1 d GU A . H46 H 1.0926 1.1207 0.0605 0.034 Uiso 1 1 calc R . . C47 C 1.0336(2) 1.0020(2) 0.09460(8) 0.019(4) Uani 1 1 d GU . . H47 H 0.9610 0.9808 0.0764 0.023 Uiso 1 1 calc R A . C48 C 1.0259(2) 0.7290(2) 0.13118(9) 0.020(3) Uani 1 1 d GU A . C49 C 1.1186(2) 0.7433(2) 0.11311(10) 0.024(4) Uani 1 1 d GU . . H49 H 1.1563 0.8110 0.1085 0.029 Uiso 1 1 calc R A . C50 C 1.1561(3) 0.6584(2) 0.10177(11) 0.034(5) Uani 1 1 d GU A . H50 H 1.2194 0.6681 0.0894 0.041 Uiso 1 1 calc R . . C51 C 1.1009(3) 0.5592(2) 0.10850(12) 0.033(5) Uiso 1 1 d GU . . H51 H 1.1265 0.5012 0.1008 0.040 Uiso 1 1 calc R A . C52 C 1.0082(3) 0.5450(2) 0.12658(11) 0.032(4) Uani 1 1 d GU A . H52 H 0.9705 0.4773 0.1312 0.039 Uiso 1 1 calc R . . C53 C 0.9707(2) 0.62989(19) 0.13792(10) 0.025(4) Uani 1 1 d GU . . H53 H 0.9073 0.6202 0.1503 0.030 Uiso 1 1 calc R A . C54 C 0.8504(2) 0.7966(2) 0.09017(8) 0.022(4) Uiso 1 1 d GU A . C55 C 0.7486(2) 0.8061(2) 0.09283(8) 0.023(4) Uani 1 1 d GU . . H55 H 0.7356 0.8304 0.1222 0.028 Uiso 1 1 calc R A . C56 C 0.6658(2) 0.7801(2) 0.05246(8) 0.027(4) Uani 1 1 d GU A . H56 H 0.5962 0.7866 0.0543 0.033 Uiso 1 1 calc R . . C57 C 0.6848(3) 0.7445(2) 0.00944(8) 0.031(4) Uani 1 1 d GU . . H57 H 0.6282 0.7268 -0.0181 0.037 Uiso 1 1 calc R A . C58 C 0.7865(3) 0.7350(2) 0.00679(8) 0.031(4) Uani 1 1 d GU A . H58 H 0.7995 0.7107 -0.0226 0.037 Uiso 1 1 calc R . . C59 C 0.8694(2) 0.7610(2) 0.04715(8) 0.026(4) Uani 1 1 d GU . . H59 H 0.9389 0.7545 0.0453 0.032 Uiso 1 1 calc R A . C60 C 1.2582(2) 1.2232(2) 0.34018(10) 0.027(5) Uiso 1 1 d GU . . C61 C 1.1740(2) 1.2197(2) 0.36313(9) 0.027(4) Uani 1 1 d GU A . H61 H 1.1005 1.1934 0.3459 0.032 Uiso 1 1 calc R . . C62 C 1.1973(3) 1.2547(2) 0.41133(9) 0.029(4) Uani 1 1 d GU . . H62 H 1.1397 1.2523 0.4270 0.034 Uiso 1 1 calc R A . C63 C 1.3049(3) 1.2933(3) 0.43658(10) 0.036(5) Uani 1 1 d GU A . H63 H 1.3208 1.3172 0.4695 0.044 Uiso 1 1 calc R . . C64 C 1.3891(2) 1.2968(3) 0.41363(11) 0.033(5) Uani 1 1 d GU . . H64 H 1.4626 1.3232 0.4309 0.039 Uiso 1 1 calc R A . C65 C 1.3657(2) 1.2618(2) 0.36543(11) 0.027(5) Uiso 1 1 d GU A . H65 H 1.4233 1.2642 0.3497 0.032 Uiso 1 1 calc R . . C66 C 1.2079(2) 1.29387(19) 0.25323(10) 0.015(4) Uiso 1 1 d GU . . C67 C 1.2448(2) 1.39437(19) 0.28003(11) 0.019(4) Uiso 1 1 d GU A . H67 H 1.2780 1.4049 0.3124 0.023 Uiso 1 1 calc R . . C68 C 1.2330(3) 1.47946(18) 0.25940(13) 0.027(5) Uiso 1 1 d GU . . H68 H 1.2583 1.5481 0.2777 0.033 Uiso 1 1 calc R A . C69 C 1.1844(3) 1.46404(19) 0.21197(13) 0.030(5) Uani 1 1 d GU A . H69 H 1.1764 1.5222 0.1979 0.036 Uiso 1 1 calc R . . C70 C 1.1475(2) 1.36354(19) 0.18517(11) 0.025(4) Uani 1 1 d GU . . H70 H 1.1142 1.3530 0.1528 0.030 Uiso 1 1 calc R A . C71 C 1.1592(2) 1.27845(19) 0.20580(10) 0.018(4) Uiso 1 1 d GU A . H71 H 1.1340 1.2098 0.1875 0.021 Uiso 1 1 calc R . . C72 C 1.34881(18) 1.1646(2) 0.26296(11) 0.023(4) Uani 1 1 d GU . . C73 C 1.42731(19) 1.2439(2) 0.25137(12) 0.025(4) Uiso 1 1 d GU A . H73 H 1.4168 1.3107 0.2500 0.030 Uiso 1 1 calc R . . C74 C 1.52116(18) 1.2254(3) 0.24180(13) 0.032(5) Uiso 1 1 d GU . . H74 H 1.5748 1.2796 0.2339 0.039 Uiso 1 1 calc R A . C75 C 1.53652(18) 1.1277(3) 0.24382(13) 0.037(5) Uani 1 1 d GU A . H75 H 1.6007 1.1151 0.2373 0.045 Uiso 1 1 calc R . . C76 C 1.45802(17) 1.0484(3) 0.25541(12) 0.037(5) Uani 1 1 d GU . . H76 H 1.4685 0.9816 0.2568 0.045 Uiso 1 1 calc R A . C77 C 1.36416(17) 1.0669(2) 0.26498(11) 0.026(4) Uiso 1 1 d GU A . H77 H 1.3105 1.0127 0.2729 0.031 Uiso 1 1 calc R . . C78 C 0.7820(2) 1.2420(2) 0.16682(11) 0.022(4) Uiso 1 1 d GU A . C79 C 0.7029(3) 1.2915(2) 0.15532(12) 0.027(4) Uani 1 1 d GU . . H79 H 0.6359 1.2540 0.1339 0.032 Uiso 1 1 calc R A . C80 C 0.7220(3) 1.3958(2) 0.17518(14) 0.033(4) Uani 1 1 d GU A . H80 H 0.6680 1.4296 0.1673 0.039 Uiso 1 1 calc R . . C81 C 0.8201(3) 1.4506(2) 0.20653(14) 0.031(4) Uani 1 1 d GU . . H81 H 0.8331 1.5219 0.2201 0.037 Uiso 1 1 calc R A . C82 C 0.8991(3) 1.40112(18) 0.21803(12) 0.027(4) Uani 1 1 d GU A . H82 H 0.9661 1.4386 0.2395 0.033 Uiso 1 1 calc R . . C83 C 0.8801(2) 1.29680(18) 0.19817(11) 0.024(4) Uiso 1 1 d GU . . H83 H 0.9341 1.2630 0.2060 0.029 Uiso 1 1 calc R A . C84 C 0.8162(2) 1.1322(2) 0.08426(9) 0.022(4) Uani 1 1 d GU A . C85 C 0.8881(3) 1.2274(2) 0.08140(10) 0.027(4) Uani 1 1 d GU . . H85 H 0.9103 1.2845 0.1070 0.032 Uiso 1 1 calc R A . C86 C 0.9276(3) 1.2390(3) 0.04105(10) 0.041(5) Uani 1 1 d GU A . H86 H 0.9767 1.3040 0.0391 0.050 Uiso 1 1 calc R . . C87 C 0.8951(3) 1.1555(3) 0.00355(10) 0.036(5) Uani 1 1 d GU . . H87 H 0.9221 1.1634 -0.0240 0.043 Uiso 1 1 calc R A . C88 C 0.8232(3) 1.0603(3) 0.00641(9) 0.034(4) Uani 1 1 d GU A . H88 H 0.8010 1.0032 -0.0192 0.040 Uiso 1 1 calc R . . C89 C 0.7838(2) 1.0487(2) 0.04677(9) 0.024(4) Uani 1 1 d GU . . H89 H 0.7346 0.9837 0.0487 0.028 Uiso 1 1 calc R A . C90 C 0.6228(2) 1.0439(2) 0.11692(10) 0.024(4) Uiso 1 1 d GU A . C91 C 0.5633(2) 1.0637(3) 0.07669(11) 0.029(4) Uani 1 1 d GU . . H91 H 0.5981 1.1135 0.0598 0.035 Uiso 1 1 calc R A . C92 C 0.4527(2) 1.0106(3) 0.06119(11) 0.039(5) Uani 1 1 d GU A . H92 H 0.4120 1.0241 0.0337 0.047 Uiso 1 1 calc R . . C93 C 0.4017(2) 0.9377(3) 0.08592(12) 0.033(4) Uani 1 1 d GU . . H93 H 0.3262 0.9015 0.0753 0.040 Uiso 1 1 calc R A . C94 C 0.46129(19) 0.9180(2) 0.12615(11) 0.027(4) Uani 1 1 d GU A . H94 H 0.4264 0.8682 0.1431 0.032 Uiso 1 1 calc R . . C95 C 0.57183(19) 0.9711(2) 0.14165(10) 0.022(4) Uani 1 1 d GU . . H95 H 0.6125 0.9576 0.1691 0.026 Uiso 1 1 calc R A . C96 C 0.6846(3) 0.3177(2) 0.00891(12) 0.059(6) Uani 1 1 d GU . . H96A H 0.6762 0.2848 -0.0240 0.071 Uiso 1 1 calc R . . H96B H 0.7143 0.2749 0.0298 0.071 Uiso 1 1 calc R . . C97 C 0.7623(3) 0.4293(2) 0.01882(11) 0.057(6) Uani 1 1 d GU . . H97A H 0.8389 0.4318 0.0306 0.068 Uiso 1 1 calc R . . H97B H 0.7564 0.4638 -0.0090 0.068 Uiso 1 1 calc R . . C98 C 0.7158(3) 0.4751(2) 0.05667(10) 0.064(7) Uani 1 1 d GU . . H98A H 0.7500 0.4644 0.0878 0.077 Uiso 1 1 calc R . . H98B H 0.7287 0.5513 0.0574 0.077 Uiso 1 1 calc R . . C99 C 0.5995(3) 0.4200(2) 0.04484(10) 0.058(6) Uani 1 1 d GU . . H99A H 0.5725 0.4092 0.0737 0.069 Uiso 1 1 calc R . . H99B H 0.5588 0.4608 0.0273 0.069 Uiso 1 1 calc R . . C100 C 0.6073(4) 0.1666(3) 0.40170(16) 0.138(16) Uiso 1 1 d GU . . H10A H 0.6014 0.2117 0.4296 0.165 Uiso 1 1 calc R . . H10B H 0.5378 0.1491 0.3781 0.165 Uiso 1 1 calc R . . C101 C 0.6201(4) 0.0836(3) 0.41318(18) 0.144(16) Uiso 1 1 d GU . . H10C H 0.5759 0.0225 0.3886 0.173 Uiso 1 1 calc R . . H10D H 0.5977 0.0735 0.4430 0.173 Uiso 1 1 calc R . . C102 C 0.7406(4) 0.0951(3) 0.41888(18) 0.130(15) Uiso 1 1 d GU . . H10E H 0.7749 0.0992 0.4522 0.156 Uiso 1 1 calc R . . H10F H 0.7507 0.0340 0.4000 0.156 Uiso 1 1 calc R . . C103 C 0.7880(4) 0.1872(3) 0.40349(16) 0.159(18) Uiso 1 1 d GU . . H10G H 0.8283 0.1731 0.3794 0.191 Uiso 1 1 calc R . . H10H H 0.8389 0.2404 0.4300 0.191 Uiso 1 1 calc R . . C104 C 0.2697(4) 0.5345(4) 0.49012(15) 0.068(7) Uani 1 1 d GU . . C105 C 0.3128(4) 0.4958(4) 0.53405(15) 0.071(8) Uani 1 1 d GU . . H10I H 0.3821 0.4830 0.5321 0.106 Uiso 1 1 calc R . . H10J H 0.2600 0.4305 0.5365 0.106 Uiso 1 1 calc R . . H10K H 0.3241 0.5491 0.5618 0.106 Uiso 1 1 calc R . . C106 C 0.1743(4) 0.5719(4) 0.49437(17) 0.076(9) Uani 1 1 d GU . . H10L H 0.1952 0.6290 0.5215 0.114 Uiso 1 1 calc R . . H10M H 0.1150 0.5138 0.4987 0.114 Uiso 1 1 calc R . . H10N H 0.1500 0.5974 0.4658 0.114 Uiso 1 1 calc R . . C107 C 0.3863(3) 0.6210(3) 0.44738(13) 0.104(12) Uiso 1 1 d GU . . C108 C 0.4856(3) 0.7116(3) 0.45341(12) 0.106(13) Uiso 1 1 d GU . . H10O H 0.5111 0.7448 0.4866 0.159 Uiso 1 1 calc R . . H10P H 0.4684 0.7629 0.4347 0.159 Uiso 1 1 calc R . . H10Q H 0.5427 0.6870 0.4429 0.159 Uiso 1 1 calc R . . C109 C 0.3458(3) 0.5673(3) 0.40148(14) 0.082(10) Uani 1 1 d GU . . H10R H 0.2777 0.5122 0.3995 0.123 Uiso 1 1 calc R . . H10S H 0.3991 0.5355 0.3918 0.123 Uiso 1 1 calc R . . H10T H 0.3321 0.6164 0.3808 0.123 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 0.0165(4) 0.0145(4) 0.0243(4) 0.0050(3) 0.0064(3) -0.0009(3) Au2 0.0213(4) 0.0143(4) 0.0220(4) 0.0064(3) 0.0050(3) 0.0068(3) Ni4 0.0162(4) 0.0125(4) 0.0204(5) 0.0056(3) 0.0055(3) 0.0025(3) Pt1 0.0144(4) 0.0158(4) 0.0216(4) 0.0073(3) 0.0053(3) 0.0033(3) Pt2 0.0135(4) 0.0117(4) 0.0229(4) 0.0044(3) 0.0052(3) 0.0035(3) Pt3 0.0130(4) 0.0113(4) 0.0210(4) 0.0061(3) 0.0056(3) 0.0025(3) Pt4 0.0162(4) 0.0125(4) 0.0204(5) 0.0056(3) 0.0055(3) 0.0025(3) O2 0.047(9) 0.025(7) 0.019(5) 0.007(5) 0.007(6) 0.011(7) O3 0.014(6) 0.024(7) 0.021(7) 0.004(5) 0.007(5) 0.006(5) O4 0.022(7) 0.020(7) 0.055(10) -0.014(7) 0.013(7) -0.004(6) O5 0.095(14) 0.015(6) 0.062(12) 0.012(8) 0.021(10) 0.012(9) O7 0.040(8) 0.063(11) 0.084(13) -0.011(9) 0.015(9) 0.006(8) P1 0.023(3) 0.022(3) 0.022(3) 0.011(2) 0.004(2) 0.005(2) P2 0.018(2) 0.015(2) 0.026(3) 0.005(2) 0.008(2) 0.0043(19) P3 0.015(2) 0.016(2) 0.020(2) 0.0052(19) 0.0062(19) 0.001(2) P4 0.019(2) 0.016(2) 0.026(3) 0.007(2) 0.007(2) 0.0011(19) C2 0.012(7) 0.025(8) 0.020(3) 0.004(4) 0.004(4) 0.009(6) C4 0.014(4) 0.019(6) 0.022(8) -0.001(5) 0.003(5) 0.002(4) C5 0.036(9) 0.014(4) 0.027(7) 0.006(5) 0.011(8) 0.007(5) C6 0.028(10) 0.027(7) 0.035(11) 0.015(7) 0.007(8) 0.012(6) C7 0.051(13) 0.047(9) 0.038(12) 0.022(9) 0.017(9) 0.035(10) C8 0.070(15) 0.050(11) 0.034(12) 0.012(10) 0.017(10) 0.039(11) C9 0.055(14) 0.028(10) 0.054(14) 0.008(9) 0.007(10) 0.015(9) C10 0.048(13) 0.034(9) 0.060(14) 0.024(10) 0.019(10) 0.013(10) C11 0.049(13) 0.029(8) 0.057(14) 0.019(9) 0.025(10) 0.013(9) C12 0.026(8) 0.039(10) 0.020(10) 0.005(8) -0.003(6) 0.003(7) C14 0.039(11) 0.036(11) 0.038(12) 0.011(9) 0.006(9) 0.001(8) C15 0.037(12) 0.043(12) 0.038(12) 0.008(9) 0.003(9) 0.009(8) C16 0.037(11) 0.055(13) 0.057(15) 0.029(11) -0.017(10) 0.002(10) C17 0.035(10) 0.064(14) 0.039(13) 0.024(11) -0.011(9) 0.002(9) C19 0.048(10) 0.021(10) 0.033(9) 0.015(8) 0.017(7) 0.002(9) C20 0.073(11) 0.040(13) 0.027(11) 0.006(10) 0.022(8) 0.007(12) C21 0.070(11) 0.048(14) 0.049(10) 0.015(11) 0.038(10) 0.030(12) C22 0.039(12) 0.065(15) 0.051(10) 0.026(11) 0.026(8) 0.024(11) C23 0.036(9) 0.061(14) 0.031(9) 0.027(10) 0.020(7) 0.015(10) C25 0.047(12) 0.028(11) 0.037(12) 0.019(8) 0.015(9) 0.028(9) C27 0.029(10) 0.009(9) 0.050(12) 0.012(8) 0.013(9) -0.001(8) C28 0.045(12) 0.027(11) 0.050(13) 0.023(10) 0.014(10) 0.020(9) C31 0.026(10) 0.019(8) 0.030(7) 0.005(6) 0.002(7) 0.017(7) C32 0.019(10) 0.039(10) 0.035(10) -0.003(9) 0.010(8) 0.001(8) C33 0.029(11) 0.038(9) 0.035(9) -0.014(9) 0.002(9) 0.008(8) C35 0.024(10) 0.024(9) 0.036(9) 0.005(7) 0.010(8) 0.002(8) C37 0.028(8) 0.013(9) 0.029(9) 0.009(8) 0.011(7) 0.005(8) C38 0.023(10) 0.021(10) 0.039(10) 0.012(8) 0.006(8) 0.008(8) C40 0.025(10) 0.033(11) 0.032(10) 0.004(9) 0.015(8) 0.008(9) C41 0.013(9) 0.028(11) 0.032(9) 0.002(8) 0.006(7) 0.001(8) C44 0.013(9) 0.017(9) 0.040(11) 0.008(8) 0.015(7) 0.000(7) C45 0.034(9) 0.021(10) 0.038(12) 0.011(8) 0.009(8) -0.008(8) C46 0.028(9) 0.018(9) 0.041(12) 0.013(8) 0.012(7) 0.004(7) C47 0.017(8) 0.020(9) 0.027(10) 0.009(7) 0.010(8) 0.009(6) C48 0.021(9) 0.026(7) 0.019(9) 0.014(7) 0.010(7) 0.012(7) C49 0.020(9) 0.025(9) 0.029(11) 0.007(8) 0.010(7) 0.005(7) C50 0.031(11) 0.035(11) 0.044(12) 0.013(9) 0.018(9) 0.016(8) C52 0.039(11) 0.027(8) 0.036(12) 0.015(9) 0.013(9) 0.012(8) C53 0.027(10) 0.025(7) 0.023(10) 0.007(8) 0.009(8) 0.006(7) C55 0.020(8) 0.016(9) 0.030(8) 0.009(8) 0.004(6) -0.003(8) C56 0.016(9) 0.028(11) 0.036(9) 0.003(9) -0.001(6) 0.009(8) C57 0.032(8) 0.024(10) 0.025(8) 0.003(8) -0.003(8) -0.001(9) C58 0.039(10) 0.035(11) 0.017(9) 0.005(9) 0.011(7) 0.005(9) C59 0.030(9) 0.020(10) 0.024(7) 0.009(8) 0.009(6) -0.005(8) C61 0.034(11) 0.015(9) 0.035(8) 0.013(8) 0.016(7) 0.004(8) C62 0.036(8) 0.015(10) 0.038(9) 0.008(8) 0.019(8) 0.004(8) C63 0.046(10) 0.026(11) 0.035(11) 0.009(9) 0.013(7) 0.003(9) C64 0.026(9) 0.027(11) 0.039(12) 0.011(9) 0.001(8) 0.001(9) C69 0.024(10) 0.018(9) 0.054(13) 0.015(8) 0.012(9) 0.009(8) C70 0.008(9) 0.018(8) 0.049(12) 0.012(8) 0.010(8) -0.001(7) C72 0.021(7) 0.016(9) 0.029(10) 0.001(8) 0.006(8) 0.002(6) C75 0.025(11) 0.050(13) 0.036(12) 0.000(10) 0.011(9) 0.012(9) C76 0.020(10) 0.037(11) 0.052(13) -0.001(10) 0.004(9) 0.013(8) C79 0.031(11) 0.028(8) 0.031(11) 0.010(7) 0.011(8) 0.020(8) C80 0.040(10) 0.023(9) 0.043(12) 0.017(8) 0.017(8) 0.016(8) C81 0.036(10) 0.013(9) 0.052(13) 0.006(8) 0.023(8) 0.012(7) C82 0.017(9) 0.016(9) 0.052(12) 0.003(9) 0.021(8) 0.001(7) C84 0.020(9) 0.024(9) 0.030(8) 0.013(6) 0.008(8) 0.013(7) C85 0.020(10) 0.025(8) 0.034(9) 0.009(7) 0.006(8) 0.003(7) C86 0.018(11) 0.055(11) 0.050(12) 0.018(8) 0.017(9) 0.000(9) C87 0.021(10) 0.062(12) 0.033(10) 0.023(8) 0.015(9) 0.014(9) C88 0.023(10) 0.051(10) 0.030(9) 0.009(8) 0.007(8) 0.016(8) C89 0.021(10) 0.022(8) 0.027(9) 0.015(6) -0.001(7) 0.004(7) C91 0.025(8) 0.040(11) 0.030(11) 0.012(8) 0.014(8) 0.015(8) C92 0.031(9) 0.054(13) 0.030(11) 0.012(9) 0.006(9) 0.009(9) C93 0.016(9) 0.029(11) 0.049(12) 0.005(9) 0.002(7) 0.003(8) C94 0.012(8) 0.025(10) 0.047(11) 0.016(8) 0.017(7) 0.000(7) C95 0.007(7) 0.020(9) 0.043(11) 0.013(8) 0.010(7) 0.006(7) C96 0.046(12) 0.059(12) 0.077(16) 0.015(11) 0.015(12) 0.022(10) C97 0.043(11) 0.063(14) 0.061(15) 0.014(12) 0.004(11) 0.013(9) C98 0.067(13) 0.063(13) 0.047(14) 0.010(10) 0.018(11) -0.012(11) C99 0.054(11) 0.061(13) 0.056(15) 0.003(11) 0.014(11) 0.016(11) C104 0.088(18) 0.062(16) 0.072(16) 0.038(13) 0.046(14) 0.024(13) C105 0.09(2) 0.062(19) 0.065(18) 0.015(15) 0.021(16) 0.035(17) C106 0.08(2) 0.054(19) 0.10(2) 0.021(17) 0.010(17) 0.019(15) C109 0.10(3) 0.11(3) 0.07(2) 0.032(19) 0.050(19) 0.05(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 P4 2.292(5) . ? Au1 Pt3 2.7188(10) . ? Au1 Ni4 2.7792(11) . ? Au1 Au2 3.0439(11) . ? Au1 Pt1 3.1572(10) . ? Au2 P5 2.287(5) . ? Au2 Pt3 2.7217(10) . ? Au2 Ni4 2.7407(11) . ? Ni4 C5 1.844(19) . ? Ni4 C2 2.062(19) . ? Ni4 C4 2.105(18) . ? Ni4 Pt1 2.7091(11) . ? Ni4 Pt2 2.7127(10) . ? Ni4 Pt3 2.9414(11) . ? Pt1 C1 2.017(17) . ? Pt1 C2 2.069(19) . ? Pt1 P1 2.249(5) . ? Pt1 Pt3 2.6917(10) . ? Pt2 C4 2.007(19) . ? Pt2 C3 2.016(18) . ? Pt2 P2 2.245(5) . ? Pt2 Pt3 2.7295(10) . ? Pt3 C3 2.078(18) . ? Pt3 C1 2.105(17) . ? Pt3 P3 2.255(5) . ? O1 C1 1.18(2) . ? O2 C2 1.16(2) . ? O3 C3 1.18(2) . ? O4 C4 1.17(2) . ? O5 C5 1.14(2) . ? O6 C107 1.24(2) . ? O6 C104 1.43(3) . ? O7 C96 1.361(19) . ? O7 C99 1.428(19) . ? O8 C100 1.43(4) . ? O8 C103 1.52(4) . ? P1 C6 1.837(6) . ? P1 C12 1.839(6) . ? P1 C18 1.843(6) . ? P2 C30 1.833(6) . ? P2 C36 1.834(5) . ? P2 C24 1.850(6) . ? P3 C42 1.858(5) . ? P3 C54 1.861(5) . ? P3 C48 1.861(5) . ? P4 C66 1.812(6) . ? P4 C72 1.820(6) . ? P4 C60 1.828(6) . ? P5 C78 1.823(6) . ? P5 C90 1.834(6) . ? P5 C84 1.842(5) . ? C6 C7 1.3900 . ? C6 C11 1.3900 . ? C7 C8 1.3900 . ? C8 C9 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C12 C13 1.3900 . ? C12 C17 1.3900 . ? C13 C14 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C18 C19 1.3900 . ? C18 C23 1.3900 . ? C19 C20 1.3900 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C24 C25 1.3900 . ? C24 C29 1.3900 . ? C25 C26 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C30 C31 1.3900 . ? C30 C35 1.3900 . ? C31 C32 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C36 C37 1.3900 . ? C36 C41 1.3900 . ? C37 C38 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C42 C43 1.3900 . ? C42 C47 1.3900 . ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C48 C49 1.3900 . ? C48 C53 1.3900 . ? C49 C50 1.3900 . ? C50 C51 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C54 C55 1.3900 . ? C54 C59 1.3900 . ? C55 C56 1.3900 . ? C56 C57 1.3900 . ? C57 C58 1.3900 . ? C58 C59 1.3900 . ? C60 C61 1.3900 . ? C60 C65 1.3900 . ? C61 C62 1.3900 . ? C62 C63 1.3900 . ? C63 C64 1.3900 . ? C64 C65 1.3900 . ? C66 C67 1.3900 . ? C66 C71 1.3900 . ? C67 C68 1.3900 . ? C68 C69 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C72 C73 1.3900 . ? C72 C77 1.3900 . ? C73 C74 1.3900 . ? C74 C75 1.3900 . ? C75 C76 1.3900 . ? C76 C77 1.3900 . ? C78 C79 1.3900 . ? C78 C83 1.3900 . ? C79 C80 1.3900 . ? C80 C81 1.3900 . ? C81 C82 1.3900 . ? C82 C83 1.3900 . ? C84 C89 1.3900 . ? C84 C85 1.3900 . ? C85 C86 1.3900 . ? C86 C87 1.3900 . ? C87 C88 1.3900 . ? C88 C89 1.3900 . ? C90 C91 1.3900 . ? C90 C95 1.3900 . ? C91 C92 1.3900 . ? C92 C93 1.3900 . ? C93 C94 1.3900 . ? C94 C95 1.3900 . ? C96 C97 1.5259 . ? C97 C98 1.5121 . ? C98 C99 1.4556 . ? C100 C101 1.2493 . ? C101 C102 1.5208 . ? C102 C103 1.3948 . ? C104 C106 1.4883 . ? C104 C105 1.5223 . ? C107 C109 1.3869 . ? C107 C108 1.4867 . ? 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 P4 Au1 Pt3 165.74(13) . . ? P4 Au1 Ni4 129.48(13) . . ? Pt3 Au1 Ni4 64.68(3) . . ? P4 Au1 Au2 130.44(13) . . ? Pt3 Au1 Au2 56.02(2) . . ? Ni4 Au1 Au2 55.93(3) . . ? P4 Au1 Pt1 130.05(13) . . ? Pt3 Au1 Pt1 53.90(2) . . ? Ni4 Au1 Pt1 53.85(2) . . ? Au2 Au1 Pt1 94.28(3) . . ? P5 Au2 Pt3 157.08(13) . . ? P5 Au2 Ni4 133.78(13) . . ? Pt3 Au2 Ni4 65.16(3) . . ? P5 Au2 Au1 141.12(13) . . ? Pt3 Au2 Au1 55.93(2) . . ? Ni4 Au2 Au1 57.14(3) . . ? C5 Ni4 C2 102.3(8) . . ? C5 Ni4 C4 100.2(8) . . ? C2 Ni4 C4 96.6(7) . . ? C5 Ni4 Pt1 145.7(7) . . ? C2 Ni4 Pt1 49.1(5) . . ? C4 Ni4 Pt1 101.6(5) . . ? C5 Ni4 Pt2 138.5(7) . . ? C2 Ni4 Pt2 105.9(5) . . ? C4 Ni4 Pt2 47.2(5) . . ? Pt1 Ni4 Pt2 74.67(3) . . ? C5 Ni4 Au2 87.1(6) . . ? C2 Ni4 Au2 156.3(5) . . ? C4 Ni4 Au2 103.1(5) . . ? Pt1 Ni4 Au2 113.07(4) . . ? Pt2 Ni4 Au2 79.06(3) . . ? C5 Ni4 Au1 95.2(6) . . ? C2 Ni4 Au1 90.4(5) . . ? C4 Ni4 Au1 161.3(5) . . ? Pt1 Ni4 Au1 70.22(3) . . ? Pt2 Ni4 Au1 114.22(4) . . ? Au2 Ni4 Au1 66.93(3) . . ? C5 Ni4 Pt3 140.0(6) . . ? C2 Ni4 Pt3 105.4(5) . . ? C4 Ni4 Pt3 104.7(5) . . ? Pt1 Ni4 Pt3 56.72(3) . . ? Pt2 Ni4 Pt3 57.56(3) . . ? Au2 Ni4 Pt3 57.11(3) . . ? Au1 Ni4 Pt3 56.67(2) . . ? C1 Pt1 C2 163.8(7) . . ? C1 Pt1 P1 105.0(5) . . ? C2 Pt1 P1 90.4(5) . . ? C1 Pt1 Pt3 50.7(5) . . ? C2 Pt1 Pt3 114.4(5) . . ? P1 Pt1 Pt3 154.99(14) . . ? C1 Pt1 Ni4 116.7(5) . . ? C2 Pt1 Ni4 48.9(5) . . ? P1 Pt1 Ni4 137.89(14) . . ? Pt3 Pt1 Ni4 66.00(3) . . ? C1 Pt1 Au1 84.7(5) . . ? C2 Pt1 Au1 80.3(5) . . ? P1 Pt1 Au1 138.50(13) . . ? Pt3 Pt1 Au1 54.70(2) . . ? Ni4 Pt1 Au1 55.93(3) . . ? C4 Pt2 C3 164.4(8) . . ? C4 Pt2 P2 99.6(5) . . ? C3 Pt2 P2 95.9(5) . . ? C4 Pt2 Ni4 50.3(5) . . ? C3 Pt2 Ni4 114.6(5) . . ? P2 Pt2 Ni4 148.59(13) . . ? C4 Pt2 Pt3 115.7(5) . . ? C3 Pt2 Pt3 49.2(5) . . ? P2 Pt2 Pt3 143.96(13) . . ? Ni4 Pt2 Pt3 65.43(3) . . ? C3 Pt3 C1 90.2(7) . . ? C3 Pt3 P3 97.2(5) . . ? C1 Pt3 P3 106.1(5) . . ? C3 Pt3 Pt1 101.0(5) . . ? C1 Pt3 Pt1 47.8(5) . . ? P3 Pt3 Pt1 147.68(13) . . ? C3 Pt3 Au1 162.8(5) . . ? C1 Pt3 Au1 95.2(5) . . ? P3 Pt3 Au1 96.93(12) . . ? Pt1 Pt3 Au1 71.40(3) . . ? C3 Pt3 Au2 103.0(5) . . ? C1 Pt3 Au2 160.3(5) . . ? P3 Pt3 Au2 86.99(13) . . ? Pt1 Pt3 Au2 114.24(3) . . ? Au1 Pt3 Au2 68.04(3) . . ? C3 Pt3 Pt2 47.2(5) . . ? C1 Pt3 Pt2 100.2(5) . . ? P3 Pt3 Pt2 135.68(13) . . ? Pt1 Pt3 Pt2 74.68(3) . . ? Au1 Pt3 Pt2 115.66(3) . . ? Au2 Pt3 Pt2 79.10(3) . . ? C3 Pt3 Ni4 104.2(5) . . ? C1 Pt3 Ni4 105.1(5) . . ? P3 Pt3 Ni4 141.81(13) . . ? Pt1 Pt3 Ni4 57.29(3) . . ? Au1 Pt3 Ni4 58.66(3) . . ? Au2 Pt3 Ni4 57.73(3) . . ? Pt2 Pt3 Ni4 57.01(3) . . ? C107 O6 C104 119.8(19) . . ? C96 O7 C99 109.4(12) . . ? C100 O8 C103 102(3) . . ? C6 P1 C12 102.9(3) . . ? C6 P1 C18 101.9(3) . . ? C12 P1 C18 105.6(3) . . ? C6 P1 Pt1 121.9(3) . . ? C12 P1 Pt1 112.2(2) . . ? C18 P1 Pt1 110.7(3) . . ? C30 P2 C36 103.7(3) . . ? C30 P2 C24 103.1(3) . . ? C36 P2 C24 104.6(3) . . ? C30 P2 Pt2 114.9(2) . . ? C36 P2 Pt2 118.8(3) . . ? C24 P2 Pt2 110.0(2) . . ? C42 P3 C54 102.6(3) . . ? C42 P3 C48 101.5(2) . . ? C54 P3 C48 98.5(2) . . ? C42 P3 Pt3 117.8(2) . . ? C54 P3 Pt3 115.8(2) . . ? C48 P3 Pt3 117.5(2) . . ? C66 P4 C72 104.0(3) . . ? C66 P4 C60 103.8(3) . . ? C72 P4 C60 104.2(3) . . ? C66 P4 Au1 111.9(3) . . ? C72 P4 Au1 119.3(3) . . ? C60 P4 Au1 112.2(2) . . ? C78 P5 C90 105.8(3) . . ? C78 P5 C84 102.7(3) . . ? C90 P5 C84 103.1(3) . . ? C78 P5 Au2 113.4(2) . . ? C90 P5 Au2 112.0(2) . . ? C84 P5 Au2 118.5(3) . . ? O1 C1 Pt1 143.7(14) . . ? O1 C1 Pt3 134.8(14) . . ? Pt1 C1 Pt3 81.5(6) . . ? O2 C2 Ni4 135.8(15) . . ? O2 C2 Pt1 141.6(15) . . ? Ni4 C2 Pt1 82.0(7) . . ? O3 C3 Pt2 142.6(15) . . ? O3 C3 Pt3 133.7(14) . . ? Pt2 C3 Pt3 83.6(7) . . ? O4 C4 Pt2 147.0(15) . . ? O4 C4 Ni4 130.4(14) . . ? Pt2 C4 Ni4 82.5(7) . . ? O5 C5 Ni4 178.7(19) . . ? C7 C6 C11 120.0 . . ? C7 C6 P1 118.34(18) . . ? C11 C6 P1 121.64(18) . . ? C8 C7 C6 120.0 . . ? C9 C8 C7 120.0 . . ? C10 C9 C8 120.0 . . ? C9 C10 C11 120.0 . . ? C10 C11 C6 120.0 . . ? C13 C12 C17 120.0 . . ? C13 C12 P1 118.70(17) . . ? C17 C12 P1 121.31(17) . . ? C12 C13 C14 120.0 . . ? C15 C14 C13 120.0 . . ? C14 C15 C16 120.0 . . ? C17 C16 C15 120.0 . . ? C16 C17 C12 120.0 . . ? C19 C18 C23 120.0 . . ? C19 C18 P1 123.79(18) . . ? C23 C18 P1 116.21(18) . . ? C18 C19 C20 120.0 . . ? C19 C20 C21 120.0 . . ? C22 C21 C20 120.0 . . ? C21 C22 C23 120.0 . . ? C22 C23 C18 120.0 . . ? C25 C24 C29 120.0 . . ? C25 C24 P2 116.10(17) . . ? C29 C24 P2 123.82(17) . . ? C24 C25 C26 120.0 . . ? C27 C26 C25 120.0 . . ? C28 C27 C26 120.0 . . ? C27 C28 C29 120.0 . . ? C28 C29 C24 120.0 . . ? C31 C30 C35 120.0 . . ? C31 C30 P2 116.64(17) . . ? C35 C30 P2 123.20(17) . . ? C30 C31 C32 120.0 . . ? C33 C32 C31 120.0 . . ? C32 C33 C34 120.0 . . ? C33 C34 C35 120.0 . . ? C34 C35 C30 120.0 . . ? C37 C36 C41 120.0 . . ? C37 C36 P2 121.10(18) . . ? C41 C36 P2 118.90(18) . . ? C36 C37 C38 120.0 . . ? C39 C38 C37 120.0 . . ? C38 C39 C40 120.0 . . ? C41 C40 C39 120.0 . . ? C40 C41 C36 120.0 . . ? C43 C42 C47 120.0 . . ? C43 C42 P3 117.62(17) . . ? C47 C42 P3 122.33(17) . . ? C42 C43 C44 120.0 . . ? C43 C44 C45 120.0 . . ? C46 C45 C44 120.0 . . ? C45 C46 C47 120.0 . . ? C42 C47 C46 120.0 . . ? C49 C48 C53 120.0 . . ? C49 C48 P3 123.65(16) . . ? C53 C48 P3 116.21(16) . . ? C50 C49 C48 120.0 . . ? C49 C50 C51 120.0 . . ? C52 C51 C50 120.0 . . ? C51 C52 C53 120.0 . . ? C52 C53 C48 120.0 . . ? C55 C54 C59 120.0 . . ? C55 C54 P3 120.38(16) . . ? C59 C54 P3 119.60(16) . . ? C56 C55 C54 120.0 . . ? C57 C56 C55 120.0 . . ? C56 C57 C58 120.0 . . ? C59 C58 C57 120.0 . . ? C58 C59 C54 120.0 . . ? C61 C60 C65 120.0 . . ? C61 C60 P4 118.20(17) . . ? C65 C60 P4 121.79(17) . . ? C60 C61 C62 120.0 . . ? C63 C62 C61 120.0 . . ? C62 C63 C64 120.0 . . ? C65 C64 C63 120.0 . . ? C64 C65 C60 120.0 . . ? C67 C66 C71 120.0 . . ? C67 C66 P4 123.17(18) . . ? C71 C66 P4 116.81(18) . . ? C68 C67 C66 120.0 . . ? C67 C68 C69 120.0 . . ? C70 C69 C68 120.0 . . ? C71 C70 C69 120.0 . . ? C70 C71 C66 120.0 . . ? C73 C72 C77 120.0 . . ? C73 C72 P4 124.38(17) . . ? C77 C72 P4 115.62(17) . . ? C72 C73 C74 120.0 . . ? C73 C74 C75 120.0 . . ? C76 C75 C74 120.0 . . ? C75 C76 C77 120.0 . . ? C76 C77 C72 120.0 . . ? C79 C78 C83 120.0 . . ? C79 C78 P5 122.95(17) . . ? C83 C78 P5 116.80(17) . . ? C78 C79 C80 120.0 . . ? C81 C80 C79 120.0 . . ? C80 C81 C82 120.0 . . ? C83 C82 C81 120.0 . . ? C82 C83 C78 120.0 . . ? C89 C84 C85 120.0 . . ? C89 C84 P5 118.18(17) . . ? C85 C84 P5 121.67(17) . . ? C86 C85 C84 120.0 . . ? C85 C86 C87 120.0 . . ? C88 C87 C86 120.0 . . ? C87 C88 C89 120.0 . . ? C84 C89 C88 120.0 . . ? C91 C90 C95 120.0 . . ? C91 C90 P5 121.99(17) . . ? C95 C90 P5 118.00(17) . . ? C90 C91 C92 120.0 . . ? C91 C92 C93 120.0 . . ? C94 C93 C92 120.0 . . ? C93 C94 C95 120.0 . . ? C94 C95 C90 120.0 . . ? O7 C96 C97 108.9(8) . . ? C98 C97 C96 97.7 . . ? C99 C98 C97 106.3 . . ? O7 C99 C98 106.1(7) . . ? C101 C100 O8 114.2(17) . . ? C100 C101 C102 106.4 . . ? C103 C102 C101 107.4 . . ? C102 C103 O8 105.0(16) . . ? O6 C104 C106 111.9(10) . . ? O6 C104 C105 103.9(10) . . ? C106 C104 C105 111.9 . . ? O6 C107 C109 137.8(12) . . ? O6 C107 C108 108.5(12) . . ? C109 C107 C108 113.6 . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 23.28 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 4.750 _refine_diff_density_min -3.284 _refine_diff_density_rms 0.459 # Attachment '1d.txt' data_dahl249 _database_code_depnum_ccdc_archive 'CCDC 287145' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; Pt3Pt(1-x)Ni(x)Au2(PPh3)5(CO)5 (Crystal 1D) x = 0.79 ; _chemical_formula_sum 'C95 H75 Au2 Ni0.79 O5 P5 Pt3.21' _chemical_formula_weight 2517.95 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.8759(3) _cell_length_b 13.4323(4) _cell_length_c 27.0507(7) _cell_angle_alpha 87.8590(10) _cell_angle_beta 88.8060(10) _cell_angle_gamma 74.1970(10) _cell_volume 4498.2(2) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour red/orange _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.859 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2381 _exptl_absorpt_coefficient_mu 8.522 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.1544 _exptl_absorpt_correction_T_max 0.3817 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 43581 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_sigmaI/netI 0.0556 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 28.30 _reflns_number_total 21991 _reflns_number_gt 16518 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. ; _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^)+(0.0816P)^2^+49.8584P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21991 _refine_ls_number_parameters 737 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0715 _refine_ls_R_factor_gt 0.0460 _refine_ls_wR_factor_ref 0.1570 _refine_ls_wR_factor_gt 0.1357 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.001 _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 0.24949(3) 0.05959(3) 0.300849(13) 0.01931(9) Uani 1 1 d . . . Au2 Au 0.43196(3) 0.07517(3) 0.231469(13) 0.01873(9) Uani 1 1 d . A . Ni1 Ni 0.22074(7) 0.12081(6) 0.20477(3) 0.02099(17) Uani 0.79 1 d P A 2 O1 O 0.3775(6) 0.4249(5) 0.2417(3) 0.0256(15) Uani 1 1 d . . . O2 O 0.1408(5) 0.4204(5) 0.3246(3) 0.0211(14) Uani 1 1 d . . . O3 O 0.2651(7) 0.1316(6) 0.0998(3) 0.0323(17) Uani 1 1 d . . . O4 O -0.0008(6) 0.1642(6) 0.1722(3) 0.0351(19) Uani 1 1 d . . . O5 O 0.2253(9) -0.0885(7) 0.1855(3) 0.053(3) Uani 1 1 d . A . P1 P 0.1911(2) -0.05408(18) 0.35245(9) 0.0191(5) Uani 1 1 d . A . P2 P 0.5759(2) -0.05477(19) 0.20531(9) 0.0204(5) Uani 1 1 d . . . P3 P 0.3090(2) 0.36826(19) 0.10798(10) 0.0217(5) Uani 1 1 d . A . P4 P -0.06913(19) 0.40456(18) 0.24754(9) 0.0184(5) Uani 1 1 d . A . P5 P 0.38448(19) 0.22332(18) 0.34933(9) 0.0178(5) Uani 1 1 d . . . Pt1 Pt 0.22074(7) 0.12081(6) 0.20477(3) 0.02099(17) Uani 0.21 1 d P A 1 Pt2 Pt 0.08979(3) 0.28178(3) 0.247408(13) 0.01679(8) Uani 1 1 d . . . Pt3 Pt 0.30184(3) 0.27559(3) 0.178608(13) 0.01734(8) Uani 1 1 d . . . Pt4 Pt 0.29778(3) 0.23923(2) 0.276309(13) 0.01519(8) Uani 1 1 d . A . C1 C 0.3461(7) 0.3541(7) 0.2331(3) 0.0191(18) Uani 1 1 d . A . C2 C 0.1594(7) 0.3509(7) 0.2979(4) 0.0204(19) Uani 1 1 d . A . C3 C 0.2619(7) 0.1635(7) 0.1393(4) 0.022(2) Uani 1 1 d . A . C4 C 0.0618(8) 0.1865(8) 0.1974(4) 0.026(2) Uani 1 1 d . A . C5 C 0.2260(9) -0.0063(9) 0.1952(4) 0.033(3) Uani 1 1 d . . . C6 C 0.26971(13) -0.10775(11) 0.40806(6) 0.023(2) Uani 1 1 d G . . C7 C 0.27004(14) -0.04263(13) 0.44676(5) 0.031(2) Uani 1 1 d G A . H7 H 0.2299 0.0281 0.4443 0.037 Uiso 1 1 calc R . . C8 C 0.32910(15) -0.08094(14) 0.48907(5) 0.042(3) Uani 1 1 d G A . H8 H 0.3293 -0.0364 0.5155 0.051 Uiso 1 1 calc R . . C9 C 0.38782(16) -0.18437(14) 0.49268(6) 0.055(4) Uani 1 1 d G A . H9 H 0.4282 -0.2106 0.5216 0.066 Uiso 1 1 calc R . . C10 C 0.38749(16) -0.24949(13) 0.45397(6) 0.056(4) Uani 1 1 d G A . H10 H 0.4276 -0.3202 0.4564 0.067 Uiso 1 1 calc R . . C11 C 0.32843(14) -0.21118(11) 0.41166(6) 0.044(3) Uani 1 1 d G A . H11 H 0.3282 -0.2557 0.3852 0.052 Uiso 1 1 calc R . . C12 C 0.18121(13) -0.17188(10) 0.32330(7) 0.024(2) Uani 1 1 d G A . C13 C 0.26092(14) -0.21477(9) 0.28884(7) 0.029(2) Uani 1 1 d G A . H13 H 0.3115 -0.1783 0.2782 0.035 Uiso 1 1 calc R . . C14 C 0.26658(15) -0.31096(9) 0.26997(7) 0.037(3) Uani 1 1 d G A . H14 H 0.3211 -0.3403 0.2464 0.045 Uiso 1 1 calc R . . C15 C 0.19254(17) -0.36428(10) 0.28555(8) 0.035(3) Uani 1 1 d G A . H15 H 0.1964 -0.4300 0.2727 0.042 Uiso 1 1 calc R . . C16 C 0.11283(16) -0.32140(11) 0.32001(8) 0.035(3) Uani 1 1 d G A . H16 H 0.0622 -0.3578 0.3307 0.042 Uiso 1 1 calc R . . C17 C 0.10716(15) -0.22520(11) 0.33888(7) 0.030(2) Uani 1 1 d G A . H17 H 0.0527 -0.1959 0.3624 0.035 Uiso 1 1 calc R . . C18 C 0.05657(12) 0.00736(12) 0.37727(6) 0.0202(19) Uani 1 1 d G A . C19 C 0.02023(13) -0.02540(14) 0.42210(6) 0.030(2) Uani 1 1 d G A . H19 H 0.0658 -0.0810 0.4408 0.036 Uiso 1 1 calc R . . C20 C -0.08273(14) 0.02313(15) 0.43957(7) 0.038(3) Uani 1 1 d G A . H20 H -0.1076 0.0007 0.4702 0.046 Uiso 1 1 calc R . . C21 C -0.14936(12) 0.10442(15) 0.41220(7) 0.038(3) Uani 1 1 d G A . H21 H -0.2197 0.1376 0.4241 0.045 Uiso 1 1 calc R . . C22 C -0.11302(11) 0.13719(13) 0.36737(7) 0.030(2) Uani 1 1 d G A . H22 H -0.1586 0.1927 0.3487 0.036 Uiso 1 1 calc R . . C23 C -0.01005(11) 0.08866(12) 0.34990(6) 0.024(2) Uani 1 1 d G A . H23 H 0.0148 0.1110 0.3193 0.028 Uiso 1 1 calc R . . C24 C 0.58414(13) -0.07243(12) 0.13820(6) 0.029(2) Uani 1 1 d G A . C25 C 0.68085(14) -0.09270(14) 0.11168(6) 0.030(2) Uani 1 1 d G A . H25 H 0.7462 -0.0954 0.1281 0.036 Uiso 1 1 calc R . . C26 C 0.68199(16) -0.10898(15) 0.06121(6) 0.040(3) Uani 1 1 d G A . H26 H 0.7481 -0.1228 0.0431 0.048 Uiso 1 1 calc R . . C27 C 0.58641(17) -0.10499(15) 0.03725(6) 0.046(3) Uani 1 1 d G A . H27 H 0.5872 -0.1161 0.0028 0.055 Uiso 1 1 calc R . . C28 C 0.48970(16) -0.08472(14) 0.06377(5) 0.048(3) Uani 1 1 d G A . H28 H 0.4244 -0.0820 0.0474 0.057 Uiso 1 1 calc R . . C29 C 0.48856(14) -0.06844(12) 0.11424(5) 0.036(3) Uani 1 1 d G A . H29 H 0.4225 -0.0546 0.1324 0.043 Uiso 1 1 calc R . . C30 C 0.71045(10) -0.04676(13) 0.22088(6) 0.024(2) Uani 1 1 d G A . C31 C 0.79448(11) -0.13352(13) 0.23278(7) 0.027(2) Uani 1 1 d G A . H31 H 0.7824 -0.2003 0.2340 0.033 Uiso 1 1 calc R . . C32 C 0.89614(10) -0.12261(15) 0.24288(8) 0.033(3) Uani 1 1 d G A . H32 H 0.9536 -0.1819 0.2510 0.040 Uiso 1 1 calc R . . C33 C 0.91379(10) -0.02494(16) 0.24107(8) 0.035(3) Uani 1 1 d G A . H33 H 0.9833 -0.0175 0.2480 0.043 Uiso 1 1 calc R . . C34 C 0.82976(10) 0.06182(15) 0.22916(7) 0.037(3) Uani 1 1 d G A . H34 H 0.8418 0.1286 0.2279 0.044 Uiso 1 1 calc R . . C35 C 0.72809(10) 0.05091(13) 0.21907(7) 0.029(2) Uani 1 1 d G A . H35 H 0.6707 0.1102 0.2109 0.035 Uiso 1 1 calc R . . C36 C 0.56847(12) -0.18037(10) 0.23115(6) 0.0216(19) Uani 1 1 d G A . C37 C 0.58493(14) -0.26770(10) 0.20284(7) 0.027(2) Uani 1 1 d G A . H37 H 0.5995 -0.2633 0.1684 0.033 Uiso 1 1 calc R . . C38 C 0.58002(15) -0.36142(10) 0.22496(8) 0.034(3) Uani 1 1 d G A . H38 H 0.5913 -0.4211 0.2056 0.041 Uiso 1 1 calc R . . C39 C 0.55866(15) -0.36781(9) 0.27538(8) 0.035(3) Uani 1 1 d G A . H39 H 0.5553 -0.4319 0.2905 0.043 Uiso 1 1 calc R . . C40 C 0.54221(13) -0.28048(10) 0.30369(7) 0.036(3) Uani 1 1 d G A . H40 H 0.5276 -0.2849 0.3382 0.043 Uiso 1 1 calc R . . C41 C 0.54711(12) -0.18677(10) 0.28157(6) 0.029(2) Uani 1 1 d G A . H41 H 0.5359 -0.1271 0.3009 0.035 Uiso 1 1 calc R . . C42 C 0.43350(14) 0.31860(13) 0.07222(5) 0.031(2) Uani 1 1 d G A . C43 C 0.50115(14) 0.22208(13) 0.08552(5) 0.025(2) Uani 1 1 d G A . H43 H 0.4825 0.1834 0.1127 0.030 Uiso 1 1 calc R . . C44 C 0.59611(15) 0.18222(15) 0.05899(6) 0.033(2) Uani 1 1 d G A . H44 H 0.6423 0.1163 0.0681 0.039 Uiso 1 1 calc R . . C45 C 0.62342(16) 0.23887(17) 0.01916(6) 0.043(3) Uani 1 1 d G A . H45 H 0.6883 0.2116 0.0010 0.052 Uiso 1 1 calc R . . C46 C 0.55577(17) 0.33539(17) 0.00586(6) 0.075(6) Uani 1 1 d G A . H46 H 0.5744 0.3741 -0.0214 0.090 Uiso 1 1 calc R . . C47 C 0.46081(16) 0.37526(15) 0.03239(6) 0.057(4) Uani 1 1 d G A . H47 H 0.4146 0.4412 0.0233 0.068 Uiso 1 1 calc R . . C48 C 0.19581(15) 0.36372(13) 0.06849(5) 0.029(2) Uani 1 1 d G A . C49 C 0.20796(16) 0.33442(15) 0.01951(5) 0.055(4) Uani 1 1 d G A . H49 H 0.2776 0.3167 0.0044 0.066 Uiso 1 1 calc R . . C50 C 0.11826(17) 0.33099(16) -0.00739(5) 0.077(6) Uani 1 1 d G A . H50 H 0.1266 0.3110 -0.0409 0.093 Uiso 1 1 calc R . . C51 C 0.01641(16) 0.35686(16) 0.01469(5) 0.071(5) Uani 1 1 d G A . H51 H -0.0449 0.3545 -0.0037 0.085 Uiso 1 1 calc R . . C52 C 0.00426(15) 0.38615(14) 0.06368(6) 0.049(3) Uani 1 1 d G A . H52 H -0.0653 0.4038 0.0788 0.058 Uiso 1 1 calc R . . C53 C 0.09396(14) 0.38958(13) 0.09058(5) 0.038(3) Uani 1 1 d G A . H53 H 0.0857 0.4096 0.1241 0.046 Uiso 1 1 calc R . . C54 C 0.29744(15) 0.50810(12) 0.10774(6) 0.023(2) Uani 1 1 d G A . C55 C 0.36757(15) 0.54298(12) 0.13662(7) 0.035(3) Uani 1 1 d G A . H55 H 0.4201 0.4950 0.1561 0.042 Uiso 1 1 calc R . . C56 C 0.36080(17) 0.64801(12) 0.13699(8) 0.043(3) Uani 1 1 d G A . H56 H 0.4087 0.6718 0.1567 0.052 Uiso 1 1 calc R . . C57 C 0.28391(18) 0.71816(12) 0.10849(8) 0.036(3) Uani 1 1 d G A . H57 H 0.2793 0.7899 0.1087 0.043 Uiso 1 1 calc R . . C58 C 0.21378(18) 0.68329(12) 0.07961(7) 0.033(2) Uani 1 1 d G A . H58 H 0.1612 0.7312 0.0601 0.039 Uiso 1 1 calc R . . C59 C 0.22055(16) 0.57826(12) 0.07924(6) 0.029(2) Uani 1 1 d G A . H59 H 0.1726 0.5544 0.0595 0.035 Uiso 1 1 calc R . . C60 C -0.06225(12) 0.51419(11) 0.20564(6) 0.026(2) Uani 1 1 d G A . C61 C 0.03327(13) 0.54358(10) 0.20514(6) 0.029(2) Uani 1 1 d G A . H61 H 0.0921 0.5061 0.2249 0.035 Uiso 1 1 calc R . . C62 C 0.04271(14) 0.62778(10) 0.17569(7) 0.035(3) Uani 1 1 d G A . H62 H 0.1080 0.6479 0.1753 0.042 Uiso 1 1 calc R . . C63 C -0.04337(15) 0.68260(11) 0.14675(7) 0.033(3) Uani 1 1 d G A . H63 H -0.0369 0.7402 0.1266 0.040 Uiso 1 1 calc R . . C64 C -0.13889(14) 0.65322(12) 0.14726(7) 0.038(3) Uani 1 1 d G A . H64 H -0.1977 0.6907 0.1275 0.045 Uiso 1 1 calc R . . C65 C -0.14833(13) 0.56901(12) 0.17670(7) 0.032(2) Uani 1 1 d G A . H65 H -0.2136 0.5489 0.1770 0.039 Uiso 1 1 calc R . . C66 C -0.19150(10) 0.37051(13) 0.22848(7) 0.0206(19) Uani 1 1 d G A . C67 C -0.19971(11) 0.34717(14) 0.17933(7) 0.024(2) Uani 1 1 d G A . H67 H -0.1429 0.3486 0.1566 0.029 Uiso 1 1 calc R . . C68 C -0.29101(11) 0.32175(16) 0.16350(8) 0.032(2) Uani 1 1 d G A . H68 H -0.2966 0.3058 0.1299 0.038 Uiso 1 1 calc R . . C69 C -0.37409(10) 0.31967(17) 0.19683(8) 0.028(2) Uani 1 1 d G A . H69 H -0.4365 0.3023 0.1860 0.034 Uiso 1 1 calc R . . C70 C -0.36589(10) 0.34301(16) 0.24598(8) 0.025(2) Uani 1 1 d G A . H70 H -0.4227 0.3416 0.2688 0.030 Uiso 1 1 calc R . . C71 C -0.27459(10) 0.36843(14) 0.26180(7) 0.0212(19) Uani 1 1 d G A . H71 H -0.2690 0.3844 0.2954 0.025 Uiso 1 1 calc R . . C72 C -0.10962(11) 0.46488(11) 0.30727(6) 0.023(2) Uani 1 1 d G A . C73 C -0.16364(12) 0.56922(12) 0.31057(7) 0.033(2) Uani 1 1 d G A . H73 H -0.1794 0.6119 0.2814 0.039 Uiso 1 1 calc R . . C74 C -0.19463(14) 0.61109(13) 0.35655(8) 0.046(3) Uani 1 1 d G A . H74 H -0.2316 0.6824 0.3588 0.056 Uiso 1 1 calc R . . C75 C -0.17159(14) 0.54860(13) 0.39924(7) 0.040(3) Uani 1 1 d G A . H75 H -0.1928 0.5772 0.4307 0.048 Uiso 1 1 calc R . . C76 C -0.11757(13) 0.44426(13) 0.39594(6) 0.037(3) Uani 1 1 d G A . H76 H -0.1018 0.4016 0.4251 0.044 Uiso 1 1 calc R . . C77 C -0.08658(11) 0.40239(12) 0.34996(6) 0.025(2) Uani 1 1 d G A . H77 H -0.0497 0.3311 0.3477 0.030 Uiso 1 1 calc R . . C78 C 0.29545(12) 0.23449(12) 0.40553(5) 0.025(2) Uani 1 1 d G A . C79 C 0.19125(12) 0.22438(11) 0.40216(5) 0.022(2) Uani 1 1 d G A . H79 H 0.1638 0.2145 0.3709 0.027 Uiso 1 1 calc R . . C80 C 0.12726(13) 0.22871(13) 0.44448(5) 0.029(2) Uani 1 1 d G A . H80 H 0.0560 0.2218 0.4422 0.035 Uiso 1 1 calc R . . C81 C 0.16747(15) 0.24316(15) 0.49016(5) 0.030(2) Uani 1 1 d G A . H81 H 0.1237 0.2461 0.5191 0.037 Uiso 1 1 calc R . . C82 C 0.27167(15) 0.25327(15) 0.49353(5) 0.034(3) Uani 1 1 d G A . H82 H 0.2992 0.2631 0.5247 0.040 Uiso 1 1 calc R . . C83 C 0.33567(14) 0.24893(13) 0.45121(5) 0.026(2) Uani 1 1 d G A . H83 H 0.4069 0.2558 0.4535 0.032 Uiso 1 1 calc R . . C84 C 0.49377(11) 0.10322(11) 0.36191(5) 0.0215(19) Uani 1 1 d G A . C85 C 0.48563(12) 0.03511(12) 0.40083(5) 0.026(2) Uani 1 1 d G A . H85 H 0.4217 0.0478 0.4205 0.031 Uiso 1 1 calc R . . C86 C 0.57108(12) -0.05155(13) 0.41098(6) 0.029(2) Uani 1 1 d G A . H86 H 0.5655 -0.0981 0.4376 0.035 Uiso 1 1 calc R . . C87 C 0.66467(11) -0.07012(13) 0.38220(6) 0.028(2) Uani 1 1 d G A . H87 H 0.7231 -0.1293 0.3891 0.034 Uiso 1 1 calc R . . C88 C 0.67281(10) -0.00202(13) 0.34327(6) 0.029(2) Uani 1 1 d G A . H88 H 0.7368 -0.0147 0.3236 0.035 Uiso 1 1 calc R . . C89 C 0.58736(10) 0.08465(12) 0.33313(6) 0.026(2) Uani 1 1 d G A . H89 H 0.5929 0.1312 0.3065 0.031 Uiso 1 1 calc R . . C90 C 0.45386(12) 0.32379(12) 0.36293(6) 0.0210(19) Uani 1 1 d G A . C91 C 0.39455(13) 0.42619(11) 0.35521(6) 0.027(2) Uani 1 1 d G A . H91 H 0.3237 0.4416 0.3423 0.032 Uiso 1 1 calc R . . C92 C 0.43886(15) 0.50600(12) 0.36646(7) 0.036(3) Uani 1 1 d G A . H92 H 0.3983 0.5760 0.3612 0.044 Uiso 1 1 calc R . . C93 C 0.54249(15) 0.48341(14) 0.38542(7) 0.032(2) Uani 1 1 d G A . H93 H 0.5728 0.5380 0.3931 0.038 Uiso 1 1 calc R . . C94 C 0.60181(14) 0.38100(15) 0.39314(7) 0.028(2) Uani 1 1 d G A . H94 H 0.6726 0.3656 0.4061 0.034 Uiso 1 1 calc R . . C95 C 0.55750(13) 0.30119(13) 0.38190(6) 0.026(2) Uani 1 1 d G A . H95 H 0.5980 0.2312 0.3872 0.031 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 0.02430(19) 0.01592(16) 0.01856(18) 0.00081(13) 0.00056(14) -0.00714(14) Au2 0.01753(17) 0.01615(16) 0.01957(18) -0.00114(13) -0.00089(13) 0.00057(13) Ni1 0.0183(4) 0.0213(4) 0.0207(4) 0.0035(3) 0.0010(3) -0.0014(3) O1 0.027(4) 0.022(3) 0.031(4) -0.001(3) -0.003(3) -0.012(3) O2 0.018(3) 0.018(3) 0.027(4) -0.008(3) 0.000(3) -0.004(3) O3 0.043(5) 0.029(4) 0.027(4) -0.002(3) -0.007(3) -0.011(3) O4 0.030(4) 0.037(4) 0.042(5) -0.019(4) -0.001(4) -0.012(3) O5 0.094(8) 0.026(4) 0.037(5) 0.000(4) 0.003(5) -0.012(5) P1 0.0236(12) 0.0159(11) 0.0187(12) 0.0011(9) -0.0026(9) -0.0068(9) P2 0.0194(12) 0.0190(11) 0.0194(12) -0.0013(9) -0.0010(9) 0.0006(9) P3 0.0266(13) 0.0176(11) 0.0201(12) 0.0025(9) -0.0003(10) -0.0048(10) P4 0.0162(11) 0.0175(11) 0.0212(12) -0.0006(9) 0.0004(9) -0.0041(9) P5 0.0187(11) 0.0159(11) 0.0175(12) 0.0017(9) -0.0003(9) -0.0028(9) Pt1 0.0183(4) 0.0213(4) 0.0207(4) 0.0035(3) 0.0010(3) -0.0014(3) Pt2 0.01506(16) 0.01499(16) 0.02019(18) -0.00162(13) 0.00096(13) -0.00378(13) Pt3 0.01729(17) 0.01569(16) 0.01831(18) 0.00237(13) -0.00068(13) -0.00359(13) Pt4 0.01461(16) 0.01284(15) 0.01703(17) 0.00079(12) -0.00021(12) -0.00207(12) C1 0.014(4) 0.022(5) 0.019(5) 0.002(4) 0.001(3) -0.002(4) C2 0.014(4) 0.023(5) 0.023(5) 0.008(4) -0.003(4) -0.004(4) C3 0.014(4) 0.019(4) 0.036(6) 0.001(4) -0.003(4) -0.007(4) C4 0.026(5) 0.021(5) 0.030(6) -0.005(4) 0.001(4) -0.006(4) C5 0.032(6) 0.041(7) 0.022(5) 0.004(5) 0.005(4) -0.001(5) C6 0.014(4) 0.025(5) 0.028(5) -0.002(4) -0.003(4) -0.005(4) C7 0.034(6) 0.042(6) 0.023(5) -0.001(5) -0.006(4) -0.019(5) C8 0.034(6) 0.071(9) 0.026(6) 0.012(6) -0.009(5) -0.023(6) C9 0.027(6) 0.100(12) 0.035(7) 0.028(8) -0.009(5) -0.014(7) C10 0.039(7) 0.060(9) 0.053(9) 0.023(7) -0.008(6) 0.009(6) C11 0.046(7) 0.042(7) 0.031(6) 0.009(5) -0.007(5) 0.007(6) C12 0.030(5) 0.020(5) 0.023(5) 0.003(4) -0.008(4) -0.010(4) C13 0.035(6) 0.022(5) 0.029(6) 0.003(4) -0.002(5) -0.008(4) C14 0.044(7) 0.028(6) 0.039(7) -0.008(5) -0.006(5) -0.007(5) C15 0.036(6) 0.021(5) 0.047(7) -0.003(5) -0.019(5) -0.005(5) C16 0.036(6) 0.029(6) 0.045(7) 0.007(5) -0.012(5) -0.017(5) C17 0.033(6) 0.024(5) 0.035(6) 0.000(4) -0.006(5) -0.013(4) C18 0.021(5) 0.022(5) 0.019(5) -0.002(4) -0.007(4) -0.007(4) C19 0.027(5) 0.038(6) 0.021(5) 0.006(4) -0.003(4) -0.004(5) C20 0.028(6) 0.055(8) 0.028(6) 0.009(5) 0.000(5) -0.009(5) C21 0.023(5) 0.041(7) 0.043(7) -0.003(5) 0.012(5) 0.001(5) C22 0.031(6) 0.025(5) 0.032(6) 0.005(4) -0.008(5) -0.006(4) C23 0.021(5) 0.026(5) 0.025(5) 0.003(4) -0.001(4) -0.010(4) C24 0.036(6) 0.023(5) 0.020(5) -0.004(4) 0.000(4) 0.007(4) C25 0.039(6) 0.025(5) 0.022(5) 0.000(4) 0.002(4) -0.003(5) C26 0.057(8) 0.031(6) 0.025(6) -0.003(5) 0.001(5) 0.001(5) C27 0.067(9) 0.031(6) 0.026(6) -0.007(5) -0.003(6) 0.009(6) C28 0.055(8) 0.034(7) 0.043(8) -0.007(6) -0.018(6) 0.009(6) C29 0.037(6) 0.029(6) 0.031(6) -0.007(5) 0.001(5) 0.008(5) C30 0.021(5) 0.025(5) 0.022(5) -0.002(4) 0.002(4) -0.002(4) C31 0.028(5) 0.025(5) 0.027(5) 0.000(4) -0.005(4) -0.004(4) C32 0.026(5) 0.039(6) 0.032(6) -0.007(5) -0.012(5) -0.001(5) C33 0.025(6) 0.049(7) 0.032(6) -0.012(5) 0.002(5) -0.008(5) C34 0.033(6) 0.030(6) 0.048(7) -0.006(5) 0.006(5) -0.009(5) C35 0.029(6) 0.026(5) 0.031(6) 0.001(4) 0.007(4) -0.006(4) C36 0.016(4) 0.019(4) 0.027(5) -0.001(4) 0.003(4) -0.001(4) C37 0.022(5) 0.023(5) 0.034(6) 0.002(4) 0.002(4) -0.002(4) C38 0.031(6) 0.022(5) 0.045(7) -0.002(5) 0.002(5) -0.001(4) C39 0.025(6) 0.023(5) 0.053(8) 0.007(5) 0.000(5) 0.002(4) C40 0.033(6) 0.029(6) 0.042(7) 0.007(5) 0.009(5) -0.003(5) C41 0.033(6) 0.027(5) 0.024(5) 0.004(4) -0.001(4) -0.003(4) C42 0.042(6) 0.028(5) 0.024(5) 0.003(4) 0.012(5) -0.010(5) C43 0.023(5) 0.029(5) 0.022(5) 0.002(4) 0.002(4) -0.008(4) C44 0.034(6) 0.026(5) 0.036(6) 0.000(5) 0.005(5) -0.004(5) C45 0.044(7) 0.035(6) 0.045(7) 0.002(5) 0.020(6) -0.002(5) C46 0.099(13) 0.041(8) 0.071(11) 0.021(7) 0.059(10) 0.000(8) C47 0.068(10) 0.035(7) 0.052(9) 0.021(6) 0.031(7) 0.008(6) C48 0.043(6) 0.021(5) 0.020(5) 0.007(4) -0.012(4) -0.007(4) C49 0.058(9) 0.055(9) 0.035(7) -0.009(6) -0.012(6) 0.016(7) C50 0.099(14) 0.066(11) 0.050(10) -0.017(8) -0.043(10) 0.010(10) C51 0.077(12) 0.063(10) 0.067(11) 0.009(8) -0.056(10) -0.008(9) C52 0.036(7) 0.060(9) 0.053(9) 0.012(7) -0.021(6) -0.019(6) C53 0.042(7) 0.047(7) 0.029(6) 0.005(5) -0.011(5) -0.017(6) C54 0.026(5) 0.027(5) 0.018(5) 0.002(4) 0.002(4) -0.011(4) C55 0.042(7) 0.036(6) 0.031(6) 0.011(5) -0.007(5) -0.020(5) C56 0.061(9) 0.039(7) 0.036(7) 0.009(5) -0.016(6) -0.026(6) C57 0.061(8) 0.018(5) 0.029(6) 0.001(4) 0.011(5) -0.013(5) C58 0.036(6) 0.021(5) 0.038(6) 0.008(5) 0.002(5) -0.004(4) C59 0.030(6) 0.023(5) 0.033(6) 0.008(4) -0.003(5) -0.007(4) C60 0.028(5) 0.023(5) 0.024(5) -0.003(4) -0.001(4) -0.004(4) C61 0.035(6) 0.031(5) 0.029(6) 0.003(4) -0.006(5) -0.021(5) C62 0.036(6) 0.034(6) 0.038(7) 0.007(5) -0.002(5) -0.015(5) C63 0.040(7) 0.023(5) 0.033(6) 0.002(4) 0.007(5) -0.004(5) C64 0.022(5) 0.038(6) 0.046(7) 0.015(5) -0.001(5) 0.004(5) C65 0.016(5) 0.035(6) 0.041(7) 0.007(5) 0.003(4) -0.001(4) C66 0.018(4) 0.017(4) 0.027(5) 0.000(4) 0.000(4) -0.005(4) C67 0.022(5) 0.026(5) 0.025(5) -0.005(4) 0.001(4) -0.005(4) C68 0.028(6) 0.034(6) 0.032(6) -0.007(5) -0.003(5) -0.006(5) C69 0.020(5) 0.022(5) 0.044(7) -0.003(4) -0.012(4) -0.005(4) C70 0.015(4) 0.025(5) 0.034(6) 0.002(4) 0.005(4) -0.006(4) C71 0.022(5) 0.016(4) 0.026(5) -0.001(4) -0.003(4) -0.006(4) C72 0.016(4) 0.027(5) 0.028(5) -0.010(4) 0.004(4) -0.007(4) C73 0.028(6) 0.023(5) 0.042(7) -0.010(5) -0.003(5) 0.001(4) C74 0.048(8) 0.038(7) 0.049(8) -0.020(6) 0.006(6) -0.002(6) C75 0.035(6) 0.050(7) 0.033(6) -0.023(6) 0.000(5) -0.006(6) C76 0.037(6) 0.049(7) 0.021(5) -0.003(5) 0.005(5) -0.006(5) C77 0.025(5) 0.026(5) 0.022(5) -0.005(4) 0.005(4) -0.004(4) C78 0.026(5) 0.016(4) 0.028(5) 0.004(4) 0.006(4) 0.003(4) C79 0.021(5) 0.025(5) 0.021(5) 0.000(4) -0.001(4) -0.005(4) C80 0.027(5) 0.028(5) 0.032(6) -0.002(4) 0.011(4) -0.006(4) C81 0.035(6) 0.025(5) 0.025(5) -0.001(4) 0.010(5) 0.001(4) C82 0.044(7) 0.030(6) 0.021(5) 0.004(4) 0.006(5) -0.001(5) C83 0.025(5) 0.033(5) 0.017(5) 0.003(4) -0.001(4) 0.000(4) C84 0.017(4) 0.020(4) 0.026(5) 0.000(4) -0.007(4) -0.002(4) C85 0.023(5) 0.024(5) 0.031(6) 0.004(4) -0.004(4) -0.005(4) C86 0.034(6) 0.020(5) 0.033(6) 0.010(4) -0.007(5) -0.006(4) C87 0.026(5) 0.020(5) 0.032(6) -0.004(4) -0.014(4) 0.005(4) C88 0.021(5) 0.029(5) 0.033(6) -0.008(4) -0.003(4) 0.002(4) C89 0.026(5) 0.024(5) 0.023(5) 0.000(4) 0.002(4) 0.001(4) C90 0.024(5) 0.020(4) 0.018(5) 0.003(4) 0.001(4) -0.005(4) C91 0.029(5) 0.021(5) 0.030(6) 0.000(4) -0.006(4) -0.006(4) C92 0.037(6) 0.024(5) 0.046(7) 0.002(5) -0.004(5) -0.006(5) C93 0.041(6) 0.028(5) 0.032(6) -0.003(4) -0.005(5) -0.020(5) C94 0.029(5) 0.031(5) 0.027(6) 0.003(4) -0.005(4) -0.012(4) C95 0.025(5) 0.023(5) 0.026(5) 0.002(4) -0.005(4) -0.002(4) _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 P1 2.295(2) . ? Au1 Ni1 2.6985(9) . ? Au1 Pt4 2.7074(5) . ? Au1 Au2 3.0234(5) . ? Au2 P2 2.293(2) . ? Au2 Pt4 2.7113(5) . ? Au2 Ni1 2.7266(9) . ? Au2 Pt3 3.0748(5) . ? Ni1 C5 1.719(13) . ? Ni1 C3 1.948(11) . ? Ni1 C4 2.006(10) . ? Ni1 Pt3 2.6374(9) . ? Ni1 Pt2 2.6396(9) . ? Ni1 Pt4 2.9032(9) . ? O1 C1 1.164(11) . ? O2 C2 1.170(12) . ? O3 C3 1.162(12) . ? O4 C4 1.172(12) . ? O5 C5 1.148(14) . ? P1 C18 1.829(3) . ? P1 C12 1.830(3) . ? P1 C6 1.842(3) . ? P2 C30 1.824(3) . ? P2 C36 1.828(3) . ? P2 C24 1.837(3) . ? P3 C42 1.831(3) . ? P3 C48 1.840(3) . ? P3 C54 1.843(3) . ? P3 Pt3 2.255(3) . ? P4 C72 1.836(3) . ? P4 C66 1.844(3) . ? P4 C60 1.845(3) . ? P4 Pt2 2.251(2) . ? P5 C84 1.855(3) . ? P5 C90 1.861(3) . ? P5 C78 1.870(3) . ? P5 Pt4 2.264(2) . ? Pt2 C4 2.001(10) . ? Pt2 C2 2.033(10) . ? Pt2 Pt4 2.7075(5) . ? Pt3 C1 2.021(10) . ? Pt3 C3 2.056(10) . ? Pt3 Pt4 2.6717(5) . ? Pt4 C2 2.082(9) . ? Pt4 C1 2.119(9) . ? C6 C7 1.3900 . ? C6 C11 1.3900 . ? C7 C8 1.3900 . ? C8 C9 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C12 C13 1.3900 . ? C12 C17 1.3900 . ? C13 C14 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C18 C19 1.3900 . ? C18 C23 1.3900 . ? C19 C20 1.3900 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C24 C25 1.3900 . ? C24 C29 1.3900 . ? C25 C26 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C30 C31 1.3900 . ? C30 C35 1.3900 . ? C31 C32 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C36 C37 1.3900 . ? C36 C41 1.3900 . ? C37 C38 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C42 C43 1.3900 . ? C42 C47 1.3900 . ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C48 C49 1.3900 . ? C48 C53 1.3900 . ? C49 C50 1.3900 . ? C50 C51 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C54 C55 1.3900 . ? C54 C59 1.3900 . ? C55 C56 1.3900 . ? C56 C57 1.3900 . ? C57 C58 1.3900 . ? C58 C59 1.3900 . ? C60 C61 1.3900 . ? C60 C65 1.3900 . ? C61 C62 1.3900 . ? C62 C63 1.3900 . ? C63 C64 1.3900 . ? C64 C65 1.3900 . ? C66 C67 1.3900 . ? C66 C71 1.3900 . ? C67 C68 1.3900 . ? C68 C69 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C72 C73 1.3900 . ? C72 C77 1.3900 . ? C73 C74 1.3900 . ? C74 C75 1.3900 . ? C75 C76 1.3900 . ? C76 C77 1.3900 . ? C78 C79 1.3900 . ? C78 C83 1.3900 . ? C79 C80 1.3900 . ? C80 C81 1.3900 . ? C81 C82 1.3900 . ? C82 C83 1.3900 . ? C84 C85 1.3900 . ? C84 C89 1.3900 . ? C85 C86 1.3900 . ? C86 C87 1.3900 . ? C87 C88 1.3900 . ? C88 C89 1.3900 . ? C90 C91 1.3900 . ? C90 C95 1.3900 . ? C91 C92 1.3900 . ? C92 C93 1.3900 . ? C93 C94 1.3900 . ? C94 C95 1.3900 . ? 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 P1 Au1 Ni1 135.25(7) . . ? P1 Au1 Pt4 155.16(6) . . ? Ni1 Au1 Pt4 64.96(2) . . ? P1 Au1 Au2 142.57(6) . . ? Ni1 Au1 Au2 56.57(2) . . ? Pt4 Au1 Au2 56.146(12) . . ? P2 Au2 Pt4 166.23(7) . . ? P2 Au2 Ni1 129.23(7) . . ? Pt4 Au2 Ni1 64.53(2) . . ? P2 Au2 Au1 128.49(7) . . ? Pt4 Au2 Au1 56.025(12) . . ? Ni1 Au2 Au1 55.69(2) . . ? P2 Au2 Pt3 131.22(7) . . ? Pt4 Au2 Pt3 54.562(12) . . ? Ni1 Au2 Pt3 53.674(19) . . ? Au1 Au2 Pt3 94.525(13) . . ? C5 Ni1 C3 100.6(5) . . ? C5 Ni1 C4 100.2(5) . . ? C3 Ni1 C4 95.9(4) . . ? C5 Ni1 Pt3 145.2(4) . . ? C3 Ni1 Pt3 50.6(3) . . ? C4 Ni1 Pt3 101.8(3) . . ? C5 Ni1 Pt2 137.8(4) . . ? C3 Ni1 Pt2 109.2(3) . . ? C4 Ni1 Pt2 48.7(3) . . ? Pt3 Ni1 Pt2 76.20(2) . . ? C5 Ni1 Au1 84.9(4) . . ? C3 Ni1 Au1 156.3(3) . . ? C4 Ni1 Au1 105.8(3) . . ? Pt3 Ni1 Au1 114.15(3) . . ? Pt2 Ni1 Au1 79.63(3) . . ? C5 Ni1 Au2 93.5(4) . . ? C3 Ni1 Au2 88.8(3) . . ? C4 Ni1 Au2 164.4(3) . . ? Pt3 Ni1 Au2 69.93(2) . . ? Pt2 Ni1 Au2 115.72(3) . . ? Au1 Ni1 Au2 67.73(2) . . ? C5 Ni1 Pt4 138.2(4) . . ? C3 Ni1 Pt4 107.3(3) . . ? C4 Ni1 Pt4 106.9(3) . . ? Pt3 Ni1 Pt4 57.42(2) . . ? Pt2 Ni1 Pt4 58.25(2) . . ? Au1 Ni1 Pt4 57.67(2) . . ? Au2 Ni1 Pt4 57.48(2) . . ? C18 P1 C12 106.21(14) . . ? C18 P1 C6 103.44(14) . . ? C12 P1 C6 101.54(13) . . ? C18 P1 Au1 110.56(12) . . ? C12 P1 Au1 114.75(13) . . ? C6 P1 Au1 118.99(13) . . ? C30 P2 C36 104.78(14) . . ? C30 P2 C24 103.63(14) . . ? C36 P2 C24 103.93(14) . . ? C30 P2 Au2 117.27(13) . . ? C36 P2 Au2 110.91(13) . . ? C24 P2 Au2 114.98(12) . . ? C42 P3 C48 107.30(15) . . ? C42 P3 C54 102.02(14) . . ? C48 P3 C54 102.00(14) . . ? C42 P3 Pt3 113.24(13) . . ? C48 P3 Pt3 108.92(13) . . ? C54 P3 Pt3 122.03(14) . . ? C72 P4 C66 102.89(14) . . ? C72 P4 C60 103.73(14) . . ? C66 P4 C60 104.37(14) . . ? C72 P4 Pt2 115.11(13) . . ? C66 P4 Pt2 118.87(13) . . ? C60 P4 Pt2 110.31(12) . . ? C84 P5 C90 100.99(13) . . ? C84 P5 C78 103.84(13) . . ? C90 P5 C78 99.08(13) . . ? C84 P5 Pt4 117.81(12) . . ? C90 P5 Pt4 117.36(12) . . ? C78 P5 Pt4 115.02(12) . . ? C4 Pt2 C2 164.2(4) . . ? C4 Pt2 P4 100.9(3) . . ? C2 Pt2 P4 94.8(3) . . ? C4 Pt2 Ni1 48.9(3) . . ? C2 Pt2 Ni1 115.4(3) . . ? P4 Pt2 Ni1 148.74(7) . . ? C4 Pt2 Pt4 114.6(3) . . ? C2 Pt2 Pt4 49.6(3) . . ? P4 Pt2 Pt4 143.24(6) . . ? Ni1 Pt2 Pt4 65.75(2) . . ? C1 Pt3 C3 163.4(4) . . ? C1 Pt3 P3 106.0(3) . . ? C3 Pt3 P3 90.3(3) . . ? C1 Pt3 Ni1 117.7(3) . . ? C3 Pt3 Ni1 47.1(3) . . ? P3 Pt3 Ni1 135.17(7) . . ? C1 Pt3 Pt4 51.4(3) . . ? C3 Pt3 Pt4 112.6(3) . . ? P3 Pt3 Pt4 156.55(7) . . ? Ni1 Pt3 Pt4 66.30(2) . . ? C1 Pt3 Au2 87.6(3) . . ? C3 Pt3 Au2 77.8(3) . . ? P3 Pt3 Au2 139.01(7) . . ? Ni1 Pt3 Au2 56.40(2) . . ? Pt4 Pt3 Au2 55.773(12) . . ? C2 Pt4 C1 89.4(4) . . ? C2 Pt4 P5 96.7(3) . . ? C1 Pt4 P5 106.9(3) . . ? C2 Pt4 Pt3 102.0(3) . . ? C1 Pt4 Pt3 48.2(3) . . ? P5 Pt4 Pt3 147.90(6) . . ? C2 Pt4 Au1 102.9(3) . . ? C1 Pt4 Au1 159.9(3) . . ? P5 Pt4 Au1 87.74(6) . . ? Pt3 Pt4 Au1 112.749(16) . . ? C2 Pt4 Pt2 48.1(3) . . ? C1 Pt4 Pt2 99.1(2) . . ? P5 Pt4 Pt2 135.97(6) . . ? Pt3 Pt4 Pt2 74.500(14) . . ? Au1 Pt4 Pt2 78.286(14) . . ? C2 Pt4 Au2 162.0(3) . . ? C1 Pt4 Au2 95.8(2) . . ? P5 Pt4 Au2 98.22(6) . . ? Pt3 Pt4 Au2 69.665(13) . . ? Au1 Pt4 Au2 67.829(13) . . ? Pt2 Pt4 Au2 113.984(16) . . ? C2 Pt4 Ni1 104.0(3) . . ? C1 Pt4 Ni1 104.5(3) . . ? P5 Pt4 Ni1 142.35(6) . . ? Pt3 Pt4 Ni1 56.286(19) . . ? Au1 Pt4 Ni1 57.370(19) . . ? Pt2 Pt4 Ni1 55.998(19) . . ? Au2 Pt4 Ni1 57.989(19) . . ? O1 C1 Pt3 144.7(8) . . ? O1 C1 Pt4 134.9(8) . . ? Pt3 C1 Pt4 80.3(3) . . ? O2 C2 Pt2 142.4(7) . . ? O2 C2 Pt4 135.2(7) . . ? Pt2 C2 Pt4 82.3(4) . . ? O3 C3 Ni1 135.2(8) . . ? O3 C3 Pt3 142.3(8) . . ? Ni1 C3 Pt3 82.4(4) . . ? O4 C4 Pt2 147.7(8) . . ? O4 C4 Ni1 129.9(8) . . ? Pt2 C4 Ni1 82.4(4) . . ? O5 C5 Ni1 174.7(11) . . ? C7 C6 C11 120.0 . . ? C7 C6 P1 118.78(9) . . ? C11 C6 P1 121.22(9) . . ? C6 C7 C8 120.0 . . ? C7 C8 C9 120.0 . . ? C10 C9 C8 120.0 . . ? C11 C10 C9 120.0 . . ? C10 C11 C6 120.0 . . ? C13 C12 C17 120.0 . . ? C13 C12 P1 116.91(9) . . ? C17 C12 P1 122.54(9) . . ? C12 C13 C14 120.0 . . ? C13 C14 C15 120.0 . . ? C16 C15 C14 120.0 . . ? C17 C16 C15 120.0 . . ? C16 C17 C12 120.0 . . ? C19 C18 C23 120.0 . . ? C19 C18 P1 121.80(9) . . ? C23 C18 P1 118.20(9) . . ? C20 C19 C18 120.0 . . ? C19 C20 C21 120.0 . . ? C22 C21 C20 120.0 . . ? C21 C22 C23 120.0 . . ? C22 C23 C18 120.0 . . ? C25 C24 C29 120.0 . . ? C25 C24 P2 122.91(9) . . ? C29 C24 P2 117.05(9) . . ? C26 C25 C24 120.0 . . ? C25 C26 C27 120.0 . . ? C28 C27 C26 120.0 . . ? C29 C28 C27 120.0 . . ? C28 C29 C24 120.0 . . ? C31 C30 C35 120.0 . . ? C31 C30 P2 122.73(9) . . ? C35 C30 P2 117.24(9) . . ? C30 C31 C32 120.0 . . ? C33 C32 C31 120.0 . . ? C32 C33 C34 120.0 . . ? C33 C34 C35 120.0 . . ? C34 C35 C30 120.0 . . ? C37 C36 C41 120.0 . . ? C37 C36 P2 122.87(9) . . ? C41 C36 P2 117.12(9) . . ? C38 C37 C36 120.0 . . ? C37 C38 C39 120.0 . . ? C38 C39 C40 120.0 . . ? C41 C40 C39 120.0 . . ? C40 C41 C36 120.0 . . ? C43 C42 C47 120.0 . . ? C43 C42 P3 118.68(9) . . ? C47 C42 P3 121.32(9) . . ? C42 C43 C44 120.0 . . ? C43 C44 C45 120.0 . . ? C46 C45 C44 120.0 . . ? C47 C46 C45 120.0 . . ? C46 C47 C42 120.0 . . ? C49 C48 C53 120.0 . . ? C49 C48 P3 123.73(9) . . ? C53 C48 P3 116.26(9) . . ? C48 C49 C50 120.0 . . ? C51 C50 C49 120.0 . . ? C52 C51 C50 120.0 . . ? C53 C52 C51 120.0 . . ? C52 C53 C48 120.0 . . ? C55 C54 C59 120.0 . . ? C55 C54 P3 118.84(10) . . ? C59 C54 P3 121.16(10) . . ? C56 C55 C54 120.0 . . ? C55 C56 C57 120.0 . . ? C58 C57 C56 120.0 . . ? C59 C58 C57 120.0 . . ? C58 C59 C54 120.0 . . ? C61 C60 C65 120.0 . . ? C61 C60 P4 116.94(9) . . ? C65 C60 P4 123.02(9) . . ? C60 C61 C62 120.0 . . ? C61 C62 C63 120.0 . . ? C64 C63 C62 120.0 . . ? C65 C64 C63 120.0 . . ? C64 C65 C60 120.0 . . ? C67 C66 C71 120.0 . . ? C67 C66 P4 118.33(9) . . ? C71 C66 P4 121.67(9) . . ? C68 C67 C66 120.0 . . ? C69 C68 C67 120.0 . . ? C68 C69 C70 120.0 . . ? C71 C70 C69 120.0 . . ? C70 C71 C66 120.0 . . ? C73 C72 C77 120.0 . . ? C73 C72 P4 122.01(9) . . ? C77 C72 P4 117.98(9) . . ? C72 C73 C74 120.0 . . ? C75 C74 C73 120.0 . . ? C76 C75 C74 120.0 . . ? C77 C76 C75 120.0 . . ? C76 C77 C72 120.0 . . ? C79 C78 C83 120.0 . . ? C79 C78 P5 120.47(8) . . ? C83 C78 P5 119.48(8) . . ? C80 C79 C78 120.0 . . ? C79 C80 C81 120.0 . . ? C82 C81 C80 120.0 . . ? C81 C82 C83 120.0 . . ? C82 C83 C78 120.0 . . ? C85 C84 C89 120.0 . . ? C85 C84 P5 121.23(9) . . ? C89 C84 P5 118.69(9) . . ? C86 C85 C84 120.0 . . ? C85 C86 C87 120.0 . . ? C86 C87 C88 120.0 . . ? C89 C88 C87 120.0 . . ? C88 C89 C84 120.0 . . ? C91 C90 C95 120.0 . . ? C91 C90 P5 116.40(8) . . ? C95 C90 P5 123.55(8) . . ? C90 C91 C92 120.0 . . ? C93 C92 C91 120.0 . . ? C92 C93 C94 120.0 . . ? C95 C94 C93 120.0 . . ? C94 C95 C90 120.0 . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 9.698 _refine_diff_density_min -2.127 _refine_diff_density_rms 0.500 # Attachment '2a.txt' data_dahl269 _database_code_depnum_ccdc_archive 'CCDC 287146' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; Pt2Pt(2-y)Ni(y)Au2(PPh3)4(CO)6.MeCN (Crystal 2A) y = 0.42 ; _chemical_formula_sum 'C82 H66 Au2 N2 Ni0.42 O6 P4 Pt3.58' _chemical_formula_weight 2416.26 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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' N N 0.0061 0.0033 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 29.9250(12) _cell_length_b 16.0342(6) _cell_length_c 19.4952(8) _cell_angle_alpha 90.00 _cell_angle_beta 125.5500(10) _cell_angle_gamma 90.00 _cell_volume 7610.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour red/orange _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.109 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4516 _exptl_absorpt_coefficient_mu 10.636 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.1614 _exptl_absorpt_correction_T_max 0.4478 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35072 _diffrn_reflns_av_R_equivalents 0.1510 _diffrn_reflns_av_sigmaI/netI 0.1004 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 28.29 _reflns_number_total 9387 _reflns_number_gt 7769 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. ; _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^)+(0.0555P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9387 _refine_ls_number_parameters 345 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0502 _refine_ls_R_factor_gt 0.0399 _refine_ls_wR_factor_ref 0.1160 _refine_ls_wR_factor_gt 0.0964 _refine_ls_goodness_of_fit_ref 0.977 _refine_ls_restrained_S_all 0.977 _refine_ls_shift/su_max 0.162 _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 Au2 Au 0.050290(11) 0.893148(15) 0.756233(15) 0.01748(8) Uani 1 1 d . . . Ni2 Ni 0.030877(12) 0.778494(16) 0.840976(17) 0.01358(8) Uani 0.21 1 d P . 2 Pt1 Pt 0.058719(10) 0.683157(15) 0.757359(14) 0.01425(8) Uani 1 1 d . . . Pt2 Pt 0.030877(12) 0.778494(16) 0.840976(17) 0.01358(8) Uani 0.79 1 d P . 1 N1 N 0.2913(4) 0.7480(6) 0.7243(6) 0.065(3) Uani 1 1 d . . . O1 O 0.1271(2) 0.6630(3) 0.9492(3) 0.0233(10) Uani 1 1 d . . . O2 O 0.0066(2) 0.6779(3) 0.5687(3) 0.0288(12) Uani 1 1 d . . . O3 O 0.0815(3) 0.8961(3) 0.9866(4) 0.0418(15) Uani 1 1 d . . . P1 P 0.11884(7) 0.58409(10) 0.77721(10) 0.0165(3) Uani 1 1 d . . . P2 P 0.09336(7) 1.00705(10) 0.74964(10) 0.0166(3) Uani 1 1 d . . . C1 C 0.0920(3) 0.6906(4) 0.8827(4) 0.0135(12) Uani 1 1 d . . . C2 C 0.0142(3) 0.6971(4) 0.6323(4) 0.0207(14) Uani 1 1 d . . . C3 C 0.0619(3) 0.8515(4) 0.9302(5) 0.0274(15) Uani 1 1 d . . . C4 C 0.10768(8) 0.48247(8) 0.80697(12) 0.0213(14) Uani 1 1 d G . . C5 C 0.13729(9) 0.41272(7) 0.81274(12) 0.0308(17) Uani 1 1 d G . . H5 H 0.1620 0.4167 0.7985 0.037 Uiso 1 1 calc R . . C6 C 0.12999(10) 0.33702(8) 0.83975(14) 0.0347(18) Uani 1 1 d G . . H6 H 0.1498 0.2904 0.8436 0.042 Uiso 1 1 calc R . . C7 C 0.09308(11) 0.33107(8) 0.86099(16) 0.038(2) Uani 1 1 d G . . H7 H 0.0882 0.2804 0.8791 0.045 Uiso 1 1 calc R . . C8 C 0.06347(10) 0.40081(9) 0.85522(16) 0.040(2) Uani 1 1 d G . . H8 H 0.0388 0.3968 0.8694 0.048 Uiso 1 1 calc R . . C9 C 0.07078(9) 0.47651(9) 0.82820(14) 0.0279(16) Uani 1 1 d G . . H9 H 0.0510 0.5232 0.8243 0.034 Uiso 1 1 calc R . . C10 C 0.12256(8) 0.55756(8) 0.68931(10) 0.0262(15) Uani 1 1 d G . . C11 C 0.07939(9) 0.51378(8) 0.62224(10) 0.0348(18) Uani 1 1 d G . . H11 H 0.0493 0.4999 0.6226 0.042 Uiso 1 1 calc R . . C12 C 0.08007(10) 0.49021(9) 0.55439(11) 0.051(3) Uani 1 1 d G . . H12 H 0.0506 0.4613 0.5092 0.061 Uiso 1 1 calc R . . C13 C 0.12550(11) 0.51033(10) 0.55480(12) 0.055(3) Uani 1 1 d G . . H13 H 0.1266 0.4939 0.5100 0.066 Uiso 1 1 calc R . . C14 C 0.16894(10) 0.55441(10) 0.62102(12) 0.059(3) Uani 1 1 d G . . H14 H 0.1989 0.5685 0.6205 0.071 Uiso 1 1 calc R . . C15 C 0.16754(8) 0.57779(8) 0.68916(10) 0.043(2) Uani 1 1 d G . . H15 H 0.1969 0.6069 0.7343 0.051 Uiso 1 1 calc R . . C16 C 0.18837(7) 0.61253(8) 0.86182(9) 0.0164(13) Uani 1 1 d G . . C17 C 0.22411(7) 0.56079(8) 0.92982(10) 0.0225(14) Uani 1 1 d G . . H17 H 0.2128 0.5079 0.9332 0.027 Uiso 1 1 calc R . . C18 C 0.27711(7) 0.58857(9) 0.99305(10) 0.0280(16) Uani 1 1 d G . . H18 H 0.3010 0.5536 1.0380 0.034 Uiso 1 1 calc R . . C19 C 0.29432(7) 0.66738(10) 0.98932(10) 0.0269(15) Uani 1 1 d G . . H19 H 0.3295 0.6854 1.0318 0.032 Uiso 1 1 calc R . . C20 C 0.25936(6) 0.71889(9) 0.92285(9) 0.0278(16) Uani 1 1 d G . . H20 H 0.2710 0.7717 0.9198 0.033 Uiso 1 1 calc R . . C21 C 0.20664(6) 0.69223(8) 0.86020(8) 0.0239(15) Uani 1 1 d G . . H21 H 0.1829 0.7282 0.8161 0.029 Uiso 1 1 calc R . . C22 C 0.13934(6) 0.97975(8) 0.72131(9) 0.0198(13) Uani 1 1 d G . . C23 C 0.16597(6) 0.90303(8) 0.74733(9) 0.040(2) Uani 1 1 d G . . H23 H 0.1587 0.8668 0.7770 0.048 Uiso 1 1 calc R . . C24 C 0.20296(7) 0.87936(9) 0.73010(10) 0.048(3) Uani 1 1 d G . . H24 H 0.2202 0.8277 0.7477 0.058 Uiso 1 1 calc R . . C25 C 0.21393(8) 0.93368(10) 0.68633(12) 0.0309(17) Uani 1 1 d G . . H25 H 0.2389 0.9185 0.6746 0.037 Uiso 1 1 calc R . . C26 C 0.18838(9) 1.00913(9) 0.66036(12) 0.0277(16) Uani 1 1 d G . . H26 H 0.1964 1.0452 0.6315 0.033 Uiso 1 1 calc R . . C27 C 0.15100(8) 1.03281(8) 0.67600(10) 0.0224(14) Uani 1 1 d G . . H27 H 0.1333 1.0840 0.6566 0.027 Uiso 1 1 calc R . . C28 C 0.13682(8) 1.06707(8) 0.84759(10) 0.0182(13) Uani 1 1 d G . . C29 C 0.18731(8) 1.09874(8) 0.87402(11) 0.0254(15) Uani 1 1 d G . . H29 H 0.1998 1.0922 0.8405 0.030 Uiso 1 1 calc R . . C30 C 0.21949(9) 1.14034(8) 0.95044(11) 0.0288(16) Uani 1 1 d G . . H30 H 0.2539 1.1604 0.9687 0.035 Uiso 1 1 calc R . . C31 C 0.20040(10) 1.15200(9) 0.99933(12) 0.0305(17) Uani 1 1 d G . . H31 H 0.2221 1.1795 1.0508 0.037 Uiso 1 1 calc R . . C32 C 0.14879(10) 1.12281(9) 0.97194(12) 0.0269(16) Uani 1 1 d G . . H32 H 0.1354 1.1328 1.0039 0.032 Uiso 1 1 calc R . . C33 C 0.11751(9) 1.07913(8) 0.89757(12) 0.0243(15) Uani 1 1 d G . . H33 H 0.0836 1.0576 0.8804 0.029 Uiso 1 1 calc R . . C34 C 0.04709(7) 1.08473(8) 0.67136(11) 0.0190(13) Uani 1 1 d G . . C35 C 0.00654(7) 1.05788(9) 0.58873(11) 0.0272(16) Uani 1 1 d G . . H35 H 0.0034 1.0014 0.5759 0.033 Uiso 1 1 calc R . . C36 C -0.02830(8) 1.11334(11) 0.52700(12) 0.0365(19) Uani 1 1 d G . . H36 H -0.0548 1.0944 0.4727 0.044 Uiso 1 1 calc R . . C37 C -0.02415(9) 1.19744(10) 0.54511(14) 0.038(2) Uani 1 1 d G . . H37 H -0.0475 1.2354 0.5030 0.046 Uiso 1 1 calc R . . C38 C 0.01535(9) 1.22507(9) 0.62708(14) 0.041(2) Uani 1 1 d G . . H38 H 0.0177 1.2813 0.6404 0.049 Uiso 1 1 calc R . . C39 C 0.05065(8) 1.16871(8) 0.68787(12) 0.0306(17) Uani 1 1 d G . . H39 H 0.0778 1.1879 0.7418 0.037 Uiso 1 1 calc R . . C40 C 0.32433(8) 0.76173(12) 0.79291(17) 0.038(2) Uani 1 1 d G . . C41 C 0.36588(7) 0.78124(12) 0.87979(17) 0.066(3) Uani 1 1 d G . . H41A H 0.4002 0.7910 0.8875 0.099 Uiso 1 1 calc R . . H41B H 0.3698 0.7354 0.9146 0.099 Uiso 1 1 calc R . . H41C H 0.3554 0.8304 0.8954 0.099 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 Au2 0.01656(14) 0.01851(13) 0.01956(13) -0.00051(9) 0.01175(11) -0.00257(9) Ni2 0.01235(15) 0.01353(14) 0.01364(14) -0.00034(9) 0.00686(12) -0.00052(10) Pt1 0.01195(13) 0.01648(13) 0.01248(12) 0.00018(8) 0.00606(10) 0.00073(9) Pt2 0.01235(15) 0.01353(14) 0.01364(14) -0.00034(9) 0.00686(12) -0.00052(10) N1 0.072(7) 0.071(6) 0.051(5) -0.003(5) 0.036(5) 0.034(6) O1 0.023(3) 0.027(2) 0.014(2) 0.0008(18) 0.007(2) 0.005(2) O2 0.025(3) 0.038(3) 0.017(3) 0.003(2) 0.008(2) 0.005(2) O3 0.043(4) 0.036(3) 0.040(3) -0.015(3) 0.021(3) -0.005(3) P1 0.0146(8) 0.0183(8) 0.0143(8) -0.0012(6) 0.0070(7) 0.0013(7) P2 0.0170(8) 0.0181(8) 0.0164(8) -0.0001(6) 0.0106(7) -0.0014(7) C1 0.009(3) 0.017(3) 0.012(3) -0.004(2) 0.005(3) -0.003(2) C2 0.018(4) 0.021(3) 0.015(3) 0.001(2) 0.005(3) -0.002(3) C3 0.020(4) 0.024(4) 0.034(4) 0.006(3) 0.013(3) 0.004(3) C4 0.016(3) 0.019(3) 0.016(3) -0.004(2) 0.002(3) -0.004(3) C5 0.021(4) 0.024(4) 0.039(4) -0.006(3) 0.013(3) -0.002(3) C6 0.031(5) 0.021(4) 0.036(4) -0.006(3) 0.011(4) 0.000(3) C7 0.046(6) 0.019(4) 0.040(5) 0.001(3) 0.020(4) -0.006(4) C8 0.058(6) 0.025(4) 0.046(5) -0.001(3) 0.036(5) -0.010(4) C9 0.033(4) 0.020(3) 0.029(4) -0.003(3) 0.017(4) -0.004(3) C10 0.023(4) 0.031(4) 0.017(3) -0.002(3) 0.007(3) 0.006(3) C11 0.031(5) 0.039(4) 0.025(4) -0.009(3) 0.010(4) -0.002(4) C12 0.064(7) 0.049(5) 0.030(5) -0.010(4) 0.022(5) 0.007(5) C13 0.067(7) 0.070(7) 0.023(4) -0.006(4) 0.024(5) 0.022(6) C14 0.056(7) 0.098(8) 0.041(5) -0.010(5) 0.038(5) 0.007(6) C15 0.037(5) 0.075(6) 0.023(4) -0.010(4) 0.021(4) -0.004(5) C16 0.018(3) 0.017(3) 0.019(3) -0.002(2) 0.014(3) 0.002(3) C17 0.019(4) 0.018(3) 0.020(3) -0.001(2) 0.006(3) -0.003(3) C18 0.019(4) 0.028(4) 0.022(4) -0.001(3) 0.004(3) 0.003(3) C19 0.016(4) 0.032(4) 0.028(4) -0.006(3) 0.011(3) -0.003(3) C20 0.025(4) 0.022(4) 0.036(4) -0.001(3) 0.018(4) -0.005(3) C21 0.020(4) 0.020(3) 0.029(4) 0.006(3) 0.014(3) 0.003(3) C22 0.020(4) 0.021(3) 0.018(3) 0.001(2) 0.011(3) -0.001(3) C23 0.055(6) 0.030(4) 0.064(6) 0.023(4) 0.051(5) 0.021(4) C24 0.056(7) 0.044(5) 0.076(7) 0.022(5) 0.055(6) 0.023(5) C25 0.026(4) 0.044(4) 0.028(4) 0.001(3) 0.019(3) 0.005(4) C26 0.030(4) 0.035(4) 0.027(4) 0.003(3) 0.021(3) -0.002(3) C27 0.023(4) 0.026(3) 0.020(3) 0.004(3) 0.014(3) 0.002(3) C28 0.019(3) 0.016(3) 0.016(3) 0.002(2) 0.008(3) 0.000(3) C29 0.033(4) 0.022(3) 0.025(4) 0.000(3) 0.019(3) -0.004(3) C30 0.028(4) 0.026(4) 0.026(4) 0.005(3) 0.012(3) -0.005(3) C31 0.039(5) 0.021(4) 0.020(3) -0.001(3) 0.011(3) 0.000(3) C32 0.035(4) 0.028(4) 0.022(4) -0.003(3) 0.019(3) 0.000(3) C33 0.023(4) 0.028(4) 0.022(3) 0.000(3) 0.013(3) 0.002(3) C34 0.015(3) 0.025(3) 0.017(3) 0.007(2) 0.010(3) 0.002(3) C35 0.025(4) 0.034(4) 0.021(4) 0.002(3) 0.013(3) 0.007(3) C36 0.030(5) 0.055(5) 0.023(4) 0.011(3) 0.015(4) 0.014(4) C37 0.028(5) 0.047(5) 0.043(5) 0.020(4) 0.022(4) 0.010(4) C38 0.028(5) 0.029(4) 0.050(5) 0.008(3) 0.014(4) 0.007(3) C39 0.020(4) 0.026(4) 0.030(4) -0.003(3) 0.006(3) 0.000(3) C40 0.064(7) 0.027(4) 0.045(5) 0.005(4) 0.043(5) 0.011(4) C41 0.073(10) 0.063(7) 0.050(7) -0.008(5) 0.029(7) -0.002(6) _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 Au2 P2 2.2817(16) . ? Au2 Pt2 2.7419(4) 2_556 ? Au2 Ni2 2.7419(4) 2_556 ? Au2 Ni2 2.7500(4) . ? Au2 Au2 2.8754(5) 2_556 ? Ni2 C3 1.838(8) . ? Ni2 C1 2.064(6) . ? Ni2 C2 2.147(7) 2_556 ? Ni2 Pt1 2.6876(4) 2_556 ? Ni2 Pt1 2.6959(4) . ? Ni2 Au2 2.7419(4) 2_556 ? Ni2 Ni2 2.8939(5) 2_556 ? Pt1 C2 1.998(7) . ? Pt1 C1 2.037(6) . ? Pt1 P1 2.2583(17) . ? Pt1 Pt2 2.6876(4) 2_556 ? Pt1 Ni2 2.6876(4) 2_556 ? N1 C40 1.131(10) . ? O1 C1 1.182(7) . ? O2 C2 1.163(8) . ? O3 C3 1.146(9) . ? P1 C16 1.808(2) . ? P1 C4 1.824(2) . ? P1 C10 1.831(2) . ? P2 C22 1.809(2) . ? P2 C34 1.828(2) . ? P2 C28 1.837(2) . ? C2 Pt2 2.147(7) 2_556 ? C2 Ni2 2.147(7) 2_556 ? C4 C5 1.3900 . ? C4 C9 1.3900 . ? C5 C6 1.3900 . ? C6 C7 1.3900 . ? C7 C8 1.3900 . ? C8 C9 1.3900 . ? C10 C11 1.3811 . ? C10 C15 1.3860 . ? C11 C12 1.3873 . ? C12 C13 1.3926 . ? C13 C14 1.3801 . ? C14 C15 1.4041 . ? C16 C17 1.3931 . ? C16 C21 1.3976 . ? C17 C18 1.4001 . ? C18 C19 1.3823 . ? C19 C20 1.3709 . ? C20 C21 1.3866 . ? C22 C23 1.3912 . ? C22 C27 1.4085 . ? C23 C24 1.3838 . ? C24 C25 1.3857 . ? C25 C26 1.3617 . ? C26 C27 1.3732 . ? C28 C29 1.3787 . ? C28 C33 1.4057 . ? C29 C30 1.3869 . ? C30 C31 1.3795 . ? C31 C32 1.3894 . ? C32 C33 1.3750 . ? C34 C39 1.3742 . ? C34 C35 1.4070 . ? C35 C36 1.3663 . ? C36 C37 1.3811 . ? C37 C38 1.3967 . ? C38 C39 1.3716 . ? C40 C41 1.4367 . ? 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 P2 Au2 Pt2 143.15(4) . 2_556 ? P2 Au2 Ni2 143.15(4) . 2_556 ? Pt2 Au2 Ni2 0.000(16) 2_556 2_556 ? P2 Au2 Ni2 153.19(4) . . ? Pt2 Au2 Ni2 63.598(12) 2_556 . ? Ni2 Au2 Ni2 63.598(12) 2_556 . ? P2 Au2 Au2 126.38(4) . 2_556 ? Pt2 Au2 Au2 58.569(9) 2_556 2_556 ? Ni2 Au2 Au2 58.569(9) 2_556 2_556 ? Ni2 Au2 Au2 58.291(9) . 2_556 ? C3 Ni2 C1 102.5(3) . . ? C3 Ni2 C2 101.6(3) . 2_556 ? C1 Ni2 C2 91.5(2) . 2_556 ? C3 Ni2 Pt1 141.5(2) . 2_556 ? C1 Ni2 Pt1 100.40(17) . 2_556 ? C2 Ni2 Pt1 47.21(18) 2_556 2_556 ? C3 Ni2 Pt1 140.3(2) . . ? C1 Ni2 Pt1 48.47(16) . . ? C2 Ni2 Pt1 105.10(17) 2_556 . ? Pt1 Ni2 Pt1 77.115(12) 2_556 . ? C3 Ni2 Au2 89.1(2) . 2_556 ? C1 Ni2 Au2 162.92(16) . 2_556 ? C2 Ni2 Au2 98.43(19) 2_556 2_556 ? Pt1 Ni2 Au2 76.876(11) 2_556 2_556 ? Pt1 Ni2 Au2 115.043(12) . 2_556 ? C3 Ni2 Au2 88.6(2) . . ? C1 Ni2 Au2 104.19(17) . . ? C2 Ni2 Au2 159.07(19) 2_556 . ? Pt1 Ni2 Au2 115.040(12) 2_556 . ? Pt1 Ni2 Au2 76.602(10) . . ? Au2 Ni2 Au2 63.143(12) 2_556 . ? C3 Ni2 Ni2 140.5(2) . 2_556 ? C1 Ni2 Ni2 105.74(16) . 2_556 ? C2 Ni2 Ni2 104.71(18) 2_556 2_556 ? Pt1 Ni2 Ni2 57.618(10) 2_556 2_556 ? Pt1 Ni2 Ni2 57.345(9) . 2_556 ? Au2 Ni2 Ni2 58.340(9) 2_556 2_556 ? Au2 Ni2 Ni2 58.064(9) . 2_556 ? C2 Pt1 C1 166.3(3) . . ? C2 Pt1 P1 100.8(2) . . ? C1 Pt1 P1 92.92(18) . . ? C2 Pt1 Pt2 52.0(2) . 2_556 ? C1 Pt1 Pt2 114.28(18) . 2_556 ? P1 Pt1 Pt2 152.53(4) . 2_556 ? C2 Pt1 Ni2 52.0(2) . 2_556 ? C1 Pt1 Ni2 114.28(18) . 2_556 ? P1 Pt1 Ni2 152.53(4) . 2_556 ? Pt2 Pt1 Ni2 0.000(13) 2_556 2_556 ? C2 Pt1 Ni2 116.9(2) . . ? C1 Pt1 Ni2 49.33(18) . . ? P1 Pt1 Ni2 142.25(4) . . ? Pt2 Pt1 Ni2 65.035(12) 2_556 . ? Ni2 Pt1 Ni2 65.035(12) 2_556 . ? C16 P1 C4 105.16(11) . . ? C16 P1 C10 104.39(12) . . ? C4 P1 C10 102.24(10) . . ? C16 P1 Pt1 111.01(8) . . ? C4 P1 Pt1 114.08(10) . . ? C10 P1 Pt1 118.62(9) . . ? C22 P2 C34 104.57(10) . . ? C22 P2 C28 103.87(12) . . ? C34 P2 C28 104.22(10) . . ? C22 P2 Au2 112.23(9) . . ? C34 P2 Au2 114.45(10) . . ? C28 P2 Au2 116.25(9) . . ? O1 C1 Pt1 142.9(5) . . ? O1 C1 Ni2 135.0(5) . . ? Pt1 C1 Ni2 82.2(2) . . ? O2 C2 Pt1 148.0(6) . . ? O2 C2 Pt2 131.1(5) . 2_556 ? Pt1 C2 Pt2 80.8(2) . 2_556 ? O2 C2 Ni2 131.1(5) . 2_556 ? Pt1 C2 Ni2 80.8(2) . 2_556 ? Pt2 C2 Ni2 0.000(12) 2_556 2_556 ? O3 C3 Ni2 179.0(7) . . ? C5 C4 C9 120.0 . . ? C5 C4 P1 121.23(7) . . ? C9 C4 P1 118.69(7) . . ? C6 C5 C4 120.0 . . ? C5 C6 C7 120.0 . . ? C8 C7 C6 120.0 . . ? C7 C8 C9 120.0 . . ? C8 C9 C4 120.0 . . ? C11 C10 C15 119.5 . . ? C11 C10 P1 118.15(7) . . ? C15 C10 P1 122.36(7) . . ? C10 C11 C12 121.1 . . ? C11 C12 C13 119.1 . . ? C14 C13 C12 120.6 . . ? C13 C14 C15 119.4 . . ? C10 C15 C14 120.2 . . ? C17 C16 C21 118.2 . . ? C17 C16 P1 123.90(7) . . ? C21 C16 P1 117.90(6) . . ? C16 C17 C18 119.9 . . ? C19 C18 C17 120.7 . . ? C20 C19 C18 119.8 . . ? C19 C20 C21 119.9 . . ? C20 C21 C16 121.4 . . ? C23 C22 C27 117.7 . . ? C23 C22 P2 118.60(6) . . ? C27 C22 P2 123.70(6) . . ? C24 C23 C22 121.6 . . ? C23 C24 C25 119.1 . . ? C26 C25 C24 120.3 . . ? C25 C26 C27 121.1 . . ? C26 C27 C22 120.2 . . ? C29 C28 C33 119.5 . . ? C29 C28 P2 122.75(7) . . ? C33 C28 P2 117.69(7) . . ? C28 C29 C30 120.3 . . ? C31 C30 C29 120.0 . . ? C30 C31 C32 120.2 . . ? C33 C32 C31 120.0 . . ? C32 C33 C28 119.9 . . ? C39 C34 C35 117.8 . . ? C39 C34 P2 123.66(7) . . ? C35 C34 P2 118.54(7) . . ? C36 C35 C34 121.2 . . ? C35 C36 C37 120.1 . . ? C36 C37 C38 119.5 . . ? C39 C38 C37 119.6 . . ? C38 C39 C34 121.8 . . ? N1 C40 C41 178.6(5) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 2.493 _refine_diff_density_min -5.149 _refine_diff_density_rms 0.692 # Attachment '2d.txt' data_dahl288 _database_code_depnum_ccdc_archive 'CCDC 287147' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; Pt2Pt(2-y)Ni(y)Au2(PPh3)4(CO)6.CH2Cl2 (Crystal 2D) y = 1.90 ; _chemical_formula_sum 'C79 H62 Au2 Cl2 Ni1.90 O6 P4 Pt2.10' _chemical_formula_weight 2217.24 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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' Ni Ni 0.3393 1.1124 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 47.947(3) _cell_length_b 15.7633(11) _cell_length_c 20.0318(14) _cell_angle_alpha 90.00 _cell_angle_beta 96.5970(10) _cell_angle_gamma 90.00 _cell_volume 15039.8(18) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour red/orange _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.958 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8424 _exptl_absorpt_coefficient_mu 8.452 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.1372 _exptl_absorpt_correction_T_max 0.3449 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33590 _diffrn_reflns_av_R_equivalents 0.0370 _diffrn_reflns_av_sigmaI/netI 0.0490 _diffrn_reflns_limit_h_min -56 _diffrn_reflns_limit_h_max 57 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 0.86 _diffrn_reflns_theta_max 25.29 _reflns_number_total 12188 _reflns_number_gt 9192 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. ; _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^)+(0.0609P)^2^+192.8387P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12188 _refine_ls_number_parameters 871 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0688 _refine_ls_R_factor_gt 0.0429 _refine_ls_wR_factor_ref 0.1212 _refine_ls_wR_factor_gt 0.1022 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.002 _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 0.086782(8) 0.29783(3) 0.41287(2) 0.02784(12) Uani 1 1 d . . . Au2 Au 0.142402(8) 0.35129(3) 0.38467(2) 0.02684(12) Uani 1 1 d . A . Cl1 Cl 0.21555(11) 0.3335(3) 0.2616(2) 0.0866(14) Uani 1 1 d . . . Cl2 Cl 0.24537(8) 0.2691(3) 0.1514(2) 0.0724(11) Uani 1 1 d . . . Ni1 Ni 0.13355(2) 0.21330(8) 0.45347(6) 0.0285(3) Uani 0.95 1 d P A 2 Ni2 Ni 0.11355(2) 0.23086(8) 0.31684(6) 0.0268(3) Uani 0.95 1 d P A 2 O1 O 0.14848(19) 0.2044(7) 0.2072(5) 0.061(3) Uani 1 1 d . . . O2 O 0.19253(15) 0.1696(6) 0.4987(4) 0.049(2) Uani 1 1 d . . . O3 O 0.06891(16) 0.1256(6) 0.2467(4) 0.046(2) Uani 1 1 d . A . O4 O 0.1155(2) 0.0883(7) 0.5448(5) 0.070(3) Uani 1 1 d . A . O5 O 0.1391(2) 0.3144(6) 0.5777(5) 0.064(3) Uani 1 1 d . A . O6 O 0.0909(2) 0.3646(7) 0.2251(5) 0.076(3) Uani 1 1 d . A . P1 P 0.07474(5) -0.01995(18) 0.38790(15) 0.0276(6) Uani 1 1 d . . . P2 P 0.19333(5) 0.05410(18) 0.34446(14) 0.0240(6) Uani 1 1 d . A . P3 P 0.05067(5) 0.38416(18) 0.43750(14) 0.0261(6) Uani 1 1 d . A . P4 P 0.16397(5) 0.48071(18) 0.40473(14) 0.0271(6) Uani 1 1 d . . . Pt1 Pt 0.13355(2) 0.21330(8) 0.45347(6) 0.0285(3) Uani 0.05 1 d P A 1 Pt2 Pt 0.11355(2) 0.23086(8) 0.31684(6) 0.0268(3) Uani 0.05 1 d P A 1 Pt3 Pt 0.097638(7) 0.10874(3) 0.39265(2) 0.02360(11) Uani 1 1 d . A . Pt4 Pt 0.160251(8) 0.15715(3) 0.35738(2) 0.02481(12) Uani 1 1 d . . . C1 C 0.1448(2) 0.1920(8) 0.2637(6) 0.038(3) Uani 1 1 d . A . C2 C 0.1726(2) 0.1723(7) 0.4581(6) 0.032(3) Uani 1 1 d . A . C3 C 0.0850(2) 0.1409(7) 0.2939(6) 0.031(3) Uani 1 1 d . . . C4 C 0.1147(2) 0.1141(7) 0.4900(6) 0.034(3) Uani 1 1 d . . . C5 C 0.1368(2) 0.2765(9) 0.5270(7) 0.046(3) Uani 1 1 d . . . C6 C 0.0996(3) 0.3116(9) 0.2619(7) 0.052(4) Uani 1 1 d . . . C7 C 0.0767(2) -0.0725(7) 0.3061(6) 0.032(3) Uani 1 1 d . A . C8 C 0.1013(2) -0.0617(7) 0.2745(6) 0.036(3) Uani 1 1 d . . . H8 H 0.1161 -0.0299 0.2954 0.043 Uiso 1 1 calc R A . C9 C 0.1034(3) -0.0984(8) 0.2120(6) 0.042(3) Uani 1 1 d . A . H9 H 0.1198 -0.0915 0.1916 0.051 Uiso 1 1 calc R . . C10 C 0.0810(3) -0.1458(8) 0.1795(7) 0.047(3) Uani 1 1 d . . . H10 H 0.0824 -0.1700 0.1377 0.056 Uiso 1 1 calc R A . C11 C 0.0568(3) -0.1563(8) 0.2103(6) 0.044(3) Uani 1 1 d . A . H11 H 0.0419 -0.1879 0.1892 0.053 Uiso 1 1 calc R . . C12 C 0.0547(2) -0.1192(7) 0.2732(6) 0.038(3) Uani 1 1 d . . . H12 H 0.0383 -0.1259 0.2932 0.046 Uiso 1 1 calc R A . C13 C 0.0874(2) -0.1028(7) 0.4506(6) 0.032(3) Uani 1 1 d . A . C14 C 0.0945(2) -0.1840(7) 0.4333(7) 0.037(3) Uani 1 1 d . . . H14 H 0.0932 -0.1992 0.3881 0.044 Uiso 1 1 calc R A . C15 C 0.1037(2) -0.2443(8) 0.4828(6) 0.039(3) Uani 1 1 d . A . H15 H 0.1084 -0.2987 0.4701 0.046 Uiso 1 1 calc R . . C16 C 0.1058(2) -0.2232(8) 0.5500(7) 0.041(3) Uani 1 1 d . . . H16 H 0.1122 -0.2627 0.5827 0.049 Uiso 1 1 calc R A . C17 C 0.0982(2) -0.1422(9) 0.5681(6) 0.043(3) Uani 1 1 d . A . H17 H 0.0993 -0.1277 0.6133 0.052 Uiso 1 1 calc R . . C18 C 0.0889(2) -0.0817(7) 0.5189(6) 0.035(3) Uani 1 1 d . . . H18 H 0.0838 -0.0277 0.5317 0.042 Uiso 1 1 calc R A . C19 C 0.03653(19) -0.0177(7) 0.3950(6) 0.029(3) Uani 1 1 d . A . C20 C 0.0229(2) -0.0773(10) 0.4323(7) 0.054(4) Uani 1 1 d . . . H20 H 0.0333 -0.1194 0.4562 0.065 Uiso 1 1 calc R A . C21 C -0.0062(3) -0.0735(11) 0.4336(8) 0.070(5) Uani 1 1 d . A . H21 H -0.0148 -0.1112 0.4604 0.084 Uiso 1 1 calc R . . C22 C -0.0220(2) -0.0148(10) 0.3957(8) 0.061(4) Uani 1 1 d . . . H22 H -0.0414 -0.0134 0.3964 0.074 Uiso 1 1 calc R A . C23 C -0.0092(3) 0.0429(10) 0.3561(9) 0.068(5) Uani 1 1 d . A . H23 H -0.0201 0.0815 0.3295 0.082 Uiso 1 1 calc R . . C24 C 0.0203(2) 0.0429(8) 0.3563(7) 0.050(4) Uani 1 1 d . . . H24 H 0.0289 0.0826 0.3311 0.060 Uiso 1 1 calc R A . C25 C 0.1949(2) -0.0248(7) 0.4137(5) 0.029(2) Uani 1 1 d . . . C26 C 0.2196(2) -0.0645(8) 0.4405(6) 0.037(3) Uani 1 1 d . A . H26 H 0.2367 -0.0483 0.4267 0.044 Uiso 1 1 calc R . . C27 C 0.2186(3) -0.1299(8) 0.4893(6) 0.044(3) Uani 1 1 d . . . H27 H 0.2351 -0.1569 0.5070 0.053 Uiso 1 1 calc R A . C28 C 0.1934(3) -0.1530(8) 0.5100(7) 0.047(3) Uani 1 1 d . A . H28 H 0.1928 -0.1964 0.5413 0.057 Uiso 1 1 calc R . . C29 C 0.1686(2) -0.1120(8) 0.4846(6) 0.042(3) Uani 1 1 d . . . H29 H 0.1516 -0.1271 0.4994 0.050 Uiso 1 1 calc R A . C30 C 0.1696(2) -0.0481(7) 0.4367(6) 0.034(3) Uani 1 1 d . A . H30 H 0.1532 -0.0205 0.4199 0.041 Uiso 1 1 calc R . . C31 C 0.2303(2) 0.0862(7) 0.3418(6) 0.029(3) Uani 1 1 d . . . C32 C 0.2496(2) 0.0355(8) 0.3133(6) 0.037(3) Uani 1 1 d . A . H32 H 0.2438 -0.0146 0.2915 0.045 Uiso 1 1 calc R . . C33 C 0.2780(2) 0.0604(8) 0.3177(6) 0.039(3) Uani 1 1 d . . . H33 H 0.2908 0.0265 0.2983 0.047 Uiso 1 1 calc R A . C34 C 0.2872(2) 0.1333(8) 0.3499(6) 0.036(3) Uani 1 1 d . A . H34 H 0.3061 0.1481 0.3532 0.044 Uiso 1 1 calc R . . C35 C 0.2679(2) 0.1861(8) 0.3783(7) 0.047(3) Uani 1 1 d . . . H35 H 0.2740 0.2366 0.3990 0.057 Uiso 1 1 calc R A . C36 C 0.2399(2) 0.1630(8) 0.3754(6) 0.036(3) Uani 1 1 d . A . H36 H 0.2274 0.1972 0.3952 0.043 Uiso 1 1 calc R . . C37 C 0.1867(2) -0.0156(8) 0.2703(6) 0.034(3) Uani 1 1 d . . . C38 C 0.1906(2) -0.1045(8) 0.2742(6) 0.041(3) Uani 1 1 d . A . H38 H 0.1966 -0.1299 0.3152 0.049 Uiso 1 1 calc R . . C39 C 0.1856(2) -0.1538(9) 0.2164(7) 0.049(4) Uani 1 1 d . . . H39 H 0.1882 -0.2122 0.2195 0.059 Uiso 1 1 calc R A . C40 C 0.1768(3) -0.1182(9) 0.1550(7) 0.053(4) Uani 1 1 d . A . H40 H 0.1731 -0.1526 0.1173 0.063 Uiso 1 1 calc R . . C41 C 0.1733(3) -0.0304(10) 0.1489(6) 0.051(4) Uani 1 1 d . . . H41 H 0.1677 -0.0061 0.1072 0.061 Uiso 1 1 calc R A . C42 C 0.1784(2) 0.0205(8) 0.2064(6) 0.041(3) Uani 1 1 d . A . H42 H 0.1763 0.0790 0.2025 0.049 Uiso 1 1 calc R . . C43 C 0.0154(2) 0.3351(6) 0.4204(6) 0.026(2) Uani 1 1 d . . . C44 C 0.0067(2) 0.3095(7) 0.3532(6) 0.035(3) Uani 1 1 d . A . H44 H 0.0181 0.3207 0.3197 0.042 Uiso 1 1 calc R . . C45 C -0.0184(2) 0.2683(8) 0.3374(7) 0.041(3) Uani 1 1 d . . . H45 H -0.0239 0.2519 0.2932 0.050 Uiso 1 1 calc R A . C46 C -0.0356(2) 0.2508(8) 0.3868(6) 0.042(3) Uani 1 1 d . A . H46 H -0.0523 0.2213 0.3760 0.050 Uiso 1 1 calc R . . C47 C -0.0279(2) 0.2774(7) 0.4521(6) 0.038(3) Uani 1 1 d . . . H47 H -0.0398 0.2677 0.4848 0.045 Uiso 1 1 calc R A . C48 C -0.0021(2) 0.3191(7) 0.4694(6) 0.030(3) Uani 1 1 d . A . H48 H 0.0031 0.3359 0.5135 0.037 Uiso 1 1 calc R . . C49 C 0.05352(19) 0.4153(7) 0.5254(5) 0.028(2) Uani 1 1 d . . . C50 C 0.0621(3) 0.3554(8) 0.5753(6) 0.044(3) Uani 1 1 d . A . H50 H 0.0661 0.3003 0.5626 0.053 Uiso 1 1 calc R . . C51 C 0.0648(3) 0.3760(8) 0.6431(6) 0.042(3) Uani 1 1 d . . . H51 H 0.0699 0.3344 0.6752 0.050 Uiso 1 1 calc R A . C52 C 0.0601(2) 0.4588(8) 0.6635(6) 0.040(3) Uani 1 1 d . A . H52 H 0.0619 0.4726 0.7089 0.048 Uiso 1 1 calc R . . C53 C 0.0526(2) 0.5202(7) 0.6156(6) 0.033(3) Uani 1 1 d . . . H53 H 0.0498 0.5757 0.6290 0.039 Uiso 1 1 calc R A . C54 C 0.0493(2) 0.5001(7) 0.5472(6) 0.030(3) Uani 1 1 d . A . H54 H 0.0442 0.5423 0.5156 0.036 Uiso 1 1 calc R . . C55 C 0.0478(2) 0.4848(7) 0.3915(5) 0.029(2) Uani 1 1 d . . . C56 C 0.0723(2) 0.5208(7) 0.3712(5) 0.031(3) Uani 1 1 d . A . H56 H 0.0892 0.4912 0.3776 0.038 Uiso 1 1 calc R . . C57 C 0.0713(2) 0.6020(7) 0.3411(6) 0.040(3) Uani 1 1 d . . . H57 H 0.0876 0.6269 0.3293 0.048 Uiso 1 1 calc R A . C58 C 0.0461(2) 0.6440(8) 0.3293(6) 0.040(3) Uani 1 1 d . A . H58 H 0.0455 0.6975 0.3095 0.048 Uiso 1 1 calc R . . C59 C 0.0218(2) 0.6082(7) 0.3463(6) 0.038(3) Uani 1 1 d . . . H59 H 0.0048 0.6365 0.3363 0.046 Uiso 1 1 calc R A . C60 C 0.0224(2) 0.5293(7) 0.3787(6) 0.034(3) Uani 1 1 d . A . H60 H 0.0060 0.5064 0.3917 0.041 Uiso 1 1 calc R . . C61 C 0.1596(2) 0.5261(7) 0.4884(5) 0.031(3) Uani 1 1 d . A . C62 C 0.1808(2) 0.5729(8) 0.5256(6) 0.042(3) Uani 1 1 d . . . H62 H 0.1977 0.5824 0.5082 0.051 Uiso 1 1 calc R A . C63 C 0.1767(3) 0.6055(8) 0.5889(6) 0.046(3) Uani 1 1 d . A . H63 H 0.1911 0.6352 0.6140 0.055 Uiso 1 1 calc R . . C64 C 0.1514(3) 0.5936(8) 0.6137(6) 0.046(3) Uani 1 1 d . . . H64 H 0.1486 0.6164 0.6553 0.055 Uiso 1 1 calc R A . C65 C 0.1297(3) 0.5474(8) 0.5772(6) 0.045(3) Uani 1 1 d . A . H65 H 0.1127 0.5389 0.5941 0.054 Uiso 1 1 calc R . . C66 C 0.1344(2) 0.5146(7) 0.5151(6) 0.037(3) Uani 1 1 d . . . H66 H 0.1202 0.4838 0.4906 0.044 Uiso 1 1 calc R A . C67 C 0.2023(2) 0.4733(7) 0.4054(6) 0.034(3) Uani 1 1 d . A . C68 C 0.2155(2) 0.4072(7) 0.4439(6) 0.036(3) Uani 1 1 d . . . H68 H 0.2047 0.3705 0.4666 0.043 Uiso 1 1 calc R A . C69 C 0.2440(2) 0.3954(8) 0.4487(6) 0.043(3) Uani 1 1 d . A . H69 H 0.2525 0.3524 0.4756 0.051 Uiso 1 1 calc R . . C70 C 0.2602(2) 0.4492(9) 0.4126(7) 0.047(3) Uani 1 1 d . . . H70 H 0.2795 0.4422 0.4156 0.056 Uiso 1 1 calc R A . C71 C 0.2473(2) 0.5125(9) 0.3726(6) 0.046(3) Uani 1 1 d . A . H71 H 0.2580 0.5462 0.3470 0.055 Uiso 1 1 calc R . . C72 C 0.2183(2) 0.5262(7) 0.3702(6) 0.037(3) Uani 1 1 d . . . H72 H 0.2099 0.5707 0.3449 0.044 Uiso 1 1 calc R A . C73 C 0.15319(19) 0.5666(6) 0.3453(5) 0.026(2) Uani 1 1 d . A . C74 C 0.1527(2) 0.6528(7) 0.3639(6) 0.034(3) Uani 1 1 d . . . H74 H 0.1580 0.6688 0.4082 0.041 Uiso 1 1 calc R A . C75 C 0.1442(2) 0.7135(8) 0.3159(7) 0.044(3) Uani 1 1 d . A . H75 H 0.1434 0.7702 0.3284 0.053 Uiso 1 1 calc R . . C76 C 0.1370(2) 0.6900(8) 0.2486(6) 0.039(3) Uani 1 1 d . . . H76 H 0.1320 0.7312 0.2161 0.047 Uiso 1 1 calc R A . C77 C 0.1372(2) 0.6061(8) 0.2308(7) 0.044(3) Uani 1 1 d . A . H77 H 0.1319 0.5907 0.1864 0.052 Uiso 1 1 calc R . . C78 C 0.1452(2) 0.5444(7) 0.2774(6) 0.033(3) Uani 1 1 d . . . H78 H 0.1454 0.4878 0.2643 0.040 Uiso 1 1 calc R A . C79 C 0.2235(4) 0.2461(12) 0.2126(9) 0.084(5) Uiso 1 1 d . . . H79A H 0.2323 0.2027 0.2421 0.100 Uiso 1 1 calc R . . H79B H 0.2060 0.2227 0.1907 0.100 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 0.0226(2) 0.0259(2) 0.0354(3) 0.00018(19) 0.00488(17) 0.00499(17) Au2 0.0259(2) 0.0233(2) 0.0309(3) 0.00077(19) 0.00164(17) -0.00399(16) Cl1 0.141(4) 0.062(3) 0.054(3) 0.004(2) -0.002(2) 0.016(3) Cl2 0.057(2) 0.066(3) 0.093(3) -0.005(2) 0.002(2) -0.0107(18) Ni1 0.0310(6) 0.0219(7) 0.0313(7) -0.0014(6) -0.0018(5) 0.0027(5) Ni2 0.0281(6) 0.0205(6) 0.0307(7) 0.0001(5) -0.0012(5) 0.0011(5) O1 0.067(6) 0.079(8) 0.038(6) 0.005(5) 0.002(5) 0.018(5) O2 0.031(4) 0.075(7) 0.040(5) -0.001(5) -0.004(4) 0.009(4) O3 0.045(5) 0.049(6) 0.040(5) 0.003(4) -0.013(4) -0.013(4) O4 0.102(8) 0.068(7) 0.038(6) 0.016(5) -0.007(5) -0.044(6) O5 0.081(7) 0.056(7) 0.053(7) -0.017(5) -0.004(5) 0.007(5) O6 0.087(8) 0.062(7) 0.070(8) 0.006(6) -0.025(6) 0.006(6) P1 0.0216(12) 0.0227(15) 0.0382(18) 0.0030(13) 0.0021(12) -0.0008(11) P2 0.0228(12) 0.0247(15) 0.0249(15) -0.0015(12) 0.0041(11) -0.0001(11) P3 0.0257(13) 0.0219(15) 0.0313(16) 0.0003(12) 0.0060(11) 0.0039(11) P4 0.0266(13) 0.0231(15) 0.0306(16) 0.0020(13) -0.0008(11) -0.0014(11) Pt1 0.0310(6) 0.0219(7) 0.0313(7) -0.0014(6) -0.0018(5) 0.0027(5) Pt2 0.0281(6) 0.0205(6) 0.0307(7) 0.0001(5) -0.0012(5) 0.0011(5) Pt3 0.02217(19) 0.0206(2) 0.0273(2) 0.00013(17) -0.00006(16) -0.00027(16) Pt4 0.02299(19) 0.0260(2) 0.0249(2) -0.00095(18) 0.00055(16) 0.00295(16) C1 0.046(7) 0.039(7) 0.027(7) 0.016(6) -0.007(5) -0.009(6) C2 0.036(6) 0.027(6) 0.034(7) 0.013(5) 0.002(5) 0.008(5) C3 0.029(5) 0.030(6) 0.032(7) 0.000(5) -0.002(5) 0.000(5) C4 0.047(7) 0.022(6) 0.034(7) 0.009(5) 0.002(5) -0.012(5) C5 0.041(7) 0.048(8) 0.050(9) 0.002(7) 0.004(6) 0.008(6) C6 0.044(7) 0.043(8) 0.063(10) 0.000(7) -0.012(6) 0.012(6) C7 0.032(6) 0.024(6) 0.036(7) -0.004(5) -0.005(5) 0.001(5) C8 0.033(6) 0.027(6) 0.046(8) 0.002(6) 0.001(5) -0.003(5) C9 0.053(7) 0.039(7) 0.036(7) 0.000(6) 0.011(6) 0.008(6) C10 0.066(9) 0.036(8) 0.038(8) -0.008(6) 0.002(6) 0.008(6) C11 0.053(7) 0.033(7) 0.043(8) -0.005(6) -0.007(6) -0.004(6) C12 0.039(6) 0.028(7) 0.047(8) 0.010(6) 0.004(5) -0.009(5) C13 0.020(5) 0.028(6) 0.050(8) 0.006(6) 0.011(5) -0.005(4) C14 0.030(6) 0.026(7) 0.053(8) 0.010(6) 0.002(5) -0.002(5) C15 0.035(6) 0.028(7) 0.053(9) 0.010(6) 0.005(5) 0.001(5) C16 0.032(6) 0.034(7) 0.057(9) 0.021(6) 0.006(6) -0.005(5) C17 0.040(6) 0.059(9) 0.033(7) 0.021(7) 0.010(5) -0.012(6) C18 0.039(6) 0.029(7) 0.036(7) -0.004(6) 0.002(5) 0.003(5) C19 0.022(5) 0.020(6) 0.045(7) -0.011(5) 0.006(5) 0.000(4) C20 0.035(6) 0.067(10) 0.062(10) 0.009(8) 0.014(6) -0.009(7) C21 0.032(7) 0.091(13) 0.087(12) 0.003(10) 0.008(7) -0.014(8) C22 0.018(6) 0.064(10) 0.102(13) -0.029(9) 0.007(7) -0.006(6) C23 0.030(7) 0.050(9) 0.120(14) -0.005(9) -0.011(8) 0.010(6) C24 0.036(6) 0.033(7) 0.077(10) 0.004(7) -0.010(6) 0.002(5) C25 0.029(5) 0.024(6) 0.034(7) -0.004(5) 0.006(5) 0.001(5) C26 0.037(6) 0.038(7) 0.035(7) -0.005(6) 0.003(5) -0.003(5) C27 0.049(7) 0.041(8) 0.043(8) 0.008(6) 0.003(6) 0.006(6) C28 0.057(8) 0.041(8) 0.044(8) 0.013(6) 0.003(6) -0.001(6) C29 0.044(7) 0.036(7) 0.046(8) 0.003(6) 0.009(6) -0.005(6) C30 0.034(6) 0.034(7) 0.035(7) 0.008(5) 0.004(5) 0.001(5) C31 0.025(5) 0.025(6) 0.038(7) -0.003(5) 0.004(5) 0.002(4) C32 0.038(6) 0.036(7) 0.041(7) -0.001(6) 0.013(5) -0.002(5) C33 0.027(6) 0.044(8) 0.047(8) -0.006(6) 0.009(5) -0.008(5) C34 0.031(6) 0.037(7) 0.041(7) 0.005(6) 0.007(5) -0.003(5) C35 0.037(6) 0.037(7) 0.070(10) -0.006(7) 0.015(6) -0.013(6) C36 0.032(6) 0.043(7) 0.035(7) -0.006(6) 0.013(5) -0.004(5) C37 0.029(5) 0.038(7) 0.040(7) -0.009(6) 0.018(5) -0.003(5) C38 0.035(6) 0.043(8) 0.045(8) -0.015(6) 0.011(5) 0.000(5) C39 0.041(7) 0.048(9) 0.062(10) -0.016(7) 0.023(6) -0.013(6) C40 0.053(8) 0.056(10) 0.051(9) -0.027(8) 0.017(7) -0.024(7) C41 0.052(8) 0.074(11) 0.027(7) -0.006(7) 0.010(6) -0.015(7) C42 0.051(7) 0.041(8) 0.032(7) -0.006(6) 0.007(6) -0.004(6) C43 0.026(5) 0.015(5) 0.038(7) 0.006(5) 0.009(5) 0.003(4) C44 0.039(6) 0.033(7) 0.034(7) 0.002(5) 0.009(5) -0.003(5) C45 0.046(7) 0.036(7) 0.042(8) -0.006(6) 0.006(6) -0.003(6) C46 0.036(6) 0.037(7) 0.052(8) 0.001(6) 0.008(6) -0.012(6) C47 0.032(6) 0.033(7) 0.052(8) -0.002(6) 0.019(6) -0.003(5) C48 0.032(5) 0.021(6) 0.040(7) 0.003(5) 0.011(5) 0.000(5) C49 0.022(5) 0.028(6) 0.034(6) 0.009(5) 0.004(4) -0.005(4) C50 0.055(7) 0.024(7) 0.052(9) 0.004(6) 0.002(6) 0.003(6) C51 0.064(8) 0.027(7) 0.031(7) 0.008(6) -0.006(6) 0.004(6) C52 0.044(6) 0.050(8) 0.025(7) 0.001(6) 0.003(5) -0.003(6) C53 0.035(6) 0.025(6) 0.038(7) 0.003(5) 0.006(5) 0.006(5) C54 0.027(5) 0.030(6) 0.035(7) 0.004(5) 0.010(5) 0.007(5) C55 0.029(5) 0.026(6) 0.033(7) -0.006(5) 0.006(5) 0.001(5) C56 0.038(6) 0.031(6) 0.024(6) -0.002(5) -0.003(5) 0.006(5) C57 0.046(7) 0.029(7) 0.044(8) -0.002(6) 0.002(6) -0.018(6) C58 0.052(7) 0.029(7) 0.040(8) 0.001(6) 0.007(6) -0.004(6) C59 0.041(6) 0.025(6) 0.048(8) 0.001(6) 0.002(6) 0.011(5) C60 0.031(6) 0.033(7) 0.039(7) 0.006(6) 0.015(5) -0.004(5) C61 0.037(6) 0.025(6) 0.030(6) -0.003(5) -0.002(5) -0.002(5) C62 0.037(6) 0.041(8) 0.049(8) 0.002(6) 0.006(6) -0.007(6) C63 0.056(8) 0.036(8) 0.044(8) -0.007(6) -0.004(6) -0.009(6) C64 0.066(8) 0.040(8) 0.030(7) -0.001(6) 0.003(6) 0.000(6) C65 0.059(8) 0.037(8) 0.041(8) -0.001(6) 0.013(6) 0.007(6) C66 0.027(5) 0.036(7) 0.046(8) 0.004(6) -0.001(5) -0.012(5) C67 0.023(5) 0.033(7) 0.042(7) -0.002(6) -0.008(5) 0.000(5) C68 0.035(6) 0.031(7) 0.041(7) 0.004(6) 0.002(5) -0.002(5) C69 0.040(6) 0.045(8) 0.042(8) -0.002(6) 0.001(6) 0.009(6) C70 0.029(6) 0.055(9) 0.055(9) -0.003(7) 0.000(6) 0.002(6) C71 0.035(6) 0.070(10) 0.034(7) 0.018(7) 0.013(5) 0.004(6) C72 0.041(6) 0.028(6) 0.043(7) 0.008(6) 0.009(5) -0.001(5) C73 0.026(5) 0.017(5) 0.037(7) -0.001(5) 0.009(5) 0.000(4) C74 0.034(6) 0.028(6) 0.040(7) 0.005(6) 0.004(5) 0.000(5) C75 0.041(7) 0.040(8) 0.052(9) -0.003(6) 0.013(6) -0.003(6) C76 0.038(6) 0.036(7) 0.045(8) 0.012(6) 0.006(5) -0.005(5) C77 0.036(6) 0.049(8) 0.043(8) 0.012(7) -0.004(5) -0.002(6) C78 0.036(6) 0.025(6) 0.040(7) 0.010(5) 0.011(5) -0.001(5) _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 P3 2.300(3) . ? Au1 Ni2 2.6512(13) . ? Au1 Ni1 2.6546(12) . ? Au1 Au2 2.9133(6) . ? Au1 Pt3 3.0608(6) . ? Au2 P4 2.302(3) . ? Au2 Ni2 2.6328(12) . ? Au2 Ni1 2.6353(13) . ? Au2 Pt4 3.2410(6) . ? Cl1 C79 1.759(18) . ? Cl2 C79 1.741(17) . ? Ni1 C5 1.769(15) . ? Ni1 C2 1.971(10) . ? Ni1 C4 1.986(11) . ? Ni1 Pt3 2.5854(12) . ? Ni1 Pt4 2.5871(14) . ? Ni1 Ni2 2.8078(17) . ? Ni2 C6 1.765(14) . ? Ni2 C3 1.986(11) . ? Ni2 C1 2.028(13) . ? Ni2 Pt4 2.5702(12) . ? Ni2 Pt3 2.6192(13) . ? O1 C1 1.183(14) . ? O2 C2 1.183(12) . ? O3 C3 1.176(12) . ? O4 C4 1.169(13) . ? O5 C5 1.174(15) . ? O6 C6 1.158(16) . ? P1 C7 1.848(11) . ? P1 C19 1.854(10) . ? P1 C13 1.864(11) . ? P1 Pt3 2.303(3) . ? P2 C37 1.847(12) . ? P2 C31 1.852(10) . ? P2 C25 1.857(11) . ? P2 Pt4 2.305(3) . ? P3 C49 1.818(11) . ? P3 C55 1.831(11) . ? P3 C43 1.855(10) . ? P4 C73 1.836(11) . ? P4 C67 1.839(10) . ? P4 C61 1.856(11) . ? Pt3 C4 2.027(12) . ? Pt3 C3 2.064(11) . ? Pt4 C1 2.013(11) . ? Pt4 C2 2.051(11) . ? C7 C12 1.391(15) . ? C7 C8 1.410(15) . ? C8 C9 1.394(16) . ? C9 C10 1.406(17) . ? C10 C11 1.385(18) . ? C11 C12 1.404(17) . ? C13 C14 1.381(16) . ? C13 C18 1.400(16) . ? C14 C15 1.408(16) . ? C15 C16 1.379(17) . ? C16 C17 1.388(18) . ? C17 C18 1.407(16) . ? C19 C24 1.406(16) . ? C19 C20 1.407(17) . ? C20 C21 1.400(17) . ? C21 C22 1.37(2) . ? C22 C23 1.39(2) . ? C23 C24 1.415(17) . ? C25 C26 1.393(14) . ? C25 C30 1.394(15) . ? C26 C27 1.425(16) . ? C27 C28 1.374(17) . ? C28 C29 1.396(17) . ? C29 C30 1.397(16) . ? C31 C32 1.394(15) . ? C31 C36 1.434(15) . ? C32 C33 1.410(14) . ? C33 C34 1.366(16) . ? C34 C35 1.412(17) . ? C35 C36 1.383(15) . ? C37 C38 1.414(17) . ? C37 C42 1.414(16) . ? C38 C39 1.392(17) . ? C39 C40 1.374(19) . ? C40 C41 1.40(2) . ? C41 C42 1.403(17) . ? C43 C48 1.387(15) . ? C43 C44 1.421(15) . ? C44 C45 1.374(15) . ? C45 C46 1.387(17) . ? C46 C47 1.384(17) . ? C47 C48 1.407(15) . ? C49 C50 1.402(15) . ? C49 C54 1.429(15) . ? C50 C51 1.389(17) . ? C51 C52 1.394(17) . ? C52 C53 1.380(16) . ? C53 C54 1.397(15) . ? C55 C60 1.403(14) . ? C55 C56 1.404(15) . ? C56 C57 1.414(15) . ? C57 C58 1.372(16) . ? C58 C59 1.374(16) . ? C59 C60 1.402(15) . ? C61 C66 1.387(15) . ? C61 C62 1.399(15) . ? C62 C63 1.403(17) . ? C63 C64 1.376(18) . ? C64 C65 1.404(17) . ? C65 C66 1.388(17) . ? C67 C72 1.382(16) . ? C67 C68 1.403(15) . ? C68 C69 1.373(15) . ? C69 C70 1.404(18) . ? C70 C71 1.378(17) . ? C71 C72 1.403(15) . ? C73 C74 1.410(15) . ? C73 C78 1.414(15) . ? C74 C75 1.383(16) . ? C75 C76 1.404(17) . ? C76 C77 1.370(17) . ? C77 C78 1.372(16) . ? 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 P3 Au1 Ni2 146.14(8) . . ? P3 Au1 Ni1 149.50(8) . . ? Ni2 Au1 Ni1 63.90(4) . . ? P3 Au1 Au2 126.79(7) . . ? Ni2 Au1 Au2 56.24(3) . . ? Ni1 Au1 Au2 56.27(3) . . ? P3 Au1 Pt3 138.44(7) . . ? Ni2 Au1 Pt3 54.01(3) . . ? Ni1 Au1 Pt3 53.21(3) . . ? Au2 Au1 Pt3 94.740(15) . . ? P4 Au2 Ni2 158.14(8) . . ? P4 Au2 Ni1 137.43(8) . . ? Ni2 Au2 Ni1 64.41(4) . . ? P4 Au2 Au1 128.71(7) . . ? Ni2 Au2 Au1 56.84(3) . . ? Ni1 Au2 Au1 56.90(3) . . ? P4 Au2 Pt4 138.11(7) . . ? Ni2 Au2 Pt4 50.61(3) . . ? Ni1 Au2 Pt4 50.98(3) . . ? Au1 Au2 Pt4 91.430(15) . . ? C5 Ni1 C2 98.7(5) . . ? C5 Ni1 C4 97.9(6) . . ? C2 Ni1 C4 101.2(5) . . ? C5 Ni1 Pt3 137.9(4) . . ? C2 Ni1 Pt3 113.0(3) . . ? C4 Ni1 Pt3 50.6(3) . . ? C5 Ni1 Pt4 143.8(4) . . ? C2 Ni1 Pt4 51.3(3) . . ? C4 Ni1 Pt4 106.8(4) . . ? Pt3 Ni1 Pt4 77.94(4) . . ? C5 Ni1 Au2 88.1(4) . . ? C2 Ni1 Au2 94.9(3) . . ? C4 Ni1 Au2 161.7(3) . . ? Pt3 Ni1 Au2 114.73(5) . . ? Pt4 Ni1 Au2 76.71(4) . . ? C5 Ni1 Au1 87.9(4) . . ? C2 Ni1 Au1 160.5(3) . . ? C4 Ni1 Au1 96.0(3) . . ? Pt3 Ni1 Au1 71.47(3) . . ? Pt4 Ni1 Au1 114.62(5) . . ? Au2 Ni1 Au1 66.83(3) . . ? C5 Ni1 Ni2 138.0(4) . . ? C2 Ni1 Ni2 107.1(3) . . ? C4 Ni1 Ni2 108.5(3) . . ? Pt3 Ni1 Ni2 57.93(4) . . ? Pt4 Ni1 Ni2 56.73(4) . . ? Au2 Ni1 Ni2 57.75(4) . . ? Au1 Ni1 Ni2 57.99(4) . . ? C6 Ni2 C3 99.7(5) . . ? C6 Ni2 C1 98.1(6) . . ? C3 Ni2 C1 101.1(5) . . ? C6 Ni2 Pt4 141.1(5) . . ? C3 Ni2 Pt4 107.6(3) . . ? C1 Ni2 Pt4 50.2(3) . . ? C6 Ni2 Pt3 141.0(4) . . ? C3 Ni2 Pt3 51.0(3) . . ? C1 Ni2 Pt3 111.3(3) . . ? Pt4 Ni2 Pt3 77.63(4) . . ? C6 Ni2 Au2 86.6(4) . . ? C3 Ni2 Au2 160.2(3) . . ? C1 Ni2 Au2 96.5(3) . . ? Pt4 Ni2 Au2 77.05(3) . . ? Pt3 Ni2 Au2 113.67(5) . . ? C6 Ni2 Au1 89.1(5) . . ? C3 Ni2 Au1 94.2(3) . . ? C1 Ni2 Au1 161.6(3) . . ? Pt4 Ni2 Au1 115.32(5) . . ? Pt3 Ni2 Au1 71.00(3) . . ? Au2 Ni2 Au1 66.92(3) . . ? C6 Ni2 Ni1 137.9(5) . . ? C3 Ni2 Ni1 107.7(3) . . ? C1 Ni2 Ni1 106.9(3) . . ? Pt4 Ni2 Ni1 57.30(4) . . ? Pt3 Ni2 Ni1 56.77(4) . . ? Au2 Ni2 Ni1 57.84(4) . . ? Au1 Ni2 Ni1 58.11(4) . . ? C7 P1 C19 103.2(5) . . ? C7 P1 C13 103.8(5) . . ? C19 P1 C13 102.1(5) . . ? C7 P1 Pt3 111.0(4) . . ? C19 P1 Pt3 116.8(3) . . ? C13 P1 Pt3 118.2(3) . . ? C37 P2 C31 102.6(5) . . ? C37 P2 C25 101.0(5) . . ? C31 P2 C25 104.4(5) . . ? C37 P2 Pt4 116.9(4) . . ? C31 P2 Pt4 119.0(3) . . ? C25 P2 Pt4 110.9(3) . . ? C49 P3 C55 104.2(5) . . ? C49 P3 C43 104.9(5) . . ? C55 P3 C43 104.7(5) . . ? C49 P3 Au1 113.1(3) . . ? C55 P3 Au1 114.8(3) . . ? C43 P3 Au1 114.0(3) . . ? C73 P4 C67 104.9(5) . . ? C73 P4 C61 104.4(5) . . ? C67 P4 C61 103.5(5) . . ? C73 P4 Au2 116.9(3) . . ? C67 P4 Au2 111.9(4) . . ? C61 P4 Au2 113.8(4) . . ? C4 Pt3 C3 162.3(4) . . ? C4 Pt3 P1 102.4(3) . . ? C3 Pt3 P1 95.2(3) . . ? C4 Pt3 Ni1 49.2(3) . . ? C3 Pt3 Ni1 113.6(3) . . ? P1 Pt3 Ni1 150.39(8) . . ? C4 Pt3 Ni2 114.5(3) . . ? C3 Pt3 Ni2 48.4(3) . . ? P1 Pt3 Ni2 142.43(8) . . ? Ni1 Pt3 Ni2 65.29(4) . . ? C4 Pt3 Au1 83.6(3) . . ? C3 Pt3 Au1 81.5(3) . . ? P1 Pt3 Au1 140.86(7) . . ? Ni1 Pt3 Au1 55.32(3) . . ? Ni2 Pt3 Au1 54.99(3) . . ? C1 Pt4 C2 156.8(5) . . ? C1 Pt4 P2 105.8(4) . . ? C2 Pt4 P2 93.9(3) . . ? C1 Pt4 Ni2 50.8(4) . . ? C2 Pt4 Ni2 113.6(3) . . ? P2 Pt4 Ni2 150.31(7) . . ? C1 Pt4 Ni1 116.0(4) . . ? C2 Pt4 Ni1 48.6(3) . . ? P2 Pt4 Ni1 136.89(8) . . ? Ni2 Pt4 Ni1 65.97(4) . . ? C1 Pt4 Au2 79.8(4) . . ? C2 Pt4 Au2 77.0(3) . . ? P2 Pt4 Au2 151.96(7) . . ? Ni2 Pt4 Au2 52.34(3) . . ? Ni1 Pt4 Au2 52.31(3) . . ? O1 C1 Pt4 149.0(10) . . ? O1 C1 Ni2 130.8(9) . . ? Pt4 C1 Ni2 79.0(5) . . ? O2 C2 Ni1 137.1(10) . . ? O2 C2 Pt4 142.2(9) . . ? Ni1 C2 Pt4 80.1(4) . . ? O3 C3 Ni2 134.7(9) . . ? O3 C3 Pt3 144.5(9) . . ? Ni2 C3 Pt3 80.6(4) . . ? O4 C4 Ni1 130.8(9) . . ? O4 C4 Pt3 148.8(9) . . ? Ni1 C4 Pt3 80.2(4) . . ? O5 C5 Ni1 176.3(12) . . ? O6 C6 Ni2 178.4(14) . . ? C12 C7 C8 118.6(11) . . ? C12 C7 P1 122.9(9) . . ? C8 C7 P1 118.4(8) . . ? C9 C8 C7 120.4(10) . . ? C8 C9 C10 120.3(12) . . ? C11 C10 C9 119.5(12) . . ? C10 C11 C12 120.0(11) . . ? C7 C12 C11 121.1(11) . . ? C14 C13 C18 118.6(11) . . ? C14 C13 P1 123.4(10) . . ? C18 C13 P1 118.0(9) . . ? C13 C14 C15 121.0(12) . . ? C16 C15 C14 120.5(12) . . ? C15 C16 C17 119.0(11) . . ? C16 C17 C18 120.8(12) . . ? C13 C18 C17 120.1(11) . . ? C24 C19 C20 119.0(10) . . ? C24 C19 P1 117.4(9) . . ? C20 C19 P1 123.4(9) . . ? C21 C20 C19 120.3(13) . . ? C22 C21 C20 120.6(14) . . ? C21 C22 C23 120.1(12) . . ? C22 C23 C24 120.3(13) . . ? C19 C24 C23 119.4(13) . . ? C26 C25 C30 119.2(11) . . ? C26 C25 P2 123.3(8) . . ? C30 C25 P2 117.5(8) . . ? C25 C26 C27 119.7(11) . . ? C28 C27 C26 119.9(11) . . ? C27 C28 C29 120.6(12) . . ? C28 C29 C30 119.3(11) . . ? C25 C30 C29 121.2(10) . . ? C32 C31 C36 118.9(10) . . ? C32 C31 P2 122.5(8) . . ? C36 C31 P2 118.3(8) . . ? C31 C32 C33 119.7(11) . . ? C34 C33 C32 121.4(11) . . ? C33 C34 C35 119.7(11) . . ? C36 C35 C34 120.3(12) . . ? C35 C36 C31 119.9(11) . . ? C38 C37 C42 118.1(11) . . ? C38 C37 P2 122.4(9) . . ? C42 C37 P2 119.5(9) . . ? C39 C38 C37 119.9(13) . . ? C40 C39 C38 121.4(14) . . ? C39 C40 C41 120.3(13) . . ? C40 C41 C42 119.1(13) . . ? C41 C42 C37 121.1(12) . . ? C48 C43 C44 118.9(10) . . ? C48 C43 P3 124.0(9) . . ? C44 C43 P3 117.1(8) . . ? C45 C44 C43 120.4(11) . . ? C44 C45 C46 120.5(12) . . ? C47 C46 C45 119.9(11) . . ? C46 C47 C48 120.4(11) . . ? C43 C48 C47 119.9(11) . . ? C50 C49 C54 117.0(10) . . ? C50 C49 P3 119.4(9) . . ? C54 C49 P3 123.4(8) . . ? C51 C50 C49 121.8(11) . . ? C50 C51 C52 120.3(11) . . ? C53 C52 C51 119.4(11) . . ? C52 C53 C54 121.0(11) . . ? C53 C54 C49 120.4(10) . . ? C60 C55 C56 118.7(10) . . ? C60 C55 P3 122.5(8) . . ? C56 C55 P3 118.7(8) . . ? C55 C56 C57 120.1(10) . . ? C58 C57 C56 119.8(11) . . ? C57 C58 C59 120.9(11) . . ? C58 C59 C60 120.3(10) . . ? C59 C60 C55 120.1(10) . . ? C66 C61 C62 118.3(11) . . ? C66 C61 P4 119.5(8) . . ? C62 C61 P4 122.2(9) . . ? C61 C62 C63 120.5(11) . . ? C64 C63 C62 119.7(11) . . ? C63 C64 C65 120.9(12) . . ? C66 C65 C64 118.3(12) . . ? C61 C66 C65 122.3(10) . . ? C72 C67 C68 119.1(10) . . ? C72 C67 P4 124.9(9) . . ? C68 C67 P4 116.0(9) . . ? C69 C68 C67 121.5(11) . . ? C68 C69 C70 119.0(11) . . ? C71 C70 C69 120.1(11) . . ? C70 C71 C72 120.3(11) . . ? C67 C72 C71 119.9(11) . . ? C74 C73 C78 118.7(10) . . ? C74 C73 P4 123.5(8) . . ? C78 C73 P4 117.8(8) . . ? C75 C74 C73 119.8(11) . . ? C74 C75 C76 120.3(12) . . ? C77 C76 C75 119.7(12) . . ? C76 C77 C78 121.2(12) . . ? C77 C78 C73 120.2(11) . . ? Cl2 C79 Cl1 114.5(10) . . ? _diffrn_measured_fraction_theta_max 0.890 _diffrn_reflns_theta_full 25.29 _diffrn_measured_fraction_theta_full 0.890 _refine_diff_density_max 3.294 _refine_diff_density_min -1.401 _refine_diff_density_rms 0.366