#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7101002
loop_
_publ_author_name
'S. Hagen'
'L. Wesemann'
'I. Pantenburg'
_publ_section_title
;
Formation of Novel Anionic Gold-Tin Cluster Compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416472e
_journal_year                    2005
_chemical_formula_sum            'C55 H164 Au3 B33 Cl2 N3 P3 Sn3'
_chemical_formula_weight         2335.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.469(7)
_cell_angle_beta                 97.728(7)
_cell_angle_gamma                116.274(6)
_cell_formula_units_Z            2
_cell_length_a                   15.6847(14)
_cell_length_b                   16.7136(14)
_cell_length_c                   21.813(2)
_cell_measurement_temperature    120(2)
_cell_volume                     4890.1(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.586
_refine_ls_R_factor_obs          0.0412
_refine_ls_wR_factor_obs         0.0801
_cod_database_code               7101002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au1 Au 0.32952(2) 0.50297(2) 0.31653(2) 0.02582(8) Uani 1 d . .
Au2 Au 0.15025(2) 0.45428(2) 0.25928(2) 0.02885(8) Uani 1 d . .
Au3 Au 0.22935(2) 0.56665(2) 0.39135(2) 0.03218(9) Uani 1 d . .
Sn1 Sn 0.26142(4) 0.39321(4) 0.19279(3) 0.03094(14) Uani 1 d . .
B101 B 0.1418(9) 0.2315(7) 0.3393(6) 0.049(3) Uani 1 d . .
H101 H 0.1608(9) 0.2209(7) 0.2928(6) 0.058 Uiso 1 calc R .
B102 B 0.0346(8) 0.2511(7) 0.3493(6) 0.046(3) Uani 1 d . .
H102 H -0.0155(8) 0.2521(7) 0.3094(6) 0.055 Uiso 1 calc R .
B103 B 0.2359(8) 0.2866(7) 0.4176(6) 0.048(3) Uani 1 d . .
H103 H 0.3144(8) 0.3108(7) 0.4211(6) 0.057 Uiso 1 calc R .
B104 B 0.0676(7) 0.3229(7) 0.4355(5) 0.039(3) Uani 1 d . .
H104 H 0.0396(7) 0.3713(7) 0.4504(5) 0.047 Uiso 1 calc R .
B105 B 0.1879(8) 0.3432(7) 0.4758(5) 0.043(3) Uani 1 d . .
H105 H 0.2368(8) 0.4044(7) 0.5164(5) 0.051 Uiso 1 calc R .
B106 B 0.0783(9) 0.2533(7) 0.4845(6) 0.048(3) Uani 1 d . .
H106 H 0.0564(9) 0.2576(7) 0.5303(6) 0.058 Uiso 1 calc R .
B107 B 0.1788(8) 0.2349(7) 0.4746(5) 0.047(3) Uani 1 d . .
H107 H 0.2233(8) 0.2287(7) 0.5151(5) 0.056 Uiso 1 calc R .
B108 B -0.0088(7) 0.2016(7) 0.4113(5) 0.042(3) Uani 1 d . .
H108 H -0.0872(7) 0.1730(7) 0.4102(5) 0.050 Uiso 1 calc R .
B109 B 0.1528(7) 0.1681(7) 0.3948(5) 0.039(3) Uani 1 d . .
H109 H 0.1795(7) 0.1179(7) 0.3829(5) 0.047 Uiso 1 calc R .
B110 B 0.0333(8) 0.1473(7) 0.3539(5) 0.044(3) Uani 1 d . .
H110 H -0.0172(8) 0.0838(7) 0.3155(5) 0.053 Uiso 1 calc R .
B111 B 0.0593(6) 0.1479(6) 0.4364(5) 0.034(2) Uani 1 d . .
H111 H 0.0256(6) 0.0834(6) 0.4511(5) 0.041 Uiso 1 calc R .
Sn2 Sn 0.30009(4) 0.65768(4) 0.30239(3) 0.03567(15) Uani 1 d . .
B201 B 0.3310(8) 0.7011(7) 0.2089(5) 0.038(2) Uani 1 d . .
H201 H 0.3122(8) 0.6406(7) 0.1691(5) 0.046 Uiso 1 calc R .
B202 B 0.2347(7) 0.7265(7) 0.2393(5) 0.038(2) Uani 1 d . .
H202 H 0.1553(7) 0.6824(7) 0.2192(5) 0.046 Uiso 1 calc R .
B203 B 0.4434(8) 0.7540(6) 0.2773(6) 0.045(3) Uani 1 d . .
H203 H 0.4959(8) 0.7271(6) 0.2809(6) 0.054 Uiso 1 calc R .
B204 B 0.2895(7) 0.7949(6) 0.3260(5) 0.035(2) Uani 1 d . .
H204 H 0.2450(7) 0.7938(6) 0.3611(5) 0.042 Uiso 1 calc R .
B205 B 0.4172(7) 0.8120(6) 0.3494(5) 0.035(2) Uani 1 d . .
H205 H 0.4531(7) 0.8218(6) 0.3991(5) 0.042 Uiso 1 calc R .
B206 B 0.3929(8) 0.8996(7) 0.3277(6) 0.045(3) Uani 1 d . .
H206 H 0.4134(8) 0.9643(7) 0.3639(6) 0.054 Uiso 1 calc R .
B207 B 0.4830(7) 0.8742(6) 0.2998(5) 0.036(2) Uani 1 d . .
H207 H 0.5618(7) 0.9227(6) 0.3190(5) 0.043 Uiso 1 calc R .
B208 B 0.2860(7) 0.8461(7) 0.2632(5) 0.041(3) Uani 1 d . .
H208 H 0.2366(7) 0.8764(7) 0.2585(5) 0.050 Uiso 1 calc R .
B209 B 0.4326(7) 0.8095(6) 0.2176(5) 0.035(2) Uani 1 d . .
H209 H 0.4793(7) 0.8165(6) 0.1833(5) 0.042 Uiso 1 calc R .
B210 B 0.3105(8) 0.7924(7) 0.1948(5) 0.041(2) Uani 1 d . .
H210 H 0.2777(8) 0.7878(7) 0.1455(5) 0.049 Uiso 1 calc R .
B211 B 0.4043(7) 0.8987(7) 0.2471(5) 0.038(2) Uani 1 d . .
H211 H 0.4319(7) 0.9628(7) 0.2316(5) 0.046 Uiso 1 calc R .
Sn3 Sn 0.18527(4) 0.38587(4) 0.37944(3) 0.03720(15) Uani 1 d . .
B301 B 0.3744(7) 0.4231(7) 0.1300(5) 0.038(2) Uani 1 d . .
H301 H 0.4340(7) 0.4949(7) 0.1495(5) 0.045 Uiso 1 calc R .
B302 B 0.3609(7) 0.3281(7) 0.1676(5) 0.037(2) Uani 1 d . .
H302 H 0.4127(7) 0.3387(7) 0.2115(5) 0.045 Uiso 1 calc R .
B303 B 0.2301(7) 0.2423(6) 0.1486(5) 0.035(2) Uani 1 d . .
H303 H 0.1980(7) 0.1985(6) 0.1800(5) 0.043 Uiso 1 calc R .
B304 B 0.1580(7) 0.2812(7) 0.0965(5) 0.042(2) Uani 1 d . .
H304 H 0.0807(7) 0.2621(7) 0.0943(5) 0.050 Uiso 1 calc R .
B305 B 0.2505(8) 0.3934(7) 0.0850(4) 0.040(2) Uani 1 d . .
H305 H 0.2312(8) 0.4465(7) 0.0754(4) 0.048 Uiso 1 calc R .
B306 B 0.3320(8) 0.3707(7) 0.0463(5) 0.041(2) Uani 1 d . .
H306 H 0.3653(8) 0.4103(7) 0.0130(5) 0.049 Uiso 1 calc R .
B307 B 0.3985(8) 0.3335(8) 0.0964(5) 0.045(3) Uani 1 d . .
H307 H 0.4743(8) 0.3493(8) 0.0959(5) 0.054 Uiso 1 calc R .
B308 B 0.3117(7) 0.2262(7) 0.1063(5) 0.040(2) Uani 1 d . .
H308 H 0.3315(7) 0.1719(7) 0.1116(5) 0.048 Uiso 1 calc R .
B309 B 0.1932(8) 0.1987(7) 0.0643(5) 0.041(3) Uani 1 d . .
H309 H 0.1359(8) 0.1263(7) 0.0427(5) 0.050 Uiso 1 calc R .
B310 B 0.2045(7) 0.2881(7) 0.0260(5) 0.041(2) Uani 1 d . .
H310 H 0.1553(7) 0.2746(7) -0.0200(5) 0.049 Uiso 1 calc R .
B311 B 0.2945(7) 0.2506(6) 0.0306(5) 0.036(2) Uani 1 d . .
H311 H 0.3028(7) 0.2123(6) -0.0128(5) 0.043 Uiso 1 calc R .
P1 P 0.49300(14) 0.55533(14) 0.36280(10) 0.0282(5) Uani 1 d . .
C1 C 0.3170(7) 0.7702(6) 0.5123(5) 0.051(2) Uani 1 d . .
H1A H 0.3733(7) 0.7609(6) 0.5234(5) 0.070(4) Uiso 1 calc R .
H1B H 0.3283(7) 0.8043(6) 0.4800(5) 0.070(4) Uiso 1 calc R .
C2 C 0.3124(9) 0.8308(7) 0.5724(5) 0.066(3) Uani 1 d . .
H2A H 0.3724(9) 0.8884(7) 0.5873(5) 0.110(6) Uiso 1 calc R .
H2B H 0.3035(9) 0.7991(7) 0.6055(5) 0.110(6) Uiso 1 calc R .
H2C H 0.2584(9) 0.8426(7) 0.5619(5) 0.110(6) Uiso 1 calc R .
C3 C 0.1135(8) 0.6878(8) 0.4512(6) 0.072(3) Uani 1 d . .
H3A H 0.0964(8) 0.7113(8) 0.4891(6) 0.070(4) Uiso 1 calc R .
H3B H 0.1385(8) 0.7366(8) 0.4299(6) 0.070(4) Uiso 1 calc R .
C4 C 0.0290(9) 0.6115(10) 0.4096(8) 0.118(6) Uani 1 d . .
H4A H -0.0193(9) 0.6301(10) 0.3978(8) 0.110(6) Uiso 1 calc R .
H4B H 0.0032(9) 0.5634(10) 0.4308(8) 0.110(6) Uiso 1 calc R .
H4C H 0.0453(9) 0.5887(10) 0.3717(8) 0.110(6) Uiso 1 calc R .
C5 C 0.1853(8) 0.6041(7) 0.5414(5) 0.059(3) Uani 1 d . .
H5A H 0.1672(8) 0.6398(7) 0.5721(5) 0.070(4) Uiso 1 calc R .
H5B H 0.1297(8) 0.5424(7) 0.5243(5) 0.070(4) Uiso 1 calc R .
C6 C 0.2701(9) 0.5970(7) 0.5760(5) 0.069(3) Uani 1 d . .
H6A H 0.2519(9) 0.5680(7) 0.6097(5) 0.110(6) Uiso 1 calc R .
H6B H 0.3251(9) 0.6579(7) 0.5941(5) 0.110(6) Uiso 1 calc R .
H6C H 0.2876(9) 0.5605(7) 0.5462(5) 0.110(6) Uiso 1 calc R .
P2 P -0.0055(2) 0.4105(2) 0.20318(12) 0.0404(6) Uani 1 d . .
C7 C 0.5500(6) 0.6674(5) 0.4219(4) 0.033(2) Uani 1 d . .
H7A H 0.6172(6) 0.6839(5) 0.4408(4) 0.070(4) Uiso 1 calc R .
H7B H 0.5518(6) 0.7138(5) 0.4003(4) 0.070(4) Uiso 1 calc R .
C8 C 0.4968(6) 0.6695(6) 0.4756(4) 0.040(2) Uani 1 d . .
H8A H 0.5303(6) 0.7303(6) 0.5052(4) 0.110(6) Uiso 1 calc R .
H8B H 0.4961(6) 0.6248(6) 0.4979(4) 0.110(6) Uiso 1 calc R .
H8C H 0.4307(6) 0.6548(6) 0.4574(4) 0.110(6) Uiso 1 calc R .
C9 C 0.5125(6) 0.4785(5) 0.4053(4) 0.033(2) Uani 1 d . .
H9A H 0.5811(6) 0.5078(5) 0.4277(4) 0.070(4) Uiso 1 calc R .
H9B H 0.4742(6) 0.4694(5) 0.4373(4) 0.070(4) Uiso 1 calc R .
C10 C 0.4841(7) 0.3843(5) 0.3607(4) 0.043(2) Uani 1 d . .
H10A H 0.4957(7) 0.3466(5) 0.3855(4) 0.110(6) Uiso 1 calc R .
H10B H 0.5227(7) 0.3928(5) 0.3295(4) 0.110(6) Uiso 1 calc R .
H10C H 0.4158(7) 0.3543(5) 0.3392(4) 0.110(6) Uiso 1 calc R .
C11 C 0.5678(6) 0.5690(6) 0.3038(4) 0.036(2) Uani 1 d . .
H11A H 0.5380(6) 0.5112(6) 0.2701(4) 0.070(4) Uiso 1 calc R .
H11B H 0.5666(6) 0.6163(6) 0.2843(4) 0.070(4) Uiso 1 calc R .
C12 C 0.6752(6) 0.5955(7) 0.3311(5) 0.048(2) Uani 1 d . .
H12A H 0.7088(6) 0.6012(7) 0.2971(5) 0.110(6) Uiso 1 calc R .
H12B H 0.6776(6) 0.5483(7) 0.3494(5) 0.110(6) Uiso 1 calc R .
H12C H 0.7062(6) 0.6536(7) 0.3636(5) 0.110(6) Uiso 1 calc R .
P3 P 0.2104(2) 0.6577(2) 0.47637(12) 0.0411(6) Uani 1 d . .
C13 C -0.0723(6) 0.2881(7) 0.1630(5) 0.060(3) Uani 1 d . .
H13A H -0.0312(6) 0.2719(7) 0.1397(5) 0.070(4) Uiso 1 calc R .
H13B H -0.0843(6) 0.2542(7) 0.1954(5) 0.070(4) Uiso 1 calc R .
C14 C -0.1713(7) 0.2552(8) 0.1158(6) 0.082(4) Uani 1 d . .
H14A H -0.2014(7) 0.1895(8) 0.0968(6) 0.110(6) Uiso 1 calc R .
H14B H -0.1605(7) 0.2866(8) 0.0826(6) 0.110(6) Uiso 1 calc R .
H14C H -0.2137(7) 0.2689(8) 0.1385(6) 0.110(6) Uiso 1 calc R .
C15 C -0.0036(7) 0.4768(7) 0.1442(5) 0.057(3) Uani 1 d . .
H15A H -0.0693(7) 0.4493(7) 0.1172(5) 0.070(4) Uiso 1 calc R .
H15B H 0.0143(7) 0.5395(7) 0.1671(5) 0.070(4) Uiso 1 calc R .
C16 C 0.0644(7) 0.4811(7) 0.1025(5) 0.062(3) Uani 1 d . .
H16A H 0.0607(7) 0.5167(7) 0.0733(5) 0.110(6) Uiso 1 calc R .
H16B H 0.0464(7) 0.4195(7) 0.0785(5) 0.110(6) Uiso 1 calc R .
H16C H 0.1301(7) 0.5099(7) 0.1286(5) 0.110(6) Uiso 1 calc R .
C17 C -0.0848(7) 0.4336(7) 0.2482(6) 0.059(3) Uani 1 d . .
H17A H -0.0555(7) 0.4999(7) 0.2669(6) 0.070(4) Uiso 1 calc R .
H17B H -0.1472(7) 0.4135(7) 0.2190(6) 0.070(4) Uiso 1 calc R .
C18 C -0.1030(8) 0.3850(8) 0.3019(6) 0.073(3) Uani 1 d . .
H18A H -0.1454(8) 0.3996(8) 0.3240(6) 0.110(6) Uiso 1 calc R .
H18B H -0.0417(8) 0.4056(8) 0.3316(6) 0.110(6) Uiso 1 calc R .
H18C H -0.1334(8) 0.3191(8) 0.2836(6) 0.110(6) Uiso 1 calc R .
N1 N -0.1790(5) -0.0408(5) 0.3704(4) 0.046(2) Uani 1 d . .
H1 H -0.1244(5) 0.0157(5) 0.3818(4) 0.049(16) Uiso 1 calc R .
C19 C -0.2419(7) -0.0400(7) 0.4164(5) 0.052(3) Uani 1 d . .
H19A H -0.2923(7) -0.1030(7) 0.4112(5) 0.070(4) Uiso 1 calc R .
H19B H -0.2741(7) -0.0044(7) 0.4064(5) 0.070(4) Uiso 1 calc R .
C20 C -0.1812(7) 0.0024(7) 0.4871(5) 0.055(3) Uani 1 d . .
H20A H -0.1255(7) 0.0622(7) 0.4917(5) 0.070(4) Uiso 1 calc R .
H20B H -0.1568(7) -0.0379(7) 0.4997(5) 0.070(4) Uiso 1 calc R .
C21 C -0.2489(8) 0.0137(7) 0.5312(5) 0.065(3) Uani 1 d . .
H21A H -0.2106(8) 0.0407(7) 0.5754(5) 0.070(4) Uiso 1 calc R .
H21B H -0.2693(8) 0.0570(7) 0.5195(5) 0.070(4) Uiso 1 calc R .
C22 C -0.3375(8) -0.0737(7) 0.5273(5) 0.068(3) Uani 1 d . .
H22A H -0.3746(8) -0.0609(7) 0.5555(5) 0.110(6) Uiso 1 calc R .
H22B H -0.3182(8) -0.1165(7) 0.5400(5) 0.110(6) Uiso 1 calc R .
H22C H -0.3770(8) -0.1003(7) 0.4840(5) 0.110(6) Uiso 1 calc R .
C23 C -0.1475(7) -0.1137(6) 0.3735(5) 0.053(3) Uani 1 d . .
H23A H -0.2045(7) -0.1745(6) 0.3558(5) 0.070(4) Uiso 1 calc R .
H23B H -0.1229(7) -0.1078(6) 0.4182(5) 0.070(4) Uiso 1 calc R .
C24 C -0.0691(7) -0.1079(7) 0.3376(5) 0.051(2) Uani 1 d . .
H24A H -0.0110(7) -0.0479(7) 0.3556(5) 0.070(4) Uiso 1 calc R .
H24B H -0.0929(7) -0.1136(7) 0.2927(5) 0.070(4) Uiso 1 calc R .
C25 C -0.0426(7) -0.1851(6) 0.3424(5) 0.053(3) Uani 1 d . .
H25A H -0.0131(7) -0.1756(6) 0.3870(5) 0.070(4) Uiso 1 calc R .
H25B H -0.1021(7) -0.2445(6) 0.3286(5) 0.070(4) Uiso 1 calc R .
C26 C 0.0280(8) -0.1877(8) 0.3016(6) 0.070(3) Uani 1 d . .
H26A H 0.0424(8) -0.2368(8) 0.3060(6) 0.110(6) Uiso 1 calc R .
H26B H 0.0876(8) -0.1296(8) 0.3157(6) 0.110(6) Uiso 1 calc R .
H26C H -0.0014(8) -0.1983(8) 0.2573(6) 0.110(6) Uiso 1 calc R .
C27 C -0.2360(6) -0.0566(6) 0.3022(4) 0.043(2) Uani 1 d . .
H27A H -0.2040(6) -0.0741(6) 0.2713(4) 0.070(4) Uiso 1 calc R .
H27B H -0.3017(6) -0.1079(6) 0.2941(4) 0.070(4) Uiso 1 calc R .
C28 C -0.2435(7) 0.0278(6) 0.2913(5) 0.054(3) Uani 1 d . .
H28A H -0.1783(7) 0.0793(6) 0.2983(5) 0.070(4) Uiso 1 calc R .
H28B H -0.2758(7) 0.0458(6) 0.3217(5) 0.070(4) Uiso 1 calc R .
C29 C -0.3020(6) 0.0052(6) 0.2224(5) 0.051(3) Uani 1 d . .
H29A H -0.3661(6) -0.0484(6) 0.2140(5) 0.070(4) Uiso 1 calc R .
H29B H -0.2676(6) -0.0080(6) 0.1916(5) 0.070(4) Uiso 1 calc R .
C30 C -0.3126(9) 0.0932(9) 0.2167(7) 0.102(5) Uani 1 d . .
H30A H -0.3489(9) 0.0820(9) 0.1742(7) 0.110(6) Uiso 1 calc R .
H30B H -0.2487(9) 0.1457(9) 0.2252(7) 0.110(6) Uiso 1 calc R .
H30C H -0.3467(9) 0.1055(9) 0.2475(7) 0.110(6) Uiso 1 calc R .
N2 N 0.4351(5) 0.6884(5) 0.0675(4) 0.046(2) Uani 1 d . .
H2 H 0.4275(5) 0.7047(5) 0.1077(4) 0.049(16) Uiso 1 calc R .
C31 C 0.5099(7) 0.6553(6) 0.0750(5) 0.048(2) Uani 1 d . .
H31A H 0.4776(7) 0.5919(6) 0.0780(5) 0.070(4) Uiso 1 calc R .
H31B H 0.5351(7) 0.6550(6) 0.0368(5) 0.070(4) Uiso 1 calc R .
C32 C 0.5943(8) 0.7127(8) 0.1327(6) 0.065(3) Uani 1 d . .
H32A H 0.6305(8) 0.7749(8) 0.1284(6) 0.070(4) Uiso 1 calc R .
H32B H 0.5695(8) 0.7168(8) 0.1709(6) 0.070(4) Uiso 1 calc R .
C33 C 0.6611(8) 0.6725(7) 0.1402(7) 0.075(4) Uani 1 d . .
H33A H 0.6281(8) 0.6151(7) 0.1520(7) 0.070(4) Uiso 1 calc R .
H33B H 0.6761(8) 0.6577(7) 0.0993(7) 0.070(4) Uiso 1 calc R .
C34 C 0.7533(11) 0.7354(8) 0.1892(7) 0.106(5) Uani 1 d . .
H34A H 0.7939(11) 0.7063(8) 0.1922(7) 0.110(6) Uiso 1 calc R .
H34B H 0.7391(11) 0.7492(8) 0.2300(7) 0.110(6) Uiso 1 calc R .
H34C H 0.7871(11) 0.7918(8) 0.1772(7) 0.110(6) Uiso 1 calc R .
C35 C 0.4732(7) 0.7757(6) 0.0457(5) 0.051(2) Uani 1 d . .
H35A H 0.5355(7) 0.8222(6) 0.0747(5) 0.070(4) Uiso 1 calc R .
H35B H 0.4840(7) 0.7628(6) 0.0031(5) 0.070(4) Uiso 1 calc R .
C36 C 0.4015(8) 0.8121(7) 0.0445(5) 0.063(3) Uani 1 d . .
H36A H 0.3675(8) 0.7969(7) 0.0782(5) 0.070(4) Uiso 1 calc R .
H36B H 0.3530(8) 0.7811(7) 0.0037(5) 0.070(4) Uiso 1 calc R .
C37 C 0.4484(8) 0.9160(7) 0.0537(6) 0.067(3) Uani 1 d . .
H37A H 0.4823(8) 0.9313(7) 0.0200(6) 0.070(4) Uiso 1 calc R .
H37B H 0.4968(8) 0.9471(7) 0.0945(6) 0.070(4) Uiso 1 calc R .
C38 C 0.3745(8) 0.9528(8) 0.0524(7) 0.078(4) Uani 1 d . .
H38A H 0.4084(8) 1.0186(8) 0.0584(7) 0.110(6) Uiso 1 calc R .
H38B H 0.3417(8) 0.9393(8) 0.0863(7) 0.110(6) Uiso 1 calc R .
H38C H 0.3272(8) 0.9235(8) 0.0117(7) 0.110(6) Uiso 1 calc R .
C39 C 0.3358(8) 0.6132(7) 0.0283(5) 0.063(3) Uani 1 d . .
H39A H 0.2888(8) 0.6358(7) 0.0315(5) 0.070(4) Uiso 1 calc R .
H39B H 0.3161(8) 0.5607(7) 0.0464(5) 0.070(4) Uiso 1 calc R .
C40 C 0.3323(9) 0.5811(8) -0.0415(6) 0.074(3) Uani 1 d . .
H40A H 0.3817(9) 0.5618(8) -0.0453(6) 0.070(4) Uiso 1 calc R .
H40B H 0.3462(9) 0.6318(8) -0.0611(6) 0.070(4) Uiso 1 calc R .
C41 C 0.2306(9) 0.4999(8) -0.0762(7) 0.085(4) Uani 1 d . .
H41A H 0.2207(9) 0.4469(8) -0.0600(7) 0.070(4) Uiso 1 calc R .
H41B H 0.1810(9) 0.5168(8) -0.0670(7) 0.070(4) Uiso 1 calc R .
C42 C 0.2187(12) 0.4736(10) -0.1477(7) 0.120(6) Uani 1 d . .
H42A H 0.1543(12) 0.4227(10) -0.1678(7) 0.110(6) Uiso 1 calc R .
H42B H 0.2669(12) 0.4557(10) -0.1569(7) 0.110(6) Uiso 1 calc R .
H42C H 0.2274(12) 0.5257(10) -0.1639(7) 0.110(6) Uiso 1 calc R .
N3 N 0.1291(5) 0.0230(4) 0.1644(3) 0.035(2) Uani 1 d . .
H3 H 0.1587(5) 0.0785(4) 0.1552(3) 0.049(16) Uiso 1 calc R .
C43 C 0.1873(6) 0.0365(6) 0.2305(4) 0.041(2) Uani 1 d . .
H43A H 0.1746(6) 0.0757(6) 0.2624(4) 0.070(4) Uiso 1 calc R .
H43B H 0.1645(6) -0.0233(6) 0.2398(4) 0.070(4) Uiso 1 calc R .
C44 C 0.2959(6) 0.0793(6) 0.2367(4) 0.041(2) Uani 1 d . .
H44A H 0.3179(6) 0.1332(6) 0.2200(4) 0.070(4) Uiso 1 calc R .
H44B H 0.3112(6) 0.0350(6) 0.2120(4) 0.070(4) Uiso 1 calc R .
C45 C 0.3487(6) 0.1079(6) 0.3079(5) 0.044(2) Uani 1 d . .
H45A H 0.3309(6) 0.1507(6) 0.3319(5) 0.070(4) Uiso 1 calc R .
H45B H 0.3253(6) 0.0533(6) 0.3238(5) 0.070(4) Uiso 1 calc R .
C46 C 0.4599(7) 0.1533(6) 0.3212(6) 0.063(3) Uani 1 d . .
H46A H 0.4872(7) 0.1691(6) 0.3666(6) 0.110(6) Uiso 1 calc R .
H46B H 0.4842(7) 0.2085(6) 0.3068(6) 0.110(6) Uiso 1 calc R .
H46C H 0.4785(7) 0.1110(6) 0.2987(6) 0.110(6) Uiso 1 calc R .
C47 C 0.0283(6) 0.0067(6) 0.1685(4) 0.040(2) Uani 1 d . .
H47A H 0.0342(6) 0.0546(6) 0.2040(4) 0.070(4) Uiso 1 calc R .
H47B H -0.0062(6) -0.0524(6) 0.1780(4) 0.070(4) Uiso 1 calc R .
C48 C -0.0324(6) 0.0060(6) 0.1084(4) 0.040(2) Uani 1 d . .
H48A H -0.0484(6) -0.0480(6) 0.0741(4) 0.070(4) Uiso 1 calc R .
H48B H 0.0051(6) 0.0609(6) 0.0948(4) 0.070(4) Uiso 1 calc R .
C49 C -0.1268(7) 0.0041(7) 0.1208(5) 0.053(3) Uani 1 d . .
H49A H -0.1105(7) 0.0544(7) 0.1582(5) 0.070(4) Uiso 1 calc R .
H49B H -0.1668(7) -0.0538(7) 0.1303(5) 0.070(4) Uiso 1 calc R .
C50 C -0.1865(8) 0.0135(7) 0.0628(5) 0.060(3) Uani 1 d . .
H50A H -0.2449(8) 0.0119(7) 0.0727(5) 0.110(6) Uiso 1 calc R .
H50B H -0.2039(8) -0.0369(7) 0.0259(5) 0.110(6) Uiso 1 calc R .
H50C H -0.1476(8) 0.0712(7) 0.0538(5) 0.110(6) Uiso 1 calc R .
C51 C 0.1333(6) -0.0457(5) 0.1117(4) 0.037(2) Uani 1 d . .
H51A H 0.2015(6) -0.0266(5) 0.1118(4) 0.070(4) Uiso 1 calc R .
H51B H 0.1017(6) -0.0445(5) 0.0708(4) 0.070(4) Uiso 1 calc R .
C52 C 0.0848(6) -0.1451(5) 0.1170(4) 0.042(2) Uani 1 d . .
H52A H 0.0171(6) -0.1645(5) 0.1185(4) 0.070(4) Uiso 1 calc R .
H52B H 0.1184(6) -0.1482(5) 0.1566(4) 0.070(4) Uiso 1 calc R .
C53 C 0.0884(7) -0.2103(6) 0.0597(5) 0.053(3) Uani 1 d . .
H53A H 0.0519(7) -0.2097(6) 0.0203(5) 0.070(4) Uiso 1 calc R .
H53B H 0.1558(7) -0.1891(6) 0.0569(5) 0.070(4) Uiso 1 calc R .
C54 C 0.0452(9) -0.3079(6) 0.0667(6) 0.080(4) Uani 1 d . .
H54A H 0.0479(9) -0.3480(6) 0.0303(6) 0.110(6) Uiso 1 calc R .
H54B H -0.0218(9) -0.3291(6) 0.0688(6) 0.110(6) Uiso 1 calc R .
H54C H 0.0820(9) -0.3085(6) 0.1053(6) 0.110(6) Uiso 1 calc R .
C55 C -0.4537(9) 0.2454(12) 0.1846(6) 0.112(6) Uani 1 d . .
H55A H -0.4954(9) 0.2714(12) 0.1721(6) 0.070(4) Uiso 1 calc R .
H55B H -0.4908(9) 0.1944(12) 0.2017(6) 0.070(4) Uiso 1 calc R .
Cl1 Cl -0.3538(3) 0.3285(4) 0.2438(2) 0.140(2) Uani 1 d . .
Cl2 Cl -0.4239(2) 0.2029(2) 0.1172(2) 0.0803(9) Uani 1 d . .
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 2.314(2) . ?
Au1 Au2 2.6055(5) . ?
Au1 Sn1 2.7353(8) . ?
Au1 Au3 2.7934(5) . ?
Au1 Sn2 2.8814(7) . ?
Au1 Sn3 2.9535(7) . ?
Au2 P2 2.299(2) . ?
Au2 Sn1 2.8114(7) . ?
Au2 Au3 2.8940(6) . ?
Au2 Sn2 3.0224(7) . ?
Au2 Sn3 3.1204(7) . ?
Au3 P3 2.317(2) . ?
Au3 Sn2 2.7329(7) . ?
Au3 Sn3 2.7371(7) . ?
Sn1 B301 2.321(8) . ?
Sn1 B303 2.329(9) . ?
Sn1 B302 2.332(9) . ?
Sn1 B305 2.336(9) . ?
Sn1 B304 2.349(11) . ?
B101 B110 1.780(14) . ?
B101 B109 1.79(2) . ?
B101 B103 1.87(2) . ?
B101 B102 1.88(2) . ?
B101 Sn3 2.312(9) . ?
B101 H101 1.10 . ?
B102 B110 1.748(14) . ?
B102 B108 1.771(15) . ?
B102 B104 1.90(2) . ?
B102 Sn3 2.328(10) . ?
B102 H102 1.10 . ?
B103 B109 1.747(14) . ?
B103 B107 1.761(15) . ?
B103 B105 1.88(2) . ?
B103 Sn3 2.359(10) . ?
B103 H103 1.10 . ?
B104 B106 1.762(14) . ?
B104 B108 1.766(14) . ?
B104 B105 1.82(2) . ?
B104 Sn3 2.315(8) . ?
B104 H104 1.10 . ?
B105 B107 1.747(15) . ?
B105 B106 1.776(14) . ?
B105 Sn3 2.341(10) . ?
B105 H105 1.10 . ?
B106 B108 1.74(2) . ?
B106 B111 1.753(14) . ?
B106 B107 1.77(2) . ?
B106 H106 1.10 . ?
B107 B111 1.746(13) . ?
B107 B109 1.77(2) . ?
B107 H107 1.10 . ?
B108 B111 1.764(14) . ?
B108 B110 1.78(2) . ?
B108 H108 1.10 . ?
B109 B111 1.765(13) . ?
B109 B110 1.814(15) . ?
B109 H109 1.10 . ?
B110 B111 1.788(14) . ?
B110 H110 1.10 . ?
B111 H111 1.10 . ?
Sn2 B203 2.322(9) . ?
Sn2 B201 2.327(9) . ?
Sn2 B205 2.328(9) . ?
Sn2 B204 2.342(9) . ?
Sn2 B202 2.347(10) . ?
B201 B209 1.760(13) . ?
B201 B210 1.761(14) . ?
B201 B203 1.88(2) . ?
B201 B202 1.907(14) . ?
B201 H201 1.10 . ?
B202 B208 1.732(14) . ?
B202 B210 1.764(13) . ?
B202 B204 1.878(14) . ?
B202 H202 1.10 . ?
B203 B209 1.762(15) . ?
B203 B207 1.767(13) . ?
B203 B205 1.887(14) . ?
B203 H203 1.10 . ?
B204 B208 1.750(14) . ?
B204 B206 1.774(13) . ?
B204 B205 1.876(14) . ?
B204 H204 1.10 . ?
B205 B207 1.754(12) . ?
B205 B206 1.791(14) . ?
B205 H205 1.10 . ?
B206 B208 1.78(2) . ?
B206 B211 1.788(15) . ?
B206 B207 1.793(14) . ?
B206 H206 1.10 . ?
B207 B209 1.780(14) . ?
B207 B211 1.802(14) . ?
B207 H207 1.10 . ?
B208 B210 1.777(15) . ?
B208 B211 1.783(13) . ?
B208 H208 1.10 . ?
B209 B211 1.775(13) . ?
B209 B210 1.790(14) . ?
B209 H209 1.10 . ?
B210 B211 1.767(15) . ?
B210 H210 1.10 . ?
B211 H211 1.10 . ?
B301 B307 1.760(15) . ?
B301 B306 1.766(14) . ?
B301 B305 1.856(15) . ?
B301 B302 1.859(14) . ?
B301 H301 1.10 . ?
B302 B308 1.737(14) . ?
B302 B307 1.736(14) . ?
B302 B303 1.841(14) . ?
B302 H302 1.10 . ?
B303 B308 1.760(13) . ?
B303 B309 1.761(14) . ?
B303 B304 1.888(15) . ?
B303 H303 1.10 . ?
B304 B309 1.767(14) . ?
B304 B310 1.788(14) . ?
B304 B305 1.883(13) . ?
B304 H304 1.10 . ?
B305 B310 1.754(14) . ?
B305 B306 1.758(14) . ?
B305 H305 1.10 . ?
B306 B311 1.772(13) . ?
B306 B307 1.78(2) . ?
B306 B310 1.787(14) . ?
B306 H306 1.10 . ?
B307 B308 1.782(15) . ?
B307 B311 1.812(15) . ?
B307 H307 1.10 . ?
B308 B309 1.772(15) . ?
B308 B311 1.785(14) . ?
B308 H308 1.10 . ?
B309 B311 1.773(12) . ?
B309 B310 1.79(2) . ?
B309 H309 1.10 . ?
B310 B311 1.778(14) . ?
B310 H310 1.10 . ?
B311 H311 1.10 . ?
P1 C7 1.816(8) . ?
P1 C9 1.818(8) . ?
P1 C11 1.833(8) . ?
C1 C2 1.534(12) . ?
C1 P3 1.809(9) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
C3 C4 1.40(2) . ?
C3 P3 1.848(12) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 C6 1.502(15) . ?
C5 P3 1.808(10) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
P2 C13 1.804(10) . ?
P2 C17 1.810(10) . ?
P2 C15 1.839(10) . ?
C7 C8 1.531(11) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C10 1.526(11) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.536(11) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C14 1.545(14) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 C16 1.478(13) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 C18 1.530(15) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
N1 C19 1.501(11) . ?
N1 C23 1.512(11) . ?
N1 C27 1.541(11) . ?
N1 H1 0.91 . ?
C19 C20 1.548(14) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 C21 1.573(14) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.483(13) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 C24 1.522(12) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 C25 1.538(12) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.522(13) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 C28 1.522(12) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 C29 1.537(13) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.57(2) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
N2 C39 1.502(12) . ?
N2 C31 1.505(11) . ?
N2 C35 1.506(11) . ?
N2 H2 0.91 . ?
C31 C32 1.498(14) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 C33 1.481(14) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 C34 1.47(2) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 C36 1.497(14) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 C37 1.517(13) . ?
C36 H36A 0.97 . ?
C36 H36B 0.97 . ?
C37 C38 1.532(14) . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 C40 1.505(15) . ?
C39 H39A 0.97 . ?
C39 H39B 0.97 . ?
C40 C41 1.53(2) . ?
C40 H40A 0.97 . ?
C40 H40B 0.97 . ?
C41 C42 1.50(2) . ?
C41 H41A 0.97 . ?
C41 H41B 0.97 . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
N3 C47 1.499(10) . ?
N3 C51 1.500(10) . ?
N3 C43 1.521(11) . ?
N3 H3 0.91 . ?
C43 C44 1.502(12) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C44 C45 1.536(12) . ?
C44 H44A 0.97 . ?
C44 H44B 0.97 . ?
C45 C46 1.522(12) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C47 C48 1.508(12) . ?
C47 H47A 0.97 . ?
C47 H47B 0.97 . ?
C48 C49 1.529(12) . ?
C48 H48A 0.97 . ?
C48 H48B 0.97 . ?
C49 C50 1.544(14) . ?
C49 H49A 0.97 . ?
C49 H49B 0.97 . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 C52 1.526(10) . ?
C51 H51A 0.97 . ?
C51 H51B 0.97 . ?
C52 C53 1.528(12) . ?
C52 H52A 0.97 . ?
C52 H52B 0.97 . ?
C53 C54 1.510(13) . ?
C53 H53A 0.97 . ?
C53 H53B 0.97 . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
C55 Cl1 1.712(13) . ?
C55 Cl2 1.728(12) . ?
C55 H55A 0.97 . ?
C55 H55B 0.97 . ?
